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 3l3b_1_B DATA FIRST_RESID 2 DATA SEQUENCE ALNSAVILAG CGHMDGSEIR EAVLVMLELD RHNVNFKCFA PNKNQKQVVD DATA SEQUENCE HKKKESVGEV RNILVESARI ARGSVYDIEQ IRVEEFDMLV IPGGYGVAKN DATA SEQUENCE FSNLFDXXXX XDYILPEFKN AVREFYNAKK PIGAVCISPA VVVALLKDIA DATA SEQUENCE KVKVTIGEDS NGLIDKMGGV HVDCPTIKSV KDDVNRIFSC SAYMRNDSLY DATA SEQUENCE NVYLGIQDMI SSMVNYLK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.601 177.584 0.028 0.000 1.274 2 A CA 0.000 52.047 52.037 0.017 0.000 0.836 2 A CB 0.000 19.002 19.000 0.003 0.000 0.831 3 L N 2.879 124.130 121.223 0.046 0.000 2.322 3 L HA 0.601 4.941 4.340 -0.000 0.000 0.281 3 L C -0.468 176.464 176.870 0.104 0.000 1.014 3 L CA -0.802 54.081 54.840 0.071 0.000 0.815 3 L CB 1.955 44.056 42.059 0.070 0.000 1.247 3 L HN 0.693 nan 8.230 nan 0.000 0.421 4 N N 1.253 120.043 118.700 0.149 0.000 2.225 4 N HA 0.382 5.122 4.740 -0.000 0.000 0.298 4 N C -1.382 174.366 175.510 0.397 0.000 1.076 4 N CA -0.347 52.854 53.050 0.252 0.000 0.792 4 N CB 2.654 41.255 38.487 0.190 0.000 1.498 4 N HN 0.418 nan 8.380 nan 0.000 0.474 5 S N 0.293 116.254 115.700 0.434 0.000 2.521 5 S HA 0.726 5.196 4.470 -0.000 0.000 0.295 5 S C -0.764 173.935 174.600 0.164 0.000 1.098 5 S CA -0.564 57.809 58.200 0.288 0.000 0.999 5 S CB 1.156 64.446 63.200 0.149 0.000 1.034 5 S HN 0.626 nan 8.310 nan 0.000 0.483 6 A N 3.287 125.948 122.820 -0.265 0.000 2.316 6 A HA 0.734 5.053 4.320 -0.000 0.000 0.284 6 A C -0.729 176.775 177.584 -0.133 0.000 1.115 6 A CA -0.441 51.356 52.037 -0.400 0.000 0.812 6 A CB 0.569 19.142 19.000 -0.711 0.000 1.064 6 A HN 0.816 nan 8.150 nan 0.000 0.489 7 V N 3.278 123.218 119.914 0.042 0.000 2.577 7 V HA 0.353 4.473 4.120 -0.000 0.000 0.303 7 V C -0.458 175.718 176.094 0.137 0.000 1.042 7 V CA -0.141 62.173 62.300 0.024 0.000 0.872 7 V CB 1.460 33.260 31.823 -0.037 0.000 0.998 7 V HN 0.750 nan 8.190 nan 0.000 0.423 8 I N 5.741 126.393 120.570 0.136 0.000 2.336 8 I HA 0.496 4.666 4.170 -0.000 0.000 0.292 8 I C -0.526 175.733 176.117 0.236 0.000 0.991 8 I CA -0.302 61.142 61.300 0.240 0.000 1.227 8 I CB 1.427 39.606 38.000 0.299 0.000 1.366 8 I HN 0.353 nan 8.210 nan 0.000 0.466 9 L N 5.159 126.532 121.223 0.250 0.000 2.333 9 L HA 0.671 5.011 4.340 -0.000 0.000 0.269 9 L C 0.508 177.522 176.870 0.240 0.000 1.010 9 L CA -0.476 54.472 54.840 0.180 0.000 0.818 9 L CB 1.981 44.112 42.059 0.120 0.000 1.306 9 L HN 0.678 nan 8.230 nan 0.000 0.430 10 A N 0.932 123.770 122.820 0.030 0.000 2.571 10 A HA 0.719 5.039 4.320 -0.000 0.000 0.274 10 A C 0.422 177.952 177.584 -0.090 0.000 1.196 10 A CA 0.288 52.235 52.037 -0.150 0.000 0.957 10 A CB 0.318 18.879 19.000 -0.731 0.000 1.150 10 A HN 0.986 nan 8.150 nan 0.000 0.539 11 G N -1.570 107.221 108.800 -0.015 0.000 2.302 11 G HA2 0.219 4.179 3.960 -0.000 0.000 0.276 11 G HA3 0.219 4.179 3.960 -0.000 0.000 0.276 11 G C -0.753 174.141 174.900 -0.010 0.000 1.316 11 G CA 0.011 45.106 45.100 -0.009 0.000 0.988 11 G HN 1.125 nan 8.290 nan 0.000 0.479 12 C N 1.347 120.635 119.300 -0.019 0.000 3.002 12 C HA 0.906 5.366 4.460 -0.000 0.000 0.248 12 C C 0.469 175.415 174.990 -0.074 0.000 1.153 12 C CA 1.135 60.133 59.018 -0.033 0.000 1.502 12 C CB -0.671 27.050 27.740 -0.032 0.000 1.805 12 C HN 2.450 nan 8.230 nan 0.000 0.450 13 G N 5.311 114.083 108.800 -0.048 0.000 2.282 13 G HA2 0.156 4.116 3.960 -0.000 0.000 0.274 13 G HA3 0.156 4.116 3.960 -0.000 0.000 0.274 13 G C 0.189 175.172 174.900 0.138 0.000 1.718 13 G CA 0.090 45.151 45.100 -0.066 0.000 0.927 13 G HN 0.924 nan 8.290 nan 0.000 0.733 14 H N 1.565 120.706 119.070 0.118 0.000 2.456 14 H HA -0.018 4.538 4.556 -0.000 0.000 0.296 14 H C 1.802 177.196 175.328 0.109 0.000 1.079 14 H CA 1.649 57.746 56.048 0.082 0.000 1.322 14 H CB 0.080 29.834 29.762 -0.014 0.000 1.388 14 H HN 0.470 nan 8.280 nan 0.000 0.538 15 M N 0.911 120.315 119.600 -0.326 0.000 2.541 15 M HA 0.025 4.505 4.480 -0.000 0.000 0.252 15 M C 0.283 176.507 176.300 -0.127 0.000 1.125 15 M CA 1.181 56.191 55.300 -0.482 0.000 1.091 15 M CB 0.332 32.328 32.600 -1.005 0.000 1.420 15 M HN 0.310 nan 8.290 nan 0.000 0.486 16 D N -1.365 119.053 120.400 0.030 0.000 2.563 16 D HA 0.291 4.931 4.640 -0.000 0.000 0.256 16 D C 0.373 176.675 176.300 0.004 0.000 1.400 16 D CA 0.030 54.058 54.000 0.046 0.000 0.800 16 D CB -0.012 40.816 40.800 0.047 0.000 1.145 16 D HN 0.181 nan 8.370 nan 0.000 0.501 17 G N -0.676 108.118 108.800 -0.010 0.000 2.772 17 G HA2 0.469 4.429 3.960 -0.000 0.000 0.284 17 G HA3 0.469 4.429 3.960 -0.000 0.000 0.284 17 G C -1.200 173.651 174.900 -0.082 0.000 1.217 17 G CA -0.645 44.418 45.100 -0.062 0.000 0.831 17 G HN 0.001 nan 8.290 nan 0.000 0.523 18 S N 0.733 116.396 115.700 -0.062 0.000 2.565 18 S HA 0.376 4.846 4.470 -0.000 0.000 0.274 18 S C -0.020 174.589 174.600 0.015 0.000 1.309 18 S CA -0.374 57.805 58.200 -0.036 0.000 1.043 18 S CB 1.478 64.666 63.200 -0.020 0.000 0.939 18 S HN 0.432 nan 8.310 nan 0.000 0.504 19 E N 2.226 122.449 120.200 0.039 0.000 2.406 19 E HA 0.052 4.402 4.350 -0.000 0.000 0.258 19 E C 0.781 177.404 176.600 0.038 0.000 1.043 19 E CA 0.127 56.565 56.400 0.064 0.000 0.929 19 E CB 0.189 29.940 29.700 0.085 0.000 0.969 19 E HN 0.565 nan 8.360 nan 0.000 0.462 20 I N 4.404 124.986 120.570 0.019 0.000 2.315 20 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 20 I C 2.228 178.360 176.117 0.024 0.000 1.117 20 I CA 0.967 62.272 61.300 0.007 0.000 1.404 20 I CB -0.038 37.952 38.000 -0.016 0.000 1.071 20 I HN 0.380 nan 8.210 nan 0.000 0.419 21 R N 0.720 121.244 120.500 0.041 0.000 2.075 21 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 21 R C 2.167 178.533 176.300 0.108 0.000 1.126 21 R CA 1.297 57.452 56.100 0.091 0.000 0.963 21 R CB -0.310 30.092 30.300 0.170 0.000 0.858 21 R HN 0.407 nan 8.270 nan 0.000 0.435 22 E N 0.691 120.967 120.200 0.127 0.000 2.085 22 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 22 E C 2.070 178.694 176.600 0.039 0.000 0.994 22 E CA 1.313 57.769 56.400 0.093 0.000 0.801 22 E CB -0.161 29.598 29.700 0.099 0.000 0.743 22 E HN 0.392 nan 8.360 nan 0.000 0.453 23 A N 0.978 123.812 122.820 0.024 0.000 1.873 23 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 23 A C 2.537 180.101 177.584 -0.032 0.000 1.186 23 A CA 1.116 53.144 52.037 -0.014 0.000 0.616 23 A CB -0.680 18.314 19.000 -0.009 0.000 0.823 23 A HN 0.117 nan 8.150 nan 0.000 0.442 24 V N 0.240 120.154 119.914 -0.001 0.000 2.343 24 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 24 V C 2.550 178.651 176.094 0.012 0.000 1.051 24 V CA 2.011 64.314 62.300 0.004 0.000 1.036 24 V CB -0.740 31.096 31.823 0.022 0.000 0.654 24 V HN 0.560 nan 8.190 nan 0.000 0.451 25 L N -0.883 120.366 121.223 0.044 0.000 2.156 25 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 25 L C 2.452 179.356 176.870 0.056 0.000 1.095 25 L CA 0.736 55.633 54.840 0.096 0.000 0.770 25 L CB -0.614 41.541 42.059 0.161 0.000 0.914 25 L HN 0.175 nan 8.230 nan 0.000 0.439 26 V N 0.023 119.932 119.914 -0.008 0.000 2.287 26 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 26 V C 2.502 178.512 176.094 -0.141 0.000 1.053 26 V CA 2.034 64.295 62.300 -0.065 0.000 1.027 26 V CB -0.351 31.418 31.823 -0.091 0.000 0.646 26 V HN 0.399 nan 8.190 nan 0.000 0.447 27 M N -1.084 118.376 119.600 -0.233 0.000 2.175 27 M HA -0.146 4.334 4.480 -0.000 0.000 0.264 27 M C 2.202 178.472 176.300 -0.049 0.000 1.063 27 M CA 1.619 56.664 55.300 -0.425 0.000 1.119 27 M CB -0.486 31.836 32.600 -0.464 0.000 1.377 27 M HN 0.371 nan 8.290 nan 0.000 0.415 28 L N 0.912 122.154 121.223 0.032 0.000 1.994 28 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 28 L C 2.359 179.303 176.870 0.122 0.000 1.071 28 L CA 1.973 56.875 54.840 0.103 0.000 0.745 28 L CB -0.597 41.524 42.059 0.104 0.000 0.892 28 L HN 0.174 nan 8.230 nan 0.000 0.431 29 E N -0.230 120.040 120.200 0.117 0.000 2.106 29 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 29 E C 2.349 179.068 176.600 0.199 0.000 0.984 29 E CA 1.313 57.795 56.400 0.137 0.000 0.806 29 E CB -0.397 29.368 29.700 0.108 0.000 0.750 29 E HN 0.541 nan 8.360 nan 0.000 0.458 30 L N 0.822 122.129 121.223 0.140 0.000 2.012 30 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 30 L C 2.357 179.381 176.870 0.256 0.000 1.073 30 L CA 1.661 56.615 54.840 0.190 0.000 0.748 30 L CB -0.402 41.747 42.059 0.149 0.000 0.891 30 L HN 0.076 nan 8.230 nan 0.000 0.431 31 D N -0.250 120.309 120.400 0.266 0.000 2.144 31 D HA -0.212 4.428 4.640 -0.000 0.000 0.200 31 D C 2.318 178.698 176.300 0.133 0.000 0.978 31 D CA 0.863 55.002 54.000 0.231 0.000 0.833 31 D CB 0.054 41.007 40.800 0.254 0.000 0.961 31 D HN 0.028 nan 8.370 nan 0.000 0.470 32 R N -1.010 119.545 120.500 0.091 0.000 2.152 32 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 32 R C 1.030 177.275 176.300 -0.091 0.000 1.117 32 R CA 1.230 57.321 56.100 -0.016 0.000 0.981 32 R CB -0.173 30.087 30.300 -0.067 0.000 0.870 32 R HN 0.370 nan 8.270 nan 0.000 0.451 33 H N 0.175 119.282 119.070 0.061 0.000 2.517 33 H HA 0.188 4.744 4.556 -0.000 0.000 0.282 33 H C -0.221 175.138 175.328 0.052 0.000 1.023 33 H CA -0.055 56.020 56.048 0.046 0.000 1.169 33 H CB 0.336 30.119 29.762 0.035 0.000 1.454 33 H HN 0.236 nan 8.280 nan 0.000 0.556 34 N N 0.103 118.890 118.700 0.144 0.000 2.721 34 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 34 N C -1.069 174.513 175.510 0.121 0.000 1.072 34 N CA 0.643 53.758 53.050 0.109 0.000 0.710 34 N CB -1.587 36.947 38.487 0.077 0.000 0.993 34 N HN 0.109 nan 8.380 nan 0.000 0.547 35 V N 0.831 120.844 119.914 0.166 0.000 2.333 35 V HA 0.238 4.358 4.120 -0.000 0.000 0.274 35 V C 0.656 176.873 176.094 0.205 0.000 1.028 35 V CA -0.891 61.511 62.300 0.169 0.000 0.851 35 V CB 1.415 33.341 31.823 0.171 0.000 1.000 35 V HN 0.152 nan 8.190 nan 0.000 0.456 36 N N 4.302 123.082 118.700 0.134 0.000 2.444 36 N HA 0.554 5.294 4.740 -0.000 0.000 0.255 36 N C -0.538 175.081 175.510 0.181 0.000 1.255 36 N CA -0.008 53.071 53.050 0.049 0.000 0.933 36 N CB 0.912 39.396 38.487 -0.005 0.000 1.143 36 N HN 0.612 nan 8.380 nan 0.000 0.453 37 F N -2.018 118.005 119.950 0.123 0.000 2.643 37 F HA 0.674 5.201 4.527 -0.000 0.000 0.314 37 F C -0.678 175.201 175.800 0.131 0.000 1.096 37 F CA -1.115 56.975 58.000 0.150 0.000 0.953 37 F CB 1.535 40.591 39.000 0.094 0.000 1.345 37 F HN 0.065 nan 8.300 nan 0.000 0.468 38 K N 1.307 121.945 120.400 0.397 0.000 2.468 38 K HA 0.627 4.947 4.320 -0.000 0.000 0.252 38 K C -1.829 174.749 176.600 -0.037 0.000 0.932 38 K CA -0.638 55.715 56.287 0.109 0.000 0.794 38 K CB 2.269 34.748 32.500 -0.034 0.000 1.241 38 K HN 0.849 nan 8.250 nan 0.000 0.428 39 C N 2.608 121.855 119.300 -0.089 0.000 2.365 39 C HA 0.621 5.081 4.460 -0.000 0.000 0.351 39 C C -0.656 174.122 174.990 -0.355 0.000 1.240 39 C CA -0.596 58.388 59.018 -0.056 0.000 2.062 39 C CB -0.658 27.136 27.740 0.089 0.000 2.387 39 C HN 0.620 nan 8.230 nan 0.000 0.537 40 F N 1.312 121.353 119.950 0.152 0.000 2.576 40 F HA 0.735 5.262 4.527 -0.000 0.000 0.313 40 F C 0.294 176.180 175.800 0.143 0.000 1.078 40 F CA -0.318 57.777 58.000 0.158 0.000 0.921 40 F CB 1.509 40.567 39.000 0.096 0.000 1.232 40 F HN 0.733 nan 8.300 nan 0.000 0.459 41 A N 2.318 125.337 122.820 0.331 0.000 2.606 41 A HA 0.857 5.177 4.320 -0.000 0.000 0.293 41 A C -3.156 174.549 177.584 0.201 0.000 1.082 41 A CA -1.687 50.501 52.037 0.252 0.000 0.685 41 A CB 2.131 21.255 19.000 0.206 0.000 1.284 41 A HN 0.324 nan 8.150 nan 0.000 0.408 42 P HA 0.180 nan 4.420 nan 0.000 0.284 42 P C -0.817 176.557 177.300 0.124 0.000 1.253 42 P CA -0.232 62.941 63.100 0.122 0.000 0.800 42 P CB 0.788 32.542 31.700 0.091 0.000 0.961 43 N N 1.936 120.697 118.700 0.102 0.000 3.124 43 N HA 0.283 5.023 4.740 -0.000 0.000 0.284 43 N C -0.444 175.112 175.510 0.077 0.000 1.209 43 N CA 0.060 53.161 53.050 0.085 0.000 1.149 43 N CB -1.054 37.477 38.487 0.075 0.000 1.434 43 N HN 0.422 nan 8.380 nan 0.000 0.529 44 K N 0.876 121.327 120.400 0.084 0.000 2.512 44 K HA 0.509 4.829 4.320 -0.000 0.000 0.263 44 K C -0.472 176.170 176.600 0.070 0.000 0.966 44 K CA -0.852 55.482 56.287 0.078 0.000 0.851 44 K CB 0.469 33.026 32.500 0.096 0.000 1.395 44 K HN 0.376 nan 8.250 nan 0.000 0.440 45 N N 2.006 120.740 118.700 0.056 0.000 2.479 45 N HA 0.095 4.835 4.740 -0.000 0.000 0.257 45 N C -0.147 175.391 175.510 0.046 0.000 1.232 45 N CA -0.096 52.981 53.050 0.045 0.000 0.920 45 N CB 0.753 39.261 38.487 0.034 0.000 1.105 45 N HN 0.640 nan 8.380 nan 0.000 0.444 46 Q N 1.191 121.012 119.800 0.034 0.000 2.395 46 Q HA 0.057 4.397 4.340 -0.000 0.000 0.271 46 Q C 1.446 177.457 176.000 0.019 0.000 1.026 46 Q CA 0.247 56.063 55.803 0.020 0.000 0.900 46 Q CB 0.429 29.174 28.738 0.011 0.000 1.266 46 Q HN 0.670 nan 8.270 nan 0.000 0.430 47 K N 2.820 123.227 120.400 0.012 0.000 2.063 47 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 47 K C 0.702 177.312 176.600 0.017 0.000 1.048 47 K CA 1.720 58.017 56.287 0.016 0.000 0.928 47 K CB -0.183 32.323 32.500 0.010 0.000 0.713 47 K HN 0.699 nan 8.250 nan 0.000 0.442 48 Q N -1.587 118.223 119.800 0.017 0.000 2.495 48 Q HA 0.621 4.961 4.340 -0.000 0.000 0.287 48 Q C -1.565 174.442 176.000 0.011 0.000 1.078 48 Q CA -1.102 54.709 55.803 0.014 0.000 0.793 48 Q CB 2.853 31.601 28.738 0.017 0.000 1.459 48 Q HN 0.095 nan 8.270 nan 0.000 0.422 49 V N 1.414 121.332 119.914 0.005 0.000 2.459 49 V HA 0.492 4.612 4.120 -0.000 0.000 0.295 49 V C -0.694 175.396 176.094 -0.007 0.000 1.029 49 V CA -0.648 61.660 62.300 0.012 0.000 0.874 49 V CB 1.791 33.623 31.823 0.015 0.000 0.985 49 V HN 0.487 nan 8.190 nan 0.000 0.438 50 V N 3.201 123.111 119.914 -0.006 0.000 2.540 50 V HA 0.356 4.476 4.120 -0.000 0.000 0.302 50 V C -0.283 175.817 176.094 0.010 0.000 1.035 50 V CA -0.698 61.551 62.300 -0.085 0.000 0.873 50 V CB 2.048 33.702 31.823 -0.282 0.000 0.992 50 V HN 0.928 nan 8.190 nan 0.000 0.428 51 D N 2.859 123.249 120.400 -0.016 0.000 2.342 51 D HA 0.048 4.688 4.640 -0.000 0.000 0.260 51 D C 0.780 177.080 176.300 0.000 0.000 1.278 51 D CA 0.257 54.276 54.000 0.032 0.000 0.910 51 D CB 0.712 41.511 40.800 -0.001 0.000 1.079 51 D HN 0.580 nan 8.370 nan 0.000 0.496 52 H N 2.372 121.405 119.070 -0.062 0.000 2.555 52 H HA 0.006 4.562 4.556 -0.000 0.000 0.269 52 H C 1.484 176.795 175.328 -0.029 0.000 0.988 52 H CA 0.742 56.752 56.048 -0.063 0.000 1.178 52 H CB 0.450 30.185 29.762 -0.045 0.000 1.373 52 H HN 0.289 nan 8.280 nan 0.000 0.588 53 K N 1.228 121.673 120.400 0.075 0.000 2.044 53 K HA 0.018 4.338 4.320 -0.000 0.000 0.204 53 K C 1.522 178.123 176.600 0.002 0.000 1.045 53 K CA 1.208 57.516 56.287 0.035 0.000 0.951 53 K CB 0.252 32.768 32.500 0.026 0.000 0.738 53 K HN 0.040 nan 8.250 nan 0.000 0.443 54 K N 0.734 121.127 120.400 -0.012 0.000 2.296 54 K HA 0.017 4.337 4.320 -0.000 0.000 0.200 54 K C -0.211 176.356 176.600 -0.056 0.000 1.048 54 K CA 0.521 56.790 56.287 -0.029 0.000 0.966 54 K CB 0.056 32.539 32.500 -0.028 0.000 0.754 54 K HN 0.083 nan 8.250 nan 0.000 0.466 55 K N 1.462 121.811 120.400 -0.086 0.000 3.150 55 K HA -0.185 4.135 4.320 -0.000 0.000 0.267 55 K C -0.948 175.565 176.600 -0.145 0.000 1.028 55 K CA 0.650 56.846 56.287 -0.151 0.000 0.753 55 K CB -1.197 31.228 32.500 -0.126 0.000 1.288 55 K HN 0.301 nan 8.250 nan 0.000 0.473 56 E N -0.128 119.997 120.200 -0.126 0.000 2.317 56 E HA 0.307 4.657 4.350 -0.000 0.000 0.270 56 E C -0.447 176.093 176.600 -0.099 0.000 0.885 56 E CA -0.703 55.637 56.400 -0.100 0.000 0.760 56 E CB 1.651 31.312 29.700 -0.064 0.000 1.227 56 E HN 0.271 nan 8.360 nan 0.000 0.434 57 S N 0.577 116.226 115.700 -0.086 0.000 2.579 57 S HA 0.438 4.908 4.470 -0.000 0.000 0.275 57 S C 0.207 174.782 174.600 -0.040 0.000 1.345 57 S CA -0.729 57.432 58.200 -0.064 0.000 1.031 57 S CB 0.796 63.967 63.200 -0.048 0.000 0.892 57 S HN 0.388 nan 8.310 nan 0.000 0.529 58 V N -1.587 118.311 119.914 -0.027 0.000 3.102 58 V HA 0.891 5.011 4.120 -0.000 0.000 0.312 58 V C 0.375 176.464 176.094 -0.009 0.000 1.135 58 V CA -0.726 61.565 62.300 -0.016 0.000 1.022 58 V CB 1.304 33.121 31.823 -0.010 0.000 1.056 58 V HN 1.147 nan 8.190 nan 0.000 0.436 59 G N 1.623 110.419 108.800 -0.006 0.000 2.915 59 G HA2 0.538 4.498 3.960 -0.000 0.000 0.298 59 G HA3 0.538 4.498 3.960 -0.000 0.000 0.298 59 G C -0.210 174.689 174.900 -0.000 0.000 0.837 59 G CA 0.286 45.385 45.100 -0.003 0.000 1.752 59 G HN 1.187 nan 8.290 nan 0.000 0.526 60 E N 0.667 120.868 120.200 0.002 0.000 2.392 60 E HA 0.523 4.873 4.350 -0.000 0.000 0.279 60 E C -1.912 174.692 176.600 0.007 0.000 0.964 60 E CA -0.786 55.616 56.400 0.004 0.000 0.777 60 E CB 2.228 31.930 29.700 0.005 0.000 1.249 60 E HN 0.060 nan 8.360 nan 0.000 0.449 61 V N 2.831 122.750 119.914 0.008 0.000 2.555 61 V HA 0.615 4.735 4.120 -0.000 0.000 0.302 61 V C -0.498 175.604 176.094 0.013 0.000 1.038 61 V CA -0.556 61.751 62.300 0.011 0.000 0.887 61 V CB 1.750 33.581 31.823 0.012 0.000 0.991 61 V HN 0.643 nan 8.190 nan 0.000 0.434 62 R N 2.987 123.496 120.500 0.016 0.000 2.686 62 R HA 0.418 4.758 4.340 -0.000 0.000 0.283 62 R C -0.745 175.569 176.300 0.023 0.000 0.978 62 R CA -0.813 55.297 56.100 0.017 0.000 0.897 62 R CB 1.932 32.241 30.300 0.015 0.000 1.192 62 R HN 0.689 nan 8.270 nan 0.000 0.457 63 N N 3.331 122.046 118.700 0.025 0.000 2.444 63 N HA 0.094 4.834 4.740 -0.000 0.000 0.271 63 N C 0.997 176.532 175.510 0.041 0.000 1.069 63 N CA -0.001 53.070 53.050 0.035 0.000 0.965 63 N CB 0.961 39.468 38.487 0.033 0.000 1.092 63 N HN 0.616 nan 8.380 nan 0.000 0.476 64 I N 2.717 123.321 120.570 0.056 0.000 2.194 64 I HA -0.315 3.855 4.170 -0.000 0.000 0.246 64 I C 2.031 178.194 176.117 0.076 0.000 1.093 64 I CA 1.015 62.356 61.300 0.069 0.000 1.355 64 I CB -0.083 37.985 38.000 0.113 0.000 1.046 64 I HN 0.519 nan 8.210 nan 0.000 0.413 65 L N 0.228 121.499 121.223 0.079 0.000 2.044 65 L HA -0.087 4.253 4.340 -0.000 0.000 0.205 65 L C 2.385 179.282 176.870 0.045 0.000 1.075 65 L CA 1.618 56.503 54.840 0.075 0.000 0.747 65 L CB -0.442 41.664 42.059 0.078 0.000 0.903 65 L HN -0.049 nan 8.230 nan 0.000 0.435 66 V N 0.102 120.036 119.914 0.033 0.000 2.287 66 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 66 V C 2.682 178.786 176.094 0.015 0.000 1.053 66 V CA 1.889 64.200 62.300 0.018 0.000 1.027 66 V CB -0.734 31.098 31.823 0.015 0.000 0.646 66 V HN 0.456 nan 8.190 nan 0.000 0.447 67 E N 0.197 120.409 120.200 0.019 0.000 2.072 67 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 67 E C 2.461 179.070 176.600 0.015 0.000 0.985 67 E CA 1.459 57.866 56.400 0.011 0.000 0.801 67 E CB -0.570 29.135 29.700 0.008 0.000 0.750 67 E HN 0.566 nan 8.360 nan 0.000 0.452 68 S N 1.163 116.882 115.700 0.031 0.000 2.400 68 S HA -0.141 4.329 4.470 -0.000 0.000 0.232 68 S C 2.022 176.643 174.600 0.035 0.000 1.025 68 S CA 0.952 59.176 58.200 0.041 0.000 0.993 68 S CB -0.216 63.028 63.200 0.073 0.000 0.808 68 S HN 0.412 nan 8.310 nan 0.000 0.478 69 A N 1.773 124.607 122.820 0.024 0.000 2.076 69 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 69 A C 2.109 179.701 177.584 0.013 0.000 1.160 69 A CA 1.233 53.278 52.037 0.013 0.000 0.653 69 A CB -0.413 18.584 19.000 -0.004 0.000 0.801 69 A HN 0.458 nan 8.150 nan 0.000 0.455 70 R N -0.477 120.029 120.500 0.010 0.000 2.070 70 R HA -0.038 4.302 4.340 -0.000 0.000 0.233 70 R C 1.944 178.253 176.300 0.016 0.000 1.137 70 R CA 1.721 57.825 56.100 0.007 0.000 0.945 70 R CB -0.475 29.822 30.300 -0.005 0.000 0.845 70 R HN 0.544 nan 8.270 nan 0.000 0.430 71 I N 0.587 121.168 120.570 0.019 0.000 2.286 71 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 71 I C 2.172 178.321 176.117 0.053 0.000 1.115 71 I CA 1.133 62.449 61.300 0.028 0.000 1.392 71 I CB -0.260 37.753 38.000 0.022 0.000 1.065 71 I HN 0.217 nan 8.210 nan 0.000 0.418 72 A N 0.114 122.971 122.820 0.061 0.000 2.238 72 A HA 0.019 4.339 4.320 -0.000 0.000 0.208 72 A C 1.218 178.850 177.584 0.079 0.000 1.177 72 A CA -0.047 52.046 52.037 0.094 0.000 0.804 72 A CB -0.396 18.655 19.000 0.086 0.000 0.823 72 A HN 0.420 nan 8.150 nan 0.000 0.482 73 R N -2.182 118.349 120.500 0.052 0.000 3.405 73 R HA -0.263 4.076 4.340 -0.000 0.000 0.258 73 R C 1.135 177.446 176.300 0.019 0.000 1.030 73 R CA 0.507 56.628 56.100 0.035 0.000 0.691 73 R CB -2.227 28.100 30.300 0.045 0.000 1.093 73 R HN 1.513 nan 8.270 nan 0.000 0.448 74 G N -1.796 107.007 108.800 0.007 0.000 2.258 74 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.233 74 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.233 74 G C 0.181 175.049 174.900 -0.053 0.000 1.006 74 G CA 0.162 45.248 45.100 -0.024 0.000 0.620 74 G HN 0.364 nan 8.290 nan 0.000 0.511 75 S N 0.613 116.307 115.700 -0.011 0.000 3.965 75 S HA 0.582 5.052 4.470 -0.000 0.000 0.195 75 S C -0.135 174.486 174.600 0.035 0.000 1.449 75 S CA 0.304 58.499 58.200 -0.008 0.000 0.965 75 S CB 1.307 64.559 63.200 0.088 0.000 1.459 75 S HN 0.994 nan 8.310 nan 0.000 0.476 76 V N 2.744 122.602 119.914 -0.094 0.000 2.735 76 V HA 0.642 4.762 4.120 -0.000 0.000 0.310 76 V C -1.711 174.300 176.094 -0.137 0.000 1.061 76 V CA -0.798 61.498 62.300 -0.007 0.000 0.913 76 V CB 1.720 33.559 31.823 0.027 0.000 1.005 76 V HN 0.632 nan 8.190 nan 0.000 0.428 77 Y N 2.896 123.113 120.300 -0.139 0.000 2.524 77 Y HA 0.442 4.992 4.550 -0.000 0.000 0.344 77 Y C 0.253 176.243 175.900 0.149 0.000 1.012 77 Y CA -0.836 57.247 58.100 -0.028 0.000 1.068 77 Y CB 1.462 39.849 38.460 -0.122 0.000 1.249 77 Y HN 0.628 nan 8.280 nan 0.000 0.468 78 D N 2.173 122.758 120.400 0.308 0.000 2.458 78 D HA -0.065 4.575 4.640 -0.000 0.000 0.243 78 D C 0.776 177.305 176.300 0.381 0.000 1.146 78 D CA 0.615 54.778 54.000 0.272 0.000 0.877 78 D CB 1.001 41.910 40.800 0.182 0.000 1.176 78 D HN 0.743 nan 8.370 nan 0.000 0.461 79 I N 3.149 123.899 120.570 0.299 0.000 2.614 79 I HA -0.233 3.937 4.170 -0.000 0.000 0.258 79 I C 2.141 178.313 176.117 0.090 0.000 1.189 79 I CA 1.386 62.816 61.300 0.216 0.000 1.462 79 I CB 0.029 38.102 38.000 0.121 0.000 1.092 79 I HN 0.588 nan 8.210 nan 0.000 0.442 80 E N 0.195 120.459 120.200 0.108 0.000 2.338 80 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 80 E C 1.937 178.585 176.600 0.079 0.000 1.007 80 E CA 1.215 57.655 56.400 0.067 0.000 0.849 80 E CB -1.065 28.676 29.700 0.068 0.000 0.774 80 E HN 0.763 nan 8.360 nan 0.000 0.506 81 Q N -0.481 119.410 119.800 0.152 0.000 2.403 81 Q HA 0.506 4.846 4.340 -0.000 0.000 0.203 81 Q C 1.357 177.456 176.000 0.166 0.000 0.932 81 Q CA 0.414 56.330 55.803 0.189 0.000 0.945 81 Q CB -0.571 28.346 28.738 0.297 0.000 1.045 81 Q HN 0.791 nan 8.270 nan 0.000 0.511 82 I N 1.675 122.248 120.570 0.004 0.000 2.683 82 I HA 0.389 4.559 4.170 -0.000 0.000 0.286 82 I C 0.455 176.544 176.117 -0.047 0.000 1.175 82 I CA 0.014 61.187 61.300 -0.212 0.000 1.429 82 I CB 0.959 38.558 38.000 -0.669 0.000 1.371 82 I HN 0.391 nan 8.210 nan 0.000 0.569 83 R N 6.317 126.859 120.500 0.069 0.000 2.272 83 R HA 0.430 4.770 4.340 -0.000 0.000 0.323 83 R C 0.086 176.407 176.300 0.035 0.000 1.002 83 R CA -0.332 55.779 56.100 0.019 0.000 0.900 83 R CB 0.353 30.658 30.300 0.008 0.000 1.151 83 R HN 0.698 nan 8.270 nan 0.000 0.507 84 V N 1.636 121.488 119.914 -0.105 0.000 2.515 84 V HA -0.151 3.968 4.120 -0.000 0.000 0.250 84 V C 3.076 179.060 176.094 -0.182 0.000 1.058 84 V CA 2.562 64.694 62.300 -0.280 0.000 1.064 84 V CB -0.285 31.152 31.823 -0.644 0.000 0.675 84 V HN 0.959 nan 8.190 nan 0.000 0.461 85 E N 0.033 120.145 120.200 -0.146 0.000 2.267 85 E HA -0.297 4.052 4.350 -0.000 0.000 0.197 85 E C 1.824 178.343 176.600 -0.136 0.000 0.998 85 E CA 1.496 57.824 56.400 -0.119 0.000 0.830 85 E CB -0.621 29.020 29.700 -0.099 0.000 0.751 85 E HN 0.828 nan 8.360 nan 0.000 0.491 86 E N -1.721 118.343 120.200 -0.226 0.000 2.482 86 E HA 0.159 4.509 4.350 -0.000 0.000 0.196 86 E C -0.564 175.657 176.600 -0.632 0.000 1.047 86 E CA -0.153 55.972 56.400 -0.458 0.000 0.869 86 E CB 0.014 29.337 29.700 -0.628 0.000 0.836 86 E HN 0.586 nan 8.360 nan 0.000 0.520 87 F N -0.329 119.649 119.950 0.047 0.000 2.579 87 F HA 0.252 4.779 4.527 -0.000 0.000 0.324 87 F C 1.084 176.972 175.800 0.146 0.000 1.058 87 F CA -1.040 57.050 58.000 0.151 0.000 0.944 87 F CB 1.309 40.514 39.000 0.342 0.000 1.245 87 F HN -0.249 nan 8.300 nan 0.000 0.477 88 D N 1.011 121.625 120.400 0.358 0.000 2.355 88 D HA 0.097 4.737 4.640 -0.000 0.000 0.206 88 D C 0.270 176.742 176.300 0.287 0.000 1.010 88 D CA 1.054 55.204 54.000 0.250 0.000 0.875 88 D CB 0.631 41.528 40.800 0.161 0.000 0.966 88 D HN 0.521 nan 8.370 nan 0.000 0.512 89 M N -0.985 118.818 119.600 0.338 0.000 2.949 89 M HA 0.503 4.983 4.480 -0.000 0.000 0.270 89 M C -2.266 173.926 176.300 -0.180 0.000 1.221 89 M CA -1.095 54.279 55.300 0.123 0.000 0.818 89 M CB 2.746 35.349 32.600 0.005 0.000 1.635 89 M HN -0.200 nan 8.290 nan 0.000 0.492 90 L N 1.485 122.415 121.223 -0.489 0.000 2.431 90 L HA 0.882 5.222 4.340 -0.000 0.000 0.266 90 L C -1.930 174.735 176.870 -0.341 0.000 0.978 90 L CA -0.442 53.963 54.840 -0.724 0.000 0.822 90 L CB 2.477 43.724 42.059 -1.354 0.000 1.310 90 L HN 0.682 nan 8.230 nan 0.000 0.409 91 V N 5.835 125.611 119.914 -0.230 0.000 2.604 91 V HA 0.543 4.663 4.120 -0.000 0.000 0.305 91 V C -0.277 175.781 176.094 -0.060 0.000 1.043 91 V CA -0.416 61.811 62.300 -0.121 0.000 0.888 91 V CB 1.838 33.600 31.823 -0.102 0.000 0.995 91 V HN 0.617 nan 8.190 nan 0.000 0.429 92 I N 5.846 126.416 120.570 -0.000 0.000 2.428 92 I HA 0.371 4.541 4.170 -0.000 0.000 0.279 92 I C -2.477 173.672 176.117 0.055 0.000 1.040 92 I CA -1.862 59.484 61.300 0.077 0.000 1.171 92 I CB 1.697 39.800 38.000 0.172 0.000 1.312 92 I HN 0.398 nan 8.210 nan 0.000 0.470 93 P HA 0.065 nan 4.420 nan 0.000 0.270 93 P C 0.489 177.803 177.300 0.023 0.000 1.227 93 P CA -0.000 63.114 63.100 0.024 0.000 0.788 93 P CB 0.680 32.389 31.700 0.014 0.000 0.926 94 G N -0.846 107.968 108.800 0.024 0.000 2.574 94 G HA2 0.606 4.566 3.960 -0.000 0.000 0.248 94 G HA3 0.606 4.566 3.960 -0.000 0.000 0.248 94 G C -0.138 174.753 174.900 -0.015 0.000 1.422 94 G CA -0.389 44.713 45.100 0.003 0.000 1.051 94 G HN 0.824 nan 8.290 nan 0.000 0.560 95 G N -3.294 105.499 108.800 -0.011 0.000 2.528 95 G HA2 0.026 3.986 3.960 -0.000 0.000 0.681 95 G HA3 0.026 3.986 3.960 -0.000 0.000 0.681 95 G C 0.008 174.875 174.900 -0.054 0.000 1.340 95 G CA 0.322 45.430 45.100 0.014 0.000 0.855 95 G HN 0.963 nan 8.290 nan 0.000 0.649 96 Y N 1.426 121.645 120.300 -0.135 0.000 2.333 96 Y HA 0.035 4.585 4.550 -0.000 0.000 0.290 96 Y C 2.582 178.335 175.900 -0.245 0.000 1.144 96 Y CA 3.226 61.205 58.100 -0.202 0.000 1.228 96 Y CB -0.146 38.208 38.460 -0.177 0.000 0.985 96 Y HN 0.808 nan 8.280 nan 0.000 0.542 97 G N -0.862 107.837 108.800 -0.169 0.000 2.432 97 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 97 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 97 G C 1.697 176.246 174.900 -0.584 0.000 1.135 97 G CA 1.225 46.140 45.100 -0.309 0.000 0.767 97 G HN 0.350 nan 8.290 nan 0.000 0.550 98 V N 1.491 121.042 119.914 -0.606 0.000 2.261 98 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 98 V C 3.307 179.019 176.094 -0.636 0.000 1.047 98 V CA 2.139 63.942 62.300 -0.828 0.000 1.015 98 V CB -0.936 30.616 31.823 -0.453 0.000 0.642 98 V HN 0.466 nan 8.190 nan 0.000 0.446 99 A N 0.066 122.563 122.820 -0.538 0.000 1.898 99 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 99 A C 2.427 179.779 177.584 -0.386 0.000 1.181 99 A CA 2.496 54.230 52.037 -0.506 0.000 0.620 99 A CB -0.641 17.760 19.000 -0.999 0.000 0.819 99 A HN 0.535 nan 8.150 nan 0.000 0.442 100 K N -0.168 119.912 120.400 -0.532 0.000 2.116 100 K HA -0.048 4.272 4.320 -0.000 0.000 0.203 100 K C 1.645 178.138 176.600 -0.178 0.000 1.052 100 K CA 1.546 57.624 56.287 -0.348 0.000 0.952 100 K CB -0.804 31.461 32.500 -0.392 0.000 0.729 100 K HN 0.564 nan 8.250 nan 0.000 0.446 101 N N -0.565 117.979 118.700 -0.261 0.000 2.395 101 N HA 0.081 4.821 4.740 -0.000 0.000 0.175 101 N C 0.657 176.238 175.510 0.118 0.000 1.029 101 N CA 0.744 53.717 53.050 -0.128 0.000 0.897 101 N CB 0.201 38.553 38.487 -0.226 0.000 0.991 101 N HN 0.375 nan 8.380 nan 0.000 0.441 102 F N -0.063 119.786 119.950 -0.169 0.000 2.678 102 F HA 0.350 4.877 4.527 -0.000 0.000 0.305 102 F C 1.010 176.783 175.800 -0.043 0.000 1.090 102 F CA -0.807 57.071 58.000 -0.203 0.000 1.272 102 F CB -0.379 38.242 39.000 -0.632 0.000 1.060 102 F HN -0.187 nan 8.300 nan 0.000 0.576 103 S N -0.040 115.769 115.700 0.181 0.000 2.638 103 S HA 0.381 4.851 4.470 -0.000 0.000 0.274 103 S C -0.061 174.662 174.600 0.206 0.000 1.157 103 S CA -0.610 57.718 58.200 0.214 0.000 0.826 103 S CB 1.627 64.955 63.200 0.214 0.000 1.139 103 S HN 0.089 nan 8.310 nan 0.000 0.474 104 N N 0.253 119.089 118.700 0.226 0.000 2.214 104 N HA 0.132 4.872 4.740 -0.000 0.000 0.214 104 N C 1.553 177.129 175.510 0.110 0.000 1.132 104 N CA 0.519 53.658 53.050 0.148 0.000 0.856 104 N CB -0.525 38.031 38.487 0.115 0.000 1.020 104 N HN 0.907 nan 8.380 nan 0.000 0.509 105 L N -1.374 119.932 121.223 0.139 0.000 2.633 105 L HA 0.369 4.709 4.340 -0.000 0.000 0.235 105 L C 0.865 177.490 176.870 -0.407 0.000 1.163 105 L CA 1.096 55.887 54.840 -0.082 0.000 0.859 105 L CB -1.495 40.519 42.059 -0.075 0.000 0.973 105 L HN 0.246 nan 8.230 nan 0.000 0.451 106 F N -1.531 118.400 119.950 -0.030 0.000 2.811 106 F HA 0.368 4.895 4.527 -0.000 0.000 0.342 106 F C 0.236 176.031 175.800 -0.008 0.000 1.203 106 F CA -1.381 56.602 58.000 -0.028 0.000 1.173 106 F CB 0.285 39.240 39.000 -0.075 0.000 1.094 106 F HN 0.063 nan 8.300 nan 0.000 0.510 114 Y N 1.760 122.075 120.300 0.024 0.000 2.512 114 Y HA 0.791 5.341 4.550 -0.000 0.000 0.348 114 Y C -1.431 174.512 175.900 0.072 0.000 0.990 114 Y CA -1.128 56.996 58.100 0.041 0.000 1.033 114 Y CB 1.635 40.117 38.460 0.036 0.000 1.259 114 Y HN 0.569 nan 8.280 nan 0.000 0.461 115 I N 6.634 126.892 120.570 -0.519 0.000 2.569 115 I HA 0.183 4.353 4.170 -0.000 0.000 0.290 115 I C -1.022 174.815 176.117 -0.467 0.000 1.088 115 I CA -0.994 60.164 61.300 -0.237 0.000 1.047 115 I CB 1.755 39.734 38.000 -0.035 0.000 1.237 115 I HN 0.613 nan 8.210 nan 0.000 0.421 116 L N 9.762 130.931 121.223 -0.089 0.000 2.700 116 L HA 0.064 4.404 4.340 -0.000 0.000 0.276 116 L C -1.654 175.179 176.870 -0.061 0.000 1.200 116 L CA 0.060 54.900 54.840 -0.001 0.000 0.951 116 L CB 0.077 42.191 42.059 0.092 0.000 1.226 116 L HN 0.355 nan 8.230 nan 0.000 0.489 117 P HA -0.164 nan 4.420 nan 0.000 0.215 117 P C 1.374 178.647 177.300 -0.045 0.000 1.157 117 P CA 2.195 65.248 63.100 -0.078 0.000 0.868 117 P CB 0.074 31.759 31.700 -0.026 0.000 0.788 118 E N -0.964 119.227 120.200 -0.015 0.000 2.160 118 E HA -0.239 4.110 4.350 -0.000 0.000 0.195 118 E C 1.759 178.334 176.600 -0.041 0.000 0.991 118 E CA 1.352 57.739 56.400 -0.022 0.000 0.810 118 E CB -1.782 27.917 29.700 -0.001 0.000 0.742 118 E HN 0.277 nan 8.360 nan 0.000 0.466 119 F N 0.864 120.675 119.950 -0.232 0.000 2.118 119 F HA 0.090 4.617 4.527 -0.000 0.000 0.293 119 F C 2.369 178.061 175.800 -0.179 0.000 1.102 119 F CA 2.001 59.816 58.000 -0.309 0.000 1.247 119 F CB -0.123 38.554 39.000 -0.539 0.000 1.017 119 F HN 0.144 nan 8.300 nan 0.000 0.475 120 K N 0.273 120.556 120.400 -0.195 0.000 2.044 120 K HA -0.250 4.070 4.320 -0.000 0.000 0.210 120 K C 1.884 178.346 176.600 -0.231 0.000 1.049 120 K CA 2.036 58.171 56.287 -0.254 0.000 0.927 120 K CB -0.289 32.127 32.500 -0.139 0.000 0.713 120 K HN 0.221 nan 8.250 nan 0.000 0.443 121 N N 0.470 119.077 118.700 -0.155 0.000 2.120 121 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 121 N C 1.603 177.043 175.510 -0.116 0.000 1.024 121 N CA 1.364 54.347 53.050 -0.111 0.000 0.852 121 N CB -0.461 37.979 38.487 -0.077 0.000 1.003 121 N HN 0.337 nan 8.380 nan 0.000 0.424 122 A N 0.584 123.317 122.820 -0.146 0.000 1.858 122 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 122 A C 2.462 180.027 177.584 -0.031 0.000 1.190 122 A CA 1.570 53.545 52.037 -0.103 0.000 0.617 122 A CB -0.865 18.059 19.000 -0.126 0.000 0.827 122 A HN 0.102 nan 8.150 nan 0.000 0.443 123 V N 0.305 120.082 119.914 -0.227 0.000 2.358 123 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 123 V C 2.658 178.744 176.094 -0.013 0.000 1.047 123 V CA 1.903 64.097 62.300 -0.177 0.000 1.035 123 V CB -0.860 30.683 31.823 -0.468 0.000 0.658 123 V HN 0.450 nan 8.190 nan 0.000 0.452 124 R N 0.148 120.611 120.500 -0.062 0.000 2.127 124 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 124 R C 2.171 178.510 176.300 0.065 0.000 1.134 124 R CA 1.359 57.474 56.100 0.026 0.000 0.975 124 R CB -0.443 29.844 30.300 -0.023 0.000 0.865 124 R HN 0.642 nan 8.270 nan 0.000 0.447 125 E N -0.439 119.761 120.200 -0.000 0.000 2.072 125 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 125 E C 1.832 178.378 176.600 -0.091 0.000 0.985 125 E CA 0.963 57.321 56.400 -0.071 0.000 0.801 125 E CB -0.141 29.468 29.700 -0.153 0.000 0.750 125 E HN 0.202 nan 8.360 nan 0.000 0.452 126 F N -0.178 119.753 119.950 -0.032 0.000 2.102 126 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 126 F C 2.342 178.152 175.800 0.018 0.000 1.105 126 F CA 1.400 59.394 58.000 -0.010 0.000 1.239 126 F CB -0.526 38.459 39.000 -0.024 0.000 0.991 126 F HN 0.091 nan 8.300 nan 0.000 0.474 127 Y N 1.074 121.444 120.300 0.115 0.000 2.145 127 Y HA -0.239 4.311 4.550 -0.000 0.000 0.286 127 Y C 2.000 177.911 175.900 0.018 0.000 1.145 127 Y CA 2.082 60.211 58.100 0.047 0.000 1.148 127 Y CB -0.985 37.478 38.460 0.004 0.000 0.981 127 Y HN 0.067 nan 8.280 nan 0.000 0.507 128 N N -0.289 118.404 118.700 -0.013 0.000 2.309 128 N HA -0.071 4.669 4.740 -0.000 0.000 0.182 128 N C 1.468 176.897 175.510 -0.135 0.000 1.018 128 N CA 0.641 53.625 53.050 -0.110 0.000 0.876 128 N CB -0.211 38.270 38.487 -0.010 0.000 0.972 128 N HN 0.386 nan 8.380 nan 0.000 0.434 129 A N 0.689 123.446 122.820 -0.105 0.000 2.259 129 A HA 0.294 4.614 4.320 -0.000 0.000 0.208 129 A C 1.118 178.660 177.584 -0.069 0.000 1.201 129 A CA 0.809 52.791 52.037 -0.092 0.000 0.824 129 A CB -0.726 18.207 19.000 -0.113 0.000 0.838 129 A HN 0.281 nan 8.150 nan 0.000 0.485 130 K N -0.038 120.291 120.400 -0.118 0.000 3.117 130 K HA -0.208 4.112 4.320 -0.000 0.000 0.269 130 K C -0.225 176.394 176.600 0.032 0.000 1.098 130 K CA 2.008 58.243 56.287 -0.087 0.000 0.785 130 K CB -2.907 29.561 32.500 -0.054 0.000 1.242 130 K HN 0.769 nan 8.250 nan 0.000 0.491 131 K N 0.354 120.805 120.400 0.085 0.000 2.206 131 K HA 0.465 4.785 4.320 -0.000 0.000 0.264 131 K C -2.679 174.027 176.600 0.177 0.000 0.967 131 K CA -2.343 54.056 56.287 0.186 0.000 0.844 131 K CB 1.992 34.689 32.500 0.328 0.000 1.099 131 K HN 0.070 nan 8.250 nan 0.000 0.441 132 P HA 0.037 nan 4.420 nan 0.000 0.265 132 P C -0.781 176.556 177.300 0.061 0.000 1.193 132 P CA 0.302 63.462 63.100 0.100 0.000 0.765 132 P CB 0.449 32.099 31.700 -0.084 0.000 0.823 133 I N 2.464 123.111 120.570 0.127 0.000 2.418 133 I HA 0.457 4.627 4.170 -0.000 0.000 0.287 133 I C 0.743 176.926 176.117 0.111 0.000 1.008 133 I CA -0.356 60.960 61.300 0.026 0.000 1.104 133 I CB 2.020 40.037 38.000 0.027 0.000 1.264 133 I HN 0.324 nan 8.210 nan 0.000 0.438 134 G N 4.427 113.237 108.800 0.018 0.000 2.388 134 G HA2 0.806 4.766 3.960 -0.000 0.000 0.330 134 G HA3 0.806 4.766 3.960 -0.000 0.000 0.330 134 G C -1.196 173.723 174.900 0.031 0.000 1.142 134 G CA -0.498 44.635 45.100 0.053 0.000 0.908 134 G HN 0.745 nan 8.290 nan 0.000 0.473 135 A N 1.133 123.985 122.820 0.054 0.000 2.459 135 A HA 0.722 5.042 4.320 -0.000 0.000 0.296 135 A C -1.023 176.589 177.584 0.048 0.000 1.039 135 A CA -0.464 51.606 52.037 0.055 0.000 0.698 135 A CB 1.861 20.903 19.000 0.069 0.000 1.261 135 A HN 1.073 nan 8.150 nan 0.000 0.405 136 V N 1.515 121.454 119.914 0.042 0.000 2.628 136 V HA 0.576 4.696 4.120 -0.000 0.000 0.306 136 V C 1.081 177.200 176.094 0.041 0.000 1.045 136 V CA 0.253 62.575 62.300 0.035 0.000 0.905 136 V CB 0.573 32.413 31.823 0.029 0.000 0.997 136 V HN 1.953 nan 8.190 nan 0.000 0.436 137 C N 3.710 123.036 119.300 0.044 0.000 1.440 137 C HA -0.280 4.180 4.460 -0.000 0.000 0.081 137 C C 1.874 176.888 174.990 0.041 0.000 0.614 137 C CA 1.637 60.685 59.018 0.051 0.000 0.721 137 C CB -1.680 26.100 27.740 0.068 0.000 3.213 137 C HN 0.993 nan 8.230 nan 0.000 1.086 138 I N 1.922 122.497 120.570 0.008 0.000 3.059 138 I HA 0.107 4.277 4.170 -0.000 0.000 0.270 138 I C 2.194 178.312 176.117 0.001 0.000 1.238 138 I CA 2.211 63.495 61.300 -0.027 0.000 1.478 138 I CB -0.394 37.505 38.000 -0.168 0.000 1.097 138 I HN 0.549 nan 8.210 nan 0.000 0.455 139 S N 1.662 117.372 115.700 0.017 0.000 2.402 139 S HA -0.102 4.368 4.470 -0.000 0.000 0.233 139 S C -0.524 174.136 174.600 0.101 0.000 1.030 139 S CA 1.616 59.856 58.200 0.067 0.000 1.003 139 S CB -1.184 62.066 63.200 0.083 0.000 0.813 139 S HN 0.393 nan 8.310 nan 0.000 0.477 140 P HA -0.020 nan 4.420 nan 0.000 0.218 140 P C 1.426 178.783 177.300 0.095 0.000 1.148 140 P CA 1.308 64.457 63.100 0.082 0.000 0.822 140 P CB -0.097 31.649 31.700 0.076 0.000 0.784 141 A N -0.600 122.293 122.820 0.122 0.000 1.898 141 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 141 A C 2.273 179.957 177.584 0.167 0.000 1.181 141 A CA 1.781 53.911 52.037 0.156 0.000 0.620 141 A CB -1.676 17.477 19.000 0.255 0.000 0.819 141 A HN 0.036 nan 8.150 nan 0.000 0.442 142 V N -0.340 119.689 119.914 0.192 0.000 2.427 142 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 142 V C 2.526 178.731 176.094 0.184 0.000 1.051 142 V CA 1.842 64.276 62.300 0.225 0.000 1.048 142 V CB -0.828 31.157 31.823 0.269 0.000 0.666 142 V HN 0.359 nan 8.190 nan 0.000 0.456 143 V N -0.260 119.738 119.914 0.139 0.000 2.295 143 V HA -0.211 3.908 4.120 -0.000 0.000 0.246 143 V C 2.463 178.550 176.094 -0.012 0.000 1.049 143 V CA 1.811 64.140 62.300 0.048 0.000 1.024 143 V CB -0.438 31.402 31.823 0.029 0.000 0.648 143 V HN 0.401 nan 8.190 nan 0.000 0.447 144 V N 0.427 120.347 119.914 0.009 0.000 2.287 144 V HA -0.316 3.803 4.120 -0.000 0.000 0.248 144 V C 2.722 178.800 176.094 -0.026 0.000 1.053 144 V CA 2.295 64.584 62.300 -0.019 0.000 1.027 144 V CB -1.181 30.648 31.823 0.010 0.000 0.646 144 V HN 0.573 nan 8.190 nan 0.000 0.447 145 A N 0.730 123.558 122.820 0.012 0.000 1.877 145 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 145 A C 2.129 179.703 177.584 -0.017 0.000 1.186 145 A CA 2.144 54.185 52.037 0.006 0.000 0.620 145 A CB -0.623 18.403 19.000 0.043 0.000 0.822 145 A HN 0.656 nan 8.150 nan 0.000 0.443 146 L N -1.986 119.230 121.223 -0.012 0.000 2.275 146 L HA 0.092 4.432 4.340 -0.000 0.000 0.215 146 L C 1.732 178.536 176.870 -0.111 0.000 1.119 146 L CA 1.511 56.319 54.840 -0.053 0.000 0.790 146 L CB -0.567 41.459 42.059 -0.056 0.000 0.919 146 L HN 0.237 nan 8.230 nan 0.000 0.443 147 L N 0.342 121.476 121.223 -0.148 0.000 2.567 147 L HA 0.079 4.419 4.340 -0.000 0.000 0.225 147 L C 2.518 179.288 176.870 -0.167 0.000 1.119 147 L CA 0.405 55.105 54.840 -0.233 0.000 0.871 147 L CB -0.450 41.375 42.059 -0.389 0.000 1.036 147 L HN 0.436 nan 8.230 nan 0.000 0.459 148 K N -0.341 119.997 120.400 -0.104 0.000 2.209 148 K HA -0.186 4.134 4.320 -0.000 0.000 0.204 148 K C 0.763 177.328 176.600 -0.058 0.000 1.048 148 K CA 1.538 57.781 56.287 -0.073 0.000 0.940 148 K CB -0.134 32.338 32.500 -0.047 0.000 0.729 148 K HN 0.235 nan 8.250 nan 0.000 0.451 149 D N 1.317 121.684 120.400 -0.055 0.000 2.317 149 D HA -0.028 4.612 4.640 -0.000 0.000 0.211 149 D C 1.893 178.175 176.300 -0.030 0.000 0.966 149 D CA 1.149 55.128 54.000 -0.036 0.000 0.876 149 D CB 0.165 40.947 40.800 -0.029 0.000 0.927 149 D HN 0.630 nan 8.370 nan 0.000 0.519 150 I N -3.751 116.792 120.570 -0.045 0.000 4.288 150 I HA 0.499 4.669 4.170 -0.000 0.000 0.331 150 I C 0.357 176.467 176.117 -0.012 0.000 1.322 150 I CA -0.381 60.911 61.300 -0.013 0.000 1.149 150 I CB 0.805 38.816 38.000 0.019 0.000 1.112 150 I HN -0.209 nan 8.210 nan 0.000 0.403 151 A N 1.542 124.317 122.820 -0.075 0.000 2.604 151 A HA 0.611 4.931 4.320 -0.000 0.000 0.295 151 A C -1.254 176.284 177.584 -0.076 0.000 1.067 151 A CA -0.701 51.296 52.037 -0.067 0.000 0.683 151 A CB 1.437 20.346 19.000 -0.151 0.000 1.281 151 A HN 0.187 nan 8.150 nan 0.000 0.407 152 K N 1.587 121.960 120.400 -0.044 0.000 2.414 152 K HA 0.554 4.874 4.320 -0.000 0.000 0.251 152 K C -0.524 176.051 176.600 -0.042 0.000 1.037 152 K CA -0.425 55.838 56.287 -0.040 0.000 0.980 152 K CB 0.748 33.235 32.500 -0.022 0.000 1.280 152 K HN 1.023 nan 8.250 nan 0.000 0.451 153 V N 0.578 120.456 119.914 -0.060 0.000 2.834 153 V HA 0.542 4.662 4.120 -0.000 0.000 0.313 153 V C -0.726 175.339 176.094 -0.048 0.000 1.060 153 V CA -0.851 61.412 62.300 -0.061 0.000 0.989 153 V CB 1.526 33.295 31.823 -0.090 0.000 1.041 153 V HN 0.724 nan 8.190 nan 0.000 0.459 154 K N 2.611 122.974 120.400 -0.062 0.000 2.235 154 K HA 0.744 5.064 4.320 -0.000 0.000 0.266 154 K C -0.920 175.636 176.600 -0.074 0.000 0.980 154 K CA -0.487 55.764 56.287 -0.061 0.000 0.849 154 K CB 1.669 34.122 32.500 -0.078 0.000 1.098 154 K HN 1.152 nan 8.250 nan 0.000 0.445 155 V N -0.605 119.281 119.914 -0.047 0.000 3.206 155 V HA 0.594 4.714 4.120 -0.000 0.000 0.305 155 V C -0.879 175.179 176.094 -0.060 0.000 1.257 155 V CA -0.851 61.427 62.300 -0.036 0.000 1.057 155 V CB 1.626 33.460 31.823 0.018 0.000 1.075 155 V HN 0.726 nan 8.190 nan 0.000 0.443 156 T N 1.240 115.762 114.554 -0.053 0.000 2.855 156 T HA 0.680 5.030 4.350 -0.000 0.000 0.281 156 T C 0.334 175.126 174.700 0.153 0.000 1.007 156 T CA -0.088 61.979 62.100 -0.054 0.000 1.009 156 T CB 1.078 69.884 68.868 -0.104 0.000 0.983 156 T HN 1.184 nan 8.240 nan 0.000 0.455 157 I N 1.352 122.144 120.570 0.370 0.000 3.856 157 I HA 0.621 4.791 4.170 -0.000 0.000 0.330 157 I C 1.025 177.255 176.117 0.187 0.000 1.546 157 I CA -0.235 61.192 61.300 0.212 0.000 1.132 157 I CB -0.215 37.866 38.000 0.135 0.000 1.157 157 I HN 0.865 nan 8.210 nan 0.000 0.440 158 G N 1.802 110.735 108.800 0.221 0.000 4.492 158 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.265 158 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.265 158 G C -0.024 175.004 174.900 0.213 0.000 1.702 158 G CA 0.204 45.388 45.100 0.140 0.000 1.266 158 G HN 0.853 nan 8.290 nan 0.000 0.643 159 E N 0.237 120.531 120.200 0.156 0.000 2.317 159 E HA 0.626 4.975 4.350 -0.000 0.000 0.270 159 E C -1.002 175.560 176.600 -0.063 0.000 0.885 159 E CA 0.173 56.648 56.400 0.126 0.000 0.760 159 E CB 2.046 31.785 29.700 0.065 0.000 1.227 159 E HN 0.863 nan 8.360 nan 0.000 0.434 160 D N 0.720 120.987 120.400 -0.221 0.000 2.613 160 D HA 0.122 4.762 4.640 -0.000 0.000 0.312 160 D C 1.030 177.240 176.300 -0.150 0.000 1.202 160 D CA 0.471 54.273 54.000 -0.331 0.000 0.825 160 D CB 0.313 40.612 40.800 -0.834 0.000 1.113 160 D HN 0.322 nan 8.370 nan 0.000 0.502 161 S N 1.045 116.705 115.700 -0.066 0.000 2.419 161 S HA -0.180 4.290 4.470 -0.000 0.000 0.233 161 S C 1.334 175.915 174.600 -0.032 0.000 1.016 161 S CA 0.873 59.055 58.200 -0.031 0.000 0.974 161 S CB -0.376 62.818 63.200 -0.010 0.000 0.786 161 S HN 0.401 nan 8.310 nan 0.000 0.492 162 N N 1.184 119.860 118.700 -0.039 0.000 2.463 162 N HA 0.307 5.047 4.740 -0.000 0.000 0.181 162 N C 1.007 176.493 175.510 -0.039 0.000 1.078 162 N CA 0.419 53.451 53.050 -0.030 0.000 0.902 162 N CB -0.093 38.384 38.487 -0.017 0.000 0.970 162 N HN 0.605 nan 8.380 nan 0.000 0.451 163 G N 0.994 109.759 108.800 -0.059 0.000 2.198 163 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.257 163 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.257 163 G C 0.695 175.564 174.900 -0.052 0.000 1.042 163 G CA 0.219 45.287 45.100 -0.053 0.000 0.791 163 G HN 0.261 nan 8.290 nan 0.000 0.502 164 L N 0.092 121.277 121.223 -0.063 0.000 2.017 164 L HA 0.031 4.371 4.340 -0.000 0.000 0.208 164 L C 2.659 179.510 176.870 -0.031 0.000 1.073 164 L CA 2.230 57.042 54.840 -0.047 0.000 0.745 164 L CB -0.358 41.692 42.059 -0.015 0.000 0.894 164 L HN 0.344 nan 8.230 nan 0.000 0.432 165 I N -0.242 120.314 120.570 -0.024 0.000 2.252 165 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 165 I C 2.340 178.464 176.117 0.011 0.000 1.102 165 I CA 1.676 62.988 61.300 0.019 0.000 1.385 165 I CB -1.448 36.599 38.000 0.079 0.000 1.064 165 I HN 0.418 nan 8.210 nan 0.000 0.414 166 D N 1.326 121.730 120.400 0.006 0.000 2.092 166 D HA -0.234 4.406 4.640 -0.000 0.000 0.193 166 D C 2.273 178.565 176.300 -0.012 0.000 0.994 166 D CA 2.627 56.628 54.000 0.002 0.000 0.828 166 D CB 0.124 40.926 40.800 0.003 0.000 0.963 166 D HN 0.235 nan 8.370 nan 0.000 0.450 167 K N 0.024 120.410 120.400 -0.023 0.000 2.147 167 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 167 K C 1.971 178.550 176.600 -0.036 0.000 1.049 167 K CA 1.557 57.824 56.287 -0.034 0.000 0.936 167 K CB -0.734 31.737 32.500 -0.049 0.000 0.722 167 K HN 0.229 nan 8.250 nan 0.000 0.446 168 M N -0.983 118.598 119.600 -0.031 0.000 2.595 168 M HA 0.192 4.672 4.480 -0.000 0.000 0.248 168 M C 1.467 177.754 176.300 -0.021 0.000 1.119 168 M CA 0.892 56.176 55.300 -0.028 0.000 1.079 168 M CB -0.024 32.568 32.600 -0.013 0.000 1.472 168 M HN 0.668 nan 8.290 nan 0.000 0.501 169 G N -0.005 108.784 108.800 -0.018 0.000 2.138 169 G HA2 -0.105 3.854 3.960 -0.000 0.000 0.193 169 G HA3 -0.105 3.854 3.960 -0.000 0.000 0.193 169 G C 0.322 175.211 174.900 -0.019 0.000 0.998 169 G CA -0.135 44.953 45.100 -0.020 0.000 0.668 169 G HN 0.677 nan 8.290 nan 0.000 0.516 170 G N -1.588 107.208 108.800 -0.008 0.000 3.107 170 G HA2 0.801 4.761 3.960 -0.000 0.000 0.232 170 G HA3 0.801 4.761 3.960 -0.000 0.000 0.232 170 G C -0.919 173.988 174.900 0.012 0.000 1.339 170 G CA -0.153 44.945 45.100 -0.004 0.000 1.033 170 G HN 0.987 nan 8.290 nan 0.000 0.567 171 V N 0.126 120.050 119.914 0.018 0.000 2.531 171 V HA 0.396 4.516 4.120 -0.000 0.000 0.301 171 V C -0.948 175.183 176.094 0.062 0.000 1.034 171 V CA -0.687 61.631 62.300 0.031 0.000 0.865 171 V CB 1.389 33.212 31.823 0.000 0.000 0.995 171 V HN 0.870 nan 8.190 nan 0.000 0.424 172 H N 3.397 122.460 119.070 -0.012 0.000 2.467 172 H HA 0.757 5.313 4.556 -0.000 0.000 0.331 172 H C -1.032 174.290 175.328 -0.010 0.000 1.120 172 H CA -0.340 55.703 56.048 -0.008 0.000 1.270 172 H CB 1.808 31.571 29.762 0.001 0.000 1.466 172 H HN 0.407 nan 8.280 nan 0.000 0.504 173 V N 5.072 124.596 119.914 -0.651 0.000 2.487 173 V HA 0.150 4.270 4.120 -0.000 0.000 0.298 173 V C -0.477 175.221 176.094 -0.661 0.000 1.028 173 V CA -1.000 61.031 62.300 -0.449 0.000 0.860 173 V CB 1.591 33.265 31.823 -0.248 0.000 0.991 173 V HN 0.866 nan 8.190 nan 0.000 0.427 174 D N 2.395 122.610 120.400 -0.308 0.000 2.382 174 D HA 0.367 5.007 4.640 -0.000 0.000 0.245 174 D C -0.337 175.903 176.300 -0.100 0.000 1.120 174 D CA 0.268 54.200 54.000 -0.114 0.000 0.890 174 D CB 1.338 42.154 40.800 0.027 0.000 1.201 174 D HN 0.646 nan 8.370 nan 0.000 0.433 175 C N 4.010 123.282 119.300 -0.048 0.000 2.891 175 C HA 0.472 4.932 4.460 -0.000 0.000 0.342 175 C C -2.571 172.410 174.990 -0.015 0.000 1.126 175 C CA -1.496 57.497 59.018 -0.042 0.000 1.322 175 C CB 1.531 29.233 27.740 -0.063 0.000 1.763 175 C HN 0.486 nan 8.230 nan 0.000 0.491 176 P HA 0.231 nan 4.420 nan 0.000 0.274 176 P C 0.747 178.029 177.300 -0.031 0.000 1.237 176 P CA 0.217 63.307 63.100 -0.017 0.000 0.793 176 P CB 0.592 32.281 31.700 -0.018 0.000 0.977 177 T N 1.321 115.853 114.554 -0.037 0.000 2.685 177 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 177 T C 1.591 176.242 174.700 -0.082 0.000 1.034 177 T CA 1.957 64.019 62.100 -0.063 0.000 1.149 177 T CB -0.795 68.026 68.868 -0.078 0.000 0.860 177 T HN 0.596 nan 8.240 nan 0.000 0.449 178 I N -1.386 119.139 120.570 -0.075 0.000 3.291 178 I HA 0.328 4.498 4.170 -0.000 0.000 0.279 178 I C 0.899 176.961 176.117 -0.091 0.000 1.294 178 I CA -0.032 61.210 61.300 -0.098 0.000 1.428 178 I CB -0.720 37.231 38.000 -0.083 0.000 1.070 178 I HN 0.079 nan 8.210 nan 0.000 0.478 179 K N 1.366 121.727 120.400 -0.066 0.000 2.312 179 K HA 0.831 5.151 4.320 -0.000 0.000 0.236 179 K C -0.037 176.536 176.600 -0.046 0.000 1.079 179 K CA -0.155 56.100 56.287 -0.053 0.000 0.900 179 K CB 1.001 33.479 32.500 -0.037 0.000 1.297 179 K HN 0.439 nan 8.250 nan 0.000 0.498 180 S N -1.569 114.114 115.700 -0.029 0.000 2.685 180 S HA 0.778 5.248 4.470 -0.000 0.000 0.282 180 S C -1.109 173.485 174.600 -0.011 0.000 1.159 180 S CA -0.540 57.653 58.200 -0.012 0.000 0.833 180 S CB 1.436 64.643 63.200 0.012 0.000 1.151 180 S HN 0.764 nan 8.310 nan 0.000 0.485 181 V N 0.831 120.737 119.914 -0.014 0.000 2.604 181 V HA 0.876 4.996 4.120 -0.000 0.000 0.305 181 V C 0.083 176.131 176.094 -0.077 0.000 1.043 181 V CA -0.494 61.775 62.300 -0.053 0.000 0.888 181 V CB 1.409 33.179 31.823 -0.088 0.000 0.995 181 V HN 1.270 nan 8.190 nan 0.000 0.429 182 K N 1.354 121.669 120.400 -0.141 0.000 2.358 182 K HA 0.569 4.889 4.320 -0.000 0.000 0.260 182 K C -0.688 175.691 176.600 -0.368 0.000 0.956 182 K CA -0.716 55.351 56.287 -0.366 0.000 0.834 182 K CB 1.368 33.747 32.500 -0.201 0.000 1.102 182 K HN 0.743 nan 8.250 nan 0.000 0.431 183 D N 2.812 122.912 120.400 -0.500 0.000 2.456 183 D HA 0.061 4.700 4.640 -0.000 0.000 0.219 183 D C -0.072 175.994 176.300 -0.391 0.000 1.126 183 D CA -0.488 53.313 54.000 -0.332 0.000 0.890 183 D CB 0.959 41.615 40.800 -0.240 0.000 1.025 183 D HN 0.600 nan 8.370 nan 0.000 0.511 184 D N 2.327 122.577 120.400 -0.250 0.000 2.347 184 D HA -0.102 4.538 4.640 -0.000 0.000 0.215 184 D C 1.716 177.977 176.300 -0.064 0.000 0.976 184 D CA 0.137 54.045 54.000 -0.152 0.000 0.884 184 D CB 0.261 41.055 40.800 -0.010 0.000 0.915 184 D HN 0.238 nan 8.370 nan 0.000 0.526 185 V N 1.254 121.129 119.914 -0.064 0.000 2.379 185 V HA -0.091 4.029 4.120 -0.000 0.000 0.243 185 V C 1.784 177.870 176.094 -0.014 0.000 1.035 185 V CA 1.210 63.500 62.300 -0.017 0.000 1.035 185 V CB -0.349 31.471 31.823 -0.006 0.000 0.673 185 V HN 0.200 nan 8.190 nan 0.000 0.457 186 N N -0.100 118.587 118.700 -0.021 0.000 2.280 186 N HA 0.100 4.840 4.740 -0.000 0.000 0.192 186 N C 0.122 175.663 175.510 0.052 0.000 1.109 186 N CA -0.028 53.084 53.050 0.104 0.000 0.855 186 N CB 0.341 38.919 38.487 0.151 0.000 0.974 186 N HN 0.365 nan 8.380 nan 0.000 0.482 187 R N 0.514 120.922 120.500 -0.154 0.000 3.336 187 R HA -0.119 4.221 4.340 -0.000 0.000 0.260 187 R C -0.900 175.353 176.300 -0.079 0.000 1.032 187 R CA 0.559 56.531 56.100 -0.215 0.000 0.693 187 R CB -1.652 28.571 30.300 -0.127 0.000 1.134 187 R HN 0.133 nan 8.270 nan 0.000 0.433 188 I N 0.926 121.315 120.570 -0.302 0.000 2.433 188 I HA 0.444 4.614 4.170 -0.000 0.000 0.292 188 I C 0.233 176.103 176.117 -0.411 0.000 1.001 188 I CA -0.576 60.634 61.300 -0.150 0.000 1.119 188 I CB 1.129 39.075 38.000 -0.089 0.000 1.289 188 I HN -0.041 nan 8.210 nan 0.000 0.438 189 F N 3.469 123.381 119.950 -0.064 0.000 2.540 189 F HA 0.612 5.139 4.527 -0.000 0.000 0.317 189 F C 0.226 176.000 175.800 -0.044 0.000 1.104 189 F CA -0.542 57.422 58.000 -0.060 0.000 0.913 189 F CB 2.307 41.265 39.000 -0.071 0.000 1.170 189 F HN 0.476 nan 8.300 nan 0.000 0.450 190 S N 0.799 116.559 115.700 0.099 0.000 2.556 190 S HA 0.857 5.327 4.470 -0.000 0.000 0.271 190 S C -1.057 173.562 174.600 0.031 0.000 1.135 190 S CA -0.954 57.278 58.200 0.052 0.000 0.858 190 S CB 1.475 64.691 63.200 0.027 0.000 1.114 190 S HN 1.121 nan 8.310 nan 0.000 0.468 191 C N 0.209 119.522 119.300 0.022 0.000 3.173 191 C HA 0.877 5.337 4.460 -0.000 0.000 0.310 191 C C 1.420 176.415 174.990 0.008 0.000 1.306 191 C CA 0.019 59.038 59.018 0.002 0.000 1.426 191 C CB 0.908 28.638 27.740 -0.017 0.000 1.800 191 C HN 1.234 nan 8.230 nan 0.000 0.470 192 S N 1.878 117.577 115.700 -0.002 0.000 2.439 192 S HA 0.417 4.887 4.470 -0.000 0.000 0.224 192 S C 1.484 176.080 174.600 -0.007 0.000 1.029 192 S CA 1.672 59.880 58.200 0.014 0.000 0.946 192 S CB -0.728 62.485 63.200 0.022 0.000 0.797 192 S HN 2.799 nan 8.310 nan 0.000 0.504 193 A N 1.610 124.393 122.820 -0.061 0.000 5.395 193 A HA -0.314 4.006 4.320 -0.000 0.000 0.324 193 A C 0.840 178.331 177.584 -0.154 0.000 1.813 193 A CA 1.779 53.735 52.037 -0.135 0.000 0.714 193 A CB -2.071 16.903 19.000 -0.044 0.000 1.374 193 A HN 0.738 nan 8.150 nan 0.000 0.390 194 Y N 0.290 120.591 120.300 0.001 0.000 2.470 194 Y HA 0.160 4.710 4.550 -0.000 0.000 0.302 194 Y C 2.190 178.094 175.900 0.006 0.000 1.194 194 Y CA 0.740 58.836 58.100 -0.007 0.000 1.271 194 Y CB 0.047 38.488 38.460 -0.031 0.000 1.092 194 Y HN 0.377 nan 8.280 nan 0.000 0.513 195 M N -0.392 119.276 119.600 0.112 0.000 2.346 195 M HA -0.117 4.363 4.480 -0.000 0.000 0.263 195 M C 0.581 176.926 176.300 0.074 0.000 1.064 195 M CA 1.460 56.811 55.300 0.086 0.000 1.083 195 M CB -0.619 32.021 32.600 0.066 0.000 1.399 195 M HN 0.107 nan 8.290 nan 0.000 0.435 196 R N -0.189 120.348 120.500 0.062 0.000 2.854 196 R HA 0.273 4.613 4.340 -0.000 0.000 0.271 196 R C -0.047 176.303 176.300 0.083 0.000 0.996 196 R CA -0.738 55.393 56.100 0.052 0.000 0.961 196 R CB 0.812 31.123 30.300 0.019 0.000 1.182 196 R HN -0.140 nan 8.270 nan 0.000 0.479 197 N N 1.449 120.196 118.700 0.079 0.000 3.245 197 N HA 0.036 4.776 4.740 -0.000 0.000 0.296 197 N C -1.239 174.318 175.510 0.079 0.000 1.254 197 N CA 0.339 53.453 53.050 0.106 0.000 1.190 197 N CB -0.103 38.427 38.487 0.070 0.000 1.460 197 N HN 0.434 nan 8.380 nan 0.000 0.538 198 D N -1.081 119.350 120.400 0.052 0.000 2.506 198 D HA 0.285 4.925 4.640 -0.000 0.000 0.254 198 D C -0.165 176.138 176.300 0.006 0.000 1.089 198 D CA -0.366 53.630 54.000 -0.007 0.000 1.050 198 D CB 1.336 42.088 40.800 -0.079 0.000 1.221 198 D HN 0.330 nan 8.370 nan 0.000 0.589 199 S N 0.271 115.975 115.700 0.008 0.000 2.603 199 S HA 0.072 4.542 4.470 -0.000 0.000 0.268 199 S C 1.283 175.891 174.600 0.013 0.000 1.317 199 S CA -0.616 57.615 58.200 0.051 0.000 1.012 199 S CB 1.105 64.355 63.200 0.083 0.000 0.926 199 S HN 0.437 nan 8.310 nan 0.000 0.539 200 L N 1.504 122.782 121.223 0.092 0.000 2.083 200 L HA -0.006 4.334 4.340 -0.000 0.000 0.209 200 L C 2.091 179.023 176.870 0.104 0.000 1.083 200 L CA 1.842 56.740 54.840 0.096 0.000 0.752 200 L CB -1.417 40.731 42.059 0.148 0.000 0.899 200 L HN 0.911 nan 8.230 nan 0.000 0.433 201 Y N 0.278 120.596 120.300 0.030 0.000 2.181 201 Y HA -0.231 4.319 4.550 -0.000 0.000 0.288 201 Y C 2.391 178.358 175.900 0.111 0.000 1.146 201 Y CA 1.968 60.116 58.100 0.080 0.000 1.164 201 Y CB -0.283 38.208 38.460 0.051 0.000 0.982 201 Y HN 0.345 nan 8.280 nan 0.000 0.515 202 N N -0.203 118.492 118.700 -0.008 0.000 2.142 202 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 202 N C 2.043 177.456 175.510 -0.161 0.000 1.023 202 N CA 1.575 54.558 53.050 -0.113 0.000 0.852 202 N CB -0.696 37.767 38.487 -0.040 0.000 0.998 202 N HN 0.288 nan 8.380 nan 0.000 0.424 203 V N 1.165 120.973 119.914 -0.177 0.000 2.324 203 V HA -0.277 3.843 4.120 -0.000 0.000 0.250 203 V C 2.140 178.165 176.094 -0.115 0.000 1.060 203 V CA 1.723 63.888 62.300 -0.226 0.000 1.042 203 V CB -0.779 30.783 31.823 -0.436 0.000 0.650 203 V HN 0.334 nan 8.190 nan 0.000 0.450 204 Y N 0.248 120.426 120.300 -0.204 0.000 2.224 204 Y HA -0.175 4.375 4.550 -0.000 0.000 0.289 204 Y C 2.148 177.920 175.900 -0.213 0.000 1.146 204 Y CA 1.474 59.468 58.100 -0.177 0.000 1.182 204 Y CB -0.282 38.084 38.460 -0.155 0.000 0.983 204 Y HN 0.162 nan 8.280 nan 0.000 0.524 205 L N -0.217 120.739 121.223 -0.445 0.000 2.046 205 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 205 L C 2.710 179.385 176.870 -0.324 0.000 1.077 205 L CA 1.363 55.909 54.840 -0.490 0.000 0.747 205 L CB -1.187 40.645 42.059 -0.378 0.000 0.896 205 L HN 0.452 nan 8.230 nan 0.000 0.432 206 G N 0.101 108.766 108.800 -0.225 0.000 2.402 206 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.216 206 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.216 206 G C 1.588 176.406 174.900 -0.137 0.000 1.162 206 G CA 0.488 45.498 45.100 -0.150 0.000 0.777 206 G HN 0.264 nan 8.290 nan 0.000 0.539 207 I N 0.300 120.781 120.570 -0.148 0.000 2.315 207 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 207 I C 2.848 178.881 176.117 -0.139 0.000 1.117 207 I CA 1.351 62.587 61.300 -0.107 0.000 1.404 207 I CB -0.195 37.771 38.000 -0.056 0.000 1.071 207 I HN 0.268 nan 8.210 nan 0.000 0.419 208 Q N 0.896 120.532 119.800 -0.273 0.000 2.096 208 Q HA -0.309 4.031 4.340 -0.000 0.000 0.204 208 Q C 1.747 177.670 176.000 -0.128 0.000 0.982 208 Q CA 2.357 58.002 55.803 -0.264 0.000 0.850 208 Q CB -0.061 28.349 28.738 -0.547 0.000 0.901 208 Q HN 0.448 nan 8.270 nan 0.000 0.422 209 D N -0.367 119.953 120.400 -0.133 0.000 2.144 209 D HA -0.164 4.476 4.640 -0.000 0.000 0.200 209 D C 1.981 178.263 176.300 -0.029 0.000 0.978 209 D CA 1.173 55.133 54.000 -0.065 0.000 0.833 209 D CB -0.038 40.724 40.800 -0.064 0.000 0.961 209 D HN 0.305 nan 8.370 nan 0.000 0.470 210 M N -0.191 119.389 119.600 -0.034 0.000 2.067 210 M HA -0.147 4.333 4.480 -0.000 0.000 0.260 210 M C 1.491 177.743 176.300 -0.081 0.000 1.069 210 M CA 1.242 56.539 55.300 -0.005 0.000 1.117 210 M CB 0.012 32.613 32.600 0.001 0.000 1.334 210 M HN 0.065 nan 8.290 nan 0.000 0.407 211 I N 0.003 120.517 120.570 -0.093 0.000 2.252 211 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 211 I C 2.427 178.395 176.117 -0.248 0.000 1.102 211 I CA 1.170 62.380 61.300 -0.149 0.000 1.385 211 I CB -1.679 36.291 38.000 -0.048 0.000 1.064 211 I HN 0.309 nan 8.210 nan 0.000 0.414 212 S N 1.167 116.793 115.700 -0.123 0.000 2.368 212 S HA -0.213 4.257 4.470 -0.000 0.000 0.226 212 S C 2.233 176.741 174.600 -0.153 0.000 1.044 212 S CA 2.090 60.212 58.200 -0.129 0.000 1.062 212 S CB -0.396 62.834 63.200 0.048 0.000 0.931 212 S HN 0.442 nan 8.310 nan 0.000 0.440 213 S N 1.353 116.999 115.700 -0.089 0.000 2.382 213 S HA -0.018 4.452 4.470 -0.000 0.000 0.228 213 S C 1.913 176.379 174.600 -0.224 0.000 1.027 213 S CA 1.248 59.439 58.200 -0.015 0.000 0.991 213 S CB -0.368 62.934 63.200 0.171 0.000 0.823 213 S HN 0.412 nan 8.310 nan 0.000 0.469 214 M N 0.659 119.912 119.600 -0.578 0.000 2.086 214 M HA -0.084 4.396 4.480 -0.000 0.000 0.261 214 M C 2.159 178.245 176.300 -0.357 0.000 1.067 214 M CA 1.226 56.011 55.300 -0.858 0.000 1.116 214 M CB -0.671 31.468 32.600 -0.768 0.000 1.348 214 M HN 0.144 nan 8.290 nan 0.000 0.407 215 V N 1.012 120.734 119.914 -0.319 0.000 2.343 215 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 215 V C 1.669 177.692 176.094 -0.118 0.000 1.051 215 V CA 2.113 64.266 62.300 -0.244 0.000 1.036 215 V CB -1.090 30.449 31.823 -0.474 0.000 0.654 215 V HN 0.540 nan 8.190 nan 0.000 0.451 216 N N -1.036 117.611 118.700 -0.087 0.000 2.244 216 N HA -0.204 4.536 4.740 -0.000 0.000 0.183 216 N C 1.923 177.442 175.510 0.015 0.000 1.016 216 N CA 1.303 54.343 53.050 -0.016 0.000 0.866 216 N CB -0.262 38.236 38.487 0.019 0.000 0.980 216 N HN 0.596 nan 8.380 nan 0.000 0.430 217 Y N 1.751 122.026 120.300 -0.042 0.000 2.207 217 Y HA -0.051 4.499 4.550 -0.000 0.000 0.287 217 Y C 1.154 177.056 175.900 0.002 0.000 1.156 217 Y CA 1.147 59.262 58.100 0.024 0.000 1.182 217 Y CB -0.067 38.458 38.460 0.108 0.000 0.979 217 Y HN -0.016 nan 8.280 nan 0.000 0.521 218 L N 1.236 122.491 121.223 0.053 0.000 2.855 218 L HA 0.306 4.645 4.340 -0.000 0.000 0.245 218 L C 0.385 177.224 176.870 -0.051 0.000 1.276 218 L CA 0.368 55.211 54.840 0.004 0.000 1.118 218 L CB -1.249 40.843 42.059 0.055 0.000 1.444 218 L HN 0.188 nan 8.230 nan 0.000 0.440 219 K N 0.000 120.343 120.400 -0.095 0.000 2.780 219 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 219 K CA 0.000 56.250 56.287 -0.061 0.000 0.838 219 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 219 K HN 0.000 nan 8.250 nan 0.000 0.543