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 3hpg_1_C DATA FIRST_RESID 4 DATA SEQUENCE NIPLAEEEHN KWHQDAVSLH LEFGIPRTAA EDIVQQCDVC QENKMXXXXX DATA SEQUENCE XXXXXXIDHW QVDYTHYEDK IILVWVETNS GLIYAERVKG ETGQEFRVQT DATA SEQUENCE MKWYAMFAPK SLQSDNGPAF VAESTQLLMK YLGIEHTTGI PWNPQSQALV DATA SEQUENCE ERTHQTLKNT LEKLIPMFNA FESALAGTLI TLNIKRKGGL GTSPMDIFIF DATA SEQUENCE NKEQQRIQQ 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.489 175.510 -0.035 0.000 1.280 4 N CA 0.000 53.063 53.050 0.021 0.000 0.885 4 N CB 0.000 38.541 38.487 0.090 0.000 1.341 5 I N 1.334 121.887 120.570 -0.028 0.000 2.286 5 I HA -0.111 4.058 4.170 -0.001 0.000 0.248 5 I C -0.839 175.219 176.117 -0.098 0.000 1.115 5 I CA 1.346 62.614 61.300 -0.054 0.000 1.392 5 I CB -0.917 37.068 38.000 -0.025 0.000 1.065 5 I HN 0.040 nan 8.210 nan 0.000 0.418 6 P HA -0.107 nan 4.420 nan 0.000 0.222 6 P C 1.950 179.173 177.300 -0.128 0.000 1.153 6 P CA 1.062 64.110 63.100 -0.086 0.000 0.798 6 P CB 0.099 31.766 31.700 -0.055 0.000 0.796 7 L N -0.411 120.715 121.223 -0.162 0.000 2.005 7 L HA -0.126 4.214 4.340 -0.001 0.000 0.207 7 L C 2.300 178.876 176.870 -0.490 0.000 1.072 7 L CA 1.782 56.479 54.840 -0.237 0.000 0.744 7 L CB -0.907 41.045 42.059 -0.178 0.000 0.895 7 L HN -0.064 nan 8.230 nan 0.000 0.433 8 A N -0.335 122.053 122.820 -0.720 0.000 1.892 8 A HA -0.339 3.981 4.320 -0.001 0.000 0.218 8 A C 2.195 179.559 177.584 -0.367 0.000 1.188 8 A CA 2.259 53.729 52.037 -0.945 0.000 0.631 8 A CB -0.797 17.895 19.000 -0.513 0.000 0.822 8 A HN 0.648 nan 8.150 nan 0.000 0.447 9 E N -0.660 119.408 120.200 -0.219 0.000 2.106 9 E HA -0.233 4.116 4.350 -0.001 0.000 0.192 9 E C 2.011 178.566 176.600 -0.076 0.000 0.984 9 E CA 1.297 57.629 56.400 -0.112 0.000 0.806 9 E CB -0.112 29.528 29.700 -0.100 0.000 0.750 9 E HN 0.783 nan 8.360 nan 0.000 0.458 10 E N 0.145 120.274 120.200 -0.118 0.000 2.047 10 E HA -0.213 4.137 4.350 -0.001 0.000 0.191 10 E C 1.883 178.424 176.600 -0.098 0.000 0.987 10 E CA 1.183 57.525 56.400 -0.096 0.000 0.799 10 E CB 0.076 29.719 29.700 -0.094 0.000 0.752 10 E HN 0.068 nan 8.360 nan 0.000 0.449 11 E N -0.767 119.378 120.200 -0.092 0.000 2.208 11 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 11 E C 1.630 178.258 176.600 0.046 0.000 0.988 11 E CA 1.133 57.546 56.400 0.022 0.000 0.828 11 E CB -0.125 29.682 29.700 0.179 0.000 0.763 11 E HN 0.405 nan 8.360 nan 0.000 0.478 12 H N -0.129 118.899 119.070 -0.070 0.000 2.326 12 H HA -0.012 4.544 4.556 -0.001 0.000 0.301 12 H C 1.534 176.662 175.328 -0.333 0.000 1.081 12 H CA 1.856 57.858 56.048 -0.077 0.000 1.334 12 H CB 0.032 29.777 29.762 -0.027 0.000 1.385 12 H HN 0.077 nan 8.280 nan 0.000 0.504 13 N N 0.488 119.101 118.700 -0.146 0.000 2.417 13 N HA -0.126 4.613 4.740 -0.001 0.000 0.187 13 N C 1.397 176.576 175.510 -0.550 0.000 1.027 13 N CA 1.164 54.040 53.050 -0.290 0.000 0.891 13 N CB -0.067 38.359 38.487 -0.101 0.000 0.956 13 N HN 0.526 nan 8.380 nan 0.000 0.442 14 K N -1.367 118.678 120.400 -0.591 0.000 2.067 14 K HA 0.019 4.338 4.320 -0.001 0.000 0.203 14 K C 1.355 177.382 176.600 -0.954 0.000 1.048 14 K CA 0.942 56.708 56.287 -0.868 0.000 0.954 14 K CB 0.066 31.890 32.500 -1.127 0.000 0.737 14 K HN 0.249 nan 8.250 nan 0.000 0.444 15 W N -1.155 119.949 121.300 -0.327 0.000 2.873 15 W HA 0.186 4.846 4.660 -0.001 0.000 0.282 15 W C -0.419 175.978 176.519 -0.203 0.000 1.118 15 W CA -0.537 56.695 57.345 -0.187 0.000 1.480 15 W CB 0.682 30.089 29.460 -0.088 0.000 0.954 15 W HN 0.059 nan 8.180 nan 0.000 0.591 16 H N 1.239 120.166 119.070 -0.237 0.000 2.827 16 H HA -0.143 4.412 4.556 -0.001 0.000 0.330 16 H C -0.215 174.994 175.328 -0.198 0.000 1.236 16 H CA 0.807 56.516 56.048 -0.565 0.000 1.165 16 H CB -1.944 27.670 29.762 -0.246 0.000 1.532 16 H HN 0.304 nan 8.280 nan 0.000 0.434 17 Q N 0.499 120.301 119.800 0.004 0.000 2.396 17 Q HA 0.222 4.561 4.340 -0.001 0.000 0.221 17 Q C 0.711 176.860 176.000 0.247 0.000 1.025 17 Q CA -0.596 55.309 55.803 0.169 0.000 0.946 17 Q CB 0.849 29.705 28.738 0.198 0.000 1.224 17 Q HN 0.222 nan 8.270 nan 0.000 0.539 18 D N -0.220 120.288 120.400 0.181 0.000 2.461 18 D HA -0.102 4.537 4.640 -0.001 0.000 0.231 18 D C 0.633 177.050 176.300 0.195 0.000 1.208 18 D CA 0.672 54.771 54.000 0.166 0.000 0.879 18 D CB 0.591 41.465 40.800 0.123 0.000 1.220 18 D HN 0.688 nan 8.370 nan 0.000 0.480 19 A N 1.645 124.555 122.820 0.150 0.000 1.933 19 A HA -0.129 4.191 4.320 -0.001 0.000 0.218 19 A C 2.260 179.935 177.584 0.151 0.000 1.175 19 A CA 1.118 53.232 52.037 0.129 0.000 0.628 19 A CB -0.401 18.645 19.000 0.076 0.000 0.814 19 A HN 0.424 nan 8.150 nan 0.000 0.444 20 V N -0.312 119.684 119.914 0.137 0.000 2.453 20 V HA -0.174 3.946 4.120 -0.001 0.000 0.247 20 V C 2.729 178.919 176.094 0.160 0.000 1.048 20 V CA 2.151 64.545 62.300 0.156 0.000 1.049 20 V CB -0.695 31.197 31.823 0.115 0.000 0.672 20 V HN 0.541 nan 8.190 nan 0.000 0.457 21 S N 0.156 115.934 115.700 0.131 0.000 2.356 21 S HA -0.089 4.381 4.470 -0.001 0.000 0.223 21 S C 1.944 176.624 174.600 0.134 0.000 1.032 21 S CA 1.375 59.633 58.200 0.097 0.000 1.005 21 S CB -0.350 62.905 63.200 0.091 0.000 0.867 21 S HN 0.445 nan 8.310 nan 0.000 0.449 22 L N 0.661 122.027 121.223 0.238 0.000 2.042 22 L HA -0.204 4.136 4.340 -0.001 0.000 0.210 22 L C 2.560 179.633 176.870 0.338 0.000 1.076 22 L CA 1.818 56.881 54.840 0.371 0.000 0.749 22 L CB -0.662 41.593 42.059 0.326 0.000 0.893 22 L HN 0.422 nan 8.230 nan 0.000 0.432 23 H N 0.384 119.543 119.070 0.148 0.000 2.326 23 H HA -0.133 4.422 4.556 -0.001 0.000 0.301 23 H C 2.069 177.437 175.328 0.067 0.000 1.081 23 H CA 1.656 57.767 56.048 0.104 0.000 1.334 23 H CB -0.167 29.636 29.762 0.068 0.000 1.385 23 H HN 0.166 nan 8.280 nan 0.000 0.504 24 L N -0.220 120.907 121.223 -0.161 0.000 2.376 24 L HA -0.011 4.329 4.340 -0.001 0.000 0.219 24 L C 2.415 179.149 176.870 -0.226 0.000 1.133 24 L CA 1.342 56.020 54.840 -0.271 0.000 0.816 24 L CB -0.129 41.850 42.059 -0.133 0.000 0.933 24 L HN 0.445 nan 8.230 nan 0.000 0.449 25 E N -0.332 119.731 120.200 -0.228 0.000 2.201 25 E HA -0.022 4.327 4.350 -0.001 0.000 0.193 25 E C 1.333 177.615 176.600 -0.531 0.000 0.957 25 E CA 0.390 56.523 56.400 -0.445 0.000 0.858 25 E CB 0.258 29.550 29.700 -0.680 0.000 0.816 25 E HN 0.398 nan 8.360 nan 0.000 0.475 26 F N -0.247 119.697 119.950 -0.011 0.000 2.653 26 F HA 0.377 4.904 4.527 -0.001 0.000 0.304 26 F C 1.257 177.055 175.800 -0.004 0.000 1.092 26 F CA 0.275 58.277 58.000 0.004 0.000 1.279 26 F CB 1.074 40.092 39.000 0.031 0.000 1.044 26 F HN 0.109 nan 8.300 nan 0.000 0.564 27 G N 2.427 111.267 108.800 0.067 0.000 2.321 27 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.287 27 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.287 27 G C 0.432 175.414 174.900 0.137 0.000 1.018 27 G CA 0.613 45.729 45.100 0.027 0.000 0.855 27 G HN 0.605 nan 8.290 nan 0.000 0.507 28 I N -2.384 118.312 120.570 0.210 0.000 2.662 28 I HA 0.595 4.764 4.170 -0.001 0.000 0.291 28 I C -1.883 174.387 176.117 0.255 0.000 1.046 28 I CA -2.739 58.676 61.300 0.191 0.000 1.361 28 I CB 0.792 38.881 38.000 0.149 0.000 1.429 28 I HN -0.142 nan 8.210 nan 0.000 0.558 29 P HA 0.004 nan 4.420 nan 0.000 0.261 29 P C 0.094 177.386 177.300 -0.012 0.000 1.183 29 P CA -0.022 63.117 63.100 0.064 0.000 0.761 29 P CB 0.436 32.152 31.700 0.028 0.000 0.785 30 R N 1.977 122.346 120.500 -0.219 0.000 2.293 30 R HA -0.115 4.225 4.340 -0.001 0.000 0.219 30 R C 1.194 177.433 176.300 -0.100 0.000 1.091 30 R CA 1.850 57.793 56.100 -0.262 0.000 1.004 30 R CB -1.327 28.656 30.300 -0.528 0.000 0.865 30 R HN 0.447 nan 8.270 nan 0.000 0.469 31 T N -2.479 112.032 114.554 -0.071 0.000 2.985 31 T HA 0.181 4.531 4.350 -0.001 0.000 0.266 31 T C 2.098 176.785 174.700 -0.022 0.000 1.076 31 T CA 0.530 62.606 62.100 -0.040 0.000 1.135 31 T CB 0.125 68.973 68.868 -0.034 0.000 0.890 31 T HN 0.319 nan 8.240 nan 0.000 0.480 32 A N 1.478 124.293 122.820 -0.009 0.000 1.929 32 A HA 0.536 4.855 4.320 -0.001 0.000 0.216 32 A C 2.731 180.314 177.584 -0.001 0.000 1.176 32 A CA 1.353 53.388 52.037 -0.003 0.000 0.628 32 A CB -1.180 17.827 19.000 0.012 0.000 0.816 32 A HN 0.694 nan 8.150 nan 0.000 0.444 33 A N -0.111 122.723 122.820 0.024 0.000 1.897 33 A HA -0.099 4.220 4.320 -0.001 0.000 0.215 33 A C 1.839 179.430 177.584 0.012 0.000 1.181 33 A CA 1.548 53.611 52.037 0.044 0.000 0.620 33 A CB -0.483 18.588 19.000 0.118 0.000 0.821 33 A HN 0.549 nan 8.150 nan 0.000 0.443 34 E N -0.189 120.012 120.200 0.002 0.000 2.265 34 E HA -0.164 4.185 4.350 -0.001 0.000 0.196 34 E C 1.139 177.725 176.600 -0.023 0.000 0.996 34 E CA 0.986 57.383 56.400 -0.005 0.000 0.832 34 E CB -0.014 29.680 29.700 -0.009 0.000 0.756 34 E HN 0.518 nan 8.360 nan 0.000 0.491 35 D N 0.075 120.455 120.400 -0.033 0.000 2.120 35 D HA -0.055 4.584 4.640 -0.001 0.000 0.202 35 D C 1.923 178.177 176.300 -0.076 0.000 0.972 35 D CA 0.622 54.595 54.000 -0.044 0.000 0.837 35 D CB 0.008 40.786 40.800 -0.037 0.000 0.989 35 D HN 0.179 nan 8.370 nan 0.000 0.469 36 I N 0.779 121.285 120.570 -0.106 0.000 2.194 36 I HA -0.259 3.910 4.170 -0.001 0.000 0.246 36 I C 2.363 178.286 176.117 -0.323 0.000 1.093 36 I CA 0.785 61.963 61.300 -0.202 0.000 1.355 36 I CB -0.271 37.594 38.000 -0.225 0.000 1.046 36 I HN -0.090 nan 8.210 nan 0.000 0.413 37 V N -0.091 119.677 119.914 -0.244 0.000 2.453 37 V HA -0.197 3.923 4.120 -0.001 0.000 0.247 37 V C 2.412 178.476 176.094 -0.050 0.000 1.048 37 V CA 1.435 63.645 62.300 -0.150 0.000 1.049 37 V CB -0.626 31.202 31.823 0.008 0.000 0.672 37 V HN 0.429 nan 8.190 nan 0.000 0.457 38 Q N -0.075 119.700 119.800 -0.043 0.000 2.230 38 Q HA -0.132 4.207 4.340 -0.001 0.000 0.202 38 Q C 2.022 178.008 176.000 -0.023 0.000 0.963 38 Q CA 1.193 56.984 55.803 -0.021 0.000 0.866 38 Q CB -0.061 28.665 28.738 -0.019 0.000 0.931 38 Q HN 0.693 nan 8.270 nan 0.000 0.452 39 Q N -1.128 118.647 119.800 -0.041 0.000 2.360 39 Q HA 0.073 4.413 4.340 -0.001 0.000 0.202 39 Q C 0.100 176.091 176.000 -0.015 0.000 0.915 39 Q CA -0.313 55.471 55.803 -0.030 0.000 0.943 39 Q CB 0.580 29.295 28.738 -0.039 0.000 1.064 39 Q HN 0.104 nan 8.270 nan 0.000 0.511 40 C N 1.661 120.958 119.300 -0.004 0.000 2.303 40 C HA 0.124 4.583 4.460 -0.001 0.000 0.341 40 C C 1.323 176.348 174.990 0.058 0.000 1.244 40 C CA -0.724 58.333 59.018 0.066 0.000 1.765 40 C CB -0.148 27.702 27.740 0.183 0.000 2.379 40 C HN 0.516 nan 8.230 nan 0.000 0.530 41 D N 3.039 123.467 120.400 0.046 0.000 2.097 41 D HA -0.136 4.504 4.640 -0.001 0.000 0.195 41 D C 2.085 178.385 176.300 0.001 0.000 0.989 41 D CA 1.377 55.388 54.000 0.019 0.000 0.827 41 D CB 0.079 40.888 40.800 0.015 0.000 0.966 41 D HN 0.566 nan 8.370 nan 0.000 0.456 42 V N 1.322 121.231 119.914 -0.009 0.000 2.250 42 V HA -0.311 3.808 4.120 -0.001 0.000 0.250 42 V C 2.838 178.858 176.094 -0.123 0.000 1.060 42 V CA 1.543 63.778 62.300 -0.109 0.000 1.030 42 V CB -0.831 30.824 31.823 -0.279 0.000 0.643 42 V HN 0.303 nan 8.190 nan 0.000 0.445 43 C N -0.811 118.446 119.300 -0.071 0.000 2.435 43 C HA -0.101 4.359 4.460 -0.001 0.000 0.279 43 C C 2.914 177.904 174.990 -0.001 0.000 1.321 43 C CA 0.597 59.604 59.018 -0.019 0.000 1.752 43 C CB -0.949 26.862 27.740 0.118 0.000 1.959 43 C HN 0.586 nan 8.230 nan 0.000 0.500 44 Q N 0.774 120.577 119.800 0.005 0.000 2.046 44 Q HA -0.124 4.216 4.340 -0.001 0.000 0.200 44 Q C 1.788 177.784 176.000 -0.007 0.000 0.975 44 Q CA 1.346 57.150 55.803 0.003 0.000 0.836 44 Q CB -0.599 28.142 28.738 0.004 0.000 0.896 44 Q HN 0.709 nan 8.270 nan 0.000 0.428 45 E N 0.748 120.939 120.200 -0.015 0.000 2.515 45 E HA -0.043 4.307 4.350 -0.001 0.000 0.201 45 E C -0.138 176.450 176.600 -0.020 0.000 1.071 45 E CA 0.168 56.558 56.400 -0.017 0.000 0.880 45 E CB 0.115 29.804 29.700 -0.020 0.000 0.828 45 E HN 0.223 nan 8.360 nan 0.000 0.540 46 N N -0.508 118.177 118.700 -0.024 0.000 2.648 46 N HA 0.109 4.848 4.740 -0.001 0.000 0.261 46 N C 0.145 175.649 175.510 -0.009 0.000 1.138 46 N CA 0.068 53.105 53.050 -0.022 0.000 0.804 46 N CB 1.671 40.132 38.487 -0.043 0.000 1.237 46 N HN -0.010 nan 8.380 nan 0.000 0.532 47 K N 1.111 121.511 120.400 -0.001 0.000 2.216 47 K HA 0.416 4.736 4.320 -0.001 0.000 0.207 47 K C 0.794 177.402 176.600 0.012 0.000 1.041 47 K CA 0.971 57.263 56.287 0.007 0.000 0.966 47 K CB 0.404 32.908 32.500 0.006 0.000 0.955 47 K HN 0.551 nan 8.250 nan 0.000 0.468 61 D N 2.064 122.516 120.400 0.088 0.000 2.701 61 D HA -0.251 4.388 4.640 -0.001 0.000 0.235 61 D C -0.062 176.432 176.300 0.324 0.000 1.155 61 D CA 1.295 55.417 54.000 0.203 0.000 0.649 61 D CB -1.234 39.672 40.800 0.176 0.000 1.050 61 D HN 0.694 nan 8.370 nan 0.000 0.425 62 H N -1.241 117.892 119.070 0.104 0.000 2.511 62 H HA 0.515 5.071 4.556 -0.001 0.000 0.328 62 H C -0.904 174.482 175.328 0.097 0.000 1.044 62 H CA -0.546 55.614 56.048 0.188 0.000 1.212 62 H CB 0.558 30.386 29.762 0.111 0.000 1.428 62 H HN 0.002 nan 8.280 nan 0.000 0.483 63 W N 3.136 124.293 121.300 -0.239 0.000 2.719 63 W HA 0.447 5.107 4.660 -0.001 0.000 0.352 63 W C -0.469 175.870 176.519 -0.299 0.000 1.085 63 W CA -0.741 56.548 57.345 -0.093 0.000 1.187 63 W CB 1.528 31.160 29.460 0.286 0.000 1.417 63 W HN 0.452 nan 8.180 nan 0.000 0.557 64 Q N 1.539 121.382 119.800 0.071 0.000 2.312 64 Q HA 0.585 4.925 4.340 -0.001 0.000 0.263 64 Q C -1.195 174.725 176.000 -0.134 0.000 0.995 64 Q CA -0.602 55.167 55.803 -0.056 0.000 0.853 64 Q CB 2.177 30.904 28.738 -0.018 0.000 1.300 64 Q HN 0.431 nan 8.270 nan 0.000 0.448 65 V N 2.355 122.010 119.914 -0.431 0.000 2.513 65 V HA 0.576 4.695 4.120 -0.001 0.000 0.299 65 V C -0.366 175.385 176.094 -0.572 0.000 1.035 65 V CA -0.739 61.091 62.300 -0.783 0.000 0.889 65 V CB 1.832 32.804 31.823 -1.417 0.000 0.988 65 V HN 0.727 nan 8.190 nan 0.000 0.440 66 D N 0.699 120.869 120.400 -0.383 0.000 2.602 66 D HA 0.437 5.077 4.640 -0.001 0.000 0.236 66 D C -1.647 174.597 176.300 -0.093 0.000 1.209 66 D CA -0.389 53.556 54.000 -0.093 0.000 0.831 66 D CB 2.493 43.289 40.800 -0.007 0.000 1.478 66 D HN 0.454 nan 8.370 nan 0.000 0.438 67 Y N 0.297 120.629 120.300 0.054 0.000 2.308 67 Y HA 0.435 4.985 4.550 -0.001 0.000 0.329 67 Y C 0.887 176.775 175.900 -0.020 0.000 1.111 67 Y CA 0.039 58.119 58.100 -0.032 0.000 1.179 67 Y CB 1.900 40.292 38.460 -0.114 0.000 1.201 67 Y HN 0.008 nan 8.280 nan 0.000 0.483 68 T N 2.687 117.317 114.554 0.126 0.000 2.900 68 T HA 0.460 4.810 4.350 -0.001 0.000 0.295 68 T C -1.515 173.216 174.700 0.052 0.000 1.044 68 T CA -0.810 61.397 62.100 0.178 0.000 0.995 68 T CB 0.292 69.364 68.868 0.340 0.000 1.072 68 T HN 0.544 nan 8.240 nan 0.000 0.473 69 H N 1.921 121.076 119.070 0.143 0.000 2.457 69 H HA 0.504 5.060 4.556 -0.001 0.000 0.335 69 H C -1.293 174.143 175.328 0.180 0.000 1.115 69 H CA -0.551 55.572 56.048 0.123 0.000 1.219 69 H CB 0.898 30.689 29.762 0.047 0.000 1.471 69 H HN 0.586 nan 8.280 nan 0.000 0.491 70 Y N 1.903 122.291 120.300 0.146 0.000 2.535 70 Y HA 0.205 4.754 4.550 -0.001 0.000 0.341 70 Y C -0.256 175.676 175.900 0.054 0.000 1.041 70 Y CA -0.599 57.573 58.100 0.120 0.000 1.307 70 Y CB 0.512 39.078 38.460 0.176 0.000 1.095 70 Y HN 0.948 nan 8.280 nan 0.000 0.534 71 E N 4.252 124.332 120.200 -0.201 0.000 2.264 71 E HA -0.229 4.121 4.350 -0.001 0.000 0.223 71 E C -0.832 175.727 176.600 -0.070 0.000 1.220 71 E CA 0.910 57.184 56.400 -0.211 0.000 0.692 71 E CB -1.036 28.431 29.700 -0.387 0.000 1.203 71 E HN 0.938 nan 8.360 nan 0.000 0.384 72 D N -0.074 120.306 120.400 -0.034 0.000 2.697 72 D HA -0.191 4.449 4.640 -0.001 0.000 0.238 72 D C -0.630 175.636 176.300 -0.056 0.000 1.152 72 D CA 1.915 55.899 54.000 -0.027 0.000 0.666 72 D CB -0.510 40.269 40.800 -0.037 0.000 1.037 72 D HN 0.480 nan 8.370 nan 0.000 0.423 73 K N 0.045 120.419 120.400 -0.044 0.000 2.589 73 K HA 0.456 4.775 4.320 -0.001 0.000 0.253 73 K C -0.708 175.864 176.600 -0.046 0.000 0.974 73 K CA -0.511 55.693 56.287 -0.138 0.000 0.835 73 K CB 1.662 33.938 32.500 -0.375 0.000 1.272 73 K HN 0.003 nan 8.250 nan 0.000 0.444 74 I N 4.737 125.274 120.570 -0.054 0.000 2.385 74 I HA 0.432 4.601 4.170 -0.001 0.000 0.294 74 I C -0.326 175.812 176.117 0.036 0.000 0.988 74 I CA -0.770 60.502 61.300 -0.047 0.000 1.265 74 I CB 1.091 39.049 38.000 -0.071 0.000 1.388 74 I HN 0.417 nan 8.210 nan 0.000 0.480 75 I N 6.751 127.354 120.570 0.056 0.000 2.439 75 I HA 0.228 4.398 4.170 -0.001 0.000 0.285 75 I C -0.809 175.324 176.117 0.025 0.000 1.021 75 I CA -0.745 60.605 61.300 0.083 0.000 1.091 75 I CB 2.123 40.196 38.000 0.120 0.000 1.242 75 I HN 0.330 nan 8.210 nan 0.000 0.439 76 L N 8.487 129.682 121.223 -0.046 0.000 2.278 76 L HA 0.385 4.724 4.340 -0.001 0.000 0.287 76 L C -0.561 176.158 176.870 -0.252 0.000 1.072 76 L CA 0.053 54.729 54.840 -0.273 0.000 0.819 76 L CB 1.014 42.917 42.059 -0.260 0.000 1.176 76 L HN 0.326 nan 8.230 nan 0.000 0.435 77 V N 5.646 125.385 119.914 -0.291 0.000 2.326 77 V HA 0.279 4.399 4.120 -0.001 0.000 0.281 77 V C -0.754 175.197 176.094 -0.238 0.000 1.015 77 V CA -0.553 61.633 62.300 -0.190 0.000 0.823 77 V CB 0.540 32.263 31.823 -0.166 0.000 1.009 77 V HN 0.689 nan 8.190 nan 0.000 0.436 78 W N 3.874 125.117 121.300 -0.095 0.000 2.365 78 W HA 0.675 5.334 4.660 -0.001 0.000 0.316 78 W C -0.332 176.323 176.519 0.225 0.000 1.164 78 W CA -0.676 56.681 57.345 0.021 0.000 1.204 78 W CB 1.180 30.605 29.460 -0.058 0.000 1.213 78 W HN 0.268 nan 8.180 nan 0.000 0.539 79 V N 2.805 122.988 119.914 0.449 0.000 2.482 79 V HA 0.148 4.268 4.120 -0.001 0.000 0.295 79 V C -0.117 175.905 176.094 -0.120 0.000 1.026 79 V CA -1.355 61.035 62.300 0.150 0.000 0.856 79 V CB 1.498 33.335 31.823 0.023 0.000 1.001 79 V HN 0.452 nan 8.190 nan 0.000 0.424 80 E N 2.774 122.507 120.200 -0.779 0.000 2.220 80 E HA 0.066 4.415 4.350 -0.001 0.000 0.272 80 E C 1.209 177.540 176.600 -0.448 0.000 1.099 80 E CA 0.215 55.921 56.400 -1.155 0.000 0.907 80 E CB 1.508 30.275 29.700 -1.555 0.000 1.022 80 E HN 0.913 nan 8.360 nan 0.000 0.428 81 T N 1.318 115.724 114.554 -0.245 0.000 3.051 81 T HA -0.082 4.268 4.350 -0.001 0.000 0.269 81 T C 1.207 175.880 174.700 -0.044 0.000 1.127 81 T CA 0.546 62.609 62.100 -0.062 0.000 1.107 81 T CB 0.172 69.093 68.868 0.088 0.000 0.898 81 T HN 0.274 nan 8.240 nan 0.000 0.517 82 N N 0.903 119.558 118.700 -0.075 0.000 2.414 82 N HA 0.005 4.745 4.740 -0.001 0.000 0.177 82 N C 1.790 177.290 175.510 -0.017 0.000 1.062 82 N CA 1.143 54.178 53.050 -0.025 0.000 0.890 82 N CB 0.445 38.930 38.487 -0.004 0.000 1.070 82 N HN 0.613 nan 8.380 nan 0.000 0.454 83 S N -1.694 113.983 115.700 -0.039 0.000 2.539 83 S HA 0.302 4.772 4.470 -0.001 0.000 0.226 83 S C 1.346 175.925 174.600 -0.035 0.000 1.054 83 S CA 0.810 59.012 58.200 0.003 0.000 0.910 83 S CB 0.685 63.943 63.200 0.096 0.000 0.818 83 S HN 0.289 nan 8.310 nan 0.000 0.490 84 G N 1.124 109.865 108.800 -0.100 0.000 2.157 84 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.248 84 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.248 84 G C -0.084 174.750 174.900 -0.109 0.000 0.979 84 G CA 0.113 45.158 45.100 -0.092 0.000 0.650 84 G HN 0.724 nan 8.290 nan 0.000 0.529 85 L N 1.528 122.653 121.223 -0.163 0.000 2.540 85 L HA 0.563 4.902 4.340 -0.001 0.000 0.276 85 L C 0.653 177.436 176.870 -0.145 0.000 1.212 85 L CA 0.301 55.038 54.840 -0.170 0.000 0.893 85 L CB 0.549 42.418 42.059 -0.317 0.000 1.138 85 L HN 0.440 nan 8.230 nan 0.000 0.491 86 I N 5.168 125.737 120.570 -0.001 0.000 2.465 86 I HA 0.365 4.535 4.170 -0.001 0.000 0.291 86 I C -1.998 174.261 176.117 0.237 0.000 1.014 86 I CA -0.844 60.514 61.300 0.097 0.000 1.093 86 I CB 1.638 39.645 38.000 0.012 0.000 1.267 86 I HN 0.712 nan 8.210 nan 0.000 0.431 87 Y N 7.299 127.725 120.300 0.209 0.000 2.326 87 Y HA 0.800 5.350 4.550 -0.001 0.000 0.331 87 Y C -1.099 174.963 175.900 0.271 0.000 0.962 87 Y CA -0.881 57.359 58.100 0.232 0.000 1.167 87 Y CB 1.403 39.990 38.460 0.211 0.000 1.148 87 Y HN 0.750 nan 8.280 nan 0.000 0.463 88 A N 5.142 127.803 122.820 -0.264 0.000 2.414 88 A HA 0.765 5.085 4.320 -0.001 0.000 0.306 88 A C -1.424 175.964 177.584 -0.327 0.000 1.054 88 A CA -0.720 51.169 52.037 -0.247 0.000 0.724 88 A CB 1.681 20.613 19.000 -0.114 0.000 1.267 88 A HN 0.758 nan 8.150 nan 0.000 0.418 89 E N 0.388 120.458 120.200 -0.216 0.000 2.383 89 E HA 0.427 4.777 4.350 -0.001 0.000 0.275 89 E C -0.698 175.915 176.600 0.020 0.000 0.918 89 E CA -0.762 55.575 56.400 -0.105 0.000 0.764 89 E CB 1.699 31.332 29.700 -0.110 0.000 1.252 89 E HN 0.637 nan 8.360 nan 0.000 0.449 90 R N 2.986 123.541 120.500 0.091 0.000 2.296 90 R HA 0.255 4.594 4.340 -0.001 0.000 0.323 90 R C -0.952 175.409 176.300 0.101 0.000 1.067 90 R CA -0.151 56.035 56.100 0.143 0.000 0.946 90 R CB 0.383 30.821 30.300 0.230 0.000 0.991 90 R HN 0.291 nan 8.270 nan 0.000 0.448 91 V N 4.936 124.911 119.914 0.102 0.000 2.837 91 V HA 0.107 4.227 4.120 -0.001 0.000 0.310 91 V C 0.898 177.036 176.094 0.075 0.000 1.059 91 V CA -0.443 61.928 62.300 0.118 0.000 1.004 91 V CB 1.857 33.804 31.823 0.206 0.000 1.045 91 V HN 0.754 nan 8.190 nan 0.000 0.465 92 K N 1.360 121.801 120.400 0.069 0.000 2.076 92 K HA 0.285 4.604 4.320 -0.001 0.000 0.204 92 K C 0.597 177.204 176.600 0.012 0.000 1.051 92 K CA 1.029 57.336 56.287 0.034 0.000 0.949 92 K CB -0.126 32.394 32.500 0.034 0.000 0.726 92 K HN 0.900 nan 8.250 nan 0.000 0.443 93 G N -0.585 108.226 108.800 0.019 0.000 2.646 93 G HA2 0.231 4.191 3.960 -0.001 0.000 0.291 93 G HA3 0.231 4.191 3.960 -0.001 0.000 0.291 93 G C -1.215 173.632 174.900 -0.089 0.000 1.445 93 G CA -0.731 44.341 45.100 -0.046 0.000 0.814 93 G HN 0.032 nan 8.290 nan 0.000 0.495 94 E N 0.515 120.522 120.200 -0.321 0.000 2.322 94 E HA 0.075 4.424 4.350 -0.001 0.000 0.195 94 E C 1.166 177.552 176.600 -0.356 0.000 1.198 94 E CA 0.100 56.063 56.400 -0.729 0.000 1.132 94 E CB -0.113 28.872 29.700 -1.191 0.000 1.213 94 E HN 0.532 nan 8.360 nan 0.000 0.450 95 T N -2.782 111.703 114.554 -0.115 0.000 2.900 95 T HA 0.146 4.495 4.350 -0.001 0.000 0.307 95 T C 1.359 176.102 174.700 0.071 0.000 1.065 95 T CA -0.193 61.885 62.100 -0.036 0.000 1.105 95 T CB 1.702 70.571 68.868 0.001 0.000 0.979 95 T HN 0.110 nan 8.240 nan 0.000 0.544 96 G N 0.066 108.908 108.800 0.070 0.000 2.572 96 G HA2 -0.062 3.898 3.960 -0.001 0.000 0.216 96 G HA3 -0.062 3.898 3.960 -0.001 0.000 0.216 96 G C 1.307 176.348 174.900 0.236 0.000 1.133 96 G CA 0.597 45.803 45.100 0.176 0.000 0.791 96 G HN 0.855 nan 8.290 nan 0.000 0.538 97 Q N 0.159 120.048 119.800 0.149 0.000 2.096 97 Q HA -0.010 4.329 4.340 -0.001 0.000 0.197 97 Q C 2.256 178.339 176.000 0.138 0.000 0.964 97 Q CA 1.445 57.321 55.803 0.122 0.000 0.838 97 Q CB -0.113 28.669 28.738 0.073 0.000 0.906 97 Q HN 0.569 nan 8.270 nan 0.000 0.444 98 E N -0.168 120.126 120.200 0.157 0.000 2.051 98 E HA -0.220 4.130 4.350 -0.001 0.000 0.192 98 E C 1.687 178.429 176.600 0.238 0.000 0.991 98 E CA 1.351 57.853 56.400 0.171 0.000 0.799 98 E CB -0.438 29.361 29.700 0.165 0.000 0.748 98 E HN 0.429 nan 8.360 nan 0.000 0.449 99 F N 1.442 121.506 119.950 0.191 0.000 2.091 99 F HA -0.184 4.343 4.527 -0.001 0.000 0.299 99 F C 2.301 178.238 175.800 0.228 0.000 1.103 99 F CA 1.996 60.138 58.000 0.237 0.000 1.228 99 F CB -0.251 38.925 39.000 0.295 0.000 0.984 99 F HN -0.081 nan 8.300 nan 0.000 0.477 100 R N -0.259 120.308 120.500 0.111 0.000 2.103 100 R HA -0.175 4.165 4.340 -0.001 0.000 0.242 100 R C 2.204 178.482 176.300 -0.036 0.000 1.142 100 R CA 1.820 57.915 56.100 -0.007 0.000 0.960 100 R CB -0.763 29.596 30.300 0.099 0.000 0.858 100 R HN 0.289 nan 8.270 nan 0.000 0.439 101 V N 0.643 120.570 119.914 0.022 0.000 2.307 101 V HA -0.242 3.877 4.120 -0.001 0.000 0.245 101 V C 2.367 178.482 176.094 0.036 0.000 1.045 101 V CA 1.561 63.879 62.300 0.030 0.000 1.024 101 V CB -0.424 31.429 31.823 0.050 0.000 0.651 101 V HN 0.331 nan 8.190 nan 0.000 0.449 102 Q N 0.132 119.965 119.800 0.056 0.000 2.152 102 Q HA -0.233 4.106 4.340 -0.001 0.000 0.206 102 Q C 2.530 178.586 176.000 0.092 0.000 0.985 102 Q CA 2.451 58.324 55.803 0.117 0.000 0.863 102 Q CB -0.972 27.885 28.738 0.199 0.000 0.904 102 Q HN 0.809 nan 8.270 nan 0.000 0.422 103 T N -1.550 112.960 114.554 -0.073 0.000 2.915 103 T HA -0.095 4.255 4.350 -0.001 0.000 0.269 103 T C 1.800 176.578 174.700 0.131 0.000 1.071 103 T CA 0.772 62.866 62.100 -0.009 0.000 1.132 103 T CB 0.028 68.800 68.868 -0.161 0.000 0.878 103 T HN 0.012 nan 8.240 nan 0.000 0.479 104 M N 1.212 120.847 119.600 0.059 0.000 2.099 104 M HA 0.054 4.533 4.480 -0.001 0.000 0.262 104 M C 2.319 178.642 176.300 0.038 0.000 1.067 104 M CA 1.642 56.975 55.300 0.054 0.000 1.124 104 M CB -0.833 31.780 32.600 0.022 0.000 1.353 104 M HN 0.394 nan 8.290 nan 0.000 0.410 105 K N -1.275 119.145 120.400 0.034 0.000 2.147 105 K HA -0.222 4.098 4.320 -0.001 0.000 0.205 105 K C 1.819 178.361 176.600 -0.096 0.000 1.049 105 K CA 1.593 57.879 56.287 -0.002 0.000 0.936 105 K CB -0.331 32.213 32.500 0.073 0.000 0.722 105 K HN 0.427 nan 8.250 nan 0.000 0.446 106 W N 0.623 121.731 121.300 -0.321 0.000 2.407 106 W HA -0.199 4.460 4.660 -0.001 0.000 0.305 106 W C 1.920 178.138 176.519 -0.502 0.000 1.196 106 W CA 0.967 57.942 57.345 -0.616 0.000 1.311 106 W CB -0.582 28.150 29.460 -1.214 0.000 1.135 106 W HN 0.058 nan 8.180 nan 0.000 0.514 107 Y N 1.259 121.222 120.300 -0.561 0.000 2.315 107 Y HA -0.181 4.368 4.550 -0.001 0.000 0.288 107 Y C 2.352 177.962 175.900 -0.483 0.000 1.154 107 Y CA 2.582 60.286 58.100 -0.661 0.000 1.229 107 Y CB -0.626 37.638 38.460 -0.326 0.000 0.980 107 Y HN 0.044 nan 8.280 nan 0.000 0.540 108 A N -0.698 121.966 122.820 -0.260 0.000 1.970 108 A HA -0.089 4.231 4.320 -0.001 0.000 0.216 108 A C 2.058 179.369 177.584 -0.456 0.000 1.170 108 A CA 1.430 53.314 52.037 -0.255 0.000 0.645 108 A CB -0.384 18.522 19.000 -0.157 0.000 0.816 108 A HN 0.405 nan 8.150 nan 0.000 0.447 109 M N -1.046 118.135 119.600 -0.698 0.000 2.216 109 M HA 0.214 4.693 4.480 -0.001 0.000 0.264 109 M C 0.062 175.673 176.300 -1.149 0.000 1.080 109 M CA 0.799 55.495 55.300 -1.008 0.000 1.153 109 M CB -1.108 30.621 32.600 -1.452 0.000 1.356 109 M HN 0.308 nan 8.290 nan 0.000 0.432 110 F N -0.561 119.028 119.950 -0.602 0.000 2.509 110 F HA 0.636 5.163 4.527 -0.001 0.000 0.334 110 F C 0.367 175.811 175.800 -0.593 0.000 1.060 110 F CA -1.460 56.315 58.000 -0.377 0.000 0.997 110 F CB 0.635 39.428 39.000 -0.345 0.000 1.271 110 F HN -0.072 nan 8.300 nan 0.000 0.488 111 A N 1.788 124.477 122.820 -0.219 0.000 2.802 111 A HA 0.621 4.940 4.320 -0.001 0.000 0.344 111 A C -2.805 174.524 177.584 -0.425 0.000 1.215 111 A CA -1.583 50.113 52.037 -0.568 0.000 0.821 111 A CB -0.638 18.127 19.000 -0.392 0.000 1.099 111 A HN 0.363 nan 8.150 nan 0.000 0.479 112 P HA 0.312 nan 4.420 nan 0.000 0.274 112 P C 0.797 178.095 177.300 -0.003 0.000 1.231 112 P CA -0.220 62.753 63.100 -0.211 0.000 0.790 112 P CB 1.261 32.519 31.700 -0.737 0.000 0.951 113 K N -0.565 119.949 120.400 0.191 0.000 2.262 113 K HA 0.223 4.543 4.320 -0.001 0.000 0.200 113 K C 0.975 177.745 176.600 0.284 0.000 1.058 113 K CA 0.776 57.183 56.287 0.200 0.000 0.974 113 K CB 0.001 32.599 32.500 0.163 0.000 0.910 113 K HN 0.807 nan 8.250 nan 0.000 0.484 114 S N -0.341 115.592 115.700 0.389 0.000 2.588 114 S HA 0.780 5.250 4.470 -0.001 0.000 0.275 114 S C -1.460 173.393 174.600 0.421 0.000 1.130 114 S CA -0.915 57.553 58.200 0.447 0.000 0.855 114 S CB 1.861 65.378 63.200 0.528 0.000 1.116 114 S HN 0.098 nan 8.310 nan 0.000 0.472 115 L N 0.758 122.161 121.223 0.300 0.000 2.445 115 L HA 0.596 4.936 4.340 -0.001 0.000 0.262 115 L C -1.236 175.664 176.870 0.051 0.000 0.974 115 L CA -0.231 54.636 54.840 0.046 0.000 0.822 115 L CB 2.193 44.193 42.059 -0.097 0.000 1.339 115 L HN 0.938 nan 8.230 nan 0.000 0.409 116 Q N 1.740 121.490 119.800 -0.083 0.000 2.306 116 Q HA 0.871 5.211 4.340 -0.001 0.000 0.265 116 Q C -1.243 174.700 176.000 -0.095 0.000 1.022 116 Q CA -0.628 55.202 55.803 0.045 0.000 0.853 116 Q CB 2.246 31.040 28.738 0.093 0.000 1.327 116 Q HN 0.772 nan 8.270 nan 0.000 0.449 117 S N 0.337 116.041 115.700 0.006 0.000 2.578 117 S HA 0.227 4.696 4.470 -0.001 0.000 0.272 117 S C -1.232 173.421 174.600 0.087 0.000 1.145 117 S CA -1.118 57.023 58.200 -0.098 0.000 0.835 117 S CB 1.006 63.901 63.200 -0.508 0.000 1.104 117 S HN 0.672 nan 8.310 nan 0.000 0.458 118 D N 1.224 121.713 120.400 0.149 0.000 2.369 118 D HA 0.082 4.721 4.640 -0.001 0.000 0.241 118 D C 0.146 176.576 176.300 0.216 0.000 1.271 118 D CA -0.381 53.718 54.000 0.165 0.000 0.942 118 D CB 0.040 40.921 40.800 0.136 0.000 1.129 118 D HN 0.521 nan 8.370 nan 0.000 0.476 119 N N -0.633 118.132 118.700 0.109 0.000 2.471 119 N HA 0.103 4.843 4.740 -0.001 0.000 0.205 119 N C 0.722 176.243 175.510 0.018 0.000 1.251 119 N CA 0.079 53.169 53.050 0.067 0.000 0.843 119 N CB -0.363 38.140 38.487 0.026 0.000 1.044 119 N HN 0.536 nan 8.380 nan 0.000 0.461 120 G N 1.638 110.443 108.800 0.008 0.000 2.670 120 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.233 120 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.233 120 G C -1.260 173.475 174.900 -0.276 0.000 1.251 120 G CA -0.693 44.268 45.100 -0.233 0.000 0.849 120 G HN 0.113 nan 8.290 nan 0.000 0.588 121 P HA -0.089 nan 4.420 nan 0.000 0.214 121 P C 2.218 179.387 177.300 -0.219 0.000 1.162 121 P CA 2.107 65.083 63.100 -0.206 0.000 0.879 121 P CB 0.046 31.631 31.700 -0.191 0.000 0.786 122 A N -1.006 121.593 122.820 -0.368 0.000 1.940 122 A HA -0.209 4.111 4.320 -0.001 0.000 0.219 122 A C 1.894 179.388 177.584 -0.150 0.000 1.176 122 A CA 1.707 53.589 52.037 -0.258 0.000 0.631 122 A CB -1.754 17.056 19.000 -0.316 0.000 0.814 122 A HN 0.071 nan 8.150 nan 0.000 0.446 123 F N -0.709 119.095 119.950 -0.243 0.000 2.234 123 F HA 0.011 4.537 4.527 -0.001 0.000 0.296 123 F C 2.277 178.043 175.800 -0.058 0.000 1.089 123 F CA 0.538 58.436 58.000 -0.171 0.000 1.343 123 F CB -0.991 37.924 39.000 -0.141 0.000 1.040 123 F HN 0.030 nan 8.300 nan 0.000 0.498 124 V N -0.263 119.701 119.914 0.083 0.000 3.052 124 V HA 0.198 4.317 4.120 -0.001 0.000 0.254 124 V C 1.495 177.605 176.094 0.027 0.000 1.100 124 V CA 0.222 62.534 62.300 0.019 0.000 1.112 124 V CB -1.279 30.542 31.823 -0.002 0.000 0.738 124 V HN 0.229 nan 8.190 nan 0.000 0.469 125 A N 0.498 123.341 122.820 0.038 0.000 2.642 125 A HA -0.198 4.122 4.320 -0.001 0.000 0.228 125 A C 1.577 179.200 177.584 0.064 0.000 1.045 125 A CA 0.940 53.006 52.037 0.048 0.000 0.760 125 A CB -0.100 18.942 19.000 0.069 0.000 0.958 125 A HN 0.562 nan 8.150 nan 0.000 0.505 126 E N 1.108 121.338 120.200 0.048 0.000 2.106 126 E HA -0.122 4.228 4.350 -0.001 0.000 0.192 126 E C 1.975 178.615 176.600 0.066 0.000 0.984 126 E CA 1.305 57.735 56.400 0.049 0.000 0.806 126 E CB -0.017 29.703 29.700 0.034 0.000 0.750 126 E HN 0.828 nan 8.360 nan 0.000 0.458 127 S N -0.017 115.724 115.700 0.069 0.000 2.368 127 S HA -0.135 4.335 4.470 -0.001 0.000 0.225 127 S C 2.051 176.718 174.600 0.111 0.000 1.030 127 S CA 1.512 59.755 58.200 0.072 0.000 0.999 127 S CB -0.422 62.816 63.200 0.063 0.000 0.844 127 S HN 0.286 nan 8.310 nan 0.000 0.459 128 T N 2.073 116.726 114.554 0.164 0.000 2.708 128 T HA -0.141 4.208 4.350 -0.001 0.000 0.266 128 T C 1.927 176.774 174.700 0.245 0.000 1.037 128 T CA 1.307 63.564 62.100 0.261 0.000 1.146 128 T CB -0.327 68.772 68.868 0.384 0.000 0.865 128 T HN 0.413 nan 8.240 nan 0.000 0.435 129 Q N 0.065 119.970 119.800 0.175 0.000 2.181 129 Q HA -0.046 4.294 4.340 -0.001 0.000 0.205 129 Q C 2.187 178.272 176.000 0.140 0.000 0.980 129 Q CA 1.058 56.944 55.803 0.139 0.000 0.862 129 Q CB -0.198 28.584 28.738 0.074 0.000 0.905 129 Q HN 0.501 nan 8.270 nan 0.000 0.429 130 L N -0.152 121.142 121.223 0.119 0.000 2.131 130 L HA -0.148 4.191 4.340 -0.001 0.000 0.206 130 L C 2.297 179.244 176.870 0.128 0.000 1.087 130 L CA 0.199 55.103 54.840 0.107 0.000 0.767 130 L CB -0.308 41.794 42.059 0.071 0.000 0.917 130 L HN 0.308 nan 8.230 nan 0.000 0.441 131 L N -0.237 121.059 121.223 0.121 0.000 2.083 131 L HA -0.196 4.143 4.340 -0.001 0.000 0.209 131 L C 2.469 179.449 176.870 0.182 0.000 1.083 131 L CA 1.794 56.703 54.840 0.114 0.000 0.752 131 L CB -0.386 41.727 42.059 0.091 0.000 0.899 131 L HN 0.165 nan 8.230 nan 0.000 0.433 132 M N -1.092 118.643 119.600 0.225 0.000 2.229 132 M HA -0.156 4.324 4.480 -0.001 0.000 0.264 132 M C 2.297 178.719 176.300 0.204 0.000 1.063 132 M CA 1.227 56.682 55.300 0.258 0.000 1.114 132 M CB -1.209 31.607 32.600 0.359 0.000 1.387 132 M HN 0.150 nan 8.290 nan 0.000 0.420 133 K N -0.512 119.996 120.400 0.180 0.000 2.057 133 K HA -0.143 4.177 4.320 -0.001 0.000 0.206 133 K C 1.926 178.605 176.600 0.131 0.000 1.050 133 K CA 1.103 57.476 56.287 0.143 0.000 0.935 133 K CB -1.207 31.368 32.500 0.126 0.000 0.715 133 K HN 0.514 nan 8.250 nan 0.000 0.439 134 Y N 1.156 121.464 120.300 0.014 0.000 2.207 134 Y HA -0.125 4.424 4.550 -0.001 0.000 0.287 134 Y C 1.717 177.568 175.900 -0.082 0.000 1.156 134 Y CA 1.671 59.756 58.100 -0.026 0.000 1.182 134 Y CB -0.144 38.299 38.460 -0.028 0.000 0.979 134 Y HN 0.020 nan 8.280 nan 0.000 0.521 135 L N -0.663 120.574 121.223 0.023 0.000 2.509 135 L HA 0.190 4.529 4.340 -0.001 0.000 0.222 135 L C 1.443 178.229 176.870 -0.139 0.000 1.123 135 L CA 0.598 55.285 54.840 -0.256 0.000 0.856 135 L CB -0.557 41.253 42.059 -0.415 0.000 0.985 135 L HN 0.441 nan 8.230 nan 0.000 0.456 136 G N 1.523 110.326 108.800 0.003 0.000 2.248 136 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.252 136 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.252 136 G C -0.120 174.871 174.900 0.151 0.000 1.085 136 G CA -0.295 44.845 45.100 0.066 0.000 0.845 136 G HN 0.260 nan 8.290 nan 0.000 0.494 137 I N -0.094 120.592 120.570 0.194 0.000 2.406 137 I HA 0.290 4.460 4.170 -0.001 0.000 0.290 137 I C 0.335 176.614 176.117 0.269 0.000 0.999 137 I CA -0.738 60.723 61.300 0.269 0.000 1.124 137 I CB 1.788 40.003 38.000 0.357 0.000 1.289 137 I HN 0.073 nan 8.210 nan 0.000 0.441 138 E N 5.224 125.582 120.200 0.264 0.000 1.865 138 E HA 0.053 4.403 4.350 -0.001 0.000 0.269 138 E C -0.374 176.424 176.600 0.330 0.000 1.177 138 E CA -0.013 56.540 56.400 0.256 0.000 0.932 138 E CB 0.146 29.974 29.700 0.213 0.000 1.066 138 E HN 0.439 nan 8.360 nan 0.000 0.405 139 H N 2.864 122.055 119.070 0.202 0.000 2.690 139 H HA 0.133 4.689 4.556 -0.001 0.000 0.289 139 H C -0.259 175.156 175.328 0.146 0.000 1.089 139 H CA -0.790 55.370 56.048 0.187 0.000 1.299 139 H CB 0.539 30.415 29.762 0.190 0.000 1.405 139 H HN 0.339 nan 8.280 nan 0.000 0.463 140 T N 2.497 117.291 114.554 0.400 0.000 2.882 140 T HA 0.353 4.702 4.350 -0.001 0.000 0.287 140 T C 0.074 174.890 174.700 0.193 0.000 0.992 140 T CA -0.909 61.322 62.100 0.219 0.000 1.076 140 T CB 1.680 70.659 68.868 0.185 0.000 0.961 140 T HN 0.511 nan 8.240 nan 0.000 0.490 141 T N 0.493 115.081 114.554 0.058 0.000 2.856 141 T HA 0.821 5.171 4.350 -0.001 0.000 0.283 141 T C 0.316 175.052 174.700 0.060 0.000 1.008 141 T CA -0.410 61.717 62.100 0.045 0.000 0.997 141 T CB 1.330 70.178 68.868 -0.034 0.000 0.992 141 T HN 1.547 nan 8.240 nan 0.000 0.454 142 G N -0.372 108.470 108.800 0.071 0.000 2.428 142 G HA2 0.421 4.380 3.960 -0.001 0.000 0.681 142 G HA3 0.421 4.380 3.960 -0.001 0.000 0.681 142 G C -0.150 174.782 174.900 0.053 0.000 1.340 142 G CA -0.569 44.564 45.100 0.054 0.000 0.915 142 G HN 1.618 nan 8.290 nan 0.000 0.645 143 I N 0.472 121.066 120.570 0.041 0.000 3.252 143 I HA 0.362 4.531 4.170 -0.001 0.000 0.331 143 I C -0.301 175.839 176.117 0.039 0.000 1.237 143 I CA 0.709 62.030 61.300 0.035 0.000 1.436 143 I CB -1.063 36.952 38.000 0.025 0.000 1.338 143 I HN 0.751 nan 8.210 nan 0.000 0.512 144 P HA 0.001 nan 4.420 nan 0.000 0.252 144 P C 0.769 178.091 177.300 0.037 0.000 1.136 144 P CA 1.759 64.883 63.100 0.041 0.000 0.778 144 P CB -0.522 31.198 31.700 0.033 0.000 0.722 145 W N 2.781 124.106 121.300 0.042 0.000 3.290 145 W HA 0.227 4.887 4.660 -0.001 0.000 0.287 145 W C 0.512 177.050 176.519 0.031 0.000 1.288 145 W CA -0.191 57.174 57.345 0.035 0.000 1.725 145 W CB -0.508 28.974 29.460 0.036 0.000 1.103 145 W HN 0.269 nan 8.180 nan 0.000 0.670 146 N N -0.305 118.416 118.700 0.036 0.000 2.430 146 N HA 0.376 5.115 4.740 -0.001 0.000 0.290 146 N C -2.426 173.103 175.510 0.031 0.000 1.063 146 N CA -2.423 50.647 53.050 0.033 0.000 0.883 146 N CB 2.300 40.811 38.487 0.040 0.000 1.465 146 N HN -0.188 nan 8.380 nan 0.000 0.493 147 P HA 0.080 nan 4.420 nan 0.000 0.245 147 P C 0.355 177.670 177.300 0.025 0.000 1.212 147 P CA 0.869 63.983 63.100 0.023 0.000 0.774 147 P CB 0.539 32.250 31.700 0.018 0.000 0.999 148 Q N -1.328 118.488 119.800 0.027 0.000 2.442 148 Q HA 0.147 4.487 4.340 -0.001 0.000 0.228 148 Q C 2.372 178.393 176.000 0.035 0.000 0.902 148 Q CA 1.078 56.898 55.803 0.027 0.000 0.933 148 Q CB -0.805 27.946 28.738 0.022 0.000 1.071 148 Q HN 0.183 nan 8.270 nan 0.000 0.562 149 S N 1.966 117.693 115.700 0.045 0.000 2.345 149 S HA -0.228 4.241 4.470 -0.001 0.000 0.220 149 S C 2.257 176.889 174.600 0.054 0.000 1.031 149 S CA 2.214 60.449 58.200 0.059 0.000 0.996 149 S CB -0.893 62.357 63.200 0.083 0.000 0.882 149 S HN 0.387 nan 8.310 nan 0.000 0.445 150 Q N 0.431 120.259 119.800 0.047 0.000 2.077 150 Q HA 0.134 4.473 4.340 -0.001 0.000 0.206 150 Q C 2.640 178.665 176.000 0.042 0.000 0.989 150 Q CA 2.694 58.521 55.803 0.040 0.000 0.853 150 Q CB -1.595 27.162 28.738 0.031 0.000 0.907 150 Q HN 1.180 nan 8.270 nan 0.000 0.418 151 A N 0.284 123.125 122.820 0.036 0.000 1.892 151 A HA -0.019 4.301 4.320 -0.001 0.000 0.218 151 A C 2.406 180.014 177.584 0.041 0.000 1.188 151 A CA 2.105 54.163 52.037 0.034 0.000 0.631 151 A CB -0.543 18.473 19.000 0.027 0.000 0.822 151 A HN 1.006 nan 8.150 nan 0.000 0.447 152 L N -0.686 120.561 121.223 0.041 0.000 2.179 152 L HA 0.026 4.366 4.340 -0.001 0.000 0.208 152 L C 2.226 179.133 176.870 0.062 0.000 1.096 152 L CA 1.502 56.365 54.840 0.039 0.000 0.779 152 L CB -0.311 41.763 42.059 0.024 0.000 0.922 152 L HN 0.094 nan 8.230 nan 0.000 0.443 153 V N -0.080 119.885 119.914 0.085 0.000 2.343 153 V HA -0.237 3.883 4.120 -0.001 0.000 0.247 153 V C 2.682 178.923 176.094 0.246 0.000 1.051 153 V CA 1.855 64.252 62.300 0.162 0.000 1.036 153 V CB -0.526 31.388 31.823 0.153 0.000 0.654 153 V HN 0.473 nan 8.190 nan 0.000 0.451 154 E N 0.248 120.530 120.200 0.137 0.000 2.051 154 E HA -0.168 4.182 4.350 -0.001 0.000 0.192 154 E C 2.417 179.090 176.600 0.121 0.000 0.991 154 E CA 1.155 57.626 56.400 0.118 0.000 0.799 154 E CB -0.180 29.554 29.700 0.058 0.000 0.748 154 E HN 0.326 nan 8.360 nan 0.000 0.449 155 R N -0.302 120.249 120.500 0.084 0.000 2.096 155 R HA -0.052 4.287 4.340 -0.001 0.000 0.235 155 R C 2.397 178.733 176.300 0.059 0.000 1.127 155 R CA 1.569 57.706 56.100 0.061 0.000 0.968 155 R CB -1.230 29.094 30.300 0.039 0.000 0.861 155 R HN 0.244 nan 8.270 nan 0.000 0.440 156 T N 0.386 114.974 114.554 0.057 0.000 2.708 156 T HA -0.128 4.222 4.350 -0.001 0.000 0.266 156 T C 1.591 176.268 174.700 -0.038 0.000 1.037 156 T CA 1.639 63.735 62.100 -0.007 0.000 1.146 156 T CB -0.305 68.536 68.868 -0.045 0.000 0.865 156 T HN 0.414 nan 8.240 nan 0.000 0.435 157 H N 1.135 120.222 119.070 0.028 0.000 2.387 157 H HA 0.002 4.557 4.556 -0.001 0.000 0.299 157 H C 2.626 177.985 175.328 0.053 0.000 1.090 157 H CA 1.320 57.393 56.048 0.041 0.000 1.332 157 H CB -0.058 29.732 29.762 0.047 0.000 1.386 157 H HN 0.424 nan 8.280 nan 0.000 0.516 158 Q N -0.518 119.374 119.800 0.153 0.000 2.083 158 Q HA -0.088 4.252 4.340 -0.001 0.000 0.198 158 Q C 2.023 178.068 176.000 0.076 0.000 0.969 158 Q CA 1.693 57.562 55.803 0.110 0.000 0.838 158 Q CB 0.022 28.813 28.738 0.088 0.000 0.900 158 Q HN 0.444 nan 8.270 nan 0.000 0.436 159 T N 1.756 116.339 114.554 0.048 0.000 2.833 159 T HA -0.116 4.234 4.350 -0.001 0.000 0.269 159 T C 1.756 176.462 174.700 0.010 0.000 1.054 159 T CA 0.672 62.787 62.100 0.026 0.000 1.135 159 T CB -0.148 68.727 68.868 0.011 0.000 0.869 159 T HN 0.061 nan 8.240 nan 0.000 0.466 160 L N 1.247 122.468 121.223 -0.003 0.000 2.005 160 L HA 0.030 4.370 4.340 -0.001 0.000 0.207 160 L C 2.256 179.118 176.870 -0.013 0.000 1.072 160 L CA 1.816 56.636 54.840 -0.034 0.000 0.744 160 L CB -0.535 41.481 42.059 -0.071 0.000 0.895 160 L HN 0.051 nan 8.230 nan 0.000 0.433 161 K N -0.674 119.762 120.400 0.060 0.000 2.032 161 K HA -0.230 4.089 4.320 -0.001 0.000 0.209 161 K C 2.067 178.735 176.600 0.113 0.000 1.048 161 K CA 1.648 58.014 56.287 0.132 0.000 0.927 161 K CB -0.371 32.280 32.500 0.252 0.000 0.712 161 K HN 0.307 nan 8.250 nan 0.000 0.441 162 N N 0.422 119.176 118.700 0.090 0.000 2.069 162 N HA -0.154 4.586 4.740 -0.001 0.000 0.191 162 N C 1.690 177.229 175.510 0.048 0.000 1.031 162 N CA 2.182 55.278 53.050 0.077 0.000 0.852 162 N CB -0.367 38.155 38.487 0.059 0.000 1.018 162 N HN 0.313 nan 8.380 nan 0.000 0.423 163 T N -1.697 112.867 114.554 0.016 0.000 3.055 163 T HA 0.063 4.412 4.350 -0.001 0.000 0.265 163 T C 2.132 176.812 174.700 -0.034 0.000 1.111 163 T CA 0.278 62.376 62.100 -0.003 0.000 1.118 163 T CB -0.298 68.564 68.868 -0.010 0.000 0.909 163 T HN 0.132 nan 8.240 nan 0.000 0.501 164 L N 0.442 121.618 121.223 -0.078 0.000 2.017 164 L HA -0.043 4.296 4.340 -0.001 0.000 0.208 164 L C 2.987 179.823 176.870 -0.057 0.000 1.073 164 L CA 1.951 56.686 54.840 -0.174 0.000 0.745 164 L CB -0.516 41.300 42.059 -0.405 0.000 0.894 164 L HN 0.331 nan 8.230 nan 0.000 0.432 165 E N 0.350 120.582 120.200 0.054 0.000 2.130 165 E HA -0.250 4.100 4.350 -0.001 0.000 0.196 165 E C 2.075 178.730 176.600 0.093 0.000 0.998 165 E CA 1.470 57.954 56.400 0.140 0.000 0.806 165 E CB 0.129 29.927 29.700 0.164 0.000 0.738 165 E HN 0.309 nan 8.360 nan 0.000 0.459 166 K N -0.619 119.818 120.400 0.062 0.000 2.155 166 K HA -0.010 4.309 4.320 -0.001 0.000 0.203 166 K C 1.961 178.603 176.600 0.070 0.000 1.052 166 K CA 0.877 57.198 56.287 0.057 0.000 0.948 166 K CB 0.126 32.652 32.500 0.044 0.000 0.728 166 K HN 0.212 nan 8.250 nan 0.000 0.448 167 L N 0.834 122.103 121.223 0.076 0.000 2.316 167 L HA 0.095 4.435 4.340 -0.001 0.000 0.207 167 L C 2.390 179.394 176.870 0.223 0.000 1.070 167 L CA 0.247 55.184 54.840 0.162 0.000 0.820 167 L CB -0.321 41.820 42.059 0.137 0.000 0.992 167 L HN 0.175 nan 8.230 nan 0.000 0.466 168 I N -1.068 119.571 120.570 0.116 0.000 2.530 168 I HA -0.134 4.036 4.170 -0.001 0.000 0.257 168 I C -0.697 175.520 176.117 0.166 0.000 1.179 168 I CA 0.932 62.316 61.300 0.141 0.000 1.440 168 I CB -1.694 36.371 38.000 0.107 0.000 1.087 168 I HN 0.147 nan 8.210 nan 0.000 0.440 169 P HA -0.044 nan 4.420 nan 0.000 0.223 169 P C 1.581 178.889 177.300 0.013 0.000 1.151 169 P CA 1.502 64.645 63.100 0.072 0.000 0.787 169 P CB -0.017 31.716 31.700 0.055 0.000 0.788 170 M N -3.089 116.495 119.600 -0.028 0.000 2.495 170 M HA 0.159 4.638 4.480 -0.001 0.000 0.237 170 M C -0.253 175.716 176.300 -0.551 0.000 1.131 170 M CA 0.497 55.623 55.300 -0.291 0.000 1.032 170 M CB 0.090 32.431 32.600 -0.431 0.000 1.513 170 M HN -0.208 nan 8.290 nan 0.000 0.488 171 F N -0.619 119.331 119.950 -0.001 0.000 2.529 171 F HA 0.324 4.850 4.527 -0.001 0.000 0.320 171 F C 0.948 176.759 175.800 0.018 0.000 1.118 171 F CA -1.031 56.967 58.000 -0.003 0.000 0.915 171 F CB 0.944 39.925 39.000 -0.031 0.000 1.161 171 F HN -0.098 nan 8.300 nan 0.000 0.445 172 N N 1.498 120.307 118.700 0.181 0.000 2.058 172 N HA -0.033 4.707 4.740 -0.001 0.000 0.191 172 N C 0.465 176.066 175.510 0.151 0.000 1.037 172 N CA 0.786 53.913 53.050 0.129 0.000 0.848 172 N CB 0.107 38.651 38.487 0.094 0.000 1.021 172 N HN 0.650 nan 8.380 nan 0.000 0.422 173 A N -0.431 122.486 122.820 0.161 0.000 2.327 173 A HA 0.217 4.536 4.320 -0.001 0.000 0.283 173 A C 0.457 178.130 177.584 0.148 0.000 1.127 173 A CA -0.518 51.605 52.037 0.144 0.000 0.810 173 A CB 0.180 19.243 19.000 0.105 0.000 1.066 173 A HN 0.467 nan 8.150 nan 0.000 0.492 174 F N 1.395 121.369 119.950 0.039 0.000 2.134 174 F HA -0.124 4.402 4.527 -0.001 0.000 0.299 174 F C 1.859 177.632 175.800 -0.044 0.000 1.097 174 F CA 2.413 60.418 58.000 0.007 0.000 1.264 174 F CB -0.011 39.001 39.000 0.020 0.000 1.001 174 F HN 0.743 nan 8.300 nan 0.000 0.479 175 E N 0.284 120.548 120.200 0.107 0.000 2.130 175 E HA -0.207 4.142 4.350 -0.001 0.000 0.196 175 E C 2.396 178.891 176.600 -0.174 0.000 0.998 175 E CA 1.803 58.198 56.400 -0.009 0.000 0.806 175 E CB -0.551 29.189 29.700 0.066 0.000 0.738 175 E HN 0.525 nan 8.360 nan 0.000 0.459 176 S N -0.228 115.367 115.700 -0.174 0.000 2.436 176 S HA 0.119 4.588 4.470 -0.001 0.000 0.228 176 S C 2.129 176.309 174.600 -0.700 0.000 1.014 176 S CA 0.500 58.517 58.200 -0.306 0.000 0.950 176 S CB 0.006 63.125 63.200 -0.135 0.000 0.784 176 S HN 0.275 nan 8.310 nan 0.000 0.504 177 A N 1.893 124.326 122.820 -0.645 0.000 1.930 177 A HA 0.141 4.461 4.320 -0.001 0.000 0.217 177 A C 2.146 179.345 177.584 -0.641 0.000 1.175 177 A CA 1.299 52.892 52.037 -0.739 0.000 0.627 177 A CB -0.747 18.029 19.000 -0.374 0.000 0.815 177 A HN 0.468 nan 8.150 nan 0.000 0.443 178 L N -0.183 120.638 121.223 -0.670 0.000 2.056 178 L HA -0.020 4.320 4.340 -0.001 0.000 0.207 178 L C 2.651 179.322 176.870 -0.332 0.000 1.078 178 L CA 2.068 56.597 54.840 -0.518 0.000 0.749 178 L CB -0.894 40.860 42.059 -0.508 0.000 0.901 178 L HN 0.338 nan 8.230 nan 0.000 0.433 179 A N -0.421 122.212 122.820 -0.312 0.000 1.883 179 A HA -0.115 4.204 4.320 -0.001 0.000 0.217 179 A C 2.378 179.824 177.584 -0.229 0.000 1.186 179 A CA 1.709 53.618 52.037 -0.213 0.000 0.624 179 A CB -1.674 17.215 19.000 -0.185 0.000 0.822 179 A HN 0.521 nan 8.150 nan 0.000 0.444 180 G N -0.737 107.831 108.800 -0.387 0.000 2.469 180 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.219 180 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.219 180 G C 1.796 176.589 174.900 -0.178 0.000 1.150 180 G CA 2.298 47.203 45.100 -0.325 0.000 0.763 180 G HN 0.773 nan 8.290 nan 0.000 0.561 181 T N -0.411 114.020 114.554 -0.204 0.000 2.867 181 T HA 0.068 4.417 4.350 -0.001 0.000 0.268 181 T C 2.419 177.069 174.700 -0.084 0.000 1.057 181 T CA 0.979 63.002 62.100 -0.127 0.000 1.136 181 T CB -0.243 68.535 68.868 -0.150 0.000 0.874 181 T HN 0.199 nan 8.240 nan 0.000 0.466 182 L N 0.027 121.199 121.223 -0.086 0.000 2.083 182 L HA 0.032 4.371 4.340 -0.001 0.000 0.209 182 L C 2.745 179.610 176.870 -0.009 0.000 1.083 182 L CA 1.290 56.115 54.840 -0.026 0.000 0.752 182 L CB -0.537 41.527 42.059 0.008 0.000 0.899 182 L HN 0.325 nan 8.230 nan 0.000 0.433 183 I N -0.135 120.419 120.570 -0.027 0.000 2.179 183 I HA -0.309 3.860 4.170 -0.001 0.000 0.242 183 I C 2.805 178.922 176.117 -0.000 0.000 1.088 183 I CA 2.035 63.331 61.300 -0.008 0.000 1.357 183 I CB -0.508 37.484 38.000 -0.013 0.000 1.051 183 I HN 0.404 nan 8.210 nan 0.000 0.409 184 T N -0.236 114.313 114.554 -0.009 0.000 2.857 184 T HA -0.049 4.300 4.350 -0.001 0.000 0.266 184 T C 1.780 176.480 174.700 0.000 0.000 1.048 184 T CA 0.939 63.040 62.100 0.001 0.000 1.139 184 T CB -0.365 68.505 68.868 0.004 0.000 0.874 184 T HN 0.281 nan 8.240 nan 0.000 0.455 185 L N 0.267 121.486 121.223 -0.007 0.000 2.375 185 L HA 0.251 4.590 4.340 -0.001 0.000 0.215 185 L C 2.383 179.255 176.870 0.003 0.000 1.108 185 L CA 0.532 55.369 54.840 -0.005 0.000 0.830 185 L CB -0.303 41.746 42.059 -0.016 0.000 0.959 185 L HN 0.229 nan 8.230 nan 0.000 0.457 186 N N -0.525 118.182 118.700 0.012 0.000 2.482 186 N HA 0.161 4.901 4.740 -0.001 0.000 0.179 186 N C 1.697 177.225 175.510 0.030 0.000 1.039 186 N CA 0.836 53.900 53.050 0.023 0.000 0.884 186 N CB 0.750 39.261 38.487 0.040 0.000 1.113 186 N HN 0.217 nan 8.380 nan 0.000 0.440 187 I N -0.310 120.276 120.570 0.027 0.000 3.443 187 I HA 0.082 4.251 4.170 -0.001 0.000 0.277 187 I C 1.442 177.572 176.117 0.022 0.000 1.169 187 I CA 0.176 61.494 61.300 0.029 0.000 1.419 187 I CB 0.273 38.291 38.000 0.029 0.000 1.331 187 I HN -0.200 nan 8.210 nan 0.000 0.458 188 K N 1.378 121.789 120.400 0.018 0.000 2.228 188 K HA 0.026 4.346 4.320 -0.001 0.000 0.202 188 K C 1.097 177.704 176.600 0.012 0.000 1.051 188 K CA 0.454 56.751 56.287 0.016 0.000 0.960 188 K CB -0.307 32.203 32.500 0.017 0.000 0.743 188 K HN 0.153 nan 8.250 nan 0.000 0.458 189 R N 2.460 122.966 120.500 0.011 0.000 2.272 189 R HA 0.035 4.374 4.340 -0.001 0.000 0.334 189 R C -0.640 175.664 176.300 0.006 0.000 1.117 189 R CA 0.082 56.187 56.100 0.008 0.000 0.966 189 R CB 0.227 30.530 30.300 0.005 0.000 1.049 189 R HN -0.159 nan 8.270 nan 0.000 0.477 190 K N 2.822 123.225 120.400 0.004 0.000 2.130 190 K HA 0.312 4.631 4.320 -0.001 0.000 0.268 190 K C -0.131 176.466 176.600 -0.004 0.000 0.983 190 K CA -0.740 55.547 56.287 0.000 0.000 0.893 190 K CB 2.125 34.624 32.500 -0.001 0.000 1.066 190 K HN 0.720 nan 8.250 nan 0.000 0.450 191 G N 0.386 109.181 108.800 -0.008 0.000 2.422 191 G HA2 0.465 4.424 3.960 -0.001 0.000 0.317 191 G HA3 0.465 4.424 3.960 -0.001 0.000 0.317 191 G C 0.745 175.635 174.900 -0.018 0.000 1.210 191 G CA 0.119 45.212 45.100 -0.011 0.000 0.930 191 G HN 0.682 nan 8.290 nan 0.000 0.468 192 G N 2.063 110.853 108.800 -0.016 0.000 4.862 192 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.344 192 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.344 192 G C 1.002 175.888 174.900 -0.023 0.000 1.365 192 G CA 0.926 46.015 45.100 -0.019 0.000 1.066 192 G HN 1.147 nan 8.290 nan 0.000 0.808 193 L N 2.676 123.880 121.223 -0.031 0.000 2.888 193 L HA 0.543 4.883 4.340 -0.001 0.000 0.237 193 L C 1.714 178.563 176.870 -0.036 0.000 1.288 193 L CA 0.586 55.404 54.840 -0.037 0.000 1.110 193 L CB -0.009 42.019 42.059 -0.050 0.000 1.441 193 L HN 1.448 nan 8.230 nan 0.000 0.474 194 G N 0.467 109.252 108.800 -0.026 0.000 2.366 194 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.299 194 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.299 194 G C 0.183 175.070 174.900 -0.022 0.000 1.020 194 G CA 0.617 45.705 45.100 -0.020 0.000 1.026 194 G HN 0.433 nan 8.290 nan 0.000 0.512 195 T N -1.339 113.199 114.554 -0.025 0.000 2.786 195 T HA 0.707 5.056 4.350 -0.001 0.000 0.283 195 T C 0.450 175.147 174.700 -0.004 0.000 0.992 195 T CA 0.059 62.146 62.100 -0.021 0.000 0.954 195 T CB 1.832 70.671 68.868 -0.048 0.000 0.934 195 T HN 1.344 nan 8.240 nan 0.000 0.440 196 S N 2.964 118.670 115.700 0.011 0.000 2.584 196 S HA 0.208 4.678 4.470 -0.001 0.000 0.270 196 S C -1.645 172.975 174.600 0.033 0.000 1.346 196 S CA -0.904 57.310 58.200 0.022 0.000 1.018 196 S CB 0.375 63.595 63.200 0.033 0.000 0.899 196 S HN 0.404 nan 8.310 nan 0.000 0.542 197 P HA -0.155 nan 4.420 nan 0.000 0.216 197 P C 1.651 179.006 177.300 0.090 0.000 1.150 197 P CA 1.275 64.398 63.100 0.039 0.000 0.843 197 P CB -0.045 31.662 31.700 0.012 0.000 0.787 198 M N -0.830 118.827 119.600 0.094 0.000 2.229 198 M HA -0.157 4.323 4.480 -0.001 0.000 0.264 198 M C 1.230 177.643 176.300 0.187 0.000 1.063 198 M CA 1.827 57.222 55.300 0.158 0.000 1.114 198 M CB -0.434 32.238 32.600 0.120 0.000 1.387 198 M HN -0.188 nan 8.290 nan 0.000 0.420 199 D N 0.902 121.374 120.400 0.120 0.000 2.092 199 D HA -0.186 4.453 4.640 -0.001 0.000 0.193 199 D C 1.971 178.355 176.300 0.139 0.000 0.994 199 D CA 1.451 55.514 54.000 0.106 0.000 0.828 199 D CB -0.304 40.526 40.800 0.049 0.000 0.963 199 D HN 0.349 nan 8.370 nan 0.000 0.450 200 I N 0.528 121.168 120.570 0.117 0.000 2.179 200 I HA -0.231 3.939 4.170 -0.001 0.000 0.242 200 I C 2.390 178.625 176.117 0.197 0.000 1.088 200 I CA 0.764 62.141 61.300 0.129 0.000 1.357 200 I CB -1.293 36.754 38.000 0.078 0.000 1.051 200 I HN -0.029 nan 8.210 nan 0.000 0.409 201 F N 1.792 121.777 119.950 0.058 0.000 2.046 201 F HA -0.234 4.293 4.527 -0.001 0.000 0.297 201 F C 2.557 178.401 175.800 0.074 0.000 1.123 201 F CA 1.773 59.799 58.000 0.044 0.000 1.199 201 F CB -0.443 38.577 39.000 0.032 0.000 0.972 201 F HN -0.092 nan 8.300 nan 0.000 0.474 202 I N -0.643 119.998 120.570 0.118 0.000 2.208 202 I HA -0.320 3.849 4.170 -0.001 0.000 0.245 202 I C 2.403 178.495 176.117 -0.041 0.000 1.097 202 I CA 1.649 62.949 61.300 0.000 0.000 1.363 202 I CB -0.586 37.492 38.000 0.129 0.000 1.051 202 I HN 0.286 nan 8.210 nan 0.000 0.413 203 F N 2.207 122.114 119.950 -0.072 0.000 2.095 203 F HA -0.289 4.237 4.527 -0.001 0.000 0.298 203 F C 2.326 178.061 175.800 -0.108 0.000 1.104 203 F CA 1.858 59.817 58.000 -0.068 0.000 1.232 203 F CB -0.476 38.503 39.000 -0.036 0.000 0.987 203 F HN 0.076 nan 8.300 nan 0.000 0.475 204 N N 0.820 119.458 118.700 -0.103 0.000 2.104 204 N HA -0.177 4.563 4.740 -0.001 0.000 0.190 204 N C 1.839 177.145 175.510 -0.341 0.000 1.024 204 N CA 1.216 54.122 53.050 -0.241 0.000 0.853 204 N CB -0.414 38.000 38.487 -0.121 0.000 1.008 204 N HN 0.250 nan 8.380 nan 0.000 0.424 205 K N 1.055 121.215 120.400 -0.401 0.000 2.097 205 K HA -0.132 4.187 4.320 -0.001 0.000 0.206 205 K C 1.899 178.335 176.600 -0.274 0.000 1.049 205 K CA 0.852 56.918 56.287 -0.368 0.000 0.933 205 K CB -0.221 32.011 32.500 -0.447 0.000 0.717 205 K HN 0.279 nan 8.250 nan 0.000 0.442 206 E N 0.730 120.759 120.200 -0.285 0.000 2.072 206 E HA -0.133 4.217 4.350 -0.001 0.000 0.190 206 E C 2.073 178.505 176.600 -0.280 0.000 0.982 206 E CA 1.264 57.518 56.400 -0.243 0.000 0.803 206 E CB -0.074 29.501 29.700 -0.209 0.000 0.755 206 E HN 0.041 nan 8.360 nan 0.000 0.453 207 Q N -0.178 119.367 119.800 -0.426 0.000 2.170 207 Q HA -0.143 4.196 4.340 -0.001 0.000 0.203 207 Q C 2.276 178.138 176.000 -0.231 0.000 0.976 207 Q CA 1.717 57.291 55.803 -0.381 0.000 0.858 207 Q CB -0.385 28.020 28.738 -0.556 0.000 0.907 207 Q HN 0.562 nan 8.270 nan 0.000 0.433 208 Q N -0.353 119.319 119.800 -0.214 0.000 2.050 208 Q HA -0.146 4.193 4.340 -0.001 0.000 0.202 208 Q C 2.411 178.340 176.000 -0.119 0.000 0.980 208 Q CA 1.571 57.287 55.803 -0.145 0.000 0.840 208 Q CB -0.176 28.479 28.738 -0.138 0.000 0.898 208 Q HN 0.352 nan 8.270 nan 0.000 0.424 209 R N 0.459 120.882 120.500 -0.128 0.000 2.081 209 R HA -0.150 4.189 4.340 -0.001 0.000 0.235 209 R C 2.170 178.418 176.300 -0.087 0.000 1.131 209 R CA 1.328 57.368 56.100 -0.099 0.000 0.960 209 R CB -0.278 29.962 30.300 -0.100 0.000 0.856 209 R HN 0.282 nan 8.270 nan 0.000 0.436 210 I N 1.118 121.628 120.570 -0.101 0.000 2.163 210 I HA -0.262 3.908 4.170 -0.001 0.000 0.243 210 I C 2.159 178.235 176.117 -0.068 0.000 1.085 210 I CA 1.842 63.093 61.300 -0.083 0.000 1.347 210 I CB -0.603 37.340 38.000 -0.094 0.000 1.044 210 I HN 0.358 nan 8.210 nan 0.000 0.408 211 Q N 1.243 120.998 119.800 -0.076 0.000 2.404 211 Q HA 0.505 4.844 4.340 -0.001 0.000 0.272 211 Q C 0.324 176.295 176.000 -0.049 0.000 0.939 211 Q CA 0.720 56.489 55.803 -0.057 0.000 0.945 211 Q CB -0.893 27.810 28.738 -0.058 0.000 1.195 211 Q HN 0.666 nan 8.270 nan 0.000 0.415 212 Q N 0.000 119.772 119.800 -0.047 0.000 2.315 212 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 212 Q CA 0.000 55.779 55.803 -0.039 0.000 1.022 212 Q CB 0.000 28.713 28.738 -0.042 0.000 1.108 212 Q HN 0.000 nan 8.270 nan 0.000 0.481