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 2rad_1_B DATA FIRST_RESID 38 DATA SEQUENCE NTNQIAKWLE AHAKPLKTTN PTASLNDLKP LKNXVGSASI VGLGEATHGA DATA SEQUENCE HEVFTXKHRI VKYLVSEKGF TNLVLEEGWD RALELDRYVL TGKGNPSQHL DATA SEQUENCE TPVFKTKEXL DLLDWIRQYN ANPKHKSKVR VIGXDIQSVN ENVYNNIIEY DATA SEQUENCE IKANNSKLLP RVEEKIKGLI PVTKDXNTFE SLTKEEKEKY VLDAKTISAL DATA SEQUENCE LEENKSYLNG KSKEFAWIKQ NARIIEQFTT XLATPPDKPA DFYLKHDIAX DATA SEQUENCE YENAKWTEEH LGKTIVWGHN GHVSKTNXLS FIYPKVAGQH LAEYYGKRYV DATA SEQUENCE SIGTSVYEGQ YNVKNSDGEF GPYGTLKSDD PNSYNYIFGQ VKKDQFFIDL DATA SEQUENCE RKANGVTKTW LNEQHPIFAG ITTEGPDIPK TVDISLGKAF DILVQIQKVS DATA SEQUENCE PSQVH 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 38 N HA 0.000 nan 4.740 nan 0.000 0.220 38 N C 0.000 175.474 175.510 -0.060 0.000 1.280 38 N CA 0.000 53.020 53.050 -0.051 0.000 0.885 38 N CB 0.000 38.454 38.487 -0.055 0.000 1.341 39 T N -0.401 114.104 114.554 -0.082 0.000 3.714 39 T HA 0.334 4.637 4.350 -0.079 0.000 0.309 39 T C -0.517 174.097 174.700 -0.142 0.000 0.958 39 T CA -0.275 61.771 62.100 -0.090 0.000 1.010 39 T CB -0.762 68.065 68.868 -0.068 0.000 1.202 39 T HN 0.517 nan 8.240 nan 0.000 0.476 40 N N 1.571 120.168 118.700 -0.172 0.000 2.370 40 N HA 0.045 4.738 4.740 -0.079 0.000 0.198 40 N C 1.811 177.194 175.510 -0.212 0.000 1.156 40 N CA 0.193 53.086 53.050 -0.262 0.000 0.839 40 N CB 0.280 38.612 38.487 -0.257 0.000 0.989 40 N HN 0.588 nan 8.380 nan 0.000 0.468 41 Q N -0.123 119.589 119.800 -0.146 0.000 2.181 41 Q HA -0.070 4.223 4.340 -0.079 0.000 0.205 41 Q C 0.326 176.265 176.000 -0.103 0.000 0.980 41 Q CA 1.142 56.880 55.803 -0.108 0.000 0.862 41 Q CB -0.191 28.501 28.738 -0.077 0.000 0.905 41 Q HN 0.232 nan 8.270 nan 0.000 0.429 42 I N 1.312 121.813 120.570 -0.115 0.000 2.330 42 I HA 0.217 4.340 4.170 -0.079 0.000 0.280 42 I C 0.269 176.340 176.117 -0.076 0.000 1.069 42 I CA -0.017 61.244 61.300 -0.065 0.000 1.873 42 I CB -0.978 36.991 38.000 -0.053 0.000 1.476 42 I HN 0.291 nan 8.210 nan 0.000 0.813 43 A N 2.462 125.220 122.820 -0.102 0.000 2.503 43 A HA 0.200 4.473 4.320 -0.079 0.000 0.263 43 A C 1.792 179.330 177.584 -0.076 0.000 1.258 43 A CA -0.143 51.815 52.037 -0.131 0.000 0.936 43 A CB 0.155 19.037 19.000 -0.196 0.000 1.070 43 A HN 0.341 nan 8.150 nan 0.000 0.522 44 K N -1.575 118.810 120.400 -0.024 0.000 2.262 44 K HA -0.054 4.218 4.320 -0.079 0.000 0.200 44 K C 1.522 178.134 176.600 0.020 0.000 1.049 44 K CA 0.756 57.031 56.287 -0.020 0.000 0.979 44 K CB -0.078 32.419 32.500 -0.006 0.000 0.773 44 K HN 0.671 nan 8.250 nan 0.000 0.474 45 W N 1.281 122.533 121.300 -0.081 0.000 2.402 45 W HA -0.110 4.517 4.660 -0.056 0.000 0.286 45 W C 1.279 177.780 176.519 -0.030 0.000 1.221 45 W CA 0.669 57.960 57.345 -0.090 0.000 1.257 45 W CB 0.035 29.397 29.460 -0.164 0.000 1.120 45 W HN -0.081 nan 8.180 nan 0.000 0.551 46 L N 0.887 122.143 121.223 0.055 0.000 2.610 46 L HA 0.049 4.341 4.340 -0.079 0.000 0.232 46 L C 1.521 178.282 176.870 -0.181 0.000 1.149 46 L CA 1.597 56.416 54.840 -0.036 0.000 0.872 46 L CB -0.442 41.652 42.059 0.059 0.000 0.992 46 L HN 0.038 nan 8.230 nan 0.000 0.447 47 E N -2.397 117.679 120.200 -0.207 0.000 2.606 47 E HA 0.248 4.551 4.350 -0.079 0.000 0.224 47 E C 1.486 177.959 176.600 -0.211 0.000 0.930 47 E CA 0.604 56.859 56.400 -0.241 0.000 1.125 47 E CB 0.720 30.295 29.700 -0.208 0.000 1.123 47 E HN 0.372 nan 8.360 nan 0.000 0.522 48 A N -0.110 122.598 122.820 -0.187 0.000 2.140 48 A HA 0.054 4.327 4.320 -0.079 0.000 0.209 48 A C 1.173 178.618 177.584 -0.231 0.000 1.181 48 A CA 0.474 52.425 52.037 -0.143 0.000 0.824 48 A CB -0.120 18.863 19.000 -0.028 0.000 0.879 48 A HN 0.045 nan 8.150 nan 0.000 0.480 49 H N -0.565 118.178 119.070 -0.545 0.000 2.652 49 H HA 0.513 5.020 4.556 -0.081 0.000 0.274 49 H C 0.741 175.788 175.328 -0.469 0.000 1.021 49 H CA -0.074 55.603 56.048 -0.617 0.000 1.187 49 H CB 0.354 29.390 29.762 -1.210 0.000 1.505 49 H HN 0.398 nan 8.280 nan 0.000 0.530 50 A N 1.623 124.280 122.820 -0.271 0.000 2.395 50 A HA 0.199 4.472 4.320 -0.079 0.000 0.286 50 A C -0.011 177.442 177.584 -0.219 0.000 1.193 50 A CA -0.429 51.523 52.037 -0.141 0.000 0.852 50 A CB 0.023 18.869 19.000 -0.256 0.000 1.118 50 A HN 0.043 nan 8.150 nan 0.000 0.524 51 K N 4.731 124.914 120.400 -0.361 0.000 2.316 51 K HA 0.262 4.535 4.320 -0.079 0.000 0.289 51 K C -2.643 173.784 176.600 -0.288 0.000 1.070 51 K CA -2.148 53.821 56.287 -0.530 0.000 0.928 51 K CB 0.958 32.692 32.500 -1.276 0.000 1.039 51 K HN 0.493 nan 8.250 nan 0.000 0.480 52 P HA 0.043 nan 4.420 nan 0.000 0.271 52 P C -0.586 176.757 177.300 0.071 0.000 1.220 52 P CA -0.510 62.588 63.100 -0.003 0.000 0.768 52 P CB 0.683 32.359 31.700 -0.040 0.000 0.848 53 L N 5.013 126.311 121.223 0.124 0.000 2.295 53 L HA 0.251 4.544 4.340 -0.079 0.000 0.281 53 L C 1.564 178.474 176.870 0.066 0.000 1.018 53 L CA -0.345 54.566 54.840 0.118 0.000 0.841 53 L CB 0.646 42.789 42.059 0.140 0.000 1.218 53 L HN 0.344 nan 8.230 nan 0.000 0.424 54 K N 1.008 121.432 120.400 0.040 0.000 1.970 54 K HA -0.098 4.175 4.320 -0.079 0.000 0.225 54 K C 0.641 177.255 176.600 0.024 0.000 1.045 54 K CA 1.524 57.826 56.287 0.025 0.000 1.002 54 K CB -0.043 32.466 32.500 0.015 0.000 0.743 54 K HN 0.562 nan 8.250 nan 0.000 0.445 55 T N -1.370 113.193 114.554 0.014 0.000 2.940 55 T HA 0.113 4.416 4.350 -0.079 0.000 0.288 55 T C 0.549 175.250 174.700 0.002 0.000 1.033 55 T CA -0.482 61.626 62.100 0.013 0.000 1.033 55 T CB 1.779 70.652 68.868 0.009 0.000 1.079 55 T HN 0.224 nan 8.240 nan 0.000 0.496 56 T N 2.379 116.939 114.554 0.010 0.000 3.086 56 T HA 0.182 4.485 4.350 -0.079 0.000 0.250 56 T C 0.625 175.316 174.700 -0.015 0.000 1.074 56 T CA -0.332 61.767 62.100 -0.002 0.000 0.988 56 T CB -0.638 68.244 68.868 0.024 0.000 0.988 56 T HN 0.538 nan 8.240 nan 0.000 0.530 57 N N 2.231 120.924 118.700 -0.012 0.000 2.475 57 N HA 0.135 4.828 4.740 -0.079 0.000 0.267 57 N C -2.160 173.290 175.510 -0.100 0.000 1.169 57 N CA -1.511 51.521 53.050 -0.030 0.000 0.947 57 N CB 1.840 40.323 38.487 -0.006 0.000 1.061 57 N HN 0.069 nan 8.380 nan 0.000 0.466 58 P HA -0.036 nan 4.420 nan 0.000 0.236 58 P C 0.397 177.541 177.300 -0.260 0.000 1.172 58 P CA 1.189 64.070 63.100 -0.365 0.000 0.759 58 P CB 0.122 31.362 31.700 -0.767 0.000 0.843 59 T N -5.106 109.370 114.554 -0.131 0.000 3.174 59 T HA 0.571 4.874 4.350 -0.079 0.000 0.269 59 T C 0.752 175.438 174.700 -0.024 0.000 1.017 59 T CA -0.461 61.603 62.100 -0.060 0.000 0.899 59 T CB -0.222 68.636 68.868 -0.017 0.000 1.077 59 T HN -0.045 nan 8.240 nan 0.000 0.552 60 A N 1.878 124.677 122.820 -0.035 0.000 2.325 60 A HA 0.549 4.822 4.320 -0.079 0.000 0.260 60 A C 1.820 179.407 177.584 0.005 0.000 1.133 60 A CA 0.107 52.137 52.037 -0.012 0.000 0.801 60 A CB 0.002 18.991 19.000 -0.019 0.000 1.092 60 A HN 0.610 nan 8.150 nan 0.000 0.504 61 S N -1.628 114.082 115.700 0.018 0.000 2.603 61 S HA 0.086 4.508 4.470 -0.079 0.000 0.229 61 S C 0.656 175.285 174.600 0.049 0.000 0.972 61 S CA 0.893 59.116 58.200 0.037 0.000 0.935 61 S CB -0.582 62.641 63.200 0.038 0.000 0.769 61 S HN 1.292 nan 8.310 nan 0.000 0.536 62 L N 0.726 121.966 121.223 0.027 0.000 4.429 62 L HA -0.196 4.097 4.340 -0.079 0.000 0.422 62 L C 1.179 178.081 176.870 0.054 0.000 1.149 62 L CA 0.819 55.687 54.840 0.047 0.000 0.972 62 L CB -2.318 39.812 42.059 0.119 0.000 2.059 62 L HN 0.457 nan 8.230 nan 0.000 0.870 63 N N -0.202 118.516 118.700 0.029 0.000 2.405 63 N HA -0.017 4.676 4.740 -0.079 0.000 0.175 63 N C 1.086 176.598 175.510 0.003 0.000 1.051 63 N CA 0.966 54.035 53.050 0.032 0.000 0.899 63 N CB 0.262 38.772 38.487 0.038 0.000 1.000 63 N HN 0.694 nan 8.380 nan 0.000 0.451 64 D N 0.308 120.701 120.400 -0.012 0.000 2.363 64 D HA -0.077 4.516 4.640 -0.079 0.000 0.220 64 D C 1.651 177.951 176.300 -0.001 0.000 0.994 64 D CA 0.230 54.238 54.000 0.013 0.000 0.890 64 D CB -0.306 40.511 40.800 0.028 0.000 0.906 64 D HN 0.277 nan 8.370 nan 0.000 0.530 65 L N -0.146 120.969 121.223 -0.181 0.000 2.592 65 L HA 0.126 4.419 4.340 -0.079 0.000 0.227 65 L C 2.260 178.756 176.870 -0.624 0.000 1.127 65 L CA -0.010 54.511 54.840 -0.531 0.000 0.884 65 L CB 0.026 41.580 42.059 -0.842 0.000 1.065 65 L HN -0.164 nan 8.230 nan 0.000 0.457 66 K N 0.818 121.086 120.400 -0.220 0.000 2.103 66 K HA -0.138 4.135 4.320 -0.079 0.000 0.207 66 K C -0.645 175.973 176.600 0.030 0.000 1.048 66 K CA 1.201 57.469 56.287 -0.030 0.000 0.930 66 K CB -1.067 31.473 32.500 0.067 0.000 0.716 66 K HN 0.306 nan 8.250 nan 0.000 0.444 67 P HA -0.130 nan 4.420 nan 0.000 0.231 67 P C 1.188 178.603 177.300 0.192 0.000 1.158 67 P CA 0.973 64.173 63.100 0.168 0.000 0.763 67 P CB -0.029 31.785 31.700 0.189 0.000 0.805 68 L N -0.433 120.810 121.223 0.033 0.000 2.109 68 L HA -0.099 4.194 4.340 -0.079 0.000 0.207 68 L C 2.783 179.737 176.870 0.140 0.000 1.086 68 L CA 1.197 56.026 54.840 -0.019 0.000 0.760 68 L CB -0.640 41.217 42.059 -0.337 0.000 0.910 68 L HN -0.068 nan 8.230 nan 0.000 0.437 69 K N 0.346 120.893 120.400 0.245 0.000 2.030 69 K HA -0.213 4.059 4.320 -0.079 0.000 0.222 69 K C 0.802 177.495 176.600 0.155 0.000 1.056 69 K CA 1.531 57.967 56.287 0.249 0.000 0.957 69 K CB -0.212 32.426 32.500 0.230 0.000 0.727 69 K HN 0.322 nan 8.250 nan 0.000 0.452 73 G N 2.050 110.915 108.800 0.108 0.000 2.556 73 G HA2 -0.327 3.586 3.960 -0.079 0.000 0.283 73 G HA3 -0.327 3.586 3.960 -0.079 0.000 0.283 73 G C 0.704 175.659 174.900 0.092 0.000 1.177 73 G CA 1.113 46.268 45.100 0.092 0.000 0.978 73 G HN 1.719 nan 8.290 nan 0.000 0.554 74 S N 0.645 116.389 115.700 0.074 0.000 2.573 74 S HA 0.688 5.110 4.470 -0.079 0.000 0.244 74 S C 0.965 175.604 174.600 0.066 0.000 0.984 74 S CA 1.046 59.278 58.200 0.054 0.000 1.001 74 S CB 0.159 63.381 63.200 0.037 0.000 0.788 74 S HN 2.137 nan 8.310 nan 0.000 0.456 75 A N 1.219 124.110 122.820 0.118 0.000 2.547 75 A HA 0.458 4.731 4.320 -0.079 0.000 0.233 75 A C 1.166 178.830 177.584 0.133 0.000 1.067 75 A CA -0.006 52.121 52.037 0.150 0.000 0.763 75 A CB 0.093 19.207 19.000 0.189 0.000 1.007 75 A HN 0.480 nan 8.150 nan 0.000 0.506 76 S N 0.148 115.910 115.700 0.103 0.000 2.506 76 S HA 0.274 4.697 4.470 -0.079 0.000 0.219 76 S C 0.377 175.047 174.600 0.117 0.000 1.031 76 S CA 0.326 58.538 58.200 0.020 0.000 0.911 76 S CB -0.032 63.187 63.200 0.032 0.000 0.812 76 S HN 0.662 nan 8.310 nan 0.000 0.497 77 I N 1.215 121.883 120.570 0.165 0.000 2.722 77 I HA 0.509 4.631 4.170 -0.079 0.000 0.295 77 I C -2.032 174.252 176.117 0.278 0.000 1.161 77 I CA -0.792 60.628 61.300 0.200 0.000 1.032 77 I CB 2.042 39.941 38.000 -0.168 0.000 1.244 77 I HN -0.196 nan 8.210 nan 0.000 0.421 78 V N 5.750 125.771 119.914 0.178 0.000 2.686 78 V HA 0.620 4.693 4.120 -0.079 0.000 0.306 78 V C 0.264 176.419 176.094 0.101 0.000 1.065 78 V CA -0.551 61.753 62.300 0.008 0.000 0.894 78 V CB 1.731 33.373 31.823 -0.301 0.000 1.004 78 V HN 0.857 nan 8.190 nan 0.000 0.424 79 G N 3.207 112.091 108.800 0.142 0.000 2.353 79 G HA2 0.570 4.482 3.960 -0.079 0.000 0.284 79 G HA3 0.570 4.482 3.960 -0.079 0.000 0.284 79 G C -1.136 173.744 174.900 -0.034 0.000 1.172 79 G CA -0.283 44.930 45.100 0.187 0.000 0.854 79 G HN 0.560 nan 8.290 nan 0.000 0.485 80 L N 3.326 124.509 121.223 -0.066 0.000 2.401 80 L HA 0.615 4.908 4.340 -0.079 0.000 0.263 80 L C 0.617 177.311 176.870 -0.294 0.000 1.004 80 L CA -0.300 54.400 54.840 -0.234 0.000 0.881 80 L CB 1.083 42.984 42.059 -0.263 0.000 1.219 80 L HN 0.600 nan 8.230 nan 0.000 0.441 81 G N 2.837 111.449 108.800 -0.314 0.000 2.477 81 G HA2 0.560 4.473 3.960 -0.079 0.000 0.304 81 G HA3 0.560 4.473 3.960 -0.079 0.000 0.304 81 G C -1.059 173.577 174.900 -0.440 0.000 1.175 81 G CA -0.426 44.493 45.100 -0.300 0.000 0.907 81 G HN 0.612 nan 8.290 nan 0.000 0.509 82 E N 0.210 120.152 120.200 -0.429 0.000 2.218 82 E HA 0.522 4.825 4.350 -0.079 0.000 0.263 82 E C 0.655 176.905 176.600 -0.583 0.000 0.879 82 E CA -0.707 55.379 56.400 -0.522 0.000 0.762 82 E CB 1.781 31.145 29.700 -0.559 0.000 1.166 82 E HN 0.397 nan 8.360 nan 0.000 0.415 83 A N 3.357 125.924 122.820 -0.421 0.000 2.093 83 A HA -0.120 4.152 4.320 -0.079 0.000 0.222 83 A C 1.177 178.537 177.584 -0.372 0.000 1.162 83 A CA 2.036 53.906 52.037 -0.279 0.000 0.655 83 A CB -0.203 18.735 19.000 -0.104 0.000 0.805 83 A HN 0.690 nan 8.150 nan 0.000 0.461 84 T N -3.379 110.884 114.554 -0.486 0.000 2.886 84 T HA 0.366 4.668 4.350 -0.079 0.000 0.330 84 T C -0.578 173.865 174.700 -0.428 0.000 1.488 84 T CA -0.626 61.239 62.100 -0.393 0.000 1.054 84 T CB 0.608 69.372 68.868 -0.173 0.000 1.348 84 T HN 0.227 nan 8.240 nan 0.000 0.489 85 H N 2.066 121.031 119.070 -0.174 0.000 2.669 85 H HA 0.325 4.834 4.556 -0.078 0.000 0.297 85 H C 1.276 176.588 175.328 -0.026 0.000 1.071 85 H CA 0.751 56.703 56.048 -0.160 0.000 1.182 85 H CB 0.106 29.780 29.762 -0.147 0.000 1.343 85 H HN 0.722 nan 8.280 nan 0.000 0.582 86 G N -0.215 108.620 108.800 0.059 0.000 5.542 86 G HA2 0.338 4.251 3.960 -0.079 0.000 0.207 86 G HA3 0.338 4.251 3.960 -0.079 0.000 0.207 86 G C -0.372 174.641 174.900 0.188 0.000 0.764 86 G CA 0.041 45.318 45.100 0.295 0.000 0.692 86 G HN 0.335 nan 8.290 nan 0.000 0.330 87 A N 0.353 123.145 122.820 -0.047 0.000 2.271 87 A HA 0.614 4.887 4.320 -0.079 0.000 0.317 87 A C 0.916 178.539 177.584 0.066 0.000 1.245 87 A CA -0.408 51.649 52.037 0.033 0.000 0.857 87 A CB 0.631 19.599 19.000 -0.054 0.000 1.175 87 A HN 0.389 nan 8.150 nan 0.000 0.512 88 H N 2.071 121.215 119.070 0.123 0.000 2.267 88 H HA -0.166 4.342 4.556 -0.080 0.000 0.297 88 H C 1.174 176.592 175.328 0.151 0.000 1.080 88 H CA 2.680 58.844 56.048 0.194 0.000 1.278 88 H CB 0.206 30.047 29.762 0.132 0.000 1.365 88 H HN 0.842 nan 8.280 nan 0.000 0.489 89 E N 0.115 120.424 120.200 0.181 0.000 2.118 89 E HA -0.101 4.202 4.350 -0.079 0.000 0.195 89 E C 2.599 179.173 176.600 -0.042 0.000 0.992 89 E CA 1.103 57.548 56.400 0.075 0.000 0.804 89 E CB -0.175 29.588 29.700 0.105 0.000 0.741 89 E HN 0.256 nan 8.360 nan 0.000 0.458 90 V N 0.164 120.025 119.914 -0.089 0.000 2.427 90 V HA -0.206 3.867 4.120 -0.079 0.000 0.248 90 V C 1.663 177.673 176.094 -0.141 0.000 1.051 90 V CA 1.392 63.577 62.300 -0.192 0.000 1.048 90 V CB -0.436 31.198 31.823 -0.315 0.000 0.666 90 V HN 0.218 nan 8.190 nan 0.000 0.456 91 F N 1.087 121.027 119.950 -0.016 0.000 2.293 91 F HA -0.043 4.437 4.527 -0.078 0.000 0.300 91 F C 1.814 177.686 175.800 0.121 0.000 1.086 91 F CA 0.800 58.880 58.000 0.133 0.000 1.375 91 F CB -1.039 38.088 39.000 0.211 0.000 1.045 91 F HN 0.306 nan 8.300 nan 0.000 0.516 95 H N 3.081 122.197 119.070 0.078 0.000 2.387 95 H HA 0.034 4.543 4.556 -0.078 0.000 0.299 95 H C 1.617 176.874 175.328 -0.117 0.000 1.099 95 H CA 1.831 57.950 56.048 0.119 0.000 1.315 95 H CB 0.377 30.186 29.762 0.079 0.000 1.380 95 H HN 0.135 nan 8.280 nan 0.000 0.513 96 R N -0.338 120.210 120.500 0.081 0.000 2.073 96 R HA -0.027 4.266 4.340 -0.079 0.000 0.229 96 R C 2.783 179.034 176.300 -0.082 0.000 1.120 96 R CA 1.290 57.355 56.100 -0.058 0.000 0.967 96 R CB -0.077 30.163 30.300 -0.101 0.000 0.862 96 R HN 0.329 nan 8.270 nan 0.000 0.436 97 I N 0.611 121.121 120.570 -0.100 0.000 2.179 97 I HA -0.253 3.870 4.170 -0.079 0.000 0.242 97 I C 2.309 178.387 176.117 -0.065 0.000 1.088 97 I CA 1.175 62.412 61.300 -0.105 0.000 1.357 97 I CB -0.325 37.554 38.000 -0.203 0.000 1.051 97 I HN -0.055 nan 8.210 nan 0.000 0.409 98 V N 0.987 120.862 119.914 -0.064 0.000 2.332 98 V HA -0.309 3.764 4.120 -0.079 0.000 0.248 98 V C 2.433 178.440 176.094 -0.145 0.000 1.055 98 V CA 1.842 64.107 62.300 -0.059 0.000 1.038 98 V CB -0.816 31.023 31.823 0.028 0.000 0.651 98 V HN 0.399 nan 8.190 nan 0.000 0.450 99 K N -0.797 119.421 120.400 -0.303 0.000 2.009 99 K HA -0.234 4.039 4.320 -0.079 0.000 0.210 99 K C 2.238 178.763 176.600 -0.124 0.000 1.049 99 K CA 2.176 58.179 56.287 -0.473 0.000 0.929 99 K CB -0.483 31.650 32.500 -0.612 0.000 0.714 99 K HN 0.533 nan 8.250 nan 0.000 0.440 100 Y N 1.960 122.167 120.300 -0.155 0.000 2.128 100 Y HA -0.230 4.277 4.550 -0.073 0.000 0.284 100 Y C 1.838 177.716 175.900 -0.036 0.000 1.154 100 Y CA 1.463 59.512 58.100 -0.084 0.000 1.149 100 Y CB -0.315 38.071 38.460 -0.122 0.000 0.976 100 Y HN -0.033 nan 8.280 nan 0.000 0.505 101 L N -1.275 119.851 121.223 -0.161 0.000 2.056 101 L HA -0.201 4.092 4.340 -0.079 0.000 0.207 101 L C 2.360 179.231 176.870 0.002 0.000 1.078 101 L CA 1.053 55.810 54.840 -0.137 0.000 0.749 101 L CB -0.713 41.218 42.059 -0.213 0.000 0.901 101 L HN 0.116 nan 8.230 nan 0.000 0.433 102 V N -0.310 119.589 119.914 -0.024 0.000 2.515 102 V HA -0.218 3.855 4.120 -0.079 0.000 0.250 102 V C 2.363 178.418 176.094 -0.065 0.000 1.058 102 V CA 2.087 64.363 62.300 -0.039 0.000 1.064 102 V CB -0.225 31.529 31.823 -0.116 0.000 0.675 102 V HN 0.607 nan 8.190 nan 0.000 0.461 103 S N -1.635 114.032 115.700 -0.056 0.000 2.505 103 S HA 0.144 4.567 4.470 -0.079 0.000 0.216 103 S C 1.386 175.952 174.600 -0.057 0.000 1.018 103 S CA -0.128 58.081 58.200 0.014 0.000 0.911 103 S CB 0.201 63.471 63.200 0.116 0.000 0.818 103 S HN 0.619 nan 8.310 nan 0.000 0.497 104 E N 0.574 120.634 120.200 -0.234 0.000 2.514 104 E HA 0.243 4.546 4.350 -0.079 0.000 0.215 104 E C 0.385 176.850 176.600 -0.225 0.000 0.946 104 E CA 0.157 56.378 56.400 -0.299 0.000 1.038 104 E CB 0.360 29.671 29.700 -0.648 0.000 1.069 104 E HN 0.231 nan 8.360 nan 0.000 0.503 105 K N -0.115 120.197 120.400 -0.145 0.000 2.483 105 K HA 0.207 4.480 4.320 -0.079 0.000 0.206 105 K C 0.818 177.408 176.600 -0.018 0.000 1.086 105 K CA 0.318 56.613 56.287 0.012 0.000 1.052 105 K CB 1.567 34.187 32.500 0.200 0.000 0.904 105 K HN 0.201 nan 8.250 nan 0.000 0.557 106 G N 1.607 110.386 108.800 -0.035 0.000 2.162 106 G HA2 -0.286 3.627 3.960 -0.079 0.000 0.260 106 G HA3 -0.286 3.627 3.960 -0.079 0.000 0.260 106 G C -0.017 174.776 174.900 -0.178 0.000 0.976 106 G CA -0.098 44.937 45.100 -0.108 0.000 0.655 106 G HN 0.201 nan 8.290 nan 0.000 0.533 107 F N 1.060 120.978 119.950 -0.053 0.000 2.484 107 F HA 0.463 4.943 4.527 -0.078 0.000 0.360 107 F C 1.792 177.568 175.800 -0.039 0.000 1.101 107 F CA 1.104 59.081 58.000 -0.038 0.000 1.251 107 F CB 1.433 40.410 39.000 -0.037 0.000 1.132 107 F HN 0.129 nan 8.300 nan 0.000 0.570 108 T N -2.038 112.574 114.554 0.097 0.000 3.058 108 T HA 0.316 4.619 4.350 -0.079 0.000 0.278 108 T C -0.164 174.574 174.700 0.063 0.000 0.974 108 T CA -0.392 61.742 62.100 0.056 0.000 0.893 108 T CB -0.501 68.382 68.868 0.025 0.000 1.138 108 T HN 0.429 nan 8.240 nan 0.000 0.529 109 N N 1.010 119.770 118.700 0.100 0.000 2.258 109 N HA 0.660 5.353 4.740 -0.079 0.000 0.299 109 N C -1.997 173.573 175.510 0.100 0.000 1.047 109 N CA -0.746 52.356 53.050 0.087 0.000 0.814 109 N CB 2.446 40.985 38.487 0.086 0.000 1.413 109 N HN 0.136 nan 8.380 nan 0.000 0.478 110 L N 2.517 123.777 121.223 0.062 0.000 2.316 110 L HA 0.576 4.869 4.340 -0.079 0.000 0.280 110 L C -1.531 175.361 176.870 0.037 0.000 1.006 110 L CA -0.718 54.154 54.840 0.054 0.000 0.836 110 L CB 1.164 43.227 42.059 0.008 0.000 1.221 110 L HN 0.329 nan 8.230 nan 0.000 0.418 111 V N 6.669 126.631 119.914 0.079 0.000 2.364 111 V HA 0.392 4.465 4.120 -0.079 0.000 0.272 111 V C 0.365 176.506 176.094 0.078 0.000 1.036 111 V CA -0.401 61.942 62.300 0.072 0.000 0.880 111 V CB 1.135 33.025 31.823 0.111 0.000 0.991 111 V HN 0.641 nan 8.190 nan 0.000 0.460 112 L N 3.476 124.692 121.223 -0.011 0.000 2.375 112 L HA 0.501 4.793 4.340 -0.079 0.000 0.268 112 L C 0.907 177.779 176.870 0.002 0.000 1.058 112 L CA -0.445 54.359 54.840 -0.060 0.000 0.803 112 L CB 1.185 43.063 42.059 -0.301 0.000 1.212 112 L HN 0.590 nan 8.230 nan 0.000 0.451 113 E N 1.650 121.882 120.200 0.054 0.000 2.392 113 E HA 0.050 4.353 4.350 -0.079 0.000 0.307 113 E C -0.735 175.877 176.600 0.021 0.000 1.505 113 E CA -0.139 56.330 56.400 0.115 0.000 1.716 113 E CB 0.267 30.147 29.700 0.299 0.000 1.450 113 E HN 0.384 nan 8.360 nan 0.000 0.484 114 E N -0.139 120.022 120.200 -0.065 0.000 2.312 114 E HA 0.450 4.753 4.350 -0.079 0.000 0.267 114 E C -0.342 176.252 176.600 -0.010 0.000 0.894 114 E CA -0.781 55.564 56.400 -0.091 0.000 0.773 114 E CB 1.415 30.978 29.700 -0.230 0.000 1.241 114 E HN 0.221 nan 8.360 nan 0.000 0.432 115 G N 2.617 111.432 108.800 0.025 0.000 2.562 115 G HA2 -0.143 3.770 3.960 -0.079 0.000 0.233 115 G HA3 -0.143 3.770 3.960 -0.079 0.000 0.233 115 G C 0.449 175.387 174.900 0.063 0.000 1.266 115 G CA -0.117 45.019 45.100 0.060 0.000 0.852 115 G HN 0.692 nan 8.290 nan 0.000 0.581 116 W N 2.034 123.280 121.300 -0.091 0.000 2.378 116 W HA -0.177 4.436 4.660 -0.079 0.000 0.313 116 W C 1.891 178.348 176.519 -0.103 0.000 1.197 116 W CA 2.053 59.331 57.345 -0.112 0.000 1.304 116 W CB -0.315 29.042 29.460 -0.171 0.000 1.148 116 W HN 0.785 nan 8.180 nan 0.000 0.494 117 D N 0.474 120.967 120.400 0.154 0.000 2.103 117 D HA -0.291 4.302 4.640 -0.079 0.000 0.190 117 D C 2.002 178.265 176.300 -0.063 0.000 0.997 117 D CA 2.070 56.093 54.000 0.039 0.000 0.833 117 D CB -1.132 39.679 40.800 0.019 0.000 0.961 117 D HN 0.189 nan 8.370 nan 0.000 0.447 118 R N 0.515 120.995 120.500 -0.033 0.000 2.073 118 R HA 0.100 4.393 4.340 -0.079 0.000 0.234 118 R C 2.588 178.796 176.300 -0.153 0.000 1.134 118 R CA 1.452 57.530 56.100 -0.037 0.000 0.952 118 R CB -0.632 29.689 30.300 0.036 0.000 0.850 118 R HN 0.302 nan 8.270 nan 0.000 0.433 119 A N 1.243 123.956 122.820 -0.179 0.000 2.084 119 A HA -0.145 4.127 4.320 -0.079 0.000 0.221 119 A C 2.098 179.503 177.584 -0.297 0.000 1.161 119 A CA 1.180 53.073 52.037 -0.240 0.000 0.653 119 A CB -0.617 18.222 19.000 -0.268 0.000 0.802 119 A HN 0.227 nan 8.150 nan 0.000 0.457 120 L N -0.781 120.237 121.223 -0.342 0.000 2.191 120 L HA -0.162 4.131 4.340 -0.079 0.000 0.212 120 L C 2.389 179.107 176.870 -0.253 0.000 1.103 120 L CA 1.124 55.786 54.840 -0.298 0.000 0.769 120 L CB -0.357 41.560 42.059 -0.238 0.000 0.908 120 L HN 0.414 nan 8.230 nan 0.000 0.438 121 E N -0.208 119.798 120.200 -0.324 0.000 2.190 121 E HA -0.030 4.273 4.350 -0.079 0.000 0.191 121 E C 2.342 178.811 176.600 -0.220 0.000 0.978 121 E CA 0.532 56.703 56.400 -0.381 0.000 0.839 121 E CB 0.035 29.172 29.700 -0.939 0.000 0.787 121 E HN 0.469 nan 8.360 nan 0.000 0.473 122 L N 1.081 122.192 121.223 -0.187 0.000 2.131 122 L HA -0.198 4.095 4.340 -0.079 0.000 0.210 122 L C 2.216 179.068 176.870 -0.030 0.000 1.092 122 L CA 1.294 56.100 54.840 -0.057 0.000 0.759 122 L CB -0.281 41.721 42.059 -0.096 0.000 0.903 122 L HN 0.071 nan 8.230 nan 0.000 0.435 123 D N -0.087 120.249 120.400 -0.107 0.000 2.103 123 D HA -0.177 4.416 4.640 -0.079 0.000 0.199 123 D C 2.376 178.613 176.300 -0.106 0.000 0.978 123 D CA 0.880 54.812 54.000 -0.113 0.000 0.829 123 D CB 0.116 40.828 40.800 -0.146 0.000 0.981 123 D HN -0.008 nan 8.370 nan 0.000 0.464 124 R N -1.162 119.275 120.500 -0.104 0.000 2.096 124 R HA -0.199 4.094 4.340 -0.079 0.000 0.235 124 R C 2.119 178.409 176.300 -0.016 0.000 1.127 124 R CA 1.235 57.286 56.100 -0.083 0.000 0.968 124 R CB -0.409 29.840 30.300 -0.085 0.000 0.861 124 R HN 0.325 nan 8.270 nan 0.000 0.440 125 Y N 1.200 121.435 120.300 -0.109 0.000 2.070 125 Y HA -0.235 4.268 4.550 -0.079 0.000 0.279 125 Y C 2.076 177.933 175.900 -0.072 0.000 1.134 125 Y CA 1.782 59.837 58.100 -0.076 0.000 1.113 125 Y CB -0.834 37.587 38.460 -0.064 0.000 0.981 125 Y HN -0.050 nan 8.280 nan 0.000 0.487 126 V N -0.727 118.972 119.914 -0.359 0.000 2.688 126 V HA -0.227 3.846 4.120 -0.079 0.000 0.256 126 V C 2.024 177.944 176.094 -0.289 0.000 1.084 126 V CA 2.088 64.123 62.300 -0.442 0.000 1.103 126 V CB -1.051 30.631 31.823 -0.234 0.000 0.688 126 V HN 0.484 nan 8.190 nan 0.000 0.480 127 L N 0.908 122.011 121.223 -0.200 0.000 2.221 127 L HA 0.066 4.359 4.340 -0.079 0.000 0.202 127 L C 2.613 179.401 176.870 -0.138 0.000 1.074 127 L CA 1.536 56.284 54.840 -0.153 0.000 0.795 127 L CB -0.505 41.475 42.059 -0.132 0.000 0.960 127 L HN 0.552 nan 8.230 nan 0.000 0.458 128 T N -4.786 109.696 114.554 -0.120 0.000 3.023 128 T HA 0.345 4.648 4.350 -0.079 0.000 0.253 128 T C 1.455 176.115 174.700 -0.067 0.000 1.038 128 T CA 0.475 62.525 62.100 -0.083 0.000 0.962 128 T CB 1.050 69.886 68.868 -0.053 0.000 1.018 128 T HN 0.399 nan 8.240 nan 0.000 0.521 129 G N 2.148 110.885 108.800 -0.105 0.000 2.363 129 G HA2 -0.296 3.617 3.960 -0.079 0.000 0.238 129 G HA3 -0.296 3.617 3.960 -0.079 0.000 0.238 129 G C 0.170 175.168 174.900 0.163 0.000 1.062 129 G CA 0.169 45.241 45.100 -0.047 0.000 0.629 129 G HN 0.669 nan 8.290 nan 0.000 0.514 130 K N 1.295 121.757 120.400 0.104 0.000 2.414 130 K HA 0.456 4.728 4.320 -0.079 0.000 0.272 130 K C 0.894 177.590 176.600 0.159 0.000 0.993 130 K CA 0.824 57.175 56.287 0.106 0.000 0.964 130 K CB 0.445 32.971 32.500 0.044 0.000 0.925 130 K HN 1.727 nan 8.250 nan 0.000 0.487 131 G N 1.168 110.022 108.800 0.089 0.000 2.661 131 G HA2 -0.199 3.714 3.960 -0.079 0.000 0.685 131 G HA3 -0.199 3.714 3.960 -0.079 0.000 0.685 131 G C -1.321 173.537 174.900 -0.069 0.000 1.298 131 G CA -0.688 44.439 45.100 0.044 0.000 0.855 131 G HN 0.679 nan 8.290 nan 0.000 0.560 132 N N 0.821 119.465 118.700 -0.093 0.000 2.576 132 N HA 0.579 5.272 4.740 -0.079 0.000 0.269 132 N C -0.604 174.811 175.510 -0.159 0.000 1.058 132 N CA -1.430 51.499 53.050 -0.201 0.000 0.860 132 N CB 2.241 40.657 38.487 -0.118 0.000 1.249 132 N HN 0.245 nan 8.380 nan 0.000 0.525 133 P HA -0.140 nan 4.420 nan 0.000 0.218 133 P C 0.847 178.099 177.300 -0.079 0.000 1.149 133 P CA 1.014 64.025 63.100 -0.147 0.000 0.817 133 P CB 0.120 31.644 31.700 -0.294 0.000 0.785 134 S N -0.990 114.636 115.700 -0.124 0.000 2.500 134 S HA -0.122 4.301 4.470 -0.079 0.000 0.239 134 S C 1.823 176.363 174.600 -0.099 0.000 0.989 134 S CA 0.735 58.886 58.200 -0.082 0.000 0.951 134 S CB -0.801 62.357 63.200 -0.069 0.000 0.759 134 S HN 0.104 nan 8.310 nan 0.000 0.523 135 Q N 0.027 119.721 119.800 -0.177 0.000 2.392 135 Q HA 0.171 4.464 4.340 -0.079 0.000 0.203 135 Q C 1.063 176.785 176.000 -0.463 0.000 0.917 135 Q CA 0.611 56.229 55.803 -0.308 0.000 0.939 135 Q CB -0.056 28.448 28.738 -0.390 0.000 1.063 135 Q HN 0.778 nan 8.270 nan 0.000 0.516 136 H N -1.103 117.935 119.070 -0.054 0.000 2.594 136 H HA 0.214 4.723 4.556 -0.079 0.000 0.274 136 H C 0.465 175.774 175.328 -0.033 0.000 0.982 136 H CA -0.221 55.799 56.048 -0.046 0.000 1.228 136 H CB 0.878 30.601 29.762 -0.065 0.000 1.447 136 H HN 0.077 nan 8.280 nan 0.000 0.485 137 L N 3.417 124.678 121.223 0.063 0.000 2.578 137 L HA -0.049 4.243 4.340 -0.079 0.000 0.279 137 L C 0.939 177.858 176.870 0.081 0.000 1.227 137 L CA 0.094 54.962 54.840 0.046 0.000 0.900 137 L CB 0.345 42.425 42.059 0.036 0.000 1.144 137 L HN 0.260 nan 8.230 nan 0.000 0.496 138 T N 0.890 115.517 114.554 0.122 0.000 2.926 138 T HA 0.100 4.403 4.350 -0.079 0.000 0.307 138 T C -1.646 173.141 174.700 0.145 0.000 1.059 138 T CA -1.457 60.722 62.100 0.132 0.000 1.122 138 T CB 0.805 69.770 68.868 0.161 0.000 0.972 138 T HN 0.397 nan 8.240 nan 0.000 0.545 139 P HA -0.236 nan 4.420 nan 0.000 0.219 139 P C 1.752 179.089 177.300 0.062 0.000 1.159 139 P CA 1.025 64.168 63.100 0.073 0.000 0.944 139 P CB -0.298 31.431 31.700 0.047 0.000 0.792 140 V N -2.243 117.609 119.914 -0.103 0.000 2.794 140 V HA -0.206 3.867 4.120 -0.079 0.000 0.260 140 V C 1.393 177.407 176.094 -0.132 0.000 1.103 140 V CA 1.776 63.876 62.300 -0.334 0.000 1.125 140 V CB -1.104 30.321 31.823 -0.664 0.000 0.702 140 V HN -0.018 nan 8.190 nan 0.000 0.494 141 F N -0.026 119.980 119.950 0.092 0.000 2.678 141 F HA 0.384 4.863 4.527 -0.079 0.000 0.305 141 F C 1.354 177.148 175.800 -0.010 0.000 1.090 141 F CA -0.349 57.685 58.000 0.057 0.000 1.272 141 F CB 0.150 39.164 39.000 0.022 0.000 1.060 141 F HN -0.011 nan 8.300 nan 0.000 0.576 142 K N 1.985 122.496 120.400 0.185 0.000 2.243 142 K HA 0.142 4.415 4.320 -0.079 0.000 0.232 142 K C 0.207 176.871 176.600 0.105 0.000 1.237 142 K CA 0.021 56.374 56.287 0.110 0.000 1.161 142 K CB -0.510 32.045 32.500 0.092 0.000 1.505 142 K HN 0.126 nan 8.250 nan 0.000 0.271 143 T N -2.768 111.823 114.554 0.062 0.000 2.907 143 T HA 0.245 4.548 4.350 -0.079 0.000 0.292 143 T C 0.922 175.644 174.700 0.037 0.000 1.043 143 T CA -1.101 61.037 62.100 0.064 0.000 1.003 143 T CB 1.943 70.849 68.868 0.065 0.000 1.084 143 T HN 0.061 nan 8.240 nan 0.000 0.483 144 K N 0.909 121.360 120.400 0.084 0.000 2.044 144 K HA -0.094 4.179 4.320 -0.079 0.000 0.210 144 K C 0.643 177.289 176.600 0.077 0.000 1.049 144 K CA 1.612 57.952 56.287 0.088 0.000 0.927 144 K CB -0.716 31.858 32.500 0.125 0.000 0.713 144 K HN 0.795 nan 8.250 nan 0.000 0.443 148 D N 0.982 121.460 120.400 0.131 0.000 2.103 148 D HA -0.117 4.475 4.640 -0.079 0.000 0.199 148 D C 1.874 178.350 176.300 0.293 0.000 0.978 148 D CA 1.253 55.391 54.000 0.230 0.000 0.829 148 D CB 0.122 41.070 40.800 0.247 0.000 0.981 148 D HN 0.121 nan 8.370 nan 0.000 0.464 149 L N 0.490 121.802 121.223 0.149 0.000 2.021 149 L HA -0.194 4.098 4.340 -0.079 0.000 0.215 149 L C 1.942 178.800 176.870 -0.021 0.000 1.074 149 L CA 1.618 56.326 54.840 -0.220 0.000 0.760 149 L CB -0.445 41.394 42.059 -0.366 0.000 0.889 149 L HN 0.076 nan 8.230 nan 0.000 0.433 150 L N -0.894 120.345 121.223 0.026 0.000 1.988 150 L HA -0.205 4.088 4.340 -0.079 0.000 0.207 150 L C 2.369 179.329 176.870 0.149 0.000 1.071 150 L CA 1.671 56.567 54.840 0.093 0.000 0.744 150 L CB -0.944 41.227 42.059 0.187 0.000 0.893 150 L HN 0.340 nan 8.230 nan 0.000 0.433 151 D N -0.550 119.994 120.400 0.240 0.000 2.149 151 D HA -0.309 4.284 4.640 -0.079 0.000 0.194 151 D C 1.985 178.368 176.300 0.139 0.000 1.001 151 D CA 1.583 55.705 54.000 0.203 0.000 0.849 151 D CB -0.202 40.738 40.800 0.233 0.000 0.939 151 D HN 0.352 nan 8.370 nan 0.000 0.449 152 W N 0.756 122.097 121.300 0.068 0.000 2.358 152 W HA -0.081 4.534 4.660 -0.075 0.000 0.303 152 W C 1.969 178.505 176.519 0.028 0.000 1.208 152 W CA 1.318 58.710 57.345 0.079 0.000 1.274 152 W CB -0.334 29.211 29.460 0.142 0.000 1.138 152 W HN 0.034 nan 8.180 nan 0.000 0.515 153 I N 0.451 121.015 120.570 -0.010 0.000 2.361 153 I HA -0.298 3.824 4.170 -0.079 0.000 0.251 153 I C 2.748 178.690 176.117 -0.292 0.000 1.133 153 I CA 1.580 62.737 61.300 -0.238 0.000 1.413 153 I CB -0.634 37.330 38.000 -0.061 0.000 1.073 153 I HN 0.025 nan 8.210 nan 0.000 0.424 154 R N 0.669 121.002 120.500 -0.280 0.000 2.075 154 R HA -0.171 4.122 4.340 -0.079 0.000 0.232 154 R C 2.311 178.463 176.300 -0.247 0.000 1.126 154 R CA 1.212 57.111 56.100 -0.335 0.000 0.963 154 R CB -0.026 29.982 30.300 -0.488 0.000 0.858 154 R HN 0.368 nan 8.270 nan 0.000 0.435 155 Q N -0.239 119.420 119.800 -0.236 0.000 2.014 155 Q HA -0.267 4.026 4.340 -0.079 0.000 0.207 155 Q C 1.964 177.840 176.000 -0.207 0.000 0.993 155 Q CA 1.956 57.641 55.803 -0.197 0.000 0.850 155 Q CB -0.729 27.889 28.738 -0.200 0.000 0.916 155 Q HN 0.475 nan 8.270 nan 0.000 0.417 156 Y N 1.891 121.876 120.300 -0.525 0.000 2.165 156 Y HA -0.239 4.264 4.550 -0.078 0.000 0.286 156 Y C 1.754 177.573 175.900 -0.135 0.000 1.155 156 Y CA 1.928 59.770 58.100 -0.430 0.000 1.164 156 Y CB -0.273 37.609 38.460 -0.964 0.000 0.978 156 Y HN 0.229 nan 8.280 nan 0.000 0.513 157 N N -0.475 118.163 118.700 -0.103 0.000 2.331 157 N HA -0.084 4.608 4.740 -0.079 0.000 0.180 157 N C 1.877 177.309 175.510 -0.130 0.000 1.019 157 N CA 0.472 53.460 53.050 -0.104 0.000 0.881 157 N CB -0.187 38.241 38.487 -0.099 0.000 0.972 157 N HN 0.427 nan 8.380 nan 0.000 0.435 158 A N 1.331 124.066 122.820 -0.142 0.000 1.898 158 A HA -0.109 4.164 4.320 -0.079 0.000 0.216 158 A C 1.165 178.661 177.584 -0.146 0.000 1.181 158 A CA 0.652 52.611 52.037 -0.131 0.000 0.620 158 A CB -0.362 18.565 19.000 -0.121 0.000 0.819 158 A HN 0.222 nan 8.150 nan 0.000 0.442 159 N N 0.658 119.250 118.700 -0.180 0.000 2.414 159 N HA 0.054 4.746 4.740 -0.079 0.000 0.268 159 N C -1.946 173.376 175.510 -0.314 0.000 1.286 159 N CA -1.304 51.574 53.050 -0.287 0.000 0.896 159 N CB 0.997 39.187 38.487 -0.495 0.000 1.093 159 N HN 0.000 nan 8.380 nan 0.000 0.480 160 P HA -0.173 nan 4.420 nan 0.000 0.216 160 P C 1.125 178.294 177.300 -0.219 0.000 1.150 160 P CA 1.302 64.290 63.100 -0.188 0.000 0.843 160 P CB 0.229 31.843 31.700 -0.144 0.000 0.787 161 K N -0.536 119.668 120.400 -0.327 0.000 2.281 161 K HA -0.153 4.120 4.320 -0.079 0.000 0.203 161 K C 0.018 176.455 176.600 -0.272 0.000 1.046 161 K CA 0.913 57.010 56.287 -0.316 0.000 0.938 161 K CB -0.406 31.856 32.500 -0.397 0.000 0.737 161 K HN 0.353 nan 8.250 nan 0.000 0.458 162 H N 0.688 119.597 119.070 -0.270 0.000 2.818 162 H HA 0.122 4.631 4.556 -0.079 0.000 0.269 162 H C 0.441 175.647 175.328 -0.203 0.000 1.277 162 H CA -0.937 54.912 56.048 -0.333 0.000 1.290 162 H CB 1.183 30.487 29.762 -0.763 0.000 1.479 162 H HN -0.028 nan 8.280 nan 0.000 0.507 163 K N 1.079 121.473 120.400 -0.010 0.000 2.155 163 K HA 0.007 4.279 4.320 -0.079 0.000 0.203 163 K C 0.399 176.996 176.600 -0.004 0.000 1.052 163 K CA 0.394 56.669 56.287 -0.019 0.000 0.948 163 K CB 0.268 32.758 32.500 -0.017 0.000 0.728 163 K HN 0.282 nan 8.250 nan 0.000 0.448 164 S N 2.669 118.383 115.700 0.023 0.000 2.415 164 S HA 0.172 4.595 4.470 -0.079 0.000 0.313 164 S C -0.142 174.496 174.600 0.064 0.000 1.067 164 S CA -0.561 57.658 58.200 0.033 0.000 1.099 164 S CB 0.752 63.974 63.200 0.037 0.000 0.991 164 S HN -0.012 nan 8.310 nan 0.000 0.491 165 K N 2.094 122.511 120.400 0.029 0.000 2.350 165 K HA 0.203 4.475 4.320 -0.079 0.000 0.279 165 K C -0.133 176.490 176.600 0.037 0.000 1.027 165 K CA -0.363 55.945 56.287 0.035 0.000 0.969 165 K CB 0.576 33.062 32.500 -0.023 0.000 0.954 165 K HN 0.287 nan 8.250 nan 0.000 0.474 166 V N 5.770 125.712 119.914 0.048 0.000 2.415 166 V HA 0.047 4.120 4.120 -0.079 0.000 0.267 166 V C 0.863 176.946 176.094 -0.018 0.000 1.042 166 V CA -0.287 62.017 62.300 0.005 0.000 1.000 166 V CB -0.057 31.739 31.823 -0.046 0.000 1.015 166 V HN 0.480 nan 8.190 nan 0.000 0.478 167 R N 3.687 124.187 120.500 -0.000 0.000 2.528 167 R HA 0.616 4.909 4.340 -0.079 0.000 0.271 167 R C -0.732 175.565 176.300 -0.004 0.000 1.056 167 R CA -0.659 55.438 56.100 -0.005 0.000 1.117 167 R CB 1.412 31.741 30.300 0.049 0.000 1.085 167 R HN 0.420 nan 8.270 nan 0.000 0.530 168 V N 3.455 123.351 119.914 -0.030 0.000 2.376 168 V HA 0.316 4.389 4.120 -0.079 0.000 0.287 168 V C -0.299 175.749 176.094 -0.077 0.000 1.015 168 V CA -0.672 61.592 62.300 -0.059 0.000 0.834 168 V CB 1.387 33.150 31.823 -0.101 0.000 1.001 168 V HN 0.476 nan 8.190 nan 0.000 0.428 169 I N 3.601 124.141 120.570 -0.050 0.000 2.562 169 I HA 0.798 4.920 4.170 -0.079 0.000 0.301 169 I C 0.840 176.895 176.117 -0.103 0.000 1.003 169 I CA 0.291 61.524 61.300 -0.112 0.000 1.127 169 I CB 1.963 39.986 38.000 0.038 0.000 1.304 169 I HN 0.648 nan 8.210 nan 0.000 0.446 173 I N -0.488 120.037 120.570 -0.076 0.000 2.831 173 I HA 0.281 4.404 4.170 -0.079 0.000 0.326 173 I C 0.549 176.759 176.117 0.156 0.000 1.449 173 I CA -0.576 60.737 61.300 0.022 0.000 0.809 173 I CB 1.047 39.025 38.000 -0.035 0.000 2.112 173 I HN 0.098 nan 8.210 nan 0.000 0.584 174 Q N 1.718 121.623 119.800 0.175 0.000 2.472 174 Q HA 0.122 4.415 4.340 -0.079 0.000 0.208 174 Q C 0.470 176.673 176.000 0.338 0.000 0.958 174 Q CA 0.758 56.715 55.803 0.257 0.000 0.932 174 Q CB 0.241 29.111 28.738 0.220 0.000 1.007 174 Q HN 0.854 nan 8.270 nan 0.000 0.508 175 S N -2.103 113.756 115.700 0.265 0.000 2.627 175 S HA 0.396 4.819 4.470 -0.079 0.000 0.268 175 S C -0.983 173.489 174.600 -0.213 0.000 1.130 175 S CA -0.934 57.296 58.200 0.051 0.000 0.819 175 S CB 1.570 64.797 63.200 0.046 0.000 1.100 175 S HN -0.122 nan 8.310 nan 0.000 0.465 176 V N 2.821 122.445 119.914 -0.484 0.000 2.564 176 V HA 0.360 4.433 4.120 -0.079 0.000 0.259 176 V C -0.167 175.788 176.094 -0.232 0.000 0.936 176 V CA -0.628 61.431 62.300 -0.403 0.000 0.867 176 V CB -0.026 31.422 31.823 -0.625 0.000 1.076 176 V HN 0.987 nan 8.190 nan 0.000 0.476 177 N N 1.552 120.190 118.700 -0.103 0.000 2.326 177 N HA 0.030 4.723 4.740 -0.079 0.000 0.239 177 N C 1.162 176.716 175.510 0.073 0.000 1.301 177 N CA 0.012 53.062 53.050 0.001 0.000 0.909 177 N CB 0.373 38.871 38.487 0.019 0.000 1.156 177 N HN 0.687 nan 8.380 nan 0.000 0.462 178 E N -1.126 119.173 120.200 0.164 0.000 2.448 178 E HA -0.347 3.956 4.350 -0.079 0.000 0.203 178 E C 0.676 177.361 176.600 0.142 0.000 1.046 178 E CA 1.006 57.561 56.400 0.257 0.000 0.871 178 E CB -0.603 29.180 29.700 0.138 0.000 0.790 178 E HN 0.740 nan 8.360 nan 0.000 0.545 179 N N 0.276 119.009 118.700 0.055 0.000 2.396 179 N HA -0.095 4.598 4.740 -0.079 0.000 0.180 179 N C 1.496 177.005 175.510 -0.002 0.000 1.028 179 N CA 0.633 53.696 53.050 0.021 0.000 0.893 179 N CB 0.287 38.772 38.487 -0.004 0.000 0.967 179 N HN 0.066 nan 8.380 nan 0.000 0.440 180 V N 0.073 119.939 119.914 -0.081 0.000 2.535 180 V HA -0.131 3.942 4.120 -0.079 0.000 0.246 180 V C 1.343 177.315 176.094 -0.203 0.000 1.045 180 V CA 1.148 63.356 62.300 -0.154 0.000 1.058 180 V CB -0.627 30.997 31.823 -0.332 0.000 0.689 180 V HN 0.287 nan 8.190 nan 0.000 0.461 181 Y N 1.400 121.688 120.300 -0.020 0.000 2.181 181 Y HA -0.146 4.357 4.550 -0.078 0.000 0.288 181 Y C 2.590 178.492 175.900 0.003 0.000 1.146 181 Y CA 1.332 59.417 58.100 -0.023 0.000 1.164 181 Y CB -0.776 37.663 38.460 -0.036 0.000 0.982 181 Y HN 0.318 nan 8.280 nan 0.000 0.515 182 N N 0.365 119.155 118.700 0.150 0.000 2.069 182 N HA -0.183 4.510 4.740 -0.079 0.000 0.191 182 N C 1.478 177.040 175.510 0.086 0.000 1.031 182 N CA 1.438 54.548 53.050 0.101 0.000 0.852 182 N CB -0.814 37.717 38.487 0.072 0.000 1.018 182 N HN 0.355 nan 8.380 nan 0.000 0.423 183 N N 1.074 119.815 118.700 0.067 0.000 2.060 183 N HA -0.088 4.605 4.740 -0.079 0.000 0.195 183 N C 1.833 177.401 175.510 0.097 0.000 1.028 183 N CA 0.936 54.030 53.050 0.074 0.000 0.861 183 N CB -0.264 38.270 38.487 0.078 0.000 1.029 183 N HN 0.318 nan 8.380 nan 0.000 0.428 184 I N -0.026 120.587 120.570 0.072 0.000 2.193 184 I HA -0.200 3.923 4.170 -0.079 0.000 0.240 184 I C 1.771 177.976 176.117 0.146 0.000 1.084 184 I CA 0.571 61.925 61.300 0.091 0.000 1.365 184 I CB -0.307 37.719 38.000 0.043 0.000 1.064 184 I HN 0.076 nan 8.210 nan 0.000 0.410 185 I N 1.027 121.668 120.570 0.118 0.000 2.053 185 I HA -0.305 3.817 4.170 -0.079 0.000 0.236 185 I C 2.699 178.876 176.117 0.098 0.000 1.038 185 I CA 1.780 63.139 61.300 0.099 0.000 1.304 185 I CB -1.430 36.621 38.000 0.085 0.000 1.023 185 I HN 0.320 nan 8.210 nan 0.000 0.395 186 E N 0.030 120.289 120.200 0.098 0.000 2.108 186 E HA -0.300 4.003 4.350 -0.079 0.000 0.203 186 E C 2.134 178.802 176.600 0.113 0.000 1.022 186 E CA 1.764 58.217 56.400 0.089 0.000 0.823 186 E CB -0.885 28.866 29.700 0.086 0.000 0.744 186 E HN 0.586 nan 8.360 nan 0.000 0.456 187 Y N 1.736 122.058 120.300 0.037 0.000 2.097 187 Y HA -0.204 4.299 4.550 -0.078 0.000 0.282 187 Y C 2.346 178.282 175.900 0.061 0.000 1.152 187 Y CA 2.179 60.309 58.100 0.049 0.000 1.136 187 Y CB -0.390 38.100 38.460 0.049 0.000 0.975 187 Y HN 0.103 nan 8.280 nan 0.000 0.498 188 I N -1.357 119.214 120.570 0.003 0.000 2.617 188 I HA -0.090 4.033 4.170 -0.079 0.000 0.256 188 I C 2.261 178.348 176.117 -0.050 0.000 1.167 188 I CA 1.560 62.822 61.300 -0.063 0.000 1.469 188 I CB -0.690 37.347 38.000 0.062 0.000 1.098 188 I HN 0.072 nan 8.210 nan 0.000 0.436 189 K N 2.318 122.713 120.400 -0.010 0.000 2.360 189 K HA -0.027 4.245 4.320 -0.079 0.000 0.201 189 K C 1.365 177.949 176.600 -0.028 0.000 1.046 189 K CA 1.284 57.568 56.287 -0.005 0.000 0.945 189 K CB 0.009 32.519 32.500 0.016 0.000 0.750 189 K HN 0.508 nan 8.250 nan 0.000 0.464 190 A N -0.088 122.694 122.820 -0.064 0.000 2.616 190 A HA 0.292 4.565 4.320 -0.079 0.000 0.294 190 A C 0.125 177.633 177.584 -0.127 0.000 1.091 190 A CA -0.612 51.382 52.037 -0.071 0.000 0.971 190 A CB 0.074 19.047 19.000 -0.045 0.000 1.222 190 A HN 0.411 nan 8.150 nan 0.000 0.521 191 N N -0.595 118.012 118.700 -0.155 0.000 2.113 191 N HA 0.137 4.830 4.740 -0.079 0.000 0.236 191 N C -0.324 175.140 175.510 -0.076 0.000 1.263 191 N CA -0.034 52.913 53.050 -0.173 0.000 0.831 191 N CB 0.618 38.870 38.487 -0.391 0.000 1.259 191 N HN 0.394 nan 8.380 nan 0.000 0.469 192 N N 0.382 119.051 118.700 -0.052 0.000 3.354 192 N HA 0.088 4.781 4.740 -0.079 0.000 0.196 192 N C -0.513 174.996 175.510 -0.002 0.000 1.486 192 N CA -0.009 53.037 53.050 -0.007 0.000 0.768 192 N CB 0.618 39.124 38.487 0.032 0.000 1.625 192 N HN -0.140 nan 8.380 nan 0.000 0.636 193 S N 1.330 117.026 115.700 -0.008 0.000 2.365 193 S HA -0.212 4.211 4.470 -0.079 0.000 0.225 193 S C 1.845 176.448 174.600 0.004 0.000 1.039 193 S CA 1.099 59.298 58.200 -0.002 0.000 1.033 193 S CB -0.048 63.149 63.200 -0.005 0.000 0.887 193 S HN 0.596 nan 8.310 nan 0.000 0.447 194 K N 1.224 121.624 120.400 -0.000 0.000 2.293 194 K HA -0.063 4.210 4.320 -0.079 0.000 0.204 194 K C 1.477 178.082 176.600 0.009 0.000 1.045 194 K CA 0.813 57.099 56.287 -0.001 0.000 0.933 194 K CB -0.635 31.857 32.500 -0.013 0.000 0.736 194 K HN 0.341 nan 8.250 nan 0.000 0.463 195 L N 0.804 122.039 121.223 0.020 0.000 2.446 195 L HA 0.066 4.359 4.340 -0.079 0.000 0.219 195 L C 2.133 179.024 176.870 0.036 0.000 1.116 195 L CA 0.405 55.267 54.840 0.036 0.000 0.844 195 L CB -0.800 41.294 42.059 0.060 0.000 0.970 195 L HN 0.137 nan 8.230 nan 0.000 0.457 196 L N 1.516 122.756 121.223 0.028 0.000 2.042 196 L HA -0.118 4.175 4.340 -0.079 0.000 0.210 196 L C -0.286 176.598 176.870 0.024 0.000 1.076 196 L CA 2.163 57.020 54.840 0.028 0.000 0.749 196 L CB -1.775 40.296 42.059 0.020 0.000 0.893 196 L HN 0.143 nan 8.230 nan 0.000 0.432 197 P HA -0.134 nan 4.420 nan 0.000 0.216 197 P C 1.411 178.720 177.300 0.016 0.000 1.153 197 P CA 1.115 64.223 63.100 0.013 0.000 0.844 197 P CB -0.227 31.478 31.700 0.008 0.000 0.787 198 R N 0.058 120.570 120.500 0.020 0.000 2.377 198 R HA -0.043 4.250 4.340 -0.079 0.000 0.207 198 R C 0.976 177.294 176.300 0.029 0.000 1.075 198 R CA 1.008 57.121 56.100 0.023 0.000 1.035 198 R CB -0.273 30.043 30.300 0.026 0.000 0.857 198 R HN 0.214 nan 8.270 nan 0.000 0.475 199 V N -6.406 113.526 119.914 0.031 0.000 3.221 199 V HA 0.096 4.169 4.120 -0.079 0.000 0.254 199 V C 1.578 177.690 176.094 0.030 0.000 1.586 199 V CA 0.074 62.396 62.300 0.037 0.000 1.074 199 V CB 0.128 31.982 31.823 0.051 0.000 0.912 199 V HN 0.104 nan 8.190 nan 0.000 0.426 200 E N 1.024 121.239 120.200 0.024 0.000 2.147 200 E HA -0.358 3.945 4.350 -0.079 0.000 0.199 200 E C 1.959 178.558 176.600 -0.000 0.000 1.005 200 E CA 2.396 58.805 56.400 0.014 0.000 0.810 200 E CB 0.112 29.819 29.700 0.012 0.000 0.736 200 E HN 0.733 nan 8.360 nan 0.000 0.460 201 E N -0.224 119.978 120.200 0.003 0.000 2.216 201 E HA -0.033 4.270 4.350 -0.079 0.000 0.192 201 E C 1.767 178.368 176.600 0.002 0.000 0.973 201 E CA 0.420 56.819 56.400 -0.002 0.000 0.851 201 E CB 0.211 29.912 29.700 0.002 0.000 0.804 201 E HN 0.079 nan 8.360 nan 0.000 0.477 202 K N 0.496 120.904 120.400 0.014 0.000 2.020 202 K HA -0.183 4.089 4.320 -0.079 0.000 0.212 202 K C 2.256 178.868 176.600 0.020 0.000 1.050 202 K CA 1.717 58.022 56.287 0.030 0.000 0.929 202 K CB -0.739 31.785 32.500 0.039 0.000 0.714 202 K HN 0.332 nan 8.250 nan 0.000 0.443 203 I N -0.420 120.144 120.570 -0.011 0.000 2.252 203 I HA -0.140 3.983 4.170 -0.079 0.000 0.245 203 I C 2.287 178.243 176.117 -0.269 0.000 1.102 203 I CA 1.508 62.740 61.300 -0.113 0.000 1.385 203 I CB -0.448 37.536 38.000 -0.027 0.000 1.064 203 I HN -0.042 nan 8.210 nan 0.000 0.414 204 K N 1.052 121.361 120.400 -0.151 0.000 2.281 204 K HA -0.106 4.167 4.320 -0.079 0.000 0.203 204 K C 2.069 178.602 176.600 -0.112 0.000 1.046 204 K CA 1.400 57.601 56.287 -0.144 0.000 0.938 204 K CB -0.498 31.961 32.500 -0.067 0.000 0.737 204 K HN 0.609 nan 8.250 nan 0.000 0.458 205 G N 0.495 109.271 108.800 -0.040 0.000 2.426 205 G HA2 -0.119 3.794 3.960 -0.079 0.000 0.214 205 G HA3 -0.119 3.794 3.960 -0.079 0.000 0.214 205 G C 1.376 176.306 174.900 0.051 0.000 1.156 205 G CA 0.116 45.262 45.100 0.076 0.000 0.802 205 G HN 0.157 nan 8.290 nan 0.000 0.534 206 L N 0.387 121.567 121.223 -0.072 0.000 2.056 206 L HA 0.016 4.309 4.340 -0.079 0.000 0.207 206 L C 2.778 179.448 176.870 -0.334 0.000 1.078 206 L CA 0.544 55.254 54.840 -0.216 0.000 0.749 206 L CB -0.405 41.559 42.059 -0.158 0.000 0.901 206 L HN 0.168 nan 8.230 nan 0.000 0.433 207 I N 0.338 120.591 120.570 -0.530 0.000 2.121 207 I HA -0.310 3.813 4.170 -0.079 0.000 0.243 207 I C -0.193 175.817 176.117 -0.178 0.000 1.047 207 I CA 1.901 62.942 61.300 -0.432 0.000 1.308 207 I CB -1.958 35.812 38.000 -0.383 0.000 1.015 207 I HN 0.301 nan 8.210 nan 0.000 0.410 208 P HA -0.100 nan 4.420 nan 0.000 0.219 208 P C 1.661 178.939 177.300 -0.037 0.000 1.150 208 P CA 1.718 64.784 63.100 -0.057 0.000 0.814 208 P CB -0.165 31.519 31.700 -0.027 0.000 0.787 209 V N -2.216 117.652 119.914 -0.075 0.000 3.406 209 V HA 0.108 4.181 4.120 -0.079 0.000 0.263 209 V C 1.548 177.677 176.094 0.058 0.000 1.172 209 V CA 1.581 63.876 62.300 -0.008 0.000 1.140 209 V CB -1.653 30.090 31.823 -0.134 0.000 0.784 209 V HN 0.194 nan 8.190 nan 0.000 0.467 210 T N -1.732 112.756 114.554 -0.111 0.000 3.269 210 T HA 0.304 4.606 4.350 -0.079 0.000 0.269 210 T C 1.049 175.561 174.700 -0.314 0.000 0.993 210 T CA 0.150 62.044 62.100 -0.343 0.000 0.909 210 T CB -0.011 68.507 68.868 -0.583 0.000 1.115 210 T HN 0.735 nan 8.240 nan 0.000 0.543 211 K N 1.097 121.443 120.400 -0.091 0.000 2.400 211 K HA 0.307 4.580 4.320 -0.079 0.000 0.194 211 K C 0.131 176.735 176.600 0.007 0.000 1.033 211 K CA 0.357 56.618 56.287 -0.044 0.000 1.021 211 K CB -0.113 32.385 32.500 -0.002 0.000 0.808 211 K HN 0.623 nan 8.250 nan 0.000 0.505 215 T N 1.426 116.053 114.554 0.120 0.000 2.597 215 T HA -0.134 4.169 4.350 -0.079 0.000 0.267 215 T C 1.568 176.352 174.700 0.139 0.000 1.053 215 T CA 1.580 63.749 62.100 0.115 0.000 1.165 215 T CB -0.454 68.488 68.868 0.123 0.000 0.863 215 T HN 0.214 nan 8.240 nan 0.000 0.427 216 F N 1.402 121.391 119.950 0.065 0.000 2.502 216 F HA 0.067 4.547 4.527 -0.079 0.000 0.298 216 F C 2.383 178.177 175.800 -0.010 0.000 1.111 216 F CA 0.693 58.717 58.000 0.040 0.000 1.445 216 F CB -0.032 39.056 39.000 0.145 0.000 1.081 216 F HN 0.048 nan 8.300 nan 0.000 0.558 217 E N -0.176 120.027 120.200 0.005 0.000 2.051 217 E HA -0.102 4.200 4.350 -0.079 0.000 0.189 217 E C 2.067 178.582 176.600 -0.142 0.000 0.979 217 E CA 1.106 57.441 56.400 -0.108 0.000 0.803 217 E CB -0.102 29.545 29.700 -0.088 0.000 0.761 217 E HN 0.248 nan 8.360 nan 0.000 0.451 218 S N 0.719 116.367 115.700 -0.086 0.000 2.595 218 S HA 0.018 4.441 4.470 -0.079 0.000 0.235 218 S C 1.113 175.660 174.600 -0.087 0.000 0.974 218 S CA 0.008 58.164 58.200 -0.073 0.000 0.942 218 S CB -0.153 63.026 63.200 -0.035 0.000 0.766 218 S HN 0.148 nan 8.310 nan 0.000 0.536 219 L N 1.567 122.705 121.223 -0.141 0.000 2.476 219 L HA 0.087 4.380 4.340 -0.079 0.000 0.264 219 L C 1.955 178.752 176.870 -0.122 0.000 1.224 219 L CA -0.359 54.401 54.840 -0.132 0.000 0.821 219 L CB 0.173 42.106 42.059 -0.210 0.000 1.101 219 L HN 0.248 nan 8.230 nan 0.000 0.488 220 T N -0.911 113.596 114.554 -0.078 0.000 4.971 220 T HA -0.087 4.215 4.350 -0.079 0.000 0.217 220 T C 1.018 175.671 174.700 -0.079 0.000 0.770 220 T CA 0.292 62.352 62.100 -0.066 0.000 2.187 220 T CB -0.001 68.842 68.868 -0.042 0.000 1.552 220 T HN 0.413 nan 8.240 nan 0.000 0.277 221 K N 0.694 121.058 120.400 -0.059 0.000 2.414 221 K HA 0.309 4.581 4.320 -0.079 0.000 0.204 221 K C 1.823 178.392 176.600 -0.052 0.000 1.026 221 K CA 0.041 56.296 56.287 -0.055 0.000 1.108 221 K CB 0.002 32.478 32.500 -0.041 0.000 0.855 221 K HN 0.589 nan 8.250 nan 0.000 0.517 222 E N 0.640 120.807 120.200 -0.055 0.000 2.106 222 E HA -0.222 4.081 4.350 -0.079 0.000 0.192 222 E C 1.375 177.971 176.600 -0.007 0.000 0.984 222 E CA 1.530 57.884 56.400 -0.076 0.000 0.806 222 E CB 0.070 29.747 29.700 -0.039 0.000 0.750 222 E HN 0.524 nan 8.360 nan 0.000 0.458 223 E N 1.799 122.014 120.200 0.026 0.000 2.072 223 E HA -0.252 4.051 4.350 -0.079 0.000 0.191 223 E C 2.001 178.684 176.600 0.139 0.000 0.985 223 E CA 0.966 57.412 56.400 0.076 0.000 0.801 223 E CB -0.322 29.054 29.700 -0.540 0.000 0.750 223 E HN 0.035 nan 8.360 nan 0.000 0.452 224 K N 0.516 120.935 120.400 0.031 0.000 2.184 224 K HA -0.305 3.968 4.320 -0.079 0.000 0.210 224 K C 1.350 177.988 176.600 0.062 0.000 1.048 224 K CA 2.320 58.629 56.287 0.037 0.000 0.931 224 K CB 0.078 32.578 32.500 0.000 0.000 0.718 224 K HN 0.161 nan 8.250 nan 0.000 0.465 225 E N -1.765 118.470 120.200 0.058 0.000 2.314 225 E HA 0.056 4.359 4.350 -0.079 0.000 0.216 225 E C 0.879 177.493 176.600 0.023 0.000 1.048 225 E CA 0.015 56.445 56.400 0.050 0.000 1.575 225 E CB -0.116 29.594 29.700 0.016 0.000 3.354 225 E HN 0.014 nan 8.360 nan 0.000 1.075 226 K N -0.122 120.239 120.400 -0.065 0.000 2.362 226 K HA -0.134 4.139 4.320 -0.079 0.000 0.202 226 K C 0.424 176.863 176.600 -0.269 0.000 1.045 226 K CA 1.246 57.402 56.287 -0.218 0.000 0.936 226 K CB 0.044 32.319 32.500 -0.374 0.000 0.747 226 K HN 0.210 nan 8.250 nan 0.000 0.467 227 Y N -1.932 118.452 120.300 0.141 0.000 2.585 227 Y HA 0.043 4.546 4.550 -0.078 0.000 0.272 227 Y C 1.938 177.930 175.900 0.152 0.000 1.119 227 Y CA -0.268 57.949 58.100 0.195 0.000 1.255 227 Y CB 0.163 38.877 38.460 0.423 0.000 1.284 227 Y HN -0.263 nan 8.280 nan 0.000 0.499 228 V N 0.197 120.294 119.914 0.304 0.000 2.427 228 V HA -0.232 3.840 4.120 -0.079 0.000 0.248 228 V C 2.135 178.294 176.094 0.108 0.000 1.051 228 V CA 1.798 64.208 62.300 0.183 0.000 1.048 228 V CB -0.516 31.398 31.823 0.151 0.000 0.666 228 V HN 0.301 nan 8.190 nan 0.000 0.456 229 L N -0.326 120.950 121.223 0.089 0.000 2.179 229 L HA -0.028 4.265 4.340 -0.079 0.000 0.208 229 L C 2.070 178.973 176.870 0.055 0.000 1.096 229 L CA 1.740 56.611 54.840 0.052 0.000 0.779 229 L CB -0.739 41.338 42.059 0.030 0.000 0.922 229 L HN 0.265 nan 8.230 nan 0.000 0.443 230 D N -0.135 120.314 120.400 0.082 0.000 2.106 230 D HA -0.235 4.358 4.640 -0.079 0.000 0.191 230 D C 1.993 178.344 176.300 0.084 0.000 0.997 230 D CA 1.644 55.698 54.000 0.090 0.000 0.834 230 D CB 0.256 41.154 40.800 0.165 0.000 0.956 230 D HN 0.474 nan 8.370 nan 0.000 0.448 231 A N 1.311 124.188 122.820 0.095 0.000 1.835 231 A HA -0.210 4.063 4.320 -0.079 0.000 0.215 231 A C 2.139 179.733 177.584 0.016 0.000 1.199 231 A CA 2.184 54.251 52.037 0.051 0.000 0.615 231 A CB -0.742 18.278 19.000 0.033 0.000 0.838 231 A HN 0.257 nan 8.150 nan 0.000 0.444 232 K N -1.312 119.098 120.400 0.016 0.000 2.189 232 K HA -0.227 4.046 4.320 -0.079 0.000 0.207 232 K C 1.821 178.424 176.600 0.004 0.000 1.046 232 K CA 1.996 58.284 56.287 0.001 0.000 0.928 232 K CB -0.263 32.243 32.500 0.010 0.000 0.720 232 K HN 0.489 nan 8.250 nan 0.000 0.458 233 T N -0.397 114.168 114.554 0.017 0.000 3.044 233 T HA 0.174 4.477 4.350 -0.079 0.000 0.250 233 T C 1.577 176.291 174.700 0.023 0.000 1.081 233 T CA 0.010 62.122 62.100 0.020 0.000 1.040 233 T CB 0.044 68.926 68.868 0.024 0.000 0.962 233 T HN 0.210 nan 8.240 nan 0.000 0.506 234 I N 0.474 121.056 120.570 0.020 0.000 2.233 234 I HA -0.075 4.048 4.170 -0.079 0.000 0.243 234 I C 2.685 178.803 176.117 0.001 0.000 1.093 234 I CA 0.846 62.159 61.300 0.022 0.000 1.380 234 I CB -0.275 37.742 38.000 0.027 0.000 1.067 234 I HN 0.184 nan 8.210 nan 0.000 0.413 235 S N 0.826 116.510 115.700 -0.027 0.000 2.368 235 S HA -0.102 4.321 4.470 -0.079 0.000 0.224 235 S C 2.278 176.871 174.600 -0.012 0.000 1.029 235 S CA 1.234 59.401 58.200 -0.055 0.000 0.988 235 S CB -0.311 62.834 63.200 -0.092 0.000 0.838 235 S HN 0.512 nan 8.310 nan 0.000 0.462 236 A N 1.347 124.169 122.820 0.004 0.000 1.908 236 A HA -0.071 4.202 4.320 -0.079 0.000 0.218 236 A C 2.075 179.688 177.584 0.049 0.000 1.181 236 A CA 1.281 53.332 52.037 0.024 0.000 0.627 236 A CB -0.762 18.251 19.000 0.021 0.000 0.818 236 A HN 0.381 nan 8.150 nan 0.000 0.445 237 L N -0.321 120.933 121.223 0.051 0.000 2.042 237 L HA -0.175 4.118 4.340 -0.079 0.000 0.210 237 L C 2.507 179.443 176.870 0.111 0.000 1.076 237 L CA 1.578 56.462 54.840 0.073 0.000 0.749 237 L CB -0.509 41.589 42.059 0.065 0.000 0.893 237 L HN 0.415 nan 8.230 nan 0.000 0.432 238 L N -1.306 119.985 121.223 0.113 0.000 2.093 238 L HA -0.186 4.107 4.340 -0.079 0.000 0.208 238 L C 2.526 179.575 176.870 0.298 0.000 1.085 238 L CA 1.093 56.051 54.840 0.198 0.000 0.755 238 L CB -0.579 41.524 42.059 0.074 0.000 0.904 238 L HN 0.270 nan 8.230 nan 0.000 0.435 239 E N 0.893 121.206 120.200 0.188 0.000 2.047 239 E HA -0.225 4.077 4.350 -0.079 0.000 0.191 239 E C 1.975 178.647 176.600 0.120 0.000 0.987 239 E CA 1.754 58.258 56.400 0.174 0.000 0.799 239 E CB -0.012 29.746 29.700 0.098 0.000 0.752 239 E HN 0.610 nan 8.360 nan 0.000 0.449 240 E N -0.176 120.085 120.200 0.102 0.000 2.028 240 E HA -0.112 4.191 4.350 -0.079 0.000 0.190 240 E C 0.922 177.586 176.600 0.106 0.000 0.984 240 E CA 0.940 57.392 56.400 0.086 0.000 0.800 240 E CB -0.556 29.193 29.700 0.080 0.000 0.758 240 E HN 0.137 nan 8.360 nan 0.000 0.448 241 N N 1.865 120.657 118.700 0.152 0.000 2.466 241 N HA -0.035 4.658 4.740 -0.079 0.000 0.211 241 N C 1.087 176.677 175.510 0.134 0.000 1.256 241 N CA 0.252 53.431 53.050 0.216 0.000 0.840 241 N CB 0.264 38.884 38.487 0.222 0.000 1.079 241 N HN 0.302 nan 8.380 nan 0.000 0.466 242 K N 1.451 121.866 120.400 0.024 0.000 1.987 242 K HA -0.183 4.090 4.320 -0.079 0.000 0.216 242 K C 1.814 178.196 176.600 -0.364 0.000 1.051 242 K CA 1.998 58.182 56.287 -0.172 0.000 0.942 242 K CB -0.058 32.322 32.500 -0.199 0.000 0.722 242 K HN 0.220 nan 8.250 nan 0.000 0.444 243 S N -0.080 115.352 115.700 -0.446 0.000 2.402 243 S HA -0.185 4.238 4.470 -0.079 0.000 0.233 243 S C 1.436 175.704 174.600 -0.553 0.000 1.030 243 S CA 1.173 59.032 58.200 -0.570 0.000 1.003 243 S CB -0.669 62.089 63.200 -0.738 0.000 0.813 243 S HN 0.416 nan 8.310 nan 0.000 0.477 244 Y N 1.068 121.347 120.300 -0.036 0.000 2.596 244 Y HA 0.579 5.082 4.550 -0.078 0.000 0.316 244 Y C 0.838 176.741 175.900 0.005 0.000 1.156 244 Y CA -0.630 57.462 58.100 -0.012 0.000 1.300 244 Y CB -0.356 38.105 38.460 0.002 0.000 1.130 244 Y HN 0.219 nan 8.280 nan 0.000 0.518 245 L N -0.188 121.062 121.223 0.044 0.000 3.606 245 L HA 0.159 4.452 4.340 -0.079 0.000 0.336 245 L C -0.048 176.880 176.870 0.097 0.000 1.300 245 L CA -0.360 54.547 54.840 0.112 0.000 1.050 245 L CB 0.319 42.577 42.059 0.332 0.000 1.439 245 L HN 0.153 nan 8.230 nan 0.000 0.621 246 N N 1.208 119.886 118.700 -0.036 0.000 2.648 246 N HA -0.167 4.526 4.740 -0.079 0.000 0.265 246 N C 0.968 176.380 175.510 -0.163 0.000 1.100 246 N CA 0.781 53.810 53.050 -0.036 0.000 0.715 246 N CB -0.707 37.831 38.487 0.083 0.000 0.881 246 N HN 0.466 nan 8.380 nan 0.000 0.548 247 G N 0.637 109.138 108.800 -0.497 0.000 2.484 247 G HA2 -0.193 3.720 3.960 -0.079 0.000 0.218 247 G HA3 -0.193 3.720 3.960 -0.079 0.000 0.218 247 G C 1.256 175.904 174.900 -0.419 0.000 1.130 247 G CA 0.855 45.347 45.100 -1.013 0.000 0.784 247 G HN 0.553 nan 8.290 nan 0.000 0.543 248 K N 0.687 120.977 120.400 -0.182 0.000 2.211 248 K HA 0.044 4.317 4.320 -0.079 0.000 0.203 248 K C 1.840 178.473 176.600 0.054 0.000 1.050 248 K CA 0.224 56.484 56.287 -0.046 0.000 0.945 248 K CB -0.062 32.416 32.500 -0.036 0.000 0.732 248 K HN 0.289 nan 8.250 nan 0.000 0.451 249 S N 0.910 116.665 115.700 0.091 0.000 2.555 249 S HA -0.126 4.297 4.470 -0.079 0.000 0.264 249 S C 0.952 175.691 174.600 0.231 0.000 1.378 249 S CA 0.549 58.856 58.200 0.178 0.000 0.996 249 S CB 0.607 63.964 63.200 0.261 0.000 0.869 249 S HN 0.192 nan 8.310 nan 0.000 0.546 250 K N 0.177 120.706 120.400 0.214 0.000 2.354 250 K HA 0.158 4.431 4.320 -0.079 0.000 0.194 250 K C 1.918 178.687 176.600 0.281 0.000 1.045 250 K CA 0.277 56.708 56.287 0.241 0.000 1.026 250 K CB 0.023 32.632 32.500 0.181 0.000 0.866 250 K HN 0.729 nan 8.250 nan 0.000 0.530 251 E N -0.057 120.277 120.200 0.224 0.000 2.250 251 E HA -0.085 4.218 4.350 -0.079 0.000 0.192 251 E C 1.456 178.054 176.600 -0.002 0.000 0.986 251 E CA 0.250 56.739 56.400 0.148 0.000 0.849 251 E CB 0.130 29.890 29.700 0.100 0.000 0.797 251 E HN 0.182 nan 8.360 nan 0.000 0.482 252 F N 1.328 121.253 119.950 -0.042 0.000 2.102 252 F HA -0.126 4.354 4.527 -0.079 0.000 0.298 252 F C 2.111 177.877 175.800 -0.057 0.000 1.105 252 F CA 1.676 59.607 58.000 -0.116 0.000 1.239 252 F CB -0.267 38.780 39.000 0.079 0.000 0.991 252 F HN 0.057 nan 8.300 nan 0.000 0.474 253 A N 0.256 123.185 122.820 0.182 0.000 2.070 253 A HA -0.234 4.038 4.320 -0.079 0.000 0.220 253 A C 2.206 179.760 177.584 -0.050 0.000 1.159 253 A CA 1.355 53.452 52.037 0.100 0.000 0.656 253 A CB -1.548 17.626 19.000 0.290 0.000 0.800 253 A HN 0.793 nan 8.150 nan 0.000 0.453 254 W N 0.336 121.591 121.300 -0.075 0.000 2.409 254 W HA -0.108 4.504 4.660 -0.079 0.000 0.299 254 W C 1.637 177.955 176.519 -0.334 0.000 1.203 254 W CA 1.251 58.534 57.345 -0.104 0.000 1.298 254 W CB -0.143 29.313 29.460 -0.007 0.000 1.127 254 W HN 0.248 nan 8.180 nan 0.000 0.528 255 I N 0.987 121.387 120.570 -0.283 0.000 2.252 255 I HA -0.263 3.859 4.170 -0.079 0.000 0.245 255 I C 2.300 178.115 176.117 -0.504 0.000 1.102 255 I CA 1.497 62.556 61.300 -0.401 0.000 1.385 255 I CB -1.503 36.120 38.000 -0.628 0.000 1.064 255 I HN -0.021 nan 8.210 nan 0.000 0.414 256 K N 0.654 120.661 120.400 -0.656 0.000 2.152 256 K HA -0.268 4.004 4.320 -0.079 0.000 0.206 256 K C 2.118 178.368 176.600 -0.584 0.000 1.048 256 K CA 1.593 57.529 56.287 -0.585 0.000 0.933 256 K CB 0.059 32.229 32.500 -0.549 0.000 0.721 256 K HN 0.133 nan 8.250 nan 0.000 0.447 257 Q N 0.606 119.937 119.800 -0.781 0.000 2.269 257 Q HA -0.022 4.271 4.340 -0.079 0.000 0.201 257 Q C 1.176 176.547 176.000 -1.047 0.000 0.946 257 Q CA 1.497 56.630 55.803 -1.117 0.000 0.877 257 Q CB 0.086 27.679 28.738 -1.908 0.000 0.963 257 Q HN 0.350 nan 8.270 nan 0.000 0.472 258 N N -0.256 117.999 118.700 -0.740 0.000 2.188 258 N HA -0.057 4.635 4.740 -0.079 0.000 0.184 258 N C 1.377 176.559 175.510 -0.545 0.000 1.018 258 N CA 1.347 54.053 53.050 -0.574 0.000 0.858 258 N CB -0.254 38.093 38.487 -0.234 0.000 0.989 258 N HN 0.377 nan 8.380 nan 0.000 0.426 259 A N 0.879 123.429 122.820 -0.450 0.000 1.873 259 A HA -0.099 4.174 4.320 -0.079 0.000 0.215 259 A C 2.134 179.494 177.584 -0.373 0.000 1.186 259 A CA 1.055 52.888 52.037 -0.340 0.000 0.616 259 A CB -0.411 18.432 19.000 -0.261 0.000 0.823 259 A HN 0.094 nan 8.150 nan 0.000 0.442 260 R N -0.082 120.143 120.500 -0.457 0.000 2.159 260 R HA -0.112 4.181 4.340 -0.079 0.000 0.237 260 R C 1.758 177.774 176.300 -0.474 0.000 1.131 260 R CA 1.137 56.976 56.100 -0.436 0.000 0.982 260 R CB -0.459 29.541 30.300 -0.499 0.000 0.868 260 R HN 0.538 nan 8.270 nan 0.000 0.453 261 I N 0.713 120.905 120.570 -0.630 0.000 2.252 261 I HA -0.255 3.867 4.170 -0.079 0.000 0.245 261 I C 2.325 178.218 176.117 -0.373 0.000 1.102 261 I CA 1.041 61.975 61.300 -0.610 0.000 1.385 261 I CB -0.831 36.649 38.000 -0.866 0.000 1.064 261 I HN 0.111 nan 8.210 nan 0.000 0.414 262 I N 0.832 121.189 120.570 -0.355 0.000 2.264 262 I HA -0.283 3.840 4.170 -0.079 0.000 0.248 262 I C 2.326 178.368 176.117 -0.124 0.000 1.111 262 I CA 1.436 62.599 61.300 -0.229 0.000 1.382 262 I CB -0.417 37.470 38.000 -0.189 0.000 1.060 262 I HN 0.281 nan 8.210 nan 0.000 0.418 263 E N 0.458 120.568 120.200 -0.150 0.000 2.107 263 E HA -0.190 4.113 4.350 -0.079 0.000 0.191 263 E C 2.234 178.774 176.600 -0.100 0.000 0.982 263 E CA 0.726 57.064 56.400 -0.103 0.000 0.809 263 E CB -0.027 29.603 29.700 -0.116 0.000 0.756 263 E HN 0.559 nan 8.360 nan 0.000 0.459 264 Q N 0.071 119.784 119.800 -0.144 0.000 2.050 264 Q HA -0.170 4.123 4.340 -0.079 0.000 0.202 264 Q C 2.024 177.971 176.000 -0.087 0.000 0.980 264 Q CA 1.312 57.034 55.803 -0.135 0.000 0.840 264 Q CB -0.246 28.375 28.738 -0.196 0.000 0.898 264 Q HN 0.256 nan 8.270 nan 0.000 0.424 265 F N 1.603 121.420 119.950 -0.221 0.000 2.102 265 F HA -0.231 4.249 4.527 -0.079 0.000 0.298 265 F C 2.192 177.847 175.800 -0.243 0.000 1.105 265 F CA 1.838 59.711 58.000 -0.212 0.000 1.239 265 F CB -0.346 38.502 39.000 -0.253 0.000 0.991 265 F HN -0.053 nan 8.300 nan 0.000 0.474 266 T N -0.129 114.365 114.554 -0.101 0.000 2.674 266 T HA -0.117 4.185 4.350 -0.079 0.000 0.265 266 T C 1.151 175.829 174.700 -0.037 0.000 1.039 266 T CA 1.517 63.482 62.100 -0.225 0.000 1.150 266 T CB -0.677 68.141 68.868 -0.084 0.000 0.864 266 T HN 0.205 nan 8.240 nan 0.000 0.427 270 A N -0.025 122.900 122.820 0.175 0.000 1.941 270 A HA 0.097 4.370 4.320 -0.079 0.000 0.214 270 A C 1.922 179.544 177.584 0.064 0.000 1.368 270 A CA 1.583 53.707 52.037 0.144 0.000 0.651 270 A CB -0.635 18.505 19.000 0.233 0.000 1.064 270 A HN 0.140 nan 8.150 nan 0.000 0.492 271 T N 1.355 115.950 114.554 0.069 0.000 2.731 271 T HA -0.140 4.163 4.350 -0.079 0.000 0.263 271 T C -1.409 173.311 174.700 0.032 0.000 1.033 271 T CA 1.816 63.944 62.100 0.047 0.000 1.160 271 T CB -1.841 67.056 68.868 0.047 0.000 0.849 271 T HN 0.333 nan 8.240 nan 0.000 0.469 272 P HA 0.073 nan 4.420 nan 0.000 0.257 272 P C -1.928 175.364 177.300 -0.013 0.000 1.189 272 P CA -0.524 62.581 63.100 0.009 0.000 0.780 272 P CB 0.573 32.262 31.700 -0.018 0.000 0.772 273 P HA 0.053 nan 4.420 nan 0.000 0.194 273 P C 0.542 177.835 177.300 -0.012 0.000 1.065 273 P CA 0.784 63.878 63.100 -0.010 0.000 0.924 273 P CB 0.523 32.223 31.700 -0.001 0.000 0.748 274 D N -0.657 119.742 120.400 -0.001 0.000 2.597 274 D HA 0.047 4.640 4.640 -0.079 0.000 0.261 274 D C 0.328 176.634 176.300 0.009 0.000 1.023 274 D CA 0.427 54.427 54.000 0.001 0.000 0.927 274 D CB -0.001 40.802 40.800 0.004 0.000 1.168 274 D HN 0.109 nan 8.370 nan 0.000 0.491 275 K N 2.175 122.586 120.400 0.019 0.000 2.248 275 K HA 0.241 4.514 4.320 -0.079 0.000 0.281 275 K C -1.767 174.860 176.600 0.045 0.000 1.054 275 K CA -1.479 54.828 56.287 0.033 0.000 0.903 275 K CB 2.441 34.963 32.500 0.036 0.000 1.077 275 K HN 0.029 nan 8.250 nan 0.000 0.474 276 P HA -0.010 nan 4.420 nan 0.000 0.239 276 P C 0.787 178.193 177.300 0.176 0.000 1.188 276 P CA 0.347 63.499 63.100 0.087 0.000 0.794 276 P CB 0.371 32.119 31.700 0.080 0.000 0.937 277 A N 0.956 123.874 122.820 0.164 0.000 2.131 277 A HA -0.167 4.106 4.320 -0.079 0.000 0.220 277 A C 1.807 179.487 177.584 0.161 0.000 1.158 277 A CA 1.569 53.716 52.037 0.184 0.000 0.665 277 A CB -0.984 18.074 19.000 0.095 0.000 0.795 277 A HN 0.153 nan 8.150 nan 0.000 0.460 278 D N -1.462 119.012 120.400 0.122 0.000 2.305 278 D HA -0.032 4.561 4.640 -0.079 0.000 0.206 278 D C 1.515 177.862 176.300 0.078 0.000 0.974 278 D CA 0.665 54.721 54.000 0.093 0.000 0.871 278 D CB -0.234 40.609 40.800 0.073 0.000 0.947 278 D HN 0.556 nan 8.370 nan 0.000 0.516 279 F N 1.529 121.417 119.950 -0.102 0.000 2.134 279 F HA -0.242 4.238 4.527 -0.078 0.000 0.299 279 F C 1.844 177.513 175.800 -0.218 0.000 1.097 279 F CA 1.313 59.179 58.000 -0.225 0.000 1.264 279 F CB -0.522 38.219 39.000 -0.431 0.000 1.001 279 F HN -0.156 nan 8.300 nan 0.000 0.479 280 Y N -0.185 119.929 120.300 -0.309 0.000 2.314 280 Y HA -0.085 4.418 4.550 -0.078 0.000 0.293 280 Y C 2.209 178.090 175.900 -0.032 0.000 1.129 280 Y CA 1.243 59.060 58.100 -0.472 0.000 1.201 280 Y CB -0.912 37.156 38.460 -0.653 0.000 0.999 280 Y HN 0.227 nan 8.280 nan 0.000 0.541 281 L N 0.195 121.511 121.223 0.155 0.000 2.109 281 L HA -0.114 4.179 4.340 -0.079 0.000 0.207 281 L C 2.025 178.975 176.870 0.134 0.000 1.086 281 L CA 1.710 56.669 54.840 0.198 0.000 0.760 281 L CB -0.436 41.712 42.059 0.149 0.000 0.910 281 L HN -0.098 nan 8.230 nan 0.000 0.437 282 K N -0.857 119.565 120.400 0.036 0.000 2.001 282 K HA -0.205 4.068 4.320 -0.079 0.000 0.208 282 K C 2.158 178.750 176.600 -0.014 0.000 1.048 282 K CA 1.498 57.779 56.287 -0.011 0.000 0.932 282 K CB -0.973 31.503 32.500 -0.040 0.000 0.715 282 K HN 0.516 nan 8.250 nan 0.000 0.437 283 H N 1.804 120.764 119.070 -0.183 0.000 2.261 283 H HA -0.192 4.317 4.556 -0.079 0.000 0.290 283 H C 1.180 176.513 175.328 0.008 0.000 1.081 283 H CA 2.317 58.280 56.048 -0.140 0.000 1.196 283 H CB -0.095 29.545 29.762 -0.204 0.000 1.350 283 H HN 0.117 nan 8.280 nan 0.000 0.498 284 D N 0.050 120.682 120.400 0.385 0.000 2.310 284 D HA -0.045 4.548 4.640 -0.079 0.000 0.212 284 D C 2.357 178.770 176.300 0.188 0.000 0.965 284 D CA 0.464 54.639 54.000 0.293 0.000 0.879 284 D CB -0.186 40.772 40.800 0.264 0.000 0.921 284 D HN 0.444 nan 8.370 nan 0.000 0.510 285 I N 0.173 120.792 120.570 0.081 0.000 2.761 285 I HA -0.046 4.077 4.170 -0.079 0.000 0.261 285 I C 1.332 177.432 176.117 -0.027 0.000 1.198 285 I CA -0.151 61.113 61.300 -0.061 0.000 1.482 285 I CB -0.054 37.867 38.000 -0.132 0.000 1.100 285 I HN -0.045 nan 8.210 nan 0.000 0.445 289 E N 1.364 121.257 120.200 -0.513 0.000 2.118 289 E HA -0.172 4.131 4.350 -0.079 0.000 0.195 289 E C 1.054 177.465 176.600 -0.315 0.000 0.992 289 E CA 1.766 57.819 56.400 -0.579 0.000 0.804 289 E CB -0.234 29.253 29.700 -0.356 0.000 0.741 289 E HN 0.675 nan 8.360 nan 0.000 0.458 290 N N 0.254 118.842 118.700 -0.187 0.000 2.250 290 N HA -0.064 4.629 4.740 -0.079 0.000 0.181 290 N C 1.857 177.427 175.510 0.099 0.000 1.017 290 N CA 0.643 53.668 53.050 -0.041 0.000 0.866 290 N CB 0.011 38.478 38.487 -0.032 0.000 0.985 290 N HN 0.059 nan 8.380 nan 0.000 0.429 291 A N 1.696 124.538 122.820 0.036 0.000 1.898 291 A HA -0.169 4.103 4.320 -0.079 0.000 0.216 291 A C 2.056 179.671 177.584 0.053 0.000 1.181 291 A CA 1.291 53.374 52.037 0.077 0.000 0.620 291 A CB -0.415 18.634 19.000 0.082 0.000 0.819 291 A HN 0.189 nan 8.150 nan 0.000 0.442 292 K N -1.670 118.693 120.400 -0.061 0.000 2.057 292 K HA -0.224 4.048 4.320 -0.079 0.000 0.207 292 K C 1.848 178.448 176.600 0.000 0.000 1.049 292 K CA 1.657 57.906 56.287 -0.063 0.000 0.931 292 K CB -0.382 31.851 32.500 -0.444 0.000 0.714 292 K HN 0.585 nan 8.250 nan 0.000 0.440 293 W N 2.072 123.284 121.300 -0.146 0.000 2.325 293 W HA -0.220 4.393 4.660 -0.079 0.000 0.299 293 W C 1.692 178.252 176.519 0.068 0.000 1.215 293 W CA 2.566 59.882 57.345 -0.049 0.000 1.244 293 W CB -0.587 28.756 29.460 -0.194 0.000 1.140 293 W HN 0.068 nan 8.180 nan 0.000 0.523 294 T N 0.261 114.835 114.554 0.033 0.000 2.708 294 T HA -0.281 4.021 4.350 -0.079 0.000 0.266 294 T C 1.628 176.231 174.700 -0.161 0.000 1.037 294 T CA 1.614 63.645 62.100 -0.115 0.000 1.146 294 T CB -0.616 68.314 68.868 0.103 0.000 0.865 294 T HN 0.205 nan 8.240 nan 0.000 0.435 295 E N 1.579 121.752 120.200 -0.044 0.000 2.058 295 E HA -0.195 4.108 4.350 -0.079 0.000 0.194 295 E C 2.053 178.616 176.600 -0.061 0.000 0.997 295 E CA 1.476 57.872 56.400 -0.006 0.000 0.801 295 E CB -0.097 29.662 29.700 0.098 0.000 0.746 295 E HN 0.657 nan 8.360 nan 0.000 0.450 296 E N -1.230 118.903 120.200 -0.112 0.000 2.152 296 E HA -0.139 4.164 4.350 -0.079 0.000 0.192 296 E C 1.905 178.236 176.600 -0.448 0.000 0.983 296 E CA 0.975 57.239 56.400 -0.227 0.000 0.818 296 E CB -0.144 29.414 29.700 -0.237 0.000 0.758 296 E HN 0.436 nan 8.360 nan 0.000 0.467 297 H N -0.748 118.024 119.070 -0.497 0.000 2.582 297 H HA 0.210 4.719 4.556 -0.079 0.000 0.269 297 H C 1.550 176.682 175.328 -0.326 0.000 0.962 297 H CA 0.530 56.284 56.048 -0.490 0.000 1.230 297 H CB 0.542 29.759 29.762 -0.908 0.000 1.445 297 H HN -0.000 nan 8.280 nan 0.000 0.528 298 L N -1.351 119.745 121.223 -0.211 0.000 2.642 298 L HA 0.401 4.694 4.340 -0.079 0.000 0.233 298 L C 0.784 177.622 176.870 -0.053 0.000 1.077 298 L CA 0.286 55.077 54.840 -0.082 0.000 0.879 298 L CB 0.734 42.771 42.059 -0.036 0.000 1.151 298 L HN 0.423 nan 8.230 nan 0.000 0.495 299 G N 0.528 109.285 108.800 -0.072 0.000 2.362 299 G HA2 -0.133 3.780 3.960 -0.079 0.000 0.517 299 G HA3 -0.133 3.780 3.960 -0.079 0.000 0.517 299 G C -0.978 173.886 174.900 -0.060 0.000 1.256 299 G CA -0.980 44.079 45.100 -0.067 0.000 1.027 299 G HN -0.020 nan 8.290 nan 0.000 0.491 300 K N 0.553 120.875 120.400 -0.131 0.000 2.550 300 K HA 0.360 4.633 4.320 -0.079 0.000 0.280 300 K C 0.083 176.755 176.600 0.121 0.000 0.987 300 K CA 1.086 57.260 56.287 -0.190 0.000 1.048 300 K CB 0.171 32.192 32.500 -0.798 0.000 0.879 300 K HN 0.548 nan 8.250 nan 0.000 0.491 301 T N 2.616 117.364 114.554 0.324 0.000 2.916 301 T HA 0.594 4.897 4.350 -0.079 0.000 0.292 301 T C -0.222 174.657 174.700 0.299 0.000 1.064 301 T CA -0.755 61.525 62.100 0.300 0.000 1.011 301 T CB 1.216 70.171 68.868 0.145 0.000 1.152 301 T HN 0.349 nan 8.240 nan 0.000 0.510 302 I N 1.332 121.997 120.570 0.157 0.000 2.498 302 I HA 0.467 4.590 4.170 -0.079 0.000 0.290 302 I C -0.928 175.264 176.117 0.125 0.000 1.032 302 I CA -1.128 60.206 61.300 0.058 0.000 1.073 302 I CB 2.241 40.243 38.000 0.003 0.000 1.251 302 I HN 0.241 nan 8.210 nan 0.000 0.426 303 V N 5.438 125.437 119.914 0.142 0.000 2.311 303 V HA 0.199 4.272 4.120 -0.079 0.000 0.275 303 V C -0.692 175.539 176.094 0.228 0.000 1.022 303 V CA -0.403 62.008 62.300 0.186 0.000 0.830 303 V CB 1.367 33.302 31.823 0.187 0.000 1.012 303 V HN 0.652 nan 8.190 nan 0.000 0.452 304 W N 6.276 127.602 121.300 0.043 0.000 2.316 304 W HA 0.700 5.315 4.660 -0.076 0.000 0.339 304 W C 0.137 176.718 176.519 0.103 0.000 1.002 304 W CA -0.370 57.004 57.345 0.047 0.000 1.465 304 W CB 1.112 30.581 29.460 0.015 0.000 1.300 304 W HN 0.653 nan 8.180 nan 0.000 0.378 305 G N 3.508 112.503 108.800 0.324 0.000 2.749 305 G HA2 0.133 4.046 3.960 -0.079 0.000 0.300 305 G HA3 0.133 4.046 3.960 -0.079 0.000 0.300 305 G C -1.276 173.778 174.900 0.257 0.000 1.352 305 G CA -0.831 44.511 45.100 0.403 0.000 0.789 305 G HN 0.395 nan 8.290 nan 0.000 0.509 306 H N 0.173 119.408 119.070 0.274 0.000 2.871 306 H HA 0.122 4.631 4.556 -0.078 0.000 0.355 306 H C 1.682 177.054 175.328 0.074 0.000 1.092 306 H CA 0.813 56.911 56.048 0.083 0.000 1.420 306 H CB 0.754 30.696 29.762 0.300 0.000 1.400 306 H HN 0.610 nan 8.280 nan 0.000 0.604 307 N N 1.566 120.481 118.700 0.358 0.000 2.258 307 N HA -0.158 4.535 4.740 -0.079 0.000 0.187 307 N C 1.549 177.266 175.510 0.345 0.000 1.012 307 N CA 0.918 54.149 53.050 0.301 0.000 0.870 307 N CB -0.031 38.606 38.487 0.249 0.000 0.977 307 N HN 0.690 nan 8.380 nan 0.000 0.434 308 G N -1.358 107.562 108.800 0.200 0.000 2.920 308 G HA2 -0.109 3.804 3.960 -0.079 0.000 0.208 308 G HA3 -0.109 3.804 3.960 -0.079 0.000 0.208 308 G C 0.712 175.419 174.900 -0.322 0.000 1.159 308 G CA 0.246 45.247 45.100 -0.165 0.000 0.784 308 G HN 0.445 nan 8.290 nan 0.000 0.535 309 H N -0.623 118.493 119.070 0.078 0.000 2.755 309 H HA 0.187 4.696 4.556 -0.079 0.000 0.273 309 H C 1.510 176.909 175.328 0.119 0.000 1.055 309 H CA 0.721 56.799 56.048 0.051 0.000 1.191 309 H CB 1.154 30.981 29.762 0.108 0.000 1.536 309 H HN 0.349 nan 8.280 nan 0.000 0.529 310 V N -1.923 118.145 119.914 0.256 0.000 3.392 310 V HA 0.248 4.321 4.120 -0.079 0.000 0.294 310 V C 0.754 177.051 176.094 0.338 0.000 1.561 310 V CA -0.192 62.293 62.300 0.308 0.000 1.056 310 V CB 0.294 32.295 31.823 0.298 0.000 0.882 310 V HN 0.150 nan 8.190 nan 0.000 0.440 311 S N 1.226 117.068 115.700 0.237 0.000 2.585 311 S HA 0.416 4.839 4.470 -0.079 0.000 0.273 311 S C 0.829 175.428 174.600 -0.001 0.000 1.339 311 S CA -0.483 57.752 58.200 0.058 0.000 1.028 311 S CB 1.360 64.465 63.200 -0.158 0.000 0.906 311 S HN 0.349 nan 8.310 nan 0.000 0.528 312 K N 0.831 121.180 120.400 -0.084 0.000 2.167 312 K HA 0.032 4.304 4.320 -0.079 0.000 0.203 312 K C 1.224 177.764 176.600 -0.100 0.000 1.052 312 K CA 1.024 57.291 56.287 -0.034 0.000 0.956 312 K CB -0.743 31.731 32.500 -0.044 0.000 0.735 312 K HN 0.908 nan 8.250 nan 0.000 0.451 313 T N -1.468 112.985 114.554 -0.169 0.000 2.952 313 T HA 0.294 4.597 4.350 -0.079 0.000 0.286 313 T C 0.200 174.810 174.700 -0.151 0.000 1.024 313 T CA -0.904 61.103 62.100 -0.154 0.000 1.029 313 T CB 2.021 70.790 68.868 -0.166 0.000 1.094 313 T HN 0.053 nan 8.240 nan 0.000 0.515 317 S N -0.833 114.890 115.700 0.039 0.000 2.447 317 S HA -0.144 4.279 4.470 -0.079 0.000 0.233 317 S C 1.838 176.422 174.600 -0.027 0.000 1.006 317 S CA 1.039 59.238 58.200 -0.002 0.000 0.957 317 S CB -0.672 62.541 63.200 0.021 0.000 0.773 317 S HN 0.456 nan 8.310 nan 0.000 0.507 318 F N 2.251 122.155 119.950 -0.076 0.000 2.583 318 F HA 0.202 4.682 4.527 -0.079 0.000 0.297 318 F C 1.292 177.001 175.800 -0.151 0.000 1.131 318 F CA 0.215 58.162 58.000 -0.089 0.000 1.467 318 F CB -0.754 38.200 39.000 -0.076 0.000 1.097 318 F HN 0.436 nan 8.300 nan 0.000 0.586 319 I N -4.932 115.163 120.570 -0.793 0.000 4.420 319 I HA 0.286 4.409 4.170 -0.079 0.000 0.292 319 I C -0.343 175.327 176.117 -0.746 0.000 1.153 319 I CA -0.502 60.240 61.300 -0.929 0.000 1.315 319 I CB -0.300 36.774 38.000 -1.544 0.000 1.616 319 I HN -0.216 nan 8.210 nan 0.000 0.450 320 Y N 4.082 124.044 120.300 -0.564 0.000 2.480 320 Y HA 0.309 4.812 4.550 -0.078 0.000 0.341 320 Y C -1.782 174.027 175.900 -0.151 0.000 1.031 320 Y CA -1.570 56.362 58.100 -0.280 0.000 1.295 320 Y CB 0.424 38.733 38.460 -0.251 0.000 1.162 320 Y HN -0.005 nan 8.280 nan 0.000 0.523 321 P HA -0.079 nan 4.420 nan 0.000 0.220 321 P C -0.504 176.821 177.300 0.041 0.000 1.152 321 P CA 1.136 64.267 63.100 0.052 0.000 0.812 321 P CB 0.473 32.215 31.700 0.070 0.000 0.792 322 K N -0.174 120.275 120.400 0.082 0.000 2.587 322 K HA 0.293 4.566 4.320 -0.079 0.000 0.256 322 K C -0.847 175.735 176.600 -0.029 0.000 0.974 322 K CA -0.628 55.637 56.287 -0.036 0.000 0.855 322 K CB 1.635 34.074 32.500 -0.101 0.000 1.292 322 K HN -0.245 nan 8.250 nan 0.000 0.444 323 V N 0.814 120.641 119.914 -0.146 0.000 3.295 323 V HA 0.565 4.638 4.120 -0.079 0.000 0.308 323 V C 1.305 177.369 176.094 -0.050 0.000 1.068 323 V CA 0.494 62.697 62.300 -0.162 0.000 1.062 323 V CB 1.222 32.875 31.823 -0.283 0.000 1.162 323 V HN 0.871 nan 8.190 nan 0.000 0.456 324 A N 1.176 124.058 122.820 0.102 0.000 2.015 324 A HA 0.104 4.377 4.320 -0.079 0.000 0.219 324 A C 2.107 179.738 177.584 0.078 0.000 1.163 324 A CA 1.734 53.889 52.037 0.197 0.000 0.646 324 A CB -1.365 17.783 19.000 0.247 0.000 0.806 324 A HN 1.455 nan 8.150 nan 0.000 0.448 325 G N -0.497 108.334 108.800 0.052 0.000 2.440 325 G HA2 -0.253 3.660 3.960 -0.079 0.000 0.218 325 G HA3 -0.253 3.660 3.960 -0.079 0.000 0.218 325 G C 1.593 176.496 174.900 0.005 0.000 1.154 325 G CA 1.025 46.171 45.100 0.077 0.000 0.767 325 G HN 0.658 nan 8.290 nan 0.000 0.552 326 Q N -0.511 119.226 119.800 -0.104 0.000 2.046 326 Q HA -0.093 4.200 4.340 -0.079 0.000 0.200 326 Q C 2.377 178.236 176.000 -0.235 0.000 0.975 326 Q CA 1.129 56.827 55.803 -0.174 0.000 0.836 326 Q CB -0.296 28.274 28.738 -0.280 0.000 0.896 326 Q HN 0.515 nan 8.270 nan 0.000 0.428 327 H N 0.401 119.301 119.070 -0.283 0.000 2.457 327 H HA -0.099 4.410 4.556 -0.079 0.000 0.297 327 H C 2.066 176.953 175.328 -0.735 0.000 1.092 327 H CA 1.068 56.724 56.048 -0.653 0.000 1.309 327 H CB 0.000 29.133 29.762 -1.048 0.000 1.382 327 H HN 0.224 nan 8.280 nan 0.000 0.535 328 L N -0.351 120.731 121.223 -0.236 0.000 2.084 328 L HA -0.014 4.278 4.340 -0.079 0.000 0.202 328 L C 2.904 179.867 176.870 0.155 0.000 1.074 328 L CA 0.781 55.631 54.840 0.016 0.000 0.757 328 L CB -0.441 41.420 42.059 -0.329 0.000 0.918 328 L HN 0.155 nan 8.230 nan 0.000 0.444 329 A N 0.219 123.120 122.820 0.135 0.000 1.873 329 A HA -0.288 3.984 4.320 -0.079 0.000 0.218 329 A C 2.121 179.820 177.584 0.191 0.000 1.193 329 A CA 2.132 54.342 52.037 0.288 0.000 0.629 329 A CB -0.672 18.459 19.000 0.219 0.000 0.826 329 A HN 0.448 nan 8.150 nan 0.000 0.447 330 E N -1.983 118.270 120.200 0.088 0.000 2.070 330 E HA -0.250 4.053 4.350 -0.079 0.000 0.197 330 E C 1.903 178.554 176.600 0.085 0.000 1.004 330 E CA 1.816 58.250 56.400 0.056 0.000 0.805 330 E CB -0.308 29.396 29.700 0.006 0.000 0.744 330 E HN 0.796 nan 8.360 nan 0.000 0.451 331 Y N -1.065 119.230 120.300 -0.009 0.000 2.395 331 Y HA -0.134 4.369 4.550 -0.079 0.000 0.293 331 Y C 1.212 177.035 175.900 -0.128 0.000 1.123 331 Y CA 1.169 59.230 58.100 -0.066 0.000 1.227 331 Y CB 0.198 38.623 38.460 -0.058 0.000 1.012 331 Y HN 0.059 nan 8.280 nan 0.000 0.552 332 Y N -0.871 119.584 120.300 0.258 0.000 2.524 332 Y HA 0.305 4.808 4.550 -0.078 0.000 0.270 332 Y C 1.864 177.846 175.900 0.137 0.000 1.094 332 Y CA 0.352 58.580 58.100 0.212 0.000 1.276 332 Y CB 0.067 38.718 38.460 0.319 0.000 1.130 332 Y HN 0.159 nan 8.280 nan 0.000 0.536 333 G N 0.923 109.896 108.800 0.288 0.000 2.550 333 G HA2 -0.343 3.570 3.960 -0.079 0.000 0.277 333 G HA3 -0.343 3.570 3.960 -0.079 0.000 0.277 333 G C 0.690 175.713 174.900 0.205 0.000 1.190 333 G CA 0.278 45.490 45.100 0.187 0.000 0.971 333 G HN 0.122 nan 8.290 nan 0.000 0.559 334 K N 1.226 121.710 120.400 0.139 0.000 2.616 334 K HA 0.081 4.353 4.320 -0.079 0.000 0.192 334 K C 2.265 178.950 176.600 0.141 0.000 1.031 334 K CA 0.532 56.888 56.287 0.116 0.000 1.004 334 K CB -0.153 32.396 32.500 0.081 0.000 0.810 334 K HN 0.474 nan 8.250 nan 0.000 0.497 335 R N -0.680 119.950 120.500 0.216 0.000 2.300 335 R HA 0.020 4.313 4.340 -0.079 0.000 0.199 335 R C -0.133 176.295 176.300 0.213 0.000 0.920 335 R CA 0.061 56.297 56.100 0.227 0.000 1.046 335 R CB 0.299 30.803 30.300 0.341 0.000 0.984 335 R HN 0.045 nan 8.270 nan 0.000 0.493 336 Y N 0.571 120.927 120.300 0.094 0.000 2.331 336 Y HA 0.336 4.840 4.550 -0.077 0.000 0.334 336 Y C -1.077 174.859 175.900 0.060 0.000 0.960 336 Y CA -1.271 56.846 58.100 0.029 0.000 1.130 336 Y CB 1.257 39.755 38.460 0.064 0.000 1.164 336 Y HN -0.363 nan 8.280 nan 0.000 0.458 337 V N 6.023 125.641 119.914 -0.494 0.000 2.459 337 V HA 0.538 4.611 4.120 -0.079 0.000 0.295 337 V C -0.553 175.115 176.094 -0.711 0.000 1.029 337 V CA -0.580 61.437 62.300 -0.471 0.000 0.874 337 V CB 1.676 33.389 31.823 -0.183 0.000 0.985 337 V HN 0.865 nan 8.190 nan 0.000 0.438 338 S N 5.416 120.803 115.700 -0.522 0.000 2.472 338 S HA 0.810 5.232 4.470 -0.079 0.000 0.303 338 S C -0.868 173.669 174.600 -0.105 0.000 1.099 338 S CA -0.673 57.357 58.200 -0.284 0.000 1.077 338 S CB 1.466 64.627 63.200 -0.064 0.000 1.031 338 S HN 0.491 nan 8.310 nan 0.000 0.487 339 I N 2.431 122.901 120.570 -0.166 0.000 2.389 339 I HA 0.585 4.707 4.170 -0.079 0.000 0.288 339 I C 0.568 176.367 176.117 -0.529 0.000 0.999 339 I CA -0.609 60.523 61.300 -0.279 0.000 1.129 339 I CB 1.895 39.727 38.000 -0.280 0.000 1.288 339 I HN 0.899 nan 8.210 nan 0.000 0.444 340 G N 3.183 111.429 108.800 -0.924 0.000 2.432 340 G HA2 0.700 4.613 3.960 -0.079 0.000 0.331 340 G HA3 0.700 4.613 3.960 -0.079 0.000 0.331 340 G C -0.557 173.819 174.900 -0.872 0.000 1.170 340 G CA -0.421 43.789 45.100 -1.483 0.000 0.943 340 G HN 0.522 nan 8.290 nan 0.000 0.483 341 T N -2.019 112.129 114.554 -0.677 0.000 2.918 341 T HA 0.746 5.049 4.350 -0.079 0.000 0.286 341 T C -0.299 174.174 174.700 -0.378 0.000 1.026 341 T CA -0.861 60.952 62.100 -0.478 0.000 1.031 341 T CB 1.950 70.573 68.868 -0.407 0.000 1.046 341 T HN 0.743 nan 8.240 nan 0.000 0.479 342 S N 0.738 116.254 115.700 -0.308 0.000 2.572 342 S HA 0.619 5.042 4.470 -0.079 0.000 0.274 342 S C -0.358 174.177 174.600 -0.108 0.000 1.150 342 S CA -0.632 57.464 58.200 -0.174 0.000 0.944 342 S CB 0.984 64.064 63.200 -0.199 0.000 1.071 342 S HN 1.131 nan 8.310 nan 0.000 0.479 343 V N 3.414 123.307 119.914 -0.035 0.000 3.234 343 V HA 0.692 4.765 4.120 -0.079 0.000 0.317 343 V C 0.212 176.365 176.094 0.098 0.000 1.081 343 V CA -0.242 62.044 62.300 -0.023 0.000 1.037 343 V CB 1.070 32.816 31.823 -0.129 0.000 1.148 343 V HN 1.007 nan 8.190 nan 0.000 0.453 344 Y N 0.357 120.625 120.300 -0.053 0.000 2.784 344 Y HA 0.407 4.912 4.550 -0.075 0.000 0.267 344 Y C 0.403 176.281 175.900 -0.036 0.000 1.117 344 Y CA 0.424 58.520 58.100 -0.006 0.000 1.231 344 Y CB 0.546 39.035 38.460 0.048 0.000 1.441 344 Y HN 0.910 nan 8.280 nan 0.000 0.469 345 E N -0.290 119.770 120.200 -0.233 0.000 2.451 345 E HA 0.551 4.854 4.350 -0.079 0.000 0.295 345 E C -0.508 176.013 176.600 -0.131 0.000 0.966 345 E CA -0.405 55.810 56.400 -0.309 0.000 0.808 345 E CB 1.566 30.948 29.700 -0.531 0.000 1.242 345 E HN 0.407 nan 8.360 nan 0.000 0.412 346 G N 1.473 110.222 108.800 -0.086 0.000 2.367 346 G HA2 0.169 4.082 3.960 -0.079 0.000 0.272 346 G HA3 0.169 4.082 3.960 -0.079 0.000 0.272 346 G C -1.661 173.254 174.900 0.025 0.000 1.271 346 G CA -0.822 44.264 45.100 -0.022 0.000 0.893 346 G HN 0.373 nan 8.290 nan 0.000 0.485 347 Q N -0.021 119.800 119.800 0.034 0.000 2.333 347 Q HA 0.620 4.913 4.340 -0.079 0.000 0.267 347 Q C -1.414 174.636 176.000 0.083 0.000 1.012 347 Q CA -0.543 55.261 55.803 0.002 0.000 0.824 347 Q CB 2.033 30.739 28.738 -0.054 0.000 1.290 347 Q HN 0.766 nan 8.270 nan 0.000 0.449 348 Y N -1.125 119.163 120.300 -0.020 0.000 2.588 348 Y HA 0.487 4.990 4.550 -0.079 0.000 0.343 348 Y C -0.793 175.094 175.900 -0.022 0.000 1.065 348 Y CA -1.208 56.895 58.100 0.005 0.000 1.038 348 Y CB 1.172 39.668 38.460 0.060 0.000 1.297 348 Y HN 0.413 nan 8.280 nan 0.000 0.467 349 N N 1.089 119.827 118.700 0.064 0.000 2.444 349 N HA 0.511 5.203 4.740 -0.079 0.000 0.271 349 N C -1.697 173.973 175.510 0.267 0.000 1.069 349 N CA -0.591 52.356 53.050 -0.172 0.000 0.965 349 N CB 2.017 40.217 38.487 -0.480 0.000 1.092 349 N HN 0.566 nan 8.380 nan 0.000 0.476 350 V N 2.438 122.434 119.914 0.138 0.000 2.891 350 V HA 0.223 4.296 4.120 -0.079 0.000 0.304 350 V C -1.200 175.129 176.094 0.393 0.000 1.171 350 V CA -0.920 61.644 62.300 0.439 0.000 0.943 350 V CB 1.883 33.955 31.823 0.414 0.000 1.037 350 V HN 0.560 nan 8.190 nan 0.000 0.427 351 K N 4.622 125.317 120.400 0.492 0.000 2.436 351 K HA 0.199 4.471 4.320 -0.079 0.000 0.282 351 K C 0.614 177.397 176.600 0.305 0.000 1.044 351 K CA 0.162 56.692 56.287 0.406 0.000 1.028 351 K CB 0.280 32.954 32.500 0.291 0.000 0.919 351 K HN 0.876 nan 8.250 nan 0.000 0.474 352 N N 0.804 119.699 118.700 0.325 0.000 2.271 352 N HA -0.081 4.612 4.740 -0.079 0.000 0.276 352 N C 1.115 176.705 175.510 0.133 0.000 1.292 352 N CA 0.241 53.416 53.050 0.209 0.000 0.934 352 N CB -0.482 38.075 38.487 0.116 0.000 1.037 352 N HN 0.341 nan 8.380 nan 0.000 0.483 353 S N -1.180 114.565 115.700 0.074 0.000 2.357 353 S HA -0.114 4.308 4.470 -0.079 0.000 0.221 353 S C 0.762 175.399 174.600 0.060 0.000 1.031 353 S CA 1.260 59.495 58.200 0.059 0.000 0.982 353 S CB -0.955 62.262 63.200 0.029 0.000 0.853 353 S HN 0.510 nan 8.310 nan 0.000 0.458 354 D N 0.552 120.980 120.400 0.048 0.000 2.350 354 D HA 0.211 4.804 4.640 -0.079 0.000 0.216 354 D C 1.521 177.874 176.300 0.088 0.000 0.968 354 D CA 1.014 55.046 54.000 0.052 0.000 0.894 354 D CB -0.453 40.363 40.800 0.027 0.000 0.909 354 D HN 0.598 nan 8.370 nan 0.000 0.520 355 G N -0.035 108.839 108.800 0.123 0.000 2.176 355 G HA2 -0.289 3.624 3.960 -0.079 0.000 0.253 355 G HA3 -0.289 3.624 3.960 -0.079 0.000 0.253 355 G C 0.130 175.156 174.900 0.209 0.000 0.979 355 G CA -0.264 44.928 45.100 0.153 0.000 0.641 355 G HN 0.229 nan 8.290 nan 0.000 0.530 356 E N 0.176 120.511 120.200 0.224 0.000 2.406 356 E HA 0.234 4.536 4.350 -0.079 0.000 0.258 356 E C -0.178 176.688 176.600 0.444 0.000 1.043 356 E CA -0.469 56.111 56.400 0.299 0.000 0.929 356 E CB 0.164 30.024 29.700 0.268 0.000 0.969 356 E HN 0.214 nan 8.360 nan 0.000 0.462 357 F N 3.338 123.396 119.950 0.181 0.000 2.438 357 F HA 0.450 4.929 4.527 -0.079 0.000 0.360 357 F C 0.528 176.308 175.800 -0.033 0.000 1.118 357 F CA -0.191 57.867 58.000 0.096 0.000 1.164 357 F CB 0.325 39.370 39.000 0.074 0.000 1.131 357 F HN 0.334 nan 8.300 nan 0.000 0.527 358 G N 5.879 114.205 108.800 -0.789 0.000 2.600 358 G HA2 0.325 4.238 3.960 -0.079 0.000 0.293 358 G HA3 0.325 4.238 3.960 -0.079 0.000 0.293 358 G C -2.912 171.161 174.900 -1.377 0.000 1.408 358 G CA -0.997 43.337 45.100 -1.277 0.000 0.782 358 G HN 0.221 nan 8.290 nan 0.000 0.482 359 P HA 0.030 nan 4.420 nan 0.000 0.285 359 P C -0.516 176.518 177.300 -0.444 0.000 1.521 359 P CA 0.269 63.011 63.100 -0.596 0.000 0.792 359 P CB -0.821 30.663 31.700 -0.360 0.000 1.613 360 Y N -0.262 119.921 120.300 -0.195 0.000 2.881 360 Y HA 0.462 4.965 4.550 -0.078 0.000 0.369 360 Y C 1.384 177.143 175.900 -0.236 0.000 1.066 360 Y CA -0.960 57.046 58.100 -0.157 0.000 1.616 360 Y CB 0.023 38.431 38.460 -0.085 0.000 1.436 360 Y HN 0.016 nan 8.280 nan 0.000 0.505 361 G N 0.546 109.131 108.800 -0.358 0.000 2.728 361 G HA2 0.386 4.299 3.960 -0.079 0.000 0.296 361 G HA3 0.386 4.299 3.960 -0.079 0.000 0.296 361 G C -0.734 173.892 174.900 -0.457 0.000 1.401 361 G CA -0.453 44.213 45.100 -0.724 0.000 1.007 361 G HN 0.072 nan 8.290 nan 0.000 0.527 362 T N 2.513 116.986 114.554 -0.135 0.000 2.799 362 T HA 0.396 4.699 4.350 -0.079 0.000 0.286 362 T C -0.380 174.385 174.700 0.109 0.000 0.973 362 T CA -0.313 61.781 62.100 -0.010 0.000 1.035 362 T CB 1.726 70.596 68.868 0.003 0.000 0.932 362 T HN 0.258 nan 8.240 nan 0.000 0.469 363 L N 3.707 124.968 121.223 0.062 0.000 2.272 363 L HA 0.482 4.775 4.340 -0.079 0.000 0.289 363 L C 0.077 176.896 176.870 -0.084 0.000 1.032 363 L CA -0.046 54.770 54.840 -0.040 0.000 0.810 363 L CB 0.828 42.793 42.059 -0.156 0.000 1.205 363 L HN 0.516 nan 8.230 nan 0.000 0.422 364 K N 3.026 123.394 120.400 -0.052 0.000 2.579 364 K HA 0.359 4.631 4.320 -0.079 0.000 0.225 364 K C -0.774 175.831 176.600 0.009 0.000 0.992 364 K CA -0.110 56.160 56.287 -0.028 0.000 1.018 364 K CB 0.749 33.260 32.500 0.018 0.000 1.249 364 K HN 0.570 nan 8.250 nan 0.000 0.489 365 S N 3.224 118.926 115.700 0.004 0.000 3.940 365 S HA 0.047 4.470 4.470 -0.079 0.000 0.210 365 S C 0.129 174.878 174.600 0.248 0.000 1.419 365 S CA -0.427 57.876 58.200 0.172 0.000 0.912 365 S CB 0.342 63.734 63.200 0.321 0.000 1.489 365 S HN 0.546 nan 8.310 nan 0.000 0.469 366 D N 1.493 121.951 120.400 0.097 0.000 2.240 366 D HA -0.028 4.565 4.640 -0.079 0.000 0.206 366 D C 0.586 176.760 176.300 -0.211 0.000 0.963 366 D CA 0.457 54.454 54.000 -0.006 0.000 0.863 366 D CB 0.042 40.839 40.800 -0.006 0.000 0.973 366 D HN 0.385 nan 8.370 nan 0.000 0.501 367 D N 0.553 120.871 120.400 -0.137 0.000 2.451 367 D HA -0.049 4.544 4.640 -0.079 0.000 0.254 367 D C -1.666 174.338 176.300 -0.493 0.000 1.204 367 D CA -1.204 52.677 54.000 -0.198 0.000 0.896 367 D CB 1.613 42.386 40.800 -0.046 0.000 1.136 367 D HN 0.005 nan 8.370 nan 0.000 0.499 368 P HA -0.091 nan 4.420 nan 0.000 0.218 368 P C 0.302 177.473 177.300 -0.215 0.000 1.149 368 P CA 0.859 63.554 63.100 -0.675 0.000 0.817 368 P CB 0.244 31.758 31.700 -0.310 0.000 0.785 369 N N -0.401 118.224 118.700 -0.125 0.000 2.839 369 N HA 0.131 4.824 4.740 -0.079 0.000 0.314 369 N C -0.990 174.498 175.510 -0.038 0.000 1.449 369 N CA -0.343 52.675 53.050 -0.053 0.000 1.050 369 N CB -0.263 38.198 38.487 -0.043 0.000 1.364 369 N HN -0.067 nan 8.380 nan 0.000 0.512 370 S N -1.005 114.726 115.700 0.053 0.000 2.542 370 S HA 0.335 4.758 4.470 -0.079 0.000 0.293 370 S C 0.595 175.335 174.600 0.235 0.000 1.089 370 S CA -0.657 57.599 58.200 0.094 0.000 0.961 370 S CB 0.775 64.073 63.200 0.164 0.000 1.062 370 S HN 0.117 nan 8.310 nan 0.000 0.483 371 Y N 1.979 122.475 120.300 0.327 0.000 2.128 371 Y HA -0.135 4.367 4.550 -0.081 0.000 0.284 371 Y C 2.483 178.700 175.900 0.528 0.000 1.154 371 Y CA 1.811 60.168 58.100 0.429 0.000 1.149 371 Y CB -0.694 37.958 38.460 0.321 0.000 0.976 371 Y HN 0.675 nan 8.280 nan 0.000 0.505 372 N N -1.028 118.013 118.700 0.569 0.000 2.205 372 N HA -0.237 4.456 4.740 -0.079 0.000 0.186 372 N C 1.702 177.490 175.510 0.463 0.000 1.015 372 N CA 1.345 54.685 53.050 0.484 0.000 0.862 372 N CB -0.704 38.020 38.487 0.395 0.000 0.986 372 N HN 0.368 nan 8.380 nan 0.000 0.429 373 Y N 1.986 122.475 120.300 0.314 0.000 2.062 373 Y HA -0.184 4.322 4.550 -0.072 0.000 0.272 373 Y C 2.273 178.182 175.900 0.015 0.000 1.117 373 Y CA 1.375 59.598 58.100 0.205 0.000 1.095 373 Y CB -0.701 37.859 38.460 0.168 0.000 0.985 373 Y HN -0.164 nan 8.280 nan 0.000 0.479 374 I N -0.447 120.168 120.570 0.075 0.000 2.194 374 I HA -0.344 3.778 4.170 -0.079 0.000 0.246 374 I C 2.183 178.199 176.117 -0.170 0.000 1.093 374 I CA 1.557 62.774 61.300 -0.138 0.000 1.355 374 I CB -0.964 36.954 38.000 -0.136 0.000 1.046 374 I HN 0.126 nan 8.210 nan 0.000 0.413 375 F N 0.630 120.645 119.950 0.107 0.000 2.365 375 F HA -0.035 4.442 4.527 -0.084 0.000 0.300 375 F C 2.411 178.189 175.800 -0.036 0.000 1.090 375 F CA 1.298 59.393 58.000 0.159 0.000 1.408 375 F CB -0.894 38.248 39.000 0.237 0.000 1.060 375 F HN 0.082 nan 8.300 nan 0.000 0.534 376 G N -1.543 107.079 108.800 -0.296 0.000 2.880 376 G HA2 -0.060 3.853 3.960 -0.079 0.000 0.209 376 G HA3 -0.060 3.853 3.960 -0.079 0.000 0.209 376 G C 1.434 175.851 174.900 -0.805 0.000 1.157 376 G CA 0.035 44.568 45.100 -0.946 0.000 0.779 376 G HN 0.177 nan 8.290 nan 0.000 0.539 377 Q N 0.251 119.714 119.800 -0.563 0.000 2.389 377 Q HA 0.105 4.398 4.340 -0.079 0.000 0.204 377 Q C 0.931 176.765 176.000 -0.275 0.000 0.944 377 Q CA 0.069 55.628 55.803 -0.406 0.000 0.908 377 Q CB 0.160 28.659 28.738 -0.398 0.000 1.002 377 Q HN 0.296 nan 8.270 nan 0.000 0.493 378 V N 2.770 122.529 119.914 -0.258 0.000 2.529 378 V HA -0.044 4.029 4.120 -0.079 0.000 0.292 378 V C 0.571 176.497 176.094 -0.281 0.000 1.028 378 V CA 0.156 62.265 62.300 -0.318 0.000 1.074 378 V CB 0.359 31.850 31.823 -0.552 0.000 0.958 378 V HN 0.037 nan 8.190 nan 0.000 0.481 379 K N 4.667 124.922 120.400 -0.243 0.000 2.449 379 K HA 0.288 4.561 4.320 -0.079 0.000 0.237 379 K C -0.343 176.154 176.600 -0.172 0.000 1.265 379 K CA 0.307 56.493 56.287 -0.168 0.000 1.193 379 K CB -0.324 32.099 32.500 -0.130 0.000 1.515 379 K HN 0.576 nan 8.250 nan 0.000 0.259 380 K N -0.094 120.201 120.400 -0.175 0.000 2.535 380 K HA 0.138 4.410 4.320 -0.079 0.000 0.251 380 K C -0.532 176.090 176.600 0.037 0.000 0.942 380 K CA -0.571 55.649 56.287 -0.111 0.000 0.798 380 K CB 1.870 34.226 32.500 -0.240 0.000 1.267 380 K HN 0.025 nan 8.250 nan 0.000 0.434 381 D N 1.395 121.832 120.400 0.061 0.000 2.103 381 D HA -0.202 4.391 4.640 -0.079 0.000 0.190 381 D C -0.132 176.269 176.300 0.167 0.000 0.997 381 D CA 1.740 55.798 54.000 0.097 0.000 0.833 381 D CB 0.212 41.050 40.800 0.065 0.000 0.961 381 D HN 0.314 nan 8.370 nan 0.000 0.447 382 Q N -1.203 118.711 119.800 0.190 0.000 2.423 382 Q HA 0.645 4.938 4.340 -0.079 0.000 0.278 382 Q C -1.218 174.990 176.000 0.347 0.000 1.097 382 Q CA -0.954 54.971 55.803 0.204 0.000 0.809 382 Q CB 2.512 31.299 28.738 0.082 0.000 1.391 382 Q HN 0.276 nan 8.270 nan 0.000 0.428 383 F N -0.924 119.040 119.950 0.023 0.000 2.714 383 F HA 0.676 5.173 4.527 -0.050 0.000 0.313 383 F C -2.028 173.806 175.800 0.057 0.000 1.104 383 F CA -1.726 56.281 58.000 0.013 0.000 1.005 383 F CB 0.298 39.261 39.000 -0.062 0.000 1.268 383 F HN 0.437 nan 8.300 nan 0.000 0.449 384 F N 2.899 122.750 119.950 -0.166 0.000 2.541 384 F HA 0.939 5.426 4.527 -0.066 0.000 0.331 384 F C -1.167 174.595 175.800 -0.063 0.000 1.057 384 F CA -2.078 55.773 58.000 -0.248 0.000 0.975 384 F CB 1.777 40.652 39.000 -0.209 0.000 1.246 384 F HN 0.800 nan 8.300 nan 0.000 0.484 385 I N 1.267 121.838 120.570 0.001 0.000 2.722 385 I HA 0.224 4.347 4.170 -0.079 0.000 0.292 385 I C -1.602 174.611 176.117 0.159 0.000 1.267 385 I CA -0.598 60.711 61.300 0.014 0.000 1.036 385 I CB 1.755 39.830 38.000 0.125 0.000 1.281 385 I HN 0.735 nan 8.210 nan 0.000 0.423 386 D N 7.440 127.945 120.400 0.174 0.000 2.359 386 D HA 0.184 4.777 4.640 -0.079 0.000 0.250 386 D C 1.101 177.617 176.300 0.360 0.000 1.264 386 D CA 0.151 54.292 54.000 0.235 0.000 0.911 386 D CB 0.840 41.766 40.800 0.209 0.000 1.056 386 D HN 0.540 nan 8.370 nan 0.000 0.499 387 L N 3.322 124.727 121.223 0.305 0.000 2.275 387 L HA -0.076 4.217 4.340 -0.079 0.000 0.215 387 L C 2.240 179.224 176.870 0.190 0.000 1.119 387 L CA 0.649 55.673 54.840 0.306 0.000 0.790 387 L CB -0.140 42.037 42.059 0.196 0.000 0.919 387 L HN 0.228 nan 8.230 nan 0.000 0.443 388 R N 0.321 120.919 120.500 0.164 0.000 2.235 388 R HA -0.057 4.236 4.340 -0.079 0.000 0.213 388 R C 1.442 177.814 176.300 0.120 0.000 1.059 388 R CA 0.615 56.779 56.100 0.106 0.000 0.997 388 R CB -0.037 30.316 30.300 0.090 0.000 0.884 388 R HN 0.263 nan 8.270 nan 0.000 0.462 389 K N 0.497 121.030 120.400 0.222 0.000 2.446 389 K HA 0.226 4.499 4.320 -0.079 0.000 0.203 389 K C -0.131 176.595 176.600 0.210 0.000 1.027 389 K CA -0.332 56.109 56.287 0.256 0.000 1.166 389 K CB 1.044 33.764 32.500 0.366 0.000 0.869 389 K HN 0.075 nan 8.250 nan 0.000 0.504 390 A N 1.150 123.928 122.820 -0.070 0.000 2.322 390 A HA 0.414 4.686 4.320 -0.079 0.000 0.269 390 A C -0.164 177.170 177.584 -0.417 0.000 1.094 390 A CA -0.341 51.275 52.037 -0.702 0.000 0.807 390 A CB 0.441 18.867 19.000 -0.957 0.000 1.047 390 A HN 0.178 nan 8.150 nan 0.000 0.487 391 N N -1.454 116.943 118.700 -0.506 0.000 2.708 391 N HA 0.602 5.295 4.740 -0.079 0.000 0.257 391 N C 0.419 175.797 175.510 -0.221 0.000 1.373 391 N CA 0.550 53.449 53.050 -0.252 0.000 0.843 391 N CB 1.815 40.221 38.487 -0.135 0.000 1.503 391 N HN 1.448 nan 8.380 nan 0.000 0.504 392 G N 0.242 108.970 108.800 -0.121 0.000 2.561 392 G HA2 -0.316 3.596 3.960 -0.079 0.000 0.289 392 G HA3 -0.316 3.596 3.960 -0.079 0.000 0.289 392 G C 0.914 175.772 174.900 -0.070 0.000 1.169 392 G CA 0.525 45.575 45.100 -0.083 0.000 0.980 392 G HN 0.773 nan 8.290 nan 0.000 0.550 393 V N 0.953 120.827 119.914 -0.066 0.000 2.626 393 V HA -0.012 4.061 4.120 -0.079 0.000 0.252 393 V C 2.911 178.999 176.094 -0.011 0.000 1.067 393 V CA 3.537 65.817 62.300 -0.033 0.000 1.081 393 V CB -0.802 30.991 31.823 -0.051 0.000 0.686 393 V HN 0.908 nan 8.190 nan 0.000 0.468 394 T N -0.139 114.351 114.554 -0.106 0.000 2.737 394 T HA -0.177 4.125 4.350 -0.079 0.000 0.265 394 T C 1.870 176.541 174.700 -0.049 0.000 1.038 394 T CA 1.962 63.995 62.100 -0.112 0.000 1.144 394 T CB -0.221 68.348 68.868 -0.498 0.000 0.866 394 T HN 0.513 nan 8.240 nan 0.000 0.434 395 K N 0.477 120.781 120.400 -0.161 0.000 2.057 395 K HA -0.105 4.167 4.320 -0.079 0.000 0.206 395 K C 2.276 178.878 176.600 0.004 0.000 1.050 395 K CA 1.388 57.613 56.287 -0.104 0.000 0.935 395 K CB -0.215 32.210 32.500 -0.124 0.000 0.715 395 K HN 0.223 nan 8.250 nan 0.000 0.439 396 T N -0.014 114.560 114.554 0.033 0.000 2.803 396 T HA -0.189 4.114 4.350 -0.079 0.000 0.269 396 T C 1.073 175.880 174.700 0.177 0.000 1.052 396 T CA 1.464 63.610 62.100 0.076 0.000 1.136 396 T CB -0.278 68.632 68.868 0.071 0.000 0.864 396 T HN 0.506 nan 8.240 nan 0.000 0.467 397 W N 1.125 122.440 121.300 0.025 0.000 2.443 397 W HA 0.165 4.777 4.660 -0.080 0.000 0.296 397 W C 1.469 178.125 176.519 0.228 0.000 1.202 397 W CA 0.018 57.433 57.345 0.117 0.000 1.312 397 W CB -0.539 28.944 29.460 0.039 0.000 1.120 397 W HN 0.055 nan 8.180 nan 0.000 0.536 398 L N 1.366 122.623 121.223 0.057 0.000 2.362 398 L HA -0.105 4.188 4.340 -0.079 0.000 0.219 398 L C 1.497 178.331 176.870 -0.061 0.000 1.134 398 L CA 1.512 56.296 54.840 -0.094 0.000 0.807 398 L CB -0.917 41.120 42.059 -0.035 0.000 0.927 398 L HN 0.081 nan 8.230 nan 0.000 0.447 399 N N -1.019 117.670 118.700 -0.019 0.000 2.205 399 N HA 0.072 4.765 4.740 -0.079 0.000 0.201 399 N C 0.057 175.541 175.510 -0.044 0.000 1.128 399 N CA 0.059 53.089 53.050 -0.034 0.000 0.867 399 N CB 0.755 39.225 38.487 -0.028 0.000 0.996 399 N HN 0.450 nan 8.380 nan 0.000 0.503 400 E N 0.976 121.150 120.200 -0.045 0.000 2.283 400 E HA 0.171 4.474 4.350 -0.079 0.000 0.271 400 E C -0.017 176.393 176.600 -0.318 0.000 1.031 400 E CA -0.509 55.786 56.400 -0.174 0.000 0.868 400 E CB 1.078 30.667 29.700 -0.184 0.000 1.094 400 E HN -0.043 nan 8.360 nan 0.000 0.401 401 Q N 2.380 121.971 119.800 -0.349 0.000 2.313 401 Q HA 0.155 4.448 4.340 -0.079 0.000 0.266 401 Q C -0.418 175.286 176.000 -0.492 0.000 0.989 401 Q CA 0.640 56.287 55.803 -0.260 0.000 0.890 401 Q CB 0.616 29.263 28.738 -0.152 0.000 1.200 401 Q HN 0.446 nan 8.270 nan 0.000 0.396 402 H N 1.283 120.341 119.070 -0.020 0.000 3.008 402 H HA 0.410 4.920 4.556 -0.077 0.000 0.354 402 H C -2.452 172.853 175.328 -0.038 0.000 1.252 402 H CA -1.750 54.198 56.048 -0.167 0.000 1.117 402 H CB 2.090 31.461 29.762 -0.652 0.000 1.857 402 H HN 0.360 nan 8.280 nan 0.000 0.547 403 P HA 0.330 nan 4.420 nan 0.000 0.279 403 P C -0.433 177.022 177.300 0.258 0.000 1.239 403 P CA -0.078 63.113 63.100 0.151 0.000 0.789 403 P CB 1.688 33.453 31.700 0.109 0.000 0.933 404 I N 2.387 123.130 120.570 0.289 0.000 3.074 404 I HA 0.382 4.505 4.170 -0.079 0.000 0.310 404 I C -0.762 175.534 176.117 0.299 0.000 1.153 404 I CA -1.622 59.890 61.300 0.354 0.000 0.993 404 I CB 2.126 40.342 38.000 0.360 0.000 1.237 404 I HN 0.100 nan 8.210 nan 0.000 0.443 405 F N 4.877 124.911 119.950 0.140 0.000 2.541 405 F HA 0.303 4.783 4.527 -0.078 0.000 0.378 405 F C 0.929 176.775 175.800 0.077 0.000 1.068 405 F CA 0.182 58.230 58.000 0.080 0.000 1.199 405 F CB 1.269 40.291 39.000 0.037 0.000 1.091 405 F HN 0.503 nan 8.300 nan 0.000 0.555 406 A N 4.738 127.343 122.820 -0.357 0.000 2.016 406 A HA 0.222 4.495 4.320 -0.079 0.000 0.217 406 A C 1.841 179.194 177.584 -0.385 0.000 1.162 406 A CA 0.716 52.582 52.037 -0.284 0.000 0.662 406 A CB -1.375 17.499 19.000 -0.210 0.000 0.812 406 A HN 1.815 nan 8.150 nan 0.000 0.450 407 G N -0.228 107.932 108.800 -1.066 0.000 2.305 407 G HA2 -0.218 3.695 3.960 -0.079 0.000 0.287 407 G HA3 -0.218 3.695 3.960 -0.079 0.000 0.287 407 G C 0.053 174.941 174.900 -0.019 0.000 1.036 407 G CA 0.337 45.003 45.100 -0.722 0.000 0.887 407 G HN 0.365 nan 8.290 nan 0.000 0.505 408 I N 0.693 121.234 120.570 -0.049 0.000 2.634 408 I HA 0.077 4.200 4.170 -0.079 0.000 0.284 408 I C 2.021 178.254 176.117 0.194 0.000 1.124 408 I CA 0.734 62.107 61.300 0.122 0.000 1.417 408 I CB 0.369 38.420 38.000 0.085 0.000 1.396 408 I HN 0.169 nan 8.210 nan 0.000 0.571 409 T N 2.684 117.380 114.554 0.237 0.000 2.746 409 T HA -0.119 4.184 4.350 -0.079 0.000 0.267 409 T C 1.008 175.823 174.700 0.192 0.000 1.039 409 T CA 1.314 63.537 62.100 0.205 0.000 1.142 409 T CB -0.182 68.746 68.868 0.100 0.000 0.866 409 T HN 0.732 nan 8.240 nan 0.000 0.444 410 T N 2.046 116.700 114.554 0.167 0.000 2.824 410 T HA 0.344 4.647 4.350 -0.079 0.000 0.280 410 T C -1.308 173.479 174.700 0.146 0.000 0.995 410 T CA -0.850 61.345 62.100 0.157 0.000 1.009 410 T CB 1.017 69.965 68.868 0.133 0.000 0.955 410 T HN 0.199 nan 8.240 nan 0.000 0.452 411 E N 2.781 123.067 120.200 0.144 0.000 2.129 411 E HA 0.593 4.896 4.350 -0.079 0.000 0.268 411 E C -0.069 176.586 176.600 0.090 0.000 0.900 411 E CA -1.011 55.458 56.400 0.116 0.000 0.755 411 E CB 1.758 31.543 29.700 0.141 0.000 1.117 411 E HN 0.811 nan 8.360 nan 0.000 0.410 412 G N 2.323 111.162 108.800 0.065 0.000 2.725 412 G HA2 0.349 4.262 3.960 -0.079 0.000 0.288 412 G HA3 0.349 4.262 3.960 -0.079 0.000 0.288 412 G C -2.351 172.568 174.900 0.031 0.000 1.399 412 G CA -1.233 43.899 45.100 0.053 0.000 0.859 412 G HN 0.186 nan 8.290 nan 0.000 0.479 413 P HA 0.069 nan 4.420 nan 0.000 0.225 413 P C 0.322 177.626 177.300 0.007 0.000 1.148 413 P CA 0.945 64.054 63.100 0.016 0.000 0.779 413 P CB 0.390 32.101 31.700 0.020 0.000 0.780 414 D N -1.491 118.920 120.400 0.018 0.000 2.398 414 D HA 0.175 4.768 4.640 -0.079 0.000 0.210 414 D C 0.467 176.771 176.300 0.006 0.000 1.094 414 D CA 0.173 54.187 54.000 0.024 0.000 0.839 414 D CB 0.382 41.215 40.800 0.054 0.000 0.963 414 D HN 0.221 nan 8.370 nan 0.000 0.506 415 I N 2.749 123.298 120.570 -0.036 0.000 2.406 415 I HA 0.253 4.376 4.170 -0.079 0.000 0.290 415 I C -2.180 173.784 176.117 -0.254 0.000 0.999 415 I CA -2.189 59.030 61.300 -0.135 0.000 1.124 415 I CB 2.125 40.127 38.000 0.004 0.000 1.289 415 I HN -0.302 nan 8.210 nan 0.000 0.441 416 P HA 0.111 nan 4.420 nan 0.000 0.271 416 P C -0.256 176.912 177.300 -0.221 0.000 1.216 416 P CA -0.320 62.550 63.100 -0.382 0.000 0.776 416 P CB 1.670 33.025 31.700 -0.575 0.000 0.881 417 K N 0.747 121.085 120.400 -0.102 0.000 2.262 417 K HA 0.080 4.353 4.320 -0.079 0.000 0.200 417 K C 0.669 177.262 176.600 -0.013 0.000 1.049 417 K CA 0.945 57.224 56.287 -0.014 0.000 0.979 417 K CB 0.083 32.621 32.500 0.064 0.000 0.773 417 K HN 0.754 nan 8.250 nan 0.000 0.474 418 T N -2.592 111.947 114.554 -0.024 0.000 2.889 418 T HA 0.590 4.893 4.350 -0.079 0.000 0.315 418 T C -0.699 173.990 174.700 -0.018 0.000 1.291 418 T CA -0.807 61.305 62.100 0.019 0.000 1.028 418 T CB 1.397 70.336 68.868 0.119 0.000 1.235 418 T HN -0.089 nan 8.240 nan 0.000 0.491 419 V N -1.521 118.400 119.914 0.012 0.000 3.074 419 V HA 0.837 4.910 4.120 -0.079 0.000 0.314 419 V C -1.223 174.909 176.094 0.062 0.000 1.117 419 V CA -1.182 61.124 62.300 0.010 0.000 1.014 419 V CB 1.737 33.562 31.823 0.004 0.000 1.057 419 V HN 0.974 nan 8.190 nan 0.000 0.438 420 D N 1.392 121.821 120.400 0.048 0.000 2.225 420 D HA 0.734 5.327 4.640 -0.079 0.000 0.248 420 D C -0.505 175.832 176.300 0.062 0.000 1.096 420 D CA 0.024 54.064 54.000 0.067 0.000 0.863 420 D CB 1.895 42.712 40.800 0.027 0.000 1.156 420 D HN 0.861 nan 8.370 nan 0.000 0.450 421 I N 0.180 120.823 120.570 0.121 0.000 3.006 421 I HA 0.349 4.472 4.170 -0.079 0.000 0.306 421 I C -1.236 174.951 176.117 0.117 0.000 1.250 421 I CA -0.700 60.636 61.300 0.060 0.000 0.996 421 I CB 1.887 39.892 38.000 0.009 0.000 1.261 421 I HN 0.357 nan 8.210 nan 0.000 0.442 422 S N 6.348 122.029 115.700 -0.032 0.000 2.567 422 S HA 0.237 4.659 4.470 -0.079 0.000 0.262 422 S C 0.741 175.218 174.600 -0.205 0.000 1.237 422 S CA -0.694 57.478 58.200 -0.047 0.000 1.093 422 S CB 0.978 64.133 63.200 -0.075 0.000 1.095 422 S HN 0.649 nan 8.310 nan 0.000 0.489 423 L N 3.782 124.769 121.223 -0.392 0.000 2.030 423 L HA -0.146 4.146 4.340 -0.079 0.000 0.222 423 L C 2.443 179.130 176.870 -0.305 0.000 1.082 423 L CA 2.562 57.095 54.840 -0.513 0.000 0.785 423 L CB -1.200 40.355 42.059 -0.840 0.000 0.895 423 L HN 0.792 nan 8.230 nan 0.000 0.439 424 G N -1.813 106.867 108.800 -0.199 0.000 2.501 424 G HA2 -0.242 3.671 3.960 -0.079 0.000 0.220 424 G HA3 -0.242 3.671 3.960 -0.079 0.000 0.220 424 G C 1.545 176.377 174.900 -0.114 0.000 1.114 424 G CA 0.828 45.864 45.100 -0.106 0.000 0.757 424 G HN 0.457 nan 8.290 nan 0.000 0.559 425 K N -0.247 120.056 120.400 -0.161 0.000 2.358 425 K HA 0.405 4.677 4.320 -0.079 0.000 0.197 425 K C 2.227 178.694 176.600 -0.221 0.000 1.025 425 K CA 0.401 56.600 56.287 -0.145 0.000 1.104 425 K CB 0.778 33.207 32.500 -0.119 0.000 0.855 425 K HN 0.231 nan 8.250 nan 0.000 0.531 426 A N 0.675 123.267 122.820 -0.380 0.000 1.942 426 A HA 0.268 4.541 4.320 -0.079 0.000 0.209 426 A C 0.286 177.400 177.584 -0.784 0.000 1.214 426 A CA 0.550 52.176 52.037 -0.685 0.000 0.686 426 A CB 0.254 18.616 19.000 -1.064 0.000 0.871 426 A HN 0.073 nan 8.150 nan 0.000 0.460 427 F N -0.922 118.964 119.950 -0.107 0.000 2.593 427 F HA 0.442 4.922 4.527 -0.079 0.000 0.320 427 F C 0.474 176.218 175.800 -0.094 0.000 1.060 427 F CA -1.475 56.456 58.000 -0.115 0.000 0.940 427 F CB 1.152 40.066 39.000 -0.144 0.000 1.268 427 F HN 0.010 nan 8.300 nan 0.000 0.475 428 D N 0.511 120.979 120.400 0.114 0.000 2.338 428 D HA 0.199 4.791 4.640 -0.079 0.000 0.224 428 D C 0.158 176.506 176.300 0.080 0.000 0.967 428 D CA 1.307 55.339 54.000 0.054 0.000 0.896 428 D CB 0.866 41.662 40.800 -0.007 0.000 1.028 428 D HN 0.181 nan 8.370 nan 0.000 0.493 429 I N 0.942 121.539 120.570 0.047 0.000 2.569 429 I HA 0.322 4.445 4.170 -0.079 0.000 0.296 429 I C -0.801 175.280 176.117 -0.060 0.000 1.028 429 I CA -0.748 60.573 61.300 0.034 0.000 1.082 429 I CB 3.028 41.028 38.000 0.001 0.000 1.264 429 I HN -0.192 nan 8.210 nan 0.000 0.429 430 L N 6.263 127.439 121.223 -0.078 0.000 2.386 430 L HA 0.755 5.048 4.340 -0.079 0.000 0.271 430 L C -1.462 175.226 176.870 -0.302 0.000 0.993 430 L CA -0.604 54.073 54.840 -0.271 0.000 0.819 430 L CB 1.856 43.715 42.059 -0.334 0.000 1.294 430 L HN 0.335 nan 8.230 nan 0.000 0.414 431 V N 3.852 123.531 119.914 -0.391 0.000 2.417 431 V HA 0.475 4.548 4.120 -0.079 0.000 0.291 431 V C -0.500 175.290 176.094 -0.507 0.000 1.024 431 V CA -0.489 61.584 62.300 -0.379 0.000 0.861 431 V CB 1.470 33.109 31.823 -0.307 0.000 0.985 431 V HN 0.796 nan 8.190 nan 0.000 0.436 432 Q N 4.570 123.948 119.800 -0.702 0.000 2.333 432 Q HA 0.622 4.915 4.340 -0.079 0.000 0.265 432 Q C -1.234 174.603 176.000 -0.271 0.000 0.989 432 Q CA -0.144 55.321 55.803 -0.563 0.000 0.842 432 Q CB 1.568 29.859 28.738 -0.746 0.000 1.262 432 Q HN 0.741 nan 8.270 nan 0.000 0.451 433 I N 4.724 125.225 120.570 -0.116 0.000 2.359 433 I HA 0.162 4.285 4.170 -0.079 0.000 0.284 433 I C 0.738 176.900 176.117 0.075 0.000 1.018 433 I CA -0.694 60.600 61.300 -0.010 0.000 1.173 433 I CB 1.748 39.720 38.000 -0.048 0.000 1.326 433 I HN 0.636 nan 8.210 nan 0.000 0.462 434 Q N 3.338 123.226 119.800 0.146 0.000 2.170 434 Q HA -0.114 4.179 4.340 -0.079 0.000 0.203 434 Q C 0.518 176.616 176.000 0.164 0.000 0.976 434 Q CA 1.269 57.201 55.803 0.214 0.000 0.858 434 Q CB -0.168 28.694 28.738 0.207 0.000 0.907 434 Q HN 0.418 nan 8.270 nan 0.000 0.433 435 K N 0.329 120.785 120.400 0.093 0.000 2.471 435 K HA 0.359 4.632 4.320 -0.079 0.000 0.252 435 K C -1.509 175.117 176.600 0.044 0.000 0.938 435 K CA -0.631 55.688 56.287 0.054 0.000 0.796 435 K CB 1.855 34.384 32.500 0.047 0.000 1.161 435 K HN -0.123 nan 8.250 nan 0.000 0.425 436 V N 1.631 121.564 119.914 0.033 0.000 2.487 436 V HA 0.707 4.780 4.120 -0.079 0.000 0.298 436 V C -0.122 176.008 176.094 0.061 0.000 1.028 436 V CA -0.758 61.573 62.300 0.052 0.000 0.860 436 V CB 1.071 32.915 31.823 0.036 0.000 0.991 436 V HN 0.813 nan 8.190 nan 0.000 0.427 437 S N 4.110 119.855 115.700 0.074 0.000 2.687 437 S HA 0.784 5.207 4.470 -0.079 0.000 0.283 437 S C -2.740 171.907 174.600 0.078 0.000 1.170 437 S CA -1.699 56.521 58.200 0.033 0.000 1.008 437 S CB 1.557 64.733 63.200 -0.041 0.000 1.026 437 S HN 0.614 nan 8.310 nan 0.000 0.541 438 P HA 0.162 nan 4.420 nan 0.000 0.269 438 P C -0.383 176.992 177.300 0.125 0.000 1.209 438 P CA -0.129 62.990 63.100 0.032 0.000 0.776 438 P CB 0.439 32.086 31.700 -0.088 0.000 0.876 439 S N 1.730 117.541 115.700 0.185 0.000 2.549 439 S HA -0.013 4.410 4.470 -0.079 0.000 0.286 439 S C 0.168 174.901 174.600 0.222 0.000 1.314 439 S CA -0.191 58.205 58.200 0.327 0.000 1.062 439 S CB -0.327 63.149 63.200 0.459 0.000 0.865 439 S HN 0.270 nan 8.310 nan 0.000 0.498 440 Q N 3.776 123.738 119.800 0.271 0.000 3.026 440 Q HA 0.109 4.401 4.340 -0.079 0.000 0.258 440 Q C 1.503 177.613 176.000 0.183 0.000 1.388 440 Q CA -0.343 55.570 55.803 0.183 0.000 1.000 440 Q CB -0.021 28.838 28.738 0.201 0.000 1.634 440 Q HN 0.755 nan 8.270 nan 0.000 0.571 441 V N -2.315 117.705 119.914 0.178 0.000 2.407 441 V HA -0.191 3.882 4.120 -0.079 0.000 0.248 441 V C 0.906 177.127 176.094 0.211 0.000 1.055 441 V CA 1.207 63.631 62.300 0.206 0.000 1.049 441 V CB -0.609 31.335 31.823 0.202 0.000 0.662 441 V HN 0.508 nan 8.190 nan 0.000 0.455 442 H N 0.000 119.093 119.070 0.038 0.000 2.539 442 H HA 0.000 4.509 4.556 -0.078 0.000 0.296 442 H CA 0.000 56.066 56.048 0.030 0.000 1.023 442 H CB 0.000 29.770 29.762 0.013 0.000 1.292 442 H HN 0.000 nan 8.280 nan 0.000 0.496