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 1rgp_1_A DATA FIRST_RESID 36 DATA SEQUENCE PRPPLPNQQF GVSLQHLQEK NPEQEPIPIV LRETVAYLQA HALTTEGIFR DATA SEQUENCE RSANTQVVRE VQQKYNMGLP VDFDQYNELH LPAVILKTFL RELPEPLLTF DATA SEQUENCE DLYPHVVGFL NIDESQRVPA TLQVLQTLPE ENYQVLRFLT AFLVQISAHS DATA SEQUENCE DQNKMTNTNL AVVFGPNLLW XXXXXXXXXX INPINTFTKF LLDHQGELF 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 36 P HA 0.000 nan 4.420 nan 0.000 0.216 36 P C 0.000 177.304 177.300 0.007 0.000 1.155 36 P CA 0.000 63.103 63.100 0.005 0.000 0.800 36 P CB 0.000 31.704 31.700 0.006 0.000 0.726 37 R N 1.605 122.107 120.500 0.004 0.000 3.853 37 R HA 0.155 4.495 4.340 -0.001 0.000 0.169 37 R C -1.685 174.628 176.300 0.020 0.000 1.823 37 R CA -0.765 55.341 56.100 0.009 0.000 1.283 37 R CB -0.925 29.376 30.300 0.002 0.000 1.323 37 R HN 0.125 nan 8.270 nan 0.000 0.741 38 P HA -0.010 nan 4.420 nan 0.000 0.271 38 P C -2.370 174.953 177.300 0.039 0.000 1.212 38 P CA -0.873 62.243 63.100 0.026 0.000 0.788 38 P CB -0.248 31.466 31.700 0.023 0.000 0.865 39 P HA 0.169 nan 4.420 nan 0.000 0.271 39 P C -0.346 176.990 177.300 0.060 0.000 1.216 39 P CA 0.439 63.573 63.100 0.057 0.000 0.771 39 P CB 0.374 32.099 31.700 0.043 0.000 0.864 40 L N 5.198 126.469 121.223 0.079 0.000 2.365 40 L HA 0.404 4.743 4.340 -0.001 0.000 0.267 40 L C -1.003 175.918 176.870 0.084 0.000 1.033 40 L CA -2.314 52.571 54.840 0.075 0.000 0.802 40 L CB 0.961 43.068 42.059 0.080 0.000 1.267 40 L HN 0.160 nan 8.230 nan 0.000 0.457 41 P HA -0.137 nan 4.420 nan 0.000 0.216 41 P C 0.394 177.747 177.300 0.088 0.000 1.150 41 P CA 1.426 64.572 63.100 0.076 0.000 0.843 41 P CB 0.108 31.842 31.700 0.057 0.000 0.787 42 N N -0.587 118.168 118.700 0.091 0.000 2.320 42 N HA 0.040 4.780 4.740 -0.001 0.000 0.237 42 N C 0.313 175.904 175.510 0.134 0.000 1.129 42 N CA -0.170 52.939 53.050 0.098 0.000 0.854 42 N CB -0.047 38.493 38.487 0.089 0.000 1.083 42 N HN 0.140 nan 8.380 nan 0.000 0.504 43 Q N 1.225 121.111 119.800 0.143 0.000 2.549 43 Q HA -0.140 4.199 4.340 -0.001 0.000 0.347 43 Q C 0.868 176.976 176.000 0.180 0.000 1.081 43 Q CA 1.008 56.915 55.803 0.173 0.000 1.093 43 Q CB 0.552 29.381 28.738 0.151 0.000 1.067 43 Q HN 0.131 nan 8.270 nan 0.000 0.398 44 Q N 2.831 122.767 119.800 0.227 0.000 2.431 44 Q HA 0.203 4.542 4.340 -0.001 0.000 0.244 44 Q C -0.485 175.511 176.000 -0.006 0.000 0.880 44 Q CA 0.520 56.389 55.803 0.109 0.000 0.954 44 Q CB 0.527 29.281 28.738 0.026 0.000 1.105 44 Q HN 0.565 nan 8.270 nan 0.000 0.558 45 F N 0.304 120.347 119.950 0.154 0.000 2.399 45 F HA 0.507 5.035 4.527 0.001 0.000 0.334 45 F C 1.342 177.144 175.800 0.003 0.000 1.097 45 F CA 0.013 58.050 58.000 0.061 0.000 1.076 45 F CB 1.668 40.716 39.000 0.079 0.000 1.162 45 F HN 0.235 nan 8.300 nan 0.000 0.495 46 G N 1.557 110.395 108.800 0.062 0.000 2.221 46 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.265 46 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.265 46 G C -0.807 174.103 174.900 0.017 0.000 1.041 46 G CA 0.026 45.147 45.100 0.034 0.000 0.807 46 G HN 0.584 nan 8.290 nan 0.000 0.502 47 V N 0.610 120.522 119.914 -0.004 0.000 2.680 47 V HA 0.743 4.863 4.120 -0.001 0.000 0.309 47 V C 1.039 177.147 176.094 0.024 0.000 1.052 47 V CA -0.297 62.021 62.300 0.031 0.000 0.908 47 V CB 1.864 33.752 31.823 0.108 0.000 1.001 47 V HN 1.047 nan 8.190 nan 0.000 0.431 48 S N 4.137 119.864 115.700 0.045 0.000 2.569 48 S HA 0.212 4.681 4.470 -0.001 0.000 0.274 48 S C 1.052 175.696 174.600 0.073 0.000 1.353 48 S CA -0.172 58.055 58.200 0.045 0.000 1.023 48 S CB 0.275 63.506 63.200 0.052 0.000 0.876 48 S HN 0.551 nan 8.310 nan 0.000 0.540 49 L N 1.105 122.359 121.223 0.053 0.000 2.141 49 L HA -0.131 4.208 4.340 -0.001 0.000 0.209 49 L C 2.971 179.874 176.870 0.054 0.000 1.094 49 L CA 1.351 56.230 54.840 0.065 0.000 0.763 49 L CB -0.594 41.496 42.059 0.051 0.000 0.908 49 L HN 0.781 nan 8.230 nan 0.000 0.437 50 Q N -1.284 118.552 119.800 0.059 0.000 2.123 50 Q HA -0.205 4.135 4.340 -0.001 0.000 0.199 50 Q C 2.062 178.100 176.000 0.062 0.000 0.966 50 Q CA 1.137 56.970 55.803 0.051 0.000 0.845 50 Q CB -0.064 28.707 28.738 0.054 0.000 0.907 50 Q HN 0.468 nan 8.270 nan 0.000 0.439 51 H N 0.858 119.936 119.070 0.013 0.000 2.293 51 H HA -0.102 4.454 4.556 -0.001 0.000 0.300 51 H C 1.825 177.163 175.328 0.016 0.000 1.082 51 H CA 1.669 57.726 56.048 0.015 0.000 1.308 51 H CB -0.163 29.611 29.762 0.019 0.000 1.375 51 H HN 0.104 nan 8.280 nan 0.000 0.495 52 L N 0.041 121.297 121.223 0.056 0.000 2.013 52 L HA -0.273 4.067 4.340 -0.001 0.000 0.212 52 L C 2.726 179.555 176.870 -0.068 0.000 1.073 52 L CA 2.042 56.879 54.840 -0.005 0.000 0.753 52 L CB -0.588 41.501 42.059 0.049 0.000 0.890 52 L HN 0.470 nan 8.230 nan 0.000 0.432 53 Q N 0.236 120.006 119.800 -0.051 0.000 2.167 53 Q HA -0.220 4.120 4.340 -0.001 0.000 0.202 53 Q C 1.959 177.912 176.000 -0.079 0.000 0.970 53 Q CA 1.457 57.225 55.803 -0.057 0.000 0.855 53 Q CB 0.078 28.794 28.738 -0.037 0.000 0.911 53 Q HN 0.537 nan 8.270 nan 0.000 0.438 54 E N 0.232 120.365 120.200 -0.112 0.000 2.110 54 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 54 E C 1.801 178.318 176.600 -0.138 0.000 0.988 54 E CA 0.923 57.249 56.400 -0.123 0.000 0.804 54 E CB 0.115 29.713 29.700 -0.170 0.000 0.745 54 E HN 0.226 nan 8.360 nan 0.000 0.458 55 K N 0.962 121.246 120.400 -0.194 0.000 2.432 55 K HA 0.000 4.320 4.320 -0.001 0.000 0.196 55 K C 0.614 177.167 176.600 -0.078 0.000 1.038 55 K CA 0.112 56.312 56.287 -0.144 0.000 0.986 55 K CB -0.285 32.112 32.500 -0.172 0.000 0.782 55 K HN 0.167 nan 8.250 nan 0.000 0.485 56 N N 0.402 119.060 118.700 -0.071 0.000 2.479 56 N HA 0.049 4.789 4.740 -0.001 0.000 0.285 56 N C -1.843 173.643 175.510 -0.041 0.000 1.075 56 N CA -0.786 52.234 53.050 -0.049 0.000 0.967 56 N CB 2.177 40.632 38.487 -0.052 0.000 1.137 56 N HN -0.222 nan 8.380 nan 0.000 0.472 57 P HA -0.036 nan 4.420 nan 0.000 0.225 57 P C 0.745 178.030 177.300 -0.024 0.000 1.156 57 P CA 1.768 64.853 63.100 -0.024 0.000 0.787 57 P CB -0.274 31.416 31.700 -0.017 0.000 0.802 58 E N -2.773 117.411 120.200 -0.028 0.000 2.479 58 E HA 0.371 4.721 4.350 -0.001 0.000 0.193 58 E C 1.097 177.678 176.600 -0.032 0.000 1.049 58 E CA 1.447 57.831 56.400 -0.028 0.000 0.870 58 E CB -1.191 28.491 29.700 -0.030 0.000 0.944 58 E HN 0.784 nan 8.360 nan 0.000 0.492 59 Q N -2.378 117.401 119.800 -0.035 0.000 2.475 59 Q HA -0.064 4.276 4.340 -0.001 0.000 0.280 59 Q C 0.368 176.342 176.000 -0.043 0.000 1.234 59 Q CA 2.201 57.981 55.803 -0.037 0.000 0.873 59 Q CB -2.923 25.798 28.738 -0.028 0.000 1.256 59 Q HN 2.018 nan 8.270 nan 0.000 0.475 60 E N 0.801 120.968 120.200 -0.054 0.000 2.289 60 E HA 0.555 4.904 4.350 -0.001 0.000 0.278 60 E C -0.758 175.795 176.600 -0.078 0.000 1.032 60 E CA -1.321 55.037 56.400 -0.071 0.000 0.854 60 E CB 0.629 30.278 29.700 -0.085 0.000 1.046 60 E HN 0.473 nan 8.360 nan 0.000 0.409 61 P HA 0.125 nan 4.420 nan 0.000 0.239 61 P C 0.055 177.287 177.300 -0.113 0.000 1.188 61 P CA 0.052 63.110 63.100 -0.071 0.000 0.794 61 P CB 0.355 32.028 31.700 -0.045 0.000 0.937 62 I N 2.894 123.351 120.570 -0.188 0.000 2.312 62 I HA 0.289 4.459 4.170 -0.001 0.000 0.291 62 I C -2.280 173.682 176.117 -0.258 0.000 1.031 62 I CA -3.646 57.481 61.300 -0.288 0.000 1.293 62 I CB 0.108 37.772 38.000 -0.560 0.000 1.403 62 I HN -0.186 nan 8.210 nan 0.000 0.484 63 P HA 0.109 nan 4.420 nan 0.000 0.266 63 P C 1.405 178.499 177.300 -0.342 0.000 1.195 63 P CA 0.030 62.973 63.100 -0.261 0.000 0.768 63 P CB 1.160 32.671 31.700 -0.315 0.000 0.838 64 I N 3.234 123.640 120.570 -0.272 0.000 2.208 64 I HA -0.262 3.907 4.170 -0.001 0.000 0.245 64 I C 1.650 177.569 176.117 -0.329 0.000 1.097 64 I CA 1.688 62.861 61.300 -0.212 0.000 1.363 64 I CB -0.012 37.934 38.000 -0.090 0.000 1.051 64 I HN 0.047 nan 8.210 nan 0.000 0.413 65 V N 1.513 121.040 119.914 -0.644 0.000 2.324 65 V HA -0.334 3.786 4.120 -0.001 0.000 0.250 65 V C 2.388 178.218 176.094 -0.441 0.000 1.060 65 V CA 2.166 63.999 62.300 -0.777 0.000 1.042 65 V CB -0.664 30.439 31.823 -1.200 0.000 0.650 65 V HN 0.452 nan 8.190 nan 0.000 0.450 66 L N -0.814 120.082 121.223 -0.545 0.000 2.109 66 L HA -0.094 4.245 4.340 -0.001 0.000 0.207 66 L C 2.773 179.637 176.870 -0.011 0.000 1.086 66 L CA 1.366 56.085 54.840 -0.201 0.000 0.760 66 L CB -0.645 41.322 42.059 -0.153 0.000 0.910 66 L HN 0.244 nan 8.230 nan 0.000 0.437 67 R N 0.277 120.709 120.500 -0.113 0.000 2.081 67 R HA -0.140 4.199 4.340 -0.001 0.000 0.235 67 R C 2.091 178.436 176.300 0.076 0.000 1.131 67 R CA 1.311 57.401 56.100 -0.017 0.000 0.960 67 R CB -0.275 29.954 30.300 -0.119 0.000 0.856 67 R HN 0.484 nan 8.270 nan 0.000 0.436 68 E N 0.080 120.340 120.200 0.099 0.000 2.076 68 E HA -0.113 4.237 4.350 -0.001 0.000 0.190 68 E C 2.166 178.937 176.600 0.285 0.000 0.979 68 E CA 1.662 58.204 56.400 0.237 0.000 0.807 68 E CB -0.052 29.858 29.700 0.350 0.000 0.761 68 E HN 0.440 nan 8.360 nan 0.000 0.454 69 T N -0.480 114.196 114.554 0.202 0.000 2.708 69 T HA -0.130 4.220 4.350 -0.001 0.000 0.266 69 T C 2.167 176.859 174.700 -0.015 0.000 1.037 69 T CA 1.173 63.297 62.100 0.040 0.000 1.146 69 T CB -0.701 68.182 68.868 0.025 0.000 0.865 69 T HN -0.059 nan 8.240 nan 0.000 0.435 70 V N 2.238 122.093 119.914 -0.098 0.000 2.343 70 V HA -0.053 4.067 4.120 -0.001 0.000 0.247 70 V C 3.257 179.135 176.094 -0.360 0.000 1.051 70 V CA 1.605 63.615 62.300 -0.483 0.000 1.036 70 V CB -1.417 30.045 31.823 -0.601 0.000 0.654 70 V HN 0.714 nan 8.190 nan 0.000 0.451 71 A N -1.157 121.623 122.820 -0.068 0.000 1.898 71 A HA -0.246 4.074 4.320 -0.001 0.000 0.216 71 A C 2.150 179.731 177.584 -0.004 0.000 1.181 71 A CA 1.907 53.928 52.037 -0.026 0.000 0.620 71 A CB -0.728 18.316 19.000 0.073 0.000 0.819 71 A HN 0.609 nan 8.150 nan 0.000 0.442 72 Y N 0.472 120.767 120.300 -0.009 0.000 2.163 72 Y HA -0.135 4.415 4.550 -0.001 0.000 0.288 72 Y C 1.993 177.887 175.900 -0.010 0.000 1.136 72 Y CA 1.879 60.015 58.100 0.060 0.000 1.147 72 Y CB -0.215 38.336 38.460 0.152 0.000 0.987 72 Y HN 0.218 nan 8.280 nan 0.000 0.509 73 L N -0.233 121.034 121.223 0.073 0.000 2.083 73 L HA -0.260 4.080 4.340 -0.001 0.000 0.209 73 L C 2.419 179.322 176.870 0.055 0.000 1.083 73 L CA 1.502 56.383 54.840 0.067 0.000 0.752 73 L CB -0.625 41.546 42.059 0.187 0.000 0.899 73 L HN 0.283 nan 8.230 nan 0.000 0.433 74 Q N -0.226 119.574 119.800 0.000 0.000 2.124 74 Q HA -0.175 4.165 4.340 -0.001 0.000 0.202 74 Q C 2.467 178.376 176.000 -0.152 0.000 0.977 74 Q CA 1.562 57.381 55.803 0.026 0.000 0.850 74 Q CB -0.255 28.468 28.738 -0.024 0.000 0.901 74 Q HN 0.572 nan 8.270 nan 0.000 0.429 75 A N 0.425 123.050 122.820 -0.325 0.000 1.930 75 A HA -0.169 4.151 4.320 -0.001 0.000 0.217 75 A C 1.468 178.620 177.584 -0.719 0.000 1.175 75 A CA 1.349 53.038 52.037 -0.580 0.000 0.627 75 A CB -0.244 18.225 19.000 -0.886 0.000 0.815 75 A HN 0.356 nan 8.150 nan 0.000 0.443 76 H N -2.636 116.274 119.070 -0.266 0.000 2.927 76 H HA 0.414 4.969 4.556 -0.000 0.000 0.255 76 H C 1.492 176.724 175.328 -0.160 0.000 0.974 76 H CA 0.737 56.639 56.048 -0.243 0.000 1.199 76 H CB 0.331 29.877 29.762 -0.360 0.000 1.447 76 H HN 0.485 nan 8.280 nan 0.000 0.467 77 A N 1.050 123.842 122.820 -0.046 0.000 2.503 77 A HA 0.247 4.567 4.320 -0.001 0.000 0.263 77 A C 1.798 179.333 177.584 -0.082 0.000 1.258 77 A CA -0.222 51.781 52.037 -0.057 0.000 0.936 77 A CB -0.349 18.613 19.000 -0.063 0.000 1.070 77 A HN 0.143 nan 8.150 nan 0.000 0.522 78 L N -1.016 120.126 121.223 -0.135 0.000 2.265 78 L HA -0.064 4.276 4.340 -0.001 0.000 0.215 78 L C 1.810 178.536 176.870 -0.240 0.000 1.117 78 L CA 1.408 56.099 54.840 -0.249 0.000 0.782 78 L CB -0.141 41.614 42.059 -0.506 0.000 0.914 78 L HN 0.300 nan 8.230 nan 0.000 0.441 79 T N -1.240 113.224 114.554 -0.151 0.000 3.228 79 T HA 0.101 4.451 4.350 -0.001 0.000 0.278 79 T C 0.372 175.058 174.700 -0.023 0.000 1.014 79 T CA -0.072 61.988 62.100 -0.067 0.000 0.904 79 T CB 0.033 68.857 68.868 -0.074 0.000 1.110 79 T HN 0.026 nan 8.240 nan 0.000 0.541 80 T N 3.077 117.616 114.554 -0.025 0.000 2.739 80 T HA 0.198 4.548 4.350 -0.001 0.000 0.298 80 T C 0.086 174.812 174.700 0.043 0.000 0.929 80 T CA -0.450 61.650 62.100 0.001 0.000 1.014 80 T CB 0.798 69.644 68.868 -0.037 0.000 0.914 80 T HN 0.153 nan 8.240 nan 0.000 0.509 81 E N 2.361 122.593 120.200 0.053 0.000 2.529 81 E HA 0.068 4.418 4.350 -0.001 0.000 0.259 81 E C 1.331 177.979 176.600 0.081 0.000 0.966 81 E CA 1.047 57.482 56.400 0.058 0.000 0.937 81 E CB 0.161 29.887 29.700 0.044 0.000 0.923 81 E HN 0.982 nan 8.360 nan 0.000 0.468 82 G N 3.999 112.837 108.800 0.064 0.000 2.155 82 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.257 82 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.257 82 G C 0.320 175.268 174.900 0.079 0.000 0.983 82 G CA 0.404 45.533 45.100 0.049 0.000 0.676 82 G HN 0.560 nan 8.290 nan 0.000 0.528 83 I N -2.225 118.408 120.570 0.105 0.000 2.692 83 I HA 0.590 4.760 4.170 -0.001 0.000 0.284 83 I C 1.390 177.543 176.117 0.060 0.000 1.159 83 I CA -0.090 61.234 61.300 0.040 0.000 1.423 83 I CB -0.098 37.765 38.000 -0.227 0.000 1.380 83 I HN 0.167 nan 8.210 nan 0.000 0.580 84 F N 1.186 121.217 119.950 0.136 0.000 2.398 84 F HA -0.250 4.276 4.527 -0.001 0.000 0.484 84 F C 1.663 177.445 175.800 -0.030 0.000 0.537 84 F CA 1.482 59.516 58.000 0.057 0.000 1.491 84 F CB -1.108 37.978 39.000 0.143 0.000 2.162 84 F HN 0.696 nan 8.300 nan 0.000 0.263 85 R N 0.383 120.952 120.500 0.115 0.000 2.404 85 R HA 0.384 4.724 4.340 -0.001 0.000 0.237 85 R C 0.509 176.773 176.300 -0.060 0.000 0.907 85 R CA -0.208 55.909 56.100 0.028 0.000 1.063 85 R CB 0.458 30.782 30.300 0.039 0.000 1.134 85 R HN 0.129 nan 8.270 nan 0.000 0.529 86 R N 1.722 122.123 120.500 -0.165 0.000 2.428 86 R HA 0.228 4.568 4.340 -0.001 0.000 0.294 86 R C -0.193 175.957 176.300 -0.249 0.000 1.000 86 R CA -0.264 55.639 56.100 -0.329 0.000 0.960 86 R CB 1.780 31.605 30.300 -0.791 0.000 1.076 86 R HN 0.252 nan 8.270 nan 0.000 0.475 87 S N 1.086 116.687 115.700 -0.164 0.000 2.614 87 S HA 0.597 5.066 4.470 -0.001 0.000 0.265 87 S C -0.111 174.472 174.600 -0.028 0.000 1.303 87 S CA -0.785 57.373 58.200 -0.070 0.000 1.000 87 S CB 1.590 64.761 63.200 -0.049 0.000 0.935 87 S HN 0.669 nan 8.310 nan 0.000 0.551 88 A N 1.139 123.965 122.820 0.010 0.000 2.423 88 A HA 0.640 4.960 4.320 -0.001 0.000 0.304 88 A C -0.204 177.388 177.584 0.013 0.000 1.104 88 A CA -1.023 51.034 52.037 0.035 0.000 0.757 88 A CB 0.624 19.648 19.000 0.040 0.000 1.313 88 A HN 0.956 nan 8.150 nan 0.000 0.423 89 N N 0.589 119.299 118.700 0.017 0.000 2.411 89 N HA 0.059 4.799 4.740 -0.001 0.000 0.261 89 N C 1.190 176.697 175.510 -0.004 0.000 1.248 89 N CA 1.058 54.113 53.050 0.009 0.000 0.885 89 N CB 0.514 39.014 38.487 0.021 0.000 1.062 89 N HN 0.531 nan 8.380 nan 0.000 0.471 90 T N 2.610 117.159 114.554 -0.008 0.000 2.665 90 T HA -0.239 4.111 4.350 -0.001 0.000 0.268 90 T C 1.434 176.121 174.700 -0.021 0.000 1.035 90 T CA 1.625 63.715 62.100 -0.017 0.000 1.151 90 T CB -0.266 68.592 68.868 -0.017 0.000 0.862 90 T HN 0.618 nan 8.240 nan 0.000 0.438 91 Q N 0.222 120.015 119.800 -0.013 0.000 2.084 91 Q HA -0.043 4.296 4.340 -0.001 0.000 0.202 91 Q C 2.543 178.535 176.000 -0.014 0.000 0.978 91 Q CA 1.133 56.929 55.803 -0.011 0.000 0.844 91 Q CB -0.451 28.287 28.738 -0.000 0.000 0.898 91 Q HN 0.357 nan 8.270 nan 0.000 0.426 92 V N -0.333 119.575 119.914 -0.011 0.000 2.427 92 V HA -0.203 3.917 4.120 -0.001 0.000 0.248 92 V C 2.105 178.152 176.094 -0.080 0.000 1.051 92 V CA 1.233 63.517 62.300 -0.027 0.000 1.048 92 V CB -0.518 31.298 31.823 -0.011 0.000 0.666 92 V HN 0.188 nan 8.190 nan 0.000 0.456 93 V N 0.226 120.104 119.914 -0.060 0.000 2.287 93 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 93 V C 2.636 178.684 176.094 -0.078 0.000 1.053 93 V CA 2.230 64.494 62.300 -0.059 0.000 1.027 93 V CB -0.779 31.022 31.823 -0.036 0.000 0.646 93 V HN 0.489 nan 8.190 nan 0.000 0.447 94 R N -0.277 120.179 120.500 -0.074 0.000 2.096 94 R HA -0.191 4.149 4.340 -0.001 0.000 0.235 94 R C 2.388 178.646 176.300 -0.069 0.000 1.127 94 R CA 1.623 57.671 56.100 -0.086 0.000 0.968 94 R CB -0.367 29.896 30.300 -0.062 0.000 0.861 94 R HN 0.665 nan 8.270 nan 0.000 0.440 95 E N 0.828 121.001 120.200 -0.045 0.000 2.038 95 E HA -0.197 4.153 4.350 -0.001 0.000 0.195 95 E C 1.881 178.461 176.600 -0.034 0.000 1.000 95 E CA 1.681 58.066 56.400 -0.024 0.000 0.803 95 E CB 0.095 29.798 29.700 0.006 0.000 0.750 95 E HN 0.116 nan 8.360 nan 0.000 0.448 96 V N 1.122 120.997 119.914 -0.065 0.000 2.407 96 V HA -0.269 3.850 4.120 -0.001 0.000 0.248 96 V C 2.433 178.565 176.094 0.062 0.000 1.055 96 V CA 2.068 64.332 62.300 -0.061 0.000 1.049 96 V CB -0.564 31.210 31.823 -0.082 0.000 0.662 96 V HN 0.325 nan 8.190 nan 0.000 0.455 97 Q N -0.463 119.325 119.800 -0.019 0.000 2.050 97 Q HA -0.286 4.053 4.340 -0.001 0.000 0.202 97 Q C 2.374 178.390 176.000 0.026 0.000 0.980 97 Q CA 1.963 57.673 55.803 -0.155 0.000 0.840 97 Q CB -0.217 28.177 28.738 -0.573 0.000 0.898 97 Q HN 0.657 nan 8.270 nan 0.000 0.424 98 Q N 0.789 120.584 119.800 -0.009 0.000 2.224 98 Q HA -0.155 4.185 4.340 -0.001 0.000 0.203 98 Q C 1.625 177.663 176.000 0.063 0.000 0.970 98 Q CA 0.944 56.768 55.803 0.036 0.000 0.865 98 Q CB 0.222 28.963 28.738 0.006 0.000 0.922 98 Q HN 0.223 nan 8.270 nan 0.000 0.445 99 K N -0.413 120.005 120.400 0.029 0.000 1.991 99 K HA -0.196 4.124 4.320 -0.001 0.000 0.212 99 K C 1.962 178.585 176.600 0.039 0.000 1.049 99 K CA 1.696 57.970 56.287 -0.021 0.000 0.932 99 K CB -0.288 32.129 32.500 -0.140 0.000 0.717 99 K HN 0.220 nan 8.250 nan 0.000 0.441 100 Y N 1.871 122.241 120.300 0.117 0.000 2.151 100 Y HA -0.234 4.316 4.550 -0.001 0.000 0.284 100 Y C 2.106 178.115 175.900 0.183 0.000 1.166 100 Y CA 1.312 59.518 58.100 0.177 0.000 1.163 100 Y CB -0.488 38.185 38.460 0.355 0.000 0.974 100 Y HN 0.180 nan 8.280 nan 0.000 0.511 101 N N -0.595 118.323 118.700 0.363 0.000 2.309 101 N HA -0.119 4.621 4.740 -0.001 0.000 0.182 101 N C 1.471 177.079 175.510 0.163 0.000 1.018 101 N CA 1.187 54.396 53.050 0.265 0.000 0.876 101 N CB -0.337 38.281 38.487 0.218 0.000 0.972 101 N HN 0.403 nan 8.380 nan 0.000 0.434 102 M N -0.504 119.171 119.600 0.125 0.000 2.561 102 M HA 0.142 4.622 4.480 -0.001 0.000 0.238 102 M C 0.653 176.996 176.300 0.072 0.000 1.131 102 M CA 0.057 55.405 55.300 0.080 0.000 1.046 102 M CB 0.277 32.906 32.600 0.048 0.000 1.532 102 M HN 0.137 nan 8.290 nan 0.000 0.497 103 G N 1.864 110.722 108.800 0.097 0.000 2.221 103 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.265 103 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.265 103 G C -0.210 174.713 174.900 0.039 0.000 1.041 103 G CA -0.080 45.068 45.100 0.080 0.000 0.807 103 G HN 0.429 nan 8.290 nan 0.000 0.502 104 L N 0.585 121.814 121.223 0.011 0.000 2.344 104 L HA 0.555 4.894 4.340 -0.001 0.000 0.272 104 L C -1.527 175.284 176.870 -0.098 0.000 1.035 104 L CA -2.509 52.308 54.840 -0.038 0.000 0.807 104 L CB 1.333 43.365 42.059 -0.046 0.000 1.237 104 L HN -0.061 nan 8.230 nan 0.000 0.442 105 P HA 0.086 nan 4.420 nan 0.000 0.271 105 P C -0.709 176.449 177.300 -0.237 0.000 1.226 105 P CA -0.082 62.935 63.100 -0.138 0.000 0.765 105 P CB 1.096 32.741 31.700 -0.091 0.000 0.835 106 V N 2.270 121.963 119.914 -0.369 0.000 2.427 106 V HA 0.476 4.595 4.120 -0.001 0.000 0.286 106 V C 0.649 176.454 176.094 -0.482 0.000 1.034 106 V CA 0.152 62.127 62.300 -0.543 0.000 0.893 106 V CB 1.203 32.419 31.823 -1.012 0.000 0.982 106 V HN 0.741 nan 8.190 nan 0.000 0.452 107 D N 3.352 123.521 120.400 -0.384 0.000 2.505 107 D HA 0.529 5.168 4.640 -0.001 0.000 0.250 107 D C 0.132 176.263 176.300 -0.281 0.000 1.164 107 D CA -0.468 53.355 54.000 -0.295 0.000 0.870 107 D CB 1.016 41.717 40.800 -0.165 0.000 1.160 107 D HN 0.404 nan 8.370 nan 0.000 0.549 108 F N 0.643 120.494 119.950 -0.165 0.000 2.604 108 F HA 0.102 4.628 4.527 -0.002 0.000 0.298 108 F C 2.703 178.396 175.800 -0.177 0.000 1.131 108 F CA 1.481 59.280 58.000 -0.334 0.000 1.457 108 F CB -0.235 38.011 39.000 -1.257 0.000 1.095 108 F HN 0.607 nan 8.300 nan 0.000 0.574 109 D N -0.613 119.839 120.400 0.087 0.000 2.363 109 D HA -0.067 4.573 4.640 -0.001 0.000 0.226 109 D C 1.785 178.067 176.300 -0.030 0.000 1.020 109 D CA 0.516 54.586 54.000 0.116 0.000 0.892 109 D CB -0.551 40.345 40.800 0.159 0.000 0.900 109 D HN 0.439 nan 8.370 nan 0.000 0.531 110 Q N -1.565 118.122 119.800 -0.187 0.000 2.319 110 Q HA 0.201 4.540 4.340 -0.001 0.000 0.202 110 Q C -0.711 174.906 176.000 -0.640 0.000 0.896 110 Q CA -0.080 55.465 55.803 -0.430 0.000 0.942 110 Q CB 0.487 28.884 28.738 -0.568 0.000 1.083 110 Q HN 0.693 nan 8.270 nan 0.000 0.510 111 Y N -0.342 119.951 120.300 -0.012 0.000 2.549 111 Y HA 0.234 4.783 4.550 -0.002 0.000 0.339 111 Y C 0.160 176.067 175.900 0.013 0.000 1.053 111 Y CA -1.393 56.711 58.100 0.006 0.000 1.105 111 Y CB 0.869 39.350 38.460 0.034 0.000 1.258 111 Y HN -0.098 nan 8.280 nan 0.000 0.478 112 N N 0.862 119.669 118.700 0.178 0.000 2.472 112 N HA 0.494 5.234 4.740 -0.001 0.000 0.277 112 N C -0.254 175.332 175.510 0.127 0.000 1.081 112 N CA 0.860 53.978 53.050 0.114 0.000 0.973 112 N CB 0.880 39.411 38.487 0.074 0.000 1.105 112 N HN 0.984 nan 8.380 nan 0.000 0.470 113 E N 2.295 122.541 120.200 0.077 0.000 2.983 113 E HA 0.266 4.615 4.350 -0.001 0.000 0.109 113 E C 0.853 177.378 176.600 -0.124 0.000 1.845 113 E CA 0.350 56.759 56.400 0.016 0.000 1.068 113 E CB -0.156 29.558 29.700 0.023 0.000 1.668 113 E HN 0.551 nan 8.360 nan 0.000 0.748 114 L N -1.013 120.100 121.223 -0.183 0.000 3.395 114 L HA -0.331 4.009 4.340 -0.001 0.000 0.399 114 L C 2.104 178.765 176.870 -0.348 0.000 0.701 114 L CA 1.698 56.394 54.840 -0.241 0.000 2.975 114 L CB -1.676 40.200 42.059 -0.305 0.000 0.774 114 L HN 0.845 nan 8.230 nan 0.000 0.717 115 H N -0.124 118.914 119.070 -0.054 0.000 2.423 115 H HA -0.049 4.507 4.556 -0.000 0.000 0.297 115 H C 1.989 177.263 175.328 -0.091 0.000 1.075 115 H CA 1.699 57.695 56.048 -0.086 0.000 1.342 115 H CB 0.009 29.738 29.762 -0.054 0.000 1.395 115 H HN 0.382 nan 8.280 nan 0.000 0.530 116 L N 2.407 123.619 121.223 -0.019 0.000 1.990 116 L HA -0.101 4.238 4.340 -0.001 0.000 0.213 116 L C -0.694 176.100 176.870 -0.127 0.000 1.072 116 L CA 1.931 56.738 54.840 -0.054 0.000 0.755 116 L CB -1.361 40.648 42.059 -0.084 0.000 0.889 116 L HN 0.111 nan 8.230 nan 0.000 0.432 117 P HA -0.134 nan 4.420 nan 0.000 0.217 117 P C 1.458 178.647 177.300 -0.186 0.000 1.150 117 P CA 2.031 64.762 63.100 -0.616 0.000 0.832 117 P CB -0.250 30.762 31.700 -1.146 0.000 0.787 118 A N -0.060 122.676 122.820 -0.141 0.000 1.902 118 A HA -0.110 4.210 4.320 -0.001 0.000 0.217 118 A C 2.438 180.132 177.584 0.183 0.000 1.181 118 A CA 1.743 53.766 52.037 -0.023 0.000 0.623 118 A CB -1.612 17.145 19.000 -0.405 0.000 0.818 118 A HN 0.061 nan 8.150 nan 0.000 0.443 119 V N 0.379 120.354 119.914 0.101 0.000 2.379 119 V HA -0.189 3.930 4.120 -0.001 0.000 0.245 119 V C 2.405 178.593 176.094 0.157 0.000 1.044 119 V CA 1.372 63.742 62.300 0.115 0.000 1.036 119 V CB -0.586 31.276 31.823 0.065 0.000 0.664 119 V HN 0.491 nan 8.190 nan 0.000 0.453 120 I N 0.133 120.797 120.570 0.157 0.000 2.208 120 I HA -0.205 3.965 4.170 -0.001 0.000 0.245 120 I C 2.482 178.806 176.117 0.346 0.000 1.097 120 I CA 1.570 63.033 61.300 0.273 0.000 1.363 120 I CB -1.049 37.136 38.000 0.308 0.000 1.051 120 I HN 0.327 nan 8.210 nan 0.000 0.413 121 L N 1.663 123.062 121.223 0.293 0.000 1.990 121 L HA -0.230 4.110 4.340 -0.001 0.000 0.213 121 L C 2.340 179.434 176.870 0.372 0.000 1.072 121 L CA 2.051 57.093 54.840 0.336 0.000 0.755 121 L CB -1.252 41.052 42.059 0.409 0.000 0.889 121 L HN 0.226 nan 8.230 nan 0.000 0.432 122 K N -0.995 119.578 120.400 0.289 0.000 2.097 122 K HA -0.099 4.221 4.320 -0.001 0.000 0.205 122 K C 1.851 178.564 176.600 0.188 0.000 1.050 122 K CA 1.708 58.092 56.287 0.162 0.000 0.938 122 K CB -0.223 32.269 32.500 -0.012 0.000 0.718 122 K HN 0.430 nan 8.250 nan 0.000 0.442 123 T N 1.213 115.904 114.554 0.228 0.000 2.821 123 T HA -0.130 4.219 4.350 -0.001 0.000 0.267 123 T C 1.431 176.348 174.700 0.362 0.000 1.046 123 T CA 0.937 63.173 62.100 0.227 0.000 1.139 123 T CB -0.311 68.678 68.868 0.201 0.000 0.871 123 T HN 0.179 nan 8.240 nan 0.000 0.454 124 F N 2.105 122.270 119.950 0.358 0.000 2.043 124 F HA -0.123 4.403 4.527 -0.001 0.000 0.297 124 F C 1.931 177.816 175.800 0.141 0.000 1.121 124 F CA 1.287 59.400 58.000 0.188 0.000 1.199 124 F CB -0.628 38.353 39.000 -0.031 0.000 0.968 124 F HN 0.031 nan 8.300 nan 0.000 0.478 125 L N -0.098 121.255 121.223 0.217 0.000 1.990 125 L HA -0.283 4.057 4.340 -0.001 0.000 0.213 125 L C 2.619 179.588 176.870 0.164 0.000 1.072 125 L CA 1.847 56.783 54.840 0.160 0.000 0.755 125 L CB -0.801 41.429 42.059 0.285 0.000 0.889 125 L HN 0.099 nan 8.230 nan 0.000 0.432 126 R N 0.490 121.077 120.500 0.145 0.000 2.120 126 R HA -0.140 4.200 4.340 -0.001 0.000 0.234 126 R C 1.905 178.168 176.300 -0.062 0.000 1.123 126 R CA 1.362 57.480 56.100 0.031 0.000 0.975 126 R CB -0.241 30.019 30.300 -0.067 0.000 0.866 126 R HN 0.388 nan 8.270 nan 0.000 0.446 127 E N 0.210 120.406 120.200 -0.008 0.000 2.479 127 E HA 0.032 4.381 4.350 -0.001 0.000 0.193 127 E C 0.153 176.740 176.600 -0.022 0.000 1.049 127 E CA -0.131 56.263 56.400 -0.011 0.000 0.870 127 E CB 0.041 29.783 29.700 0.070 0.000 0.944 127 E HN 0.326 nan 8.360 nan 0.000 0.492 128 L N 2.384 123.575 121.223 -0.053 0.000 2.529 128 L HA -0.073 4.266 4.340 -0.001 0.000 0.287 128 L C -1.092 175.845 176.870 0.111 0.000 1.241 128 L CA -0.727 54.083 54.840 -0.051 0.000 0.857 128 L CB -0.067 41.944 42.059 -0.080 0.000 1.113 128 L HN -0.112 nan 8.230 nan 0.000 0.504 129 P HA -0.053 nan 4.420 nan 0.000 0.221 129 P C -0.369 177.016 177.300 0.141 0.000 1.150 129 P CA 1.193 64.356 63.100 0.105 0.000 0.800 129 P CB 0.353 32.084 31.700 0.053 0.000 0.787 130 E N -0.468 119.716 120.200 -0.026 0.000 2.317 130 E HA 0.338 4.687 4.350 -0.001 0.000 0.270 130 E C -2.628 173.667 176.600 -0.509 0.000 0.885 130 E CA -2.794 53.366 56.400 -0.400 0.000 0.760 130 E CB 1.771 31.186 29.700 -0.474 0.000 1.227 130 E HN -0.012 nan 8.360 nan 0.000 0.434 131 P HA 0.001 nan 4.420 nan 0.000 0.271 131 P C -0.325 176.646 177.300 -0.547 0.000 1.218 131 P CA -0.423 61.987 63.100 -1.151 0.000 0.780 131 P CB 0.678 31.329 31.700 -1.748 0.000 0.901 132 L N 3.245 124.295 121.223 -0.289 0.000 2.461 132 L HA 0.132 4.472 4.340 -0.001 0.000 0.259 132 L C 2.112 178.883 176.870 -0.164 0.000 1.248 132 L CA 1.354 56.113 54.840 -0.134 0.000 0.823 132 L CB -0.727 41.322 42.059 -0.017 0.000 1.111 132 L HN 0.531 nan 8.230 nan 0.000 0.516 133 L N -0.060 121.129 121.223 -0.057 0.000 5.465 133 L HA -0.220 4.120 4.340 -0.001 0.000 0.446 133 L C 1.087 177.895 176.870 -0.103 0.000 0.961 133 L CA 2.603 57.429 54.840 -0.024 0.000 1.155 133 L CB -3.311 38.762 42.059 0.025 0.000 1.456 133 L HN 2.365 nan 8.230 nan 0.000 0.681 134 T N -5.057 109.355 114.554 -0.236 0.000 0.543 134 T HA 0.302 4.652 4.350 -0.001 0.000 0.774 134 T C 0.127 174.695 174.700 -0.222 0.000 0.992 134 T CA 0.259 62.228 62.100 -0.219 0.000 4.076 134 T CB -1.797 67.030 68.868 -0.069 0.000 2.302 134 T HN 1.748 nan 8.240 nan 0.000 0.398 135 F N 1.150 121.020 119.950 -0.132 0.000 2.333 135 F HA 0.044 4.571 4.527 -0.001 0.000 0.300 135 F C 2.178 177.967 175.800 -0.019 0.000 1.083 135 F CA 1.339 59.277 58.000 -0.103 0.000 1.395 135 F CB -0.063 38.867 39.000 -0.117 0.000 1.056 135 F HN 0.775 nan 8.300 nan 0.000 0.529 136 D N -0.245 120.235 120.400 0.134 0.000 2.264 136 D HA -0.089 4.551 4.640 -0.001 0.000 0.208 136 D C 1.992 178.330 176.300 0.064 0.000 0.966 136 D CA 0.805 54.859 54.000 0.090 0.000 0.864 136 D CB -0.166 40.662 40.800 0.046 0.000 0.933 136 D HN 0.190 nan 8.370 nan 0.000 0.499 137 L N -0.252 120.992 121.223 0.034 0.000 2.591 137 L HA 0.015 4.354 4.340 -0.001 0.000 0.228 137 L C 1.587 178.459 176.870 0.003 0.000 1.133 137 L CA 0.290 55.115 54.840 -0.025 0.000 0.880 137 L CB -0.516 41.484 42.059 -0.099 0.000 1.033 137 L HN 0.030 nan 8.230 nan 0.000 0.450 138 Y N 1.853 122.138 120.300 -0.025 0.000 2.145 138 Y HA -0.175 4.375 4.550 -0.001 0.000 0.286 138 Y C -0.449 175.440 175.900 -0.018 0.000 1.145 138 Y CA 1.799 59.891 58.100 -0.013 0.000 1.148 138 Y CB -1.064 37.421 38.460 0.040 0.000 0.981 138 Y HN 0.214 nan 8.280 nan 0.000 0.507 139 P HA -0.181 nan 4.420 nan 0.000 0.219 139 P C 1.376 178.634 177.300 -0.070 0.000 1.150 139 P CA 1.919 65.014 63.100 -0.008 0.000 0.814 139 P CB -0.310 31.429 31.700 0.065 0.000 0.787 140 H N 0.115 119.094 119.070 -0.152 0.000 2.319 140 H HA -0.091 4.464 4.556 -0.001 0.000 0.299 140 H C 1.652 176.811 175.328 -0.282 0.000 1.092 140 H CA 1.566 57.505 56.048 -0.182 0.000 1.302 140 H CB -0.182 29.435 29.762 -0.242 0.000 1.373 140 H HN -0.128 nan 8.280 nan 0.000 0.497 141 V N 0.283 119.964 119.914 -0.389 0.000 2.244 141 V HA -0.213 3.906 4.120 -0.001 0.000 0.244 141 V C 2.888 178.784 176.094 -0.330 0.000 1.042 141 V CA 1.372 63.339 62.300 -0.555 0.000 1.006 141 V CB -0.742 30.730 31.823 -0.585 0.000 0.641 141 V HN 0.227 nan 8.190 nan 0.000 0.446 142 V N 0.791 120.474 119.914 -0.384 0.000 2.317 142 V HA -0.246 3.873 4.120 -0.001 0.000 0.251 142 V C 2.051 178.063 176.094 -0.136 0.000 1.065 142 V CA 2.323 64.453 62.300 -0.284 0.000 1.049 142 V CB -0.888 30.732 31.823 -0.340 0.000 0.651 142 V HN 0.652 nan 8.190 nan 0.000 0.450 143 G N -2.686 106.038 108.800 -0.127 0.000 3.605 143 G HA2 0.008 3.967 3.960 -0.001 0.000 0.277 143 G HA3 0.008 3.967 3.960 -0.001 0.000 0.277 143 G C 0.913 175.758 174.900 -0.091 0.000 1.093 143 G CA -0.217 44.830 45.100 -0.089 0.000 0.821 143 G HN 0.362 nan 8.290 nan 0.000 0.532 144 F N 1.372 121.152 119.950 -0.283 0.000 2.120 144 F HA -0.067 4.460 4.527 -0.000 0.000 0.300 144 F C 2.119 177.786 175.800 -0.222 0.000 1.095 144 F CA 1.308 59.111 58.000 -0.329 0.000 1.249 144 F CB 0.144 38.979 39.000 -0.275 0.000 0.995 144 F HN 0.120 nan 8.300 nan 0.000 0.480 145 L N -0.185 120.945 121.223 -0.155 0.000 2.554 145 L HA -0.049 4.291 4.340 -0.001 0.000 0.226 145 L C 0.855 177.626 176.870 -0.166 0.000 1.137 145 L CA 0.222 54.947 54.840 -0.192 0.000 0.863 145 L CB -0.648 41.368 42.059 -0.071 0.000 0.985 145 L HN 0.014 nan 8.230 nan 0.000 0.451 146 N N 1.803 120.415 118.700 -0.146 0.000 2.482 146 N HA 0.167 4.906 4.740 -0.001 0.000 0.220 146 N C -0.067 175.355 175.510 -0.146 0.000 1.255 146 N CA 0.354 53.333 53.050 -0.119 0.000 0.850 146 N CB 0.001 38.437 38.487 -0.086 0.000 1.127 146 N HN 0.449 nan 8.380 nan 0.000 0.475 147 I N -3.998 116.452 120.570 -0.199 0.000 2.918 147 I HA 0.409 4.578 4.170 -0.001 0.000 0.301 147 I C -1.109 174.877 176.117 -0.218 0.000 1.312 147 I CA -1.069 60.115 61.300 -0.193 0.000 1.007 147 I CB 1.953 39.827 38.000 -0.211 0.000 1.281 147 I HN -0.353 nan 8.210 nan 0.000 0.440 148 D N 3.353 123.660 120.400 -0.154 0.000 2.390 148 D HA -0.026 4.613 4.640 -0.001 0.000 0.236 148 D C 0.855 177.059 176.300 -0.161 0.000 1.189 148 D CA 0.231 54.153 54.000 -0.129 0.000 0.887 148 D CB 1.100 41.850 40.800 -0.083 0.000 1.198 148 D HN 0.813 nan 8.370 nan 0.000 0.444 149 E N 0.495 120.625 120.200 -0.116 0.000 2.118 149 E HA -0.222 4.128 4.350 -0.001 0.000 0.195 149 E C 1.704 178.271 176.600 -0.054 0.000 0.992 149 E CA 1.373 57.722 56.400 -0.086 0.000 0.804 149 E CB 0.137 29.821 29.700 -0.026 0.000 0.741 149 E HN 0.473 nan 8.360 nan 0.000 0.458 150 S N 0.139 115.810 115.700 -0.049 0.000 2.383 150 S HA -0.231 4.238 4.470 -0.001 0.000 0.229 150 S C 1.773 176.352 174.600 -0.035 0.000 1.030 150 S CA 1.332 59.512 58.200 -0.033 0.000 1.002 150 S CB -0.249 62.933 63.200 -0.030 0.000 0.829 150 S HN 0.355 nan 8.310 nan 0.000 0.467 151 Q N -0.054 119.709 119.800 -0.061 0.000 2.356 151 Q HA 0.269 4.609 4.340 -0.001 0.000 0.205 151 Q C 2.142 178.116 176.000 -0.044 0.000 0.901 151 Q CA -0.162 55.612 55.803 -0.048 0.000 0.938 151 Q CB 0.109 28.809 28.738 -0.064 0.000 1.081 151 Q HN 0.548 nan 8.270 nan 0.000 0.517 152 R N 0.055 120.504 120.500 -0.085 0.000 2.073 152 R HA -0.109 4.231 4.340 -0.001 0.000 0.234 152 R C 2.213 178.658 176.300 0.241 0.000 1.134 152 R CA 1.392 57.429 56.100 -0.105 0.000 0.952 152 R CB -0.321 29.738 30.300 -0.402 0.000 0.850 152 R HN 0.045 nan 8.270 nan 0.000 0.433 153 V N 1.510 121.610 119.914 0.310 0.000 2.261 153 V HA -0.176 3.943 4.120 -0.001 0.000 0.246 153 V C -0.995 175.204 176.094 0.174 0.000 1.047 153 V CA 1.883 64.356 62.300 0.289 0.000 1.015 153 V CB -1.230 30.625 31.823 0.054 0.000 0.642 153 V HN 0.261 nan 8.190 nan 0.000 0.446 154 P HA -0.164 nan 4.420 nan 0.000 0.215 154 P C 1.663 179.021 177.300 0.097 0.000 1.153 154 P CA 2.252 65.393 63.100 0.069 0.000 0.853 154 P CB -0.200 31.521 31.700 0.036 0.000 0.788 155 A N -0.871 122.029 122.820 0.133 0.000 1.933 155 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 155 A C 2.264 180.010 177.584 0.271 0.000 1.175 155 A CA 2.312 54.466 52.037 0.195 0.000 0.628 155 A CB -1.818 17.316 19.000 0.223 0.000 0.814 155 A HN 0.183 nan 8.150 nan 0.000 0.444 156 T N 0.084 114.843 114.554 0.343 0.000 2.896 156 T HA 0.040 4.390 4.350 -0.001 0.000 0.263 156 T C 1.786 176.564 174.700 0.129 0.000 1.050 156 T CA 1.048 63.346 62.100 0.329 0.000 1.140 156 T CB -0.279 68.956 68.868 0.612 0.000 0.877 156 T HN 0.343 nan 8.240 nan 0.000 0.457 157 L N 0.905 122.190 121.223 0.104 0.000 2.046 157 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 157 L C 2.883 179.754 176.870 0.002 0.000 1.077 157 L CA 1.441 56.294 54.840 0.022 0.000 0.747 157 L CB -0.558 41.511 42.059 0.015 0.000 0.896 157 L HN 0.335 nan 8.230 nan 0.000 0.432 158 Q N -0.543 119.268 119.800 0.018 0.000 2.045 158 Q HA -0.228 4.112 4.340 -0.001 0.000 0.206 158 Q C 2.227 178.208 176.000 -0.033 0.000 0.991 158 Q CA 2.262 58.065 55.803 -0.001 0.000 0.851 158 Q CB -0.401 28.352 28.738 0.025 0.000 0.911 158 Q HN 0.598 nan 8.270 nan 0.000 0.418 159 V N -2.108 117.757 119.914 -0.081 0.000 2.719 159 V HA -0.079 4.040 4.120 -0.001 0.000 0.252 159 V C 1.938 177.984 176.094 -0.080 0.000 1.065 159 V CA 1.040 63.250 62.300 -0.149 0.000 1.086 159 V CB -0.602 30.997 31.823 -0.373 0.000 0.700 159 V HN 0.253 nan 8.190 nan 0.000 0.467 160 L N 0.374 121.582 121.223 -0.025 0.000 2.275 160 L HA -0.125 4.215 4.340 -0.001 0.000 0.215 160 L C 2.892 179.784 176.870 0.037 0.000 1.119 160 L CA 1.466 56.353 54.840 0.078 0.000 0.790 160 L CB -0.483 41.650 42.059 0.123 0.000 0.919 160 L HN 0.442 nan 8.230 nan 0.000 0.443 161 Q N -1.271 118.500 119.800 -0.049 0.000 2.224 161 Q HA -0.165 4.174 4.340 -0.001 0.000 0.203 161 Q C 1.980 177.938 176.000 -0.070 0.000 0.970 161 Q CA 1.635 57.373 55.803 -0.109 0.000 0.865 161 Q CB -0.409 28.274 28.738 -0.091 0.000 0.922 161 Q HN 0.283 nan 8.270 nan 0.000 0.445 162 T N 0.993 115.527 114.554 -0.033 0.000 2.915 162 T HA 0.009 4.358 4.350 -0.001 0.000 0.269 162 T C 0.645 175.347 174.700 0.004 0.000 1.071 162 T CA 0.267 62.357 62.100 -0.017 0.000 1.132 162 T CB -0.118 68.737 68.868 -0.023 0.000 0.878 162 T HN 0.142 nan 8.240 nan 0.000 0.479 163 L N 2.586 123.832 121.223 0.037 0.000 2.485 163 L HA 0.147 4.487 4.340 -0.001 0.000 0.275 163 L C -1.938 174.966 176.870 0.057 0.000 1.207 163 L CA -1.604 53.278 54.840 0.069 0.000 0.855 163 L CB -0.040 42.127 42.059 0.179 0.000 1.114 163 L HN 0.031 nan 8.230 nan 0.000 0.485 164 P HA -0.055 nan 4.420 nan 0.000 0.265 164 P C 0.560 177.905 177.300 0.075 0.000 1.187 164 P CA 0.078 63.202 63.100 0.040 0.000 0.766 164 P CB 0.528 32.244 31.700 0.027 0.000 0.820 165 E N 2.149 122.385 120.200 0.060 0.000 2.114 165 E HA -0.286 4.064 4.350 -0.001 0.000 0.199 165 E C 1.350 178.021 176.600 0.118 0.000 1.008 165 E CA 1.389 57.843 56.400 0.088 0.000 0.810 165 E CB 0.105 29.835 29.700 0.049 0.000 0.739 165 E HN 0.480 nan 8.360 nan 0.000 0.456 166 E N 0.194 120.438 120.200 0.074 0.000 2.085 166 E HA -0.207 4.142 4.350 -0.001 0.000 0.194 166 E C 1.818 178.456 176.600 0.064 0.000 0.994 166 E CA 1.360 57.791 56.400 0.052 0.000 0.801 166 E CB -0.445 29.276 29.700 0.034 0.000 0.743 166 E HN 0.332 nan 8.360 nan 0.000 0.453 167 N N 0.392 119.139 118.700 0.080 0.000 2.171 167 N HA -0.130 4.610 4.740 -0.001 0.000 0.184 167 N C 1.670 177.247 175.510 0.111 0.000 1.021 167 N CA 0.843 53.938 53.050 0.076 0.000 0.854 167 N CB -0.485 38.039 38.487 0.061 0.000 0.994 167 N HN 0.193 nan 8.380 nan 0.000 0.426 168 Y N 1.517 121.856 120.300 0.065 0.000 2.181 168 Y HA -0.155 4.395 4.550 -0.000 0.000 0.288 168 Y C 2.140 178.095 175.900 0.091 0.000 1.146 168 Y CA 1.584 59.753 58.100 0.115 0.000 1.164 168 Y CB -0.041 38.488 38.460 0.115 0.000 0.982 168 Y HN 0.127 nan 8.280 nan 0.000 0.515 169 Q N -1.053 118.834 119.800 0.144 0.000 2.079 169 Q HA -0.157 4.182 4.340 -0.001 0.000 0.200 169 Q C 2.328 178.306 176.000 -0.036 0.000 0.974 169 Q CA 1.767 57.596 55.803 0.044 0.000 0.840 169 Q CB -0.218 28.555 28.738 0.059 0.000 0.898 169 Q HN 0.359 nan 8.270 nan 0.000 0.430 170 V N 0.967 120.870 119.914 -0.019 0.000 2.261 170 V HA -0.265 3.854 4.120 -0.001 0.000 0.246 170 V C 2.187 178.261 176.094 -0.033 0.000 1.047 170 V CA 1.642 63.948 62.300 0.009 0.000 1.015 170 V CB -0.539 31.305 31.823 0.035 0.000 0.642 170 V HN 0.337 nan 8.190 nan 0.000 0.446 171 L N 0.347 121.493 121.223 -0.128 0.000 2.012 171 L HA -0.206 4.134 4.340 -0.001 0.000 0.210 171 L C 2.603 179.093 176.870 -0.632 0.000 1.073 171 L CA 2.310 56.977 54.840 -0.287 0.000 0.748 171 L CB -0.732 41.229 42.059 -0.164 0.000 0.891 171 L HN 0.227 nan 8.230 nan 0.000 0.431 172 R N -1.329 118.716 120.500 -0.758 0.000 2.096 172 R HA -0.274 4.066 4.340 -0.001 0.000 0.240 172 R C 2.399 178.489 176.300 -0.350 0.000 1.139 172 R CA 2.308 57.953 56.100 -0.758 0.000 0.952 172 R CB -0.697 29.360 30.300 -0.406 0.000 0.854 172 R HN 0.477 nan 8.270 nan 0.000 0.436 173 F N 1.050 120.824 119.950 -0.293 0.000 2.146 173 F HA -0.181 4.346 4.527 -0.001 0.000 0.298 173 F C 1.912 177.613 175.800 -0.166 0.000 1.096 173 F CA 1.321 59.212 58.000 -0.181 0.000 1.275 173 F CB -0.401 38.519 39.000 -0.134 0.000 1.008 173 F HN 0.114 nan 8.300 nan 0.000 0.480 174 L N -0.070 121.059 121.223 -0.156 0.000 2.017 174 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 174 L C 2.313 178.979 176.870 -0.340 0.000 1.073 174 L CA 2.495 57.188 54.840 -0.245 0.000 0.745 174 L CB -1.411 40.558 42.059 -0.151 0.000 0.894 174 L HN 0.177 nan 8.230 nan 0.000 0.432 175 T N -0.585 113.718 114.554 -0.418 0.000 2.915 175 T HA -0.042 4.308 4.350 -0.001 0.000 0.269 175 T C 1.820 176.317 174.700 -0.338 0.000 1.071 175 T CA 1.014 62.855 62.100 -0.432 0.000 1.132 175 T CB -0.245 68.274 68.868 -0.581 0.000 0.878 175 T HN 0.546 nan 8.240 nan 0.000 0.479 176 A N 0.613 123.251 122.820 -0.304 0.000 1.930 176 A HA -0.010 4.310 4.320 -0.001 0.000 0.217 176 A C 1.927 179.423 177.584 -0.145 0.000 1.175 176 A CA 1.236 53.157 52.037 -0.193 0.000 0.627 176 A CB -0.798 18.116 19.000 -0.142 0.000 0.815 176 A HN 0.567 nan 8.150 nan 0.000 0.443 177 F N 0.489 120.228 119.950 -0.352 0.000 2.206 177 F HA 0.007 4.533 4.527 -0.001 0.000 0.298 177 F C 1.729 177.399 175.800 -0.218 0.000 1.090 177 F CA 1.076 58.898 58.000 -0.297 0.000 1.323 177 F CB -0.272 38.489 39.000 -0.398 0.000 1.028 177 F HN 0.115 nan 8.300 nan 0.000 0.492 178 L N -0.630 120.322 121.223 -0.451 0.000 2.141 178 L HA -0.156 4.184 4.340 -0.001 0.000 0.209 178 L C 2.303 178.954 176.870 -0.365 0.000 1.094 178 L CA 0.745 55.251 54.840 -0.556 0.000 0.763 178 L CB -0.702 40.993 42.059 -0.606 0.000 0.908 178 L HN 0.001 nan 8.230 nan 0.000 0.437 179 V N -0.147 119.605 119.914 -0.270 0.000 2.809 179 V HA -0.251 3.869 4.120 -0.001 0.000 0.256 179 V C 2.409 178.415 176.094 -0.147 0.000 1.080 179 V CA 1.538 63.726 62.300 -0.186 0.000 1.102 179 V CB -0.275 31.455 31.823 -0.154 0.000 0.705 179 V HN 0.555 nan 8.190 nan 0.000 0.475 180 Q N -0.214 119.500 119.800 -0.144 0.000 2.123 180 Q HA -0.171 4.169 4.340 -0.001 0.000 0.199 180 Q C 2.264 178.259 176.000 -0.008 0.000 0.966 180 Q CA 1.560 57.331 55.803 -0.053 0.000 0.845 180 Q CB -0.008 28.736 28.738 0.010 0.000 0.907 180 Q HN 0.455 nan 8.270 nan 0.000 0.439 181 I N 1.658 122.117 120.570 -0.185 0.000 2.179 181 I HA -0.243 3.927 4.170 -0.001 0.000 0.242 181 I C 2.641 178.751 176.117 -0.011 0.000 1.088 181 I CA 1.838 63.066 61.300 -0.121 0.000 1.357 181 I CB -1.425 36.426 38.000 -0.248 0.000 1.051 181 I HN 0.395 nan 8.210 nan 0.000 0.409 182 S N 1.257 116.912 115.700 -0.075 0.000 2.447 182 S HA -0.008 4.461 4.470 -0.001 0.000 0.233 182 S C 2.133 176.693 174.600 -0.068 0.000 1.006 182 S CA 0.747 58.912 58.200 -0.058 0.000 0.957 182 S CB -0.436 62.714 63.200 -0.084 0.000 0.773 182 S HN 0.371 nan 8.310 nan 0.000 0.507 183 A N 1.266 124.026 122.820 -0.101 0.000 2.125 183 A HA -0.048 4.272 4.320 -0.001 0.000 0.219 183 A C 1.606 178.987 177.584 -0.338 0.000 1.156 183 A CA 0.978 52.895 52.037 -0.200 0.000 0.671 183 A CB -0.743 18.110 19.000 -0.246 0.000 0.794 183 A HN 0.764 nan 8.150 nan 0.000 0.459 184 H N -1.075 117.966 119.070 -0.048 0.000 2.507 184 H HA 0.227 4.782 4.556 -0.001 0.000 0.294 184 H C 1.533 176.846 175.328 -0.024 0.000 1.064 184 H CA 0.465 56.493 56.048 -0.032 0.000 1.138 184 H CB 0.293 30.036 29.762 -0.032 0.000 1.515 184 H HN 0.433 nan 8.280 nan 0.000 0.547 185 S N 0.960 116.679 115.700 0.033 0.000 2.402 185 S HA -0.166 4.304 4.470 -0.001 0.000 0.233 185 S C 1.328 175.942 174.600 0.023 0.000 1.030 185 S CA 1.684 59.898 58.200 0.022 0.000 1.003 185 S CB 0.031 63.225 63.200 -0.010 0.000 0.813 185 S HN 0.566 nan 8.310 nan 0.000 0.477 186 D N 1.035 121.444 120.400 0.015 0.000 2.158 186 D HA -0.173 4.467 4.640 -0.001 0.000 0.197 186 D C 2.281 178.599 176.300 0.030 0.000 0.995 186 D CA 1.394 55.404 54.000 0.016 0.000 0.846 186 D CB -0.150 40.654 40.800 0.008 0.000 0.941 186 D HN 0.608 nan 8.370 nan 0.000 0.456 187 Q N 0.138 119.968 119.800 0.051 0.000 2.390 187 Q HA 0.014 4.354 4.340 -0.001 0.000 0.216 187 Q C 1.175 177.201 176.000 0.043 0.000 0.916 187 Q CA 0.711 56.542 55.803 0.046 0.000 0.911 187 Q CB -0.427 28.343 28.738 0.054 0.000 1.035 187 Q HN 0.389 nan 8.270 nan 0.000 0.541 188 N N 0.660 119.393 118.700 0.055 0.000 2.353 188 N HA -0.032 4.708 4.740 -0.001 0.000 0.185 188 N C 0.066 175.605 175.510 0.047 0.000 1.098 188 N CA 0.256 53.335 53.050 0.048 0.000 0.872 188 N CB 0.365 38.880 38.487 0.046 0.000 0.970 188 N HN -0.082 nan 8.380 nan 0.000 0.467 189 K N -1.289 119.135 120.400 0.041 0.000 3.529 189 K HA -0.132 4.187 4.320 -0.001 0.000 0.313 189 K C -0.637 175.986 176.600 0.039 0.000 1.316 189 K CA 0.868 57.175 56.287 0.034 0.000 0.988 189 K CB -1.932 30.587 32.500 0.032 0.000 1.252 189 K HN 0.381 nan 8.250 nan 0.000 0.438 190 M N 1.465 121.095 119.600 0.049 0.000 2.852 190 M HA 0.140 4.619 4.480 -0.001 0.000 0.321 190 M C 0.782 177.100 176.300 0.030 0.000 1.337 190 M CA -0.021 55.315 55.300 0.060 0.000 1.406 190 M CB 0.154 32.816 32.600 0.103 0.000 1.152 190 M HN 0.066 nan 8.290 nan 0.000 0.508 191 T N 1.134 115.699 114.554 0.018 0.000 2.701 191 T HA 0.095 4.445 4.350 -0.001 0.000 0.303 191 T C 1.591 176.282 174.700 -0.016 0.000 1.030 191 T CA -0.044 62.053 62.100 -0.005 0.000 1.010 191 T CB 0.668 69.534 68.868 -0.002 0.000 1.007 191 T HN 0.563 nan 8.240 nan 0.000 0.532 192 N N 0.737 119.411 118.700 -0.043 0.000 2.104 192 N HA -0.091 4.648 4.740 -0.001 0.000 0.190 192 N C 2.016 177.511 175.510 -0.024 0.000 1.024 192 N CA 1.721 54.736 53.050 -0.058 0.000 0.853 192 N CB -0.958 37.472 38.487 -0.094 0.000 1.008 192 N HN 0.612 nan 8.380 nan 0.000 0.424 193 T N 1.660 116.210 114.554 -0.007 0.000 2.652 193 T HA -0.091 4.259 4.350 -0.001 0.000 0.267 193 T C 1.604 176.326 174.700 0.035 0.000 1.039 193 T CA 1.119 63.230 62.100 0.017 0.000 1.153 193 T CB -0.343 68.537 68.868 0.020 0.000 0.863 193 T HN 0.235 nan 8.240 nan 0.000 0.428 194 N N 1.273 119.996 118.700 0.038 0.000 2.094 194 N HA -0.044 4.695 4.740 -0.001 0.000 0.191 194 N C 1.844 177.408 175.510 0.090 0.000 1.023 194 N CA 0.982 54.066 53.050 0.057 0.000 0.857 194 N CB -0.597 37.923 38.487 0.054 0.000 1.013 194 N HN 0.360 nan 8.380 nan 0.000 0.426 195 L N 0.342 121.622 121.223 0.094 0.000 2.056 195 L HA -0.069 4.271 4.340 -0.001 0.000 0.207 195 L C 2.409 179.402 176.870 0.205 0.000 1.078 195 L CA 1.004 55.947 54.840 0.171 0.000 0.749 195 L CB -0.483 41.609 42.059 0.056 0.000 0.901 195 L HN 0.100 nan 8.230 nan 0.000 0.433 196 A N -0.147 122.731 122.820 0.098 0.000 1.908 196 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 196 A C 2.323 179.978 177.584 0.119 0.000 1.181 196 A CA 1.940 54.039 52.037 0.103 0.000 0.627 196 A CB -0.910 18.122 19.000 0.053 0.000 0.818 196 A HN 0.204 nan 8.150 nan 0.000 0.445 197 V N 0.201 120.169 119.914 0.090 0.000 2.469 197 V HA -0.241 3.878 4.120 -0.001 0.000 0.251 197 V C 2.620 178.750 176.094 0.060 0.000 1.064 197 V CA 2.061 64.405 62.300 0.073 0.000 1.066 197 V CB -0.735 31.120 31.823 0.054 0.000 0.667 197 V HN 0.645 nan 8.190 nan 0.000 0.461 198 V N -4.381 115.565 119.914 0.053 0.000 2.992 198 V HA 0.084 4.203 4.120 -0.001 0.000 0.250 198 V C 2.073 178.077 176.094 -0.150 0.000 1.090 198 V CA 1.071 63.339 62.300 -0.054 0.000 1.101 198 V CB -0.659 31.105 31.823 -0.099 0.000 0.743 198 V HN 0.334 nan 8.190 nan 0.000 0.468 199 F N 2.405 122.357 119.950 0.004 0.000 2.317 199 F HA 0.382 4.909 4.527 0.001 0.000 0.293 199 F C 2.644 178.478 175.800 0.058 0.000 1.085 199 F CA 1.179 59.180 58.000 0.002 0.000 1.390 199 F CB -0.946 38.010 39.000 -0.073 0.000 1.077 199 F HN 0.240 nan 8.300 nan 0.000 0.517 200 G N 1.615 110.550 108.800 0.225 0.000 2.649 200 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.220 200 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.220 200 G C -0.733 174.295 174.900 0.214 0.000 1.189 200 G CA 1.206 46.424 45.100 0.196 0.000 0.777 200 G HN 0.221 nan 8.290 nan 0.000 0.602 201 P HA -0.004 nan 4.420 nan 0.000 0.222 201 P C 1.342 178.812 177.300 0.284 0.000 1.147 201 P CA 0.859 64.084 63.100 0.208 0.000 0.790 201 P CB 0.070 31.837 31.700 0.112 0.000 0.780 202 N N -1.418 117.430 118.700 0.247 0.000 2.280 202 N HA 0.078 4.818 4.740 -0.001 0.000 0.192 202 N C 0.993 176.763 175.510 0.433 0.000 1.109 202 N CA 0.384 53.624 53.050 0.317 0.000 0.855 202 N CB 0.126 38.707 38.487 0.156 0.000 0.974 202 N HN 0.127 nan 8.380 nan 0.000 0.482 203 L N 0.515 121.939 121.223 0.334 0.000 2.515 203 L HA 0.357 4.696 4.340 -0.001 0.000 0.223 203 L C 0.576 177.468 176.870 0.036 0.000 1.079 203 L CA 0.419 55.374 54.840 0.193 0.000 0.857 203 L CB -0.682 41.489 42.059 0.186 0.000 1.050 203 L HN -0.042 nan 8.230 nan 0.000 0.476 204 L N -1.537 119.759 121.223 0.121 0.000 2.592 204 L HA 0.583 4.922 4.340 -0.001 0.000 0.258 204 L C -1.468 175.574 176.870 0.287 0.000 0.926 204 L CA -0.966 53.859 54.840 -0.025 0.000 0.885 204 L CB 0.655 42.763 42.059 0.081 0.000 1.380 204 L HN 0.217 nan 8.230 nan 0.000 0.415 217 N N 2.153 120.892 118.700 0.065 0.000 2.043 217 N HA -0.206 4.534 4.740 -0.001 0.000 0.195 217 N C 0.135 175.684 175.510 0.065 0.000 1.052 217 N CA 3.206 56.292 53.050 0.061 0.000 0.891 217 N CB -2.595 35.922 38.487 0.050 0.000 1.078 217 N HN 0.813 nan 8.380 nan 0.000 0.532 218 P HA -0.060 nan 4.420 nan 0.000 0.216 218 P C 1.306 178.633 177.300 0.046 0.000 1.150 218 P CA 1.145 64.264 63.100 0.032 0.000 0.843 218 P CB -0.227 31.450 31.700 -0.037 0.000 0.787 219 I N -0.260 120.344 120.570 0.058 0.000 2.252 219 I HA -0.226 3.944 4.170 -0.001 0.000 0.245 219 I C 2.066 178.272 176.117 0.148 0.000 1.102 219 I CA 1.357 62.722 61.300 0.109 0.000 1.385 219 I CB -0.692 37.390 38.000 0.137 0.000 1.064 219 I HN -0.093 nan 8.210 nan 0.000 0.414 220 N N 0.184 118.956 118.700 0.119 0.000 2.244 220 N HA -0.123 4.617 4.740 -0.001 0.000 0.183 220 N C 1.813 177.386 175.510 0.106 0.000 1.016 220 N CA 1.496 54.612 53.050 0.110 0.000 0.866 220 N CB -0.699 37.843 38.487 0.092 0.000 0.980 220 N HN 0.287 nan 8.380 nan 0.000 0.430 221 T N 0.724 115.348 114.554 0.116 0.000 2.746 221 T HA -0.101 4.248 4.350 -0.001 0.000 0.267 221 T C 1.580 176.365 174.700 0.142 0.000 1.039 221 T CA 0.714 62.898 62.100 0.140 0.000 1.142 221 T CB -0.412 68.555 68.868 0.164 0.000 0.866 221 T HN 0.197 nan 8.240 nan 0.000 0.444 222 F N 2.016 121.913 119.950 -0.090 0.000 2.171 222 F HA -0.114 4.413 4.527 -0.001 0.000 0.300 222 F C 2.371 178.162 175.800 -0.014 0.000 1.090 222 F CA 1.141 58.987 58.000 -0.257 0.000 1.293 222 F CB -0.718 38.032 39.000 -0.417 0.000 1.013 222 F HN 0.069 nan 8.300 nan 0.000 0.486 223 T N 0.132 114.669 114.554 -0.029 0.000 2.821 223 T HA -0.198 4.151 4.350 -0.001 0.000 0.267 223 T C 2.007 176.651 174.700 -0.094 0.000 1.046 223 T CA 1.530 63.585 62.100 -0.074 0.000 1.139 223 T CB -0.267 68.636 68.868 0.058 0.000 0.871 223 T HN 0.253 nan 8.240 nan 0.000 0.454 224 K N 0.270 120.659 120.400 -0.018 0.000 2.097 224 K HA -0.067 4.252 4.320 -0.001 0.000 0.205 224 K C 2.042 178.608 176.600 -0.057 0.000 1.050 224 K CA 0.950 57.222 56.287 -0.026 0.000 0.938 224 K CB -0.306 32.210 32.500 0.027 0.000 0.718 224 K HN 0.312 nan 8.250 nan 0.000 0.442 225 F N 1.773 121.630 119.950 -0.156 0.000 2.126 225 F HA -0.179 4.347 4.527 -0.001 0.000 0.299 225 F C 1.616 177.315 175.800 -0.167 0.000 1.096 225 F CA 1.355 59.294 58.000 -0.101 0.000 1.255 225 F CB -0.115 38.879 39.000 -0.009 0.000 0.997 225 F HN -0.036 nan 8.300 nan 0.000 0.479 226 L N -0.199 120.873 121.223 -0.252 0.000 2.046 226 L HA -0.254 4.086 4.340 -0.001 0.000 0.208 226 L C 2.464 179.226 176.870 -0.180 0.000 1.077 226 L CA 1.291 55.995 54.840 -0.226 0.000 0.747 226 L CB -0.806 41.140 42.059 -0.189 0.000 0.896 226 L HN 0.244 nan 8.230 nan 0.000 0.432 227 L N -0.827 120.272 121.223 -0.206 0.000 2.056 227 L HA -0.194 4.145 4.340 -0.001 0.000 0.207 227 L C 2.251 178.967 176.870 -0.257 0.000 1.078 227 L CA 0.969 55.687 54.840 -0.203 0.000 0.749 227 L CB -0.744 41.200 42.059 -0.192 0.000 0.901 227 L HN 0.240 nan 8.230 nan 0.000 0.433 228 D N -0.268 119.909 120.400 -0.373 0.000 2.158 228 D HA -0.178 4.462 4.640 -0.001 0.000 0.197 228 D C 1.112 177.022 176.300 -0.650 0.000 0.995 228 D CA 1.574 55.246 54.000 -0.547 0.000 0.846 228 D CB -0.187 40.146 40.800 -0.779 0.000 0.941 228 D HN 0.520 nan 8.370 nan 0.000 0.456 229 H N -0.148 118.718 119.070 -0.339 0.000 2.490 229 H HA 0.187 4.743 4.556 -0.000 0.000 0.285 229 H C 1.422 176.642 175.328 -0.180 0.000 1.127 229 H CA -0.348 55.517 56.048 -0.306 0.000 0.993 229 H CB 0.715 30.148 29.762 -0.548 0.000 1.653 229 H HN -0.086 nan 8.280 nan 0.000 0.557 230 Q N 1.076 120.855 119.800 -0.035 0.000 2.030 230 Q HA -0.129 4.210 4.340 -0.001 0.000 0.204 230 Q C 2.328 178.408 176.000 0.135 0.000 0.986 230 Q CA 1.927 57.789 55.803 0.099 0.000 0.843 230 Q CB -0.366 28.378 28.738 0.010 0.000 0.904 230 Q HN 0.719 nan 8.270 nan 0.000 0.420 231 G N 0.612 109.445 108.800 0.054 0.000 2.469 231 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.219 231 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.219 231 G C 1.287 176.217 174.900 0.050 0.000 1.150 231 G CA 1.015 46.146 45.100 0.052 0.000 0.763 231 G HN 0.482 nan 8.290 nan 0.000 0.561 232 E N -0.310 119.905 120.200 0.024 0.000 2.107 232 E HA 0.059 4.409 4.350 -0.001 0.000 0.191 232 E C 2.507 179.085 176.600 -0.035 0.000 0.982 232 E CA 0.361 56.759 56.400 -0.004 0.000 0.809 232 E CB -0.073 29.611 29.700 -0.026 0.000 0.756 232 E HN 0.397 nan 8.360 nan 0.000 0.459 233 L N -0.558 120.611 121.223 -0.090 0.000 2.307 233 L HA 0.104 4.443 4.340 -0.001 0.000 0.211 233 L C 0.274 176.879 176.870 -0.441 0.000 1.099 233 L CA 0.319 54.974 54.840 -0.309 0.000 0.816 233 L CB 0.258 42.007 42.059 -0.517 0.000 0.952 233 L HN -0.012 nan 8.230 nan 0.000 0.455 234 F N 0.000 119.981 119.950 0.052 0.000 2.286 234 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 234 F CA 0.000 58.042 58.000 0.070 0.000 1.383 234 F CB 0.000 38.957 39.000 -0.072 0.000 1.145 234 F HN 0.000 nan 8.300 nan 0.000 0.574