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 3gok_1_J DATA FIRST_RESID 46 DATA SEQUENCE FHVKSGLQIK KNAIIDDYKV TSQVLGLGIN GKVLQIFNKR TQEKFALKML DATA SEQUENCE QDCPKARREV ELHWRASQCP HIVRIVDVYE NLYAGRKCLL IVMECLDGGE DATA SEQUENCE LFSRIQDRGX XAFTEREASE IMKSIGEAIQ YLHSINIAHR DVKPENLLYT DATA SEQUENCE SKRPNAILKL TDFGFAKETT XXXXXXXXXX XXXXXAPEVL GPEKYDKSCD DATA SEQUENCE MWSLGVIMYI LLCGYPPFYS NXXXXXSPGM KTRIRMGQYE FPNPEWSEVS DATA SEQUENCE EEVKMLIRNL LKTEPTQRMT ITEFMNHPWI MQSTKVPQTP LHTSRVLKED DATA SEQUENCE KERWE 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 46 F HA 0.000 nan 4.527 nan 0.000 0.279 46 F C 0.000 175.921 175.800 0.202 0.000 0.967 46 F CA 0.000 58.085 58.000 0.142 0.000 1.383 46 F CB 0.000 39.046 39.000 0.077 0.000 1.145 47 H N 3.777 122.791 119.070 -0.093 0.000 2.685 47 H HA 0.603 5.159 4.556 -0.001 0.000 0.286 47 H C -0.434 174.855 175.328 -0.065 0.000 1.102 47 H CA -0.548 55.485 56.048 -0.024 0.000 1.254 47 H CB 0.942 30.682 29.762 -0.035 0.000 1.397 47 H HN 0.314 nan 8.280 nan 0.000 0.473 48 V N 0.783 120.778 119.914 0.135 0.000 2.630 48 V HA 0.610 4.729 4.120 -0.001 0.000 0.305 48 V C -0.155 175.996 176.094 0.094 0.000 1.046 48 V CA -1.006 61.357 62.300 0.105 0.000 0.934 48 V CB 2.210 34.126 31.823 0.156 0.000 1.003 48 V HN 0.352 nan 8.190 nan 0.000 0.451 49 K N 2.387 122.838 120.400 0.084 0.000 2.203 49 K HA 0.524 4.844 4.320 -0.001 0.000 0.251 49 K C 0.118 176.793 176.600 0.124 0.000 0.944 49 K CA -0.269 56.062 56.287 0.074 0.000 0.829 49 K CB 2.114 34.631 32.500 0.028 0.000 1.125 49 K HN 1.068 nan 8.250 nan 0.000 0.430 50 S N 0.101 115.893 115.700 0.153 0.000 2.573 50 S HA 0.293 4.763 4.470 -0.001 0.000 0.277 50 S C 0.714 175.528 174.600 0.356 0.000 1.346 50 S CA -0.455 57.867 58.200 0.203 0.000 1.034 50 S CB 0.792 64.099 63.200 0.178 0.000 0.879 50 S HN 0.634 nan 8.310 nan 0.000 0.528 51 G N 0.269 109.227 108.800 0.263 0.000 2.525 51 G HA2 0.484 4.443 3.960 -0.001 0.000 0.287 51 G HA3 0.484 4.443 3.960 -0.001 0.000 0.287 51 G C -0.793 174.095 174.900 -0.019 0.000 1.350 51 G CA -0.924 44.342 45.100 0.277 0.000 1.039 51 G HN 0.790 nan 8.290 nan 0.000 0.513 52 L N -0.317 120.621 121.223 -0.475 0.000 2.260 52 L HA 0.485 4.824 4.340 -0.001 0.000 0.289 52 L C -0.045 176.507 176.870 -0.531 0.000 1.057 52 L CA -0.618 53.611 54.840 -1.018 0.000 0.811 52 L CB 1.395 42.629 42.059 -1.376 0.000 1.184 52 L HN 0.431 nan 8.230 nan 0.000 0.429 53 Q N 5.254 124.781 119.800 -0.454 0.000 2.360 53 Q HA 0.412 4.751 4.340 -0.001 0.000 0.254 53 Q C -1.008 174.798 176.000 -0.322 0.000 0.975 53 Q CA -0.218 55.408 55.803 -0.294 0.000 0.912 53 Q CB 0.642 29.257 28.738 -0.205 0.000 1.212 53 Q HN 0.637 nan 8.270 nan 0.000 0.452 54 I N 4.444 124.851 120.570 -0.271 0.000 2.379 54 I HA 0.139 4.308 4.170 -0.001 0.000 0.290 54 I C 0.408 176.378 176.117 -0.245 0.000 1.063 54 I CA -0.271 60.874 61.300 -0.260 0.000 1.351 54 I CB 0.521 38.407 38.000 -0.189 0.000 1.410 54 I HN 0.511 nan 8.210 nan 0.000 0.505 55 K N 6.285 126.468 120.400 -0.361 0.000 2.350 55 K HA 0.121 4.440 4.320 -0.001 0.000 0.279 55 K C 0.732 177.238 176.600 -0.158 0.000 1.027 55 K CA -0.384 55.691 56.287 -0.354 0.000 0.969 55 K CB 1.413 33.456 32.500 -0.761 0.000 0.954 55 K HN 0.400 nan 8.250 nan 0.000 0.474 56 K N 1.376 121.742 120.400 -0.056 0.000 2.354 56 K HA 0.006 4.326 4.320 -0.001 0.000 0.194 56 K C 0.592 177.238 176.600 0.077 0.000 1.045 56 K CA 0.209 56.504 56.287 0.014 0.000 1.026 56 K CB 0.057 32.552 32.500 -0.007 0.000 0.866 56 K HN 0.719 nan 8.250 nan 0.000 0.530 57 N N 1.463 120.224 118.700 0.102 0.000 2.399 57 N HA 0.041 4.781 4.740 -0.001 0.000 0.250 57 N C -0.221 175.397 175.510 0.180 0.000 1.272 57 N CA -0.027 53.097 53.050 0.123 0.000 0.928 57 N CB 0.700 39.253 38.487 0.110 0.000 1.158 57 N HN -0.129 nan 8.380 nan 0.000 0.463 58 A N 1.175 124.056 122.820 0.102 0.000 2.511 58 A HA 0.065 4.384 4.320 -0.001 0.000 0.242 58 A C 1.483 179.064 177.584 -0.004 0.000 1.069 58 A CA -0.497 51.573 52.037 0.054 0.000 0.763 58 A CB -0.325 18.694 19.000 0.031 0.000 1.001 58 A HN 0.862 nan 8.150 nan 0.000 0.498 59 I N 2.634 123.106 120.570 -0.162 0.000 2.493 59 I HA -0.191 3.979 4.170 -0.001 0.000 0.254 59 I C 1.881 177.900 176.117 -0.163 0.000 1.160 59 I CA 1.657 62.680 61.300 -0.461 0.000 1.445 59 I CB -0.067 37.511 38.000 -0.702 0.000 1.086 59 I HN 0.834 nan 8.210 nan 0.000 0.433 60 I N -2.266 118.258 120.570 -0.077 0.000 2.916 60 I HA -0.148 4.021 4.170 -0.001 0.000 0.267 60 I C 1.410 177.528 176.117 0.002 0.000 1.263 60 I CA 0.880 62.171 61.300 -0.014 0.000 1.471 60 I CB -0.692 37.305 38.000 -0.004 0.000 1.089 60 I HN 0.056 nan 8.210 nan 0.000 0.468 61 D N 2.055 122.455 120.400 -0.001 0.000 2.144 61 D HA -0.148 4.492 4.640 -0.001 0.000 0.199 61 D C 1.578 177.863 176.300 -0.025 0.000 0.984 61 D CA 1.362 55.364 54.000 0.004 0.000 0.834 61 D CB -0.091 40.725 40.800 0.027 0.000 0.955 61 D HN 0.514 nan 8.370 nan 0.000 0.465 62 D N -1.730 118.641 120.400 -0.048 0.000 2.422 62 D HA 0.037 4.677 4.640 -0.001 0.000 0.218 62 D C -0.001 176.050 176.300 -0.415 0.000 1.047 62 D CA 0.303 54.173 54.000 -0.217 0.000 0.885 62 D CB 0.600 41.287 40.800 -0.189 0.000 1.035 62 D HN 0.233 nan 8.370 nan 0.000 0.502 63 Y N 0.246 120.517 120.300 -0.049 0.000 2.545 63 Y HA 0.356 4.906 4.550 -0.001 0.000 0.348 63 Y C 0.123 176.032 175.900 0.015 0.000 1.002 63 Y CA -1.178 56.916 58.100 -0.010 0.000 1.039 63 Y CB 1.938 40.355 38.460 -0.072 0.000 1.271 63 Y HN -0.447 nan 8.280 nan 0.000 0.467 64 K N 1.659 122.215 120.400 0.259 0.000 2.234 64 K HA 0.605 4.925 4.320 -0.001 0.000 0.277 64 K C -1.661 175.070 176.600 0.218 0.000 1.038 64 K CA -0.428 55.983 56.287 0.207 0.000 0.888 64 K CB 0.748 33.384 32.500 0.225 0.000 1.091 64 K HN 0.519 nan 8.250 nan 0.000 0.467 65 V N 5.254 125.241 119.914 0.121 0.000 2.318 65 V HA 0.131 4.250 4.120 -0.001 0.000 0.271 65 V C 0.584 176.725 176.094 0.079 0.000 1.030 65 V CA -0.687 61.650 62.300 0.062 0.000 0.844 65 V CB 0.552 32.365 31.823 -0.017 0.000 1.015 65 V HN 1.001 nan 8.190 nan 0.000 0.460 66 T N 1.627 116.248 114.554 0.111 0.000 2.754 66 T HA 0.228 4.577 4.350 -0.001 0.000 0.286 66 T C 0.897 175.627 174.700 0.049 0.000 0.997 66 T CA 0.121 62.288 62.100 0.112 0.000 0.982 66 T CB 1.370 70.351 68.868 0.189 0.000 1.027 66 T HN 0.730 nan 8.240 nan 0.000 0.529 67 S N -0.805 114.925 115.700 0.050 0.000 2.601 67 S HA 0.190 4.659 4.470 -0.001 0.000 0.244 67 S C 0.343 174.962 174.600 0.032 0.000 1.001 67 S CA -0.695 57.523 58.200 0.030 0.000 0.984 67 S CB -0.393 62.825 63.200 0.031 0.000 0.842 67 S HN 0.836 nan 8.310 nan 0.000 0.474 68 Q N 2.061 121.885 119.800 0.040 0.000 2.286 68 Q HA 0.270 4.610 4.340 -0.001 0.000 0.265 68 Q C -0.820 175.191 176.000 0.018 0.000 1.080 68 Q CA -0.228 55.597 55.803 0.037 0.000 0.906 68 Q CB 0.672 29.442 28.738 0.053 0.000 1.227 68 Q HN 0.337 nan 8.270 nan 0.000 0.409 69 V N 6.936 126.863 119.914 0.021 0.000 2.521 69 V HA -0.051 4.068 4.120 -0.001 0.000 0.286 69 V C 1.084 177.189 176.094 0.019 0.000 1.034 69 V CA 0.465 62.776 62.300 0.018 0.000 1.045 69 V CB 0.806 32.643 31.823 0.023 0.000 0.974 69 V HN 0.874 nan 8.190 nan 0.000 0.480 70 L N 4.385 125.616 121.223 0.013 0.000 2.616 70 L HA 0.504 4.844 4.340 -0.001 0.000 0.229 70 L C 0.917 177.804 176.870 0.028 0.000 1.110 70 L CA 0.562 55.412 54.840 0.017 0.000 0.884 70 L CB 0.251 42.312 42.059 0.004 0.000 1.115 70 L HN 0.864 nan 8.230 nan 0.000 0.481 71 G N -0.158 108.660 108.800 0.030 0.000 2.361 71 G HA2 0.352 4.312 3.960 -0.001 0.000 0.299 71 G HA3 0.352 4.312 3.960 -0.001 0.000 0.299 71 G C -2.104 172.818 174.900 0.038 0.000 1.544 71 G CA -0.767 44.356 45.100 0.038 0.000 0.860 71 G HN -0.175 nan 8.290 nan 0.000 0.610 72 L N 1.555 122.802 121.223 0.041 0.000 2.298 72 L HA 0.674 5.013 4.340 -0.001 0.000 0.284 72 L C 1.110 178.012 176.870 0.053 0.000 1.013 72 L CA 0.056 54.922 54.840 0.043 0.000 0.824 72 L CB 1.584 43.666 42.059 0.038 0.000 1.221 72 L HN 0.886 nan 8.230 nan 0.000 0.418 73 G N 1.955 110.792 108.800 0.062 0.000 2.528 73 G HA2 0.355 4.315 3.960 -0.001 0.000 0.289 73 G HA3 0.355 4.315 3.960 -0.001 0.000 0.289 73 G C 0.987 175.942 174.900 0.092 0.000 1.192 73 G CA -0.292 44.857 45.100 0.082 0.000 0.921 73 G HN 0.769 nan 8.290 nan 0.000 0.512 74 I N -1.598 119.049 120.570 0.127 0.000 2.361 74 I HA -0.021 4.148 4.170 -0.001 0.000 0.251 74 I C 0.853 177.033 176.117 0.103 0.000 1.133 74 I CA 1.271 62.671 61.300 0.166 0.000 1.413 74 I CB -0.224 37.982 38.000 0.343 0.000 1.073 74 I HN 0.545 nan 8.210 nan 0.000 0.424 75 N N 0.385 119.131 118.700 0.076 0.000 2.733 75 N HA 0.545 5.284 4.740 -0.001 0.000 0.271 75 N C -0.178 175.360 175.510 0.048 0.000 1.720 75 N CA -0.206 52.872 53.050 0.047 0.000 0.803 75 N CB 0.941 39.439 38.487 0.019 0.000 1.208 75 N HN 0.521 nan 8.380 nan 0.000 0.498 76 G N 1.719 110.549 108.800 0.049 0.000 2.627 76 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.680 76 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.680 76 G C -1.075 173.850 174.900 0.042 0.000 1.341 76 G CA -1.181 43.944 45.100 0.042 0.000 0.835 76 G HN 0.507 nan 8.290 nan 0.000 0.643 77 K N -0.145 120.274 120.400 0.032 0.000 2.102 77 K HA 0.776 5.096 4.320 -0.001 0.000 0.244 77 K C -0.194 176.417 176.600 0.018 0.000 1.021 77 K CA -0.912 55.392 56.287 0.029 0.000 0.913 77 K CB 1.685 34.199 32.500 0.024 0.000 1.062 77 K HN 0.427 nan 8.250 nan 0.000 0.485 78 V N 2.276 122.202 119.914 0.019 0.000 2.459 78 V HA 0.341 4.461 4.120 -0.001 0.000 0.295 78 V C -0.285 175.804 176.094 -0.008 0.000 1.029 78 V CA -0.867 61.438 62.300 0.009 0.000 0.874 78 V CB 0.969 32.808 31.823 0.027 0.000 0.985 78 V HN 0.575 nan 8.190 nan 0.000 0.438 79 L N 3.105 124.309 121.223 -0.032 0.000 2.322 79 L HA 0.612 4.951 4.340 -0.001 0.000 0.269 79 L C -0.206 176.621 176.870 -0.072 0.000 1.012 79 L CA -0.857 53.957 54.840 -0.043 0.000 0.815 79 L CB 1.838 43.866 42.059 -0.052 0.000 1.295 79 L HN 0.574 nan 8.230 nan 0.000 0.438 80 Q N 2.654 122.403 119.800 -0.085 0.000 2.286 80 Q HA 0.584 4.924 4.340 -0.001 0.000 0.257 80 Q C -0.962 174.892 176.000 -0.243 0.000 0.941 80 Q CA 0.020 55.715 55.803 -0.180 0.000 0.912 80 Q CB 0.971 29.613 28.738 -0.160 0.000 1.192 80 Q HN 0.484 nan 8.270 nan 0.000 0.410 81 I N -0.689 119.668 120.570 -0.355 0.000 3.074 81 I HA 0.691 4.861 4.170 -0.001 0.000 0.310 81 I C -1.354 174.530 176.117 -0.388 0.000 1.153 81 I CA -1.275 59.875 61.300 -0.250 0.000 0.993 81 I CB 1.919 39.858 38.000 -0.100 0.000 1.237 81 I HN 0.449 nan 8.210 nan 0.000 0.443 82 F N 1.234 121.332 119.950 0.248 0.000 2.540 82 F HA 0.407 4.933 4.527 -0.001 0.000 0.317 82 F C 0.153 176.167 175.800 0.356 0.000 1.104 82 F CA -0.571 57.595 58.000 0.278 0.000 0.913 82 F CB 1.796 40.882 39.000 0.142 0.000 1.170 82 F HN 0.547 nan 8.300 nan 0.000 0.450 83 N N 2.766 121.802 118.700 0.560 0.000 2.438 83 N HA 0.029 4.769 4.740 -0.001 0.000 0.267 83 N C 1.093 176.665 175.510 0.103 0.000 1.222 83 N CA 0.042 53.221 53.050 0.214 0.000 0.930 83 N CB 0.667 39.334 38.487 0.299 0.000 1.083 83 N HN 0.614 nan 8.380 nan 0.000 0.476 84 K N 2.495 122.877 120.400 -0.030 0.000 2.044 84 K HA -0.244 4.075 4.320 -0.001 0.000 0.210 84 K C 1.819 178.417 176.600 -0.004 0.000 1.049 84 K CA 1.764 58.051 56.287 -0.000 0.000 0.927 84 K CB 0.074 32.555 32.500 -0.033 0.000 0.713 84 K HN 0.648 nan 8.250 nan 0.000 0.443 85 R N -0.896 119.582 120.500 -0.036 0.000 2.093 85 R HA -0.013 4.326 4.340 -0.001 0.000 0.224 85 R C 2.067 178.380 176.300 0.021 0.000 1.101 85 R CA 1.624 57.718 56.100 -0.010 0.000 0.979 85 R CB -0.795 29.494 30.300 -0.017 0.000 0.877 85 R HN -0.100 nan 8.270 nan 0.000 0.441 86 T N -0.607 113.976 114.554 0.048 0.000 3.081 86 T HA 0.039 4.389 4.350 -0.001 0.000 0.255 86 T C 0.291 175.052 174.700 0.101 0.000 1.113 86 T CA 0.222 62.371 62.100 0.081 0.000 1.082 86 T CB -0.012 68.927 68.868 0.118 0.000 0.939 86 T HN 0.315 nan 8.240 nan 0.000 0.506 87 Q N 0.056 119.927 119.800 0.117 0.000 2.204 87 Q HA -0.177 4.163 4.340 -0.001 0.000 0.158 87 Q C 0.209 176.343 176.000 0.223 0.000 0.604 87 Q CA 1.325 57.205 55.803 0.128 0.000 1.414 87 Q CB -1.319 27.449 28.738 0.050 0.000 1.448 87 Q HN 0.744 nan 8.270 nan 0.000 0.905 88 E N 1.730 122.054 120.200 0.206 0.000 2.418 88 E HA 0.104 4.454 4.350 -0.001 0.000 0.261 88 E C 0.180 176.837 176.600 0.095 0.000 1.070 88 E CA 0.140 56.608 56.400 0.113 0.000 0.931 88 E CB 0.512 30.237 29.700 0.042 0.000 0.954 88 E HN 0.176 nan 8.360 nan 0.000 0.439 89 K N 2.581 122.886 120.400 -0.157 0.000 2.143 89 K HA 0.414 4.734 4.320 -0.001 0.000 0.272 89 K C -0.958 175.248 176.600 -0.655 0.000 1.001 89 K CA -0.434 55.672 56.287 -0.302 0.000 0.915 89 K CB 0.980 33.346 32.500 -0.223 0.000 1.047 89 K HN 0.231 nan 8.250 nan 0.000 0.458 90 F N -0.130 119.727 119.950 -0.156 0.000 2.664 90 F HA 0.537 5.063 4.527 -0.001 0.000 0.317 90 F C -0.730 174.966 175.800 -0.173 0.000 1.108 90 F CA -1.171 56.766 58.000 -0.105 0.000 0.957 90 F CB 2.217 41.187 39.000 -0.051 0.000 1.365 90 F HN 0.700 nan 8.300 nan 0.000 0.475 91 A N 1.616 124.496 122.820 0.099 0.000 2.318 91 A HA 0.775 5.094 4.320 -0.001 0.000 0.324 91 A C -1.859 175.703 177.584 -0.037 0.000 1.170 91 A CA -0.554 51.483 52.037 0.000 0.000 0.810 91 A CB 1.250 20.264 19.000 0.023 0.000 1.198 91 A HN 0.681 nan 8.150 nan 0.000 0.484 92 L N 2.092 123.267 121.223 -0.080 0.000 2.325 92 L HA 0.569 4.909 4.340 -0.001 0.000 0.281 92 L C -0.161 176.670 176.870 -0.065 0.000 1.004 92 L CA -0.224 54.548 54.840 -0.114 0.000 0.823 92 L CB 1.293 43.247 42.059 -0.175 0.000 1.236 92 L HN 0.673 nan 8.230 nan 0.000 0.415 93 K N 5.954 126.329 120.400 -0.040 0.000 2.235 93 K HA 0.509 4.828 4.320 -0.001 0.000 0.266 93 K C -1.122 175.463 176.600 -0.024 0.000 0.980 93 K CA -0.544 55.739 56.287 -0.008 0.000 0.849 93 K CB 1.055 33.579 32.500 0.040 0.000 1.098 93 K HN 0.698 nan 8.250 nan 0.000 0.445 94 M N 6.166 125.750 119.600 -0.026 0.000 2.129 94 M HA 0.346 4.825 4.480 -0.001 0.000 0.348 94 M C -1.089 175.212 176.300 0.001 0.000 1.116 94 M CA -0.670 54.608 55.300 -0.037 0.000 1.022 94 M CB 0.948 33.505 32.600 -0.072 0.000 1.599 94 M HN 0.486 nan 8.290 nan 0.000 0.449 95 L N 2.361 123.589 121.223 0.009 0.000 2.370 95 L HA 0.480 4.820 4.340 -0.001 0.000 0.266 95 L C -0.247 176.642 176.870 0.032 0.000 1.002 95 L CA -0.806 54.049 54.840 0.025 0.000 0.818 95 L CB 2.300 44.376 42.059 0.029 0.000 1.325 95 L HN 0.598 nan 8.230 nan 0.000 0.418 96 Q N 1.837 121.659 119.800 0.038 0.000 2.279 96 Q HA 0.079 4.419 4.340 -0.001 0.000 0.256 96 Q C -0.833 175.183 176.000 0.027 0.000 0.937 96 Q CA -0.616 55.212 55.803 0.043 0.000 0.933 96 Q CB 1.315 30.080 28.738 0.044 0.000 1.189 96 Q HN 0.435 nan 8.270 nan 0.000 0.417 97 D N 2.826 123.242 120.400 0.026 0.000 2.531 97 D HA 0.034 4.674 4.640 -0.001 0.000 0.239 97 D C -0.582 175.723 176.300 0.008 0.000 1.144 97 D CA 0.465 54.474 54.000 0.015 0.000 0.869 97 D CB 0.050 40.858 40.800 0.014 0.000 1.160 97 D HN 0.655 nan 8.370 nan 0.000 0.484 98 C N 2.641 121.942 119.300 0.002 0.000 3.165 98 C HA 0.406 4.865 4.460 -0.001 0.000 0.345 98 C C -1.976 173.010 174.990 -0.006 0.000 1.367 98 C CA -0.903 58.114 59.018 -0.003 0.000 1.205 98 C CB 0.954 28.691 27.740 -0.004 0.000 1.447 98 C HN 0.359 nan 8.230 nan 0.000 0.451 99 P HA -0.139 nan 4.420 nan 0.000 0.216 99 P C 1.411 178.704 177.300 -0.011 0.000 1.153 99 P CA 1.963 65.056 63.100 -0.011 0.000 0.858 99 P CB 0.022 31.714 31.700 -0.014 0.000 0.789 100 K N -0.187 120.202 120.400 -0.018 0.000 2.009 100 K HA -0.129 4.191 4.320 -0.001 0.000 0.210 100 K C 2.298 178.893 176.600 -0.008 0.000 1.049 100 K CA 1.824 58.095 56.287 -0.026 0.000 0.929 100 K CB -0.609 31.865 32.500 -0.043 0.000 0.714 100 K HN 0.037 nan 8.250 nan 0.000 0.440 101 A N 1.273 124.093 122.820 -0.000 0.000 1.930 101 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 101 A C 1.997 179.592 177.584 0.018 0.000 1.175 101 A CA 0.997 53.043 52.037 0.015 0.000 0.627 101 A CB -0.262 18.747 19.000 0.014 0.000 0.815 101 A HN 0.150 nan 8.150 nan 0.000 0.443 102 R N -0.473 120.031 120.500 0.007 0.000 2.096 102 R HA -0.100 4.239 4.340 -0.001 0.000 0.235 102 R C 2.277 178.587 176.300 0.015 0.000 1.127 102 R CA 1.601 57.703 56.100 0.003 0.000 0.968 102 R CB -0.547 29.750 30.300 -0.005 0.000 0.861 102 R HN 0.638 nan 8.270 nan 0.000 0.440 103 R N 0.846 121.358 120.500 0.021 0.000 2.073 103 R HA -0.110 4.230 4.340 -0.001 0.000 0.229 103 R C 2.154 178.494 176.300 0.067 0.000 1.120 103 R CA 1.484 57.605 56.100 0.036 0.000 0.967 103 R CB -0.083 30.232 30.300 0.025 0.000 0.862 103 R HN 0.264 nan 8.270 nan 0.000 0.436 104 E N -0.173 120.074 120.200 0.078 0.000 2.049 104 E HA -0.211 4.139 4.350 -0.001 0.000 0.198 104 E C 1.791 178.473 176.600 0.136 0.000 1.007 104 E CA 2.042 58.525 56.400 0.139 0.000 0.809 104 E CB 0.012 29.796 29.700 0.140 0.000 0.749 104 E HN 0.187 nan 8.360 nan 0.000 0.450 105 V N 1.558 121.523 119.914 0.086 0.000 2.287 105 V HA -0.243 3.876 4.120 -0.001 0.000 0.248 105 V C 2.542 178.685 176.094 0.082 0.000 1.053 105 V CA 2.071 64.406 62.300 0.058 0.000 1.027 105 V CB -0.627 31.197 31.823 0.001 0.000 0.646 105 V HN 0.328 nan 8.190 nan 0.000 0.447 106 E N 0.147 120.387 120.200 0.067 0.000 2.038 106 E HA -0.185 4.164 4.350 -0.001 0.000 0.195 106 E C 2.221 178.895 176.600 0.124 0.000 1.000 106 E CA 1.534 57.988 56.400 0.089 0.000 0.803 106 E CB -0.239 29.494 29.700 0.055 0.000 0.750 106 E HN 0.547 nan 8.360 nan 0.000 0.448 107 L N -0.572 120.700 121.223 0.082 0.000 2.056 107 L HA -0.169 4.170 4.340 -0.001 0.000 0.207 107 L C 2.658 179.444 176.870 -0.139 0.000 1.078 107 L CA 1.269 56.135 54.840 0.043 0.000 0.749 107 L CB -0.567 41.561 42.059 0.115 0.000 0.901 107 L HN 0.290 nan 8.230 nan 0.000 0.433 108 H N -0.774 118.047 119.070 -0.415 0.000 2.353 108 H HA -0.274 4.281 4.556 -0.001 0.000 0.300 108 H C 2.224 177.352 175.328 -0.332 0.000 1.090 108 H CA 1.664 57.201 56.048 -0.851 0.000 1.327 108 H CB -0.041 29.401 29.762 -0.534 0.000 1.383 108 H HN 0.438 nan 8.280 nan 0.000 0.508 109 W N 1.920 123.164 121.300 -0.093 0.000 2.338 109 W HA -0.227 4.433 4.660 -0.001 0.000 0.304 109 W C 2.141 178.651 176.519 -0.016 0.000 1.212 109 W CA 1.348 58.652 57.345 -0.069 0.000 1.264 109 W CB -0.222 29.197 29.460 -0.069 0.000 1.142 109 W HN 0.198 nan 8.180 nan 0.000 0.512 110 R N 0.501 120.985 120.500 -0.027 0.000 2.096 110 R HA -0.117 4.223 4.340 -0.001 0.000 0.235 110 R C 2.431 178.711 176.300 -0.032 0.000 1.127 110 R CA 2.123 58.184 56.100 -0.064 0.000 0.968 110 R CB -0.684 29.646 30.300 0.050 0.000 0.861 110 R HN 0.120 nan 8.270 nan 0.000 0.440 111 A N -1.111 121.704 122.820 -0.008 0.000 2.218 111 A HA 0.032 4.351 4.320 -0.001 0.000 0.209 111 A C 1.817 179.416 177.584 0.025 0.000 1.168 111 A CA 0.746 52.885 52.037 0.169 0.000 0.804 111 A CB -0.164 18.929 19.000 0.155 0.000 0.834 111 A HN 0.306 nan 8.150 nan 0.000 0.482 112 S N -0.297 115.327 115.700 -0.126 0.000 2.447 112 S HA -0.186 4.283 4.470 -0.001 0.000 0.233 112 S C 1.949 176.416 174.600 -0.222 0.000 1.006 112 S CA 1.447 59.564 58.200 -0.139 0.000 0.957 112 S CB -0.349 62.702 63.200 -0.249 0.000 0.773 112 S HN 0.710 nan 8.310 nan 0.000 0.507 113 Q N 0.109 119.738 119.800 -0.285 0.000 2.084 113 Q HA -0.078 4.262 4.340 -0.001 0.000 0.202 113 Q C 1.430 177.222 176.000 -0.345 0.000 0.978 113 Q CA 0.901 56.537 55.803 -0.280 0.000 0.844 113 Q CB -0.578 28.033 28.738 -0.212 0.000 0.898 113 Q HN 0.652 nan 8.270 nan 0.000 0.426 114 C N 2.560 121.526 119.300 -0.557 0.000 2.538 114 C HA -0.000 4.459 4.460 -0.001 0.000 0.408 114 C C -1.106 173.722 174.990 -0.271 0.000 1.421 114 C CA -1.385 57.271 59.018 -0.602 0.000 1.642 114 C CB 0.338 27.648 27.740 -0.716 0.000 2.553 114 C HN 0.323 nan 8.230 nan 0.000 0.604 115 P HA -0.086 nan 4.420 nan 0.000 0.222 115 P C 0.723 177.811 177.300 -0.353 0.000 1.147 115 P CA 1.589 64.523 63.100 -0.278 0.000 0.790 115 P CB -0.151 31.352 31.700 -0.329 0.000 0.780 116 H N -1.657 117.368 119.070 -0.076 0.000 2.505 116 H HA 0.339 4.894 4.556 -0.001 0.000 0.286 116 H C 0.451 175.761 175.328 -0.030 0.000 1.072 116 H CA -0.171 55.846 56.048 -0.052 0.000 1.141 116 H CB 0.331 30.062 29.762 -0.052 0.000 1.550 116 H HN 0.204 nan 8.280 nan 0.000 0.547 117 I N 0.836 121.443 120.570 0.061 0.000 2.465 117 I HA 0.067 4.237 4.170 -0.001 0.000 0.291 117 I C 0.175 176.366 176.117 0.123 0.000 1.014 117 I CA -0.901 60.470 61.300 0.117 0.000 1.093 117 I CB 3.185 41.292 38.000 0.178 0.000 1.267 117 I HN -0.186 nan 8.210 nan 0.000 0.431 118 V N 7.334 127.356 119.914 0.180 0.000 2.584 118 V HA -0.018 4.101 4.120 -0.001 0.000 0.303 118 V C 0.552 176.802 176.094 0.260 0.000 1.035 118 V CA 0.407 62.830 62.300 0.205 0.000 1.172 118 V CB 0.350 32.314 31.823 0.235 0.000 0.896 118 V HN 0.720 nan 8.190 nan 0.000 0.486 119 R N 6.068 126.655 120.500 0.144 0.000 2.265 119 R HA 0.398 4.738 4.340 -0.001 0.000 0.314 119 R C -0.261 176.089 176.300 0.083 0.000 1.053 119 R CA -0.561 55.593 56.100 0.090 0.000 0.931 119 R CB 0.545 30.873 30.300 0.048 0.000 1.024 119 R HN 0.795 nan 8.270 nan 0.000 0.457 120 I N 5.068 125.656 120.570 0.031 0.000 2.471 120 I HA -0.058 4.112 4.170 -0.001 0.000 0.286 120 I C 1.258 177.448 176.117 0.121 0.000 1.079 120 I CA -0.189 61.126 61.300 0.025 0.000 1.398 120 I CB 1.605 39.618 38.000 0.023 0.000 1.403 120 I HN 0.560 nan 8.210 nan 0.000 0.530 121 V N 4.803 124.758 119.914 0.068 0.000 2.446 121 V HA 0.031 4.151 4.120 -0.001 0.000 0.244 121 V C 0.263 176.375 176.094 0.030 0.000 1.039 121 V CA 1.442 63.770 62.300 0.048 0.000 1.045 121 V CB -0.349 31.433 31.823 -0.069 0.000 0.681 121 V HN 0.757 nan 8.190 nan 0.000 0.459 122 D N -2.173 118.218 120.400 -0.016 0.000 2.663 122 D HA 0.453 5.092 4.640 -0.001 0.000 0.233 122 D C -1.522 174.712 176.300 -0.111 0.000 1.240 122 D CA -0.107 53.837 54.000 -0.093 0.000 0.774 122 D CB 3.002 43.775 40.800 -0.045 0.000 1.443 122 D HN -0.129 nan 8.370 nan 0.000 0.441 123 V N 2.072 121.840 119.914 -0.245 0.000 2.531 123 V HA 0.433 4.552 4.120 -0.001 0.000 0.301 123 V C -1.040 174.904 176.094 -0.250 0.000 1.034 123 V CA -0.655 61.546 62.300 -0.165 0.000 0.865 123 V CB 1.265 32.976 31.823 -0.188 0.000 0.995 123 V HN 0.418 nan 8.190 nan 0.000 0.424 124 Y N 1.889 122.131 120.300 -0.095 0.000 2.420 124 Y HA 0.539 5.088 4.550 -0.001 0.000 0.334 124 Y C 0.421 176.285 175.900 -0.060 0.000 1.094 124 Y CA -0.676 57.384 58.100 -0.068 0.000 1.126 124 Y CB 1.739 40.166 38.460 -0.055 0.000 1.217 124 Y HN 0.614 nan 8.280 nan 0.000 0.462 125 E N 3.197 123.452 120.200 0.092 0.000 2.141 125 E HA 0.354 4.704 4.350 -0.001 0.000 0.259 125 E C -1.421 175.226 176.600 0.077 0.000 0.883 125 E CA -0.281 56.151 56.400 0.054 0.000 0.744 125 E CB 0.456 30.158 29.700 0.005 0.000 1.150 125 E HN 0.835 nan 8.360 nan 0.000 0.420 126 N N 3.244 121.990 118.700 0.076 0.000 2.469 126 N HA 0.453 5.193 4.740 -0.001 0.000 0.286 126 N C -1.102 174.455 175.510 0.078 0.000 1.275 126 N CA -0.822 52.273 53.050 0.075 0.000 0.790 126 N CB 1.624 40.148 38.487 0.062 0.000 1.446 126 N HN 0.268 nan 8.380 nan 0.000 0.501 127 L N 2.145 123.419 121.223 0.085 0.000 2.272 127 L HA 0.347 4.686 4.340 -0.001 0.000 0.289 127 L C -1.357 175.613 176.870 0.166 0.000 1.032 127 L CA -0.479 54.418 54.840 0.095 0.000 0.810 127 L CB 0.401 42.496 42.059 0.060 0.000 1.205 127 L HN 0.527 nan 8.230 nan 0.000 0.422 128 Y N 3.916 124.218 120.300 0.003 0.000 2.332 128 Y HA 0.508 5.058 4.550 -0.001 0.000 0.326 128 Y C 0.395 176.296 175.900 0.002 0.000 0.978 128 Y CA -1.057 57.044 58.100 0.002 0.000 1.205 128 Y CB 1.475 39.935 38.460 -0.000 0.000 1.131 128 Y HN 0.686 nan 8.280 nan 0.000 0.462 129 A N 4.153 126.760 122.820 -0.356 0.000 2.519 129 A HA 0.012 4.331 4.320 -0.001 0.000 0.297 129 A C 1.586 179.076 177.584 -0.156 0.000 1.472 129 A CA 1.483 53.321 52.037 -0.332 0.000 0.739 129 A CB -2.039 16.637 19.000 -0.540 0.000 1.096 129 A HN 2.450 nan 8.150 nan 0.000 0.414 130 G N -1.369 107.388 108.800 -0.072 0.000 2.244 130 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.274 130 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.274 130 G C 0.258 175.146 174.900 -0.020 0.000 1.002 130 G CA 1.356 46.436 45.100 -0.033 0.000 0.740 130 G HN 1.238 nan 8.290 nan 0.000 0.516 131 R N -0.578 119.916 120.500 -0.010 0.000 2.740 131 R HA 0.444 4.783 4.340 -0.001 0.000 0.282 131 R C 0.265 176.594 176.300 0.048 0.000 0.969 131 R CA -0.965 55.143 56.100 0.014 0.000 0.918 131 R CB 1.361 31.665 30.300 0.007 0.000 1.175 131 R HN 0.135 nan 8.270 nan 0.000 0.464 132 K N 0.925 121.349 120.400 0.039 0.000 2.319 132 K HA 0.185 4.504 4.320 -0.001 0.000 0.265 132 K C -0.736 175.899 176.600 0.059 0.000 1.000 132 K CA 0.156 56.470 56.287 0.045 0.000 0.943 132 K CB 0.669 33.184 32.500 0.027 0.000 0.950 132 K HN 0.446 nan 8.250 nan 0.000 0.485 133 C N 3.220 122.555 119.300 0.059 0.000 2.608 133 C HA 0.312 4.771 4.460 -0.001 0.000 0.325 133 C C -1.096 173.915 174.990 0.035 0.000 1.147 133 C CA -1.056 57.995 59.018 0.056 0.000 1.359 133 C CB 0.878 28.659 27.740 0.069 0.000 1.912 133 C HN 0.552 nan 8.230 nan 0.000 0.466 134 L N 4.567 125.805 121.223 0.023 0.000 2.265 134 L HA 0.531 4.871 4.340 -0.001 0.000 0.288 134 L C -0.175 176.702 176.870 0.011 0.000 1.058 134 L CA 0.276 55.125 54.840 0.015 0.000 0.809 134 L CB 0.640 42.701 42.059 0.005 0.000 1.179 134 L HN 0.557 nan 8.230 nan 0.000 0.429 135 L N 5.605 126.843 121.223 0.026 0.000 2.305 135 L HA 0.548 4.888 4.340 -0.001 0.000 0.284 135 L C -0.131 176.751 176.870 0.019 0.000 1.013 135 L CA -0.349 54.490 54.840 -0.002 0.000 0.819 135 L CB 1.629 43.661 42.059 -0.044 0.000 1.227 135 L HN 0.397 nan 8.230 nan 0.000 0.417 136 I N 3.823 124.381 120.570 -0.020 0.000 2.321 136 I HA 0.312 4.481 4.170 -0.001 0.000 0.291 136 I C -0.262 175.818 176.117 -0.063 0.000 0.998 136 I CA -0.781 60.500 61.300 -0.032 0.000 1.227 136 I CB 1.959 39.935 38.000 -0.039 0.000 1.368 136 I HN 0.233 nan 8.210 nan 0.000 0.466 137 V N 7.630 127.497 119.914 -0.077 0.000 2.383 137 V HA 0.431 4.551 4.120 -0.001 0.000 0.275 137 V C 0.289 176.344 176.094 -0.066 0.000 1.036 137 V CA -0.395 61.813 62.300 -0.154 0.000 0.889 137 V CB 1.127 32.760 31.823 -0.316 0.000 0.985 137 V HN 0.693 nan 8.190 nan 0.000 0.459 138 M N 2.837 122.442 119.600 0.008 0.000 2.644 138 M HA 0.682 5.162 4.480 -0.001 0.000 0.304 138 M C -0.099 176.340 176.300 0.233 0.000 1.215 138 M CA -0.862 54.494 55.300 0.094 0.000 0.871 138 M CB 1.932 34.582 32.600 0.085 0.000 1.740 138 M HN 0.720 nan 8.290 nan 0.000 0.464 139 E N 0.432 120.786 120.200 0.257 0.000 2.508 139 E HA 0.034 4.383 4.350 -0.001 0.000 0.266 139 E C -1.031 175.643 176.600 0.124 0.000 1.010 139 E CA -0.407 56.145 56.400 0.253 0.000 0.955 139 E CB 0.673 30.470 29.700 0.162 0.000 0.946 139 E HN 0.675 nan 8.360 nan 0.000 0.454 140 C N 4.998 124.302 119.300 0.007 0.000 2.373 140 C HA 0.247 4.706 4.460 -0.001 0.000 0.354 140 C C 0.396 175.380 174.990 -0.009 0.000 1.249 140 C CA -0.577 58.420 59.018 -0.035 0.000 1.784 140 C CB -1.414 26.241 27.740 -0.141 0.000 2.408 140 C HN 0.685 nan 8.230 nan 0.000 0.542 141 L N 6.403 127.638 121.223 0.020 0.000 2.598 141 L HA 0.245 4.585 4.340 -0.001 0.000 0.241 141 L C 0.754 177.649 176.870 0.041 0.000 1.244 141 L CA -0.059 54.804 54.840 0.039 0.000 1.198 141 L CB -0.117 41.971 42.059 0.048 0.000 1.448 141 L HN 0.753 nan 8.230 nan 0.000 0.406 142 D N -1.022 119.394 120.400 0.027 0.000 2.349 142 D HA -0.061 4.578 4.640 -0.001 0.000 0.224 142 D C 1.852 178.179 176.300 0.045 0.000 1.029 142 D CA 0.280 54.296 54.000 0.027 0.000 0.879 142 D CB 0.251 41.056 40.800 0.007 0.000 0.906 142 D HN 0.352 nan 8.370 nan 0.000 0.528 143 G N -0.187 108.658 108.800 0.075 0.000 2.559 143 G HA2 0.278 4.237 3.960 -0.001 0.000 0.216 143 G HA3 0.278 4.237 3.960 -0.001 0.000 0.216 143 G C 1.018 175.990 174.900 0.119 0.000 1.126 143 G CA 0.105 45.265 45.100 0.099 0.000 0.778 143 G HN 0.736 nan 8.290 nan 0.000 0.543 144 G N -0.464 108.401 108.800 0.109 0.000 2.760 144 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.246 144 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.246 144 G C -0.305 174.669 174.900 0.122 0.000 1.359 144 G CA -0.294 44.866 45.100 0.100 0.000 0.861 144 G HN 0.492 nan 8.290 nan 0.000 0.541 145 E N -0.543 119.718 120.200 0.102 0.000 2.392 145 E HA 0.345 4.695 4.350 -0.001 0.000 0.259 145 E C 1.590 178.238 176.600 0.080 0.000 1.108 145 E CA -0.190 56.255 56.400 0.074 0.000 0.916 145 E CB 1.131 30.893 29.700 0.103 0.000 0.989 145 E HN 0.620 nan 8.360 nan 0.000 0.432 146 L N 1.471 122.652 121.223 -0.070 0.000 2.012 146 L HA -0.171 4.169 4.340 -0.001 0.000 0.210 146 L C 1.564 178.357 176.870 -0.128 0.000 1.073 146 L CA 1.824 56.565 54.840 -0.165 0.000 0.748 146 L CB -0.277 41.467 42.059 -0.525 0.000 0.891 146 L HN 0.600 nan 8.230 nan 0.000 0.431 147 F N -1.195 118.809 119.950 0.091 0.000 2.748 147 F HA -0.008 4.518 4.527 -0.001 0.000 0.299 147 F C 2.254 178.065 175.800 0.018 0.000 1.154 147 F CA 0.460 58.489 58.000 0.048 0.000 1.446 147 F CB -0.185 38.896 39.000 0.134 0.000 1.112 147 F HN 0.059 nan 8.300 nan 0.000 0.584 148 S N -0.311 115.501 115.700 0.187 0.000 2.395 148 S HA -0.044 4.426 4.470 -0.001 0.000 0.225 148 S C 2.129 176.759 174.600 0.050 0.000 1.027 148 S CA 0.431 58.698 58.200 0.112 0.000 0.965 148 S CB -0.084 63.182 63.200 0.110 0.000 0.812 148 S HN 0.265 nan 8.310 nan 0.000 0.482 149 R N 0.907 121.435 120.500 0.046 0.000 2.092 149 R HA 0.039 4.378 4.340 -0.001 0.000 0.231 149 R C 1.950 178.202 176.300 -0.080 0.000 1.119 149 R CA 0.896 56.979 56.100 -0.028 0.000 0.970 149 R CB -0.482 29.779 30.300 -0.065 0.000 0.864 149 R HN 0.368 nan 8.270 nan 0.000 0.440 150 I N 0.713 121.227 120.570 -0.094 0.000 2.315 150 I HA -0.216 3.953 4.170 -0.001 0.000 0.248 150 I C 2.281 178.299 176.117 -0.166 0.000 1.117 150 I CA 1.138 62.291 61.300 -0.244 0.000 1.404 150 I CB -1.110 36.689 38.000 -0.334 0.000 1.071 150 I HN 0.221 nan 8.210 nan 0.000 0.419 151 Q N 0.576 120.327 119.800 -0.083 0.000 2.500 151 Q HA -0.164 4.175 4.340 -0.001 0.000 0.213 151 Q C -0.455 175.509 176.000 -0.060 0.000 0.974 151 Q CA 0.797 56.554 55.803 -0.077 0.000 0.918 151 Q CB 0.102 28.809 28.738 -0.052 0.000 0.980 151 Q HN 0.392 nan 8.270 nan 0.000 0.505 152 D N 0.112 120.478 120.400 -0.057 0.000 2.683 152 D HA 0.258 4.898 4.640 -0.001 0.000 0.309 152 D C -0.552 175.722 176.300 -0.043 0.000 1.238 152 D CA -0.102 53.872 54.000 -0.042 0.000 0.936 152 D CB 0.656 41.436 40.800 -0.033 0.000 1.001 152 D HN 0.086 nan 8.370 nan 0.000 0.505 153 R N -0.187 120.290 120.500 -0.039 0.000 2.994 153 R HA 0.864 5.203 4.340 -0.001 0.000 0.106 153 R C 0.095 176.382 176.300 -0.021 0.000 0.654 153 R CA -0.745 55.339 56.100 -0.026 0.000 0.423 153 R CB 0.428 30.718 30.300 -0.017 0.000 0.572 153 R HN 0.208 nan 8.270 nan 0.000 0.333 158 F N 2.030 121.958 119.950 -0.036 0.000 2.394 158 F HA 0.595 5.122 4.527 -0.001 0.000 0.340 158 F C 0.993 176.778 175.800 -0.025 0.000 1.105 158 F CA 0.556 58.541 58.000 -0.024 0.000 1.124 158 F CB 1.387 40.379 39.000 -0.014 0.000 1.145 158 F HN 0.813 nan 8.300 nan 0.000 0.505 159 T N 0.954 115.224 114.554 -0.473 0.000 2.932 159 T HA 0.228 4.578 4.350 -0.001 0.000 0.289 159 T C 0.715 175.107 174.700 -0.513 0.000 1.039 159 T CA -0.750 61.123 62.100 -0.378 0.000 1.024 159 T CB 1.754 70.496 68.868 -0.210 0.000 1.090 159 T HN 0.821 nan 8.240 nan 0.000 0.496 160 E N 0.453 120.494 120.200 -0.265 0.000 2.118 160 E HA -0.229 4.120 4.350 -0.001 0.000 0.195 160 E C 2.148 178.648 176.600 -0.166 0.000 0.992 160 E CA 1.021 57.342 56.400 -0.132 0.000 0.804 160 E CB -0.002 29.709 29.700 0.019 0.000 0.741 160 E HN 0.693 nan 8.360 nan 0.000 0.458 161 R N 0.533 120.904 120.500 -0.215 0.000 2.092 161 R HA -0.153 4.187 4.340 -0.001 0.000 0.231 161 R C 1.898 178.026 176.300 -0.286 0.000 1.119 161 R CA 1.761 57.707 56.100 -0.257 0.000 0.970 161 R CB 0.009 30.196 30.300 -0.190 0.000 0.864 161 R HN 0.190 nan 8.270 nan 0.000 0.440 162 E N -0.077 119.941 120.200 -0.304 0.000 2.150 162 E HA -0.124 4.225 4.350 -0.001 0.000 0.193 162 E C 1.935 178.427 176.600 -0.179 0.000 0.985 162 E CA 0.968 57.230 56.400 -0.230 0.000 0.814 162 E CB -0.048 29.526 29.700 -0.210 0.000 0.752 162 E HN 0.470 nan 8.360 nan 0.000 0.466 163 A N 0.974 123.603 122.820 -0.319 0.000 1.933 163 A HA -0.220 4.099 4.320 -0.001 0.000 0.218 163 A C 2.258 179.832 177.584 -0.016 0.000 1.175 163 A CA 1.773 53.808 52.037 -0.002 0.000 0.628 163 A CB -0.647 18.393 19.000 0.067 0.000 0.814 163 A HN 0.236 nan 8.150 nan 0.000 0.444 164 S N -0.527 114.944 115.700 -0.381 0.000 2.368 164 S HA -0.213 4.257 4.470 -0.001 0.000 0.225 164 S C 1.873 176.234 174.600 -0.398 0.000 1.030 164 S CA 1.814 59.497 58.200 -0.862 0.000 0.999 164 S CB -0.330 62.047 63.200 -1.371 0.000 0.844 164 S HN 0.657 nan 8.310 nan 0.000 0.459 165 E N 0.276 120.327 120.200 -0.248 0.000 2.106 165 E HA -0.023 4.327 4.350 -0.001 0.000 0.192 165 E C 1.996 178.567 176.600 -0.048 0.000 0.984 165 E CA 1.323 57.645 56.400 -0.130 0.000 0.806 165 E CB -0.168 29.483 29.700 -0.083 0.000 0.750 165 E HN 0.576 nan 8.360 nan 0.000 0.458 166 I N 0.391 120.969 120.570 0.013 0.000 2.163 166 I HA -0.269 3.900 4.170 -0.001 0.000 0.240 166 I C 2.238 178.371 176.117 0.027 0.000 1.081 166 I CA 0.731 62.063 61.300 0.053 0.000 1.353 166 I CB -0.157 37.926 38.000 0.138 0.000 1.054 166 I HN 0.187 nan 8.210 nan 0.000 0.407 167 M N 0.481 120.133 119.600 0.087 0.000 2.202 167 M HA -0.228 4.251 4.480 -0.001 0.000 0.262 167 M C 2.253 178.658 176.300 0.174 0.000 1.063 167 M CA 1.643 57.053 55.300 0.184 0.000 1.097 167 M CB -1.138 31.691 32.600 0.381 0.000 1.382 167 M HN 0.192 nan 8.290 nan 0.000 0.413 168 K N 0.163 120.590 120.400 0.046 0.000 2.057 168 K HA -0.133 4.187 4.320 -0.001 0.000 0.206 168 K C 2.094 178.652 176.600 -0.070 0.000 1.050 168 K CA 1.854 58.148 56.287 0.010 0.000 0.935 168 K CB 0.031 32.485 32.500 -0.077 0.000 0.715 168 K HN 0.375 nan 8.250 nan 0.000 0.439 169 S N 0.313 115.909 115.700 -0.172 0.000 2.414 169 S HA -0.068 4.402 4.470 -0.001 0.000 0.227 169 S C 2.000 176.327 174.600 -0.454 0.000 1.022 169 S CA 0.740 58.644 58.200 -0.494 0.000 0.958 169 S CB -0.448 62.458 63.200 -0.490 0.000 0.797 169 S HN 0.331 nan 8.310 nan 0.000 0.493 170 I N 2.407 122.848 120.570 -0.214 0.000 2.179 170 I HA -0.053 4.116 4.170 -0.001 0.000 0.242 170 I C 2.962 178.992 176.117 -0.145 0.000 1.088 170 I CA 1.170 62.365 61.300 -0.174 0.000 1.357 170 I CB -1.140 36.781 38.000 -0.131 0.000 1.051 170 I HN 0.479 nan 8.210 nan 0.000 0.409 171 G N 0.391 109.165 108.800 -0.042 0.000 2.469 171 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.219 171 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.219 171 G C 1.542 176.439 174.900 -0.006 0.000 1.150 171 G CA 0.833 45.956 45.100 0.039 0.000 0.763 171 G HN 0.422 nan 8.290 nan 0.000 0.561 172 E N 0.324 120.497 120.200 -0.045 0.000 2.110 172 E HA -0.036 4.313 4.350 -0.001 0.000 0.193 172 E C 2.948 179.568 176.600 0.033 0.000 0.988 172 E CA 0.691 57.083 56.400 -0.013 0.000 0.804 172 E CB -0.159 29.500 29.700 -0.069 0.000 0.745 172 E HN 0.431 nan 8.360 nan 0.000 0.458 173 A N 1.423 124.230 122.820 -0.021 0.000 1.877 173 A HA -0.177 4.143 4.320 -0.001 0.000 0.216 173 A C 2.109 179.712 177.584 0.032 0.000 1.186 173 A CA 1.059 53.127 52.037 0.050 0.000 0.620 173 A CB -0.427 18.576 19.000 0.004 0.000 0.822 173 A HN 0.115 nan 8.150 nan 0.000 0.443 174 I N 0.187 120.696 120.570 -0.102 0.000 2.163 174 I HA -0.291 3.879 4.170 -0.001 0.000 0.243 174 I C 2.671 178.634 176.117 -0.258 0.000 1.085 174 I CA 2.093 63.242 61.300 -0.251 0.000 1.347 174 I CB -1.594 36.172 38.000 -0.390 0.000 1.044 174 I HN 0.631 nan 8.210 nan 0.000 0.408 175 Q N 0.301 120.039 119.800 -0.103 0.000 2.096 175 Q HA -0.287 4.052 4.340 -0.001 0.000 0.204 175 Q C 2.477 178.532 176.000 0.092 0.000 0.982 175 Q CA 2.007 57.812 55.803 0.005 0.000 0.850 175 Q CB -0.469 28.314 28.738 0.074 0.000 0.901 175 Q HN 0.500 nan 8.270 nan 0.000 0.422 176 Y N 0.614 120.928 120.300 0.022 0.000 2.114 176 Y HA -0.227 4.323 4.550 -0.001 0.000 0.284 176 Y C 1.817 177.769 175.900 0.088 0.000 1.143 176 Y CA 1.841 59.973 58.100 0.055 0.000 1.135 176 Y CB -0.280 38.215 38.460 0.058 0.000 0.980 176 Y HN 0.134 nan 8.280 nan 0.000 0.499 177 L N -0.791 120.527 121.223 0.158 0.000 1.990 177 L HA -0.344 3.996 4.340 -0.001 0.000 0.213 177 L C 2.519 179.490 176.870 0.168 0.000 1.072 177 L CA 2.049 56.986 54.840 0.162 0.000 0.755 177 L CB -0.881 41.338 42.059 0.266 0.000 0.889 177 L HN 0.402 nan 8.230 nan 0.000 0.432 178 H N -1.043 118.033 119.070 0.011 0.000 2.387 178 H HA -0.137 4.419 4.556 -0.001 0.000 0.299 178 H C 2.549 177.854 175.328 -0.039 0.000 1.090 178 H CA 1.241 57.290 56.048 0.002 0.000 1.332 178 H CB 0.128 29.904 29.762 0.023 0.000 1.386 178 H HN 0.441 nan 8.280 nan 0.000 0.516 179 S N 1.409 117.141 115.700 0.053 0.000 2.423 179 S HA -0.107 4.362 4.470 -0.001 0.000 0.231 179 S C 1.805 176.338 174.600 -0.112 0.000 1.014 179 S CA 1.031 59.209 58.200 -0.036 0.000 0.965 179 S CB -0.646 62.519 63.200 -0.059 0.000 0.785 179 S HN 0.575 nan 8.310 nan 0.000 0.495 180 I N -1.762 118.698 120.570 -0.183 0.000 3.884 180 I HA 0.454 4.624 4.170 -0.001 0.000 0.330 180 I C -0.311 175.766 176.117 -0.067 0.000 1.451 180 I CA -0.546 60.653 61.300 -0.168 0.000 1.165 180 I CB -1.202 36.623 38.000 -0.292 0.000 1.097 180 I HN 0.038 nan 8.210 nan 0.000 0.404 181 N N 1.629 120.309 118.700 -0.033 0.000 2.756 181 N HA -0.135 4.605 4.740 -0.001 0.000 0.248 181 N C -0.937 174.578 175.510 0.009 0.000 1.062 181 N CA 0.705 53.744 53.050 -0.018 0.000 0.696 181 N CB -1.062 37.411 38.487 -0.023 0.000 0.946 181 N HN 0.563 nan 8.380 nan 0.000 0.548 182 I N -0.065 120.538 120.570 0.055 0.000 2.466 182 I HA 0.612 4.782 4.170 -0.001 0.000 0.289 182 I C 0.080 176.295 176.117 0.163 0.000 1.026 182 I CA -0.870 60.498 61.300 0.113 0.000 1.078 182 I CB 1.868 39.975 38.000 0.178 0.000 1.249 182 I HN 0.136 nan 8.210 nan 0.000 0.429 183 A N 3.790 126.678 122.820 0.113 0.000 2.306 183 A HA 0.376 4.696 4.320 -0.001 0.000 0.314 183 A C 0.309 177.996 177.584 0.172 0.000 1.164 183 A CA -0.225 51.899 52.037 0.145 0.000 0.822 183 A CB 0.452 19.482 19.000 0.050 0.000 1.130 183 A HN 0.920 nan 8.150 nan 0.000 0.496 184 H N 1.269 120.395 119.070 0.094 0.000 2.384 184 H HA 0.069 4.625 4.556 -0.001 0.000 0.300 184 H C 0.891 176.211 175.328 -0.015 0.000 1.057 184 H CA 1.587 57.612 56.048 -0.038 0.000 1.370 184 H CB 0.069 29.742 29.762 -0.148 0.000 1.417 184 H HN 0.768 nan 8.280 nan 0.000 0.527 185 R N -0.644 119.945 120.500 0.148 0.000 3.994 185 R HA -0.190 4.150 4.340 -0.001 0.000 0.403 185 R C -0.717 175.573 176.300 -0.017 0.000 1.126 185 R CA 1.154 57.300 56.100 0.077 0.000 1.143 185 R CB -2.063 28.303 30.300 0.109 0.000 1.695 185 R HN 0.501 nan 8.270 nan 0.000 0.555 186 D N -0.168 120.318 120.400 0.144 0.000 3.279 186 D HA 0.132 4.772 4.640 -0.001 0.000 0.336 186 D C -0.885 175.501 176.300 0.143 0.000 1.512 186 D CA -0.096 53.906 54.000 0.004 0.000 0.754 186 D CB 0.745 41.423 40.800 -0.203 0.000 1.278 186 D HN -0.035 nan 8.370 nan 0.000 0.553 187 V N 2.822 122.769 119.914 0.054 0.000 2.370 187 V HA 0.274 4.394 4.120 -0.001 0.000 0.257 187 V C 0.416 176.467 176.094 -0.071 0.000 1.064 187 V CA 0.151 62.364 62.300 -0.145 0.000 0.975 187 V CB 0.010 31.717 31.823 -0.195 0.000 1.067 187 V HN 0.180 nan 8.190 nan 0.000 0.485 188 K N 4.347 124.708 120.400 -0.065 0.000 2.444 188 K HA 0.668 4.987 4.320 -0.001 0.000 0.252 188 K C -2.549 174.051 176.600 0.000 0.000 0.993 188 K CA -2.076 54.200 56.287 -0.019 0.000 0.847 188 K CB 1.563 34.045 32.500 -0.029 0.000 1.340 188 K HN -0.034 nan 8.250 nan 0.000 0.446 189 P HA -0.255 nan 4.420 nan 0.000 0.220 189 P C 0.253 177.593 177.300 0.066 0.000 1.155 189 P CA 1.658 64.862 63.100 0.173 0.000 0.880 189 P CB 0.099 32.053 31.700 0.424 0.000 0.790 190 E N -1.506 118.721 120.200 0.045 0.000 2.347 190 E HA -0.082 4.268 4.350 -0.001 0.000 0.196 190 E C 1.112 177.715 176.600 0.005 0.000 1.008 190 E CA 0.768 57.186 56.400 0.030 0.000 0.852 190 E CB -0.813 28.898 29.700 0.018 0.000 0.783 190 E HN 0.468 nan 8.360 nan 0.000 0.505 191 N N -0.266 118.419 118.700 -0.024 0.000 2.270 191 N HA 0.149 4.889 4.740 -0.001 0.000 0.198 191 N C -0.666 174.789 175.510 -0.091 0.000 1.117 191 N CA -0.096 52.930 53.050 -0.041 0.000 0.845 191 N CB 0.517 38.980 38.487 -0.040 0.000 0.980 191 N HN 0.011 nan 8.380 nan 0.000 0.486 192 L N 2.159 123.312 121.223 -0.117 0.000 2.301 192 L HA 0.488 4.828 4.340 -0.001 0.000 0.278 192 L C -0.865 175.885 176.870 -0.201 0.000 1.022 192 L CA -0.363 54.363 54.840 -0.190 0.000 0.854 192 L CB 0.936 42.842 42.059 -0.256 0.000 1.226 192 L HN -0.080 nan 8.230 nan 0.000 0.429 193 L N 1.901 123.015 121.223 -0.182 0.000 2.301 193 L HA 0.587 4.926 4.340 -0.001 0.000 0.264 193 L C -1.079 175.668 176.870 -0.204 0.000 1.016 193 L CA -0.974 53.791 54.840 -0.126 0.000 0.821 193 L CB 1.934 43.984 42.059 -0.016 0.000 1.346 193 L HN 0.233 nan 8.230 nan 0.000 0.429 194 Y N -0.909 119.386 120.300 -0.007 0.000 2.420 194 Y HA 0.200 4.750 4.550 -0.001 0.000 0.334 194 Y C 1.496 177.396 175.900 0.000 0.000 1.094 194 Y CA -0.331 57.767 58.100 -0.003 0.000 1.126 194 Y CB 1.981 40.435 38.460 -0.010 0.000 1.217 194 Y HN 0.724 nan 8.280 nan 0.000 0.462 195 T N -2.281 112.388 114.554 0.191 0.000 2.777 195 T HA -0.010 4.340 4.350 -0.001 0.000 0.266 195 T C 0.583 175.326 174.700 0.071 0.000 1.040 195 T CA 1.252 63.409 62.100 0.095 0.000 1.141 195 T CB -0.279 68.628 68.868 0.066 0.000 0.868 195 T HN 0.540 nan 8.240 nan 0.000 0.444 196 S N -0.840 114.907 115.700 0.077 0.000 2.794 196 S HA 0.545 5.014 4.470 -0.001 0.000 0.299 196 S C 0.219 174.820 174.600 0.001 0.000 1.179 196 S CA -1.178 57.039 58.200 0.029 0.000 0.838 196 S CB 2.036 65.241 63.200 0.008 0.000 1.206 196 S HN 0.054 nan 8.310 nan 0.000 0.523 197 K N -0.075 120.312 120.400 -0.020 0.000 2.314 197 K HA 0.157 4.476 4.320 -0.001 0.000 0.198 197 K C 0.107 176.663 176.600 -0.075 0.000 1.045 197 K CA 0.169 56.424 56.287 -0.053 0.000 0.988 197 K CB -0.063 32.417 32.500 -0.032 0.000 0.783 197 K HN 0.464 nan 8.250 nan 0.000 0.484 198 R N 1.811 122.281 120.500 -0.051 0.000 2.566 198 R HA -0.066 4.274 4.340 -0.001 0.000 0.273 198 R C -1.612 174.642 176.300 -0.076 0.000 0.981 198 R CA -0.549 55.522 56.100 -0.049 0.000 1.091 198 R CB -0.014 30.270 30.300 -0.028 0.000 0.924 198 R HN 0.049 nan 8.270 nan 0.000 0.411 199 P HA -0.118 nan 4.420 nan 0.000 0.234 199 P C -0.447 176.809 177.300 -0.074 0.000 1.167 199 P CA 1.142 64.189 63.100 -0.089 0.000 0.763 199 P CB 0.045 31.709 31.700 -0.059 0.000 0.835 200 N N -1.127 117.546 118.700 -0.044 0.000 2.238 200 N HA 0.296 5.036 4.740 -0.001 0.000 0.222 200 N C 0.381 175.900 175.510 0.014 0.000 1.133 200 N CA -0.486 52.557 53.050 -0.012 0.000 0.854 200 N CB -0.135 38.349 38.487 -0.005 0.000 1.041 200 N HN -0.060 nan 8.380 nan 0.000 0.510 201 A N 0.846 123.668 122.820 0.003 0.000 2.483 201 A HA 0.289 4.608 4.320 -0.001 0.000 0.238 201 A C 0.291 177.997 177.584 0.204 0.000 1.070 201 A CA -0.208 51.876 52.037 0.078 0.000 0.770 201 A CB 0.127 19.166 19.000 0.065 0.000 1.008 201 A HN 0.298 nan 8.150 nan 0.000 0.497 202 I N 1.839 122.517 120.570 0.180 0.000 2.428 202 I HA 0.173 4.342 4.170 -0.001 0.000 0.289 202 I C 0.150 176.367 176.117 0.168 0.000 1.019 202 I CA -0.426 60.969 61.300 0.158 0.000 1.351 202 I CB 0.847 38.847 38.000 -0.001 0.000 1.412 202 I HN 0.588 nan 8.210 nan 0.000 0.513 203 L N 7.801 129.070 121.223 0.077 0.000 2.331 203 L HA 0.312 4.651 4.340 -0.001 0.000 0.278 203 L C -0.151 176.687 176.870 -0.054 0.000 1.106 203 L CA 0.421 55.094 54.840 -0.279 0.000 0.824 203 L CB 0.065 41.867 42.059 -0.427 0.000 1.142 203 L HN 0.519 nan 8.230 nan 0.000 0.443 204 K N 4.790 125.113 120.400 -0.129 0.000 2.422 204 K HA 0.475 4.795 4.320 -0.001 0.000 0.251 204 K C -1.562 175.000 176.600 -0.064 0.000 0.933 204 K CA -1.052 55.215 56.287 -0.033 0.000 0.798 204 K CB 2.431 34.932 32.500 0.002 0.000 1.238 204 K HN 0.433 nan 8.250 nan 0.000 0.428 205 L N 1.980 123.183 121.223 -0.034 0.000 2.312 205 L HA 0.405 4.744 4.340 -0.001 0.000 0.281 205 L C -0.218 176.650 176.870 -0.002 0.000 1.070 205 L CA 0.466 55.251 54.840 -0.090 0.000 0.805 205 L CB 1.371 43.326 42.059 -0.173 0.000 1.174 205 L HN 0.844 nan 8.230 nan 0.000 0.434 206 T N 0.203 114.750 114.554 -0.013 0.000 2.888 206 T HA 0.567 4.917 4.350 -0.001 0.000 0.288 206 T C -0.744 174.006 174.700 0.083 0.000 1.063 206 T CA -0.662 61.497 62.100 0.098 0.000 1.010 206 T CB 1.355 70.292 68.868 0.114 0.000 1.214 206 T HN 0.739 nan 8.240 nan 0.000 0.533 207 D N -0.185 120.319 120.400 0.173 0.000 4.669 207 D HA -0.150 4.490 4.640 -0.001 0.000 0.240 207 D C -0.927 175.319 176.300 -0.090 0.000 1.111 207 D CA 0.136 54.222 54.000 0.143 0.000 1.179 207 D CB -0.971 39.894 40.800 0.109 0.000 0.750 207 D HN 0.564 nan 8.370 nan 0.000 0.360 208 F N 1.060 121.011 119.950 0.001 0.000 2.668 208 F HA 0.339 4.865 4.527 -0.001 0.000 0.297 208 F C 2.201 177.990 175.800 -0.019 0.000 1.124 208 F CA 0.241 58.196 58.000 -0.077 0.000 1.353 208 F CB 0.644 39.629 39.000 -0.025 0.000 0.992 208 F HN 0.395 nan 8.300 nan 0.000 0.524 209 G N -0.733 108.147 108.800 0.133 0.000 2.470 209 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.220 209 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.220 209 G C 1.240 176.133 174.900 -0.011 0.000 1.121 209 G CA 0.716 45.874 45.100 0.096 0.000 0.766 209 G HN 0.407 nan 8.290 nan 0.000 0.553 210 F N 0.631 120.511 119.950 -0.117 0.000 2.706 210 F HA 0.535 5.062 4.527 -0.001 0.000 0.313 210 F C 1.647 177.382 175.800 -0.109 0.000 1.096 210 F CA -0.583 57.354 58.000 -0.106 0.000 1.219 210 F CB 0.620 39.547 39.000 -0.122 0.000 1.051 210 F HN 0.133 nan 8.300 nan 0.000 0.568 211 A N 1.684 124.516 122.820 0.019 0.000 2.498 211 A HA 0.296 4.616 4.320 -0.001 0.000 0.239 211 A C 0.147 177.777 177.584 0.078 0.000 1.068 211 A CA 0.279 52.341 52.037 0.042 0.000 0.766 211 A CB 0.232 19.349 19.000 0.195 0.000 1.003 211 A HN 0.283 nan 8.150 nan 0.000 0.497 212 K N 1.467 121.914 120.400 0.077 0.000 2.469 212 K HA 0.310 4.629 4.320 -0.001 0.000 0.254 212 K C -0.783 175.848 176.600 0.052 0.000 0.939 212 K CA -0.489 55.829 56.287 0.051 0.000 0.812 212 K CB 1.676 34.195 32.500 0.033 0.000 1.301 212 K HN 0.865 nan 8.250 nan 0.000 0.433 213 E N 0.690 120.912 120.200 0.037 0.000 2.354 213 E HA 0.014 4.363 4.350 -0.001 0.000 0.269 213 E C 0.499 177.100 176.600 0.002 0.000 1.036 213 E CA 0.090 56.505 56.400 0.025 0.000 0.876 213 E CB 1.018 30.730 29.700 0.019 0.000 1.009 213 E HN 0.662 nan 8.360 nan 0.000 0.416 214 T N -1.371 113.177 114.554 -0.011 0.000 3.107 214 T HA 0.018 4.368 4.350 -0.001 0.000 0.249 214 T C 0.768 175.448 174.700 -0.034 0.000 1.096 214 T CA 0.043 62.123 62.100 -0.032 0.000 1.012 214 T CB -0.024 68.809 68.868 -0.059 0.000 0.977 214 T HN 0.473 nan 8.240 nan 0.000 0.527 232 P HA -0.051 nan 4.420 nan 0.000 0.220 232 P C 0.827 178.131 177.300 0.007 0.000 1.148 232 P CA 1.648 64.754 63.100 0.010 0.000 0.803 232 P CB 0.247 31.956 31.700 0.016 0.000 0.782 233 E N -0.623 119.582 120.200 0.009 0.000 2.150 233 E HA -0.084 4.266 4.350 -0.001 0.000 0.193 233 E C 1.766 178.367 176.600 0.001 0.000 0.985 233 E CA 0.803 57.206 56.400 0.006 0.000 0.814 233 E CB -1.075 28.630 29.700 0.009 0.000 0.752 233 E HN 0.059 nan 8.360 nan 0.000 0.466 234 V N 1.020 120.935 119.914 0.002 0.000 3.217 234 V HA -0.064 4.055 4.120 -0.001 0.000 0.264 234 V C 1.037 177.130 176.094 -0.002 0.000 1.135 234 V CA 0.832 63.132 62.300 0.000 0.000 1.142 234 V CB -0.464 31.360 31.823 0.002 0.000 0.754 234 V HN 0.253 nan 8.190 nan 0.000 0.484 235 L N 1.838 123.060 121.223 -0.002 0.000 2.598 235 L HA 0.597 4.936 4.340 -0.001 0.000 0.241 235 L C 0.743 177.609 176.870 -0.007 0.000 1.244 235 L CA 0.088 54.926 54.840 -0.004 0.000 1.198 235 L CB -0.512 41.546 42.059 -0.002 0.000 1.448 235 L HN 0.368 nan 8.230 nan 0.000 0.406 236 G N 1.251 110.045 108.800 -0.010 0.000 2.785 236 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.686 236 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.686 236 G C -2.380 172.509 174.900 -0.018 0.000 1.155 236 G CA -1.044 44.047 45.100 -0.014 0.000 0.760 236 G HN 0.329 nan 8.290 nan 0.000 0.624 237 P HA 0.120 nan 4.420 nan 0.000 0.198 237 P C 0.582 177.858 177.300 -0.040 0.000 1.043 237 P CA 1.312 64.392 63.100 -0.033 0.000 0.892 237 P CB -0.011 31.665 31.700 -0.041 0.000 0.701 238 E N -1.467 118.701 120.200 -0.053 0.000 7.468 238 E HA -0.133 4.217 4.350 -0.001 0.000 0.282 238 E C -0.159 176.386 176.600 -0.092 0.000 0.816 238 E CA -0.128 56.234 56.400 -0.062 0.000 1.479 238 E CB -0.371 29.303 29.700 -0.043 0.000 0.915 238 E HN 0.317 nan 8.360 nan 0.000 0.264 239 K N 3.506 123.821 120.400 -0.143 0.000 2.894 239 K HA 0.171 4.491 4.320 -0.001 0.000 0.325 239 K C 0.651 177.145 176.600 -0.177 0.000 0.984 239 K CA -0.033 56.079 56.287 -0.292 0.000 1.266 239 K CB -0.015 32.262 32.500 -0.371 0.000 1.423 239 K HN 0.524 nan 8.250 nan 0.000 0.614 240 Y N 0.874 121.158 120.300 -0.028 0.000 2.537 240 Y HA 0.063 4.612 4.550 -0.001 0.000 0.303 240 Y C 0.974 176.856 175.900 -0.031 0.000 1.176 240 Y CA -0.719 57.363 58.100 -0.028 0.000 1.273 240 Y CB -0.194 38.248 38.460 -0.029 0.000 1.110 240 Y HN 0.437 nan 8.280 nan 0.000 0.518 241 D N 1.440 121.873 120.400 0.055 0.000 2.116 241 D HA -0.193 4.447 4.640 -0.001 0.000 0.193 241 D C 1.645 177.958 176.300 0.023 0.000 0.998 241 D CA 1.449 55.468 54.000 0.031 0.000 0.836 241 D CB 0.086 40.882 40.800 -0.007 0.000 0.951 241 D HN 0.431 nan 8.370 nan 0.000 0.449 242 K N 0.662 121.032 120.400 -0.050 0.000 2.062 242 K HA -0.063 4.256 4.320 -0.001 0.000 0.205 242 K C 2.291 178.921 176.600 0.050 0.000 1.051 242 K CA 1.139 57.323 56.287 -0.172 0.000 0.941 242 K CB -0.059 32.179 32.500 -0.436 0.000 0.719 242 K HN 0.076 nan 8.250 nan 0.000 0.440 243 S N 0.501 116.248 115.700 0.079 0.000 2.537 243 S HA -0.159 4.311 4.470 -0.001 0.000 0.240 243 S C 2.167 176.841 174.600 0.123 0.000 0.981 243 S CA 1.085 59.352 58.200 0.112 0.000 0.948 243 S CB -0.780 62.471 63.200 0.084 0.000 0.759 243 S HN 0.494 nan 8.310 nan 0.000 0.531 244 C N 1.032 120.400 119.300 0.114 0.000 2.512 244 C HA 0.109 4.569 4.460 -0.001 0.000 0.276 244 C C 2.107 177.187 174.990 0.150 0.000 1.368 244 C CA 0.490 59.567 59.018 0.099 0.000 1.755 244 C CB -1.092 26.682 27.740 0.056 0.000 2.008 244 C HN 0.481 nan 8.230 nan 0.000 0.511 245 D N 1.170 121.665 120.400 0.159 0.000 2.117 245 D HA -0.096 4.543 4.640 -0.001 0.000 0.197 245 D C 2.234 178.579 176.300 0.075 0.000 0.987 245 D CA 1.300 55.378 54.000 0.130 0.000 0.829 245 D CB -0.337 40.578 40.800 0.192 0.000 0.961 245 D HN 0.407 nan 8.370 nan 0.000 0.460 246 M N -0.355 119.308 119.600 0.105 0.000 2.202 246 M HA -0.149 4.331 4.480 -0.001 0.000 0.262 246 M C 2.094 178.437 176.300 0.073 0.000 1.063 246 M CA 0.803 56.124 55.300 0.035 0.000 1.097 246 M CB -1.151 31.497 32.600 0.080 0.000 1.382 246 M HN 0.344 nan 8.290 nan 0.000 0.413 247 W N 1.205 122.483 121.300 -0.038 0.000 2.379 247 W HA -0.149 4.511 4.660 -0.000 0.000 0.307 247 W C 1.965 178.457 176.519 -0.044 0.000 1.200 247 W CA 1.718 59.041 57.345 -0.037 0.000 1.297 247 W CB -0.481 28.957 29.460 -0.036 0.000 1.140 247 W HN 0.211 nan 8.180 nan 0.000 0.507 248 S N 1.610 117.408 115.700 0.165 0.000 2.383 248 S HA -0.242 4.228 4.470 -0.001 0.000 0.229 248 S C 1.739 176.285 174.600 -0.089 0.000 1.030 248 S CA 1.630 59.852 58.200 0.036 0.000 1.002 248 S CB -0.794 62.432 63.200 0.044 0.000 0.829 248 S HN 0.186 nan 8.310 nan 0.000 0.467 249 L N 1.721 122.870 121.223 -0.124 0.000 2.046 249 L HA 0.019 4.359 4.340 -0.001 0.000 0.208 249 L C 2.445 179.232 176.870 -0.138 0.000 1.077 249 L CA 1.730 56.460 54.840 -0.182 0.000 0.747 249 L CB -1.320 40.518 42.059 -0.368 0.000 0.896 249 L HN 0.357 nan 8.230 nan 0.000 0.432 250 G N -1.445 107.242 108.800 -0.189 0.000 2.446 250 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.217 250 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.217 250 G C 1.582 176.342 174.900 -0.234 0.000 1.168 250 G CA 1.069 46.042 45.100 -0.212 0.000 0.771 250 G HN 0.292 nan 8.290 nan 0.000 0.551 251 V N 0.987 120.687 119.914 -0.356 0.000 2.343 251 V HA -0.147 3.972 4.120 -0.001 0.000 0.247 251 V C 2.772 178.858 176.094 -0.014 0.000 1.051 251 V CA 1.574 63.713 62.300 -0.268 0.000 1.036 251 V CB -0.361 31.304 31.823 -0.262 0.000 0.654 251 V HN 0.386 nan 8.190 nan 0.000 0.451 252 I N -0.836 119.755 120.570 0.035 0.000 2.252 252 I HA -0.301 3.868 4.170 -0.001 0.000 0.245 252 I C 2.502 178.759 176.117 0.233 0.000 1.102 252 I CA 1.866 63.276 61.300 0.183 0.000 1.385 252 I CB -0.260 37.815 38.000 0.125 0.000 1.064 252 I HN 0.301 nan 8.210 nan 0.000 0.414 253 M N -0.376 119.320 119.600 0.160 0.000 2.149 253 M HA -0.302 4.178 4.480 -0.001 0.000 0.261 253 M C 2.430 178.862 176.300 0.220 0.000 1.064 253 M CA 1.993 57.413 55.300 0.199 0.000 1.102 253 M CB -0.251 32.446 32.600 0.162 0.000 1.369 253 M HN 0.249 nan 8.290 nan 0.000 0.408 254 Y N 0.922 121.264 120.300 0.070 0.000 2.145 254 Y HA -0.211 4.338 4.550 -0.001 0.000 0.286 254 Y C 1.821 177.778 175.900 0.094 0.000 1.145 254 Y CA 2.090 60.273 58.100 0.140 0.000 1.148 254 Y CB -0.341 38.066 38.460 -0.088 0.000 0.981 254 Y HN 0.207 nan 8.280 nan 0.000 0.507 255 I N -0.303 120.428 120.570 0.268 0.000 2.286 255 I HA -0.330 3.840 4.170 -0.001 0.000 0.248 255 I C 2.399 178.519 176.117 0.005 0.000 1.115 255 I CA 1.191 62.527 61.300 0.059 0.000 1.392 255 I CB -0.479 37.510 38.000 -0.020 0.000 1.065 255 I HN 0.257 nan 8.210 nan 0.000 0.418 256 L N 0.161 121.516 121.223 0.220 0.000 2.191 256 L HA -0.193 4.147 4.340 -0.001 0.000 0.212 256 L C 2.213 179.204 176.870 0.201 0.000 1.103 256 L CA 1.303 56.349 54.840 0.342 0.000 0.769 256 L CB -0.120 42.186 42.059 0.411 0.000 0.908 256 L HN 0.334 nan 8.230 nan 0.000 0.438 257 L N -1.636 119.550 121.223 -0.062 0.000 2.513 257 L HA -0.046 4.294 4.340 -0.001 0.000 0.222 257 L C 1.938 178.419 176.870 -0.649 0.000 1.096 257 L CA 0.204 54.840 54.840 -0.340 0.000 0.857 257 L CB 0.185 41.931 42.059 -0.523 0.000 1.026 257 L HN 0.490 nan 8.230 nan 0.000 0.469 258 C N -4.678 114.251 119.300 -0.618 0.000 4.304 258 C HA 0.633 5.092 4.460 -0.001 0.000 0.455 258 C C 1.542 176.287 174.990 -0.410 0.000 1.625 258 C CA 0.110 58.708 59.018 -0.700 0.000 2.132 258 C CB 0.623 27.683 27.740 -1.133 0.000 3.225 258 C HN 0.536 nan 8.230 nan 0.000 0.669 259 G N 0.696 109.290 108.800 -0.343 0.000 2.195 259 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.224 259 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.224 259 G C -0.290 174.516 174.900 -0.157 0.000 0.990 259 G CA 0.656 45.616 45.100 -0.234 0.000 0.639 259 G HN 1.442 nan 8.290 nan 0.000 0.514 260 Y N -0.881 119.418 120.300 -0.002 0.000 2.605 260 Y HA 0.869 5.418 4.550 -0.001 0.000 0.343 260 Y C -2.701 173.312 175.900 0.188 0.000 1.036 260 Y CA -3.114 55.038 58.100 0.087 0.000 1.065 260 Y CB 0.852 39.393 38.460 0.134 0.000 1.288 260 Y HN 0.052 nan 8.280 nan 0.000 0.481 261 P HA 0.177 nan 4.420 nan 0.000 0.276 261 P C -2.290 174.761 177.300 -0.414 0.000 1.244 261 P CA -1.781 61.304 63.100 -0.026 0.000 0.801 261 P CB 1.378 33.074 31.700 -0.006 0.000 1.006 262 P HA 0.025 nan 4.420 nan 0.000 0.225 262 P C -0.176 176.361 177.300 -1.271 0.000 1.156 262 P CA 1.063 63.154 63.100 -1.682 0.000 0.787 262 P CB 0.139 30.401 31.700 -2.397 0.000 0.802 263 F N -1.003 118.690 119.950 -0.428 0.000 2.449 263 F HA 0.388 4.915 4.527 -0.001 0.000 0.342 263 F C 0.890 176.603 175.800 -0.147 0.000 1.127 263 F CA -1.144 56.732 58.000 -0.207 0.000 0.975 263 F CB 1.034 39.989 39.000 -0.075 0.000 1.146 263 F HN -0.220 nan 8.300 nan 0.000 0.444 264 Y N 0.563 120.974 120.300 0.184 0.000 2.436 264 Y HA 0.198 4.747 4.550 -0.001 0.000 0.336 264 Y C 1.557 177.517 175.900 0.099 0.000 1.318 264 Y CA 0.098 58.269 58.100 0.120 0.000 1.493 264 Y CB 1.312 39.819 38.460 0.079 0.000 1.547 264 Y HN 0.645 nan 8.280 nan 0.000 0.549 265 S N 0.024 115.939 115.700 0.358 0.000 2.338 265 S HA 0.032 4.502 4.470 -0.001 0.000 0.197 265 S C 0.336 175.001 174.600 0.108 0.000 0.990 265 S CA 0.597 58.905 58.200 0.181 0.000 0.920 265 S CB -0.505 62.788 63.200 0.156 0.000 0.903 265 S HN 0.823 nan 8.310 nan 0.000 0.542 273 P HA 0.335 nan 4.420 nan 0.000 0.234 273 P C 1.213 178.518 177.300 0.009 0.000 1.175 273 P CA 1.054 64.159 63.100 0.008 0.000 0.801 273 P CB -0.515 31.187 31.700 0.004 0.000 0.891 274 G N 0.090 108.903 108.800 0.021 0.000 2.920 274 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.208 274 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.208 274 G C 1.333 176.262 174.900 0.048 0.000 1.159 274 G CA 0.104 45.221 45.100 0.028 0.000 0.784 274 G HN 0.213 nan 8.290 nan 0.000 0.535 275 M N 0.166 119.799 119.600 0.055 0.000 2.123 275 M HA 0.123 4.602 4.480 -0.001 0.000 0.263 275 M C 2.425 178.732 176.300 0.012 0.000 1.069 275 M CA 1.425 56.771 55.300 0.077 0.000 1.133 275 M CB -0.186 32.469 32.600 0.092 0.000 1.356 275 M HN 0.157 nan 8.290 nan 0.000 0.415 276 K N -0.223 120.167 120.400 -0.017 0.000 2.127 276 K HA -0.191 4.129 4.320 -0.001 0.000 0.208 276 K C 1.577 178.129 176.600 -0.080 0.000 1.047 276 K CA 2.310 58.560 56.287 -0.062 0.000 0.927 276 K CB -0.156 32.315 32.500 -0.047 0.000 0.716 276 K HN 0.609 nan 8.250 nan 0.000 0.450 277 T N -1.416 113.114 114.554 -0.041 0.000 2.978 277 T HA 0.018 4.368 4.350 -0.001 0.000 0.262 277 T C 1.743 176.429 174.700 -0.024 0.000 1.063 277 T CA 0.388 62.466 62.100 -0.036 0.000 1.140 277 T CB -0.125 68.735 68.868 -0.014 0.000 0.886 277 T HN 0.230 nan 8.240 nan 0.000 0.470 278 R N 0.541 121.050 120.500 0.014 0.000 2.148 278 R HA 0.166 4.506 4.340 -0.001 0.000 0.227 278 R C 2.211 178.506 176.300 -0.008 0.000 1.103 278 R CA 0.919 57.075 56.100 0.093 0.000 0.983 278 R CB -0.507 29.926 30.300 0.222 0.000 0.874 278 R HN 0.446 nan 8.270 nan 0.000 0.451 279 I N 0.777 121.169 120.570 -0.296 0.000 2.277 279 I HA -0.231 3.939 4.170 -0.001 0.000 0.243 279 I C 2.489 178.400 176.117 -0.344 0.000 1.094 279 I CA 1.149 62.040 61.300 -0.683 0.000 1.393 279 I CB -0.165 37.445 38.000 -0.649 0.000 1.078 279 I HN 0.133 nan 8.210 nan 0.000 0.417 280 R N 0.548 120.914 120.500 -0.223 0.000 2.148 280 R HA -0.045 4.295 4.340 -0.001 0.000 0.223 280 R C 1.968 178.224 176.300 -0.074 0.000 1.088 280 R CA 0.975 56.978 56.100 -0.162 0.000 0.985 280 R CB -0.371 29.848 30.300 -0.135 0.000 0.880 280 R HN 0.228 nan 8.270 nan 0.000 0.451 281 M N 0.528 120.111 119.600 -0.028 0.000 2.349 281 M HA 0.143 4.622 4.480 -0.001 0.000 0.266 281 M C 0.987 177.336 176.300 0.081 0.000 1.076 281 M CA 1.361 56.673 55.300 0.021 0.000 1.126 281 M CB -0.379 32.238 32.600 0.029 0.000 1.392 281 M HN 0.603 nan 8.290 nan 0.000 0.440 282 G N 2.063 110.962 108.800 0.165 0.000 2.248 282 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.263 282 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.263 282 G C -0.225 174.871 174.900 0.328 0.000 1.082 282 G CA -0.111 45.209 45.100 0.367 0.000 0.863 282 G HN 0.507 nan 8.290 nan 0.000 0.495 283 Q N -0.369 119.639 119.800 0.346 0.000 2.390 283 Q HA 0.614 4.953 4.340 -0.001 0.000 0.249 283 Q C 0.014 176.147 176.000 0.221 0.000 0.996 283 Q CA -0.606 55.294 55.803 0.163 0.000 0.899 283 Q CB 0.577 29.387 28.738 0.119 0.000 1.216 283 Q HN 0.782 nan 8.270 nan 0.000 0.465 284 Y N -0.538 119.679 120.300 -0.138 0.000 2.670 284 Y HA 0.713 5.263 4.550 -0.001 0.000 0.334 284 Y C -0.869 174.787 175.900 -0.407 0.000 1.185 284 Y CA -1.275 56.584 58.100 -0.402 0.000 1.053 284 Y CB 1.530 39.450 38.460 -0.899 0.000 1.298 284 Y HN 0.308 nan 8.280 nan 0.000 0.459 285 E N 0.008 120.024 120.200 -0.308 0.000 2.459 285 E HA 0.511 4.861 4.350 -0.001 0.000 0.275 285 E C -1.983 174.268 176.600 -0.581 0.000 0.987 285 E CA -1.091 55.052 56.400 -0.428 0.000 0.828 285 E CB 2.404 32.006 29.700 -0.162 0.000 1.428 285 E HN 0.557 nan 8.360 nan 0.000 0.457 286 F N 1.807 121.597 119.950 -0.266 0.000 2.389 286 F HA 0.304 4.831 4.527 -0.001 0.000 0.327 286 F C -2.058 173.658 175.800 -0.141 0.000 1.204 286 F CA -1.779 55.818 58.000 -0.671 0.000 1.209 286 F CB 0.570 39.140 39.000 -0.715 0.000 1.460 286 F HN 0.019 nan 8.300 nan 0.000 0.537 287 P HA 0.074 nan 4.420 nan 0.000 0.274 287 P C -0.360 177.156 177.300 0.359 0.000 1.231 287 P CA -0.255 63.009 63.100 0.274 0.000 0.790 287 P CB 0.832 32.685 31.700 0.254 0.000 0.951 288 N N 2.515 121.342 118.700 0.212 0.000 2.467 288 N HA 0.143 4.882 4.740 -0.001 0.000 0.262 288 N C -1.276 174.294 175.510 0.100 0.000 1.234 288 N CA -1.216 51.920 53.050 0.144 0.000 0.952 288 N CB -0.102 38.443 38.487 0.097 0.000 1.158 288 N HN 0.392 nan 8.380 nan 0.000 0.463 289 P HA 0.091 nan 4.420 nan 0.000 0.240 289 P C 0.285 177.444 177.300 -0.234 0.000 1.190 289 P CA 0.703 63.782 63.100 -0.035 0.000 0.781 289 P CB 0.561 32.267 31.700 0.011 0.000 0.931 290 E N -0.278 119.731 120.200 -0.317 0.000 2.077 290 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 290 E C 1.224 177.546 176.600 -0.463 0.000 0.989 290 E CA 1.406 57.425 56.400 -0.636 0.000 0.800 290 E CB -0.765 28.662 29.700 -0.455 0.000 0.746 290 E HN 0.400 nan 8.360 nan 0.000 0.452 291 W N 0.440 121.672 121.300 -0.113 0.000 3.290 291 W HA 0.115 4.774 4.660 -0.001 0.000 0.287 291 W C 1.840 178.317 176.519 -0.070 0.000 1.288 291 W CA 0.555 57.852 57.345 -0.081 0.000 1.725 291 W CB 0.088 29.558 29.460 0.016 0.000 1.103 291 W HN 0.021 nan 8.180 nan 0.000 0.670 292 S N -0.560 115.201 115.700 0.102 0.000 2.447 292 S HA -0.148 4.321 4.470 -0.001 0.000 0.233 292 S C 1.485 176.106 174.600 0.035 0.000 1.006 292 S CA 1.262 59.504 58.200 0.070 0.000 0.957 292 S CB -0.062 63.171 63.200 0.055 0.000 0.773 292 S HN 0.153 nan 8.310 nan 0.000 0.507 293 E N 1.033 121.239 120.200 0.010 0.000 2.276 293 E HA 0.208 4.558 4.350 -0.001 0.000 0.193 293 E C -0.015 176.575 176.600 -0.018 0.000 0.983 293 E CA -0.036 56.363 56.400 -0.002 0.000 0.861 293 E CB 0.107 29.801 29.700 -0.010 0.000 0.817 293 E HN 0.341 nan 8.360 nan 0.000 0.485 294 V N 2.702 122.599 119.914 -0.029 0.000 2.479 294 V HA 0.038 4.157 4.120 -0.001 0.000 0.281 294 V C 0.324 176.393 176.094 -0.042 0.000 1.031 294 V CA -0.212 62.061 62.300 -0.044 0.000 1.038 294 V CB 0.642 32.439 31.823 -0.043 0.000 0.981 294 V HN 0.249 nan 8.190 nan 0.000 0.478 295 S N 2.960 118.629 115.700 -0.052 0.000 2.563 295 S HA 0.019 4.488 4.470 -0.001 0.000 0.284 295 S C 1.044 175.573 174.600 -0.118 0.000 1.331 295 S CA -0.098 58.067 58.200 -0.057 0.000 1.047 295 S CB 0.835 64.024 63.200 -0.018 0.000 0.859 295 S HN 0.819 nan 8.310 nan 0.000 0.514 296 E N 1.037 121.178 120.200 -0.098 0.000 2.204 296 E HA -0.205 4.145 4.350 -0.001 0.000 0.195 296 E C 1.792 178.312 176.600 -0.134 0.000 0.990 296 E CA 1.721 58.045 56.400 -0.127 0.000 0.821 296 E CB -0.269 29.385 29.700 -0.076 0.000 0.750 296 E HN 0.851 nan 8.360 nan 0.000 0.477 297 E N -0.504 119.639 120.200 -0.094 0.000 2.085 297 E HA -0.162 4.188 4.350 -0.001 0.000 0.194 297 E C 1.838 178.329 176.600 -0.181 0.000 0.994 297 E CA 1.584 57.948 56.400 -0.059 0.000 0.801 297 E CB 0.146 29.859 29.700 0.021 0.000 0.743 297 E HN 0.253 nan 8.360 nan 0.000 0.453 298 V N 1.129 120.823 119.914 -0.366 0.000 2.379 298 V HA -0.198 3.921 4.120 -0.001 0.000 0.245 298 V C 2.245 178.074 176.094 -0.442 0.000 1.044 298 V CA 1.735 63.654 62.300 -0.636 0.000 1.036 298 V CB -0.442 30.888 31.823 -0.822 0.000 0.664 298 V HN 0.176 nan 8.190 nan 0.000 0.453 299 K N -0.468 119.672 120.400 -0.434 0.000 2.113 299 K HA -0.238 4.082 4.320 -0.001 0.000 0.208 299 K C 2.151 178.576 176.600 -0.292 0.000 1.047 299 K CA 1.880 57.775 56.287 -0.652 0.000 0.928 299 K CB -0.312 31.613 32.500 -0.959 0.000 0.716 299 K HN 0.256 nan 8.250 nan 0.000 0.446 300 M N 0.800 120.287 119.600 -0.188 0.000 2.175 300 M HA -0.085 4.394 4.480 -0.001 0.000 0.264 300 M C 1.869 178.157 176.300 -0.020 0.000 1.063 300 M CA 1.139 56.407 55.300 -0.054 0.000 1.119 300 M CB -0.252 32.336 32.600 -0.021 0.000 1.377 300 M HN 0.117 nan 8.290 nan 0.000 0.415 301 L N -0.170 120.989 121.223 -0.107 0.000 2.027 301 L HA -0.100 4.239 4.340 -0.001 0.000 0.206 301 L C 2.080 178.918 176.870 -0.053 0.000 1.074 301 L CA 1.860 56.614 54.840 -0.143 0.000 0.745 301 L CB -0.736 41.048 42.059 -0.458 0.000 0.898 301 L HN 0.358 nan 8.230 nan 0.000 0.433 302 I N -0.680 119.853 120.570 -0.062 0.000 2.163 302 I HA -0.322 3.848 4.170 -0.001 0.000 0.243 302 I C 2.712 178.884 176.117 0.092 0.000 1.085 302 I CA 1.312 62.630 61.300 0.030 0.000 1.347 302 I CB -0.397 37.679 38.000 0.126 0.000 1.044 302 I HN 0.269 nan 8.210 nan 0.000 0.408 303 R N 0.503 121.121 120.500 0.197 0.000 2.117 303 R HA -0.233 4.107 4.340 -0.001 0.000 0.243 303 R C 1.930 178.328 176.300 0.164 0.000 1.143 303 R CA 2.023 58.276 56.100 0.255 0.000 0.968 303 R CB -0.360 30.081 30.300 0.234 0.000 0.863 303 R HN 0.368 nan 8.270 nan 0.000 0.444 304 N N -0.348 118.419 118.700 0.112 0.000 2.416 304 N HA 0.006 4.746 4.740 -0.001 0.000 0.177 304 N C 1.359 176.933 175.510 0.106 0.000 1.036 304 N CA 0.342 53.458 53.050 0.109 0.000 0.901 304 N CB 0.260 38.809 38.487 0.104 0.000 0.976 304 N HN 0.122 nan 8.380 nan 0.000 0.444 305 L N -0.337 120.929 121.223 0.072 0.000 2.375 305 L HA 0.125 4.465 4.340 -0.001 0.000 0.215 305 L C 0.850 177.734 176.870 0.024 0.000 1.108 305 L CA 0.447 55.314 54.840 0.044 0.000 0.830 305 L CB 0.104 42.153 42.059 -0.016 0.000 0.959 305 L HN 0.181 nan 8.230 nan 0.000 0.457 306 L N 0.050 121.252 121.223 -0.035 0.000 2.783 306 L HA 0.131 4.471 4.340 -0.001 0.000 0.236 306 L C 0.351 177.415 176.870 0.324 0.000 1.225 306 L CA -0.068 54.705 54.840 -0.112 0.000 1.026 306 L CB -0.194 41.586 42.059 -0.466 0.000 1.314 306 L HN 0.075 nan 8.230 nan 0.000 0.489 307 K N 0.427 121.004 120.400 0.296 0.000 2.401 307 K HA 0.037 4.357 4.320 -0.001 0.000 0.278 307 K C 1.451 178.222 176.600 0.285 0.000 1.018 307 K CA 0.173 56.616 56.287 0.260 0.000 0.981 307 K CB 1.292 33.887 32.500 0.157 0.000 0.933 307 K HN 0.134 nan 8.250 nan 0.000 0.477 308 T N -1.254 113.420 114.554 0.200 0.000 2.904 308 T HA -0.124 4.225 4.350 -0.001 0.000 0.267 308 T C 0.742 175.408 174.700 -0.057 0.000 1.059 308 T CA 0.461 62.594 62.100 0.055 0.000 1.137 308 T CB 0.043 68.924 68.868 0.022 0.000 0.879 308 T HN 0.474 nan 8.240 nan 0.000 0.467 309 E N 3.818 124.003 120.200 -0.025 0.000 2.166 309 E HA 0.201 4.550 4.350 -0.001 0.000 0.279 309 E C -1.453 175.083 176.600 -0.108 0.000 1.095 309 E CA -2.942 53.406 56.400 -0.086 0.000 0.888 309 E CB 1.149 30.820 29.700 -0.048 0.000 1.041 309 E HN 0.125 nan 8.360 nan 0.000 0.414 310 P HA -0.207 nan 4.420 nan 0.000 0.217 310 P C 0.951 178.172 177.300 -0.132 0.000 1.148 310 P CA 1.649 64.611 63.100 -0.231 0.000 0.828 310 P CB 0.018 31.399 31.700 -0.532 0.000 0.783 311 T N -3.565 110.903 114.554 -0.143 0.000 2.985 311 T HA -0.045 4.305 4.350 -0.001 0.000 0.266 311 T C 2.005 176.710 174.700 0.007 0.000 1.076 311 T CA 0.578 62.657 62.100 -0.036 0.000 1.135 311 T CB -0.838 68.022 68.868 -0.014 0.000 0.890 311 T HN 0.127 nan 8.240 nan 0.000 0.480 312 Q N 0.302 120.104 119.800 0.004 0.000 2.364 312 Q HA 0.103 4.443 4.340 -0.001 0.000 0.207 312 Q C 1.136 177.172 176.000 0.060 0.000 0.970 312 Q CA 0.326 56.149 55.803 0.034 0.000 0.888 312 Q CB 0.029 28.788 28.738 0.035 0.000 0.951 312 Q HN 0.498 nan 8.270 nan 0.000 0.469 313 R N 0.838 121.376 120.500 0.063 0.000 2.594 313 R HA 0.148 4.488 4.340 -0.001 0.000 0.272 313 R C 0.052 176.411 176.300 0.099 0.000 1.074 313 R CA -0.171 55.986 56.100 0.095 0.000 1.105 313 R CB 0.519 30.882 30.300 0.105 0.000 1.008 313 R HN 0.109 nan 8.270 nan 0.000 0.472 314 M N 2.691 122.362 119.600 0.118 0.000 2.249 314 M HA -0.001 4.478 4.480 -0.001 0.000 0.340 314 M C 0.096 176.480 176.300 0.139 0.000 1.166 314 M CA 0.416 55.798 55.300 0.137 0.000 1.115 314 M CB 0.756 33.460 32.600 0.174 0.000 1.606 314 M HN 0.766 nan 8.290 nan 0.000 0.448 315 T N 1.606 116.247 114.554 0.144 0.000 2.849 315 T HA 0.197 4.547 4.350 -0.001 0.000 0.284 315 T C 0.857 175.668 174.700 0.185 0.000 1.004 315 T CA -0.843 61.349 62.100 0.153 0.000 1.021 315 T CB 0.888 69.837 68.868 0.135 0.000 1.013 315 T HN 0.727 nan 8.240 nan 0.000 0.527 316 I N 1.094 121.775 120.570 0.185 0.000 2.493 316 I HA -0.043 4.127 4.170 -0.001 0.000 0.254 316 I C 2.268 178.515 176.117 0.218 0.000 1.160 316 I CA 1.653 63.048 61.300 0.158 0.000 1.445 316 I CB -0.823 37.201 38.000 0.040 0.000 1.086 316 I HN 0.899 nan 8.210 nan 0.000 0.433 317 T N 0.187 114.848 114.554 0.177 0.000 2.770 317 T HA -0.135 4.215 4.350 -0.001 0.000 0.263 317 T C 1.703 176.497 174.700 0.157 0.000 1.039 317 T CA 1.618 63.807 62.100 0.148 0.000 1.142 317 T CB -0.262 68.672 68.868 0.110 0.000 0.868 317 T HN 0.439 nan 8.240 nan 0.000 0.435 318 E N 0.405 120.704 120.200 0.165 0.000 2.118 318 E HA -0.129 4.220 4.350 -0.001 0.000 0.195 318 E C 1.798 178.524 176.600 0.210 0.000 0.992 318 E CA 1.013 57.511 56.400 0.163 0.000 0.804 318 E CB -0.286 29.509 29.700 0.158 0.000 0.741 318 E HN 0.507 nan 8.360 nan 0.000 0.458 319 F N 0.946 120.958 119.950 0.103 0.000 2.113 319 F HA -0.156 4.370 4.527 -0.001 0.000 0.297 319 F C 2.066 177.935 175.800 0.116 0.000 1.103 319 F CA 1.126 59.189 58.000 0.105 0.000 1.248 319 F CB 0.060 39.098 39.000 0.065 0.000 0.999 319 F HN -0.074 nan 8.300 nan 0.000 0.475 320 M N 0.276 119.991 119.600 0.192 0.000 2.460 320 M HA -0.122 4.358 4.480 -0.001 0.000 0.263 320 M C 1.047 177.347 176.300 -0.000 0.000 1.071 320 M CA 0.959 56.296 55.300 0.063 0.000 1.096 320 M CB -1.224 31.463 32.600 0.146 0.000 1.408 320 M HN 0.233 nan 8.290 nan 0.000 0.463 321 N N -0.821 117.899 118.700 0.033 0.000 2.299 321 N HA -0.031 4.708 4.740 -0.001 0.000 0.187 321 N C 0.430 175.950 175.510 0.017 0.000 1.099 321 N CA 0.148 53.212 53.050 0.024 0.000 0.867 321 N CB -0.052 38.457 38.487 0.037 0.000 0.974 321 N HN 0.362 nan 8.380 nan 0.000 0.477 322 H N 3.376 122.396 119.070 -0.083 0.000 2.964 322 H HA 0.025 4.581 4.556 -0.001 0.000 0.328 322 H C -1.352 173.949 175.328 -0.046 0.000 1.030 322 H CA -0.844 55.165 56.048 -0.065 0.000 1.445 322 H CB 1.394 31.091 29.762 -0.108 0.000 1.449 322 H HN 0.010 nan 8.280 nan 0.000 0.581 323 P HA -0.206 nan 4.420 nan 0.000 0.217 323 P C 1.577 178.967 177.300 0.150 0.000 1.148 323 P CA 1.247 64.344 63.100 -0.005 0.000 0.828 323 P CB -0.192 31.456 31.700 -0.087 0.000 0.783 324 W N 0.426 121.851 121.300 0.208 0.000 2.374 324 W HA -0.109 4.551 4.660 -0.001 0.000 0.288 324 W C 1.959 178.454 176.519 -0.039 0.000 1.218 324 W CA 1.142 58.536 57.345 0.083 0.000 1.245 324 W CB -0.270 29.231 29.460 0.068 0.000 1.126 324 W HN -0.218 nan 8.180 nan 0.000 0.545 325 I N -0.737 119.845 120.570 0.019 0.000 2.556 325 I HA -0.204 3.966 4.170 -0.001 0.000 0.251 325 I C 2.330 178.352 176.117 -0.159 0.000 1.105 325 I CA 0.827 62.009 61.300 -0.197 0.000 1.436 325 I CB -1.405 36.391 38.000 -0.340 0.000 1.139 325 I HN -0.027 nan 8.210 nan 0.000 0.438 326 M N 0.688 120.236 119.600 -0.086 0.000 2.110 326 M HA -0.229 4.251 4.480 -0.001 0.000 0.257 326 M C 0.658 176.909 176.300 -0.083 0.000 1.071 326 M CA 1.867 57.128 55.300 -0.066 0.000 1.096 326 M CB -0.913 31.664 32.600 -0.039 0.000 1.300 326 M HN 0.247 nan 8.290 nan 0.000 0.411 327 Q N -0.301 119.443 119.800 -0.092 0.000 2.834 327 Q HA 0.216 4.555 4.340 -0.001 0.000 0.271 327 Q C 1.023 176.920 176.000 -0.172 0.000 1.196 327 Q CA -0.349 55.391 55.803 -0.104 0.000 1.063 327 Q CB 0.493 29.188 28.738 -0.071 0.000 1.265 327 Q HN 0.202 nan 8.270 nan 0.000 0.526 328 S N 0.029 115.603 115.700 -0.211 0.000 2.383 328 S HA -0.171 4.298 4.470 -0.001 0.000 0.229 328 S C 1.899 176.359 174.600 -0.233 0.000 1.030 328 S CA 1.918 59.941 58.200 -0.296 0.000 1.002 328 S CB -0.149 62.902 63.200 -0.247 0.000 0.829 328 S HN 0.776 nan 8.310 nan 0.000 0.467 329 T N -0.445 114.017 114.554 -0.153 0.000 3.148 329 T HA 0.164 4.514 4.350 -0.001 0.000 0.253 329 T C 1.088 175.730 174.700 -0.097 0.000 1.134 329 T CA 0.427 62.459 62.100 -0.114 0.000 1.051 329 T CB -0.112 68.708 68.868 -0.081 0.000 0.959 329 T HN 0.410 nan 8.240 nan 0.000 0.525 330 K N 1.194 121.531 120.400 -0.104 0.000 2.373 330 K HA 0.294 4.614 4.320 -0.001 0.000 0.202 330 K C -0.400 176.156 176.600 -0.073 0.000 1.025 330 K CA -0.234 56.009 56.287 -0.074 0.000 1.115 330 K CB 0.594 33.061 32.500 -0.055 0.000 0.858 330 K HN 0.196 nan 8.250 nan 0.000 0.525 331 V N 4.559 124.399 119.914 -0.123 0.000 2.498 331 V HA 0.209 4.328 4.120 -0.001 0.000 0.279 331 V C -2.087 173.968 176.094 -0.066 0.000 1.048 331 V CA -1.883 60.351 62.300 -0.109 0.000 0.967 331 V CB 1.080 32.724 31.823 -0.298 0.000 0.988 331 V HN 0.316 nan 8.190 nan 0.000 0.473 332 P HA -0.035 nan 4.420 nan 0.000 0.264 332 P C 0.029 177.305 177.300 -0.040 0.000 1.179 332 P CA 0.149 63.240 63.100 -0.015 0.000 0.763 332 P CB 0.571 32.279 31.700 0.013 0.000 0.806 333 Q N 0.106 119.876 119.800 -0.049 0.000 2.431 333 Q HA -0.012 4.328 4.340 -0.001 0.000 0.210 333 Q C 0.784 176.745 176.000 -0.064 0.000 0.958 333 Q CA 0.359 56.122 55.803 -0.067 0.000 0.957 333 Q CB -0.585 28.119 28.738 -0.057 0.000 1.007 333 Q HN 0.552 nan 8.270 nan 0.000 0.511 334 T N 2.355 116.880 114.554 -0.048 0.000 2.891 334 T HA 0.051 4.401 4.350 -0.001 0.000 0.296 334 T C -2.458 172.205 174.700 -0.063 0.000 1.025 334 T CA -1.039 61.036 62.100 -0.041 0.000 1.149 334 T CB 0.602 69.456 68.868 -0.023 0.000 1.007 334 T HN -0.013 nan 8.240 nan 0.000 0.528 335 P HA 0.402 nan 4.420 nan 0.000 0.282 335 P C -0.877 176.406 177.300 -0.029 0.000 1.249 335 P CA -0.792 62.276 63.100 -0.053 0.000 0.806 335 P CB 0.607 32.278 31.700 -0.048 0.000 0.984 336 L N 2.654 123.868 121.223 -0.015 0.000 2.313 336 L HA 0.345 4.685 4.340 -0.001 0.000 0.268 336 L C 1.512 178.445 176.870 0.106 0.000 1.010 336 L CA -0.586 54.282 54.840 0.045 0.000 0.814 336 L CB -0.107 41.944 42.059 -0.013 0.000 1.304 336 L HN 0.425 nan 8.230 nan 0.000 0.441 337 H N -0.728 118.293 119.070 -0.082 0.000 2.551 337 H HA 0.026 4.581 4.556 -0.001 0.000 0.266 337 H C 1.478 176.783 175.328 -0.038 0.000 0.977 337 H CA 0.819 56.837 56.048 -0.050 0.000 1.163 337 H CB -0.178 29.550 29.762 -0.056 0.000 1.381 337 H HN 0.639 nan 8.280 nan 0.000 0.581 338 T N -0.598 114.009 114.554 0.090 0.000 2.620 338 T HA -0.296 4.054 4.350 -0.001 0.000 0.267 338 T C 2.318 176.995 174.700 -0.038 0.000 1.044 338 T CA 1.878 63.989 62.100 0.018 0.000 1.161 338 T CB -0.479 68.463 68.868 0.125 0.000 0.862 338 T HN 0.379 nan 8.240 nan 0.000 0.438 339 S N 0.146 115.840 115.700 -0.011 0.000 2.374 339 S HA -0.151 4.319 4.470 -0.001 0.000 0.227 339 S C 2.194 176.755 174.600 -0.065 0.000 1.037 339 S CA 1.520 59.681 58.200 -0.065 0.000 1.024 339 S CB -0.199 62.989 63.200 -0.019 0.000 0.861 339 S HN 0.458 nan 8.310 nan 0.000 0.456 340 R N -0.067 120.411 120.500 -0.038 0.000 2.080 340 R HA 0.061 4.401 4.340 -0.001 0.000 0.222 340 R C 2.114 178.393 176.300 -0.035 0.000 1.107 340 R CA 1.192 57.270 56.100 -0.036 0.000 0.980 340 R CB -0.336 29.947 30.300 -0.028 0.000 0.879 340 R HN 0.344 nan 8.270 nan 0.000 0.439 341 V N 1.729 121.639 119.914 -0.008 0.000 2.568 341 V HA -0.240 3.880 4.120 -0.001 0.000 0.253 341 V C 2.164 178.198 176.094 -0.099 0.000 1.072 341 V CA 1.177 63.478 62.300 0.001 0.000 1.084 341 V CB -0.444 31.428 31.823 0.082 0.000 0.676 341 V HN 0.278 nan 8.190 nan 0.000 0.469 342 L N 0.629 121.749 121.223 -0.173 0.000 2.068 342 L HA -0.088 4.252 4.340 -0.001 0.000 0.204 342 L C 2.527 179.232 176.870 -0.275 0.000 1.076 342 L CA 1.984 56.627 54.840 -0.328 0.000 0.753 342 L CB -0.705 41.155 42.059 -0.331 0.000 0.910 342 L HN 0.466 nan 8.230 nan 0.000 0.439 343 K N -1.276 119.029 120.400 -0.158 0.000 2.103 343 K HA -0.139 4.181 4.320 -0.001 0.000 0.204 343 K C 1.820 178.375 176.600 -0.076 0.000 1.052 343 K CA 1.274 57.498 56.287 -0.105 0.000 0.945 343 K CB -0.490 31.970 32.500 -0.066 0.000 0.722 343 K HN 0.221 nan 8.250 nan 0.000 0.443 344 E N 0.805 120.966 120.200 -0.065 0.000 2.472 344 E HA -0.133 4.216 4.350 -0.001 0.000 0.200 344 E C 0.062 176.642 176.600 -0.033 0.000 1.046 344 E CA 0.474 56.852 56.400 -0.036 0.000 0.871 344 E CB 0.197 29.886 29.700 -0.019 0.000 0.806 344 E HN 0.214 nan 8.360 nan 0.000 0.533 345 D N -0.597 119.762 120.400 -0.069 0.000 2.895 345 D HA 0.083 4.723 4.640 -0.001 0.000 0.350 345 D C 0.506 176.783 176.300 -0.038 0.000 1.389 345 D CA -0.094 53.880 54.000 -0.043 0.000 0.812 345 D CB 0.307 41.075 40.800 -0.054 0.000 1.164 345 D HN -0.097 nan 8.370 nan 0.000 0.455 346 K N 0.251 120.641 120.400 -0.016 0.000 2.209 346 K HA -0.103 4.217 4.320 -0.001 0.000 0.204 346 K C 1.666 178.338 176.600 0.121 0.000 1.048 346 K CA 1.139 57.446 56.287 0.033 0.000 0.940 346 K CB 0.463 32.979 32.500 0.025 0.000 0.729 346 K HN 0.101 nan 8.250 nan 0.000 0.451 347 E N 0.800 121.061 120.200 0.102 0.000 1.998 347 E HA -0.203 4.146 4.350 -0.001 0.000 0.196 347 E C 1.088 177.781 176.600 0.156 0.000 1.003 347 E CA 1.429 57.895 56.400 0.109 0.000 0.829 347 E CB -0.603 29.143 29.700 0.077 0.000 0.777 347 E HN 0.425 nan 8.360 nan 0.000 0.460 348 R N 0.238 120.843 120.500 0.175 0.000 4.160 348 R HA 0.083 4.423 4.340 -0.001 0.000 0.216 348 R C 0.675 177.171 176.300 0.327 0.000 2.009 348 R CA 0.072 56.293 56.100 0.202 0.000 1.664 348 R CB -0.866 29.543 30.300 0.181 0.000 1.216 348 R HN 0.266 nan 8.270 nan 0.000 0.648 349 W N 0.925 122.248 121.300 0.038 0.000 2.075 349 W HA 0.222 4.882 4.660 -0.001 0.000 0.332 349 W C -0.625 175.915 176.519 0.036 0.000 0.905 349 W CA 0.089 57.455 57.345 0.035 0.000 2.126 349 W CB 0.654 30.131 29.460 0.028 0.000 1.143 349 W HN 0.406 nan 8.180 nan 0.000 0.542 350 E N 0.000 120.260 120.200 0.100 0.000 2.725 350 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 350 E CA 0.000 56.431 56.400 0.052 0.000 0.976 350 E CB 0.000 29.745 29.700 0.074 0.000 0.812 350 E HN 0.000 nan 8.360 nan 0.000 0.440