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 1dja_1_A DATA FIRST_RESID 30 DATA SEQUENCE MKELNDLEKK YNAHIGVYAL DTKSGKEVXK FNSDKRFAYA STSHAINSAI DATA SEQUENCE LLEQVXXPYN KLNKKVHINK DDIVAYSPIL EKYVGKDITL KALIEASMTY DATA SEQUENCE SDNTANNKII KEIGGIKKVK QRLKELGDKV TNPVRYEIEL NYYSPKSKKD DATA SEQUENCE TSTPAAFGKT LNKLIANGKL SKENKKFLLD LMLNNKSGDT LIKDGVPKDY DATA SEQUENCE KVADKSGQAI TYASRNDVAF VYPKGQSEPI VLVIFTNKDN KSDKPNDKLI DATA SEQUENCE SETAKSVMKE F 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 30 M HA 0.000 nan 4.480 nan 0.000 0.227 30 M C 0.000 176.230 176.300 -0.116 0.000 1.140 30 M CA 0.000 55.240 55.300 -0.101 0.000 0.988 30 M CB 0.000 32.650 32.600 0.084 0.000 1.302 31 K N 1.437 121.797 120.400 -0.066 0.000 2.296 31 K HA 0.123 4.467 4.320 0.040 0.000 0.200 31 K C 1.700 178.254 176.600 -0.078 0.000 1.048 31 K CA 1.070 57.332 56.287 -0.042 0.000 0.966 31 K CB 0.203 32.690 32.500 -0.021 0.000 0.754 31 K HN 0.450 nan 8.250 nan 0.000 0.466 32 E N -0.508 119.620 120.200 -0.121 0.000 2.230 32 E HA -0.060 4.314 4.350 0.040 0.000 0.192 32 E C 1.240 177.732 176.600 -0.179 0.000 0.987 32 E CA 0.380 56.709 56.400 -0.119 0.000 0.841 32 E CB 0.102 29.737 29.700 -0.109 0.000 0.783 32 E HN 0.033 nan 8.360 nan 0.000 0.481 33 L N 1.509 122.521 121.223 -0.352 0.000 2.095 33 L HA -0.075 4.289 4.340 0.040 0.000 0.204 33 L C 1.844 178.487 176.870 -0.377 0.000 1.080 33 L CA 1.258 55.741 54.840 -0.594 0.000 0.759 33 L CB -0.631 40.600 42.059 -1.381 0.000 0.914 33 L HN 0.066 nan 8.230 nan 0.000 0.439 34 N N -0.039 118.542 118.700 -0.198 0.000 2.084 34 N HA -0.191 4.573 4.740 0.040 0.000 0.190 34 N C 1.418 176.962 175.510 0.056 0.000 1.030 34 N CA 1.482 54.600 53.050 0.114 0.000 0.849 34 N CB -0.225 38.348 38.487 0.143 0.000 1.012 34 N HN 0.283 nan 8.380 nan 0.000 0.423 35 D N 0.783 121.184 120.400 0.001 0.000 2.178 35 D HA -0.050 4.614 4.640 0.040 0.000 0.201 35 D C 2.096 178.414 176.300 0.030 0.000 0.980 35 D CA 0.377 54.382 54.000 0.009 0.000 0.842 35 D CB -0.188 40.606 40.800 -0.011 0.000 0.948 35 D HN 0.230 nan 8.370 nan 0.000 0.472 36 L N 0.485 121.724 121.223 0.028 0.000 2.156 36 L HA -0.091 4.273 4.340 0.040 0.000 0.208 36 L C 2.252 179.220 176.870 0.163 0.000 1.095 36 L CA 0.889 55.798 54.840 0.115 0.000 0.770 36 L CB -0.197 41.897 42.059 0.059 0.000 0.914 36 L HN 0.036 nan 8.230 nan 0.000 0.439 37 E N 0.313 120.583 120.200 0.117 0.000 2.051 37 E HA -0.275 4.099 4.350 0.040 0.000 0.192 37 E C 2.120 178.770 176.600 0.083 0.000 0.991 37 E CA 1.247 57.720 56.400 0.122 0.000 0.799 37 E CB -0.068 29.725 29.700 0.156 0.000 0.748 37 E HN 0.367 nan 8.360 nan 0.000 0.449 38 K N 1.880 122.319 120.400 0.065 0.000 2.057 38 K HA -0.228 4.116 4.320 0.040 0.000 0.207 38 K C 2.116 178.720 176.600 0.007 0.000 1.049 38 K CA 1.612 57.917 56.287 0.030 0.000 0.931 38 K CB -0.071 32.444 32.500 0.025 0.000 0.714 38 K HN -0.086 nan 8.250 nan 0.000 0.440 39 K N -0.574 119.829 120.400 0.005 0.000 2.097 39 K HA -0.141 4.203 4.320 0.040 0.000 0.205 39 K C 1.081 177.559 176.600 -0.204 0.000 1.050 39 K CA 1.253 57.477 56.287 -0.105 0.000 0.938 39 K CB -0.019 32.403 32.500 -0.131 0.000 0.718 39 K HN 0.234 nan 8.250 nan 0.000 0.442 40 Y N 0.380 120.672 120.300 -0.013 0.000 2.458 40 Y HA 0.144 4.718 4.550 0.040 0.000 0.256 40 Y C 0.013 175.903 175.900 -0.016 0.000 1.159 40 Y CA -0.200 57.894 58.100 -0.011 0.000 1.261 40 Y CB 0.376 38.833 38.460 -0.005 0.000 1.119 40 Y HN 0.174 nan 8.280 nan 0.000 0.524 41 N N 0.921 119.673 118.700 0.087 0.000 2.671 41 N HA -0.179 4.585 4.740 0.040 0.000 0.261 41 N C -1.009 174.501 175.510 0.000 0.000 1.053 41 N CA 0.754 53.817 53.050 0.021 0.000 0.732 41 N CB -0.925 37.574 38.487 0.020 0.000 0.887 41 N HN 0.439 nan 8.380 nan 0.000 0.546 42 A N 1.144 123.940 122.820 -0.040 0.000 2.602 42 A HA 0.684 5.028 4.320 0.040 0.000 0.290 42 A C -1.332 176.152 177.584 -0.166 0.000 1.114 42 A CA -0.732 51.263 52.037 -0.071 0.000 0.683 42 A CB 1.216 20.258 19.000 0.069 0.000 1.281 42 A HN 0.411 nan 8.150 nan 0.000 0.416 43 H N -0.026 119.164 119.070 0.200 0.000 2.457 43 H HA 0.628 5.208 4.556 0.039 0.000 0.335 43 H C -1.012 174.506 175.328 0.318 0.000 1.115 43 H CA -0.071 56.130 56.048 0.255 0.000 1.219 43 H CB 1.409 31.316 29.762 0.241 0.000 1.471 43 H HN 0.486 nan 8.280 nan 0.000 0.491 44 I N 1.222 122.057 120.570 0.442 0.000 2.509 44 I HA 0.388 4.582 4.170 0.040 0.000 0.293 44 I C 0.443 176.742 176.117 0.303 0.000 1.020 44 I CA -0.793 60.689 61.300 0.302 0.000 1.088 44 I CB 2.418 40.585 38.000 0.279 0.000 1.267 44 I HN 0.560 nan 8.210 nan 0.000 0.430 45 G N 4.945 113.698 108.800 -0.079 0.000 2.544 45 G HA2 0.665 4.649 3.960 0.040 0.000 0.313 45 G HA3 0.665 4.649 3.960 0.040 0.000 0.313 45 G C -1.359 173.468 174.900 -0.122 0.000 1.316 45 G CA -0.391 44.640 45.100 -0.116 0.000 0.944 45 G HN 0.333 nan 8.290 nan 0.000 0.489 46 V N 2.458 122.402 119.914 0.050 0.000 2.709 46 V HA 0.581 4.725 4.120 0.040 0.000 0.308 46 V C -1.534 174.617 176.094 0.096 0.000 1.062 46 V CA -0.819 61.495 62.300 0.023 0.000 0.901 46 V CB 1.977 33.848 31.823 0.081 0.000 1.003 46 V HN 0.760 nan 8.190 nan 0.000 0.425 47 Y N 3.558 123.798 120.300 -0.101 0.000 2.386 47 Y HA 0.794 5.368 4.550 0.040 0.000 0.334 47 Y C -0.367 175.498 175.900 -0.057 0.000 1.002 47 Y CA -0.549 57.517 58.100 -0.058 0.000 1.068 47 Y CB 1.826 40.238 38.460 -0.080 0.000 1.203 47 Y HN 0.790 nan 8.280 nan 0.000 0.443 48 A N 5.934 128.381 122.820 -0.623 0.000 2.398 48 A HA 0.745 5.089 4.320 0.040 0.000 0.301 48 A C -2.521 174.729 177.584 -0.557 0.000 1.041 48 A CA -0.617 51.169 52.037 -0.418 0.000 0.711 48 A CB 1.435 20.411 19.000 -0.039 0.000 1.240 48 A HN 0.766 nan 8.150 nan 0.000 0.420 49 L N 2.065 123.015 121.223 -0.456 0.000 2.404 49 L HA 0.536 4.900 4.340 0.040 0.000 0.272 49 L C -1.066 175.643 176.870 -0.269 0.000 0.980 49 L CA -0.248 54.423 54.840 -0.281 0.000 0.836 49 L CB 1.770 43.752 42.059 -0.130 0.000 1.238 49 L HN 0.662 nan 8.230 nan 0.000 0.408 50 D N 2.643 122.918 120.400 -0.209 0.000 2.352 50 D HA 0.089 4.753 4.640 0.040 0.000 0.245 50 D C 1.145 177.386 176.300 -0.098 0.000 1.224 50 D CA 0.417 54.268 54.000 -0.248 0.000 0.879 50 D CB 1.412 42.169 40.800 -0.072 0.000 1.057 50 D HN 0.747 nan 8.370 nan 0.000 0.491 51 T N 1.056 115.547 114.554 -0.104 0.000 3.098 51 T HA -0.113 4.262 4.350 0.040 0.000 0.266 51 T C 1.552 176.237 174.700 -0.026 0.000 1.145 51 T CA 0.759 62.834 62.100 -0.042 0.000 1.092 51 T CB 0.183 69.033 68.868 -0.030 0.000 0.908 51 T HN 0.377 nan 8.240 nan 0.000 0.526 52 K N 1.647 122.026 120.400 -0.035 0.000 2.044 52 K HA -0.033 4.312 4.320 0.040 0.000 0.204 52 K C 2.572 179.174 176.600 0.004 0.000 1.045 52 K CA 1.362 57.640 56.287 -0.015 0.000 0.951 52 K CB -0.121 32.367 32.500 -0.020 0.000 0.738 52 K HN 0.457 nan 8.250 nan 0.000 0.443 53 S N -1.474 114.236 115.700 0.016 0.000 2.470 53 S HA 0.177 4.671 4.470 0.040 0.000 0.222 53 S C 1.428 176.050 174.600 0.035 0.000 1.024 53 S CA 0.502 58.721 58.200 0.031 0.000 0.931 53 S CB 0.528 63.759 63.200 0.052 0.000 0.791 53 S HN 0.598 nan 8.310 nan 0.000 0.513 54 G N 1.422 110.244 108.800 0.037 0.000 2.175 54 G HA2 -0.285 3.699 3.960 0.040 0.000 0.244 54 G HA3 -0.285 3.699 3.960 0.040 0.000 0.244 54 G C -0.015 174.921 174.900 0.061 0.000 0.982 54 G CA 0.209 45.335 45.100 0.043 0.000 0.641 54 G HN 0.742 nan 8.290 nan 0.000 0.527 55 K N 1.169 121.623 120.400 0.090 0.000 2.448 55 K HA 0.371 4.715 4.320 0.040 0.000 0.278 55 K C 0.006 176.693 176.600 0.145 0.000 1.009 55 K CA 0.378 56.731 56.287 0.111 0.000 0.995 55 K CB 0.167 32.756 32.500 0.148 0.000 0.917 55 K HN 0.457 nan 8.250 nan 0.000 0.481 56 E N 2.267 122.501 120.200 0.057 0.000 2.238 56 E HA 0.350 4.724 4.350 0.040 0.000 0.267 56 E C -1.042 175.535 176.600 -0.039 0.000 0.887 56 E CA -1.023 55.363 56.400 -0.024 0.000 0.769 56 E CB 2.324 32.014 29.700 -0.016 0.000 1.187 56 E HN 0.245 nan 8.360 nan 0.000 0.416 60 F N 3.306 123.291 119.950 0.058 0.000 2.653 60 F HA 0.347 4.898 4.527 0.039 0.000 0.327 60 F C -0.504 175.349 175.800 0.088 0.000 1.195 60 F CA -0.554 57.480 58.000 0.057 0.000 0.993 60 F CB 1.116 40.136 39.000 0.034 0.000 1.259 60 F HN 0.633 nan 8.300 nan 0.000 0.478 61 N N 2.589 121.103 118.700 -0.310 0.000 2.727 61 N HA -0.231 4.533 4.740 0.040 0.000 0.249 61 N C 1.160 176.713 175.510 0.073 0.000 1.048 61 N CA 1.261 54.227 53.050 -0.140 0.000 0.714 61 N CB -1.103 37.315 38.487 -0.115 0.000 0.959 61 N HN 0.670 nan 8.380 nan 0.000 0.544 62 S N -1.828 113.918 115.700 0.077 0.000 2.522 62 S HA -0.018 4.477 4.470 0.040 0.000 0.227 62 S C 0.812 175.468 174.600 0.092 0.000 0.986 62 S CA 0.492 58.761 58.200 0.114 0.000 0.929 62 S CB 0.439 63.741 63.200 0.169 0.000 0.769 62 S HN 0.195 nan 8.310 nan 0.000 0.529 63 D N 0.888 121.333 120.400 0.076 0.000 2.402 63 D HA 0.214 4.878 4.640 0.040 0.000 0.216 63 D C -0.073 176.272 176.300 0.075 0.000 1.128 63 D CA 0.021 54.058 54.000 0.062 0.000 0.833 63 D CB 0.370 41.187 40.800 0.029 0.000 0.971 63 D HN 0.476 nan 8.370 nan 0.000 0.503 64 K N 1.276 121.753 120.400 0.129 0.000 2.172 64 K HA 0.250 4.594 4.320 0.040 0.000 0.276 64 K C 0.111 176.790 176.600 0.133 0.000 1.013 64 K CA -0.529 55.803 56.287 0.075 0.000 0.913 64 K CB 1.282 33.831 32.500 0.083 0.000 1.055 64 K HN -0.213 nan 8.250 nan 0.000 0.461 65 R N 3.029 123.503 120.500 -0.043 0.000 2.438 65 R HA 0.258 4.622 4.340 0.040 0.000 0.287 65 R C -0.783 175.381 176.300 -0.226 0.000 1.077 65 R CA 0.024 56.121 56.100 -0.004 0.000 1.034 65 R CB 0.447 30.729 30.300 -0.029 0.000 0.993 65 R HN 0.394 nan 8.270 nan 0.000 0.459 66 F N -0.196 119.683 119.950 -0.118 0.000 2.613 66 F HA 0.425 4.975 4.527 0.038 0.000 0.314 66 F C 0.022 175.434 175.800 -0.646 0.000 1.075 66 F CA -1.030 56.744 58.000 -0.376 0.000 0.945 66 F CB 1.590 40.394 39.000 -0.326 0.000 1.310 66 F HN 0.478 nan 8.300 nan 0.000 0.467 67 A N 1.017 123.376 122.820 -0.769 0.000 2.409 67 A HA 0.337 4.681 4.320 0.040 0.000 0.267 67 A C -0.066 177.041 177.584 -0.795 0.000 1.127 67 A CA -0.316 51.249 52.037 -0.786 0.000 0.795 67 A CB -0.384 18.128 19.000 -0.813 0.000 1.061 67 A HN 0.816 nan 8.150 nan 0.000 0.502 68 Y N 1.757 121.675 120.300 -0.637 0.000 2.519 68 Y HA 0.387 4.961 4.550 0.039 0.000 0.287 68 Y C 1.217 176.852 175.900 -0.442 0.000 1.128 68 Y CA -0.092 57.519 58.100 -0.815 0.000 1.282 68 Y CB -1.346 36.664 38.460 -0.750 0.000 1.027 68 Y HN 1.276 nan 8.280 nan 0.000 0.551 69 A N 1.206 123.947 122.820 -0.131 0.000 5.695 69 A HA -0.377 3.967 4.320 0.040 0.000 0.297 69 A C 1.832 179.467 177.584 0.085 0.000 1.947 69 A CA 2.750 54.760 52.037 -0.046 0.000 0.717 69 A CB -2.225 16.697 19.000 -0.131 0.000 1.252 69 A HN 1.114 nan 8.150 nan 0.000 0.378 70 S N -0.227 115.438 115.700 -0.059 0.000 2.660 70 S HA 0.118 4.612 4.470 0.040 0.000 0.223 70 S C 1.385 175.880 174.600 -0.174 0.000 0.963 70 S CA 1.608 59.665 58.200 -0.238 0.000 0.932 70 S CB -1.174 61.674 63.200 -0.586 0.000 0.775 70 S HN 2.198 nan 8.310 nan 0.000 0.531 71 T N -0.045 114.507 114.554 -0.004 0.000 3.007 71 T HA -0.101 4.273 4.350 0.040 0.000 0.270 71 T C 1.905 176.753 174.700 0.247 0.000 1.107 71 T CA 1.175 63.333 62.100 0.097 0.000 1.118 71 T CB -0.918 68.008 68.868 0.097 0.000 0.889 71 T HN 0.633 nan 8.240 nan 0.000 0.506 72 S N 1.030 116.869 115.700 0.231 0.000 2.447 72 S HA -0.169 4.326 4.470 0.040 0.000 0.233 72 S C 1.739 176.492 174.600 0.255 0.000 1.006 72 S CA 0.709 59.027 58.200 0.198 0.000 0.957 72 S CB -1.100 62.148 63.200 0.079 0.000 0.773 72 S HN 0.790 nan 8.310 nan 0.000 0.507 73 H N 1.444 120.578 119.070 0.107 0.000 2.387 73 H HA -0.024 4.554 4.556 0.037 0.000 0.299 73 H C 2.598 177.969 175.328 0.072 0.000 1.099 73 H CA 0.933 57.034 56.048 0.088 0.000 1.315 73 H CB -0.218 29.601 29.762 0.095 0.000 1.380 73 H HN 0.627 nan 8.280 nan 0.000 0.513 74 A N 1.264 124.211 122.820 0.212 0.000 1.902 74 A HA -0.130 4.214 4.320 0.040 0.000 0.217 74 A C 2.449 180.082 177.584 0.081 0.000 1.181 74 A CA 1.096 53.219 52.037 0.143 0.000 0.623 74 A CB -0.594 18.502 19.000 0.160 0.000 0.818 74 A HN 0.279 nan 8.150 nan 0.000 0.443 75 I N 0.061 120.649 120.570 0.029 0.000 2.179 75 I HA -0.267 3.928 4.170 0.040 0.000 0.242 75 I C 2.109 178.214 176.117 -0.021 0.000 1.088 75 I CA 1.320 62.583 61.300 -0.062 0.000 1.357 75 I CB -0.512 37.370 38.000 -0.196 0.000 1.051 75 I HN 0.343 nan 8.210 nan 0.000 0.409 76 N N 0.589 119.295 118.700 0.010 0.000 2.120 76 N HA -0.133 4.631 4.740 0.040 0.000 0.188 76 N C 2.008 177.535 175.510 0.028 0.000 1.024 76 N CA 1.399 54.456 53.050 0.012 0.000 0.852 76 N CB -0.414 38.081 38.487 0.014 0.000 1.003 76 N HN 0.196 nan 8.380 nan 0.000 0.424 77 S N 0.933 116.663 115.700 0.049 0.000 2.368 77 S HA -0.070 4.424 4.470 0.040 0.000 0.225 77 S C 2.104 176.742 174.600 0.063 0.000 1.030 77 S CA 1.173 59.410 58.200 0.063 0.000 0.999 77 S CB -0.304 62.941 63.200 0.074 0.000 0.844 77 S HN 0.512 nan 8.310 nan 0.000 0.459 78 A N 1.364 124.213 122.820 0.048 0.000 1.902 78 A HA -0.033 4.312 4.320 0.040 0.000 0.217 78 A C 2.056 179.657 177.584 0.028 0.000 1.181 78 A CA 1.147 53.208 52.037 0.039 0.000 0.623 78 A CB -0.694 18.320 19.000 0.024 0.000 0.818 78 A HN 0.494 nan 8.150 nan 0.000 0.443 79 I N -0.862 119.717 120.570 0.014 0.000 2.226 79 I HA -0.231 3.963 4.170 0.040 0.000 0.245 79 I C 2.450 178.580 176.117 0.021 0.000 1.100 79 I CA 1.284 62.589 61.300 0.008 0.000 1.374 79 I CB -0.277 37.720 38.000 -0.005 0.000 1.057 79 I HN 0.409 nan 8.210 nan 0.000 0.413 80 L N 0.887 122.129 121.223 0.031 0.000 2.056 80 L HA -0.140 4.224 4.340 0.040 0.000 0.207 80 L C 2.214 179.112 176.870 0.045 0.000 1.078 80 L CA 1.758 56.620 54.840 0.036 0.000 0.749 80 L CB -0.443 41.641 42.059 0.042 0.000 0.901 80 L HN 0.123 nan 8.230 nan 0.000 0.433 81 L N -0.607 120.656 121.223 0.066 0.000 2.450 81 L HA -0.162 4.203 4.340 0.040 0.000 0.224 81 L C 2.172 179.076 176.870 0.056 0.000 1.149 81 L CA 0.835 55.725 54.840 0.083 0.000 0.816 81 L CB -0.559 41.578 42.059 0.130 0.000 0.932 81 L HN 0.399 nan 8.230 nan 0.000 0.449 82 E N 0.062 120.284 120.200 0.037 0.000 2.435 82 E HA -0.152 4.222 4.350 0.040 0.000 0.195 82 E C 1.371 177.983 176.600 0.021 0.000 1.029 82 E CA 0.507 56.921 56.400 0.024 0.000 0.865 82 E CB 0.253 29.961 29.700 0.014 0.000 0.833 82 E HN 0.644 nan 8.360 nan 0.000 0.510 83 Q N -0.829 118.985 119.800 0.022 0.000 2.127 83 Q HA 0.230 4.594 4.340 0.040 0.000 0.222 83 Q C 0.140 176.148 176.000 0.013 0.000 0.794 83 Q CA -0.093 55.719 55.803 0.016 0.000 1.010 83 Q CB 1.079 29.825 28.738 0.013 0.000 1.170 83 Q HN -0.094 nan 8.270 nan 0.000 0.479 88 Y N 2.376 122.636 120.300 -0.066 0.000 2.139 88 Y HA -0.292 4.282 4.550 0.040 0.000 0.282 88 Y C 1.859 177.687 175.900 -0.121 0.000 1.179 88 Y CA 2.653 60.683 58.100 -0.116 0.000 1.161 88 Y CB -0.052 38.347 38.460 -0.101 0.000 0.970 88 Y HN 0.466 nan 8.280 nan 0.000 0.511 89 N N -0.062 118.587 118.700 -0.085 0.000 2.512 89 N HA -0.128 4.636 4.740 0.040 0.000 0.183 89 N C 0.834 176.245 175.510 -0.165 0.000 1.073 89 N CA 1.126 54.093 53.050 -0.140 0.000 0.911 89 N CB -0.319 38.155 38.487 -0.021 0.000 0.964 89 N HN 0.434 nan 8.380 nan 0.000 0.447 90 K N 0.327 120.636 120.400 -0.151 0.000 2.373 90 K HA 0.299 4.644 4.320 0.040 0.000 0.202 90 K C 1.214 177.720 176.600 -0.158 0.000 1.025 90 K CA -0.214 55.999 56.287 -0.122 0.000 1.115 90 K CB 0.459 32.918 32.500 -0.069 0.000 0.858 90 K HN 0.082 nan 8.250 nan 0.000 0.525 91 L N 1.516 122.580 121.223 -0.266 0.000 2.622 91 L HA -0.106 4.258 4.340 0.040 0.000 0.233 91 L C 1.445 178.181 176.870 -0.223 0.000 1.156 91 L CA 0.948 55.623 54.840 -0.276 0.000 0.866 91 L CB -0.606 41.167 42.059 -0.477 0.000 0.980 91 L HN 0.406 nan 8.230 nan 0.000 0.448 92 N N -0.232 118.352 118.700 -0.193 0.000 2.412 92 N HA -0.095 4.669 4.740 0.040 0.000 0.184 92 N C 0.919 176.380 175.510 -0.081 0.000 1.101 92 N CA -0.217 52.753 53.050 -0.133 0.000 0.881 92 N CB 0.149 38.562 38.487 -0.123 0.000 0.969 92 N HN 0.164 nan 8.380 nan 0.000 0.459 93 K N 1.553 121.907 120.400 -0.076 0.000 2.485 93 K HA -0.007 4.338 4.320 0.040 0.000 0.277 93 K C -0.734 175.846 176.600 -0.034 0.000 0.990 93 K CA 0.152 56.412 56.287 -0.046 0.000 0.994 93 K CB 0.574 33.050 32.500 -0.041 0.000 0.906 93 K HN 0.076 nan 8.250 nan 0.000 0.488 94 K N 2.186 122.577 120.400 -0.015 0.000 2.156 94 K HA 0.379 4.723 4.320 0.040 0.000 0.250 94 K C -0.952 175.656 176.600 0.014 0.000 0.955 94 K CA -0.990 55.297 56.287 0.000 0.000 0.855 94 K CB 1.958 34.470 32.500 0.019 0.000 1.101 94 K HN 0.497 nan 8.250 nan 0.000 0.434 95 V N -1.143 118.782 119.914 0.018 0.000 2.789 95 V HA 0.404 4.548 4.120 0.040 0.000 0.311 95 V C -0.864 175.273 176.094 0.072 0.000 1.073 95 V CA -1.013 61.309 62.300 0.036 0.000 0.921 95 V CB 1.482 33.309 31.823 0.006 0.000 1.009 95 V HN 0.786 nan 8.190 nan 0.000 0.426 96 H N 4.376 123.446 119.070 -0.001 0.000 2.683 96 H HA 0.619 5.201 4.556 0.042 0.000 0.339 96 H C -0.602 174.731 175.328 0.008 0.000 1.081 96 H CA -0.609 55.445 56.048 0.010 0.000 1.432 96 H CB 0.971 30.739 29.762 0.009 0.000 1.462 96 H HN 0.662 nan 8.280 nan 0.000 0.557 97 I N 5.751 125.973 120.570 -0.580 0.000 2.362 97 I HA 0.162 4.356 4.170 0.040 0.000 0.289 97 I C -0.033 175.800 176.117 -0.473 0.000 0.994 97 I CA -0.757 60.326 61.300 -0.362 0.000 1.158 97 I CB 0.694 38.587 38.000 -0.177 0.000 1.315 97 I HN 0.735 nan 8.210 nan 0.000 0.451 98 N N 5.710 124.267 118.700 -0.239 0.000 2.531 98 N HA 0.331 5.095 4.740 0.040 0.000 0.290 98 N C 0.407 175.882 175.510 -0.058 0.000 1.257 98 N CA -0.749 52.226 53.050 -0.124 0.000 0.863 98 N CB 1.343 39.826 38.487 -0.006 0.000 1.320 98 N HN 0.283 nan 8.380 nan 0.000 0.538 99 K N -0.708 119.678 120.400 -0.024 0.000 2.113 99 K HA -0.132 4.212 4.320 0.040 0.000 0.208 99 K C 0.081 176.671 176.600 -0.016 0.000 1.047 99 K CA 1.650 57.928 56.287 -0.014 0.000 0.928 99 K CB -0.148 32.351 32.500 -0.002 0.000 0.716 99 K HN 0.513 nan 8.250 nan 0.000 0.446 100 D N 0.755 121.145 120.400 -0.016 0.000 2.378 100 D HA -0.107 4.557 4.640 0.040 0.000 0.222 100 D C 1.019 177.297 176.300 -0.037 0.000 0.980 100 D CA 0.867 54.854 54.000 -0.021 0.000 0.907 100 D CB -0.005 40.784 40.800 -0.019 0.000 0.899 100 D HN 0.213 nan 8.370 nan 0.000 0.527 101 D N -0.040 120.335 120.400 -0.042 0.000 2.327 101 D HA -0.004 4.660 4.640 0.040 0.000 0.205 101 D C 0.901 177.177 176.300 -0.039 0.000 0.989 101 D CA -0.037 53.931 54.000 -0.053 0.000 0.873 101 D CB 0.901 41.664 40.800 -0.062 0.000 0.955 101 D HN 0.148 nan 8.370 nan 0.000 0.515 102 I N 2.799 123.354 120.570 -0.026 0.000 2.598 102 I HA -0.002 4.192 4.170 0.040 0.000 0.284 102 I C 0.848 176.968 176.117 0.006 0.000 1.140 102 I CA 0.096 61.390 61.300 -0.011 0.000 1.420 102 I CB 0.171 38.167 38.000 -0.006 0.000 1.387 102 I HN -0.229 nan 8.210 nan 0.000 0.553 103 V N 3.319 123.246 119.914 0.022 0.000 3.155 103 V HA 0.897 5.041 4.120 0.040 0.000 0.313 103 V C 0.288 176.424 176.094 0.069 0.000 1.162 103 V CA -1.278 61.052 62.300 0.050 0.000 1.048 103 V CB 1.334 33.197 31.823 0.067 0.000 1.092 103 V HN 0.826 nan 8.190 nan 0.000 0.447 104 A N 0.553 123.431 122.820 0.097 0.000 2.555 104 A HA 0.389 4.734 4.320 0.040 0.000 0.233 104 A C 0.054 177.756 177.584 0.197 0.000 1.060 104 A CA 0.732 52.846 52.037 0.129 0.000 0.759 104 A CB -1.038 18.041 19.000 0.133 0.000 0.995 104 A HN 2.113 nan 8.150 nan 0.000 0.506 105 Y N 1.052 121.384 120.300 0.053 0.000 2.973 105 Y HA -0.206 4.357 4.550 0.022 0.000 0.153 105 Y C 0.072 176.017 175.900 0.076 0.000 1.748 105 Y CA 0.949 59.087 58.100 0.062 0.000 0.920 105 Y CB -1.562 36.936 38.460 0.062 0.000 1.478 105 Y HN 0.648 nan 8.280 nan 0.000 0.366 106 S N 4.817 120.357 115.700 -0.267 0.000 2.112 106 S HA 0.234 4.728 4.470 0.040 0.000 0.151 106 S C -1.258 173.195 174.600 -0.244 0.000 1.723 106 S CA -0.236 57.835 58.200 -0.215 0.000 1.263 106 S CB 1.183 64.338 63.200 -0.076 0.000 1.194 106 S HN 0.451 nan 8.310 nan 0.000 0.419 107 P HA -0.072 nan 4.420 nan 0.000 0.219 107 P C 0.973 178.162 177.300 -0.185 0.000 1.146 107 P CA 0.893 63.839 63.100 -0.256 0.000 0.808 107 P CB 0.148 31.693 31.700 -0.259 0.000 0.779 108 I N -1.124 119.333 120.570 -0.188 0.000 2.685 108 I HA -0.017 4.177 4.170 0.040 0.000 0.251 108 I C 2.418 178.567 176.117 0.052 0.000 1.102 108 I CA 0.507 61.733 61.300 -0.124 0.000 1.442 108 I CB -1.335 36.541 38.000 -0.207 0.000 1.194 108 I HN -0.092 nan 8.210 nan 0.000 0.448 109 L N 1.552 122.770 121.223 -0.009 0.000 2.362 109 L HA -0.142 4.223 4.340 0.040 0.000 0.219 109 L C 2.439 179.368 176.870 0.099 0.000 1.134 109 L CA 1.268 56.135 54.840 0.044 0.000 0.807 109 L CB -0.910 41.105 42.059 -0.073 0.000 0.927 109 L HN 0.483 nan 8.230 nan 0.000 0.447 110 E N -0.383 119.837 120.200 0.033 0.000 2.204 110 E HA -0.205 4.169 4.350 0.040 0.000 0.195 110 E C 1.399 178.012 176.600 0.021 0.000 0.990 110 E CA 0.726 57.134 56.400 0.014 0.000 0.821 110 E CB -0.075 29.616 29.700 -0.015 0.000 0.750 110 E HN 0.170 nan 8.360 nan 0.000 0.477 111 K N 0.126 120.545 120.400 0.033 0.000 2.486 111 K HA -0.039 4.305 4.320 0.040 0.000 0.194 111 K C 0.369 176.874 176.600 -0.158 0.000 1.033 111 K CA 0.616 56.860 56.287 -0.071 0.000 1.004 111 K CB -0.064 32.353 32.500 -0.138 0.000 0.798 111 K HN 0.376 nan 8.250 nan 0.000 0.495 112 Y N 0.041 120.300 120.300 -0.069 0.000 2.555 112 Y HA 0.111 4.683 4.550 0.037 0.000 0.259 112 Y C 0.420 176.262 175.900 -0.096 0.000 1.179 112 Y CA -0.642 57.413 58.100 -0.074 0.000 1.230 112 Y CB 0.452 38.863 38.460 -0.081 0.000 1.146 112 Y HN -0.353 nan 8.280 nan 0.000 0.526 113 V N 1.056 120.985 119.914 0.024 0.000 2.557 113 V HA 0.120 4.264 4.120 0.040 0.000 0.301 113 V C 1.308 177.384 176.094 -0.030 0.000 1.026 113 V CA 1.485 63.772 62.300 -0.023 0.000 1.137 113 V CB 0.084 31.897 31.823 -0.015 0.000 0.917 113 V HN 0.753 nan 8.190 nan 0.000 0.484 114 G N 4.183 112.935 108.800 -0.079 0.000 2.184 114 G HA2 -0.249 3.735 3.960 0.040 0.000 0.264 114 G HA3 -0.249 3.735 3.960 0.040 0.000 0.264 114 G C 0.213 175.196 174.900 0.139 0.000 0.975 114 G CA 0.612 45.738 45.100 0.044 0.000 0.642 114 G HN 0.624 nan 8.290 nan 0.000 0.536 115 K N -0.180 120.229 120.400 0.015 0.000 2.303 115 K HA 0.612 4.956 4.320 0.040 0.000 0.233 115 K C -0.985 175.703 176.600 0.148 0.000 1.046 115 K CA -0.987 55.370 56.287 0.116 0.000 0.895 115 K CB 1.022 33.561 32.500 0.066 0.000 1.220 115 K HN 0.044 nan 8.250 nan 0.000 0.470 116 D N 0.867 121.395 120.400 0.212 0.000 2.252 116 D HA 0.434 5.098 4.640 0.040 0.000 0.245 116 D C -0.892 175.510 176.300 0.171 0.000 1.009 116 D CA -0.353 53.756 54.000 0.181 0.000 0.870 116 D CB 1.942 42.838 40.800 0.159 0.000 1.251 116 D HN 0.318 nan 8.370 nan 0.000 0.460 117 I N 0.383 120.981 120.570 0.047 0.000 2.730 117 I HA 0.261 4.455 4.170 0.040 0.000 0.298 117 I C 0.063 176.148 176.117 -0.053 0.000 1.089 117 I CA -0.486 60.780 61.300 -0.057 0.000 1.041 117 I CB 1.988 39.748 38.000 -0.400 0.000 1.235 117 I HN 0.372 nan 8.210 nan 0.000 0.423 118 T N 3.830 118.357 114.554 -0.045 0.000 2.868 118 T HA 0.277 4.651 4.350 0.040 0.000 0.292 118 T C 1.260 175.924 174.700 -0.061 0.000 1.028 118 T CA -0.583 61.489 62.100 -0.047 0.000 1.059 118 T CB 1.114 69.953 68.868 -0.047 0.000 0.991 118 T HN 0.602 nan 8.240 nan 0.000 0.531 119 L N 0.455 121.645 121.223 -0.055 0.000 2.131 119 L HA -0.040 4.324 4.340 0.040 0.000 0.210 119 L C 2.967 179.834 176.870 -0.006 0.000 1.092 119 L CA 1.392 56.211 54.840 -0.036 0.000 0.759 119 L CB -0.500 41.536 42.059 -0.039 0.000 0.903 119 L HN 0.838 nan 8.230 nan 0.000 0.435 120 K N 0.441 120.814 120.400 -0.045 0.000 2.057 120 K HA -0.163 4.181 4.320 0.040 0.000 0.206 120 K C 2.131 178.812 176.600 0.135 0.000 1.050 120 K CA 1.299 57.590 56.287 0.007 0.000 0.935 120 K CB -0.042 32.363 32.500 -0.158 0.000 0.715 120 K HN 0.253 nan 8.250 nan 0.000 0.439 121 A N 1.291 124.134 122.820 0.038 0.000 1.969 121 A HA -0.089 4.256 4.320 0.040 0.000 0.218 121 A C 2.082 179.654 177.584 -0.020 0.000 1.169 121 A CA 0.971 53.020 52.037 0.019 0.000 0.635 121 A CB -0.452 18.521 19.000 -0.045 0.000 0.810 121 A HN 0.307 nan 8.150 nan 0.000 0.445 122 L N -0.581 120.615 121.223 -0.044 0.000 2.017 122 L HA -0.182 4.182 4.340 0.040 0.000 0.208 122 L C 2.485 179.367 176.870 0.020 0.000 1.073 122 L CA 1.456 56.263 54.840 -0.055 0.000 0.745 122 L CB -0.464 41.564 42.059 -0.052 0.000 0.894 122 L HN 0.399 nan 8.230 nan 0.000 0.432 123 I N -0.413 120.213 120.570 0.092 0.000 2.226 123 I HA -0.280 3.914 4.170 0.040 0.000 0.245 123 I C 2.418 178.596 176.117 0.102 0.000 1.100 123 I CA 1.295 62.672 61.300 0.128 0.000 1.374 123 I CB -0.379 37.776 38.000 0.259 0.000 1.057 123 I HN 0.300 nan 8.210 nan 0.000 0.413 124 E N 1.262 121.548 120.200 0.144 0.000 2.058 124 E HA -0.232 4.142 4.350 0.040 0.000 0.194 124 E C 2.386 179.081 176.600 0.158 0.000 0.997 124 E CA 1.395 57.867 56.400 0.120 0.000 0.801 124 E CB -0.267 29.538 29.700 0.175 0.000 0.746 124 E HN 0.538 nan 8.360 nan 0.000 0.450 125 A N 1.223 124.118 122.820 0.124 0.000 1.877 125 A HA -0.226 4.118 4.320 0.040 0.000 0.216 125 A C 2.313 180.002 177.584 0.175 0.000 1.186 125 A CA 1.882 54.000 52.037 0.136 0.000 0.620 125 A CB -0.729 18.264 19.000 -0.011 0.000 0.822 125 A HN 0.238 nan 8.150 nan 0.000 0.443 126 S N -1.381 114.389 115.700 0.116 0.000 2.382 126 S HA -0.151 4.343 4.470 0.040 0.000 0.228 126 S C 2.017 176.773 174.600 0.260 0.000 1.027 126 S CA 1.888 60.178 58.200 0.150 0.000 0.991 126 S CB -0.338 62.881 63.200 0.033 0.000 0.823 126 S HN 0.408 nan 8.310 nan 0.000 0.469 127 M N 0.256 119.955 119.600 0.165 0.000 2.299 127 M HA 0.111 4.615 4.480 0.040 0.000 0.264 127 M C 2.265 178.613 176.300 0.080 0.000 1.095 127 M CA 1.248 56.621 55.300 0.122 0.000 1.165 127 M CB -1.925 30.697 32.600 0.037 0.000 1.349 127 M HN 0.245 nan 8.290 nan 0.000 0.446 128 T N -0.594 114.003 114.554 0.071 0.000 2.896 128 T HA -0.048 4.326 4.350 0.040 0.000 0.263 128 T C 1.041 175.628 174.700 -0.187 0.000 1.050 128 T CA 1.115 63.175 62.100 -0.065 0.000 1.140 128 T CB -0.103 68.728 68.868 -0.062 0.000 0.877 128 T HN 0.269 nan 8.240 nan 0.000 0.457 129 Y N 0.356 120.705 120.300 0.082 0.000 2.531 129 Y HA 0.462 5.034 4.550 0.036 0.000 0.249 129 Y C 1.328 177.328 175.900 0.167 0.000 1.168 129 Y CA -0.698 57.459 58.100 0.095 0.000 1.226 129 Y CB 0.302 38.782 38.460 0.033 0.000 1.177 129 Y HN 0.005 nan 8.280 nan 0.000 0.527 130 S N 1.465 117.342 115.700 0.295 0.000 3.581 130 S HA -0.237 4.257 4.470 0.040 0.000 0.354 130 S C -0.000 174.858 174.600 0.431 0.000 1.059 130 S CA 0.639 59.048 58.200 0.349 0.000 1.060 130 S CB -1.236 62.113 63.200 0.248 0.000 0.908 130 S HN 0.600 nan 8.310 nan 0.000 0.475 131 D N 0.870 121.436 120.400 0.277 0.000 2.412 131 D HA 0.065 4.729 4.640 0.040 0.000 0.257 131 D C 1.313 177.701 176.300 0.148 0.000 1.217 131 D CA -0.056 54.012 54.000 0.113 0.000 0.897 131 D CB 0.325 41.140 40.800 0.024 0.000 1.132 131 D HN 0.412 nan 8.370 nan 0.000 0.493 132 N N 2.398 121.197 118.700 0.166 0.000 2.270 132 N HA -0.104 4.660 4.740 0.040 0.000 0.181 132 N C 1.505 177.043 175.510 0.045 0.000 1.016 132 N CA 0.854 53.997 53.050 0.155 0.000 0.870 132 N CB -0.030 38.587 38.487 0.218 0.000 0.979 132 N HN 0.437 nan 8.380 nan 0.000 0.431 133 T N 1.194 115.757 114.554 0.016 0.000 2.821 133 T HA -0.023 4.351 4.350 0.040 0.000 0.267 133 T C 2.018 176.693 174.700 -0.041 0.000 1.046 133 T CA 1.211 63.303 62.100 -0.013 0.000 1.139 133 T CB -0.205 68.645 68.868 -0.029 0.000 0.871 133 T HN 0.307 nan 8.240 nan 0.000 0.454 134 A N 1.994 124.779 122.820 -0.058 0.000 1.902 134 A HA -0.167 4.177 4.320 0.040 0.000 0.217 134 A C 2.132 179.665 177.584 -0.085 0.000 1.181 134 A CA 2.127 54.120 52.037 -0.074 0.000 0.623 134 A CB -0.945 18.017 19.000 -0.063 0.000 0.818 134 A HN 0.564 nan 8.150 nan 0.000 0.443 135 N N 0.154 118.755 118.700 -0.165 0.000 2.120 135 N HA -0.175 4.589 4.740 0.040 0.000 0.188 135 N C 1.437 176.911 175.510 -0.059 0.000 1.024 135 N CA 1.894 54.795 53.050 -0.249 0.000 0.852 135 N CB -0.266 37.774 38.487 -0.746 0.000 1.003 135 N HN 0.442 nan 8.380 nan 0.000 0.424 136 N N 0.290 119.002 118.700 0.021 0.000 2.188 136 N HA -0.096 4.668 4.740 0.040 0.000 0.184 136 N C 1.340 176.917 175.510 0.111 0.000 1.018 136 N CA 0.659 53.808 53.050 0.165 0.000 0.858 136 N CB -0.195 38.367 38.487 0.124 0.000 0.989 136 N HN 0.203 nan 8.380 nan 0.000 0.426 137 K N 1.183 121.597 120.400 0.024 0.000 2.097 137 K HA 0.086 4.430 4.320 0.040 0.000 0.205 137 K C 2.002 178.615 176.600 0.023 0.000 1.050 137 K CA 0.402 56.692 56.287 0.006 0.000 0.938 137 K CB -0.332 32.149 32.500 -0.032 0.000 0.718 137 K HN 0.242 nan 8.250 nan 0.000 0.442 138 I N 0.390 120.970 120.570 0.015 0.000 2.252 138 I HA -0.253 3.941 4.170 0.040 0.000 0.245 138 I C 2.117 178.261 176.117 0.045 0.000 1.102 138 I CA 0.879 62.191 61.300 0.019 0.000 1.385 138 I CB -0.157 37.844 38.000 0.003 0.000 1.064 138 I HN 0.028 nan 8.210 nan 0.000 0.414 139 I N 0.464 121.080 120.570 0.078 0.000 2.286 139 I HA -0.275 3.919 4.170 0.040 0.000 0.248 139 I C 2.465 178.661 176.117 0.132 0.000 1.115 139 I CA 1.145 62.506 61.300 0.102 0.000 1.392 139 I CB -0.334 37.748 38.000 0.136 0.000 1.065 139 I HN 0.132 nan 8.210 nan 0.000 0.418 140 K N 0.515 121.006 120.400 0.151 0.000 2.057 140 K HA -0.152 4.192 4.320 0.040 0.000 0.207 140 K C 1.980 178.619 176.600 0.065 0.000 1.049 140 K CA 1.203 57.556 56.287 0.111 0.000 0.931 140 K CB -0.403 32.136 32.500 0.065 0.000 0.714 140 K HN 0.284 nan 8.250 nan 0.000 0.440 141 E N 0.935 121.163 120.200 0.047 0.000 2.085 141 E HA -0.113 4.261 4.350 0.040 0.000 0.194 141 E C 2.150 178.769 176.600 0.032 0.000 0.994 141 E CA 0.774 57.193 56.400 0.031 0.000 0.801 141 E CB -0.266 29.447 29.700 0.022 0.000 0.743 141 E HN 0.337 nan 8.360 nan 0.000 0.453 142 I N -0.435 120.157 120.570 0.036 0.000 2.454 142 I HA -0.168 4.026 4.170 0.040 0.000 0.254 142 I C 1.514 177.650 176.117 0.033 0.000 1.156 142 I CA 1.178 62.496 61.300 0.030 0.000 1.433 142 I CB -0.023 37.993 38.000 0.026 0.000 1.082 142 I HN 0.263 nan 8.210 nan 0.000 0.432 143 G N 0.220 109.048 108.800 0.046 0.000 2.198 143 G HA2 0.086 4.070 3.960 0.040 0.000 0.156 143 G HA3 0.086 4.070 3.960 0.040 0.000 0.156 143 G C 0.476 175.416 174.900 0.066 0.000 1.012 143 G CA -0.407 44.722 45.100 0.047 0.000 0.692 143 G HN 0.917 nan 8.290 nan 0.000 0.492 144 G N -0.884 107.971 108.800 0.092 0.000 2.612 144 G HA2 0.131 4.115 3.960 0.040 0.000 0.686 144 G HA3 0.131 4.115 3.960 0.040 0.000 0.686 144 G C 0.660 175.586 174.900 0.044 0.000 1.274 144 G CA -0.242 44.936 45.100 0.130 0.000 0.849 144 G HN 0.743 nan 8.290 nan 0.000 0.595 145 I N 0.426 120.985 120.570 -0.018 0.000 2.248 145 I HA -0.204 3.990 4.170 0.040 0.000 0.248 145 I C 2.796 178.894 176.117 -0.031 0.000 1.107 145 I CA 2.440 63.672 61.300 -0.113 0.000 1.373 145 I CB -0.915 36.970 38.000 -0.193 0.000 1.055 145 I HN 0.672 nan 8.210 nan 0.000 0.418 146 K N 0.941 121.345 120.400 0.006 0.000 2.032 146 K HA -0.155 4.189 4.320 0.040 0.000 0.209 146 K C 1.995 178.602 176.600 0.013 0.000 1.048 146 K CA 1.087 57.384 56.287 0.017 0.000 0.927 146 K CB -0.339 32.179 32.500 0.032 0.000 0.712 146 K HN 0.119 nan 8.250 nan 0.000 0.441 147 K N 0.552 120.961 120.400 0.015 0.000 2.217 147 K HA 0.022 4.366 4.320 0.040 0.000 0.202 147 K C 2.089 178.691 176.600 0.003 0.000 1.051 147 K CA 0.730 57.024 56.287 0.012 0.000 0.952 147 K CB -0.162 32.349 32.500 0.019 0.000 0.736 147 K HN 0.008 nan 8.250 nan 0.000 0.453 148 V N 1.286 121.197 119.914 -0.005 0.000 2.358 148 V HA -0.208 3.937 4.120 0.040 0.000 0.246 148 V C 2.436 178.522 176.094 -0.013 0.000 1.047 148 V CA 1.639 63.929 62.300 -0.016 0.000 1.035 148 V CB -0.326 31.478 31.823 -0.032 0.000 0.658 148 V HN 0.283 nan 8.190 nan 0.000 0.452 149 K N -0.069 120.328 120.400 -0.005 0.000 2.148 149 K HA -0.222 4.122 4.320 0.040 0.000 0.204 149 K C 2.256 178.858 176.600 0.003 0.000 1.050 149 K CA 1.510 57.799 56.287 0.004 0.000 0.942 149 K CB -0.150 32.358 32.500 0.013 0.000 0.724 149 K HN 0.521 nan 8.250 nan 0.000 0.446 150 Q N 0.234 120.035 119.800 0.003 0.000 2.030 150 Q HA -0.246 4.118 4.340 0.040 0.000 0.204 150 Q C 2.096 178.095 176.000 -0.002 0.000 0.986 150 Q CA 1.751 57.556 55.803 0.003 0.000 0.843 150 Q CB -0.096 28.645 28.738 0.005 0.000 0.904 150 Q HN 0.108 nan 8.270 nan 0.000 0.420 151 R N 0.316 120.812 120.500 -0.006 0.000 2.120 151 R HA -0.062 4.302 4.340 0.040 0.000 0.234 151 R C 2.095 178.384 176.300 -0.019 0.000 1.123 151 R CA 1.260 57.353 56.100 -0.011 0.000 0.975 151 R CB -0.486 29.806 30.300 -0.013 0.000 0.866 151 R HN 0.381 nan 8.270 nan 0.000 0.446 152 L N -0.122 121.089 121.223 -0.021 0.000 2.093 152 L HA -0.124 4.241 4.340 0.040 0.000 0.208 152 L C 2.289 179.148 176.870 -0.017 0.000 1.085 152 L CA 1.518 56.341 54.840 -0.029 0.000 0.755 152 L CB -0.315 41.729 42.059 -0.025 0.000 0.904 152 L HN 0.162 nan 8.230 nan 0.000 0.435 153 K N 0.082 120.478 120.400 -0.007 0.000 2.057 153 K HA -0.156 4.188 4.320 0.040 0.000 0.206 153 K C 2.003 178.600 176.600 -0.005 0.000 1.050 153 K CA 1.223 57.508 56.287 -0.003 0.000 0.935 153 K CB 0.001 32.503 32.500 0.002 0.000 0.715 153 K HN 0.280 nan 8.250 nan 0.000 0.439 154 E N 0.550 120.747 120.200 -0.006 0.000 2.160 154 E HA -0.187 4.187 4.350 0.040 0.000 0.195 154 E C 1.628 178.222 176.600 -0.009 0.000 0.991 154 E CA 0.943 57.339 56.400 -0.006 0.000 0.810 154 E CB -0.055 29.641 29.700 -0.005 0.000 0.742 154 E HN 0.268 nan 8.360 nan 0.000 0.466 155 L N -0.588 120.626 121.223 -0.015 0.000 2.552 155 L HA 0.084 4.448 4.340 0.040 0.000 0.227 155 L C 1.448 178.307 176.870 -0.018 0.000 1.146 155 L CA 0.454 55.283 54.840 -0.020 0.000 0.858 155 L CB -0.023 42.017 42.059 -0.032 0.000 0.969 155 L HN 0.305 nan 8.230 nan 0.000 0.451 156 G N -0.167 108.625 108.800 -0.014 0.000 2.141 156 G HA2 -0.263 3.721 3.960 0.040 0.000 0.231 156 G HA3 -0.263 3.721 3.960 0.040 0.000 0.231 156 G C -0.040 174.852 174.900 -0.013 0.000 0.984 156 G CA 0.091 45.184 45.100 -0.011 0.000 0.660 156 G HN 0.345 nan 8.290 nan 0.000 0.525 157 D N 0.510 120.900 120.400 -0.016 0.000 2.428 157 D HA 0.468 5.133 4.640 0.040 0.000 0.221 157 D C 1.205 177.508 176.300 0.005 0.000 1.123 157 D CA -0.503 53.490 54.000 -0.013 0.000 0.869 157 D CB 0.538 41.320 40.800 -0.029 0.000 1.032 157 D HN 0.122 nan 8.370 nan 0.000 0.506 158 K N 2.700 123.107 120.400 0.012 0.000 2.373 158 K HA 0.122 4.467 4.320 0.040 0.000 0.202 158 K C 1.176 177.798 176.600 0.037 0.000 1.025 158 K CA -0.061 56.239 56.287 0.021 0.000 1.115 158 K CB 1.046 33.554 32.500 0.014 0.000 0.858 158 K HN 0.244 nan 8.250 nan 0.000 0.525 159 V N 0.858 120.802 119.914 0.050 0.000 2.521 159 V HA -0.028 4.116 4.120 0.040 0.000 0.239 159 V C 0.662 176.831 176.094 0.125 0.000 1.053 159 V CA 0.869 63.215 62.300 0.077 0.000 1.073 159 V CB -0.080 31.790 31.823 0.079 0.000 0.746 159 V HN 0.150 nan 8.190 nan 0.000 0.476 160 T N 2.813 117.459 114.554 0.153 0.000 2.822 160 T HA -0.004 4.370 4.350 0.040 0.000 0.288 160 T C 0.185 175.006 174.700 0.201 0.000 0.991 160 T CA 0.732 62.975 62.100 0.238 0.000 1.176 160 T CB -0.283 68.691 68.868 0.178 0.000 0.951 160 T HN 0.380 nan 8.240 nan 0.000 0.526 161 N N 4.466 123.327 118.700 0.269 0.000 2.804 161 N HA 0.280 5.044 4.740 0.040 0.000 0.251 161 N C -2.793 172.835 175.510 0.196 0.000 1.250 161 N CA -2.054 51.101 53.050 0.175 0.000 0.820 161 N CB 1.023 39.576 38.487 0.110 0.000 1.156 161 N HN 0.237 nan 8.380 nan 0.000 0.512 162 P HA 0.098 nan 4.420 nan 0.000 0.282 162 P C -0.027 177.314 177.300 0.068 0.000 1.262 162 P CA -0.152 63.056 63.100 0.181 0.000 0.773 162 P CB 2.129 33.903 31.700 0.124 0.000 0.879 163 V N 3.770 123.714 119.914 0.051 0.000 3.159 163 V HA 0.190 4.334 4.120 0.040 0.000 0.234 163 V C 1.114 177.219 176.094 0.019 0.000 1.313 163 V CA 0.803 63.121 62.300 0.029 0.000 1.271 163 V CB -0.018 31.829 31.823 0.040 0.000 1.053 163 V HN 0.442 nan 8.190 nan 0.000 0.476 164 R N -1.259 119.262 120.500 0.035 0.000 2.787 164 R HA 0.586 4.950 4.340 0.040 0.000 0.271 164 R C -1.269 175.059 176.300 0.048 0.000 0.993 164 R CA -0.534 55.616 56.100 0.084 0.000 0.993 164 R CB 1.493 31.872 30.300 0.132 0.000 1.155 164 R HN 0.162 nan 8.270 nan 0.000 0.486 165 Y N 0.450 120.811 120.300 0.101 0.000 2.344 165 Y HA 0.114 4.687 4.550 0.039 0.000 0.330 165 Y C 0.994 176.964 175.900 0.116 0.000 1.330 165 Y CA -0.291 57.869 58.100 0.100 0.000 1.479 165 Y CB 0.692 39.197 38.460 0.075 0.000 1.428 165 Y HN 0.275 nan 8.280 nan 0.000 0.544 166 E N 1.349 121.739 120.200 0.316 0.000 2.383 166 E HA 0.084 4.458 4.350 0.040 0.000 0.264 166 E C 0.553 177.275 176.600 0.203 0.000 1.050 166 E CA 0.149 56.690 56.400 0.235 0.000 0.896 166 E CB 1.023 30.865 29.700 0.237 0.000 0.982 166 E HN 0.621 nan 8.360 nan 0.000 0.424 167 I N -1.216 119.457 120.570 0.172 0.000 3.883 167 I HA 0.101 4.295 4.170 0.040 0.000 0.326 167 I C 1.307 177.492 176.117 0.113 0.000 1.283 167 I CA -0.023 61.354 61.300 0.127 0.000 1.161 167 I CB 0.011 38.059 38.000 0.079 0.000 1.012 167 I HN 0.313 nan 8.210 nan 0.000 0.421 168 E N 2.017 122.352 120.200 0.226 0.000 2.267 168 E HA -0.185 4.189 4.350 0.040 0.000 0.197 168 E C 2.061 178.819 176.600 0.262 0.000 0.998 168 E CA 1.507 58.121 56.400 0.356 0.000 0.830 168 E CB -0.198 29.676 29.700 0.291 0.000 0.751 168 E HN 0.702 nan 8.360 nan 0.000 0.491 169 L N -0.587 120.733 121.223 0.161 0.000 2.456 169 L HA -0.041 4.324 4.340 0.040 0.000 0.224 169 L C 1.172 178.060 176.870 0.029 0.000 1.148 169 L CA 1.370 56.269 54.840 0.097 0.000 0.825 169 L CB -0.230 41.894 42.059 0.108 0.000 0.937 169 L HN -0.052 nan 8.230 nan 0.000 0.450 170 N N -0.970 117.717 118.700 -0.022 0.000 2.398 170 N HA -0.017 4.747 4.740 0.040 0.000 0.188 170 N C -0.404 175.033 175.510 -0.122 0.000 1.122 170 N CA 0.327 53.306 53.050 -0.118 0.000 0.866 170 N CB -0.016 38.349 38.487 -0.205 0.000 0.970 170 N HN 0.438 nan 8.380 nan 0.000 0.462 171 Y N 1.010 121.355 120.300 0.074 0.000 2.714 171 Y HA 0.114 4.684 4.550 0.033 0.000 0.333 171 Y C -0.063 175.899 175.900 0.103 0.000 1.220 171 Y CA -0.898 57.251 58.100 0.081 0.000 1.513 171 Y CB -0.691 37.800 38.460 0.050 0.000 1.435 171 Y HN 0.025 nan 8.280 nan 0.000 0.489 172 Y N 1.729 122.096 120.300 0.112 0.000 2.299 172 Y HA 0.545 5.118 4.550 0.037 0.000 0.326 172 Y C -0.205 175.747 175.900 0.087 0.000 1.164 172 Y CA -0.915 57.211 58.100 0.043 0.000 1.234 172 Y CB 1.346 39.797 38.460 -0.015 0.000 1.219 172 Y HN 0.306 nan 8.280 nan 0.000 0.497 173 S N 6.747 121.964 115.700 -0.806 0.000 2.614 173 S HA 0.422 4.916 4.470 0.040 0.000 0.288 173 S C -2.321 171.614 174.600 -1.107 0.000 1.137 173 S CA -1.593 56.098 58.200 -0.848 0.000 0.992 173 S CB 1.711 64.722 63.200 -0.316 0.000 1.026 173 S HN 0.563 nan 8.310 nan 0.000 0.486 174 P HA -0.124 nan 4.420 nan 0.000 0.218 174 P C 0.527 177.595 177.300 -0.386 0.000 1.146 174 P CA 1.188 63.863 63.100 -0.709 0.000 0.813 174 P CB 0.032 31.326 31.700 -0.676 0.000 0.778 175 K N -1.813 118.385 120.400 -0.338 0.000 2.476 175 K HA 0.232 4.576 4.320 0.040 0.000 0.196 175 K C 0.284 176.790 176.600 -0.156 0.000 1.025 175 K CA -0.072 56.095 56.287 -0.200 0.000 1.138 175 K CB -0.148 32.262 32.500 -0.151 0.000 0.860 175 K HN -0.143 nan 8.250 nan 0.000 0.515 176 S N -0.059 115.536 115.700 -0.176 0.000 2.541 176 S HA 0.382 4.876 4.470 0.040 0.000 0.280 176 S C -0.359 174.205 174.600 -0.060 0.000 1.112 176 S CA -0.912 57.227 58.200 -0.103 0.000 0.925 176 S CB 1.197 64.340 63.200 -0.095 0.000 1.067 176 S HN 0.245 nan 8.310 nan 0.000 0.479 177 K N 1.609 121.991 120.400 -0.029 0.000 2.404 177 K HA 0.190 4.534 4.320 0.040 0.000 0.194 177 K C -0.020 176.580 176.600 0.000 0.000 1.023 177 K CA 0.040 56.324 56.287 -0.005 0.000 1.094 177 K CB 0.147 32.647 32.500 0.001 0.000 0.841 177 K HN 0.411 nan 8.250 nan 0.000 0.523 178 K N 2.430 122.829 120.400 -0.002 0.000 2.472 178 K HA -0.079 4.265 4.320 0.040 0.000 0.280 178 K C -0.547 176.023 176.600 -0.050 0.000 1.028 178 K CA 0.617 56.904 56.287 -0.001 0.000 1.045 178 K CB 0.256 32.764 32.500 0.013 0.000 0.902 178 K HN 0.211 nan 8.250 nan 0.000 0.478 179 D N 1.190 121.544 120.400 -0.077 0.000 2.723 179 D HA -0.145 4.519 4.640 0.040 0.000 0.236 179 D C -0.097 175.747 176.300 -0.759 0.000 1.138 179 D CA 1.411 55.211 54.000 -0.334 0.000 0.676 179 D CB -1.352 39.282 40.800 -0.277 0.000 1.069 179 D HN 0.741 nan 8.370 nan 0.000 0.430 180 T N -3.862 110.498 114.554 -0.323 0.000 2.916 180 T HA 0.746 5.120 4.350 0.040 0.000 0.292 180 T C -0.182 174.594 174.700 0.127 0.000 1.064 180 T CA -0.579 61.372 62.100 -0.247 0.000 1.011 180 T CB 3.271 72.086 68.868 -0.087 0.000 1.152 180 T HN 0.065 nan 8.240 nan 0.000 0.510 181 S N -0.277 115.557 115.700 0.222 0.000 2.688 181 S HA 0.790 5.284 4.470 0.040 0.000 0.275 181 S C -0.814 174.016 174.600 0.383 0.000 1.175 181 S CA -0.409 58.023 58.200 0.386 0.000 0.818 181 S CB 1.397 64.991 63.200 0.657 0.000 1.157 181 S HN 1.343 nan 8.310 nan 0.000 0.482 182 T N 0.263 115.031 114.554 0.357 0.000 2.945 182 T HA 0.594 4.968 4.350 0.040 0.000 0.286 182 T C -2.323 172.539 174.700 0.269 0.000 1.025 182 T CA -1.777 60.523 62.100 0.333 0.000 1.039 182 T CB 1.116 70.092 68.868 0.180 0.000 1.068 182 T HN 0.287 nan 8.240 nan 0.000 0.497 183 P HA -0.065 nan 4.420 nan 0.000 0.216 183 P C 1.582 178.799 177.300 -0.138 0.000 1.150 183 P CA 1.546 64.529 63.100 -0.195 0.000 0.843 183 P CB -0.181 31.421 31.700 -0.163 0.000 0.787 184 A N -0.137 122.570 122.820 -0.187 0.000 1.873 184 A HA -0.050 4.295 4.320 0.040 0.000 0.215 184 A C 2.330 179.643 177.584 -0.453 0.000 1.186 184 A CA 1.974 53.627 52.037 -0.641 0.000 0.616 184 A CB -1.610 17.148 19.000 -0.403 0.000 0.823 184 A HN 0.175 nan 8.150 nan 0.000 0.442 185 A N -1.476 121.257 122.820 -0.145 0.000 1.902 185 A HA -0.058 4.286 4.320 0.040 0.000 0.217 185 A C 2.062 179.639 177.584 -0.013 0.000 1.181 185 A CA 1.604 53.605 52.037 -0.059 0.000 0.623 185 A CB -0.698 18.327 19.000 0.041 0.000 0.818 185 A HN 0.553 nan 8.150 nan 0.000 0.443 186 F N 0.726 120.634 119.950 -0.069 0.000 2.146 186 F HA 0.027 4.578 4.527 0.040 0.000 0.298 186 F C 2.421 178.163 175.800 -0.097 0.000 1.096 186 F CA 1.428 59.408 58.000 -0.033 0.000 1.275 186 F CB -0.491 38.562 39.000 0.087 0.000 1.008 186 F HN 0.243 nan 8.300 nan 0.000 0.480 187 G N -0.354 108.452 108.800 0.011 0.000 2.402 187 G HA2 -0.248 3.736 3.960 0.040 0.000 0.216 187 G HA3 -0.248 3.736 3.960 0.040 0.000 0.216 187 G C 1.699 176.591 174.900 -0.012 0.000 1.162 187 G CA 0.705 45.826 45.100 0.036 0.000 0.777 187 G HN 0.279 nan 8.290 nan 0.000 0.539 188 K N -0.245 120.060 120.400 -0.158 0.000 2.148 188 K HA -0.002 4.342 4.320 0.040 0.000 0.204 188 K C 2.686 179.249 176.600 -0.061 0.000 1.050 188 K CA 1.343 57.581 56.287 -0.081 0.000 0.942 188 K CB -0.109 32.309 32.500 -0.137 0.000 0.724 188 K HN 0.181 nan 8.250 nan 0.000 0.446 189 T N 1.415 115.899 114.554 -0.117 0.000 2.857 189 T HA -0.009 4.365 4.350 0.040 0.000 0.266 189 T C 1.703 176.334 174.700 -0.116 0.000 1.048 189 T CA 0.765 62.781 62.100 -0.141 0.000 1.139 189 T CB -0.038 68.690 68.868 -0.233 0.000 0.874 189 T HN 0.092 nan 8.240 nan 0.000 0.455 190 L N 1.267 122.417 121.223 -0.121 0.000 2.046 190 L HA -0.119 4.245 4.340 0.040 0.000 0.208 190 L C 2.613 179.592 176.870 0.181 0.000 1.077 190 L CA 1.202 56.055 54.840 0.022 0.000 0.747 190 L CB -0.548 41.495 42.059 -0.025 0.000 0.896 190 L HN 0.280 nan 8.230 nan 0.000 0.432 191 N N 0.679 119.460 118.700 0.134 0.000 2.043 191 N HA -0.220 4.544 4.740 0.040 0.000 0.193 191 N C 1.724 177.278 175.510 0.074 0.000 1.037 191 N CA 1.674 54.813 53.050 0.149 0.000 0.851 191 N CB -0.009 38.545 38.487 0.113 0.000 1.027 191 N HN 0.141 nan 8.380 nan 0.000 0.422 192 K N -0.326 120.093 120.400 0.032 0.000 2.209 192 K HA -0.046 4.299 4.320 0.040 0.000 0.204 192 K C 1.902 178.501 176.600 -0.001 0.000 1.048 192 K CA 0.696 56.987 56.287 0.008 0.000 0.940 192 K CB -0.026 32.469 32.500 -0.008 0.000 0.729 192 K HN 0.290 nan 8.250 nan 0.000 0.451 193 L N -0.108 121.116 121.223 0.001 0.000 2.168 193 L HA -0.018 4.346 4.340 0.040 0.000 0.203 193 L C 2.023 178.885 176.870 -0.013 0.000 1.078 193 L CA 0.883 55.718 54.840 -0.009 0.000 0.780 193 L CB 0.074 42.123 42.059 -0.016 0.000 0.939 193 L HN 0.097 nan 8.230 nan 0.000 0.451 194 I N -1.521 119.044 120.570 -0.009 0.000 3.194 194 I HA 0.057 4.251 4.170 0.040 0.000 0.271 194 I C 2.420 178.423 176.117 -0.190 0.000 1.150 194 I CA 0.684 61.913 61.300 -0.118 0.000 1.440 194 I CB -0.118 37.756 38.000 -0.211 0.000 1.276 194 I HN -0.003 nan 8.210 nan 0.000 0.457 195 A N -0.198 122.544 122.820 -0.130 0.000 2.014 195 A HA -0.040 4.304 4.320 0.040 0.000 0.218 195 A C 1.409 178.964 177.584 -0.048 0.000 1.163 195 A CA 1.258 53.230 52.037 -0.108 0.000 0.652 195 A CB -0.342 18.673 19.000 0.025 0.000 0.808 195 A HN 0.512 nan 8.150 nan 0.000 0.449 196 N N -1.011 117.675 118.700 -0.023 0.000 2.622 196 N HA 0.264 5.028 4.740 0.040 0.000 0.293 196 N C 0.214 175.716 175.510 -0.013 0.000 1.788 196 N CA 0.254 53.296 53.050 -0.013 0.000 0.860 196 N CB 0.390 38.879 38.487 0.003 0.000 1.388 196 N HN 0.342 nan 8.380 nan 0.000 0.496 197 G N 0.388 109.174 108.800 -0.023 0.000 3.008 197 G HA2 0.222 4.206 3.960 0.040 0.000 0.181 197 G HA3 0.222 4.206 3.960 0.040 0.000 0.181 197 G C 0.353 175.244 174.900 -0.015 0.000 1.309 197 G CA -0.235 44.855 45.100 -0.017 0.000 1.009 197 G HN 0.232 nan 8.290 nan 0.000 0.584 198 K N 0.163 120.556 120.400 -0.011 0.000 2.514 198 K HA 0.310 4.654 4.320 0.040 0.000 0.207 198 K C 0.064 176.661 176.600 -0.004 0.000 1.035 198 K CA -0.278 56.004 56.287 -0.007 0.000 1.113 198 K CB 0.076 32.574 32.500 -0.004 0.000 0.846 198 K HN 0.243 nan 8.250 nan 0.000 0.491 199 L N 2.674 123.892 121.223 -0.008 0.000 2.436 199 L HA 0.086 4.450 4.340 0.040 0.000 0.265 199 L C 0.927 177.794 176.870 -0.005 0.000 1.168 199 L CA -0.350 54.491 54.840 0.001 0.000 0.815 199 L CB 1.015 43.073 42.059 -0.002 0.000 1.109 199 L HN 0.254 nan 8.230 nan 0.000 0.462 200 S N 1.251 116.954 115.700 0.005 0.000 2.617 200 S HA 0.071 4.565 4.470 0.040 0.000 0.259 200 S C 0.864 175.447 174.600 -0.029 0.000 1.301 200 S CA -0.519 57.676 58.200 -0.008 0.000 0.984 200 S CB 1.131 64.334 63.200 0.004 0.000 0.954 200 S HN 0.724 nan 8.310 nan 0.000 0.572 201 K N 0.545 120.917 120.400 -0.047 0.000 2.097 201 K HA -0.159 4.185 4.320 0.040 0.000 0.206 201 K C 1.657 178.194 176.600 -0.105 0.000 1.049 201 K CA 1.750 57.996 56.287 -0.068 0.000 0.933 201 K CB -0.334 32.126 32.500 -0.067 0.000 0.717 201 K HN 0.672 nan 8.250 nan 0.000 0.442 202 E N 0.703 120.810 120.200 -0.155 0.000 2.028 202 E HA -0.130 4.244 4.350 0.040 0.000 0.191 202 E C 1.902 178.355 176.600 -0.245 0.000 0.988 202 E CA 1.380 57.575 56.400 -0.342 0.000 0.799 202 E CB -0.189 29.169 29.700 -0.569 0.000 0.755 202 E HN 0.317 nan 8.360 nan 0.000 0.447 203 N N 0.480 119.153 118.700 -0.045 0.000 2.120 203 N HA -0.171 4.593 4.740 0.040 0.000 0.188 203 N C 1.578 177.172 175.510 0.140 0.000 1.024 203 N CA 1.117 54.263 53.050 0.160 0.000 0.852 203 N CB -0.180 38.401 38.487 0.157 0.000 1.003 203 N HN 0.077 nan 8.380 nan 0.000 0.424 204 K N 0.847 121.264 120.400 0.028 0.000 2.097 204 K HA -0.076 4.268 4.320 0.040 0.000 0.206 204 K C 1.534 178.114 176.600 -0.033 0.000 1.049 204 K CA 1.086 57.360 56.287 -0.022 0.000 0.933 204 K CB 0.205 32.668 32.500 -0.062 0.000 0.717 204 K HN -0.088 nan 8.250 nan 0.000 0.442 205 K N 0.180 120.559 120.400 -0.036 0.000 2.057 205 K HA -0.123 4.221 4.320 0.040 0.000 0.206 205 K C 1.917 178.531 176.600 0.022 0.000 1.050 205 K CA 1.044 57.305 56.287 -0.044 0.000 0.935 205 K CB -0.627 31.827 32.500 -0.078 0.000 0.715 205 K HN 0.181 nan 8.250 nan 0.000 0.439 206 F N 2.054 121.959 119.950 -0.075 0.000 2.046 206 F HA -0.237 4.314 4.527 0.040 0.000 0.297 206 F C 2.074 177.895 175.800 0.035 0.000 1.123 206 F CA 1.198 59.206 58.000 0.014 0.000 1.199 206 F CB -0.725 38.350 39.000 0.125 0.000 0.972 206 F HN -0.048 nan 8.300 nan 0.000 0.474 207 L N 0.510 121.639 121.223 -0.157 0.000 1.989 207 L HA -0.204 4.160 4.340 0.040 0.000 0.211 207 L C 2.295 179.073 176.870 -0.153 0.000 1.071 207 L CA 1.881 56.585 54.840 -0.228 0.000 0.749 207 L CB -1.065 40.964 42.059 -0.050 0.000 0.890 207 L HN 0.303 nan 8.230 nan 0.000 0.431 208 L N -0.828 120.340 121.223 -0.092 0.000 2.083 208 L HA -0.213 4.151 4.340 0.040 0.000 0.209 208 L C 2.175 179.014 176.870 -0.052 0.000 1.083 208 L CA 1.195 56.003 54.840 -0.053 0.000 0.752 208 L CB -0.785 41.232 42.059 -0.070 0.000 0.899 208 L HN 0.299 nan 8.230 nan 0.000 0.433 209 D N 0.059 120.412 120.400 -0.079 0.000 2.144 209 D HA -0.135 4.529 4.640 0.040 0.000 0.200 209 D C 2.391 178.645 176.300 -0.076 0.000 0.978 209 D CA 1.040 55.003 54.000 -0.062 0.000 0.833 209 D CB -0.108 40.672 40.800 -0.033 0.000 0.961 209 D HN 0.268 nan 8.370 nan 0.000 0.470 210 L N -0.085 121.049 121.223 -0.149 0.000 2.046 210 L HA -0.125 4.239 4.340 0.040 0.000 0.208 210 L C 2.514 179.346 176.870 -0.063 0.000 1.077 210 L CA 0.909 55.666 54.840 -0.139 0.000 0.747 210 L CB -0.312 41.600 42.059 -0.245 0.000 0.896 210 L HN 0.028 nan 8.230 nan 0.000 0.432 211 M N -0.873 118.706 119.600 -0.033 0.000 2.254 211 M HA -0.174 4.330 4.480 0.040 0.000 0.265 211 M C 2.240 178.560 176.300 0.034 0.000 1.066 211 M CA 1.525 56.841 55.300 0.027 0.000 1.123 211 M CB -0.228 32.430 32.600 0.095 0.000 1.388 211 M HN 0.218 nan 8.290 nan 0.000 0.425 212 L N 0.151 121.388 121.223 0.023 0.000 2.056 212 L HA -0.188 4.176 4.340 0.040 0.000 0.207 212 L C 1.869 178.742 176.870 0.005 0.000 1.078 212 L CA 0.917 55.771 54.840 0.023 0.000 0.749 212 L CB -0.533 41.525 42.059 -0.001 0.000 0.901 212 L HN 0.367 nan 8.230 nan 0.000 0.433 213 N N -0.102 118.591 118.700 -0.012 0.000 2.398 213 N HA -0.051 4.714 4.740 0.040 0.000 0.188 213 N C 0.373 175.861 175.510 -0.037 0.000 1.122 213 N CA 0.070 53.108 53.050 -0.019 0.000 0.866 213 N CB -0.434 38.043 38.487 -0.016 0.000 0.970 213 N HN 0.270 nan 8.380 nan 0.000 0.462 214 N N 2.096 120.771 118.700 -0.041 0.000 2.447 214 N HA -0.052 4.712 4.740 0.040 0.000 0.263 214 N C 0.747 176.224 175.510 -0.054 0.000 1.226 214 N CA 0.273 53.284 53.050 -0.065 0.000 0.906 214 N CB 0.721 39.183 38.487 -0.042 0.000 1.060 214 N HN -0.220 nan 8.380 nan 0.000 0.468 215 K N 1.956 122.311 120.400 -0.075 0.000 2.361 215 K HA 0.112 4.456 4.320 0.040 0.000 0.196 215 K C 1.199 177.774 176.600 -0.042 0.000 1.039 215 K CA 0.357 56.613 56.287 -0.051 0.000 1.001 215 K CB -0.052 32.417 32.500 -0.052 0.000 0.795 215 K HN 0.542 nan 8.250 nan 0.000 0.495 216 S N 0.468 116.138 115.700 -0.051 0.000 2.469 216 S HA -0.074 4.420 4.470 0.040 0.000 0.238 216 S C 1.685 176.268 174.600 -0.029 0.000 0.998 216 S CA 1.175 59.354 58.200 -0.035 0.000 0.957 216 S CB -0.079 63.102 63.200 -0.031 0.000 0.764 216 S HN 0.487 nan 8.310 nan 0.000 0.514 217 G N 0.624 109.408 108.800 -0.025 0.000 3.189 217 G HA2 0.068 4.052 3.960 0.040 0.000 0.225 217 G HA3 0.068 4.052 3.960 0.040 0.000 0.225 217 G C 0.485 175.374 174.900 -0.019 0.000 1.159 217 G CA -0.215 44.872 45.100 -0.022 0.000 0.763 217 G HN 0.260 nan 8.290 nan 0.000 0.549 218 D N 1.034 121.424 120.400 -0.018 0.000 2.182 218 D HA -0.118 4.546 4.640 0.040 0.000 0.201 218 D C 2.723 179.013 176.300 -0.017 0.000 0.986 218 D CA 1.717 55.708 54.000 -0.014 0.000 0.847 218 D CB -0.037 40.756 40.800 -0.012 0.000 0.942 218 D HN 0.448 nan 8.370 nan 0.000 0.467 219 T N -2.654 111.887 114.554 -0.021 0.000 3.107 219 T HA 0.211 4.585 4.350 0.040 0.000 0.249 219 T C 1.502 176.183 174.700 -0.033 0.000 1.096 219 T CA -0.016 62.071 62.100 -0.023 0.000 1.012 219 T CB 0.130 68.984 68.868 -0.022 0.000 0.977 219 T HN 0.008 nan 8.240 nan 0.000 0.527 220 L N -0.459 120.743 121.223 -0.034 0.000 2.617 220 L HA 0.518 4.882 4.340 0.040 0.000 0.193 220 L C 2.182 179.026 176.870 -0.044 0.000 1.655 220 L CA -0.770 54.044 54.840 -0.045 0.000 3.079 220 L CB -0.360 41.673 42.059 -0.043 0.000 2.896 220 L HN -0.079 nan 8.230 nan 0.000 0.876 221 I N 0.246 120.790 120.570 -0.042 0.000 2.163 221 I HA -0.296 3.898 4.170 0.040 0.000 0.243 221 I C 2.489 178.591 176.117 -0.024 0.000 1.085 221 I CA 1.604 62.881 61.300 -0.039 0.000 1.347 221 I CB -0.318 37.657 38.000 -0.041 0.000 1.044 221 I HN 0.426 nan 8.210 nan 0.000 0.408 222 K N 0.119 120.512 120.400 -0.012 0.000 2.211 222 K HA -0.262 4.082 4.320 0.040 0.000 0.204 222 K C 1.580 178.170 176.600 -0.015 0.000 1.047 222 K CA 1.871 58.157 56.287 -0.001 0.000 0.935 222 K CB -0.304 32.200 32.500 0.007 0.000 0.728 222 K HN 0.341 nan 8.250 nan 0.000 0.452 223 D N -0.256 120.129 120.400 -0.025 0.000 2.234 223 D HA -0.054 4.610 4.640 0.040 0.000 0.205 223 D C 1.844 178.120 176.300 -0.040 0.000 0.962 223 D CA 0.988 54.971 54.000 -0.028 0.000 0.855 223 D CB 0.124 40.909 40.800 -0.026 0.000 0.951 223 D HN 0.215 nan 8.370 nan 0.000 0.500 224 G N 0.049 108.820 108.800 -0.048 0.000 2.595 224 G HA2 0.086 4.070 3.960 0.040 0.000 0.213 224 G HA3 0.086 4.070 3.960 0.040 0.000 0.213 224 G C 0.712 175.556 174.900 -0.092 0.000 1.141 224 G CA 0.538 45.601 45.100 -0.061 0.000 0.806 224 G HN 0.273 nan 8.290 nan 0.000 0.530 225 V N -1.015 118.838 119.914 -0.102 0.000 3.003 225 V HA 0.534 4.678 4.120 0.040 0.000 0.305 225 V C -2.230 173.687 176.094 -0.295 0.000 1.078 225 V CA -2.226 59.950 62.300 -0.206 0.000 1.083 225 V CB 0.969 32.712 31.823 -0.135 0.000 1.039 225 V HN -0.042 nan 8.190 nan 0.000 0.481 226 P HA 0.149 nan 4.420 nan 0.000 0.270 226 P C 0.402 177.558 177.300 -0.239 0.000 1.227 226 P CA -0.265 62.570 63.100 -0.441 0.000 0.788 226 P CB 0.345 31.654 31.700 -0.652 0.000 0.926 227 K N 1.012 121.356 120.400 -0.094 0.000 2.365 227 K HA -0.080 4.264 4.320 0.040 0.000 0.199 227 K C 0.741 177.389 176.600 0.079 0.000 1.045 227 K CA 1.230 57.515 56.287 -0.003 0.000 0.962 227 K CB -0.495 32.005 32.500 -0.001 0.000 0.759 227 K HN 0.377 nan 8.250 nan 0.000 0.469 228 D N -0.568 119.925 120.400 0.155 0.000 2.347 228 D HA -0.090 4.574 4.640 0.040 0.000 0.215 228 D C -0.003 176.521 176.300 0.374 0.000 0.976 228 D CA 0.415 54.564 54.000 0.248 0.000 0.884 228 D CB 0.050 41.011 40.800 0.269 0.000 0.915 228 D HN 0.036 nan 8.370 nan 0.000 0.526 229 Y N 1.299 121.617 120.300 0.030 0.000 2.304 229 Y HA 0.276 4.850 4.550 0.040 0.000 0.328 229 Y C 1.106 177.042 175.900 0.060 0.000 1.123 229 Y CA -0.758 57.370 58.100 0.047 0.000 1.218 229 Y CB 0.666 39.145 38.460 0.032 0.000 1.207 229 Y HN -0.427 nan 8.280 nan 0.000 0.495 230 K N 2.390 122.919 120.400 0.214 0.000 2.156 230 K HA 0.593 4.937 4.320 0.040 0.000 0.271 230 K C -1.273 175.476 176.600 0.249 0.000 0.995 230 K CA -0.757 55.637 56.287 0.178 0.000 0.890 230 K CB 1.787 34.343 32.500 0.095 0.000 1.073 230 K HN 0.332 nan 8.250 nan 0.000 0.454 231 V N 2.197 122.220 119.914 0.181 0.000 2.407 231 V HA 0.341 4.485 4.120 0.040 0.000 0.291 231 V C -0.459 175.727 176.094 0.153 0.000 1.018 231 V CA -0.982 61.415 62.300 0.162 0.000 0.842 231 V CB 1.417 33.298 31.823 0.098 0.000 0.996 231 V HN 0.852 nan 8.190 nan 0.000 0.426 232 A N 4.783 127.734 122.820 0.219 0.000 2.280 232 A HA 0.725 5.069 4.320 0.040 0.000 0.320 232 A C -0.223 177.456 177.584 0.158 0.000 1.366 232 A CA -0.437 51.724 52.037 0.206 0.000 0.938 232 A CB 0.178 19.376 19.000 0.329 0.000 1.157 232 A HN 0.867 nan 8.150 nan 0.000 0.536 233 D N 1.555 122.007 120.400 0.086 0.000 2.493 233 D HA 0.626 5.290 4.640 0.040 0.000 0.239 233 D C -0.959 175.367 176.300 0.043 0.000 1.049 233 D CA -0.732 53.294 54.000 0.043 0.000 1.008 233 D CB 1.762 42.568 40.800 0.009 0.000 1.398 233 D HN 0.155 nan 8.370 nan 0.000 0.513 234 K N 0.496 120.916 120.400 0.033 0.000 2.613 234 K HA 0.338 4.682 4.320 0.040 0.000 0.248 234 K C -0.879 175.728 176.600 0.012 0.000 0.959 234 K CA -0.459 55.849 56.287 0.034 0.000 0.855 234 K CB 1.329 33.872 32.500 0.072 0.000 1.143 234 K HN 0.526 nan 8.250 nan 0.000 0.437 235 S N 1.431 117.123 115.700 -0.014 0.000 2.681 235 S HA 0.899 5.393 4.470 0.040 0.000 0.270 235 S C 0.280 174.847 174.600 -0.055 0.000 1.209 235 S CA -0.323 57.859 58.200 -0.030 0.000 0.988 235 S CB 1.476 64.654 63.200 -0.037 0.000 1.006 235 S HN 0.748 nan 8.310 nan 0.000 0.558 236 G N -0.656 108.104 108.800 -0.066 0.000 2.703 236 G HA2 0.536 4.520 3.960 0.040 0.000 0.294 236 G HA3 0.536 4.520 3.960 0.040 0.000 0.294 236 G C -2.067 172.772 174.900 -0.102 0.000 1.451 236 G CA -0.698 44.343 45.100 -0.097 0.000 0.869 236 G HN 0.808 nan 8.290 nan 0.000 0.516 237 Q N 0.302 120.034 119.800 -0.113 0.000 2.263 237 Q HA 0.632 4.997 4.340 0.040 0.000 0.262 237 Q C -0.263 175.669 176.000 -0.113 0.000 0.984 237 Q CA -0.706 55.033 55.803 -0.106 0.000 0.813 237 Q CB 2.019 30.699 28.738 -0.096 0.000 1.299 237 Q HN 1.039 nan 8.270 nan 0.000 0.428 238 A N 3.327 126.080 122.820 -0.111 0.000 2.249 238 A HA 0.414 4.758 4.320 0.040 0.000 0.281 238 A C 0.644 178.182 177.584 -0.077 0.000 1.127 238 A CA -0.323 51.654 52.037 -0.101 0.000 0.833 238 A CB 0.269 19.209 19.000 -0.099 0.000 1.140 238 A HN 0.934 nan 8.150 nan 0.000 0.502 239 I N -0.544 119.969 120.570 -0.094 0.000 2.716 239 I HA -0.027 4.168 4.170 0.040 0.000 0.259 239 I C 1.130 177.237 176.117 -0.017 0.000 1.172 239 I CA 1.379 62.617 61.300 -0.104 0.000 1.478 239 I CB -0.120 37.731 38.000 -0.248 0.000 1.104 239 I HN 0.780 nan 8.210 nan 0.000 0.439 240 T N -3.876 110.726 114.554 0.079 0.000 2.942 240 T HA 0.382 4.756 4.350 0.040 0.000 0.289 240 T C -0.032 174.840 174.700 0.286 0.000 1.044 240 T CA -0.515 61.657 62.100 0.120 0.000 1.023 240 T CB 1.307 70.313 68.868 0.230 0.000 1.123 240 T HN 0.188 nan 8.240 nan 0.000 0.512 241 Y N -0.236 120.142 120.300 0.130 0.000 3.721 241 Y HA -0.153 4.423 4.550 0.042 0.000 0.218 241 Y C 1.481 177.449 175.900 0.114 0.000 1.188 241 Y CA 0.861 59.051 58.100 0.150 0.000 1.607 241 Y CB -2.586 36.030 38.460 0.261 0.000 1.496 241 Y HN 1.577 nan 8.280 nan 0.000 0.626 242 A N -1.324 121.578 122.820 0.137 0.000 2.783 242 A HA -0.248 4.096 4.320 0.040 0.000 0.292 242 A C 0.851 178.484 177.584 0.082 0.000 1.495 242 A CA 0.994 53.082 52.037 0.085 0.000 0.787 242 A CB -1.720 17.334 19.000 0.089 0.000 1.017 242 A HN 0.686 nan 8.150 nan 0.000 0.516 243 S N -0.206 115.538 115.700 0.072 0.000 2.465 243 S HA 0.355 4.849 4.470 0.040 0.000 0.307 243 S C 0.390 174.957 174.600 -0.055 0.000 1.187 243 S CA 0.286 58.476 58.200 -0.017 0.000 1.141 243 S CB 0.066 63.193 63.200 -0.121 0.000 1.108 243 S HN 0.679 nan 8.310 nan 0.000 0.525 244 R N 3.697 124.173 120.500 -0.039 0.000 2.476 244 R HA 0.450 4.814 4.340 0.040 0.000 0.305 244 R C -1.097 175.172 176.300 -0.051 0.000 0.965 244 R CA -0.431 55.637 56.100 -0.053 0.000 0.867 244 R CB 0.353 30.630 30.300 -0.039 0.000 1.176 244 R HN 0.426 nan 8.270 nan 0.000 0.447 245 N N 1.917 120.586 118.700 -0.052 0.000 2.380 245 N HA 0.429 5.194 4.740 0.040 0.000 0.290 245 N C -1.652 173.863 175.510 0.008 0.000 1.236 245 N CA -0.697 52.364 53.050 0.020 0.000 0.780 245 N CB 1.975 40.475 38.487 0.022 0.000 1.438 245 N HN 0.509 nan 8.380 nan 0.000 0.491 246 D N 0.137 120.551 120.400 0.023 0.000 2.931 246 D HA 0.351 5.015 4.640 0.040 0.000 0.215 246 D C -1.410 174.867 176.300 -0.038 0.000 1.297 246 D CA -0.420 53.572 54.000 -0.014 0.000 0.892 246 D CB 1.473 42.249 40.800 -0.041 0.000 1.642 246 D HN 0.272 nan 8.370 nan 0.000 0.560 247 V N 0.469 120.367 119.914 -0.026 0.000 2.769 247 V HA 1.094 5.239 4.120 0.040 0.000 0.312 247 V C -0.571 175.439 176.094 -0.140 0.000 1.061 247 V CA -0.459 61.793 62.300 -0.080 0.000 0.931 247 V CB 1.200 33.046 31.823 0.038 0.000 1.010 247 V HN 0.833 nan 8.190 nan 0.000 0.433 248 A N 2.783 125.433 122.820 -0.283 0.000 2.601 248 A HA 0.865 5.209 4.320 0.040 0.000 0.291 248 A C -1.739 175.516 177.584 -0.548 0.000 1.075 248 A CA -0.537 51.328 52.037 -0.287 0.000 0.671 248 A CB 1.510 20.440 19.000 -0.117 0.000 1.277 248 A HN 0.915 nan 8.150 nan 0.000 0.417 249 F N 0.867 120.777 119.950 -0.067 0.000 2.375 249 F HA 0.538 5.089 4.527 0.040 0.000 0.361 249 F C 0.089 175.729 175.800 -0.266 0.000 1.117 249 F CA -0.526 57.349 58.000 -0.209 0.000 1.037 249 F CB 2.053 40.972 39.000 -0.134 0.000 1.192 249 F HN 0.295 nan 8.300 nan 0.000 0.452 250 V N 4.154 123.907 119.914 -0.268 0.000 2.427 250 V HA 0.312 4.456 4.120 0.040 0.000 0.286 250 V C -0.942 174.896 176.094 -0.427 0.000 1.034 250 V CA -1.002 61.188 62.300 -0.184 0.000 0.893 250 V CB 1.215 32.979 31.823 -0.099 0.000 0.982 250 V HN 0.473 nan 8.190 nan 0.000 0.452 251 Y N 5.207 125.445 120.300 -0.103 0.000 2.464 251 Y HA 0.459 5.032 4.550 0.040 0.000 0.326 251 Y C -2.332 173.339 175.900 -0.382 0.000 0.969 251 Y CA -2.805 55.187 58.100 -0.180 0.000 1.270 251 Y CB 1.273 39.674 38.460 -0.099 0.000 1.103 251 Y HN 0.498 nan 8.280 nan 0.000 0.491 252 P HA 0.002 nan 4.420 nan 0.000 0.272 252 P C -0.300 176.756 177.300 -0.406 0.000 1.230 252 P CA -0.662 61.852 63.100 -0.976 0.000 0.788 252 P CB 0.787 32.086 31.700 -0.669 0.000 0.949 253 K N 1.626 121.856 120.400 -0.284 0.000 2.419 253 K HA 0.166 4.510 4.320 0.040 0.000 0.282 253 K C 1.081 177.652 176.600 -0.047 0.000 1.056 253 K CA 1.153 57.405 56.287 -0.058 0.000 1.035 253 K CB -0.959 31.570 32.500 0.050 0.000 0.921 253 K HN 0.810 nan 8.250 nan 0.000 0.472 254 G N 2.860 111.640 108.800 -0.034 0.000 2.254 254 G HA2 -0.271 3.713 3.960 0.040 0.000 0.225 254 G HA3 -0.271 3.713 3.960 0.040 0.000 0.225 254 G C 0.017 174.903 174.900 -0.024 0.000 1.003 254 G CA 0.110 45.197 45.100 -0.022 0.000 0.622 254 G HN 0.608 nan 8.290 nan 0.000 0.507 255 Q N 0.777 120.554 119.800 -0.039 0.000 2.256 255 Q HA 0.645 5.009 4.340 0.040 0.000 0.257 255 Q C 1.410 177.427 176.000 0.028 0.000 0.936 255 Q CA 0.189 55.977 55.803 -0.024 0.000 0.903 255 Q CB 1.303 30.004 28.738 -0.062 0.000 1.263 255 Q HN 0.471 nan 8.270 nan 0.000 0.440 256 S N 1.720 117.444 115.700 0.041 0.000 2.502 256 S HA 0.132 4.626 4.470 0.040 0.000 0.215 256 S C -0.188 174.510 174.600 0.162 0.000 1.009 256 S CA -0.223 58.030 58.200 0.089 0.000 0.908 256 S CB 0.289 63.504 63.200 0.026 0.000 0.801 256 S HN 0.589 nan 8.310 nan 0.000 0.505 257 E N 3.826 124.065 120.200 0.065 0.000 2.289 257 E HA 0.399 4.773 4.350 0.040 0.000 0.278 257 E C -2.462 174.078 176.600 -0.100 0.000 1.032 257 E CA -2.249 54.159 56.400 0.012 0.000 0.854 257 E CB 0.773 30.457 29.700 -0.028 0.000 1.046 257 E HN 0.319 nan 8.360 nan 0.000 0.409 258 P HA 0.196 nan 4.420 nan 0.000 0.279 258 P C -0.507 176.574 177.300 -0.364 0.000 1.252 258 P CA -0.317 62.410 63.100 -0.622 0.000 0.811 258 P CB 0.992 32.273 31.700 -0.699 0.000 1.035 259 I N 1.470 121.781 120.570 -0.432 0.000 2.312 259 I HA 0.149 4.343 4.170 0.040 0.000 0.290 259 I C 0.248 176.151 176.117 -0.356 0.000 1.008 259 I CA -1.026 60.006 61.300 -0.447 0.000 1.226 259 I CB 1.402 39.021 38.000 -0.635 0.000 1.371 259 I HN 0.007 nan 8.210 nan 0.000 0.468 260 V N 7.570 127.322 119.914 -0.270 0.000 2.521 260 V HA 0.123 4.267 4.120 0.040 0.000 0.286 260 V C -0.093 175.822 176.094 -0.299 0.000 1.034 260 V CA -0.191 61.936 62.300 -0.288 0.000 1.045 260 V CB 1.168 32.910 31.823 -0.136 0.000 0.974 260 V HN 0.399 nan 8.190 nan 0.000 0.480 261 L N 6.915 127.949 121.223 -0.315 0.000 2.404 261 L HA 0.636 5.000 4.340 0.040 0.000 0.272 261 L C -0.662 176.079 176.870 -0.215 0.000 0.980 261 L CA -0.021 54.680 54.840 -0.232 0.000 0.836 261 L CB 1.938 43.877 42.059 -0.200 0.000 1.238 261 L HN 0.399 nan 8.230 nan 0.000 0.408 262 V N 6.938 126.739 119.914 -0.188 0.000 2.357 262 V HA 0.511 4.656 4.120 0.040 0.000 0.284 262 V C -0.068 175.802 176.094 -0.373 0.000 1.018 262 V CA -0.276 61.841 62.300 -0.304 0.000 0.841 262 V CB 1.503 33.124 31.823 -0.336 0.000 0.991 262 V HN 0.608 nan 8.190 nan 0.000 0.437 263 I N 5.874 126.244 120.570 -0.335 0.000 2.411 263 I HA 0.472 4.666 4.170 0.040 0.000 0.284 263 I C -1.130 174.885 176.117 -0.170 0.000 1.012 263 I CA -0.212 60.936 61.300 -0.253 0.000 1.119 263 I CB 1.323 39.239 38.000 -0.140 0.000 1.261 263 I HN 0.355 nan 8.210 nan 0.000 0.448 264 F N 3.874 123.558 119.950 -0.443 0.000 2.458 264 F HA 0.633 5.185 4.527 0.042 0.000 0.336 264 F C 0.579 175.956 175.800 -0.706 0.000 1.114 264 F CA -1.185 56.432 58.000 -0.639 0.000 0.987 264 F CB 2.097 40.477 39.000 -1.033 0.000 1.130 264 F HN 0.334 nan 8.300 nan 0.000 0.458 265 T N 0.643 115.125 114.554 -0.120 0.000 2.903 265 T HA 0.816 5.191 4.350 0.040 0.000 0.299 265 T C -1.024 173.816 174.700 0.233 0.000 1.093 265 T CA -0.769 61.380 62.100 0.083 0.000 1.002 265 T CB 2.751 71.639 68.868 0.033 0.000 1.127 265 T HN 0.660 nan 8.240 nan 0.000 0.488 266 N N -0.156 118.759 118.700 0.358 0.000 3.020 266 N HA 0.536 5.300 4.740 0.040 0.000 0.248 266 N C -1.691 174.031 175.510 0.352 0.000 1.480 266 N CA -1.031 52.199 53.050 0.301 0.000 0.874 266 N CB 1.327 39.971 38.487 0.261 0.000 1.433 266 N HN 0.781 nan 8.380 nan 0.000 0.530 267 K N -1.098 119.507 120.400 0.341 0.000 2.331 267 K HA 0.428 4.772 4.320 0.040 0.000 0.238 267 K C -0.400 176.446 176.600 0.410 0.000 1.058 267 K CA -0.792 55.689 56.287 0.324 0.000 0.871 267 K CB 1.106 33.721 32.500 0.191 0.000 1.292 267 K HN 0.455 nan 8.250 nan 0.000 0.470 268 D N 0.369 120.965 120.400 0.327 0.000 2.289 268 D HA -0.003 4.661 4.640 0.040 0.000 0.207 268 D C -0.359 176.147 176.300 0.343 0.000 0.966 268 D CA 0.980 55.177 54.000 0.329 0.000 0.868 268 D CB 0.233 41.183 40.800 0.251 0.000 0.943 268 D HN 0.284 nan 8.370 nan 0.000 0.514 269 N N 0.714 119.544 118.700 0.217 0.000 2.362 269 N HA 0.061 4.826 4.740 0.040 0.000 0.298 269 N C 0.906 176.246 175.510 -0.284 0.000 1.048 269 N CA -0.330 52.740 53.050 0.033 0.000 0.858 269 N CB 2.523 41.013 38.487 0.004 0.000 1.218 269 N HN -0.134 nan 8.380 nan 0.000 0.488 270 K N 0.949 120.923 120.400 -0.711 0.000 2.089 270 K HA -0.174 4.170 4.320 0.040 0.000 0.210 270 K C 1.139 177.448 176.600 -0.485 0.000 1.048 270 K CA 1.878 57.493 56.287 -1.119 0.000 0.926 270 K CB 0.073 32.142 32.500 -0.718 0.000 0.714 270 K HN 0.602 nan 8.250 nan 0.000 0.448 271 S N -0.160 115.389 115.700 -0.252 0.000 2.557 271 S HA 0.098 4.592 4.470 0.040 0.000 0.223 271 S C -0.230 174.323 174.600 -0.078 0.000 0.969 271 S CA -0.658 57.462 58.200 -0.133 0.000 0.927 271 S CB 0.082 63.230 63.200 -0.088 0.000 0.806 271 S HN 0.126 nan 8.310 nan 0.000 0.489 272 D N 2.954 123.312 120.400 -0.069 0.000 2.478 272 D HA 0.199 4.863 4.640 0.040 0.000 0.234 272 D C -0.058 176.242 176.300 0.001 0.000 1.154 272 D CA 0.747 54.742 54.000 -0.009 0.000 0.874 272 D CB 0.544 41.364 40.800 0.035 0.000 1.198 272 D HN 0.362 nan 8.370 nan 0.000 0.455 273 K N 2.387 122.794 120.400 0.012 0.000 2.138 273 K HA 0.424 4.768 4.320 0.040 0.000 0.263 273 K C -2.148 174.468 176.600 0.027 0.000 0.965 273 K CA -1.447 54.847 56.287 0.011 0.000 0.868 273 K CB 1.649 34.154 32.500 0.008 0.000 1.083 273 K HN 0.271 nan 8.250 nan 0.000 0.443 274 P HA 0.148 nan 4.420 nan 0.000 0.282 274 P C -1.279 176.032 177.300 0.018 0.000 1.259 274 P CA -0.586 62.526 63.100 0.021 0.000 0.826 274 P CB 0.807 32.509 31.700 0.003 0.000 1.064 275 N N 1.248 119.959 118.700 0.018 0.000 2.443 275 N HA 0.106 4.870 4.740 0.040 0.000 0.269 275 N C 0.296 175.768 175.510 -0.063 0.000 0.985 275 N CA -0.186 52.882 53.050 0.029 0.000 0.921 275 N CB 0.485 39.070 38.487 0.164 0.000 1.195 275 N HN 0.107 nan 8.380 nan 0.000 0.492 276 D N 1.789 122.162 120.400 -0.046 0.000 2.178 276 D HA -0.121 4.544 4.640 0.040 0.000 0.201 276 D C 1.289 177.524 176.300 -0.109 0.000 0.980 276 D CA 0.923 54.879 54.000 -0.074 0.000 0.842 276 D CB 0.419 41.193 40.800 -0.044 0.000 0.948 276 D HN 0.446 nan 8.370 nan 0.000 0.472 277 K N 0.542 120.900 120.400 -0.069 0.000 2.286 277 K HA -0.131 4.213 4.320 0.040 0.000 0.203 277 K C 1.949 178.385 176.600 -0.273 0.000 1.045 277 K CA 0.195 56.450 56.287 -0.053 0.000 0.935 277 K CB -0.476 32.106 32.500 0.136 0.000 0.737 277 K HN 0.225 nan 8.250 nan 0.000 0.460 278 L N 0.782 121.630 121.223 -0.625 0.000 2.046 278 L HA -0.113 4.251 4.340 0.040 0.000 0.208 278 L C 1.983 178.626 176.870 -0.378 0.000 1.077 278 L CA 1.545 55.838 54.840 -0.911 0.000 0.747 278 L CB -0.256 41.289 42.059 -0.857 0.000 0.896 278 L HN 0.077 nan 8.230 nan 0.000 0.432 279 I N -1.433 118.993 120.570 -0.240 0.000 2.353 279 I HA -0.211 3.983 4.170 0.040 0.000 0.248 279 I C 2.627 178.675 176.117 -0.115 0.000 1.119 279 I CA 1.168 62.379 61.300 -0.149 0.000 1.417 279 I CB -0.448 37.486 38.000 -0.111 0.000 1.078 279 I HN 0.320 nan 8.210 nan 0.000 0.421 280 S N 0.683 116.320 115.700 -0.105 0.000 2.359 280 S HA -0.231 4.263 4.470 0.040 0.000 0.224 280 S C 1.956 176.516 174.600 -0.067 0.000 1.035 280 S CA 1.658 59.816 58.200 -0.071 0.000 1.018 280 S CB -0.210 62.959 63.200 -0.052 0.000 0.876 280 S HN 0.413 nan 8.310 nan 0.000 0.448 281 E N -0.350 119.807 120.200 -0.072 0.000 2.150 281 E HA -0.082 4.292 4.350 0.040 0.000 0.193 281 E C 2.076 178.637 176.600 -0.064 0.000 0.985 281 E CA 1.414 57.788 56.400 -0.043 0.000 0.814 281 E CB -0.210 29.502 29.700 0.020 0.000 0.752 281 E HN 0.531 nan 8.360 nan 0.000 0.466 282 T N 0.820 115.318 114.554 -0.094 0.000 2.737 282 T HA -0.125 4.249 4.350 0.040 0.000 0.265 282 T C 2.009 176.664 174.700 -0.075 0.000 1.038 282 T CA 1.184 63.227 62.100 -0.095 0.000 1.144 282 T CB -0.177 68.629 68.868 -0.104 0.000 0.866 282 T HN 0.230 nan 8.240 nan 0.000 0.434 283 A N 1.719 124.498 122.820 -0.068 0.000 1.908 283 A HA -0.148 4.196 4.320 0.040 0.000 0.218 283 A C 2.225 179.785 177.584 -0.040 0.000 1.181 283 A CA 1.980 53.987 52.037 -0.049 0.000 0.627 283 A CB -0.564 18.405 19.000 -0.052 0.000 0.818 283 A HN 0.474 nan 8.150 nan 0.000 0.445 284 K N -0.175 120.193 120.400 -0.053 0.000 2.057 284 K HA -0.128 4.216 4.320 0.040 0.000 0.207 284 K C 2.177 178.749 176.600 -0.046 0.000 1.049 284 K CA 1.698 57.951 56.287 -0.056 0.000 0.931 284 K CB -0.188 32.277 32.500 -0.058 0.000 0.714 284 K HN 0.455 nan 8.250 nan 0.000 0.440 285 S N 0.500 116.168 115.700 -0.053 0.000 2.355 285 S HA -0.104 4.390 4.470 0.040 0.000 0.222 285 S C 1.987 176.556 174.600 -0.053 0.000 1.031 285 S CA 1.244 59.407 58.200 -0.063 0.000 0.993 285 S CB -0.184 62.961 63.200 -0.091 0.000 0.859 285 S HN 0.122 nan 8.310 nan 0.000 0.453 286 V N 2.267 122.159 119.914 -0.036 0.000 2.332 286 V HA -0.188 3.956 4.120 0.040 0.000 0.248 286 V C 2.381 178.536 176.094 0.102 0.000 1.055 286 V CA 1.433 63.739 62.300 0.009 0.000 1.038 286 V CB -0.620 31.227 31.823 0.040 0.000 0.651 286 V HN 0.417 nan 8.190 nan 0.000 0.450 287 M N -0.399 119.272 119.600 0.118 0.000 2.202 287 M HA -0.135 4.369 4.480 0.040 0.000 0.262 287 M C 2.050 178.443 176.300 0.154 0.000 1.063 287 M CA 1.445 56.871 55.300 0.211 0.000 1.097 287 M CB -1.175 31.492 32.600 0.111 0.000 1.382 287 M HN 0.283 nan 8.290 nan 0.000 0.413 288 K N 0.142 120.562 120.400 0.033 0.000 2.281 288 K HA -0.142 4.202 4.320 0.040 0.000 0.203 288 K C 1.615 178.175 176.600 -0.067 0.000 1.046 288 K CA 0.856 57.135 56.287 -0.012 0.000 0.938 288 K CB -0.342 32.132 32.500 -0.043 0.000 0.737 288 K HN 0.389 nan 8.250 nan 0.000 0.458 289 E N -0.209 119.891 120.200 -0.166 0.000 2.358 289 E HA 0.034 4.409 4.350 0.040 0.000 0.195 289 E C 0.451 176.706 176.600 -0.575 0.000 1.010 289 E CA 0.403 56.559 56.400 -0.407 0.000 0.856 289 E CB -0.024 29.300 29.700 -0.628 0.000 0.795 289 E HN 0.142 nan 8.360 nan 0.000 0.504 290 F N 0.000 119.946 119.950 -0.007 0.000 2.286 290 F HA 0.000 4.551 4.527 0.040 0.000 0.279 290 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 290 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 290 F HN 0.000 nan 8.300 nan 0.000 0.574