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 3a3t_1_A DATA FIRST_RESID -4 DATA SEQUENCE DDDKXXXXXX XXXXXXXXXX XXXXXXXXAG LVEGQNYTVL ANPIPQQQAG DATA SEQUENCE KVEVLEFFGY FCPHCAHLEP VLSKHAKSFK DDMYLRTEHV VWQKEMLTLA DATA SEQUENCE RLAAAVDMAA ADSKDVANSH IFDAMVNQKI KLQNPEVLKK WLGEQTAFDG DATA SEQUENCE KKVLAAYESP ESQARADKMQ ELTETFQIDG TPTVIVGGKY KVEFADWESG DATA SEQUENCE MNTIDLLADK VREEQKA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 -4 D C 0.000 176.309 176.300 0.016 0.000 2.045 -4 D CA 0.000 54.010 54.000 0.017 0.000 0.868 -4 D CB 0.000 40.815 40.800 0.025 0.000 0.688 -3 D N 2.239 122.644 120.400 0.008 0.000 2.449 -3 D HA 0.085 4.724 4.640 -0.002 0.000 0.236 -3 D C 0.177 176.481 176.300 0.007 0.000 1.149 -3 D CA 0.683 54.687 54.000 0.006 0.000 0.878 -3 D CB 0.596 41.397 40.800 0.002 0.000 1.198 -3 D HN 0.072 nan 8.370 nan 0.000 0.446 -2 D N 0.815 121.221 120.400 0.010 0.000 2.329 -2 D HA 0.276 4.915 4.640 -0.002 0.000 0.246 -2 D C 0.630 176.934 176.300 0.005 0.000 1.111 -2 D CA -0.146 53.864 54.000 0.016 0.000 0.941 -2 D CB 1.415 42.224 40.800 0.016 0.000 1.169 -2 D HN 0.398 nan 8.370 nan 0.000 0.441 25 G N 0.108 108.905 108.800 -0.005 0.000 2.199 25 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.254 25 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.254 25 G C 0.158 175.065 174.900 0.012 0.000 0.982 25 G CA 0.461 45.556 45.100 -0.008 0.000 0.632 25 G HN 1.451 nan 8.290 nan 0.000 0.529 26 L N 1.212 122.458 121.223 0.038 0.000 2.678 26 L HA 0.502 4.841 4.340 -0.002 0.000 0.250 26 L C -0.342 176.663 176.870 0.226 0.000 1.455 26 L CA -0.486 54.423 54.840 0.115 0.000 0.823 26 L CB 1.637 43.688 42.059 -0.013 0.000 1.107 26 L HN 0.011 nan 8.230 nan 0.000 0.514 27 V N 0.683 120.682 119.914 0.141 0.000 2.384 27 V HA 0.191 4.310 4.120 -0.002 0.000 0.287 27 V C 0.356 176.274 176.094 -0.293 0.000 1.020 27 V CA -0.624 61.668 62.300 -0.012 0.000 0.850 27 V CB 2.105 33.906 31.823 -0.037 0.000 0.987 27 V HN 0.455 nan 8.190 nan 0.000 0.436 28 E N 3.630 123.522 120.200 -0.514 0.000 2.465 28 E HA 0.297 4.646 4.350 -0.002 0.000 0.260 28 E C 1.266 177.636 176.600 -0.383 0.000 0.980 28 E CA 1.106 57.029 56.400 -0.795 0.000 0.927 28 E CB 0.417 29.813 29.700 -0.506 0.000 0.934 28 E HN 1.026 nan 8.360 nan 0.000 0.459 29 G N 3.404 111.999 108.800 -0.342 0.000 2.217 29 G HA2 -0.333 3.625 3.960 -0.002 0.000 0.246 29 G HA3 -0.333 3.625 3.960 -0.002 0.000 0.246 29 G C 0.857 175.681 174.900 -0.126 0.000 0.990 29 G CA 0.659 45.656 45.100 -0.171 0.000 0.627 29 G HN 0.590 nan 8.290 nan 0.000 0.522 30 Q N -0.209 119.502 119.800 -0.148 0.000 2.644 30 Q HA 0.294 4.633 4.340 -0.002 0.000 0.220 30 Q C 2.034 177.997 176.000 -0.061 0.000 0.866 30 Q CA 1.316 57.069 55.803 -0.084 0.000 0.915 30 Q CB -0.163 28.534 28.738 -0.068 0.000 1.191 30 Q HN 0.369 nan 8.270 nan 0.000 0.641 31 N N -0.826 117.844 118.700 -0.050 0.000 2.388 31 N HA 0.126 4.865 4.740 -0.002 0.000 0.176 31 N C -0.482 175.092 175.510 0.108 0.000 1.062 31 N CA 0.465 53.529 53.050 0.022 0.000 0.895 31 N CB 1.148 39.680 38.487 0.075 0.000 1.018 31 N HN 0.314 nan 8.380 nan 0.000 0.456 32 Y N -1.976 118.295 120.300 -0.049 0.000 2.656 32 Y HA 0.568 5.117 4.550 -0.002 0.000 0.334 32 Y C -1.197 174.720 175.900 0.028 0.000 1.179 32 Y CA -1.048 57.043 58.100 -0.015 0.000 1.050 32 Y CB 0.849 39.287 38.460 -0.036 0.000 1.308 32 Y HN -0.360 nan 8.280 nan 0.000 0.456 33 T N 1.748 116.394 114.554 0.153 0.000 2.907 33 T HA 0.608 4.957 4.350 -0.002 0.000 0.292 33 T C -1.321 173.562 174.700 0.306 0.000 1.043 33 T CA -0.726 61.425 62.100 0.084 0.000 1.003 33 T CB 1.898 70.811 68.868 0.075 0.000 1.084 33 T HN 0.602 nan 8.240 nan 0.000 0.483 34 V N 3.477 123.533 119.914 0.237 0.000 2.407 34 V HA 0.354 4.473 4.120 -0.002 0.000 0.278 34 V C -0.208 175.974 176.094 0.148 0.000 1.037 34 V CA -0.847 61.626 62.300 0.288 0.000 0.900 34 V CB 1.075 33.068 31.823 0.283 0.000 0.983 34 V HN 0.626 nan 8.190 nan 0.000 0.459 35 L N 3.909 125.191 121.223 0.098 0.000 2.416 35 L HA 0.278 4.617 4.340 -0.002 0.000 0.272 35 L C 1.544 178.459 176.870 0.074 0.000 1.161 35 L CA 0.937 55.825 54.840 0.081 0.000 0.845 35 L CB 0.807 42.901 42.059 0.059 0.000 1.119 35 L HN 0.780 nan 8.230 nan 0.000 0.464 36 A N 2.904 125.775 122.820 0.085 0.000 1.972 36 A HA -0.099 4.219 4.320 -0.002 0.000 0.219 36 A C 0.875 178.506 177.584 0.078 0.000 1.169 36 A CA 1.316 53.395 52.037 0.070 0.000 0.635 36 A CB -0.419 18.616 19.000 0.058 0.000 0.810 36 A HN 0.710 nan 8.150 nan 0.000 0.446 37 N N -0.864 117.911 118.700 0.125 0.000 2.430 37 N HA 0.463 5.202 4.740 -0.002 0.000 0.290 37 N C -3.428 172.225 175.510 0.237 0.000 1.063 37 N CA -1.963 51.185 53.050 0.163 0.000 0.883 37 N CB 1.827 40.407 38.487 0.156 0.000 1.465 37 N HN -0.160 nan 8.380 nan 0.000 0.493 38 P HA 0.314 nan 4.420 nan 0.000 0.275 38 P C -0.390 176.932 177.300 0.036 0.000 1.228 38 P CA -0.089 63.030 63.100 0.032 0.000 0.786 38 P CB 0.852 32.541 31.700 -0.018 0.000 0.927 39 I N 4.172 124.602 120.570 -0.234 0.000 2.325 39 I HA 0.225 4.394 4.170 -0.002 0.000 0.291 39 I C -1.971 174.058 176.117 -0.147 0.000 1.019 39 I CA -2.332 58.697 61.300 -0.452 0.000 1.302 39 I CB 0.911 38.488 38.000 -0.706 0.000 1.401 39 I HN 0.154 nan 8.210 nan 0.000 0.485 40 P HA 0.034 nan 4.420 nan 0.000 0.264 40 P C -0.821 176.479 177.300 -0.001 0.000 1.193 40 P CA -0.033 63.078 63.100 0.018 0.000 0.763 40 P CB 0.368 32.112 31.700 0.072 0.000 0.810 41 Q N 1.874 121.681 119.800 0.011 0.000 2.354 41 Q HA 0.080 4.418 4.340 -0.002 0.000 0.244 41 Q C 1.290 177.345 176.000 0.091 0.000 0.969 41 Q CA -0.181 55.651 55.803 0.048 0.000 0.885 41 Q CB 0.707 29.488 28.738 0.073 0.000 1.241 41 Q HN 0.464 nan 8.270 nan 0.000 0.461 42 Q N 0.350 120.243 119.800 0.155 0.000 2.119 42 Q HA -0.135 4.204 4.340 -0.002 0.000 0.201 42 Q C -0.022 176.009 176.000 0.052 0.000 0.972 42 Q CA 1.127 56.993 55.803 0.106 0.000 0.847 42 Q CB 0.305 29.115 28.738 0.121 0.000 0.903 42 Q HN 0.505 nan 8.270 nan 0.000 0.433 43 Q N -1.378 118.478 119.800 0.094 0.000 2.312 43 Q HA 0.482 4.821 4.340 -0.002 0.000 0.263 43 Q C -0.046 175.990 176.000 0.060 0.000 0.995 43 Q CA -0.248 55.544 55.803 -0.018 0.000 0.853 43 Q CB 1.814 30.396 28.738 -0.259 0.000 1.300 43 Q HN 0.112 nan 8.270 nan 0.000 0.448 44 A N 1.974 124.805 122.820 0.019 0.000 1.935 44 A HA 0.032 4.351 4.320 -0.002 0.000 0.214 44 A C 1.682 179.283 177.584 0.029 0.000 1.178 44 A CA 1.412 53.464 52.037 0.026 0.000 0.640 44 A CB -0.407 18.599 19.000 0.011 0.000 0.825 44 A HN 0.874 nan 8.150 nan 0.000 0.447 45 G N -0.636 108.176 108.800 0.020 0.000 2.623 45 G HA2 0.195 4.153 3.960 -0.002 0.000 0.214 45 G HA3 0.195 4.153 3.960 -0.002 0.000 0.214 45 G C 0.799 175.719 174.900 0.033 0.000 1.138 45 G CA 0.329 45.440 45.100 0.018 0.000 0.794 45 G HN 0.529 nan 8.290 nan 0.000 0.535 46 K N -1.133 119.311 120.400 0.074 0.000 2.296 46 K HA 0.651 4.969 4.320 -0.002 0.000 0.243 46 K C -1.198 175.449 176.600 0.079 0.000 1.082 46 K CA -0.869 55.477 56.287 0.098 0.000 0.929 46 K CB 1.910 34.517 32.500 0.177 0.000 1.353 46 K HN -0.178 nan 8.250 nan 0.000 0.536 47 V N 1.703 121.623 119.914 0.011 0.000 2.313 47 V HA 0.169 4.288 4.120 -0.002 0.000 0.278 47 V C -0.506 175.390 176.094 -0.330 0.000 1.017 47 V CA -0.607 61.620 62.300 -0.122 0.000 0.823 47 V CB 0.872 32.604 31.823 -0.152 0.000 1.010 47 V HN 0.619 nan 8.190 nan 0.000 0.443 48 E N 4.024 123.979 120.200 -0.408 0.000 2.259 48 E HA 0.360 4.708 4.350 -0.002 0.000 0.281 48 E C -1.011 175.307 176.600 -0.470 0.000 1.037 48 E CA -0.376 55.557 56.400 -0.780 0.000 0.854 48 E CB 1.412 30.771 29.700 -0.568 0.000 1.051 48 E HN 0.483 nan 8.360 nan 0.000 0.409 49 V N 6.601 126.233 119.914 -0.469 0.000 2.333 49 V HA 0.193 4.311 4.120 -0.002 0.000 0.274 49 V C -0.449 175.551 176.094 -0.155 0.000 1.028 49 V CA -0.641 61.539 62.300 -0.200 0.000 0.851 49 V CB 0.954 32.752 31.823 -0.042 0.000 1.000 49 V HN 0.534 nan 8.190 nan 0.000 0.456 50 L N 5.493 126.644 121.223 -0.119 0.000 2.294 50 L HA 0.563 4.902 4.340 -0.002 0.000 0.283 50 L C -0.212 176.589 176.870 -0.116 0.000 1.015 50 L CA 0.022 54.763 54.840 -0.165 0.000 0.831 50 L CB 1.409 43.332 42.059 -0.227 0.000 1.217 50 L HN 0.732 nan 8.230 nan 0.000 0.420 51 E N 4.817 124.945 120.200 -0.119 0.000 2.109 51 E HA 0.251 4.600 4.350 -0.002 0.000 0.278 51 E C -1.400 175.157 176.600 -0.072 0.000 0.954 51 E CA -0.633 55.751 56.400 -0.027 0.000 0.779 51 E CB 0.579 30.272 29.700 -0.012 0.000 1.093 51 E HN 0.552 nan 8.360 nan 0.000 0.401 52 F N 5.596 125.598 119.950 0.085 0.000 2.420 52 F HA 0.295 4.821 4.527 -0.002 0.000 0.352 52 F C 0.193 176.006 175.800 0.022 0.000 1.108 52 F CA -0.271 57.745 58.000 0.026 0.000 1.162 52 F CB 0.404 39.407 39.000 0.005 0.000 1.118 52 F HN 0.382 nan 8.300 nan 0.000 0.510 53 F N 0.297 120.151 119.950 -0.160 0.000 2.726 53 F HA 0.983 5.508 4.527 -0.002 0.000 0.324 53 F C -0.642 174.687 175.800 -0.785 0.000 1.140 53 F CA -1.786 56.014 58.000 -0.334 0.000 0.964 53 F CB 1.430 40.261 39.000 -0.281 0.000 1.399 53 F HN 0.527 nan 8.300 nan 0.000 0.491 54 G N -0.357 107.910 108.800 -0.889 0.000 2.719 54 G HA2 0.419 4.378 3.960 -0.002 0.000 0.298 54 G HA3 0.419 4.378 3.960 -0.002 0.000 0.298 54 G C -1.391 173.006 174.900 -0.838 0.000 1.433 54 G CA -0.608 43.402 45.100 -1.816 0.000 1.034 54 G HN 0.696 nan 8.290 nan 0.000 0.517 55 Y N 1.414 121.435 120.300 -0.466 0.000 2.569 55 Y HA -0.069 4.480 4.550 -0.002 0.000 0.293 55 Y C 2.221 178.112 175.900 -0.015 0.000 1.144 55 Y CA 1.255 59.199 58.100 -0.261 0.000 1.321 55 Y CB -0.399 37.921 38.460 -0.234 0.000 0.982 55 Y HN 0.719 nan 8.280 nan 0.000 0.558 56 F N -3.571 116.542 119.950 0.272 0.000 2.765 56 F HA 0.252 4.778 4.527 -0.002 0.000 0.302 56 F C 0.710 176.612 175.800 0.170 0.000 1.111 56 F CA -1.162 56.949 58.000 0.185 0.000 1.359 56 F CB -0.692 38.388 39.000 0.133 0.000 1.097 56 F HN -0.086 nan 8.300 nan 0.000 0.577 57 C N 4.211 123.654 119.300 0.239 0.000 2.225 57 C HA 0.404 4.863 4.460 -0.002 0.000 0.328 57 C C -0.788 174.255 174.990 0.088 0.000 1.187 57 C CA -2.176 56.991 59.018 0.249 0.000 1.665 57 C CB 0.187 28.000 27.740 0.123 0.000 2.253 57 C HN 0.175 nan 8.230 nan 0.000 0.497 58 P HA -0.145 nan 4.420 nan 0.000 0.215 58 P C 1.036 178.320 177.300 -0.026 0.000 1.157 58 P CA 1.818 64.888 63.100 -0.051 0.000 0.874 58 P CB -0.069 31.628 31.700 -0.006 0.000 0.790 59 H N -1.903 117.234 119.070 0.111 0.000 2.387 59 H HA -0.106 4.449 4.556 -0.002 0.000 0.299 59 H C 1.965 177.114 175.328 -0.298 0.000 1.090 59 H CA 0.911 57.057 56.048 0.162 0.000 1.332 59 H CB -0.475 29.506 29.762 0.364 0.000 1.386 59 H HN 0.156 nan 8.280 nan 0.000 0.516 60 C N 0.552 119.739 119.300 -0.189 0.000 2.432 60 C HA -0.136 4.323 4.460 -0.002 0.000 0.277 60 C C 3.124 177.574 174.990 -0.900 0.000 1.249 60 C CA 0.849 59.609 59.018 -0.431 0.000 1.725 60 C CB -1.043 26.621 27.740 -0.127 0.000 2.028 60 C HN 0.674 nan 8.230 nan 0.000 0.477 61 A N 0.144 122.284 122.820 -1.134 0.000 1.948 61 A HA -0.248 4.070 4.320 -0.002 0.000 0.220 61 A C 1.696 178.742 177.584 -0.896 0.000 1.177 61 A CA 2.132 53.270 52.037 -1.498 0.000 0.636 61 A CB -0.927 17.494 19.000 -0.966 0.000 0.815 61 A HN 0.825 nan 8.150 nan 0.000 0.449 62 H N -1.883 116.897 119.070 -0.483 0.000 2.415 62 H HA 0.085 4.640 4.556 -0.002 0.000 0.297 62 H C 1.888 176.845 175.328 -0.620 0.000 1.048 62 H CA 0.996 56.828 56.048 -0.359 0.000 1.365 62 H CB -0.014 29.713 29.762 -0.059 0.000 1.421 62 H HN 0.409 nan 8.280 nan 0.000 0.533 63 L N 1.111 121.765 121.223 -0.949 0.000 2.141 63 L HA -0.111 4.228 4.340 -0.002 0.000 0.209 63 L C 1.966 178.479 176.870 -0.595 0.000 1.094 63 L CA 1.499 55.645 54.840 -1.158 0.000 0.763 63 L CB -0.273 40.849 42.059 -1.561 0.000 0.908 63 L HN 0.187 nan 8.230 nan 0.000 0.437 64 E N 0.238 120.117 120.200 -0.535 0.000 2.033 64 E HA -0.217 4.132 4.350 -0.002 0.000 0.199 64 E C 0.009 176.472 176.600 -0.227 0.000 1.011 64 E CA 2.232 58.417 56.400 -0.359 0.000 0.815 64 E CB -1.534 27.947 29.700 -0.365 0.000 0.755 64 E HN 0.444 nan 8.360 nan 0.000 0.451 65 P HA -0.127 nan 4.420 nan 0.000 0.215 65 P C 1.848 179.095 177.300 -0.089 0.000 1.157 65 P CA 1.061 64.097 63.100 -0.107 0.000 0.868 65 P CB -0.068 31.588 31.700 -0.074 0.000 0.788 66 V N -0.425 119.429 119.914 -0.099 0.000 2.261 66 V HA -0.216 3.902 4.120 -0.002 0.000 0.246 66 V C 2.423 178.495 176.094 -0.038 0.000 1.047 66 V CA 1.672 63.946 62.300 -0.042 0.000 1.015 66 V CB -1.299 30.519 31.823 -0.009 0.000 0.642 66 V HN 0.055 nan 8.190 nan 0.000 0.446 67 L N -0.044 121.125 121.223 -0.090 0.000 2.046 67 L HA -0.099 4.240 4.340 -0.002 0.000 0.208 67 L C 2.596 179.417 176.870 -0.083 0.000 1.077 67 L CA 2.297 57.107 54.840 -0.051 0.000 0.747 67 L CB -1.032 40.974 42.059 -0.089 0.000 0.896 67 L HN 0.341 nan 8.230 nan 0.000 0.432 68 S N -0.981 114.654 115.700 -0.108 0.000 2.356 68 S HA -0.223 4.245 4.470 -0.002 0.000 0.223 68 S C 2.106 176.626 174.600 -0.134 0.000 1.032 68 S CA 1.479 59.609 58.200 -0.116 0.000 1.005 68 S CB -0.176 62.968 63.200 -0.093 0.000 0.867 68 S HN 0.380 nan 8.310 nan 0.000 0.449 69 K N 0.517 120.863 120.400 -0.090 0.000 2.044 69 K HA -0.143 4.176 4.320 -0.002 0.000 0.210 69 K C 2.038 178.567 176.600 -0.119 0.000 1.049 69 K CA 2.057 58.298 56.287 -0.076 0.000 0.927 69 K CB -0.701 31.782 32.500 -0.028 0.000 0.713 69 K HN 0.596 nan 8.250 nan 0.000 0.443 70 H N -0.769 118.171 119.070 -0.218 0.000 2.423 70 H HA 0.066 4.621 4.556 -0.002 0.000 0.297 70 H C 1.453 176.358 175.328 -0.706 0.000 1.075 70 H CA 1.586 57.458 56.048 -0.293 0.000 1.342 70 H CB -0.099 29.557 29.762 -0.177 0.000 1.395 70 H HN 0.240 nan 8.280 nan 0.000 0.530 71 A N 0.566 122.848 122.820 -0.896 0.000 2.015 71 A HA -0.130 4.188 4.320 -0.002 0.000 0.219 71 A C 2.216 179.322 177.584 -0.796 0.000 1.163 71 A CA 1.420 52.511 52.037 -1.577 0.000 0.646 71 A CB -0.289 18.325 19.000 -0.644 0.000 0.806 71 A HN 0.466 nan 8.150 nan 0.000 0.448 72 K N 0.352 120.499 120.400 -0.421 0.000 2.057 72 K HA -0.111 4.208 4.320 -0.002 0.000 0.207 72 K C 2.078 178.582 176.600 -0.161 0.000 1.049 72 K CA 1.603 57.771 56.287 -0.199 0.000 0.931 72 K CB -0.197 32.224 32.500 -0.131 0.000 0.714 72 K HN 0.601 nan 8.250 nan 0.000 0.440 73 S N 0.480 116.037 115.700 -0.239 0.000 2.660 73 S HA 0.019 4.487 4.470 -0.002 0.000 0.223 73 S C 0.299 174.864 174.600 -0.058 0.000 0.963 73 S CA -0.332 57.781 58.200 -0.146 0.000 0.932 73 S CB -0.384 62.718 63.200 -0.163 0.000 0.775 73 S HN -0.035 nan 8.310 nan 0.000 0.531 74 F N 3.593 123.444 119.950 -0.165 0.000 2.608 74 F HA 0.297 4.822 4.527 -0.002 0.000 0.380 74 F C 1.200 176.965 175.800 -0.058 0.000 1.083 74 F CA -1.258 56.669 58.000 -0.121 0.000 1.266 74 F CB 0.076 39.036 39.000 -0.067 0.000 1.076 74 F HN 0.136 nan 8.300 nan 0.000 0.574 75 K N 2.809 123.294 120.400 0.141 0.000 2.402 75 K HA -0.078 4.241 4.320 -0.002 0.000 0.265 75 K C 0.935 177.573 176.600 0.062 0.000 0.978 75 K CA -0.086 56.238 56.287 0.063 0.000 0.913 75 K CB 0.410 32.922 32.500 0.020 0.000 0.954 75 K HN 0.483 nan 8.250 nan 0.000 0.511 76 D N 1.379 121.805 120.400 0.042 0.000 2.218 76 D HA -0.144 4.495 4.640 -0.002 0.000 0.204 76 D C 0.633 176.955 176.300 0.037 0.000 0.976 76 D CA 1.255 55.279 54.000 0.040 0.000 0.853 76 D CB -0.082 40.732 40.800 0.023 0.000 0.939 76 D HN 0.575 nan 8.370 nan 0.000 0.481 77 D N -0.021 120.392 120.400 0.022 0.000 2.706 77 D HA 0.070 4.708 4.640 -0.002 0.000 0.236 77 D C 0.110 176.421 176.300 0.017 0.000 1.231 77 D CA -0.228 53.786 54.000 0.024 0.000 0.828 77 D CB -0.267 40.537 40.800 0.006 0.000 1.015 77 D HN 0.118 nan 8.370 nan 0.000 0.484 78 M N 1.536 121.152 119.600 0.027 0.000 2.255 78 M HA 0.368 4.847 4.480 -0.002 0.000 0.275 78 M C -2.303 173.998 176.300 0.002 0.000 1.050 78 M CA -0.683 54.533 55.300 -0.140 0.000 0.978 78 M CB 1.856 34.205 32.600 -0.419 0.000 1.761 78 M HN 0.091 nan 8.290 nan 0.000 0.479 79 Y N 2.967 123.167 120.300 -0.167 0.000 2.588 79 Y HA 0.811 5.361 4.550 -0.001 0.000 0.343 79 Y C -2.132 173.830 175.900 0.102 0.000 1.065 79 Y CA -1.524 56.611 58.100 0.058 0.000 1.038 79 Y CB 1.287 39.768 38.460 0.036 0.000 1.297 79 Y HN 0.613 nan 8.280 nan 0.000 0.467 80 L N 3.809 125.202 121.223 0.284 0.000 2.272 80 L HA 0.592 4.931 4.340 -0.002 0.000 0.289 80 L C -0.563 176.375 176.870 0.113 0.000 1.032 80 L CA -0.631 54.304 54.840 0.160 0.000 0.810 80 L CB 1.098 43.285 42.059 0.213 0.000 1.205 80 L HN 0.870 nan 8.230 nan 0.000 0.422 81 R N 3.178 123.677 120.500 -0.003 0.000 2.562 81 R HA 0.720 5.058 4.340 -0.002 0.000 0.298 81 R C -1.169 175.091 176.300 -0.067 0.000 0.961 81 R CA -0.166 55.940 56.100 0.010 0.000 0.881 81 R CB 1.449 31.752 30.300 0.005 0.000 1.159 81 R HN 0.825 nan 8.270 nan 0.000 0.450 82 T N 0.517 115.047 114.554 -0.040 0.000 2.887 82 T HA 0.525 4.874 4.350 -0.002 0.000 0.288 82 T C -0.853 173.872 174.700 0.042 0.000 1.021 82 T CA -0.873 61.218 62.100 -0.015 0.000 1.000 82 T CB 2.019 70.858 68.868 -0.049 0.000 1.034 82 T HN 0.505 nan 8.240 nan 0.000 0.467 83 E N 1.605 121.807 120.200 0.003 0.000 2.278 83 E HA 0.201 4.549 4.350 -0.002 0.000 0.272 83 E C -1.182 175.267 176.600 -0.252 0.000 0.890 83 E CA -0.701 55.639 56.400 -0.101 0.000 0.770 83 E CB 1.653 31.172 29.700 -0.302 0.000 1.212 83 E HN 0.772 nan 8.360 nan 0.000 0.415 84 H N 2.484 121.234 119.070 -0.533 0.000 2.690 84 H HA 0.186 4.741 4.556 -0.002 0.000 0.314 84 H C 0.176 175.220 175.328 -0.473 0.000 1.069 84 H CA -0.220 55.259 56.048 -0.948 0.000 1.436 84 H CB 0.909 30.157 29.762 -0.856 0.000 1.462 84 H HN 0.356 nan 8.280 nan 0.000 0.511 85 V N 3.513 123.103 119.914 -0.540 0.000 2.963 85 V HA 0.241 4.360 4.120 -0.002 0.000 0.306 85 V C 0.025 175.935 176.094 -0.307 0.000 1.077 85 V CA -0.566 61.463 62.300 -0.451 0.000 1.124 85 V CB 1.021 32.270 31.823 -0.956 0.000 0.987 85 V HN 0.425 nan 8.190 nan 0.000 0.487 86 V N 4.993 124.750 119.914 -0.262 0.000 2.357 86 V HA 0.298 4.417 4.120 -0.002 0.000 0.281 86 V C -0.211 175.888 176.094 0.008 0.000 1.015 86 V CA -0.241 62.001 62.300 -0.096 0.000 0.827 86 V CB 1.190 33.012 31.823 -0.002 0.000 1.018 86 V HN 1.068 nan 8.190 nan 0.000 0.432 87 W N 3.331 124.686 121.300 0.092 0.000 3.177 87 W HA 0.306 4.965 4.660 -0.001 0.000 0.309 87 W C 0.812 177.346 176.519 0.025 0.000 1.224 87 W CA -0.067 57.305 57.345 0.046 0.000 1.718 87 W CB 0.355 29.835 29.460 0.035 0.000 1.078 87 W HN 0.685 nan 8.180 nan 0.000 0.618 88 Q N -1.788 118.140 119.800 0.213 0.000 2.702 88 Q HA 0.202 4.541 4.340 -0.002 0.000 0.289 88 Q C 0.691 176.742 176.000 0.085 0.000 0.923 88 Q CA -0.745 55.134 55.803 0.127 0.000 0.787 88 Q CB 1.711 30.514 28.738 0.109 0.000 1.476 88 Q HN -0.124 nan 8.270 nan 0.000 0.402 89 K N 0.625 121.062 120.400 0.061 0.000 2.089 89 K HA -0.273 4.045 4.320 -0.002 0.000 0.210 89 K C 0.954 177.579 176.600 0.041 0.000 1.048 89 K CA 2.564 58.877 56.287 0.043 0.000 0.926 89 K CB 0.056 32.577 32.500 0.033 0.000 0.714 89 K HN 0.604 nan 8.250 nan 0.000 0.448 90 E N 0.240 120.467 120.200 0.045 0.000 2.265 90 E HA -0.128 4.221 4.350 -0.002 0.000 0.196 90 E C 1.738 178.367 176.600 0.048 0.000 0.996 90 E CA 1.223 57.648 56.400 0.042 0.000 0.832 90 E CB -0.068 29.654 29.700 0.037 0.000 0.756 90 E HN 0.409 nan 8.360 nan 0.000 0.491 91 M N -0.228 119.408 119.600 0.061 0.000 2.506 91 M HA 0.038 4.517 4.480 -0.002 0.000 0.260 91 M C 1.450 177.752 176.300 0.002 0.000 1.104 91 M CA 0.469 55.811 55.300 0.071 0.000 1.112 91 M CB 0.213 32.886 32.600 0.123 0.000 1.401 91 M HN 0.156 nan 8.290 nan 0.000 0.473 92 L N -0.332 120.895 121.223 0.008 0.000 2.079 92 L HA -0.255 4.083 4.340 -0.002 0.000 0.210 92 L C 2.134 178.990 176.870 -0.024 0.000 1.081 92 L CA 1.569 56.400 54.840 -0.015 0.000 0.752 92 L CB -0.738 41.322 42.059 0.002 0.000 0.896 92 L HN 0.309 nan 8.230 nan 0.000 0.433 93 T N 0.077 114.641 114.554 0.017 0.000 2.737 93 T HA -0.213 4.136 4.350 -0.002 0.000 0.269 93 T C 1.870 176.595 174.700 0.043 0.000 1.040 93 T CA 1.261 63.411 62.100 0.083 0.000 1.142 93 T CB -0.179 68.747 68.868 0.098 0.000 0.861 93 T HN 0.242 nan 8.240 nan 0.000 0.456 94 L N 0.412 121.575 121.223 -0.101 0.000 2.109 94 L HA 0.016 4.355 4.340 -0.002 0.000 0.207 94 L C 3.025 179.600 176.870 -0.492 0.000 1.086 94 L CA 1.019 55.698 54.840 -0.268 0.000 0.760 94 L CB -0.615 41.235 42.059 -0.348 0.000 0.910 94 L HN 0.228 nan 8.230 nan 0.000 0.437 95 A N 0.094 122.592 122.820 -0.536 0.000 1.930 95 A HA -0.229 4.090 4.320 -0.002 0.000 0.217 95 A C 2.420 179.957 177.584 -0.080 0.000 1.175 95 A CA 1.573 53.410 52.037 -0.333 0.000 0.627 95 A CB -0.521 18.375 19.000 -0.172 0.000 0.815 95 A HN 0.331 nan 8.150 nan 0.000 0.443 96 R N -0.773 119.716 120.500 -0.018 0.000 2.092 96 R HA -0.106 4.233 4.340 -0.002 0.000 0.231 96 R C 2.038 178.459 176.300 0.202 0.000 1.119 96 R CA 1.535 57.668 56.100 0.055 0.000 0.970 96 R CB -0.381 29.919 30.300 -0.001 0.000 0.864 96 R HN 0.444 nan 8.270 nan 0.000 0.440 97 L N 0.760 122.134 121.223 0.252 0.000 2.017 97 L HA -0.072 4.267 4.340 -0.002 0.000 0.208 97 L C 2.242 179.239 176.870 0.213 0.000 1.073 97 L CA 2.218 57.189 54.840 0.219 0.000 0.745 97 L CB -0.799 41.279 42.059 0.032 0.000 0.894 97 L HN 0.225 nan 8.230 nan 0.000 0.432 98 A N -0.276 122.707 122.820 0.273 0.000 1.883 98 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 98 A C 2.478 180.181 177.584 0.198 0.000 1.186 98 A CA 2.185 54.428 52.037 0.342 0.000 0.624 98 A CB -1.316 17.847 19.000 0.271 0.000 0.822 98 A HN 0.631 nan 8.150 nan 0.000 0.444 99 A N -0.276 122.622 122.820 0.131 0.000 1.902 99 A HA 0.152 4.471 4.320 -0.002 0.000 0.217 99 A C 2.504 180.147 177.584 0.099 0.000 1.181 99 A CA 2.137 54.230 52.037 0.093 0.000 0.623 99 A CB -1.014 18.020 19.000 0.056 0.000 0.818 99 A HN 1.125 nan 8.150 nan 0.000 0.443 100 A N -0.633 122.266 122.820 0.131 0.000 1.933 100 A HA 0.020 4.339 4.320 -0.002 0.000 0.218 100 A C 2.212 179.865 177.584 0.115 0.000 1.175 100 A CA 1.732 53.852 52.037 0.138 0.000 0.628 100 A CB -0.812 18.321 19.000 0.222 0.000 0.814 100 A HN 0.373 nan 8.150 nan 0.000 0.444 101 V N 0.554 120.536 119.914 0.114 0.000 2.307 101 V HA -0.230 3.889 4.120 -0.002 0.000 0.245 101 V C 2.175 178.305 176.094 0.061 0.000 1.045 101 V CA 2.221 64.565 62.300 0.073 0.000 1.024 101 V CB -0.763 31.099 31.823 0.064 0.000 0.651 101 V HN 0.498 nan 8.190 nan 0.000 0.449 102 D N -0.185 120.259 120.400 0.074 0.000 2.123 102 D HA -0.191 4.447 4.640 -0.002 0.000 0.196 102 D C 2.173 178.500 176.300 0.045 0.000 0.992 102 D CA 1.657 55.690 54.000 0.055 0.000 0.833 102 D CB -0.209 40.627 40.800 0.061 0.000 0.954 102 D HN 0.385 nan 8.370 nan 0.000 0.455 103 M N 0.102 119.733 119.600 0.052 0.000 2.123 103 M HA -0.055 4.424 4.480 -0.002 0.000 0.263 103 M C 2.132 178.457 176.300 0.042 0.000 1.069 103 M CA 1.557 56.883 55.300 0.043 0.000 1.133 103 M CB 0.052 32.679 32.600 0.045 0.000 1.356 103 M HN -0.031 nan 8.290 nan 0.000 0.415 104 A N -0.760 122.092 122.820 0.054 0.000 2.115 104 A HA 0.533 4.852 4.320 -0.002 0.000 0.211 104 A C 1.438 179.054 177.584 0.053 0.000 1.169 104 A CA 0.716 52.787 52.037 0.055 0.000 0.787 104 A CB 0.065 19.109 19.000 0.074 0.000 0.858 104 A HN 0.393 nan 8.150 nan 0.000 0.474 105 A N -0.936 121.912 122.820 0.047 0.000 2.806 105 A HA 0.658 4.976 4.320 -0.002 0.000 0.266 105 A C 1.294 178.888 177.584 0.017 0.000 0.926 105 A CA 0.680 52.739 52.037 0.037 0.000 1.068 105 A CB -0.551 18.474 19.000 0.041 0.000 1.189 105 A HN 0.767 nan 8.150 nan 0.000 0.481 106 A N 0.208 123.040 122.820 0.019 0.000 1.940 106 A HA -0.148 4.171 4.320 -0.002 0.000 0.219 106 A C 1.554 179.143 177.584 0.007 0.000 1.176 106 A CA 2.070 54.115 52.037 0.013 0.000 0.631 106 A CB -0.274 18.735 19.000 0.015 0.000 0.814 106 A HN 0.444 nan 8.150 nan 0.000 0.446 107 D N -0.279 120.126 120.400 0.008 0.000 2.224 107 D HA -0.040 4.598 4.640 -0.002 0.000 0.205 107 D C 1.385 177.687 176.300 0.003 0.000 0.965 107 D CA 1.481 55.485 54.000 0.005 0.000 0.852 107 D CB -0.108 40.696 40.800 0.007 0.000 0.947 107 D HN 0.544 nan 8.370 nan 0.000 0.494 108 S N -0.667 115.035 115.700 0.004 0.000 2.661 108 S HA 0.225 4.694 4.470 -0.002 0.000 0.245 108 S C 1.089 175.675 174.600 -0.024 0.000 1.117 108 S CA -0.690 57.510 58.200 0.000 0.000 1.091 108 S CB 0.836 64.047 63.200 0.018 0.000 0.887 108 S HN -0.032 nan 8.310 nan 0.000 0.491 109 K N 1.497 121.880 120.400 -0.028 0.000 2.148 109 K HA -0.124 4.195 4.320 -0.002 0.000 0.204 109 K C 0.929 177.494 176.600 -0.059 0.000 1.050 109 K CA 1.673 57.930 56.287 -0.050 0.000 0.942 109 K CB -0.127 32.352 32.500 -0.034 0.000 0.724 109 K HN 0.293 nan 8.250 nan 0.000 0.446 110 D N 0.216 120.595 120.400 -0.035 0.000 2.104 110 D HA -0.158 4.481 4.640 -0.002 0.000 0.194 110 D C 1.864 178.168 176.300 0.006 0.000 0.994 110 D CA 1.229 55.218 54.000 -0.018 0.000 0.830 110 D CB -0.154 40.638 40.800 -0.013 0.000 0.959 110 D HN 0.024 nan 8.370 nan 0.000 0.452 111 V N 0.969 120.884 119.914 0.003 0.000 2.453 111 V HA -0.149 3.969 4.120 -0.002 0.000 0.247 111 V C 2.411 178.481 176.094 -0.039 0.000 1.048 111 V CA 1.544 63.871 62.300 0.046 0.000 1.049 111 V CB -0.642 31.207 31.823 0.043 0.000 0.672 111 V HN 0.172 nan 8.190 nan 0.000 0.457 112 A N 0.569 123.231 122.820 -0.264 0.000 1.858 112 A HA -0.230 4.089 4.320 -0.002 0.000 0.216 112 A C 2.071 179.371 177.584 -0.474 0.000 1.190 112 A CA 2.135 53.681 52.037 -0.819 0.000 0.617 112 A CB -0.728 17.780 19.000 -0.820 0.000 0.827 112 A HN 0.556 nan 8.150 nan 0.000 0.443 113 N N 0.008 118.589 118.700 -0.199 0.000 2.104 113 N HA -0.119 4.620 4.740 -0.002 0.000 0.190 113 N C 2.006 177.601 175.510 0.142 0.000 1.024 113 N CA 1.446 54.468 53.050 -0.047 0.000 0.853 113 N CB -0.601 37.906 38.487 0.034 0.000 1.008 113 N HN 0.436 nan 8.380 nan 0.000 0.424 114 S N -0.084 115.725 115.700 0.182 0.000 2.365 114 S HA -0.171 4.298 4.470 -0.002 0.000 0.225 114 S C 1.669 176.391 174.600 0.205 0.000 1.039 114 S CA 1.203 59.536 58.200 0.221 0.000 1.033 114 S CB -0.296 63.015 63.200 0.186 0.000 0.887 114 S HN 0.490 nan 8.310 nan 0.000 0.447 115 H N -0.237 118.902 119.070 0.114 0.000 2.436 115 H HA 0.092 4.647 4.556 -0.002 0.000 0.294 115 H C 2.179 177.663 175.328 0.260 0.000 1.048 115 H CA 1.353 57.543 56.048 0.238 0.000 1.353 115 H CB -0.055 29.927 29.762 0.366 0.000 1.414 115 H HN 0.412 nan 8.280 nan 0.000 0.536 116 I N 0.295 120.961 120.570 0.161 0.000 2.202 116 I HA -0.262 3.907 4.170 -0.002 0.000 0.242 116 I C 2.070 178.074 176.117 -0.189 0.000 1.091 116 I CA 1.031 62.204 61.300 -0.211 0.000 1.368 116 I CB -0.359 37.202 38.000 -0.732 0.000 1.058 116 I HN 0.033 nan 8.210 nan 0.000 0.410 117 F N 1.432 121.388 119.950 0.010 0.000 2.065 117 F HA -0.306 4.220 4.527 -0.002 0.000 0.298 117 F C 2.340 178.126 175.800 -0.024 0.000 1.112 117 F CA 2.159 60.180 58.000 0.035 0.000 1.212 117 F CB -0.873 38.129 39.000 0.003 0.000 0.975 117 F HN 0.153 nan 8.300 nan 0.000 0.476 118 D N -0.290 120.214 120.400 0.173 0.000 2.123 118 D HA -0.182 4.457 4.640 -0.002 0.000 0.196 118 D C 2.182 178.514 176.300 0.053 0.000 0.992 118 D CA 1.393 55.438 54.000 0.076 0.000 0.833 118 D CB -0.275 40.537 40.800 0.020 0.000 0.954 118 D HN 0.171 nan 8.370 nan 0.000 0.455 119 A N -0.169 122.667 122.820 0.027 0.000 1.908 119 A HA -0.171 4.148 4.320 -0.002 0.000 0.218 119 A C 2.323 179.834 177.584 -0.121 0.000 1.181 119 A CA 1.746 53.731 52.037 -0.087 0.000 0.627 119 A CB -0.483 18.267 19.000 -0.417 0.000 0.818 119 A HN 0.330 nan 8.150 nan 0.000 0.445 120 M N -1.380 118.168 119.600 -0.088 0.000 2.276 120 M HA -0.027 4.451 4.480 -0.002 0.000 0.262 120 M C 2.137 178.470 176.300 0.055 0.000 1.098 120 M CA 1.012 56.300 55.300 -0.020 0.000 1.167 120 M CB -0.352 32.270 32.600 0.037 0.000 1.337 120 M HN 0.210 nan 8.290 nan 0.000 0.446 121 V N 1.272 121.243 119.914 0.094 0.000 2.358 121 V HA -0.240 3.879 4.120 -0.002 0.000 0.246 121 V C 1.482 177.609 176.094 0.055 0.000 1.047 121 V CA 2.063 64.416 62.300 0.089 0.000 1.035 121 V CB -0.933 30.934 31.823 0.073 0.000 0.658 121 V HN 0.522 nan 8.190 nan 0.000 0.452 122 N N -0.711 118.015 118.700 0.044 0.000 2.436 122 N HA -0.079 4.660 4.740 -0.002 0.000 0.178 122 N C 1.763 177.294 175.510 0.034 0.000 1.026 122 N CA 0.329 53.402 53.050 0.039 0.000 0.880 122 N CB 0.027 38.536 38.487 0.036 0.000 1.061 122 N HN 0.273 nan 8.380 nan 0.000 0.434 123 Q N 1.222 121.039 119.800 0.028 0.000 2.392 123 Q HA 0.096 4.434 4.340 -0.002 0.000 0.203 123 Q C -0.443 175.562 176.000 0.009 0.000 0.917 123 Q CA 0.471 56.289 55.803 0.025 0.000 0.939 123 Q CB 0.313 29.074 28.738 0.039 0.000 1.063 123 Q HN -0.056 nan 8.270 nan 0.000 0.516 124 K N -0.355 120.048 120.400 0.004 0.000 3.088 124 K HA -0.218 4.100 4.320 -0.002 0.000 0.273 124 K C -0.649 175.936 176.600 -0.024 0.000 1.111 124 K CA 0.638 56.926 56.287 0.002 0.000 0.803 124 K CB -2.908 29.600 32.500 0.013 0.000 1.226 124 K HN 0.391 nan 8.250 nan 0.000 0.485 125 I N 1.387 121.916 120.570 -0.068 0.000 2.618 125 I HA -0.021 4.148 4.170 -0.002 0.000 0.284 125 I C 1.414 177.458 176.117 -0.121 0.000 1.146 125 I CA 0.171 61.401 61.300 -0.117 0.000 1.425 125 I CB 0.420 38.276 38.000 -0.240 0.000 1.383 125 I HN 0.013 nan 8.210 nan 0.000 0.562 126 K N 7.123 127.472 120.400 -0.085 0.000 2.480 126 K HA 0.171 4.490 4.320 -0.002 0.000 0.241 126 K C 0.885 177.431 176.600 -0.090 0.000 1.261 126 K CA -0.135 56.117 56.287 -0.059 0.000 1.193 126 K CB -0.019 32.465 32.500 -0.027 0.000 1.598 126 K HN 0.695 nan 8.250 nan 0.000 0.278 127 L N 1.776 122.909 121.223 -0.150 0.000 2.353 127 L HA -0.193 4.145 4.340 -0.002 0.000 0.220 127 L C 2.526 179.336 176.870 -0.100 0.000 1.133 127 L CA 0.746 55.467 54.840 -0.197 0.000 0.798 127 L CB -0.295 41.558 42.059 -0.343 0.000 0.922 127 L HN 0.616 nan 8.230 nan 0.000 0.445 128 Q N -0.074 119.706 119.800 -0.033 0.000 2.436 128 Q HA -0.133 4.206 4.340 -0.002 0.000 0.209 128 Q C 0.578 176.585 176.000 0.011 0.000 0.965 128 Q CA 0.686 56.493 55.803 0.007 0.000 0.910 128 Q CB -0.528 28.235 28.738 0.043 0.000 0.980 128 Q HN 0.322 nan 8.270 nan 0.000 0.491 129 N N 2.312 121.009 118.700 -0.005 0.000 2.406 129 N HA 0.129 4.868 4.740 -0.002 0.000 0.251 129 N C -2.103 173.410 175.510 0.006 0.000 1.069 129 N CA -2.053 51.001 53.050 0.007 0.000 0.947 129 N CB 1.664 40.152 38.487 0.002 0.000 1.111 129 N HN -0.163 nan 8.380 nan 0.000 0.497 130 P HA -0.135 nan 4.420 nan 0.000 0.215 130 P C 0.990 178.308 177.300 0.031 0.000 1.153 130 P CA 1.135 64.272 63.100 0.062 0.000 0.853 130 P CB 0.410 32.194 31.700 0.140 0.000 0.788 131 E N -0.383 119.839 120.200 0.037 0.000 2.058 131 E HA -0.158 4.190 4.350 -0.002 0.000 0.194 131 E C 1.834 178.449 176.600 0.024 0.000 0.997 131 E CA 1.247 57.666 56.400 0.032 0.000 0.801 131 E CB -0.382 29.336 29.700 0.030 0.000 0.746 131 E HN -0.076 nan 8.360 nan 0.000 0.450 132 V N 1.205 121.128 119.914 0.016 0.000 2.295 132 V HA -0.257 3.862 4.120 -0.002 0.000 0.246 132 V C 2.428 178.541 176.094 0.033 0.000 1.049 132 V CA 1.622 63.934 62.300 0.020 0.000 1.024 132 V CB -0.588 31.231 31.823 -0.007 0.000 0.648 132 V HN 0.357 nan 8.190 nan 0.000 0.447 133 L N 0.378 121.586 121.223 -0.026 0.000 1.989 133 L HA -0.214 4.125 4.340 -0.002 0.000 0.211 133 L C 2.393 179.265 176.870 0.004 0.000 1.071 133 L CA 2.098 56.907 54.840 -0.052 0.000 0.749 133 L CB -0.841 41.091 42.059 -0.213 0.000 0.890 133 L HN 0.209 nan 8.230 nan 0.000 0.431 134 K N -0.518 119.848 120.400 -0.056 0.000 2.063 134 K HA -0.251 4.067 4.320 -0.002 0.000 0.208 134 K C 2.247 178.855 176.600 0.014 0.000 1.048 134 K CA 1.992 58.257 56.287 -0.036 0.000 0.928 134 K CB -0.235 32.269 32.500 0.006 0.000 0.713 134 K HN 0.351 nan 8.250 nan 0.000 0.442 135 K N -0.118 120.308 120.400 0.044 0.000 2.103 135 K HA -0.188 4.131 4.320 -0.002 0.000 0.204 135 K C 1.960 178.599 176.600 0.066 0.000 1.052 135 K CA 1.228 57.541 56.287 0.043 0.000 0.945 135 K CB -0.175 32.355 32.500 0.050 0.000 0.722 135 K HN 0.233 nan 8.250 nan 0.000 0.443 136 W N 1.598 122.858 121.300 -0.066 0.000 2.355 136 W HA -0.167 4.492 4.660 -0.002 0.000 0.309 136 W C 1.477 177.946 176.519 -0.083 0.000 1.206 136 W CA 1.376 58.685 57.345 -0.061 0.000 1.284 136 W CB -0.285 29.145 29.460 -0.050 0.000 1.145 136 W HN 0.002 nan 8.180 nan 0.000 0.502 137 L N 0.451 121.703 121.223 0.048 0.000 2.079 137 L HA -0.168 4.171 4.340 -0.002 0.000 0.210 137 L C 2.585 179.273 176.870 -0.304 0.000 1.081 137 L CA 1.586 56.325 54.840 -0.169 0.000 0.752 137 L CB -1.435 40.623 42.059 -0.002 0.000 0.896 137 L HN 0.268 nan 8.230 nan 0.000 0.433 138 G N -0.758 107.927 108.800 -0.190 0.000 2.471 138 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.219 138 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.219 138 G C 1.268 176.022 174.900 -0.243 0.000 1.125 138 G CA 0.332 45.324 45.100 -0.181 0.000 0.775 138 G HN 0.461 nan 8.290 nan 0.000 0.548 139 E N -0.188 119.821 120.200 -0.318 0.000 2.474 139 E HA 0.086 4.435 4.350 -0.002 0.000 0.195 139 E C 0.228 176.557 176.600 -0.452 0.000 1.039 139 E CA -0.229 55.978 56.400 -0.322 0.000 0.881 139 E CB 0.312 29.856 29.700 -0.260 0.000 0.970 139 E HN 0.237 nan 8.360 nan 0.000 0.486 140 Q N 0.588 119.998 119.800 -0.649 0.000 2.288 140 Q HA 0.043 4.382 4.340 -0.002 0.000 0.258 140 Q C 0.807 176.416 176.000 -0.652 0.000 0.957 140 Q CA 0.350 55.657 55.803 -0.825 0.000 0.919 140 Q CB 1.622 29.521 28.738 -1.398 0.000 1.185 140 Q HN 0.102 nan 8.270 nan 0.000 0.408 141 T N -0.569 113.699 114.554 -0.477 0.000 3.038 141 T HA 0.113 4.462 4.350 -0.002 0.000 0.244 141 T C 1.545 176.064 174.700 -0.301 0.000 1.016 141 T CA 0.836 62.738 62.100 -0.330 0.000 1.098 141 T CB 0.230 68.977 68.868 -0.202 0.000 0.954 141 T HN 0.497 nan 8.240 nan 0.000 0.469 142 A N 1.122 123.749 122.820 -0.322 0.000 1.940 142 A HA 0.271 4.590 4.320 -0.002 0.000 0.219 142 A C 0.811 178.314 177.584 -0.135 0.000 1.176 142 A CA 1.272 53.150 52.037 -0.265 0.000 0.631 142 A CB -0.764 17.867 19.000 -0.615 0.000 0.814 142 A HN 0.813 nan 8.150 nan 0.000 0.446 143 F N -3.497 116.273 119.950 -0.300 0.000 2.664 143 F HA 0.663 5.188 4.527 -0.003 0.000 0.329 143 F C -0.536 175.164 175.800 -0.167 0.000 1.090 143 F CA -2.079 55.803 58.000 -0.196 0.000 0.978 143 F CB 0.419 39.317 39.000 -0.170 0.000 1.378 143 F HN -0.175 nan 8.300 nan 0.000 0.495 144 D N 1.007 121.390 120.400 -0.028 0.000 2.545 144 D HA 0.187 4.826 4.640 -0.002 0.000 0.227 144 D C 1.491 177.670 176.300 -0.202 0.000 1.150 144 D CA 0.472 54.397 54.000 -0.126 0.000 1.046 144 D CB 0.461 41.257 40.800 -0.008 0.000 1.098 144 D HN 0.838 nan 8.370 nan 0.000 0.502 145 G N 2.373 110.827 108.800 -0.577 0.000 2.469 145 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.220 145 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.220 145 G C 1.592 176.374 174.900 -0.197 0.000 1.136 145 G CA 0.590 45.368 45.100 -0.535 0.000 0.759 145 G HN 0.387 nan 8.290 nan 0.000 0.562 146 K N -0.051 120.247 120.400 -0.169 0.000 2.103 146 K HA 0.056 4.374 4.320 -0.002 0.000 0.204 146 K C 2.413 178.998 176.600 -0.026 0.000 1.052 146 K CA 0.974 57.209 56.287 -0.087 0.000 0.945 146 K CB -0.080 32.367 32.500 -0.089 0.000 0.722 146 K HN 0.217 nan 8.250 nan 0.000 0.443 147 K N 0.827 121.218 120.400 -0.015 0.000 2.097 147 K HA -0.113 4.205 4.320 -0.002 0.000 0.206 147 K C 1.858 178.495 176.600 0.062 0.000 1.049 147 K CA 1.032 57.332 56.287 0.023 0.000 0.933 147 K CB 0.136 32.652 32.500 0.026 0.000 0.717 147 K HN -0.074 nan 8.250 nan 0.000 0.442 148 V N 1.476 121.446 119.914 0.093 0.000 2.358 148 V HA -0.230 3.889 4.120 -0.002 0.000 0.246 148 V C 2.212 178.393 176.094 0.144 0.000 1.047 148 V CA 1.366 63.751 62.300 0.143 0.000 1.035 148 V CB -0.432 31.531 31.823 0.233 0.000 0.658 148 V HN 0.354 nan 8.190 nan 0.000 0.452 149 L N 1.136 122.418 121.223 0.099 0.000 2.079 149 L HA -0.147 4.192 4.340 -0.002 0.000 0.210 149 L C 2.391 179.353 176.870 0.152 0.000 1.081 149 L CA 2.410 57.316 54.840 0.109 0.000 0.752 149 L CB -0.954 41.126 42.059 0.035 0.000 0.896 149 L HN 0.230 nan 8.230 nan 0.000 0.433 150 A N -0.591 122.286 122.820 0.095 0.000 1.898 150 A HA -0.041 4.278 4.320 -0.002 0.000 0.216 150 A C 2.459 180.094 177.584 0.085 0.000 1.181 150 A CA 1.698 53.780 52.037 0.076 0.000 0.620 150 A CB -1.151 17.875 19.000 0.043 0.000 0.819 150 A HN 0.569 nan 8.150 nan 0.000 0.442 151 A N -1.580 121.298 122.820 0.097 0.000 1.933 151 A HA -0.120 4.199 4.320 -0.002 0.000 0.218 151 A C 2.125 179.770 177.584 0.102 0.000 1.175 151 A CA 1.634 53.722 52.037 0.086 0.000 0.628 151 A CB -0.815 18.239 19.000 0.090 0.000 0.814 151 A HN 0.738 nan 8.150 nan 0.000 0.444 152 Y N 0.784 121.104 120.300 0.033 0.000 2.224 152 Y HA -0.178 4.370 4.550 -0.002 0.000 0.289 152 Y C 2.113 178.026 175.900 0.022 0.000 1.146 152 Y CA 2.222 60.340 58.100 0.031 0.000 1.182 152 Y CB -0.111 38.373 38.460 0.041 0.000 0.983 152 Y HN 0.470 nan 8.280 nan 0.000 0.524 153 E N -0.075 120.166 120.200 0.069 0.000 2.299 153 E HA -0.023 4.326 4.350 -0.002 0.000 0.193 153 E C 0.907 177.473 176.600 -0.057 0.000 0.998 153 E CA 0.499 56.894 56.400 -0.009 0.000 0.851 153 E CB -0.078 29.670 29.700 0.080 0.000 0.795 153 E HN 0.395 nan 8.360 nan 0.000 0.492 154 S N 1.159 116.837 115.700 -0.036 0.000 2.572 154 S HA 0.067 4.536 4.470 -0.002 0.000 0.279 154 S C -1.967 172.591 174.600 -0.069 0.000 1.341 154 S CA -1.268 56.910 58.200 -0.037 0.000 1.043 154 S CB 1.139 64.332 63.200 -0.012 0.000 0.887 154 S HN -0.211 nan 8.310 nan 0.000 0.516 155 P HA -0.068 nan 4.420 nan 0.000 0.220 155 P C 1.322 178.590 177.300 -0.052 0.000 1.148 155 P CA 0.989 64.053 63.100 -0.060 0.000 0.803 155 P CB 0.015 31.692 31.700 -0.038 0.000 0.782 156 E N 0.481 120.661 120.200 -0.034 0.000 2.160 156 E HA -0.190 4.159 4.350 -0.002 0.000 0.195 156 E C 1.828 178.414 176.600 -0.024 0.000 0.991 156 E CA 1.676 58.064 56.400 -0.020 0.000 0.810 156 E CB -0.207 29.488 29.700 -0.007 0.000 0.742 156 E HN 0.280 nan 8.360 nan 0.000 0.466 157 S N 0.101 115.776 115.700 -0.041 0.000 2.383 157 S HA -0.236 4.233 4.470 -0.002 0.000 0.227 157 S C 2.044 176.608 174.600 -0.060 0.000 1.026 157 S CA 1.259 59.435 58.200 -0.040 0.000 0.981 157 S CB -0.227 62.942 63.200 -0.053 0.000 0.818 157 S HN 0.208 nan 8.310 nan 0.000 0.472 158 Q N 1.829 121.573 119.800 -0.094 0.000 2.172 158 Q HA 0.273 4.611 4.340 -0.002 0.000 0.200 158 Q C 2.109 178.085 176.000 -0.040 0.000 0.964 158 Q CA 1.381 57.135 55.803 -0.082 0.000 0.855 158 Q CB -0.852 27.824 28.738 -0.103 0.000 0.918 158 Q HN 0.637 nan 8.270 nan 0.000 0.444 159 A N 0.541 123.343 122.820 -0.030 0.000 1.902 159 A HA -0.209 4.109 4.320 -0.002 0.000 0.217 159 A C 2.086 179.671 177.584 0.001 0.000 1.181 159 A CA 1.630 53.660 52.037 -0.011 0.000 0.623 159 A CB -0.461 18.534 19.000 -0.007 0.000 0.818 159 A HN 0.402 nan 8.150 nan 0.000 0.443 160 R N -0.627 119.875 120.500 0.002 0.000 2.092 160 R HA -0.030 4.309 4.340 -0.002 0.000 0.231 160 R C 2.464 178.775 176.300 0.017 0.000 1.119 160 R CA 1.149 57.259 56.100 0.016 0.000 0.970 160 R CB -0.436 29.877 30.300 0.020 0.000 0.864 160 R HN 0.513 nan 8.270 nan 0.000 0.440 161 A N 1.335 124.156 122.820 0.002 0.000 1.933 161 A HA -0.185 4.134 4.320 -0.002 0.000 0.218 161 A C 1.471 179.060 177.584 0.007 0.000 1.175 161 A CA 1.716 53.750 52.037 -0.004 0.000 0.628 161 A CB -0.340 18.645 19.000 -0.025 0.000 0.814 161 A HN 0.150 nan 8.150 nan 0.000 0.444 162 D N -0.362 120.042 120.400 0.007 0.000 2.117 162 D HA -0.148 4.491 4.640 -0.002 0.000 0.197 162 D C 1.928 178.249 176.300 0.035 0.000 0.987 162 D CA 1.670 55.680 54.000 0.016 0.000 0.829 162 D CB -0.157 40.649 40.800 0.010 0.000 0.961 162 D HN 0.415 nan 8.370 nan 0.000 0.460 163 K N 0.453 120.878 120.400 0.041 0.000 2.097 163 K HA -0.011 4.308 4.320 -0.002 0.000 0.205 163 K C 2.044 178.699 176.600 0.093 0.000 1.050 163 K CA 0.899 57.225 56.287 0.065 0.000 0.938 163 K CB -0.309 32.227 32.500 0.060 0.000 0.718 163 K HN 0.097 nan 8.250 nan 0.000 0.442 164 M N 0.214 119.861 119.600 0.078 0.000 2.117 164 M HA -0.202 4.277 4.480 -0.002 0.000 0.262 164 M C 2.447 178.813 176.300 0.110 0.000 1.065 164 M CA 1.947 57.309 55.300 0.103 0.000 1.114 164 M CB -0.292 32.341 32.600 0.055 0.000 1.361 164 M HN 0.326 nan 8.290 nan 0.000 0.408 165 Q N 0.494 120.335 119.800 0.069 0.000 2.119 165 Q HA -0.214 4.125 4.340 -0.002 0.000 0.201 165 Q C 2.016 178.064 176.000 0.079 0.000 0.972 165 Q CA 1.358 57.198 55.803 0.062 0.000 0.847 165 Q CB -0.058 28.706 28.738 0.043 0.000 0.903 165 Q HN 0.437 nan 8.270 nan 0.000 0.433 166 E N 0.479 120.728 120.200 0.082 0.000 2.072 166 E HA -0.183 4.166 4.350 -0.002 0.000 0.191 166 E C 2.078 178.753 176.600 0.125 0.000 0.985 166 E CA 0.981 57.427 56.400 0.077 0.000 0.801 166 E CB -0.127 29.613 29.700 0.067 0.000 0.750 166 E HN 0.481 nan 8.360 nan 0.000 0.452 167 L N 0.452 121.808 121.223 0.221 0.000 2.017 167 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 167 L C 2.734 179.790 176.870 0.310 0.000 1.073 167 L CA 1.738 56.824 54.840 0.410 0.000 0.745 167 L CB -0.786 41.569 42.059 0.495 0.000 0.894 167 L HN 0.135 nan 8.230 nan 0.000 0.432 168 T N -0.570 114.082 114.554 0.163 0.000 2.665 168 T HA -0.225 4.124 4.350 -0.002 0.000 0.268 168 T C 1.745 176.490 174.700 0.076 0.000 1.035 168 T CA 1.737 63.861 62.100 0.040 0.000 1.151 168 T CB -0.187 68.710 68.868 0.048 0.000 0.862 168 T HN 0.430 nan 8.240 nan 0.000 0.438 169 E N 0.310 120.555 120.200 0.075 0.000 2.033 169 E HA -0.056 4.293 4.350 -0.002 0.000 0.189 169 E C 2.589 179.167 176.600 -0.037 0.000 0.979 169 E CA 1.220 57.643 56.400 0.038 0.000 0.802 169 E CB -0.255 29.465 29.700 0.033 0.000 0.763 169 E HN 0.311 nan 8.360 nan 0.000 0.449 170 T N 0.681 115.168 114.554 -0.111 0.000 2.720 170 T HA -0.138 4.211 4.350 -0.002 0.000 0.268 170 T C 1.071 175.490 174.700 -0.469 0.000 1.037 170 T CA 1.211 63.098 62.100 -0.355 0.000 1.144 170 T CB -0.197 68.323 68.868 -0.581 0.000 0.864 170 T HN 0.080 nan 8.240 nan 0.000 0.444 171 F N 0.852 120.795 119.950 -0.011 0.000 2.664 171 F HA 0.318 4.844 4.527 -0.002 0.000 0.303 171 F C 0.885 176.650 175.800 -0.059 0.000 1.092 171 F CA -0.539 57.443 58.000 -0.030 0.000 1.305 171 F CB -0.470 38.514 39.000 -0.028 0.000 1.054 171 F HN 0.036 nan 8.300 nan 0.000 0.565 172 Q N 0.817 120.652 119.800 0.059 0.000 2.463 172 Q HA -0.185 4.153 4.340 -0.002 0.000 0.299 172 Q C -0.606 175.417 176.000 0.038 0.000 1.353 172 Q CA 0.033 55.860 55.803 0.040 0.000 0.828 172 Q CB -1.596 27.157 28.738 0.025 0.000 1.157 172 Q HN 0.224 nan 8.270 nan 0.000 0.436 173 I N 2.110 122.683 120.570 0.004 0.000 2.372 173 I HA -0.016 4.153 4.170 -0.002 0.000 0.298 173 I C 1.263 177.539 176.117 0.265 0.000 1.137 173 I CA 0.494 61.781 61.300 -0.023 0.000 1.314 173 I CB -0.051 37.697 38.000 -0.419 0.000 1.444 173 I HN 0.300 nan 8.210 nan 0.000 0.541 174 D N 3.242 123.730 120.400 0.147 0.000 2.369 174 D HA 0.153 4.792 4.640 -0.002 0.000 0.211 174 D C 0.659 176.913 176.300 -0.077 0.000 1.077 174 D CA 0.023 53.997 54.000 -0.044 0.000 0.842 174 D CB 0.799 41.507 40.800 -0.154 0.000 0.947 174 D HN 0.442 nan 8.370 nan 0.000 0.509 175 G N -0.530 108.423 108.800 0.255 0.000 2.619 175 G HA2 0.593 4.552 3.960 -0.002 0.000 0.296 175 G HA3 0.593 4.552 3.960 -0.002 0.000 0.296 175 G C -1.073 174.122 174.900 0.493 0.000 1.334 175 G CA -0.645 44.648 45.100 0.321 0.000 0.934 175 G HN 0.181 nan 8.290 nan 0.000 0.476 176 T N -0.614 114.235 114.554 0.492 0.000 2.912 176 T HA 0.766 5.115 4.350 -0.002 0.000 0.299 176 T C -3.064 171.819 174.700 0.304 0.000 1.052 176 T CA -1.662 60.649 62.100 0.352 0.000 0.996 176 T CB 2.409 71.436 68.868 0.265 0.000 1.070 176 T HN 0.372 nan 8.240 nan 0.000 0.465 177 P HA 0.511 nan 4.420 nan 0.000 0.277 177 P C -0.734 176.699 177.300 0.221 0.000 1.240 177 P CA -0.374 62.810 63.100 0.141 0.000 0.798 177 P CB 0.668 32.324 31.700 -0.072 0.000 0.979 178 T N 1.028 115.743 114.554 0.269 0.000 2.847 178 T HA 0.362 4.711 4.350 -0.002 0.000 0.291 178 T C -0.560 174.351 174.700 0.353 0.000 0.998 178 T CA -0.376 61.919 62.100 0.325 0.000 0.967 178 T CB 0.640 69.695 68.868 0.313 0.000 0.954 178 T HN 0.028 nan 8.240 nan 0.000 0.441 179 V N 5.489 125.624 119.914 0.369 0.000 2.398 179 V HA 0.530 4.649 4.120 -0.002 0.000 0.286 179 V C -0.362 175.885 176.094 0.255 0.000 1.026 179 V CA -0.891 61.600 62.300 0.317 0.000 0.868 179 V CB 1.271 33.358 31.823 0.439 0.000 0.982 179 V HN 0.695 nan 8.190 nan 0.000 0.443 180 I N 5.279 125.953 120.570 0.173 0.000 2.474 180 I HA 0.538 4.707 4.170 -0.002 0.000 0.294 180 I C -0.173 175.967 176.117 0.038 0.000 1.005 180 I CA -0.777 60.593 61.300 0.117 0.000 1.113 180 I CB 1.908 39.967 38.000 0.099 0.000 1.289 180 I HN 0.247 nan 8.210 nan 0.000 0.436 181 V N 3.663 123.602 119.914 0.043 0.000 2.495 181 V HA 0.613 4.732 4.120 -0.002 0.000 0.298 181 V C 0.896 176.974 176.094 -0.026 0.000 1.031 181 V CA -0.285 62.013 62.300 -0.004 0.000 0.871 181 V CB 1.269 33.107 31.823 0.026 0.000 0.988 181 V HN 1.066 nan 8.190 nan 0.000 0.432 182 G N 3.395 112.141 108.800 -0.090 0.000 2.203 182 G HA2 -0.039 3.919 3.960 -0.002 0.000 0.263 182 G HA3 -0.039 3.919 3.960 -0.002 0.000 0.263 182 G C 1.230 176.045 174.900 -0.142 0.000 1.012 182 G CA 0.795 45.836 45.100 -0.098 0.000 0.749 182 G HN 2.337 nan 8.290 nan 0.000 0.512 183 G N -1.120 107.593 108.800 -0.145 0.000 2.189 183 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.267 183 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.267 183 G C 0.975 175.752 174.900 -0.205 0.000 0.975 183 G CA 1.677 46.679 45.100 -0.163 0.000 0.644 183 G HN 1.009 nan 8.290 nan 0.000 0.537 184 K N -1.678 118.532 120.400 -0.316 0.000 2.474 184 K HA 0.297 4.616 4.320 -0.002 0.000 0.202 184 K C -0.329 175.942 176.600 -0.550 0.000 1.248 184 K CA 0.214 56.168 56.287 -0.555 0.000 0.946 184 K CB 0.880 32.790 32.500 -0.983 0.000 1.102 184 K HN 0.324 nan 8.250 nan 0.000 0.541 185 Y N 1.643 121.961 120.300 0.029 0.000 2.331 185 Y HA 0.325 4.874 4.550 -0.002 0.000 0.334 185 Y C -0.396 175.563 175.900 0.099 0.000 0.960 185 Y CA -1.489 56.657 58.100 0.076 0.000 1.130 185 Y CB 1.305 39.731 38.460 -0.057 0.000 1.164 185 Y HN -0.247 nan 8.280 nan 0.000 0.458 186 K N 2.966 123.549 120.400 0.306 0.000 2.258 186 K HA 0.520 4.839 4.320 -0.002 0.000 0.284 186 K C -0.963 175.778 176.600 0.235 0.000 1.051 186 K CA -0.414 56.017 56.287 0.240 0.000 0.923 186 K CB 0.683 33.307 32.500 0.207 0.000 1.046 186 K HN 0.549 nan 8.250 nan 0.000 0.474 187 V N 4.681 124.701 119.914 0.177 0.000 2.555 187 V HA 0.061 4.180 4.120 -0.002 0.000 0.286 187 V C 0.013 176.128 176.094 0.036 0.000 1.044 187 V CA -0.218 62.094 62.300 0.020 0.000 1.026 187 V CB 1.135 32.838 31.823 -0.200 0.000 0.981 187 V HN 0.761 nan 8.190 nan 0.000 0.480 188 E N 4.419 124.606 120.200 -0.022 0.000 2.081 188 E HA 0.320 4.669 4.350 -0.002 0.000 0.281 188 E C -0.868 175.701 176.600 -0.053 0.000 0.986 188 E CA -0.258 56.163 56.400 0.035 0.000 0.796 188 E CB 1.077 30.794 29.700 0.028 0.000 1.085 188 E HN 0.470 nan 8.360 nan 0.000 0.398 189 F N 1.675 121.656 119.950 0.051 0.000 2.413 189 F HA 0.191 4.716 4.527 -0.002 0.000 0.359 189 F C 1.368 177.094 175.800 -0.124 0.000 1.122 189 F CA -0.265 57.732 58.000 -0.006 0.000 1.160 189 F CB 1.034 40.067 39.000 0.056 0.000 1.146 189 F HN 0.551 nan 8.300 nan 0.000 0.514 190 A N 3.161 125.978 122.820 -0.004 0.000 1.821 190 A HA -0.043 4.276 4.320 -0.002 0.000 0.215 190 A C 0.632 178.109 177.584 -0.179 0.000 1.214 190 A CA 1.401 53.391 52.037 -0.078 0.000 0.608 190 A CB -0.336 18.621 19.000 -0.071 0.000 0.862 190 A HN 0.671 nan 8.150 nan 0.000 0.448 191 D N -3.666 116.645 120.400 -0.148 0.000 2.547 191 D HA 0.227 4.866 4.640 -0.002 0.000 0.231 191 D C 0.185 176.466 176.300 -0.031 0.000 1.099 191 D CA -0.781 53.038 54.000 -0.301 0.000 0.901 191 D CB 0.374 41.041 40.800 -0.222 0.000 1.478 191 D HN 0.446 nan 8.370 nan 0.000 0.471 192 W N 0.498 121.861 121.300 0.103 0.000 2.331 192 W HA -0.140 4.519 4.660 -0.001 0.000 0.291 192 W C 1.896 178.499 176.519 0.140 0.000 1.214 192 W CA 0.453 57.882 57.345 0.139 0.000 1.228 192 W CB -0.141 29.302 29.460 -0.028 0.000 1.135 192 W HN 0.454 nan 8.180 nan 0.000 0.537 193 E N 0.349 120.689 120.200 0.233 0.000 2.046 193 E HA -0.168 4.181 4.350 -0.002 0.000 0.190 193 E C 2.349 178.984 176.600 0.059 0.000 0.982 193 E CA 1.976 58.446 56.400 0.116 0.000 0.800 193 E CB -0.663 29.077 29.700 0.066 0.000 0.756 193 E HN 0.140 nan 8.360 nan 0.000 0.449 194 S N -0.559 115.164 115.700 0.039 0.000 2.515 194 S HA 0.008 4.477 4.470 -0.002 0.000 0.231 194 S C 2.038 176.610 174.600 -0.046 0.000 0.987 194 S CA 0.699 58.893 58.200 -0.010 0.000 0.936 194 S CB -0.189 62.994 63.200 -0.028 0.000 0.766 194 S HN 0.273 nan 8.310 nan 0.000 0.528 195 G N 1.756 110.557 108.800 0.001 0.000 2.408 195 G HA2 -0.009 3.949 3.960 -0.002 0.000 0.215 195 G HA3 -0.009 3.949 3.960 -0.002 0.000 0.215 195 G C 1.451 176.254 174.900 -0.160 0.000 1.156 195 G CA 0.635 45.589 45.100 -0.243 0.000 0.793 195 G HN 0.384 nan 8.290 nan 0.000 0.535 196 M N 1.169 120.743 119.600 -0.044 0.000 2.202 196 M HA -0.059 4.420 4.480 -0.002 0.000 0.262 196 M C 2.041 178.228 176.300 -0.189 0.000 1.063 196 M CA 0.858 56.016 55.300 -0.238 0.000 1.097 196 M CB -1.443 30.878 32.600 -0.466 0.000 1.382 196 M HN 0.358 nan 8.290 nan 0.000 0.413 197 N N -0.457 118.180 118.700 -0.105 0.000 2.142 197 N HA -0.114 4.625 4.740 -0.002 0.000 0.186 197 N C 1.490 176.965 175.510 -0.059 0.000 1.023 197 N CA 1.714 54.733 53.050 -0.052 0.000 0.852 197 N CB -0.150 38.313 38.487 -0.039 0.000 0.998 197 N HN 0.356 nan 8.380 nan 0.000 0.424 198 T N 1.475 115.968 114.554 -0.102 0.000 2.788 198 T HA -0.043 4.306 4.350 -0.002 0.000 0.268 198 T C 1.980 176.617 174.700 -0.105 0.000 1.044 198 T CA 0.686 62.716 62.100 -0.116 0.000 1.139 198 T CB -0.189 68.579 68.868 -0.167 0.000 0.867 198 T HN 0.190 nan 8.240 nan 0.000 0.454 199 I N 1.441 121.962 120.570 -0.081 0.000 2.163 199 I HA -0.207 3.962 4.170 -0.002 0.000 0.243 199 I C 2.309 178.438 176.117 0.019 0.000 1.085 199 I CA 1.328 62.623 61.300 -0.007 0.000 1.347 199 I CB -0.347 37.706 38.000 0.089 0.000 1.044 199 I HN 0.157 nan 8.210 nan 0.000 0.408 200 D N 0.703 121.141 120.400 0.063 0.000 2.117 200 D HA -0.125 4.514 4.640 -0.002 0.000 0.198 200 D C 2.359 178.655 176.300 -0.007 0.000 0.982 200 D CA 1.155 55.201 54.000 0.076 0.000 0.828 200 D CB -0.284 40.592 40.800 0.127 0.000 0.967 200 D HN 0.288 nan 8.370 nan 0.000 0.464 201 L N 0.311 121.510 121.223 -0.040 0.000 2.017 201 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 201 L C 2.597 179.384 176.870 -0.139 0.000 1.073 201 L CA 0.746 55.537 54.840 -0.082 0.000 0.745 201 L CB -0.371 41.633 42.059 -0.091 0.000 0.894 201 L HN 0.042 nan 8.230 nan 0.000 0.432 202 L N -0.548 120.570 121.223 -0.175 0.000 2.083 202 L HA -0.204 4.135 4.340 -0.002 0.000 0.209 202 L C 2.856 179.650 176.870 -0.128 0.000 1.083 202 L CA 1.095 55.791 54.840 -0.240 0.000 0.752 202 L CB -0.703 41.224 42.059 -0.219 0.000 0.899 202 L HN 0.257 nan 8.230 nan 0.000 0.433 203 A N -0.257 122.510 122.820 -0.088 0.000 1.933 203 A HA -0.231 4.088 4.320 -0.002 0.000 0.218 203 A C 1.935 179.481 177.584 -0.065 0.000 1.175 203 A CA 1.964 53.953 52.037 -0.080 0.000 0.628 203 A CB -0.438 18.500 19.000 -0.103 0.000 0.814 203 A HN 0.355 nan 8.150 nan 0.000 0.444 204 D N -0.616 119.746 120.400 -0.064 0.000 2.149 204 D HA -0.117 4.521 4.640 -0.002 0.000 0.201 204 D C 1.899 178.165 176.300 -0.057 0.000 0.972 204 D CA 1.383 55.352 54.000 -0.051 0.000 0.835 204 D CB -0.227 40.546 40.800 -0.045 0.000 0.966 204 D HN 0.590 nan 8.370 nan 0.000 0.476 205 K N 0.847 121.191 120.400 -0.094 0.000 2.063 205 K HA -0.117 4.202 4.320 -0.002 0.000 0.208 205 K C 1.922 178.503 176.600 -0.032 0.000 1.048 205 K CA 0.906 57.128 56.287 -0.108 0.000 0.928 205 K CB 0.070 32.417 32.500 -0.255 0.000 0.713 205 K HN -0.076 nan 8.250 nan 0.000 0.442 206 V N 1.036 120.950 119.914 0.001 0.000 2.453 206 V HA -0.145 3.974 4.120 -0.002 0.000 0.247 206 V C 2.365 178.467 176.094 0.014 0.000 1.048 206 V CA 1.513 63.845 62.300 0.054 0.000 1.049 206 V CB -0.448 31.408 31.823 0.056 0.000 0.672 206 V HN 0.325 nan 8.190 nan 0.000 0.457 207 R N -0.192 120.302 120.500 -0.009 0.000 2.081 207 R HA -0.127 4.211 4.340 -0.002 0.000 0.235 207 R C 2.369 178.667 176.300 -0.004 0.000 1.131 207 R CA 1.346 57.439 56.100 -0.011 0.000 0.960 207 R CB -0.254 30.035 30.300 -0.020 0.000 0.856 207 R HN 0.501 nan 8.270 nan 0.000 0.436 208 E N 0.690 120.886 120.200 -0.007 0.000 2.160 208 E HA -0.215 4.134 4.350 -0.002 0.000 0.195 208 E C 1.789 178.393 176.600 0.007 0.000 0.991 208 E CA 1.302 57.700 56.400 -0.004 0.000 0.810 208 E CB 0.010 29.703 29.700 -0.011 0.000 0.742 208 E HN 0.500 nan 8.360 nan 0.000 0.466 209 E N 0.717 120.927 120.200 0.017 0.000 2.046 209 E HA -0.152 4.196 4.350 -0.002 0.000 0.190 209 E C 2.187 178.798 176.600 0.020 0.000 0.982 209 E CA 0.572 56.989 56.400 0.028 0.000 0.800 209 E CB -0.113 29.619 29.700 0.054 0.000 0.756 209 E HN 0.274 nan 8.360 nan 0.000 0.449 210 Q N 0.931 120.740 119.800 0.015 0.000 2.197 210 Q HA -0.135 4.204 4.340 -0.002 0.000 0.207 210 Q C 0.598 176.603 176.000 0.009 0.000 0.984 210 Q CA 0.999 56.808 55.803 0.010 0.000 0.869 210 Q CB -0.077 28.665 28.738 0.006 0.000 0.906 210 Q HN 0.038 nan 8.270 nan 0.000 0.426 211 K N 0.544 120.949 120.400 0.007 0.000 2.715 211 K HA 0.322 4.641 4.320 -0.002 0.000 0.248 211 K C -0.776 175.829 176.600 0.008 0.000 1.276 211 K CA -0.125 56.166 56.287 0.006 0.000 1.209 211 K CB 0.200 32.702 32.500 0.004 0.000 1.509 211 K HN 0.147 nan 8.250 nan 0.000 0.261 212 A N 0.000 122.826 122.820 0.009 0.000 2.254 212 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 212 A CA 0.000 52.043 52.037 0.011 0.000 0.836 212 A CB 0.000 19.007 19.000 0.012 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486