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 2ghp_1_G DATA FIRST_RESID 41 DATA SEQUENCE TTVLVKNLPK SYNQNKVYKY FKHCGPIIHV DVADSLKKNF RFARIEFARY DATA SEQUENCE DGALAAITKT HKVVGQNEII VSHLTECTLW XTNFPPSYTQ RNIRDLLQDI DATA SEQUENCE NVVALSIRLP XXXXXXXRRF AYIDVTSKED ARYCVEKLNG LKIEGYTLVT DATA SEQUENCE KVSNPLXXXX XXXXXTLEGR EIXIRNLSTE LLDENLLRES FEGFGSIEKI DATA SEQUENCE NIPAGQKXXX FNNCCAFXVF ENKDSAERAL QXNRSLLGNR EISVSLADKK DATA SEQUENCE P 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 41 T HA 0.000 nan 4.350 nan 0.000 0.228 41 T C 0.000 174.832 174.700 0.220 0.000 1.109 41 T CA 0.000 62.234 62.100 0.223 0.000 1.349 41 T CB 0.000 68.980 68.868 0.187 0.000 0.612 42 T N 0.987 115.667 114.554 0.210 0.000 2.883 42 T HA 0.772 5.122 4.350 -0.000 0.000 0.301 42 T C -1.646 173.144 174.700 0.150 0.000 1.158 42 T CA -0.501 61.696 62.100 0.162 0.000 1.007 42 T CB 2.741 71.672 68.868 0.105 0.000 1.186 42 T HN 0.375 nan 8.240 nan 0.000 0.499 43 V N 2.281 122.251 119.914 0.092 0.000 2.789 43 V HA 0.577 4.697 4.120 -0.000 0.000 0.311 43 V C -1.025 175.072 176.094 0.006 0.000 1.073 43 V CA -0.900 61.427 62.300 0.045 0.000 0.921 43 V CB 2.131 33.993 31.823 0.066 0.000 1.009 43 V HN 0.727 nan 8.190 nan 0.000 0.426 44 L N 5.999 127.234 121.223 0.020 0.000 2.282 44 L HA 0.681 5.021 4.340 -0.000 0.000 0.288 44 L C -1.029 175.873 176.870 0.055 0.000 1.033 44 L CA -0.254 54.618 54.840 0.053 0.000 0.807 44 L CB 1.784 43.893 42.059 0.083 0.000 1.209 44 L HN 0.457 nan 8.230 nan 0.000 0.423 45 V N 5.806 125.769 119.914 0.082 0.000 2.417 45 V HA 0.466 4.586 4.120 -0.000 0.000 0.291 45 V C -0.071 176.109 176.094 0.144 0.000 1.024 45 V CA -0.738 61.607 62.300 0.074 0.000 0.861 45 V CB 1.815 33.659 31.823 0.036 0.000 0.985 45 V HN 0.696 nan 8.190 nan 0.000 0.436 46 K N 3.778 124.200 120.400 0.037 0.000 2.316 46 K HA 0.448 4.768 4.320 -0.000 0.000 0.251 46 K C 0.145 176.531 176.600 -0.358 0.000 0.934 46 K CA -0.614 55.591 56.287 -0.137 0.000 0.802 46 K CB 1.016 33.486 32.500 -0.049 0.000 1.171 46 K HN 0.667 nan 8.250 nan 0.000 0.426 47 N N 2.276 120.562 118.700 -0.690 0.000 2.783 47 N HA -0.169 4.571 4.740 -0.000 0.000 0.247 47 N C -1.272 174.052 175.510 -0.311 0.000 1.089 47 N CA 0.416 52.999 53.050 -0.779 0.000 0.690 47 N CB -1.315 36.703 38.487 -0.781 0.000 0.991 47 N HN 0.540 nan 8.380 nan 0.000 0.552 48 L N 0.209 121.338 121.223 -0.157 0.000 2.473 48 L HA 0.341 4.681 4.340 -0.000 0.000 0.268 48 L C -1.314 175.503 176.870 -0.087 0.000 1.215 48 L CA -1.301 53.435 54.840 -0.174 0.000 0.823 48 L CB 0.106 42.109 42.059 -0.094 0.000 1.099 48 L HN 0.147 nan 8.230 nan 0.000 0.483 49 P HA 0.042 nan 4.420 nan 0.000 0.271 49 P C -0.386 176.973 177.300 0.098 0.000 1.218 49 P CA -0.442 62.653 63.100 -0.010 0.000 0.780 49 P CB 0.477 32.170 31.700 -0.012 0.000 0.901 50 K N 0.804 121.261 120.400 0.095 0.000 2.209 50 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 50 K C 1.575 178.239 176.600 0.107 0.000 1.048 50 K CA 1.932 58.270 56.287 0.085 0.000 0.940 50 K CB -0.923 31.603 32.500 0.043 0.000 0.729 50 K HN 0.423 nan 8.250 nan 0.000 0.451 51 S N 0.066 115.843 115.700 0.128 0.000 2.474 51 S HA -0.133 4.337 4.470 -0.000 0.000 0.235 51 S C 0.462 175.153 174.600 0.152 0.000 0.997 51 S CA -0.098 58.174 58.200 0.120 0.000 0.949 51 S CB -0.644 62.622 63.200 0.111 0.000 0.766 51 S HN 0.288 nan 8.310 nan 0.000 0.517 52 Y N 4.346 124.666 120.300 0.034 0.000 2.730 52 Y HA 0.231 4.781 4.550 -0.000 0.000 0.354 52 Y C 1.032 176.966 175.900 0.057 0.000 1.139 52 Y CA -1.085 57.043 58.100 0.047 0.000 1.516 52 Y CB -0.444 38.042 38.460 0.044 0.000 1.204 52 Y HN 0.329 nan 8.280 nan 0.000 0.520 53 N N 2.714 121.409 118.700 -0.009 0.000 2.260 53 N HA -0.111 4.629 4.740 -0.000 0.000 0.230 53 N C 1.166 176.709 175.510 0.054 0.000 1.323 53 N CA 0.399 53.452 53.050 0.006 0.000 0.897 53 N CB 0.735 39.194 38.487 -0.047 0.000 1.146 53 N HN 0.784 nan 8.380 nan 0.000 0.460 54 Q N 0.616 120.452 119.800 0.060 0.000 2.172 54 Q HA -0.049 4.291 4.340 -0.000 0.000 0.200 54 Q C 1.264 177.336 176.000 0.120 0.000 0.964 54 Q CA 1.188 57.047 55.803 0.094 0.000 0.855 54 Q CB -0.172 28.602 28.738 0.059 0.000 0.918 54 Q HN 0.530 nan 8.270 nan 0.000 0.444 55 N N 0.955 119.697 118.700 0.071 0.000 2.058 55 N HA -0.140 4.600 4.740 -0.000 0.000 0.191 55 N C 1.595 177.181 175.510 0.126 0.000 1.037 55 N CA 1.660 54.772 53.050 0.103 0.000 0.848 55 N CB -0.019 38.492 38.487 0.039 0.000 1.021 55 N HN 0.328 nan 8.380 nan 0.000 0.422 56 K N 0.899 121.281 120.400 -0.029 0.000 2.074 56 K HA -0.106 4.214 4.320 -0.000 0.000 0.209 56 K C 2.178 178.826 176.600 0.080 0.000 1.048 56 K CA 0.962 57.129 56.287 -0.199 0.000 0.926 56 K CB -0.638 31.377 32.500 -0.808 0.000 0.713 56 K HN 0.067 nan 8.250 nan 0.000 0.444 57 V N 0.956 121.026 119.914 0.261 0.000 2.295 57 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 57 V C 2.254 178.662 176.094 0.524 0.000 1.049 57 V CA 1.777 64.385 62.300 0.513 0.000 1.024 57 V CB -0.663 31.418 31.823 0.430 0.000 0.648 57 V HN 0.237 nan 8.190 nan 0.000 0.447 58 Y N 1.091 121.545 120.300 0.257 0.000 2.207 58 Y HA -0.270 4.280 4.550 -0.000 0.000 0.287 58 Y C 2.469 178.507 175.900 0.230 0.000 1.156 58 Y CA 1.984 60.211 58.100 0.211 0.000 1.182 58 Y CB -0.188 38.336 38.460 0.108 0.000 0.979 58 Y HN 0.167 nan 8.280 nan 0.000 0.521 59 K N -1.223 119.291 120.400 0.190 0.000 2.057 59 K HA -0.221 4.099 4.320 -0.000 0.000 0.206 59 K C 1.979 178.650 176.600 0.117 0.000 1.050 59 K CA 1.602 57.944 56.287 0.092 0.000 0.935 59 K CB -0.567 32.011 32.500 0.129 0.000 0.715 59 K HN 0.405 nan 8.250 nan 0.000 0.439 60 Y N -0.394 119.961 120.300 0.092 0.000 2.274 60 Y HA -0.192 4.358 4.550 -0.000 0.000 0.290 60 Y C 1.249 177.027 175.900 -0.204 0.000 1.145 60 Y CA 1.536 59.610 58.100 -0.043 0.000 1.203 60 Y CB 0.155 38.597 38.460 -0.030 0.000 0.984 60 Y HN -0.035 nan 8.280 nan 0.000 0.533 61 F N -0.118 119.965 119.950 0.220 0.000 2.720 61 F HA 0.130 4.657 4.527 0.000 0.000 0.301 61 F C 1.965 177.806 175.800 0.067 0.000 1.103 61 F CA 0.126 58.240 58.000 0.190 0.000 1.291 61 F CB -0.089 39.089 39.000 0.297 0.000 1.086 61 F HN -0.060 nan 8.300 nan 0.000 0.592 62 K N -0.227 120.169 120.400 -0.006 0.000 2.442 62 K HA -0.149 4.171 4.320 -0.000 0.000 0.199 62 K C 0.558 177.047 176.600 -0.184 0.000 1.044 62 K CA 1.515 57.650 56.287 -0.254 0.000 0.941 62 K CB -0.591 31.492 32.500 -0.694 0.000 0.759 62 K HN 0.370 nan 8.250 nan 0.000 0.472 63 H N -0.315 118.722 119.070 -0.056 0.000 2.645 63 H HA 0.155 4.711 4.556 -0.000 0.000 0.300 63 H C 0.336 175.654 175.328 -0.017 0.000 1.065 63 H CA -0.078 55.940 56.048 -0.051 0.000 1.173 63 H CB 0.199 29.900 29.762 -0.101 0.000 1.383 63 H HN 0.327 nan 8.280 nan 0.000 0.566 64 C N -0.326 119.045 119.300 0.120 0.000 3.403 64 C HA 0.446 4.906 4.460 -0.000 0.000 0.317 64 C C 1.464 176.448 174.990 -0.009 0.000 1.346 64 C CA 0.457 59.504 59.018 0.048 0.000 1.743 64 C CB 0.413 28.194 27.740 0.069 0.000 2.308 64 C HN 0.835 nan 8.230 nan 0.000 0.675 65 G N 0.797 109.651 108.800 0.090 0.000 2.359 65 G HA2 0.215 4.175 3.960 -0.000 0.000 0.314 65 G HA3 0.215 4.175 3.960 -0.000 0.000 0.314 65 G C -3.387 171.636 174.900 0.204 0.000 1.364 65 G CA -0.961 44.202 45.100 0.105 0.000 0.978 65 G HN -0.126 nan 8.290 nan 0.000 0.615 66 P HA 0.451 nan 4.420 nan 0.000 0.268 66 P C -0.207 177.215 177.300 0.204 0.000 1.204 66 P CA -0.008 63.184 63.100 0.154 0.000 0.768 66 P CB 0.534 32.296 31.700 0.103 0.000 0.842 67 I N 3.802 124.467 120.570 0.159 0.000 2.339 67 I HA 0.227 4.397 4.170 -0.000 0.000 0.290 67 I C 1.529 177.643 176.117 -0.004 0.000 0.994 67 I CA -0.460 60.861 61.300 0.036 0.000 1.191 67 I CB 1.368 39.411 38.000 0.072 0.000 1.343 67 I HN 0.347 nan 8.210 nan 0.000 0.458 68 I N 4.603 125.100 120.570 -0.123 0.000 2.235 68 I HA -0.065 4.105 4.170 -0.000 0.000 0.241 68 I C 0.395 176.318 176.117 -0.325 0.000 1.085 68 I CA 0.883 62.020 61.300 -0.272 0.000 1.378 68 I CB 0.010 37.777 38.000 -0.387 0.000 1.076 68 I HN 0.572 nan 8.210 nan 0.000 0.415 69 H N -1.302 117.726 119.070 -0.070 0.000 2.806 69 H HA 0.571 5.127 4.556 -0.000 0.000 0.367 69 H C -1.266 174.012 175.328 -0.084 0.000 1.136 69 H CA -0.869 55.139 56.048 -0.067 0.000 1.178 69 H CB 2.465 32.197 29.762 -0.050 0.000 1.718 69 H HN -0.265 nan 8.280 nan 0.000 0.540 70 V N 2.540 122.507 119.914 0.089 0.000 2.588 70 V HA 0.314 4.434 4.120 -0.000 0.000 0.304 70 V C -0.897 175.215 176.094 0.031 0.000 1.042 70 V CA -0.711 61.616 62.300 0.044 0.000 0.877 70 V CB 2.003 33.878 31.823 0.088 0.000 0.996 70 V HN 0.830 nan 8.190 nan 0.000 0.425 71 D N 2.198 122.616 120.400 0.029 0.000 2.879 71 D HA 0.700 5.340 4.640 -0.000 0.000 0.236 71 D C -1.193 175.142 176.300 0.057 0.000 1.171 71 D CA -0.252 53.762 54.000 0.024 0.000 0.868 71 D CB 2.635 43.438 40.800 0.004 0.000 1.598 71 D HN 0.336 nan 8.370 nan 0.000 0.497 72 V N 1.131 121.084 119.914 0.065 0.000 2.735 72 V HA 0.926 5.046 4.120 -0.000 0.000 0.310 72 V C -0.676 175.475 176.094 0.095 0.000 1.061 72 V CA -0.523 61.838 62.300 0.103 0.000 0.913 72 V CB 1.738 33.626 31.823 0.107 0.000 1.005 72 V HN 0.754 nan 8.190 nan 0.000 0.428 73 A N 2.605 125.511 122.820 0.143 0.000 2.515 73 A HA 0.753 5.073 4.320 -0.000 0.000 0.298 73 A C -1.187 176.485 177.584 0.147 0.000 1.059 73 A CA -0.697 51.413 52.037 0.122 0.000 0.698 73 A CB 1.386 20.445 19.000 0.098 0.000 1.289 73 A HN 0.700 nan 8.150 nan 0.000 0.404 74 D N 1.807 122.246 120.400 0.065 0.000 2.372 74 D HA 0.362 5.002 4.640 -0.000 0.000 0.243 74 D C 1.032 177.319 176.300 -0.023 0.000 1.121 74 D CA 0.605 54.599 54.000 -0.009 0.000 0.898 74 D CB 1.343 42.122 40.800 -0.035 0.000 1.202 74 D HN 0.641 nan 8.370 nan 0.000 0.428 75 S N 1.539 117.065 115.700 -0.290 0.000 2.576 75 S HA -0.024 4.446 4.470 -0.000 0.000 0.272 75 S C 1.440 175.927 174.600 -0.187 0.000 1.352 75 S CA -0.673 57.278 58.200 -0.416 0.000 1.021 75 S CB 0.710 63.051 63.200 -1.431 0.000 0.887 75 S HN 0.316 nan 8.310 nan 0.000 0.542 76 L N 1.482 122.658 121.223 -0.079 0.000 2.021 76 L HA -0.072 4.268 4.340 -0.000 0.000 0.215 76 L C 2.240 179.076 176.870 -0.057 0.000 1.074 76 L CA 2.004 56.822 54.840 -0.037 0.000 0.760 76 L CB -0.993 41.069 42.059 0.006 0.000 0.889 76 L HN 0.763 nan 8.230 nan 0.000 0.433 77 K N -0.849 119.501 120.400 -0.083 0.000 2.437 77 K HA 0.068 4.388 4.320 -0.000 0.000 0.198 77 K C 0.528 177.074 176.600 -0.090 0.000 1.024 77 K CA 0.019 56.268 56.287 -0.063 0.000 1.148 77 K CB 0.068 32.549 32.500 -0.030 0.000 0.860 77 K HN 0.059 nan 8.250 nan 0.000 0.515 78 K N -0.115 120.199 120.400 -0.143 0.000 3.088 78 K HA -0.229 4.091 4.320 -0.000 0.000 0.273 78 K C -0.180 176.350 176.600 -0.117 0.000 1.111 78 K CA 1.071 57.281 56.287 -0.128 0.000 0.803 78 K CB -1.441 31.020 32.500 -0.065 0.000 1.226 78 K HN 0.451 nan 8.250 nan 0.000 0.485 79 N N -0.318 118.290 118.700 -0.154 0.000 2.220 79 N HA 0.160 4.900 4.740 -0.000 0.000 0.195 79 N C 0.289 175.826 175.510 0.045 0.000 1.123 79 N CA 0.152 53.178 53.050 -0.039 0.000 0.874 79 N CB 0.227 38.727 38.487 0.023 0.000 0.995 79 N HN 0.307 nan 8.380 nan 0.000 0.498 80 F N -1.582 118.324 119.950 -0.073 0.000 2.894 80 F HA 0.693 5.220 4.527 -0.000 0.000 0.332 80 F C -0.770 174.962 175.800 -0.114 0.000 1.192 80 F CA -1.583 56.348 58.000 -0.115 0.000 0.980 80 F CB 1.159 40.047 39.000 -0.188 0.000 1.448 80 F HN -0.362 nan 8.300 nan 0.000 0.514 81 R N 0.156 120.774 120.500 0.198 0.000 2.744 81 R HA 0.595 4.935 4.340 -0.000 0.000 0.279 81 R C -1.979 174.411 176.300 0.150 0.000 0.977 81 R CA -0.779 55.384 56.100 0.104 0.000 0.906 81 R CB 2.291 32.665 30.300 0.123 0.000 1.197 81 R HN 0.556 nan 8.270 nan 0.000 0.463 82 F N 0.677 120.752 119.950 0.209 0.000 2.399 82 F HA 0.663 5.190 4.527 0.000 0.000 0.328 82 F C 0.538 176.399 175.800 0.102 0.000 1.084 82 F CA -0.446 57.657 58.000 0.171 0.000 1.053 82 F CB 1.779 40.862 39.000 0.138 0.000 1.209 82 F HN 0.462 nan 8.300 nan 0.000 0.502 83 A N 2.372 125.357 122.820 0.275 0.000 2.413 83 A HA 0.777 5.097 4.320 -0.000 0.000 0.307 83 A C -1.060 176.578 177.584 0.089 0.000 1.087 83 A CA -0.899 51.232 52.037 0.157 0.000 0.750 83 A CB 1.619 20.690 19.000 0.119 0.000 1.296 83 A HN 0.807 nan 8.150 nan 0.000 0.423 84 R N 1.917 122.443 120.500 0.044 0.000 2.310 84 R HA 0.640 4.980 4.340 -0.000 0.000 0.324 84 R C -1.769 174.501 176.300 -0.051 0.000 0.955 84 R CA -0.348 55.753 56.100 0.002 0.000 0.830 84 R CB 0.410 30.719 30.300 0.015 0.000 1.154 84 R HN 0.640 nan 8.270 nan 0.000 0.458 85 I N 3.361 123.850 120.570 -0.134 0.000 2.382 85 I HA 0.272 4.442 4.170 -0.000 0.000 0.286 85 I C -0.130 175.797 176.117 -0.318 0.000 1.002 85 I CA -0.610 60.516 61.300 -0.290 0.000 1.135 85 I CB 1.854 39.541 38.000 -0.521 0.000 1.288 85 I HN 0.566 nan 8.210 nan 0.000 0.448 86 E N 5.940 125.984 120.200 -0.261 0.000 2.197 86 E HA 0.466 4.816 4.350 -0.000 0.000 0.281 86 E C -1.381 175.018 176.600 -0.336 0.000 0.995 86 E CA -0.503 55.800 56.400 -0.163 0.000 0.808 86 E CB 1.092 30.773 29.700 -0.030 0.000 1.093 86 E HN 0.340 nan 8.360 nan 0.000 0.394 87 F N 1.394 121.350 119.950 0.010 0.000 2.509 87 F HA 0.421 4.948 4.527 -0.000 0.000 0.334 87 F C 1.188 176.995 175.800 0.011 0.000 1.060 87 F CA -0.301 57.705 58.000 0.011 0.000 0.997 87 F CB 1.340 40.343 39.000 0.006 0.000 1.271 87 F HN 0.660 nan 8.300 nan 0.000 0.488 88 A N 1.075 124.034 122.820 0.233 0.000 1.897 88 A HA 0.104 4.424 4.320 -0.000 0.000 0.215 88 A C 0.954 178.622 177.584 0.140 0.000 1.181 88 A CA 1.201 53.316 52.037 0.131 0.000 0.620 88 A CB -0.148 18.914 19.000 0.103 0.000 0.821 88 A HN 0.682 nan 8.150 nan 0.000 0.443 89 R N -3.981 116.616 120.500 0.162 0.000 2.892 89 R HA 0.496 4.836 4.340 -0.000 0.000 0.265 89 R C 0.456 176.843 176.300 0.146 0.000 1.025 89 R CA -0.616 55.567 56.100 0.139 0.000 0.982 89 R CB 0.603 30.962 30.300 0.098 0.000 1.185 89 R HN 0.292 nan 8.270 nan 0.000 0.484 90 Y N 1.557 121.882 120.300 0.041 0.000 2.128 90 Y HA -0.286 4.264 4.550 0.000 0.000 0.284 90 Y C 1.800 177.689 175.900 -0.019 0.000 1.154 90 Y CA 2.631 60.754 58.100 0.037 0.000 1.149 90 Y CB 0.056 38.540 38.460 0.040 0.000 0.976 90 Y HN 0.800 nan 8.280 nan 0.000 0.505 91 D N -1.122 119.289 120.400 0.019 0.000 2.218 91 D HA -0.130 4.510 4.640 -0.000 0.000 0.204 91 D C 2.281 178.420 176.300 -0.269 0.000 0.976 91 D CA 1.270 55.205 54.000 -0.110 0.000 0.853 91 D CB -1.287 39.515 40.800 0.004 0.000 0.939 91 D HN 0.458 nan 8.370 nan 0.000 0.481 92 G N 0.857 109.470 108.800 -0.310 0.000 2.440 92 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 92 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 92 G C 1.825 175.960 174.900 -1.276 0.000 1.154 92 G CA 1.673 46.379 45.100 -0.657 0.000 0.767 92 G HN 0.536 nan 8.290 nan 0.000 0.552 93 A N 0.336 122.612 122.820 -0.906 0.000 1.897 93 A HA 0.201 4.521 4.320 -0.000 0.000 0.215 93 A C 2.395 179.678 177.584 -0.502 0.000 1.181 93 A CA 1.003 52.664 52.037 -0.626 0.000 0.620 93 A CB -0.410 18.476 19.000 -0.190 0.000 0.821 93 A HN 0.330 nan 8.150 nan 0.000 0.443 94 L N -0.751 120.159 121.223 -0.521 0.000 2.191 94 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 94 L C 3.000 179.721 176.870 -0.247 0.000 1.103 94 L CA 0.950 55.563 54.840 -0.378 0.000 0.769 94 L CB -0.424 41.435 42.059 -0.333 0.000 0.908 94 L HN 0.495 nan 8.230 nan 0.000 0.438 95 A N -0.227 122.429 122.820 -0.273 0.000 1.898 95 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 95 A C 2.475 180.010 177.584 -0.083 0.000 1.181 95 A CA 1.490 53.425 52.037 -0.170 0.000 0.620 95 A CB -0.536 18.352 19.000 -0.188 0.000 0.819 95 A HN 0.410 nan 8.150 nan 0.000 0.442 96 A N -0.188 122.565 122.820 -0.112 0.000 1.969 96 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 96 A C 2.062 179.728 177.584 0.137 0.000 1.169 96 A CA 1.344 53.490 52.037 0.183 0.000 0.635 96 A CB -0.558 18.541 19.000 0.165 0.000 0.810 96 A HN 0.502 nan 8.150 nan 0.000 0.445 97 I N 0.423 120.961 120.570 -0.053 0.000 2.315 97 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 97 I C 2.559 178.656 176.117 -0.033 0.000 1.117 97 I CA 1.748 62.995 61.300 -0.088 0.000 1.404 97 I CB -0.609 37.262 38.000 -0.216 0.000 1.071 97 I HN 0.455 nan 8.210 nan 0.000 0.419 98 T N -1.008 113.531 114.554 -0.025 0.000 2.977 98 T HA -0.105 4.245 4.350 -0.000 0.000 0.271 98 T C 1.608 176.326 174.700 0.030 0.000 1.105 98 T CA 0.686 62.782 62.100 -0.006 0.000 1.116 98 T CB -0.238 68.620 68.868 -0.016 0.000 0.878 98 T HN 0.209 nan 8.240 nan 0.000 0.509 99 K N 1.331 121.781 120.400 0.084 0.000 2.486 99 K HA 0.123 4.443 4.320 -0.000 0.000 0.194 99 K C 1.192 177.868 176.600 0.126 0.000 1.033 99 K CA 0.109 56.477 56.287 0.135 0.000 1.004 99 K CB -0.481 32.170 32.500 0.251 0.000 0.798 99 K HN 0.365 nan 8.250 nan 0.000 0.495 100 T N 0.566 115.159 114.554 0.065 0.000 2.906 100 T HA -0.083 4.267 4.350 -0.000 0.000 0.320 100 T C 0.375 175.101 174.700 0.044 0.000 1.088 100 T CA 0.388 62.483 62.100 -0.009 0.000 1.120 100 T CB 0.124 68.908 68.868 -0.140 0.000 1.000 100 T HN 0.439 nan 8.240 nan 0.000 0.550 101 H N -0.780 118.286 119.070 -0.007 0.000 3.612 101 H HA -0.129 4.427 4.556 -0.000 0.000 0.212 101 H C 0.560 175.874 175.328 -0.024 0.000 1.041 101 H CA 1.427 57.461 56.048 -0.024 0.000 1.205 101 H CB -1.188 28.563 29.762 -0.019 0.000 1.159 101 H HN 0.474 nan 8.280 nan 0.000 0.323 102 K N 0.812 121.275 120.400 0.104 0.000 2.258 102 K HA 0.401 4.721 4.320 -0.000 0.000 0.264 102 K C -0.240 176.366 176.600 0.009 0.000 1.007 102 K CA -0.200 56.122 56.287 0.059 0.000 0.941 102 K CB 0.854 33.406 32.500 0.086 0.000 0.966 102 K HN 0.004 nan 8.250 nan 0.000 0.480 103 V N 4.476 124.387 119.914 -0.005 0.000 2.348 103 V HA 0.246 4.366 4.120 -0.000 0.000 0.270 103 V C -0.621 175.438 176.094 -0.058 0.000 1.037 103 V CA -0.932 61.342 62.300 -0.045 0.000 0.872 103 V CB 1.038 32.839 31.823 -0.036 0.000 1.002 103 V HN 0.464 nan 8.190 nan 0.000 0.464 104 V N 5.466 125.285 119.914 -0.158 0.000 2.350 104 V HA 0.756 4.876 4.120 -0.000 0.000 0.276 104 V C 1.206 177.187 176.094 -0.189 0.000 1.028 104 V CA 0.664 62.823 62.300 -0.236 0.000 0.860 104 V CB 0.229 31.690 31.823 -0.603 0.000 0.990 104 V HN 1.160 nan 8.190 nan 0.000 0.453 105 G N 5.002 113.760 108.800 -0.070 0.000 2.602 105 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.310 105 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.310 105 G C 0.535 175.413 174.900 -0.038 0.000 1.183 105 G CA 0.830 45.916 45.100 -0.023 0.000 0.979 105 G HN 0.644 nan 8.290 nan 0.000 0.545 106 Q N 1.106 120.880 119.800 -0.045 0.000 2.198 106 Q HA 0.231 4.571 4.340 -0.000 0.000 0.209 106 Q C -0.260 175.700 176.000 -0.066 0.000 0.848 106 Q CA -0.109 55.669 55.803 -0.042 0.000 0.974 106 Q CB 0.442 29.166 28.738 -0.022 0.000 1.115 106 Q HN 0.436 nan 8.270 nan 0.000 0.494 107 N N 1.262 119.901 118.700 -0.101 0.000 2.321 107 N HA 0.142 4.882 4.740 -0.000 0.000 0.299 107 N C -1.141 174.287 175.510 -0.135 0.000 1.048 107 N CA -0.370 52.603 53.050 -0.127 0.000 0.836 107 N CB 1.511 39.902 38.487 -0.160 0.000 1.269 107 N HN 0.046 nan 8.380 nan 0.000 0.486 108 E N 2.028 122.154 120.200 -0.123 0.000 2.194 108 E HA 0.245 4.595 4.350 -0.000 0.000 0.284 108 E C -0.423 176.117 176.600 -0.100 0.000 1.035 108 E CA -0.447 55.896 56.400 -0.095 0.000 0.836 108 E CB 0.540 30.184 29.700 -0.093 0.000 1.070 108 E HN 0.583 nan 8.360 nan 0.000 0.401 109 I N 1.154 121.681 120.570 -0.071 0.000 2.577 109 I HA 0.506 4.676 4.170 -0.000 0.000 0.305 109 I C -0.736 175.376 176.117 -0.007 0.000 0.986 109 I CA -0.943 60.306 61.300 -0.086 0.000 1.189 109 I CB 1.254 39.181 38.000 -0.121 0.000 1.355 109 I HN 0.290 nan 8.210 nan 0.000 0.476 110 I N 5.053 125.595 120.570 -0.046 0.000 2.436 110 I HA 0.431 4.601 4.170 -0.000 0.000 0.289 110 I C -0.686 175.415 176.117 -0.027 0.000 1.010 110 I CA -0.460 60.805 61.300 -0.057 0.000 1.098 110 I CB 1.966 39.930 38.000 -0.059 0.000 1.266 110 I HN 0.361 nan 8.210 nan 0.000 0.434 111 V N 5.530 125.422 119.914 -0.038 0.000 2.409 111 V HA 0.733 4.853 4.120 -0.000 0.000 0.291 111 V C -0.145 175.909 176.094 -0.065 0.000 1.020 111 V CA -0.426 61.864 62.300 -0.017 0.000 0.848 111 V CB 1.495 33.341 31.823 0.038 0.000 0.990 111 V HN 0.833 nan 8.190 nan 0.000 0.430 112 S N 2.976 118.646 115.700 -0.049 0.000 2.667 112 S HA 0.582 5.052 4.470 -0.000 0.000 0.292 112 S C -0.618 173.944 174.600 -0.063 0.000 1.126 112 S CA -0.959 57.202 58.200 -0.065 0.000 0.881 112 S CB 1.463 64.668 63.200 0.009 0.000 1.132 112 S HN 0.669 nan 8.310 nan 0.000 0.492 113 H N 0.717 119.801 119.070 0.022 0.000 2.964 113 H HA 0.142 4.698 4.556 0.000 0.000 0.328 113 H C -0.360 174.995 175.328 0.044 0.000 1.030 113 H CA -0.012 56.059 56.048 0.038 0.000 1.445 113 H CB 0.490 30.285 29.762 0.055 0.000 1.449 113 H HN 0.436 nan 8.280 nan 0.000 0.581 114 L N 4.292 125.610 121.223 0.159 0.000 2.363 114 L HA 0.100 4.440 4.340 -0.000 0.000 0.286 114 L C 0.425 177.361 176.870 0.111 0.000 1.106 114 L CA 0.308 55.213 54.840 0.109 0.000 0.859 114 L CB 0.210 42.316 42.059 0.078 0.000 1.223 114 L HN 0.593 nan 8.230 nan 0.000 0.446 115 T N 2.561 117.173 114.554 0.097 0.000 2.861 115 T HA 0.393 4.743 4.350 -0.000 0.000 0.287 115 T C 0.161 174.896 174.700 0.059 0.000 1.003 115 T CA -0.267 61.880 62.100 0.078 0.000 0.977 115 T CB 0.850 69.760 68.868 0.070 0.000 0.996 115 T HN 0.698 nan 8.240 nan 0.000 0.448 116 E N 1.795 122.028 120.200 0.055 0.000 2.586 116 E HA -0.180 4.170 4.350 -0.000 0.000 0.259 116 E C -0.171 176.455 176.600 0.042 0.000 1.107 116 E CA 0.544 56.972 56.400 0.048 0.000 0.754 116 E CB -1.805 27.918 29.700 0.038 0.000 1.335 116 E HN 0.644 nan 8.360 nan 0.000 0.411 117 C N 0.278 119.606 119.300 0.047 0.000 2.742 117 C HA 0.200 4.660 4.460 -0.000 0.000 0.283 117 C C 0.471 175.490 174.990 0.050 0.000 1.451 117 C CA -0.249 58.790 59.018 0.035 0.000 1.785 117 C CB -0.277 27.475 27.740 0.020 0.000 2.664 117 C HN 0.227 nan 8.230 nan 0.000 0.544 118 T N 2.805 117.405 114.554 0.077 0.000 2.792 118 T HA 0.664 5.014 4.350 -0.000 0.000 0.280 118 T C -0.408 174.367 174.700 0.125 0.000 0.990 118 T CA -0.150 62.031 62.100 0.136 0.000 0.960 118 T CB 1.118 70.100 68.868 0.191 0.000 0.939 118 T HN 0.346 nan 8.240 nan 0.000 0.439 119 L N 0.640 121.920 121.223 0.095 0.000 2.301 119 L HA 0.917 5.257 4.340 -0.000 0.000 0.264 119 L C -0.347 176.485 176.870 -0.063 0.000 1.016 119 L CA -1.246 53.557 54.840 -0.062 0.000 0.821 119 L CB 1.464 43.435 42.059 -0.146 0.000 1.346 119 L HN 0.677 nan 8.230 nan 0.000 0.429 123 N N 0.492 118.885 118.700 -0.511 0.000 2.735 123 N HA -0.131 4.609 4.740 -0.000 0.000 0.248 123 N C -0.400 174.858 175.510 -0.419 0.000 1.083 123 N CA 1.333 54.147 53.050 -0.394 0.000 0.703 123 N CB -1.695 36.744 38.487 -0.080 0.000 1.005 123 N HN 0.534 nan 8.380 nan 0.000 0.550 124 F N -1.625 118.175 119.950 -0.249 0.000 2.368 124 F HA 0.745 5.272 4.527 0.000 0.000 0.315 124 F C -1.644 173.773 175.800 -0.638 0.000 1.145 124 F CA -2.770 54.972 58.000 -0.429 0.000 1.095 124 F CB -0.634 38.118 39.000 -0.413 0.000 1.286 124 F HN -0.116 nan 8.300 nan 0.000 0.530 125 P HA 0.121 nan 4.420 nan 0.000 0.267 125 P C -2.139 175.110 177.300 -0.084 0.000 1.200 125 P CA -0.822 62.065 63.100 -0.356 0.000 0.772 125 P CB 0.204 31.876 31.700 -0.047 0.000 0.855 126 P HA -0.203 nan 4.420 nan 0.000 0.217 126 P C 1.316 178.680 177.300 0.107 0.000 1.148 126 P CA 1.689 64.796 63.100 0.012 0.000 0.828 126 P CB -0.335 31.365 31.700 -0.001 0.000 0.783 127 S N -3.317 112.461 115.700 0.130 0.000 2.507 127 S HA -0.144 4.326 4.470 -0.000 0.000 0.235 127 S C 0.706 175.416 174.600 0.183 0.000 0.988 127 S CA 0.197 58.481 58.200 0.140 0.000 0.944 127 S CB -1.340 61.942 63.200 0.137 0.000 0.762 127 S HN 0.018 nan 8.310 nan 0.000 0.526 128 Y N 4.178 124.492 120.300 0.024 0.000 2.650 128 Y HA 0.264 4.814 4.550 0.000 0.000 0.331 128 Y C 1.425 177.261 175.900 -0.107 0.000 1.165 128 Y CA -0.353 57.716 58.100 -0.051 0.000 1.473 128 Y CB 0.052 38.455 38.460 -0.095 0.000 1.224 128 Y HN 0.352 nan 8.280 nan 0.000 0.533 129 T N -0.264 114.168 114.554 -0.205 0.000 2.884 129 T HA 0.185 4.535 4.350 -0.000 0.000 0.277 129 T C 1.133 175.689 174.700 -0.241 0.000 0.976 129 T CA -0.617 61.377 62.100 -0.177 0.000 0.956 129 T CB 1.128 69.906 68.868 -0.151 0.000 1.113 129 T HN 0.718 nan 8.240 nan 0.000 0.554 130 Q N -0.273 119.425 119.800 -0.170 0.000 2.077 130 Q HA -0.218 4.122 4.340 -0.000 0.000 0.206 130 Q C 2.477 178.370 176.000 -0.178 0.000 0.989 130 Q CA 1.925 57.634 55.803 -0.157 0.000 0.853 130 Q CB -0.161 28.515 28.738 -0.104 0.000 0.907 130 Q HN 0.733 nan 8.270 nan 0.000 0.418 131 R N 0.284 120.680 120.500 -0.173 0.000 2.096 131 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 131 R C 1.589 177.745 176.300 -0.240 0.000 1.127 131 R CA 2.067 58.066 56.100 -0.168 0.000 0.968 131 R CB -0.143 30.074 30.300 -0.138 0.000 0.861 131 R HN 0.381 nan 8.270 nan 0.000 0.440 132 N N -0.038 118.429 118.700 -0.388 0.000 2.084 132 N HA -0.151 4.589 4.740 -0.000 0.000 0.190 132 N C 1.500 176.736 175.510 -0.456 0.000 1.030 132 N CA 1.437 54.097 53.050 -0.649 0.000 0.849 132 N CB -0.085 37.547 38.487 -1.426 0.000 1.012 132 N HN 0.139 nan 8.380 nan 0.000 0.423 133 I N 1.302 121.672 120.570 -0.332 0.000 2.163 133 I HA -0.262 3.908 4.170 -0.000 0.000 0.243 133 I C 2.403 178.462 176.117 -0.097 0.000 1.085 133 I CA 1.346 62.558 61.300 -0.147 0.000 1.347 133 I CB -1.127 36.772 38.000 -0.169 0.000 1.044 133 I HN 0.219 nan 8.210 nan 0.000 0.408 134 R N 0.808 121.240 120.500 -0.113 0.000 2.120 134 R HA -0.187 4.153 4.340 -0.000 0.000 0.234 134 R C 1.854 178.117 176.300 -0.061 0.000 1.123 134 R CA 1.629 57.684 56.100 -0.075 0.000 0.975 134 R CB -0.047 30.209 30.300 -0.074 0.000 0.866 134 R HN 0.350 nan 8.270 nan 0.000 0.446 135 D N 0.671 121.021 120.400 -0.083 0.000 2.117 135 D HA -0.178 4.462 4.640 -0.000 0.000 0.197 135 D C 1.967 178.254 176.300 -0.022 0.000 0.987 135 D CA 0.918 54.883 54.000 -0.058 0.000 0.829 135 D CB -0.224 40.526 40.800 -0.083 0.000 0.961 135 D HN 0.242 nan 8.370 nan 0.000 0.460 136 L N -0.006 121.213 121.223 -0.007 0.000 1.990 136 L HA -0.231 4.109 4.340 -0.000 0.000 0.213 136 L C 2.284 179.159 176.870 0.008 0.000 1.072 136 L CA 0.860 55.716 54.840 0.027 0.000 0.755 136 L CB -0.222 41.878 42.059 0.067 0.000 0.889 136 L HN 0.072 nan 8.230 nan 0.000 0.432 137 L N -0.942 120.278 121.223 -0.004 0.000 2.217 137 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 137 L C 2.470 179.347 176.870 0.011 0.000 1.107 137 L CA 1.434 56.275 54.840 0.000 0.000 0.783 137 L CB -0.794 41.260 42.059 -0.008 0.000 0.919 137 L HN 0.312 nan 8.230 nan 0.000 0.442 138 Q N -0.437 119.364 119.800 0.001 0.000 2.167 138 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 138 Q C 1.329 177.339 176.000 0.017 0.000 0.970 138 Q CA 1.175 56.982 55.803 0.006 0.000 0.855 138 Q CB 0.125 28.859 28.738 -0.007 0.000 0.911 138 Q HN 0.492 nan 8.270 nan 0.000 0.438 139 D N 0.610 121.019 120.400 0.015 0.000 2.221 139 D HA -0.154 4.486 4.640 -0.000 0.000 0.204 139 D C 1.557 177.877 176.300 0.033 0.000 0.982 139 D CA 1.175 55.187 54.000 0.020 0.000 0.857 139 D CB -0.032 40.778 40.800 0.018 0.000 0.934 139 D HN 0.556 nan 8.370 nan 0.000 0.475 140 I N -3.469 117.127 120.570 0.044 0.000 3.927 140 I HA 0.224 4.394 4.170 -0.000 0.000 0.332 140 I C -0.504 175.711 176.117 0.164 0.000 1.485 140 I CA -0.380 60.975 61.300 0.092 0.000 1.131 140 I CB 0.065 38.080 38.000 0.024 0.000 1.092 140 I HN -0.316 nan 8.210 nan 0.000 0.410 141 N N 1.645 120.401 118.700 0.094 0.000 2.727 141 N HA -0.117 4.623 4.740 -0.000 0.000 0.251 141 N C -0.857 174.700 175.510 0.078 0.000 1.040 141 N CA 0.625 53.720 53.050 0.074 0.000 0.712 141 N CB -1.070 37.455 38.487 0.064 0.000 0.912 141 N HN 0.351 nan 8.380 nan 0.000 0.545 142 V N 0.534 120.488 119.914 0.066 0.000 2.531 142 V HA 0.346 4.466 4.120 -0.000 0.000 0.301 142 V C 0.641 176.735 176.094 -0.000 0.000 1.034 142 V CA -0.910 61.418 62.300 0.046 0.000 0.865 142 V CB 2.347 34.216 31.823 0.077 0.000 0.995 142 V HN -0.006 nan 8.190 nan 0.000 0.424 143 V N 4.193 124.086 119.914 -0.036 0.000 2.521 143 V HA 0.388 4.508 4.120 -0.000 0.000 0.286 143 V C 0.864 176.907 176.094 -0.085 0.000 1.034 143 V CA 0.005 62.265 62.300 -0.067 0.000 1.045 143 V CB 1.280 33.023 31.823 -0.134 0.000 0.974 143 V HN 1.002 nan 8.190 nan 0.000 0.480 144 A N 5.270 128.057 122.820 -0.055 0.000 2.279 144 A HA 0.474 4.794 4.320 -0.000 0.000 0.306 144 A C 0.704 178.257 177.584 -0.052 0.000 1.300 144 A CA -0.401 51.606 52.037 -0.050 0.000 0.925 144 A CB 0.383 19.362 19.000 -0.034 0.000 1.152 144 A HN 0.841 nan 8.150 nan 0.000 0.544 145 L N 3.157 124.337 121.223 -0.072 0.000 2.056 145 L HA 0.078 4.418 4.340 -0.000 0.000 0.207 145 L C 1.030 177.891 176.870 -0.016 0.000 1.078 145 L CA 2.453 57.259 54.840 -0.057 0.000 0.749 145 L CB -0.159 41.849 42.059 -0.085 0.000 0.901 145 L HN 0.879 nan 8.230 nan 0.000 0.433 146 S N -1.697 113.996 115.700 -0.011 0.000 2.543 146 S HA 0.580 5.050 4.470 -0.000 0.000 0.274 146 S C -1.074 173.531 174.600 0.009 0.000 1.149 146 S CA -0.837 57.359 58.200 -0.005 0.000 0.866 146 S CB 0.789 63.986 63.200 -0.005 0.000 1.111 146 S HN 0.026 nan 8.310 nan 0.000 0.457 147 I N 2.750 123.319 120.570 -0.002 0.000 2.478 147 I HA 0.551 4.721 4.170 -0.000 0.000 0.287 147 I C -0.313 175.813 176.117 0.014 0.000 1.042 147 I CA -0.632 60.675 61.300 0.013 0.000 1.067 147 I CB 2.200 40.186 38.000 -0.024 0.000 1.233 147 I HN 0.818 nan 8.210 nan 0.000 0.431 148 R N 7.658 128.200 120.500 0.070 0.000 2.388 148 R HA 0.672 5.012 4.340 -0.000 0.000 0.314 148 R C -2.074 174.280 176.300 0.090 0.000 0.959 148 R CA -0.590 55.547 56.100 0.060 0.000 0.851 148 R CB 1.534 31.868 30.300 0.057 0.000 1.168 148 R HN 0.695 nan 8.270 nan 0.000 0.472 149 L N 6.105 127.346 121.223 0.030 0.000 2.401 149 L HA 0.454 4.794 4.340 -0.000 0.000 0.263 149 L C -1.704 175.159 176.870 -0.012 0.000 1.004 149 L CA -1.946 52.907 54.840 0.022 0.000 0.881 149 L CB 1.565 43.617 42.059 -0.012 0.000 1.219 149 L HN 0.799 nan 8.230 nan 0.000 0.441 159 R N 1.743 122.122 120.500 -0.201 0.000 2.623 159 R HA 0.308 4.648 4.340 -0.000 0.000 0.271 159 R C -0.683 175.529 176.300 -0.147 0.000 1.043 159 R CA 0.222 56.187 56.100 -0.225 0.000 1.083 159 R CB 0.145 30.391 30.300 -0.089 0.000 0.974 159 R HN 0.316 nan 8.270 nan 0.000 0.436 160 F N -0.989 118.968 119.950 0.012 0.000 2.588 160 F HA 0.811 5.338 4.527 -0.000 0.000 0.314 160 F C -0.983 174.974 175.800 0.262 0.000 1.069 160 F CA -1.513 56.542 58.000 0.093 0.000 0.931 160 F CB 1.563 40.538 39.000 -0.040 0.000 1.260 160 F HN 0.722 nan 8.300 nan 0.000 0.465 161 A N 1.455 124.604 122.820 0.548 0.000 2.340 161 A HA 0.740 5.060 4.320 -0.000 0.000 0.331 161 A C -2.124 175.599 177.584 0.231 0.000 1.140 161 A CA -0.674 51.569 52.037 0.344 0.000 0.801 161 A CB 0.679 19.807 19.000 0.214 0.000 1.234 161 A HN 0.765 nan 8.150 nan 0.000 0.469 162 Y N 1.058 121.528 120.300 0.283 0.000 2.331 162 Y HA 0.589 5.139 4.550 -0.000 0.000 0.338 162 Y C -0.059 175.923 175.900 0.137 0.000 0.992 162 Y CA -0.060 58.184 58.100 0.241 0.000 1.121 162 Y CB 1.604 40.197 38.460 0.221 0.000 1.184 162 Y HN 0.484 nan 8.280 nan 0.000 0.469 163 I N 3.989 124.701 120.570 0.237 0.000 2.498 163 I HA 0.302 4.472 4.170 -0.000 0.000 0.290 163 I C -1.054 175.133 176.117 0.116 0.000 1.032 163 I CA -0.858 60.519 61.300 0.127 0.000 1.073 163 I CB 1.736 39.771 38.000 0.059 0.000 1.251 163 I HN 0.456 nan 8.210 nan 0.000 0.426 164 D N 5.190 125.636 120.400 0.077 0.000 2.163 164 D HA 0.584 5.224 4.640 -0.000 0.000 0.248 164 D C -0.256 176.040 176.300 -0.006 0.000 1.035 164 D CA -0.105 53.923 54.000 0.046 0.000 0.872 164 D CB 2.370 43.197 40.800 0.044 0.000 1.183 164 D HN 0.293 nan 8.370 nan 0.000 0.445 165 V N -1.238 118.659 119.914 -0.027 0.000 3.145 165 V HA 0.635 4.755 4.120 -0.000 0.000 0.311 165 V C 1.115 177.128 176.094 -0.134 0.000 1.238 165 V CA -0.619 61.630 62.300 -0.084 0.000 1.066 165 V CB 1.084 32.873 31.823 -0.056 0.000 1.144 165 V HN 0.605 nan 8.190 nan 0.000 0.465 166 T N -1.892 112.524 114.554 -0.231 0.000 3.107 166 T HA 0.363 4.713 4.350 -0.000 0.000 0.249 166 T C 0.505 175.129 174.700 -0.127 0.000 1.096 166 T CA 0.562 62.472 62.100 -0.316 0.000 1.012 166 T CB -0.704 67.660 68.868 -0.839 0.000 0.977 166 T HN 1.723 nan 8.240 nan 0.000 0.527 167 S N -0.675 114.986 115.700 -0.065 0.000 2.537 167 S HA 0.437 4.907 4.470 -0.000 0.000 0.271 167 S C 0.287 174.888 174.600 0.003 0.000 1.148 167 S CA -1.131 57.062 58.200 -0.010 0.000 0.868 167 S CB 1.903 65.106 63.200 0.005 0.000 1.115 167 S HN 0.083 nan 8.310 nan 0.000 0.461 168 K N 0.912 121.322 120.400 0.017 0.000 2.074 168 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 168 K C 1.785 178.399 176.600 0.022 0.000 1.048 168 K CA 2.029 58.328 56.287 0.021 0.000 0.926 168 K CB -0.249 32.266 32.500 0.025 0.000 0.713 168 K HN 0.734 nan 8.250 nan 0.000 0.444 169 E N 1.635 121.848 120.200 0.022 0.000 2.072 169 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 169 E C 1.460 178.096 176.600 0.058 0.000 0.985 169 E CA 1.547 57.965 56.400 0.030 0.000 0.801 169 E CB -0.164 29.541 29.700 0.008 0.000 0.750 169 E HN 0.127 nan 8.360 nan 0.000 0.452 170 D N 0.033 120.457 120.400 0.041 0.000 2.133 170 D HA -0.199 4.441 4.640 -0.000 0.000 0.195 170 D C 1.772 178.115 176.300 0.072 0.000 0.997 170 D CA 1.799 55.842 54.000 0.071 0.000 0.840 170 D CB -0.581 40.230 40.800 0.019 0.000 0.947 170 D HN 0.337 nan 8.370 nan 0.000 0.452 171 A N 0.792 123.630 122.820 0.030 0.000 1.883 171 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 171 A C 2.208 179.792 177.584 0.001 0.000 1.186 171 A CA 1.682 53.723 52.037 0.006 0.000 0.624 171 A CB -0.456 18.544 19.000 0.000 0.000 0.822 171 A HN 0.174 nan 8.150 nan 0.000 0.444 172 R N -2.457 118.059 120.500 0.026 0.000 2.075 172 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 172 R C 2.225 178.553 176.300 0.047 0.000 1.126 172 R CA 1.523 57.634 56.100 0.020 0.000 0.963 172 R CB -0.555 29.763 30.300 0.030 0.000 0.858 172 R HN 0.672 nan 8.270 nan 0.000 0.435 173 Y N 1.083 121.363 120.300 -0.033 0.000 2.181 173 Y HA -0.314 4.236 4.550 -0.000 0.000 0.288 173 Y C 2.466 178.346 175.900 -0.035 0.000 1.146 173 Y CA 1.064 59.147 58.100 -0.028 0.000 1.164 173 Y CB -0.736 37.713 38.460 -0.019 0.000 0.982 173 Y HN 0.100 nan 8.280 nan 0.000 0.515 174 C N -0.846 118.436 119.300 -0.029 0.000 2.393 174 C HA -0.203 4.257 4.460 -0.000 0.000 0.276 174 C C 2.780 177.668 174.990 -0.169 0.000 1.215 174 C CA 1.686 60.632 59.018 -0.119 0.000 1.743 174 C CB -1.378 26.338 27.740 -0.040 0.000 2.044 174 C HN 0.493 nan 8.230 nan 0.000 0.464 175 V N 0.763 120.593 119.914 -0.139 0.000 2.307 175 V HA -0.156 3.964 4.120 -0.000 0.000 0.245 175 V C 2.608 178.609 176.094 -0.156 0.000 1.045 175 V CA 2.067 64.271 62.300 -0.161 0.000 1.024 175 V CB -0.736 30.985 31.823 -0.171 0.000 0.651 175 V HN 0.533 nan 8.190 nan 0.000 0.449 176 E N 0.109 120.222 120.200 -0.145 0.000 2.097 176 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 176 E C 2.253 178.745 176.600 -0.180 0.000 1.000 176 E CA 1.222 57.542 56.400 -0.134 0.000 0.804 176 E CB -0.188 29.453 29.700 -0.098 0.000 0.740 176 E HN 0.475 nan 8.360 nan 0.000 0.454 177 K N -0.043 120.182 120.400 -0.292 0.000 2.243 177 K HA 0.071 4.391 4.320 -0.000 0.000 0.201 177 K C 2.158 178.646 176.600 -0.187 0.000 1.051 177 K CA 0.301 56.403 56.287 -0.308 0.000 0.970 177 K CB 0.297 32.463 32.500 -0.557 0.000 0.755 177 K HN 0.155 nan 8.250 nan 0.000 0.465 178 L N -0.190 120.938 121.223 -0.159 0.000 2.537 178 L HA 0.093 4.433 4.340 -0.000 0.000 0.224 178 L C 0.618 177.443 176.870 -0.076 0.000 1.065 178 L CA -0.278 54.502 54.840 -0.100 0.000 0.860 178 L CB -0.058 41.951 42.059 -0.084 0.000 1.086 178 L HN -0.017 nan 8.230 nan 0.000 0.482 179 N N 0.873 119.516 118.700 -0.095 0.000 2.411 179 N HA 0.168 4.908 4.740 -0.000 0.000 0.261 179 N C 1.017 176.496 175.510 -0.052 0.000 1.248 179 N CA 1.444 54.446 53.050 -0.080 0.000 0.885 179 N CB 0.668 39.094 38.487 -0.101 0.000 1.062 179 N HN 0.331 nan 8.380 nan 0.000 0.471 180 G N 2.127 110.909 108.800 -0.031 0.000 2.176 180 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.253 180 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.253 180 G C -0.021 174.872 174.900 -0.012 0.000 0.979 180 G CA 0.270 45.359 45.100 -0.018 0.000 0.641 180 G HN 0.680 nan 8.290 nan 0.000 0.530 181 L N 1.426 122.641 121.223 -0.013 0.000 2.418 181 L HA 0.557 4.897 4.340 -0.000 0.000 0.274 181 L C 0.570 177.444 176.870 0.008 0.000 1.135 181 L CA -0.195 54.641 54.840 -0.006 0.000 0.870 181 L CB 0.296 42.349 42.059 -0.010 0.000 1.154 181 L HN 0.165 nan 8.230 nan 0.000 0.462 182 K N 7.209 127.614 120.400 0.009 0.000 2.316 182 K HA 0.417 4.737 4.320 -0.000 0.000 0.289 182 K C -0.950 175.664 176.600 0.023 0.000 1.070 182 K CA 0.067 56.364 56.287 0.017 0.000 0.928 182 K CB 0.576 33.080 32.500 0.006 0.000 1.039 182 K HN 0.583 nan 8.250 nan 0.000 0.480 183 I N 2.542 123.134 120.570 0.036 0.000 2.410 183 I HA 0.075 4.245 4.170 -0.000 0.000 0.286 183 I C 0.009 176.173 176.117 0.078 0.000 1.009 183 I CA -0.496 60.823 61.300 0.032 0.000 1.111 183 I CB 1.526 39.500 38.000 -0.043 0.000 1.262 183 I HN 0.691 nan 8.210 nan 0.000 0.443 184 E N 4.388 124.628 120.200 0.068 0.000 2.403 184 E HA -0.298 4.052 4.350 -0.000 0.000 0.241 184 E C 1.165 177.772 176.600 0.012 0.000 1.201 184 E CA 0.687 57.129 56.400 0.071 0.000 0.721 184 E CB -1.101 28.678 29.700 0.132 0.000 1.245 184 E HN 1.222 nan 8.360 nan 0.000 0.392 185 G N -1.277 107.506 108.800 -0.027 0.000 2.217 185 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.246 185 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.246 185 G C -0.113 174.682 174.900 -0.175 0.000 0.990 185 G CA 0.326 45.350 45.100 -0.126 0.000 0.627 185 G HN 0.308 nan 8.290 nan 0.000 0.522 186 Y N 2.085 122.360 120.300 -0.041 0.000 2.327 186 Y HA 0.532 5.082 4.550 -0.000 0.000 0.336 186 Y C 1.044 176.916 175.900 -0.046 0.000 1.035 186 Y CA 0.084 58.153 58.100 -0.050 0.000 1.165 186 Y CB 1.331 39.748 38.460 -0.073 0.000 1.181 186 Y HN 0.018 nan 8.280 nan 0.000 0.494 187 T N 5.837 120.452 114.554 0.102 0.000 2.737 187 T HA 0.189 4.539 4.350 -0.000 0.000 0.296 187 T C -0.135 174.599 174.700 0.056 0.000 0.922 187 T CA -0.510 61.623 62.100 0.054 0.000 1.079 187 T CB 0.121 69.004 68.868 0.026 0.000 0.892 187 T HN 0.376 nan 8.240 nan 0.000 0.514 188 L N 5.603 126.848 121.223 0.038 0.000 2.461 188 L HA 0.366 4.706 4.340 -0.000 0.000 0.272 188 L C -0.610 176.276 176.870 0.026 0.000 1.197 188 L CA 0.318 55.178 54.840 0.034 0.000 0.836 188 L CB 0.533 42.613 42.059 0.034 0.000 1.105 188 L HN 0.408 nan 8.230 nan 0.000 0.477 189 V N 3.858 123.799 119.914 0.045 0.000 2.483 189 V HA 0.625 4.745 4.120 -0.000 0.000 0.297 189 V C -0.251 175.832 176.094 -0.018 0.000 1.027 189 V CA -0.456 61.869 62.300 0.041 0.000 0.855 189 V CB 1.626 33.529 31.823 0.133 0.000 0.995 189 V HN 0.956 nan 8.190 nan 0.000 0.424 190 T N 3.447 117.875 114.554 -0.210 0.000 2.906 190 T HA 0.784 5.134 4.350 -0.000 0.000 0.295 190 T C -0.937 173.330 174.700 -0.722 0.000 1.075 190 T CA -1.050 60.767 62.100 -0.472 0.000 1.005 190 T CB 2.622 71.318 68.868 -0.285 0.000 1.136 190 T HN 0.458 nan 8.240 nan 0.000 0.498 191 K N 0.909 120.637 120.400 -1.120 0.000 2.562 191 K HA 0.427 4.747 4.320 -0.000 0.000 0.267 191 K C -1.107 175.042 176.600 -0.752 0.000 0.938 191 K CA -0.674 55.093 56.287 -0.865 0.000 0.840 191 K CB 2.680 34.659 32.500 -0.869 0.000 1.390 191 K HN 0.464 nan 8.250 nan 0.000 0.428 192 V N 1.498 121.195 119.914 -0.362 0.000 2.740 192 V HA 0.028 4.148 4.120 -0.000 0.000 0.303 192 V C 1.017 177.048 176.094 -0.105 0.000 1.054 192 V CA 0.098 62.282 62.300 -0.194 0.000 1.106 192 V CB 1.417 33.187 31.823 -0.088 0.000 0.957 192 V HN 0.794 nan 8.190 nan 0.000 0.486 193 S N 3.452 119.178 115.700 0.043 0.000 2.572 193 S HA 0.091 4.561 4.470 -0.000 0.000 0.279 193 S C 0.026 174.726 174.600 0.166 0.000 1.341 193 S CA -0.403 57.943 58.200 0.244 0.000 1.043 193 S CB 0.090 63.512 63.200 0.370 0.000 0.887 193 S HN 0.817 nan 8.310 nan 0.000 0.516 194 N N 4.239 123.054 118.700 0.191 0.000 2.518 194 N HA 0.473 5.213 4.740 -0.000 0.000 0.254 194 N C -2.685 172.888 175.510 0.104 0.000 0.979 194 N CA -1.934 51.189 53.050 0.122 0.000 0.930 194 N CB 1.264 39.819 38.487 0.112 0.000 1.152 194 N HN 0.405 nan 8.380 nan 0.000 0.505 195 P HA 0.162 nan 4.420 nan 0.000 0.274 195 P C 0.467 177.797 177.300 0.050 0.000 1.231 195 P CA -0.433 62.706 63.100 0.065 0.000 0.790 195 P CB 0.979 32.711 31.700 0.054 0.000 0.951 207 L N 1.527 122.750 121.223 0.001 0.000 2.217 207 L HA 0.246 4.586 4.340 -0.000 0.000 0.211 207 L C 1.160 178.040 176.870 0.016 0.000 1.107 207 L CA 0.985 55.828 54.840 0.004 0.000 0.783 207 L CB -0.495 41.553 42.059 -0.019 0.000 0.919 207 L HN 0.491 nan 8.230 nan 0.000 0.442 208 E N 0.454 120.661 120.200 0.013 0.000 2.694 208 E HA -0.040 4.310 4.350 -0.000 0.000 0.250 208 E C 1.091 177.710 176.600 0.031 0.000 0.963 208 E CA 0.704 57.115 56.400 0.019 0.000 0.949 208 E CB 0.121 29.829 29.700 0.014 0.000 0.911 208 E HN 0.413 nan 8.360 nan 0.000 0.500 209 G N 4.511 113.333 108.800 0.038 0.000 2.184 209 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.264 209 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.264 209 G C 0.815 175.748 174.900 0.056 0.000 0.975 209 G CA 0.570 45.697 45.100 0.044 0.000 0.642 209 G HN 0.659 nan 8.290 nan 0.000 0.536 210 R N -0.184 120.359 120.500 0.072 0.000 2.469 210 R HA 0.230 4.570 4.340 -0.000 0.000 0.250 210 R C 0.604 176.999 176.300 0.158 0.000 0.909 210 R CA 0.102 56.272 56.100 0.116 0.000 1.050 210 R CB 0.859 31.221 30.300 0.102 0.000 1.256 210 R HN 0.495 nan 8.270 nan 0.000 0.550 211 E N 2.223 122.487 120.200 0.106 0.000 2.156 211 E HA 0.286 4.636 4.350 -0.000 0.000 0.279 211 E C -0.506 176.169 176.600 0.125 0.000 0.965 211 E CA -0.513 55.950 56.400 0.106 0.000 0.789 211 E CB 0.994 30.729 29.700 0.059 0.000 1.098 211 E HN 0.119 nan 8.360 nan 0.000 0.397 215 R N 2.539 122.986 120.500 -0.089 0.000 2.939 215 R HA 0.556 4.896 4.340 -0.000 0.000 0.254 215 R C 0.361 176.639 176.300 -0.036 0.000 1.123 215 R CA -1.212 54.841 56.100 -0.078 0.000 1.020 215 R CB 1.276 31.538 30.300 -0.062 0.000 1.206 215 R HN 0.712 nan 8.270 nan 0.000 0.491 216 N N -0.069 118.613 118.700 -0.029 0.000 2.741 216 N HA -0.176 4.564 4.740 -0.000 0.000 0.250 216 N C -1.216 174.286 175.510 -0.014 0.000 1.115 216 N CA 0.308 53.351 53.050 -0.012 0.000 0.724 216 N CB -0.896 37.590 38.487 -0.001 0.000 1.090 216 N HN 0.388 nan 8.380 nan 0.000 0.558 217 L N 0.366 121.574 121.223 -0.025 0.000 2.436 217 L HA 0.330 4.670 4.340 -0.000 0.000 0.265 217 L C 1.079 177.931 176.870 -0.029 0.000 1.168 217 L CA -0.149 54.677 54.840 -0.022 0.000 0.815 217 L CB 1.026 43.067 42.059 -0.030 0.000 1.109 217 L HN 0.339 nan 8.230 nan 0.000 0.462 218 S N -0.307 115.376 115.700 -0.029 0.000 2.713 218 S HA 0.250 4.720 4.470 -0.000 0.000 0.283 218 S C 0.889 175.466 174.600 -0.038 0.000 1.161 218 S CA -0.648 57.527 58.200 -0.043 0.000 0.999 218 S CB 1.589 64.762 63.200 -0.045 0.000 1.039 218 S HN 0.613 nan 8.310 nan 0.000 0.548 219 T N 0.993 115.519 114.554 -0.047 0.000 2.653 219 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 219 T C 1.651 176.335 174.700 -0.027 0.000 1.035 219 T CA 2.124 64.202 62.100 -0.036 0.000 1.154 219 T CB -0.649 68.194 68.868 -0.042 0.000 0.862 219 T HN 0.851 nan 8.240 nan 0.000 0.441 220 E N 0.439 120.623 120.200 -0.028 0.000 2.118 220 E HA -0.108 4.242 4.350 -0.000 0.000 0.195 220 E C 1.753 178.347 176.600 -0.010 0.000 0.992 220 E CA 0.897 57.286 56.400 -0.018 0.000 0.804 220 E CB -0.162 29.526 29.700 -0.020 0.000 0.741 220 E HN 0.470 nan 8.360 nan 0.000 0.458 221 L N 0.917 122.135 121.223 -0.009 0.000 2.591 221 L HA 0.055 4.395 4.340 -0.000 0.000 0.228 221 L C 1.025 177.897 176.870 0.004 0.000 1.133 221 L CA -0.296 54.546 54.840 0.004 0.000 0.880 221 L CB 0.169 42.234 42.059 0.010 0.000 1.033 221 L HN 0.149 nan 8.230 nan 0.000 0.450 222 L N 0.849 122.068 121.223 -0.007 0.000 2.873 222 L HA 0.214 4.554 4.340 -0.000 0.000 0.236 222 L C -0.194 176.671 176.870 -0.008 0.000 1.375 222 L CA 0.474 55.306 54.840 -0.013 0.000 1.239 222 L CB -0.773 41.275 42.059 -0.019 0.000 1.603 222 L HN -0.013 nan 8.230 nan 0.000 0.430 223 D N -0.432 119.969 120.400 0.002 0.000 2.308 223 D HA 0.058 4.698 4.640 -0.000 0.000 0.242 223 D C 0.913 177.217 176.300 0.007 0.000 1.059 223 D CA -0.185 53.818 54.000 0.005 0.000 0.830 223 D CB 1.736 42.542 40.800 0.011 0.000 1.161 223 D HN 0.408 nan 8.370 nan 0.000 0.494 224 E N 3.114 123.315 120.200 0.001 0.000 2.058 224 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 224 E C 1.003 177.609 176.600 0.010 0.000 0.997 224 E CA 1.435 57.833 56.400 -0.002 0.000 0.801 224 E CB 0.230 29.926 29.700 -0.007 0.000 0.746 224 E HN 0.409 nan 8.360 nan 0.000 0.450 225 N N 1.019 119.727 118.700 0.014 0.000 2.058 225 N HA -0.199 4.541 4.740 -0.000 0.000 0.191 225 N C 2.095 177.627 175.510 0.038 0.000 1.037 225 N CA 1.258 54.320 53.050 0.021 0.000 0.848 225 N CB -0.820 37.676 38.487 0.015 0.000 1.021 225 N HN 0.229 nan 8.380 nan 0.000 0.422 226 L N 1.181 122.426 121.223 0.038 0.000 2.043 226 L HA -0.092 4.248 4.340 -0.000 0.000 0.212 226 L C 2.059 178.988 176.870 0.099 0.000 1.075 226 L CA 1.365 56.237 54.840 0.053 0.000 0.752 226 L CB -0.588 41.496 42.059 0.042 0.000 0.891 226 L HN 0.105 nan 8.230 nan 0.000 0.432 227 L N -0.853 120.436 121.223 0.110 0.000 2.027 227 L HA -0.164 4.176 4.340 -0.000 0.000 0.206 227 L C 2.827 179.844 176.870 0.244 0.000 1.074 227 L CA 1.554 56.515 54.840 0.201 0.000 0.745 227 L CB -0.605 41.500 42.059 0.076 0.000 0.898 227 L HN 0.306 nan 8.230 nan 0.000 0.433 228 R N 0.649 121.219 120.500 0.118 0.000 2.094 228 R HA -0.233 4.107 4.340 -0.000 0.000 0.239 228 R C 2.147 178.527 176.300 0.133 0.000 1.137 228 R CA 2.106 58.269 56.100 0.104 0.000 0.943 228 R CB -0.194 30.132 30.300 0.044 0.000 0.850 228 R HN 0.394 nan 8.270 nan 0.000 0.433 229 E N -0.298 119.958 120.200 0.093 0.000 2.085 229 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 229 E C 2.037 178.670 176.600 0.054 0.000 0.994 229 E CA 1.686 58.120 56.400 0.058 0.000 0.801 229 E CB -0.034 29.686 29.700 0.033 0.000 0.743 229 E HN 0.280 nan 8.360 nan 0.000 0.453 230 S N -0.514 115.248 115.700 0.104 0.000 2.447 230 S HA -0.037 4.433 4.470 -0.000 0.000 0.233 230 S C 1.166 175.724 174.600 -0.069 0.000 1.006 230 S CA 0.825 59.034 58.200 0.015 0.000 0.957 230 S CB 0.034 63.265 63.200 0.052 0.000 0.773 230 S HN 0.198 nan 8.310 nan 0.000 0.507 231 F N 0.921 120.966 119.950 0.159 0.000 2.740 231 F HA 0.196 4.723 4.527 -0.000 0.000 0.304 231 F C 2.001 178.002 175.800 0.335 0.000 1.098 231 F CA -0.159 58.067 58.000 0.376 0.000 1.258 231 F CB -0.016 39.225 39.000 0.401 0.000 1.061 231 F HN 0.175 nan 8.300 nan 0.000 0.598 232 E N 0.135 120.515 120.200 0.300 0.000 2.267 232 E HA -0.138 4.212 4.350 -0.000 0.000 0.197 232 E C 2.336 179.023 176.600 0.146 0.000 0.998 232 E CA 1.246 57.784 56.400 0.230 0.000 0.830 232 E CB -0.769 29.005 29.700 0.123 0.000 0.751 232 E HN 0.362 nan 8.360 nan 0.000 0.491 233 G N 0.609 109.375 108.800 -0.057 0.000 2.462 233 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.220 233 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.220 233 G C 0.961 175.799 174.900 -0.103 0.000 1.121 233 G CA 0.596 45.581 45.100 -0.191 0.000 0.758 233 G HN 0.267 nan 8.290 nan 0.000 0.559 234 F N 0.869 120.906 119.950 0.145 0.000 2.710 234 F HA 0.384 4.911 4.527 -0.000 0.000 0.298 234 F C 1.589 177.289 175.800 -0.165 0.000 1.137 234 F CA 0.482 58.434 58.000 -0.079 0.000 1.444 234 F CB 0.130 38.978 39.000 -0.254 0.000 1.111 234 F HN 0.354 nan 8.300 nan 0.000 0.580 235 G N -1.071 107.893 108.800 0.274 0.000 2.347 235 G HA2 0.062 4.022 3.960 -0.000 0.000 0.321 235 G HA3 0.062 4.022 3.960 -0.000 0.000 0.321 235 G C -0.950 174.194 174.900 0.407 0.000 1.412 235 G CA -1.190 44.065 45.100 0.259 0.000 0.990 235 G HN -0.142 nan 8.290 nan 0.000 0.637 236 S N -0.518 115.358 115.700 0.294 0.000 2.563 236 S HA 0.224 4.694 4.470 -0.000 0.000 0.294 236 S C 0.785 175.531 174.600 0.244 0.000 1.279 236 S CA 0.203 58.540 58.200 0.229 0.000 1.069 236 S CB -0.132 63.159 63.200 0.151 0.000 0.828 236 S HN 0.499 nan 8.310 nan 0.000 0.497 237 I N 3.275 123.896 120.570 0.085 0.000 2.353 237 I HA 0.199 4.369 4.170 -0.000 0.000 0.293 237 I C 1.400 177.472 176.117 -0.075 0.000 0.992 237 I CA -0.025 61.200 61.300 -0.125 0.000 1.268 237 I CB 1.250 39.131 38.000 -0.198 0.000 1.387 237 I HN 0.742 nan 8.210 nan 0.000 0.478 238 E N 5.250 125.391 120.200 -0.099 0.000 2.099 238 E HA 0.068 4.418 4.350 -0.000 0.000 0.191 238 E C 0.274 176.834 176.600 -0.068 0.000 0.962 238 E CA 0.545 56.916 56.400 -0.049 0.000 0.826 238 E CB 0.639 30.326 29.700 -0.021 0.000 0.788 238 E HN 0.505 nan 8.360 nan 0.000 0.461 239 K N 0.504 120.840 120.400 -0.108 0.000 2.561 239 K HA 0.336 4.656 4.320 -0.000 0.000 0.254 239 K C -1.727 174.800 176.600 -0.121 0.000 0.942 239 K CA -0.374 55.859 56.287 -0.089 0.000 0.818 239 K CB 1.309 33.773 32.500 -0.059 0.000 1.306 239 K HN -0.061 nan 8.250 nan 0.000 0.435 240 I N 3.137 123.649 120.570 -0.097 0.000 2.354 240 I HA 0.333 4.503 4.170 -0.000 0.000 0.292 240 I C -0.535 175.560 176.117 -0.036 0.000 0.989 240 I CA -0.972 60.273 61.300 -0.091 0.000 1.188 240 I CB 1.655 39.598 38.000 -0.094 0.000 1.342 240 I HN 0.511 nan 8.210 nan 0.000 0.457 241 N N 7.993 126.697 118.700 0.005 0.000 2.448 241 N HA 0.487 5.227 4.740 -0.000 0.000 0.279 241 N C -1.365 174.195 175.510 0.083 0.000 1.025 241 N CA -0.422 52.658 53.050 0.050 0.000 0.898 241 N CB 1.356 39.885 38.487 0.071 0.000 1.303 241 N HN 0.500 nan 8.380 nan 0.000 0.495 242 I N 4.074 124.670 120.570 0.044 0.000 2.390 242 I HA 0.329 4.499 4.170 -0.000 0.000 0.283 242 I C -2.007 174.139 176.117 0.048 0.000 1.016 242 I CA -2.001 59.318 61.300 0.032 0.000 1.151 242 I CB 1.615 39.613 38.000 -0.003 0.000 1.293 242 I HN 0.279 nan 8.210 nan 0.000 0.458 243 P HA 0.069 nan 4.420 nan 0.000 0.261 243 P C 0.065 177.388 177.300 0.038 0.000 1.203 243 P CA -0.047 63.098 63.100 0.075 0.000 0.767 243 P CB 0.453 32.223 31.700 0.116 0.000 0.785 244 A N 3.919 126.755 122.820 0.027 0.000 2.547 244 A HA 0.410 4.730 4.320 -0.000 0.000 0.233 244 A C 1.361 178.954 177.584 0.015 0.000 1.067 244 A CA 0.446 52.492 52.037 0.016 0.000 0.763 244 A CB -0.871 18.136 19.000 0.011 0.000 1.007 244 A HN 0.901 nan 8.150 nan 0.000 0.506 245 G N 0.983 109.789 108.800 0.010 0.000 2.359 245 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.298 245 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.298 245 G C 0.295 175.201 174.900 0.011 0.000 1.030 245 G CA 0.682 45.788 45.100 0.009 0.000 1.149 245 G HN 0.869 nan 8.290 nan 0.000 0.512 246 Q N -0.966 118.839 119.800 0.007 0.000 2.373 246 Q HA 0.084 4.424 4.340 -0.000 0.000 0.210 246 Q C 1.590 177.592 176.000 0.002 0.000 0.913 246 Q CA 0.690 56.497 55.803 0.006 0.000 0.911 246 Q CB 0.460 29.197 28.738 -0.001 0.000 1.040 246 Q HN 0.731 nan 8.270 nan 0.000 0.521 252 N N 1.348 120.026 118.700 -0.038 0.000 2.952 252 N HA -0.212 4.528 4.740 -0.000 0.000 0.245 252 N C -0.495 175.013 175.510 -0.004 0.000 1.029 252 N CA 0.635 53.654 53.050 -0.051 0.000 0.870 252 N CB -1.075 37.358 38.487 -0.089 0.000 1.121 252 N HN 0.473 nan 8.380 nan 0.000 0.559 253 N N 0.875 119.585 118.700 0.016 0.000 3.112 253 N HA 0.301 5.041 4.740 -0.000 0.000 0.270 253 N C -0.670 174.832 175.510 -0.014 0.000 1.385 253 N CA -0.147 52.906 53.050 0.004 0.000 0.986 253 N CB 0.085 38.583 38.487 0.018 0.000 1.261 253 N HN 0.174 nan 8.380 nan 0.000 0.495 254 C N 0.712 119.995 119.300 -0.029 0.000 2.443 254 C HA 0.681 5.141 4.460 -0.000 0.000 0.369 254 C C 0.754 175.698 174.990 -0.077 0.000 1.241 254 C CA -0.761 58.230 59.018 -0.044 0.000 2.413 254 C CB -0.656 27.060 27.740 -0.041 0.000 2.451 254 C HN 0.788 nan 8.230 nan 0.000 0.595 255 C N 0.939 120.170 119.300 -0.114 0.000 3.080 255 C HA 1.017 5.477 4.460 -0.000 0.000 0.307 255 C C -0.501 174.330 174.990 -0.266 0.000 1.311 255 C CA -0.561 58.326 59.018 -0.219 0.000 1.533 255 C CB 0.731 28.293 27.740 -0.297 0.000 1.970 255 C HN 1.261 nan 8.230 nan 0.000 0.467 256 A N 0.604 123.182 122.820 -0.404 0.000 2.574 256 A HA 0.908 5.228 4.320 -0.000 0.000 0.297 256 A C -1.415 175.859 177.584 -0.518 0.000 1.062 256 A CA -0.368 51.466 52.037 -0.338 0.000 0.686 256 A CB 0.855 19.739 19.000 -0.194 0.000 1.285 256 A HN 0.833 nan 8.150 nan 0.000 0.403 260 F N 1.762 121.713 119.950 0.001 0.000 2.370 260 F HA 0.408 4.935 4.527 0.000 0.000 0.324 260 F C 1.783 177.590 175.800 0.012 0.000 1.116 260 F CA -0.061 57.947 58.000 0.012 0.000 1.123 260 F CB 1.054 40.060 39.000 0.010 0.000 1.238 260 F HN 0.611 nan 8.300 nan 0.000 0.536 261 E N 0.350 120.687 120.200 0.227 0.000 2.110 261 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 261 E C -0.169 176.501 176.600 0.116 0.000 0.988 261 E CA 1.158 57.636 56.400 0.130 0.000 0.804 261 E CB -0.130 29.634 29.700 0.107 0.000 0.745 261 E HN 0.627 nan 8.360 nan 0.000 0.458 262 N N -1.268 117.509 118.700 0.130 0.000 2.469 262 N HA 0.144 4.884 4.740 -0.000 0.000 0.286 262 N C -0.045 175.497 175.510 0.054 0.000 1.275 262 N CA -0.764 52.332 53.050 0.077 0.000 0.790 262 N CB 1.041 39.560 38.487 0.053 0.000 1.446 262 N HN -0.294 nan 8.380 nan 0.000 0.501 263 K N -0.567 119.857 120.400 0.040 0.000 2.103 263 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 263 K C 0.192 176.771 176.600 -0.036 0.000 1.052 263 K CA 1.120 57.422 56.287 0.024 0.000 0.945 263 K CB -0.175 32.355 32.500 0.051 0.000 0.722 263 K HN 0.491 nan 8.250 nan 0.000 0.443 264 D N 1.106 121.492 120.400 -0.024 0.000 2.133 264 D HA -0.130 4.510 4.640 -0.000 0.000 0.195 264 D C 1.917 177.938 176.300 -0.464 0.000 0.997 264 D CA 1.263 55.194 54.000 -0.115 0.000 0.840 264 D CB -0.143 40.626 40.800 -0.053 0.000 0.947 264 D HN 0.019 nan 8.370 nan 0.000 0.452 265 S N 0.118 115.546 115.700 -0.453 0.000 2.355 265 S HA -0.120 4.350 4.470 -0.000 0.000 0.222 265 S C 2.111 176.083 174.600 -1.045 0.000 1.031 265 S CA 1.036 58.782 58.200 -0.757 0.000 0.993 265 S CB -0.367 62.476 63.200 -0.596 0.000 0.859 265 S HN 0.385 nan 8.310 nan 0.000 0.453 266 A N 2.366 124.761 122.820 -0.710 0.000 1.873 266 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 266 A C 2.062 179.451 177.584 -0.325 0.000 1.193 266 A CA 1.670 53.468 52.037 -0.399 0.000 0.629 266 A CB -0.683 18.306 19.000 -0.018 0.000 0.826 266 A HN 0.402 nan 8.150 nan 0.000 0.447 267 E N -0.179 119.889 120.200 -0.220 0.000 2.118 267 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 267 E C 2.162 178.626 176.600 -0.225 0.000 0.992 267 E CA 1.227 57.577 56.400 -0.083 0.000 0.804 267 E CB -0.425 29.386 29.700 0.185 0.000 0.741 267 E HN 0.642 nan 8.360 nan 0.000 0.458 268 R N 0.447 120.590 120.500 -0.594 0.000 2.073 268 R HA -0.044 4.296 4.340 -0.000 0.000 0.234 268 R C 2.370 178.156 176.300 -0.857 0.000 1.134 268 R CA 1.226 56.865 56.100 -0.768 0.000 0.952 268 R CB -0.378 29.332 30.300 -0.984 0.000 0.850 268 R HN 0.140 nan 8.270 nan 0.000 0.433 269 A N 1.251 123.475 122.820 -0.993 0.000 2.024 269 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 269 A C 2.088 179.376 177.584 -0.494 0.000 1.164 269 A CA 1.089 52.486 52.037 -1.068 0.000 0.643 269 A CB -0.564 18.272 19.000 -0.273 0.000 0.806 269 A HN 0.218 nan 8.150 nan 0.000 0.451 270 L N -0.391 120.657 121.223 -0.292 0.000 2.349 270 L HA -0.197 4.143 4.340 -0.000 0.000 0.220 270 L C 1.518 178.312 176.870 -0.125 0.000 1.130 270 L CA 0.379 55.144 54.840 -0.126 0.000 0.791 270 L CB -0.814 41.209 42.059 -0.061 0.000 0.918 270 L HN 0.541 nan 8.230 nan 0.000 0.444 274 R N 0.278 120.788 120.500 0.017 0.000 3.332 274 R HA -0.127 4.213 4.340 -0.000 0.000 0.263 274 R C -1.200 175.104 176.300 0.008 0.000 1.053 274 R CA 1.244 57.350 56.100 0.010 0.000 0.705 274 R CB -2.325 27.978 30.300 0.005 0.000 1.166 274 R HN 0.779 nan 8.270 nan 0.000 0.427 275 S N -0.854 114.853 115.700 0.012 0.000 2.569 275 S HA 0.564 5.034 4.470 -0.000 0.000 0.280 275 S C -0.402 174.202 174.600 0.007 0.000 1.111 275 S CA -1.212 56.992 58.200 0.006 0.000 0.887 275 S CB 2.440 65.641 63.200 0.003 0.000 1.095 275 S HN 0.225 nan 8.310 nan 0.000 0.476 276 L N 2.762 123.985 121.223 0.000 0.000 2.385 276 L HA 0.584 4.924 4.340 -0.000 0.000 0.281 276 L C -0.970 175.900 176.870 0.000 0.000 1.106 276 L CA -0.209 54.631 54.840 -0.000 0.000 0.856 276 L CB 0.211 42.267 42.059 -0.005 0.000 1.186 276 L HN 0.742 nan 8.230 nan 0.000 0.453 277 L N 7.227 128.456 121.223 0.010 0.000 2.294 277 L HA 0.736 5.076 4.340 -0.000 0.000 0.283 277 L C 0.860 177.738 176.870 0.013 0.000 1.015 277 L CA 0.919 55.769 54.840 0.016 0.000 0.831 277 L CB 0.664 42.749 42.059 0.044 0.000 1.217 277 L HN 0.866 nan 8.230 nan 0.000 0.420 278 G N 4.649 113.453 108.800 0.007 0.000 3.581 278 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.336 278 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.336 278 G C 0.531 175.430 174.900 -0.001 0.000 1.259 278 G CA 0.763 45.865 45.100 0.003 0.000 1.001 278 G HN 1.215 nan 8.290 nan 0.000 0.662 279 N N 0.342 119.041 118.700 -0.002 0.000 2.301 279 N HA 0.249 4.989 4.740 -0.000 0.000 0.247 279 N C 0.182 175.689 175.510 -0.006 0.000 1.347 279 N CA 0.055 53.102 53.050 -0.006 0.000 0.844 279 N CB 0.487 38.969 38.487 -0.009 0.000 1.332 279 N HN 0.768 nan 8.380 nan 0.000 0.494 280 R N 0.012 120.511 120.500 -0.001 0.000 2.740 280 R HA 0.278 4.618 4.340 -0.000 0.000 0.273 280 R C -1.197 175.107 176.300 0.006 0.000 0.998 280 R CA -0.673 55.427 56.100 0.000 0.000 0.900 280 R CB 2.336 32.634 30.300 -0.003 0.000 1.223 280 R HN 0.193 nan 8.270 nan 0.000 0.466 281 E N 3.815 124.019 120.200 0.007 0.000 2.180 281 E HA 0.168 4.518 4.350 -0.000 0.000 0.283 281 E C -0.252 176.358 176.600 0.016 0.000 1.061 281 E CA -0.397 56.010 56.400 0.011 0.000 0.861 281 E CB 0.554 30.259 29.700 0.008 0.000 1.056 281 E HN 0.410 nan 8.360 nan 0.000 0.407 282 I N 1.420 122.006 120.570 0.028 0.000 2.677 282 I HA 0.443 4.613 4.170 -0.000 0.000 0.305 282 I C -0.008 176.130 176.117 0.034 0.000 0.988 282 I CA -0.770 60.553 61.300 0.038 0.000 1.260 282 I CB 1.693 39.738 38.000 0.075 0.000 1.410 282 I HN 0.357 nan 8.210 nan 0.000 0.523 283 S N 3.658 119.374 115.700 0.026 0.000 2.532 283 S HA 0.836 5.306 4.470 -0.000 0.000 0.301 283 S C -0.786 173.830 174.600 0.025 0.000 1.083 283 S CA -0.580 57.633 58.200 0.022 0.000 1.025 283 S CB 1.915 65.120 63.200 0.009 0.000 1.056 283 S HN 0.616 nan 8.310 nan 0.000 0.494 284 V N 2.489 122.421 119.914 0.031 0.000 2.668 284 V HA 0.822 4.942 4.120 -0.000 0.000 0.304 284 V C -0.512 175.594 176.094 0.021 0.000 1.071 284 V CA -0.393 61.930 62.300 0.038 0.000 0.894 284 V CB 1.533 33.417 31.823 0.102 0.000 1.008 284 V HN 1.255 nan 8.190 nan 0.000 0.425 285 S N 3.850 119.559 115.700 0.015 0.000 2.570 285 S HA 0.739 5.209 4.470 -0.000 0.000 0.270 285 S C -0.948 173.673 174.600 0.035 0.000 1.149 285 S CA -0.955 57.258 58.200 0.021 0.000 0.837 285 S CB 1.399 64.610 63.200 0.020 0.000 1.124 285 S HN 0.526 nan 8.310 nan 0.000 0.465 286 L N 1.816 123.062 121.223 0.039 0.000 2.525 286 L HA 0.378 4.718 4.340 -0.000 0.000 0.278 286 L C 1.106 178.019 176.870 0.073 0.000 1.218 286 L CA -0.062 54.811 54.840 0.054 0.000 0.878 286 L CB 0.180 42.265 42.059 0.043 0.000 1.127 286 L HN 0.997 nan 8.230 nan 0.000 0.492 287 A N 2.972 125.853 122.820 0.102 0.000 2.386 287 A HA 0.189 4.509 4.320 -0.000 0.000 0.248 287 A C -0.158 177.475 177.584 0.081 0.000 1.082 287 A CA -0.686 51.435 52.037 0.141 0.000 0.789 287 A CB 0.133 19.246 19.000 0.188 0.000 1.025 287 A HN 0.714 nan 8.150 nan 0.000 0.490 288 D N 0.905 121.353 120.400 0.080 0.000 2.390 288 D HA 0.227 4.867 4.640 -0.000 0.000 0.236 288 D C 0.430 176.738 176.300 0.012 0.000 1.189 288 D CA 0.607 54.632 54.000 0.041 0.000 0.887 288 D CB 0.560 41.385 40.800 0.041 0.000 1.198 288 D HN 0.550 nan 8.370 nan 0.000 0.444 289 K N 0.646 121.048 120.400 0.003 0.000 2.118 289 K HA 0.337 4.657 4.320 -0.000 0.000 0.267 289 K C -0.303 176.282 176.600 -0.025 0.000 0.991 289 K CA -1.040 55.239 56.287 -0.013 0.000 0.916 289 K CB 1.202 33.699 32.500 -0.005 0.000 1.041 289 K HN 0.004 nan 8.250 nan 0.000 0.455 290 K N 3.298 123.674 120.400 -0.041 0.000 2.379 290 K HA 0.157 4.477 4.320 -0.000 0.000 0.284 290 K C -1.543 175.040 176.600 -0.029 0.000 1.044 290 K CA -1.154 55.106 56.287 -0.046 0.000 0.974 290 K CB -0.342 32.121 32.500 -0.061 0.000 0.962 290 K HN 0.671 nan 8.250 nan 0.000 0.474 291 P HA 0.000 nan 4.420 nan 0.000 0.216 291 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 291 P CB 0.000 31.692 31.700 -0.014 0.000 0.726