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 3hdl_1_A DATA FIRST_RESID 1 DATA SEQUENCE DLQIGFYNTS cPTAESLVQQ AVAAAFANNS GIAPGLIRMH FHDcFVRGcD DATA SEQUENCE ASVLLDSTAN NTAEKDAIPN NPSLRGFEVI TAAKSAVEAA cPQTVScADI DATA SEQUENCE LAFAARDSAN LAGNITYQVP SGRRDGTVSL ASEANAQIPS PLFNATQLIN DATA SEQUENCE SFANKTLTAD EMVTLSGAHS IGVAHcSSFT NRLYNFNSGS GIDPTLSPSY DATA SEQUENCE AALLRNTcPA NSTRFTPITV SLDIITPSVL DNMYYTGVQL TLGLLTSDQA DATA SEQUENCE LVTEANLSAA VKANAMNLTA WASKFAQAMV KMGQIEVLTG TQGEIRTNcS DATA SEQUENCE VVNS 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.296 176.300 -0.007 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 1 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 2 L N 1.029 122.236 121.223 -0.027 0.000 2.485 2 L HA 0.249 4.589 4.340 -0.000 0.000 0.275 2 L C -0.035 176.849 176.870 0.024 0.000 1.207 2 L CA 0.187 55.005 54.840 -0.037 0.000 0.855 2 L CB 0.101 42.135 42.059 -0.041 0.000 1.114 2 L HN 0.203 nan 8.230 nan 0.000 0.485 3 Q N 2.806 122.645 119.800 0.065 0.000 2.372 3 Q HA 0.492 4.832 4.340 -0.000 0.000 0.273 3 Q C -0.558 175.519 176.000 0.127 0.000 1.078 3 Q CA -0.782 55.080 55.803 0.098 0.000 0.806 3 Q CB 2.877 31.684 28.738 0.115 0.000 1.332 3 Q HN 0.491 nan 8.270 nan 0.000 0.435 4 I N 1.029 121.664 120.570 0.109 0.000 2.683 4 I HA 0.057 4.227 4.170 -0.000 0.000 0.286 4 I C 1.226 177.414 176.117 0.118 0.000 1.175 4 I CA 1.124 62.499 61.300 0.125 0.000 1.429 4 I CB 0.211 38.266 38.000 0.093 0.000 1.371 4 I HN 0.924 nan 8.210 nan 0.000 0.569 5 G N 5.253 114.142 108.800 0.148 0.000 2.225 5 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.264 5 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.264 5 G C 0.556 175.515 174.900 0.098 0.000 1.060 5 G CA 0.295 45.465 45.100 0.116 0.000 0.833 5 G HN 0.761 nan 8.290 nan 0.000 0.498 6 F N 0.023 119.940 119.950 -0.056 0.000 2.192 6 F HA -0.057 4.469 4.527 -0.000 0.000 0.301 6 F C 1.937 177.556 175.800 -0.302 0.000 1.079 6 F CA 1.964 59.818 58.000 -0.242 0.000 1.303 6 F CB 0.023 38.764 39.000 -0.432 0.000 1.024 6 F HN 0.322 nan 8.300 nan 0.000 0.494 7 Y N -0.092 120.286 120.300 0.130 0.000 2.532 7 Y HA 0.137 4.686 4.550 -0.000 0.000 0.283 7 Y C 1.688 177.570 175.900 -0.029 0.000 1.181 7 Y CA -0.362 57.756 58.100 0.030 0.000 1.256 7 Y CB -1.265 37.290 38.460 0.159 0.000 1.112 7 Y HN -0.002 nan 8.280 nan 0.000 0.521 8 N N 0.013 118.734 118.700 0.035 0.000 2.096 8 N HA -0.180 4.560 4.740 -0.000 0.000 0.195 8 N C 1.630 177.140 175.510 0.001 0.000 1.017 8 N CA 2.286 55.343 53.050 0.011 0.000 0.870 8 N CB -0.275 38.198 38.487 -0.023 0.000 1.024 8 N HN 0.291 nan 8.380 nan 0.000 0.434 9 T N -0.962 113.574 114.554 -0.030 0.000 3.046 9 T HA 0.036 4.385 4.350 -0.000 0.000 0.242 9 T C 2.018 176.719 174.700 0.002 0.000 1.018 9 T CA 0.888 62.972 62.100 -0.026 0.000 1.131 9 T CB -0.139 68.694 68.868 -0.057 0.000 0.904 9 T HN 0.403 nan 8.240 nan 0.000 0.459 10 S N -0.416 115.293 115.700 0.016 0.000 2.436 10 S HA 0.050 4.520 4.470 -0.000 0.000 0.228 10 S C 1.086 175.749 174.600 0.106 0.000 1.014 10 S CA -0.015 58.225 58.200 0.067 0.000 0.950 10 S CB -0.361 62.897 63.200 0.097 0.000 0.784 10 S HN 0.447 nan 8.310 nan 0.000 0.504 11 c N 2.077 120.759 118.600 0.137 0.000 3.355 11 c HA 0.508 5.078 4.570 -0.000 0.000 0.287 11 c C -2.322 171.807 174.090 0.064 0.000 1.036 11 c CA -1.275 55.096 56.329 0.071 0.000 1.246 11 c CB 0.355 42.861 42.510 -0.007 0.000 1.754 11 c HN 0.239 nan 8.230 nan 0.000 0.592 12 P HA -0.107 nan 4.420 nan 0.000 0.217 12 P C 1.388 178.684 177.300 -0.007 0.000 1.148 12 P CA 2.068 65.180 63.100 0.020 0.000 0.828 12 P CB 0.095 31.799 31.700 0.005 0.000 0.783 13 T N -5.019 109.523 114.554 -0.021 0.000 3.105 13 T HA 0.466 4.816 4.350 -0.000 0.000 0.253 13 T C 1.614 176.272 174.700 -0.069 0.000 1.047 13 T CA 0.282 62.356 62.100 -0.044 0.000 0.944 13 T CB -0.511 68.336 68.868 -0.034 0.000 1.016 13 T HN -0.044 nan 8.240 nan 0.000 0.544 14 A N 2.806 125.579 122.820 -0.077 0.000 1.884 14 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 14 A C 2.281 179.770 177.584 -0.158 0.000 1.197 14 A CA 1.899 53.866 52.037 -0.118 0.000 0.637 14 A CB -0.702 18.189 19.000 -0.181 0.000 0.827 14 A HN 0.654 nan 8.150 nan 0.000 0.450 15 E N -0.862 119.170 120.200 -0.280 0.000 2.152 15 E HA -0.100 4.249 4.350 -0.000 0.000 0.192 15 E C 2.247 178.703 176.600 -0.240 0.000 0.983 15 E CA 0.964 57.091 56.400 -0.454 0.000 0.818 15 E CB -0.161 29.138 29.700 -0.668 0.000 0.758 15 E HN 0.600 nan 8.360 nan 0.000 0.467 16 S N 0.713 116.318 115.700 -0.159 0.000 2.383 16 S HA -0.079 4.390 4.470 -0.000 0.000 0.227 16 S C 2.006 176.563 174.600 -0.073 0.000 1.026 16 S CA 0.601 58.739 58.200 -0.103 0.000 0.981 16 S CB -0.091 63.063 63.200 -0.077 0.000 0.818 16 S HN 0.153 nan 8.310 nan 0.000 0.472 17 L N 0.945 122.130 121.223 -0.064 0.000 2.046 17 L HA -0.066 4.273 4.340 -0.000 0.000 0.208 17 L C 2.499 179.356 176.870 -0.023 0.000 1.077 17 L CA 1.032 55.850 54.840 -0.037 0.000 0.747 17 L CB -0.592 41.448 42.059 -0.032 0.000 0.896 17 L HN 0.227 nan 8.230 nan 0.000 0.432 18 V N -0.622 119.278 119.914 -0.024 0.000 2.295 18 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 18 V C 2.500 178.591 176.094 -0.006 0.000 1.049 18 V CA 1.701 64.008 62.300 0.012 0.000 1.024 18 V CB -0.584 31.283 31.823 0.073 0.000 0.648 18 V HN 0.513 nan 8.190 nan 0.000 0.447 19 Q N 0.067 119.841 119.800 -0.042 0.000 2.124 19 Q HA -0.259 4.081 4.340 -0.000 0.000 0.202 19 Q C 2.239 178.222 176.000 -0.029 0.000 0.977 19 Q CA 1.951 57.724 55.803 -0.050 0.000 0.850 19 Q CB -0.145 28.543 28.738 -0.083 0.000 0.901 19 Q HN 0.734 nan 8.270 nan 0.000 0.429 20 Q N -0.672 119.115 119.800 -0.023 0.000 2.119 20 Q HA -0.044 4.296 4.340 -0.000 0.000 0.201 20 Q C 2.000 178.007 176.000 0.011 0.000 0.972 20 Q CA 1.283 57.082 55.803 -0.007 0.000 0.847 20 Q CB -0.094 28.638 28.738 -0.010 0.000 0.903 20 Q HN 0.427 nan 8.270 nan 0.000 0.433 21 A N 0.204 123.032 122.820 0.013 0.000 1.898 21 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 21 A C 2.285 179.893 177.584 0.041 0.000 1.181 21 A CA 1.148 53.201 52.037 0.027 0.000 0.620 21 A CB -0.549 18.468 19.000 0.027 0.000 0.819 21 A HN 0.202 nan 8.150 nan 0.000 0.442 22 V N -0.109 119.825 119.914 0.034 0.000 2.358 22 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 22 V C 3.050 179.190 176.094 0.077 0.000 1.047 22 V CA 1.830 64.158 62.300 0.047 0.000 1.035 22 V CB -1.230 30.601 31.823 0.013 0.000 0.658 22 V HN 0.598 nan 8.190 nan 0.000 0.452 23 A N 0.118 122.966 122.820 0.046 0.000 1.902 23 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 23 A C 2.430 180.092 177.584 0.130 0.000 1.181 23 A CA 2.171 54.255 52.037 0.077 0.000 0.623 23 A CB -0.797 18.221 19.000 0.028 0.000 0.818 23 A HN 0.566 nan 8.150 nan 0.000 0.443 24 A N -0.196 122.674 122.820 0.083 0.000 1.902 24 A HA 0.163 4.483 4.320 -0.000 0.000 0.217 24 A C 2.503 180.136 177.584 0.083 0.000 1.181 24 A CA 2.112 54.192 52.037 0.072 0.000 0.623 24 A CB -1.005 18.023 19.000 0.046 0.000 0.818 24 A HN 1.078 nan 8.150 nan 0.000 0.443 25 A N -1.503 121.373 122.820 0.093 0.000 1.930 25 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 25 A C 2.026 179.679 177.584 0.115 0.000 1.175 25 A CA 1.501 53.591 52.037 0.088 0.000 0.627 25 A CB -0.649 18.402 19.000 0.085 0.000 0.815 25 A HN 0.662 nan 8.150 nan 0.000 0.443 26 F N 0.930 120.886 119.950 0.009 0.000 2.186 26 F HA 0.018 4.545 4.527 -0.000 0.000 0.299 26 F C 2.446 178.251 175.800 0.008 0.000 1.090 26 F CA 0.999 59.005 58.000 0.009 0.000 1.307 26 F CB -0.306 38.699 39.000 0.009 0.000 1.019 26 F HN 0.238 nan 8.300 nan 0.000 0.489 27 A N 0.156 123.026 122.820 0.082 0.000 1.933 27 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 27 A C 1.989 179.525 177.584 -0.080 0.000 1.175 27 A CA 1.973 54.000 52.037 -0.016 0.000 0.628 27 A CB -1.123 17.910 19.000 0.055 0.000 0.814 27 A HN 0.548 nan 8.150 nan 0.000 0.444 28 N N -0.498 118.176 118.700 -0.044 0.000 2.171 28 N HA -0.091 4.649 4.740 -0.000 0.000 0.184 28 N C -0.028 175.433 175.510 -0.081 0.000 1.021 28 N CA 1.425 54.448 53.050 -0.044 0.000 0.854 28 N CB -0.041 38.441 38.487 -0.008 0.000 0.994 28 N HN 0.441 nan 8.380 nan 0.000 0.426 29 N N -1.158 117.473 118.700 -0.114 0.000 2.599 29 N HA 0.090 4.830 4.740 -0.000 0.000 0.283 29 N C -0.214 175.167 175.510 -0.214 0.000 1.160 29 N CA -0.072 52.900 53.050 -0.130 0.000 0.869 29 N CB 0.956 39.413 38.487 -0.051 0.000 1.448 29 N HN 0.077 nan 8.380 nan 0.000 0.535 30 S N 1.141 116.618 115.700 -0.371 0.000 2.469 30 S HA -0.018 4.452 4.470 -0.000 0.000 0.238 30 S C 1.816 176.362 174.600 -0.090 0.000 0.998 30 S CA 1.035 58.898 58.200 -0.562 0.000 0.957 30 S CB -0.420 62.442 63.200 -0.562 0.000 0.764 30 S HN 0.577 nan 8.310 nan 0.000 0.514 31 G N 2.271 111.041 108.800 -0.051 0.000 2.509 31 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.218 31 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.218 31 G C 1.284 176.217 174.900 0.056 0.000 1.124 31 G CA 0.782 45.891 45.100 0.015 0.000 0.776 31 G HN 0.790 nan 8.290 nan 0.000 0.547 32 I N -0.829 119.788 120.570 0.079 0.000 2.614 32 I HA 0.231 4.401 4.170 -0.000 0.000 0.258 32 I C 2.586 178.781 176.117 0.130 0.000 1.189 32 I CA 0.986 62.341 61.300 0.092 0.000 1.462 32 I CB -0.417 37.642 38.000 0.098 0.000 1.092 32 I HN 0.053 nan 8.210 nan 0.000 0.442 33 A N 2.450 125.405 122.820 0.227 0.000 1.841 33 A HA 0.017 4.337 4.320 -0.000 0.000 0.214 33 A C 0.558 178.219 177.584 0.129 0.000 1.195 33 A CA 1.817 53.969 52.037 0.192 0.000 0.611 33 A CB -2.187 16.979 19.000 0.276 0.000 0.835 33 A HN 0.461 nan 8.150 nan 0.000 0.443 34 P HA -0.115 nan 4.420 nan 0.000 0.217 34 P C 1.767 179.106 177.300 0.065 0.000 1.150 34 P CA 1.817 64.975 63.100 0.097 0.000 0.832 34 P CB -0.526 31.221 31.700 0.079 0.000 0.787 35 G N 0.849 109.671 108.800 0.037 0.000 2.476 35 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 35 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 35 G C 1.705 176.579 174.900 -0.043 0.000 1.164 35 G CA 0.704 45.790 45.100 -0.024 0.000 0.768 35 G HN 0.238 nan 8.290 nan 0.000 0.560 36 L N -0.117 121.107 121.223 0.000 0.000 2.109 36 L HA 0.107 4.447 4.340 -0.000 0.000 0.207 36 L C 2.837 179.755 176.870 0.079 0.000 1.086 36 L CA 0.325 55.170 54.840 0.008 0.000 0.760 36 L CB -0.269 41.803 42.059 0.023 0.000 0.910 36 L HN 0.194 nan 8.230 nan 0.000 0.437 37 I N -0.296 120.345 120.570 0.119 0.000 2.179 37 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 37 I C 2.834 179.080 176.117 0.214 0.000 1.088 37 I CA 1.255 62.674 61.300 0.198 0.000 1.357 37 I CB -0.268 37.867 38.000 0.224 0.000 1.051 37 I HN 0.220 nan 8.210 nan 0.000 0.409 38 R N 0.877 121.464 120.500 0.145 0.000 2.096 38 R HA -0.193 4.146 4.340 -0.000 0.000 0.235 38 R C 2.399 178.713 176.300 0.025 0.000 1.127 38 R CA 1.471 57.651 56.100 0.133 0.000 0.968 38 R CB -0.199 30.107 30.300 0.010 0.000 0.861 38 R HN 0.274 nan 8.270 nan 0.000 0.440 39 M N -0.272 119.307 119.600 -0.035 0.000 2.117 39 M HA -0.233 4.247 4.480 -0.000 0.000 0.262 39 M C 2.191 178.556 176.300 0.108 0.000 1.065 39 M CA 1.883 57.149 55.300 -0.057 0.000 1.114 39 M CB -0.345 32.171 32.600 -0.141 0.000 1.361 39 M HN 0.367 nan 8.290 nan 0.000 0.408 40 H N -0.685 118.425 119.070 0.066 0.000 2.353 40 H HA -0.206 4.350 4.556 -0.000 0.000 0.300 40 H C 1.961 177.394 175.328 0.176 0.000 1.090 40 H CA 1.823 57.932 56.048 0.100 0.000 1.327 40 H CB -0.161 29.660 29.762 0.098 0.000 1.383 40 H HN 0.482 nan 8.280 nan 0.000 0.508 41 F N 1.739 121.680 119.950 -0.015 0.000 2.095 41 F HA -0.243 4.285 4.527 0.000 0.000 0.298 41 F C 2.317 178.126 175.800 0.014 0.000 1.104 41 F CA 1.957 59.908 58.000 -0.081 0.000 1.232 41 F CB -1.072 37.915 39.000 -0.022 0.000 0.987 41 F HN 0.263 nan 8.300 nan 0.000 0.475 42 H N -1.363 117.501 119.070 -0.343 0.000 2.457 42 H HA -0.138 4.418 4.556 -0.000 0.000 0.294 42 H C 1.766 176.994 175.328 -0.167 0.000 1.064 42 H CA 0.959 56.774 56.048 -0.389 0.000 1.330 42 H CB -0.105 29.522 29.762 -0.225 0.000 1.395 42 H HN 0.321 nan 8.280 nan 0.000 0.541 43 D N 0.556 120.984 120.400 0.046 0.000 2.078 43 D HA -0.125 4.515 4.640 -0.000 0.000 0.193 43 D C 2.206 178.506 176.300 0.000 0.000 0.990 43 D CA 0.971 54.995 54.000 0.040 0.000 0.827 43 D CB -0.448 40.406 40.800 0.090 0.000 0.975 43 D HN 0.232 nan 8.370 nan 0.000 0.451 44 c N -0.197 118.385 118.600 -0.029 0.000 2.419 44 c HA -0.035 4.535 4.570 -0.000 0.000 0.281 44 c C 2.251 176.395 174.090 0.091 0.000 1.336 44 c CA -0.015 56.316 56.329 0.004 0.000 1.770 44 c CB -1.471 41.014 42.510 -0.041 0.000 1.929 44 c HN 0.260 nan 8.230 nan 0.000 0.509 45 F N 0.418 120.231 119.950 -0.228 0.000 2.797 45 F HA 0.207 4.734 4.527 -0.001 0.000 0.302 45 F C 0.661 176.336 175.800 -0.207 0.000 1.130 45 F CA 0.441 58.286 58.000 -0.258 0.000 1.387 45 F CB 0.084 38.822 39.000 -0.437 0.000 1.107 45 F HN -0.058 nan 8.300 nan 0.000 0.577 46 V N 0.132 120.022 119.914 -0.039 0.000 2.419 46 V HA 0.331 4.451 4.120 -0.000 0.000 0.287 46 V C 0.236 176.301 176.094 -0.048 0.000 1.017 46 V CA -1.281 60.985 62.300 -0.057 0.000 0.844 46 V CB 1.383 33.177 31.823 -0.048 0.000 1.011 46 V HN 0.258 nan 8.190 nan 0.000 0.429 47 R N 2.493 122.956 120.500 -0.062 0.000 3.770 47 R HA -0.184 4.156 4.340 -0.000 0.000 0.305 47 R C 0.849 177.120 176.300 -0.047 0.000 1.184 47 R CA 0.725 56.795 56.100 -0.050 0.000 0.823 47 R CB -1.576 28.705 30.300 -0.031 0.000 1.285 47 R HN 1.738 nan 8.270 nan 0.000 0.499 48 G N -0.850 107.913 108.800 -0.061 0.000 2.855 48 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.352 48 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.352 48 G C 0.074 174.959 174.900 -0.026 0.000 1.415 48 G CA -0.340 44.729 45.100 -0.052 0.000 0.871 48 G HN 0.338 nan 8.290 nan 0.000 0.543 49 c N 1.456 120.046 118.600 -0.018 0.000 2.645 49 c HA 0.427 4.997 4.570 -0.000 0.000 0.451 49 c C 1.056 175.153 174.090 0.013 0.000 1.018 49 c CA 0.313 56.649 56.329 0.012 0.000 1.180 49 c CB -1.529 41.006 42.510 0.042 0.000 1.563 49 c HN 0.791 nan 8.230 nan 0.000 0.551 50 D N 0.307 120.714 120.400 0.012 0.000 2.563 50 D HA 0.223 4.862 4.640 -0.000 0.000 0.237 50 D C 1.055 177.366 176.300 0.018 0.000 1.282 50 D CA 0.310 54.312 54.000 0.004 0.000 0.816 50 D CB -0.188 40.609 40.800 -0.006 0.000 1.066 50 D HN 0.513 nan 8.370 nan 0.000 0.501 51 A N 0.659 123.502 122.820 0.038 0.000 2.861 51 A HA -0.308 4.011 4.320 -0.000 0.000 0.261 51 A C 1.911 179.528 177.584 0.055 0.000 1.351 51 A CA 1.566 53.635 52.037 0.053 0.000 0.904 51 A CB -2.638 16.386 19.000 0.041 0.000 1.076 51 A HN 0.811 nan 8.150 nan 0.000 0.729 52 S N -1.181 114.545 115.700 0.042 0.000 2.399 52 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 52 S C 1.683 176.318 174.600 0.059 0.000 1.022 52 S CA 1.473 59.695 58.200 0.037 0.000 0.983 52 S CB -0.660 62.552 63.200 0.020 0.000 0.803 52 S HN 1.616 nan 8.310 nan 0.000 0.480 53 V N 1.464 121.429 119.914 0.085 0.000 2.720 53 V HA 0.028 4.148 4.120 -0.000 0.000 0.256 53 V C 1.985 178.196 176.094 0.195 0.000 1.082 53 V CA 1.452 63.831 62.300 0.132 0.000 1.101 53 V CB -0.610 31.304 31.823 0.151 0.000 0.693 53 V HN 0.625 nan 8.190 nan 0.000 0.479 54 L N -0.572 120.753 121.223 0.170 0.000 2.418 54 L HA 0.138 4.478 4.340 -0.000 0.000 0.218 54 L C 0.850 177.758 176.870 0.063 0.000 1.125 54 L CA 0.170 55.127 54.840 0.195 0.000 0.835 54 L CB -0.213 41.946 42.059 0.167 0.000 0.953 54 L HN 0.210 nan 8.230 nan 0.000 0.454 55 L N 0.828 122.072 121.223 0.035 0.000 2.410 55 L HA 0.079 4.419 4.340 -0.000 0.000 0.273 55 L C 0.005 176.847 176.870 -0.046 0.000 1.152 55 L CA -0.242 54.596 54.840 -0.004 0.000 0.855 55 L CB 0.358 42.420 42.059 0.005 0.000 1.129 55 L HN 0.022 nan 8.230 nan 0.000 0.463 56 D N 1.841 122.201 120.400 -0.067 0.000 2.372 56 D HA 0.101 4.741 4.640 -0.000 0.000 0.243 56 D C 0.075 176.344 176.300 -0.052 0.000 1.121 56 D CA 0.022 53.969 54.000 -0.088 0.000 0.898 56 D CB 1.180 41.928 40.800 -0.086 0.000 1.202 56 D HN 0.418 nan 8.370 nan 0.000 0.428 57 S N 0.208 115.878 115.700 -0.051 0.000 2.573 57 S HA 0.320 4.790 4.470 -0.000 0.000 0.277 57 S C 0.640 175.224 174.600 -0.027 0.000 1.346 57 S CA -0.349 57.833 58.200 -0.030 0.000 1.034 57 S CB 0.679 63.864 63.200 -0.024 0.000 0.879 57 S HN 0.583 nan 8.310 nan 0.000 0.528 58 T N -1.507 113.036 114.554 -0.018 0.000 2.858 58 T HA 0.711 5.061 4.350 -0.000 0.000 0.285 58 T C 1.187 175.879 174.700 -0.012 0.000 1.052 58 T CA -0.385 61.706 62.100 -0.016 0.000 1.009 58 T CB 0.982 69.843 68.868 -0.013 0.000 1.241 58 T HN 0.430 nan 8.240 nan 0.000 0.542 59 A N 0.814 123.627 122.820 -0.011 0.000 1.986 59 A HA -0.082 4.238 4.320 -0.000 0.000 0.220 59 A C 1.803 179.382 177.584 -0.007 0.000 1.171 59 A CA 1.507 53.539 52.037 -0.009 0.000 0.640 59 A CB -0.873 18.122 19.000 -0.008 0.000 0.811 59 A HN 0.778 nan 8.150 nan 0.000 0.451 60 N N -0.990 117.706 118.700 -0.007 0.000 2.205 60 N HA 0.087 4.827 4.740 -0.000 0.000 0.201 60 N C -0.480 175.027 175.510 -0.005 0.000 1.128 60 N CA 0.136 53.183 53.050 -0.005 0.000 0.867 60 N CB 0.166 38.650 38.487 -0.005 0.000 0.996 60 N HN 0.580 nan 8.380 nan 0.000 0.503 61 N N -0.353 118.344 118.700 -0.006 0.000 2.519 61 N HA 0.161 4.901 4.740 -0.000 0.000 0.291 61 N C -1.721 173.786 175.510 -0.006 0.000 1.107 61 N CA -0.182 52.864 53.050 -0.005 0.000 0.904 61 N CB 1.180 39.663 38.487 -0.006 0.000 1.500 61 N HN -0.272 nan 8.380 nan 0.000 0.510 62 T N 2.248 116.799 114.554 -0.004 0.000 2.747 62 T HA 0.593 4.942 4.350 -0.000 0.000 0.301 62 T C 0.366 175.066 174.700 -0.001 0.000 0.952 62 T CA -0.349 61.750 62.100 -0.002 0.000 0.983 62 T CB 0.564 69.433 68.868 0.002 0.000 0.930 62 T HN 0.597 nan 8.240 nan 0.000 0.494 63 A N 2.924 125.741 122.820 -0.004 0.000 2.259 63 A HA 0.387 4.707 4.320 -0.000 0.000 0.278 63 A C 1.384 178.973 177.584 0.008 0.000 1.107 63 A CA -0.560 51.476 52.037 -0.001 0.000 0.828 63 A CB 0.302 19.296 19.000 -0.010 0.000 1.111 63 A HN 0.861 nan 8.150 nan 0.000 0.498 64 E N 0.064 120.275 120.200 0.018 0.000 2.171 64 E HA -0.216 4.134 4.350 -0.000 0.000 0.197 64 E C 1.525 178.155 176.600 0.051 0.000 0.997 64 E CA 1.580 57.999 56.400 0.032 0.000 0.810 64 E CB -0.158 29.568 29.700 0.044 0.000 0.738 64 E HN 0.595 nan 8.360 nan 0.000 0.467 65 K N 0.551 120.978 120.400 0.045 0.000 2.173 65 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 65 K C 1.007 177.633 176.600 0.043 0.000 1.046 65 K CA 1.271 57.587 56.287 0.047 0.000 0.929 65 K CB -0.014 32.447 32.500 -0.066 0.000 0.720 65 K HN 0.118 nan 8.250 nan 0.000 0.453 66 D N -0.170 120.246 120.400 0.028 0.000 2.349 66 D HA 0.088 4.728 4.640 -0.000 0.000 0.214 66 D C 0.133 176.452 176.300 0.033 0.000 1.063 66 D CA 0.077 54.099 54.000 0.036 0.000 0.847 66 D CB 0.180 40.998 40.800 0.030 0.000 0.933 66 D HN 0.130 nan 8.370 nan 0.000 0.513 67 A N 0.876 123.711 122.820 0.025 0.000 2.406 67 A HA 0.082 4.402 4.320 -0.000 0.000 0.243 67 A C 1.596 179.173 177.584 -0.011 0.000 1.082 67 A CA -0.382 51.660 52.037 0.009 0.000 0.786 67 A CB 0.437 19.440 19.000 0.006 0.000 1.029 67 A HN -0.067 nan 8.150 nan 0.000 0.495 68 I N 1.730 122.283 120.570 -0.029 0.000 2.118 68 I HA -0.172 3.997 4.170 -0.000 0.000 0.241 68 I C -0.298 175.767 176.117 -0.087 0.000 1.070 68 I CA 2.005 63.263 61.300 -0.070 0.000 1.327 68 I CB -2.360 35.604 38.000 -0.060 0.000 1.034 68 I HN 0.534 nan 8.210 nan 0.000 0.405 69 P HA -0.070 nan 4.420 nan 0.000 0.226 69 P C 0.974 178.307 177.300 0.054 0.000 1.153 69 P CA 1.264 64.363 63.100 -0.001 0.000 0.777 69 P CB 0.022 31.724 31.700 0.003 0.000 0.794 70 N N -0.762 117.963 118.700 0.041 0.000 2.454 70 N HA 0.005 4.744 4.740 -0.000 0.000 0.177 70 N C 0.419 175.950 175.510 0.036 0.000 1.049 70 N CA 0.429 53.529 53.050 0.083 0.000 0.887 70 N CB -0.341 38.229 38.487 0.138 0.000 1.095 70 N HN 0.100 nan 8.380 nan 0.000 0.446 71 N N 1.658 120.341 118.700 -0.029 0.000 2.417 71 N HA 0.256 4.995 4.740 -0.000 0.000 0.274 71 N C -2.465 172.883 175.510 -0.270 0.000 0.987 71 N CA -1.867 51.160 53.050 -0.039 0.000 0.912 71 N CB 2.111 40.626 38.487 0.046 0.000 1.177 71 N HN -0.065 nan 8.380 nan 0.000 0.490 72 P HA 0.132 nan 4.420 nan 0.000 0.269 72 P C 0.235 177.529 177.300 -0.010 0.000 1.478 72 P CA 0.014 63.101 63.100 -0.021 0.000 1.045 72 P CB 0.072 31.821 31.700 0.082 0.000 1.512 73 S N -0.476 115.165 115.700 -0.097 0.000 2.406 73 S HA -0.008 4.461 4.470 -0.000 0.000 0.228 73 S C 1.077 175.705 174.600 0.046 0.000 1.020 73 S CA 0.092 58.288 58.200 -0.007 0.000 0.965 73 S CB -1.139 62.019 63.200 -0.071 0.000 0.798 73 S HN 0.092 nan 8.310 nan 0.000 0.488 74 L N 3.009 124.255 121.223 0.038 0.000 2.485 74 L HA 0.244 4.584 4.340 -0.000 0.000 0.275 74 L C 0.615 177.471 176.870 -0.024 0.000 1.207 74 L CA 0.125 54.947 54.840 -0.031 0.000 0.855 74 L CB 0.172 42.261 42.059 0.050 0.000 1.114 74 L HN 0.529 nan 8.230 nan 0.000 0.485 75 R N 1.499 121.880 120.500 -0.198 0.000 2.707 75 R HA 0.676 5.016 4.340 -0.000 0.000 0.272 75 R C 0.053 176.195 176.300 -0.264 0.000 1.011 75 R CA -0.263 55.750 56.100 -0.144 0.000 0.893 75 R CB 1.680 31.976 30.300 -0.005 0.000 1.233 75 R HN 0.641 nan 8.270 nan 0.000 0.464 76 G N 0.643 109.343 108.800 -0.168 0.000 2.192 76 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.193 76 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.193 76 G C 0.115 174.955 174.900 -0.100 0.000 0.999 76 G CA 0.000 45.027 45.100 -0.122 0.000 0.659 76 G HN 0.472 nan 8.290 nan 0.000 0.503 77 F N 1.344 121.316 119.950 0.037 0.000 2.161 77 F HA 0.037 4.564 4.527 -0.000 0.000 0.300 77 F C 2.432 178.251 175.800 0.032 0.000 1.089 77 F CA 1.861 59.881 58.000 0.033 0.000 1.282 77 F CB -0.178 38.839 39.000 0.029 0.000 1.010 77 F HN 0.326 nan 8.300 nan 0.000 0.485 78 E N 0.636 120.960 120.200 0.208 0.000 2.204 78 E HA -0.117 4.232 4.350 -0.000 0.000 0.194 78 E C 2.022 178.677 176.600 0.091 0.000 0.989 78 E CA 1.024 57.502 56.400 0.130 0.000 0.824 78 E CB -0.372 29.390 29.700 0.103 0.000 0.756 78 E HN 0.194 nan 8.360 nan 0.000 0.477 79 V N 0.923 120.883 119.914 0.076 0.000 2.358 79 V HA -0.213 3.906 4.120 -0.000 0.000 0.246 79 V C 2.304 178.433 176.094 0.058 0.000 1.047 79 V CA 1.355 63.690 62.300 0.059 0.000 1.035 79 V CB -0.483 31.369 31.823 0.049 0.000 0.658 79 V HN 0.299 nan 8.190 nan 0.000 0.452 80 I N 0.583 121.193 120.570 0.067 0.000 2.226 80 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 80 I C 2.567 178.727 176.117 0.071 0.000 1.100 80 I CA 1.903 63.244 61.300 0.069 0.000 1.374 80 I CB -1.737 36.315 38.000 0.087 0.000 1.057 80 I HN 0.332 nan 8.210 nan 0.000 0.413 81 T N 1.472 116.077 114.554 0.085 0.000 2.720 81 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 81 T C 2.064 176.794 174.700 0.050 0.000 1.037 81 T CA 1.682 63.823 62.100 0.068 0.000 1.144 81 T CB -0.316 68.596 68.868 0.072 0.000 0.864 81 T HN 0.463 nan 8.240 nan 0.000 0.444 82 A N 1.357 124.207 122.820 0.050 0.000 1.902 82 A HA 0.188 4.507 4.320 -0.000 0.000 0.217 82 A C 2.645 180.249 177.584 0.033 0.000 1.181 82 A CA 1.805 53.865 52.037 0.039 0.000 0.623 82 A CB -1.091 17.933 19.000 0.040 0.000 0.818 82 A HN 0.508 nan 8.150 nan 0.000 0.443 83 A N -0.124 122.718 122.820 0.037 0.000 1.902 83 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 83 A C 2.074 179.673 177.584 0.026 0.000 1.181 83 A CA 2.326 54.382 52.037 0.032 0.000 0.623 83 A CB -0.417 18.607 19.000 0.041 0.000 0.818 83 A HN 0.440 nan 8.150 nan 0.000 0.443 84 K N 0.326 120.744 120.400 0.030 0.000 2.097 84 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 84 K C 2.250 178.860 176.600 0.017 0.000 1.049 84 K CA 1.814 58.114 56.287 0.023 0.000 0.933 84 K CB -0.582 31.936 32.500 0.030 0.000 0.717 84 K HN 0.354 nan 8.250 nan 0.000 0.442 85 S N -0.538 115.174 115.700 0.020 0.000 2.359 85 S HA -0.136 4.333 4.470 -0.000 0.000 0.224 85 S C 1.953 176.560 174.600 0.010 0.000 1.035 85 S CA 1.467 59.677 58.200 0.016 0.000 1.018 85 S CB -0.560 62.651 63.200 0.019 0.000 0.876 85 S HN 0.460 nan 8.310 nan 0.000 0.448 86 A N 0.654 123.479 122.820 0.009 0.000 1.873 86 A HA 0.011 4.331 4.320 -0.000 0.000 0.215 86 A C 2.353 179.935 177.584 -0.004 0.000 1.186 86 A CA 1.764 53.803 52.037 0.003 0.000 0.616 86 A CB -1.021 17.981 19.000 0.003 0.000 0.823 86 A HN 0.458 nan 8.150 nan 0.000 0.442 87 V N 0.283 120.193 119.914 -0.007 0.000 2.427 87 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 87 V C 2.509 178.592 176.094 -0.019 0.000 1.051 87 V CA 1.990 64.276 62.300 -0.023 0.000 1.048 87 V CB -0.694 31.108 31.823 -0.034 0.000 0.666 87 V HN 0.496 nan 8.190 nan 0.000 0.456 88 E N 0.363 120.559 120.200 -0.007 0.000 2.153 88 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 88 E C 2.331 178.932 176.600 0.002 0.000 0.988 88 E CA 1.424 57.824 56.400 0.000 0.000 0.811 88 E CB -0.370 29.335 29.700 0.007 0.000 0.746 88 E HN 0.584 nan 8.360 nan 0.000 0.466 89 A N 1.027 123.848 122.820 0.001 0.000 1.929 89 A HA 0.026 4.345 4.320 -0.000 0.000 0.216 89 A C 2.310 179.894 177.584 -0.000 0.000 1.176 89 A CA 1.695 53.733 52.037 0.002 0.000 0.628 89 A CB -0.250 18.752 19.000 0.002 0.000 0.816 89 A HN 0.248 nan 8.150 nan 0.000 0.444 90 A N -1.189 121.628 122.820 -0.005 0.000 1.975 90 A HA 0.179 4.499 4.320 -0.000 0.000 0.215 90 A C 1.195 178.776 177.584 -0.006 0.000 1.170 90 A CA 1.243 53.275 52.037 -0.007 0.000 0.656 90 A CB -0.706 18.285 19.000 -0.014 0.000 0.821 90 A HN 1.225 nan 8.150 nan 0.000 0.449 91 c N -2.923 115.673 118.600 -0.007 0.000 3.362 91 c HA 0.546 5.116 4.570 -0.000 0.000 0.276 91 c C -3.251 170.843 174.090 0.007 0.000 1.102 91 c CA -2.717 53.612 56.329 0.000 0.000 1.361 91 c CB -0.190 42.317 42.510 -0.005 0.000 1.822 91 c HN 0.149 nan 8.230 nan 0.000 0.538 92 P HA 0.067 nan 4.420 nan 0.000 0.261 92 P C 0.298 177.616 177.300 0.029 0.000 1.173 92 P CA 1.447 64.557 63.100 0.018 0.000 0.760 92 P CB 0.254 31.965 31.700 0.018 0.000 0.783 93 Q N 0.176 119.994 119.800 0.030 0.000 2.453 93 Q HA -0.227 4.113 4.340 -0.000 0.000 0.294 93 Q C 0.332 176.374 176.000 0.069 0.000 1.295 93 Q CA 1.135 56.964 55.803 0.043 0.000 0.853 93 Q CB -2.144 26.618 28.738 0.041 0.000 1.193 93 Q HN 0.525 nan 8.270 nan 0.000 0.461 94 T N -2.142 112.454 114.554 0.070 0.000 3.098 94 T HA 0.150 4.500 4.350 -0.000 0.000 0.246 94 T C 0.489 175.298 174.700 0.181 0.000 0.983 94 T CA 0.447 62.628 62.100 0.134 0.000 1.094 94 T CB 0.720 69.653 68.868 0.108 0.000 1.035 94 T HN 0.116 nan 8.240 nan 0.000 0.456 95 V N 4.216 124.126 119.914 -0.008 0.000 2.432 95 V HA 0.453 4.573 4.120 -0.000 0.000 0.275 95 V C 0.406 176.510 176.094 0.016 0.000 1.043 95 V CA -1.048 61.163 62.300 -0.149 0.000 0.925 95 V CB 1.062 32.651 31.823 -0.390 0.000 0.985 95 V HN 0.577 nan 8.190 nan 0.000 0.466 96 S N 3.306 119.071 115.700 0.109 0.000 2.576 96 S HA 0.063 4.533 4.470 -0.000 0.000 0.276 96 S C 1.204 175.805 174.600 0.003 0.000 1.339 96 S CA -0.509 57.724 58.200 0.055 0.000 1.039 96 S CB 0.873 64.100 63.200 0.044 0.000 0.902 96 S HN 0.740 nan 8.310 nan 0.000 0.516 97 c N 1.901 120.505 118.600 0.007 0.000 2.422 97 c HA -0.002 4.568 4.570 -0.000 0.000 0.279 97 c C 3.093 177.173 174.090 -0.017 0.000 1.305 97 c CA 0.913 57.245 56.329 0.005 0.000 1.757 97 c CB -2.106 40.421 42.510 0.027 0.000 1.962 97 c HN 1.022 nan 8.230 nan 0.000 0.499 98 A N 0.863 123.669 122.820 -0.023 0.000 1.902 98 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 98 A C 1.828 179.334 177.584 -0.130 0.000 1.181 98 A CA 2.148 54.164 52.037 -0.035 0.000 0.623 98 A CB -0.555 18.429 19.000 -0.026 0.000 0.818 98 A HN 0.509 nan 8.150 nan 0.000 0.443 99 D N -0.071 120.206 120.400 -0.206 0.000 2.117 99 D HA -0.087 4.553 4.640 -0.000 0.000 0.198 99 D C 1.859 177.731 176.300 -0.713 0.000 0.982 99 D CA 1.013 54.702 54.000 -0.518 0.000 0.828 99 D CB -0.329 40.252 40.800 -0.364 0.000 0.967 99 D HN 0.509 nan 8.370 nan 0.000 0.464 100 I N 0.442 120.843 120.570 -0.281 0.000 2.208 100 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 100 I C 2.312 178.381 176.117 -0.079 0.000 1.097 100 I CA 0.555 61.813 61.300 -0.071 0.000 1.363 100 I CB -0.111 37.898 38.000 0.015 0.000 1.051 100 I HN 0.033 nan 8.210 nan 0.000 0.413 101 L N 1.074 122.233 121.223 -0.106 0.000 2.046 101 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 101 L C 2.533 179.241 176.870 -0.270 0.000 1.077 101 L CA 2.109 56.897 54.840 -0.087 0.000 0.747 101 L CB -0.845 41.221 42.059 0.011 0.000 0.896 101 L HN 0.182 nan 8.230 nan 0.000 0.432 102 A N -0.784 121.770 122.820 -0.443 0.000 1.877 102 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 102 A C 2.256 179.668 177.584 -0.286 0.000 1.186 102 A CA 1.895 53.504 52.037 -0.713 0.000 0.620 102 A CB -1.160 17.573 19.000 -0.445 0.000 0.822 102 A HN 0.510 nan 8.150 nan 0.000 0.443 103 F N 0.078 119.941 119.950 -0.145 0.000 2.095 103 F HA -0.218 4.309 4.527 -0.001 0.000 0.298 103 F C 2.897 178.623 175.800 -0.123 0.000 1.104 103 F CA 0.592 58.528 58.000 -0.107 0.000 1.232 103 F CB -0.202 38.763 39.000 -0.058 0.000 0.987 103 F HN 0.315 nan 8.300 nan 0.000 0.475 104 A N 0.156 123.024 122.820 0.079 0.000 1.930 104 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 104 A C 2.314 179.897 177.584 -0.001 0.000 1.175 104 A CA 1.496 53.549 52.037 0.027 0.000 0.627 104 A CB -1.049 17.964 19.000 0.021 0.000 0.815 104 A HN 0.332 nan 8.150 nan 0.000 0.443 105 A N -0.298 122.503 122.820 -0.032 0.000 1.898 105 A HA -0.155 4.164 4.320 -0.000 0.000 0.216 105 A C 2.280 179.905 177.584 0.067 0.000 1.181 105 A CA 1.614 53.673 52.037 0.036 0.000 0.620 105 A CB -0.504 18.523 19.000 0.045 0.000 0.819 105 A HN 0.433 nan 8.150 nan 0.000 0.442 106 R N 0.266 120.763 120.500 -0.005 0.000 2.073 106 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 106 R C 1.198 177.388 176.300 -0.184 0.000 1.134 106 R CA 2.066 58.044 56.100 -0.203 0.000 0.952 106 R CB -0.753 29.269 30.300 -0.465 0.000 0.850 106 R HN 0.468 nan 8.270 nan 0.000 0.433 107 D N 0.063 120.391 120.400 -0.121 0.000 2.144 107 D HA -0.085 4.555 4.640 -0.000 0.000 0.199 107 D C 1.908 178.131 176.300 -0.128 0.000 0.984 107 D CA 1.274 55.201 54.000 -0.122 0.000 0.834 107 D CB -0.125 40.624 40.800 -0.084 0.000 0.955 107 D HN 0.176 nan 8.370 nan 0.000 0.465 108 S N 0.475 116.131 115.700 -0.073 0.000 2.368 108 S HA -0.091 4.379 4.470 -0.000 0.000 0.224 108 S C 2.130 176.696 174.600 -0.056 0.000 1.029 108 S CA 0.980 59.136 58.200 -0.074 0.000 0.988 108 S CB -0.147 63.068 63.200 0.024 0.000 0.838 108 S HN 0.367 nan 8.310 nan 0.000 0.462 109 A N 1.897 124.741 122.820 0.041 0.000 1.933 109 A HA -0.167 4.152 4.320 -0.000 0.000 0.218 109 A C 1.913 179.508 177.584 0.018 0.000 1.175 109 A CA 1.654 53.757 52.037 0.110 0.000 0.628 109 A CB -0.833 18.357 19.000 0.316 0.000 0.814 109 A HN 0.642 nan 8.150 nan 0.000 0.444 110 N N -0.497 118.169 118.700 -0.057 0.000 2.142 110 N HA -0.075 4.665 4.740 -0.000 0.000 0.186 110 N C 1.728 177.150 175.510 -0.147 0.000 1.023 110 N CA 1.073 54.071 53.050 -0.088 0.000 0.852 110 N CB -0.141 38.273 38.487 -0.122 0.000 0.998 110 N HN 0.468 nan 8.380 nan 0.000 0.424 111 L N 0.394 121.448 121.223 -0.281 0.000 2.093 111 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 111 L C 2.422 179.051 176.870 -0.401 0.000 1.085 111 L CA 1.146 55.673 54.840 -0.522 0.000 0.755 111 L CB -0.248 41.139 42.059 -1.119 0.000 0.904 111 L HN 0.229 nan 8.230 nan 0.000 0.435 112 A N -1.036 121.643 122.820 -0.234 0.000 2.081 112 A HA 0.196 4.515 4.320 -0.000 0.000 0.214 112 A C 1.859 179.465 177.584 0.037 0.000 1.158 112 A CA 1.180 53.214 52.037 -0.005 0.000 0.724 112 A CB -0.175 18.864 19.000 0.065 0.000 0.826 112 A HN 0.417 nan 8.150 nan 0.000 0.463 113 G N -1.888 106.922 108.800 0.017 0.000 4.162 113 G HA2 0.270 4.230 3.960 -0.000 0.000 0.252 113 G HA3 0.270 4.230 3.960 -0.000 0.000 0.252 113 G C 0.210 175.139 174.900 0.049 0.000 1.064 113 G CA 0.572 45.704 45.100 0.053 0.000 0.850 113 G HN 0.337 nan 8.290 nan 0.000 0.454 114 N N -0.097 118.612 118.700 0.015 0.000 2.714 114 N HA -0.181 4.559 4.740 -0.000 0.000 0.250 114 N C -0.195 175.337 175.510 0.036 0.000 1.117 114 N CA 0.530 53.589 53.050 0.014 0.000 0.719 114 N CB -1.509 36.993 38.487 0.024 0.000 1.081 114 N HN 0.449 nan 8.380 nan 0.000 0.557 115 I N 0.391 120.994 120.570 0.056 0.000 2.304 115 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 115 I C 0.759 176.948 176.117 0.120 0.000 1.018 115 I CA -0.186 61.177 61.300 0.105 0.000 1.260 115 I CB 1.536 39.621 38.000 0.141 0.000 1.390 115 I HN 0.085 nan 8.210 nan 0.000 0.475 116 T N 5.949 120.570 114.554 0.111 0.000 2.907 116 T HA 0.754 5.103 4.350 -0.000 0.000 0.292 116 T C -1.311 173.478 174.700 0.148 0.000 1.043 116 T CA -0.370 61.740 62.100 0.017 0.000 1.003 116 T CB 1.262 70.101 68.868 -0.048 0.000 1.084 116 T HN 0.468 nan 8.240 nan 0.000 0.483 117 Y N -0.153 120.151 120.300 0.006 0.000 2.677 117 Y HA 0.578 5.128 4.550 -0.000 0.000 0.334 117 Y C -0.963 174.947 175.900 0.016 0.000 1.196 117 Y CA -1.398 56.705 58.100 0.006 0.000 1.059 117 Y CB 0.721 39.181 38.460 0.000 0.000 1.315 117 Y HN 0.500 nan 8.280 nan 0.000 0.455 118 Q N 1.349 121.254 119.800 0.174 0.000 2.259 118 Q HA 0.624 4.964 4.340 -0.000 0.000 0.249 118 Q C -1.138 175.001 176.000 0.232 0.000 0.914 118 Q CA -1.090 54.783 55.803 0.116 0.000 0.904 118 Q CB 2.478 31.269 28.738 0.089 0.000 1.213 118 Q HN 0.552 nan 8.270 nan 0.000 0.428 119 V N 4.369 124.412 119.914 0.214 0.000 2.357 119 V HA 0.268 4.388 4.120 -0.000 0.000 0.284 119 V C -2.208 174.051 176.094 0.276 0.000 1.018 119 V CA -2.070 60.409 62.300 0.299 0.000 0.841 119 V CB 1.191 33.251 31.823 0.394 0.000 0.991 119 V HN 0.662 nan 8.190 nan 0.000 0.437 120 P HA 0.213 nan 4.420 nan 0.000 0.266 120 P C -0.263 177.107 177.300 0.116 0.000 1.195 120 P CA 0.304 63.486 63.100 0.136 0.000 0.768 120 P CB 0.640 32.387 31.700 0.078 0.000 0.838 121 S N 0.664 116.424 115.700 0.100 0.000 2.811 121 S HA 0.797 5.267 4.470 -0.000 0.000 0.311 121 S C 0.578 174.975 174.600 -0.339 0.000 1.152 121 S CA -0.192 57.995 58.200 -0.021 0.000 0.864 121 S CB 1.448 64.809 63.200 0.268 0.000 1.226 121 S HN 0.764 nan 8.310 nan 0.000 0.541 122 G N 0.124 108.481 108.800 -0.739 0.000 2.175 122 G HA2 -0.149 3.810 3.960 -0.000 0.000 0.182 122 G HA3 -0.149 3.810 3.960 -0.000 0.000 0.182 122 G C -0.119 174.372 174.900 -0.681 0.000 1.003 122 G CA -0.484 43.717 45.100 -1.499 0.000 0.666 122 G HN 0.754 nan 8.290 nan 0.000 0.506 123 R N 0.408 120.687 120.500 -0.367 0.000 2.679 123 R HA 0.517 4.857 4.340 -0.000 0.000 0.268 123 R C 0.531 176.740 176.300 -0.151 0.000 1.044 123 R CA 0.085 56.064 56.100 -0.202 0.000 1.105 123 R CB 0.429 30.650 30.300 -0.131 0.000 0.989 123 R HN 0.147 nan 8.270 nan 0.000 0.447 124 R N 1.161 121.603 120.500 -0.096 0.000 2.787 124 R HA 0.267 4.607 4.340 -0.000 0.000 0.271 124 R C -0.785 175.501 176.300 -0.024 0.000 0.993 124 R CA -0.911 55.161 56.100 -0.047 0.000 0.993 124 R CB 1.161 31.439 30.300 -0.037 0.000 1.155 124 R HN 0.560 nan 8.270 nan 0.000 0.486 125 D N 0.614 121.011 120.400 -0.004 0.000 2.249 125 D HA 0.262 4.902 4.640 -0.000 0.000 0.246 125 D C 0.522 176.824 176.300 0.003 0.000 1.114 125 D CA 0.057 54.060 54.000 0.004 0.000 0.854 125 D CB 1.664 42.472 40.800 0.014 0.000 1.132 125 D HN 0.566 nan 8.370 nan 0.000 0.461 126 G N 0.033 108.834 108.800 0.003 0.000 2.616 126 G HA2 0.347 4.306 3.960 -0.000 0.000 0.268 126 G HA3 0.347 4.306 3.960 -0.000 0.000 0.268 126 G C 0.655 175.558 174.900 0.005 0.000 1.213 126 G CA -0.341 44.760 45.100 0.001 0.000 0.926 126 G HN 0.448 nan 8.290 nan 0.000 0.523 127 T N -3.292 111.264 114.554 0.003 0.000 3.170 127 T HA 0.416 4.765 4.350 -0.000 0.000 0.288 127 T C -0.053 174.648 174.700 0.002 0.000 0.992 127 T CA -0.234 61.868 62.100 0.004 0.000 0.909 127 T CB 0.167 69.037 68.868 0.003 0.000 1.133 127 T HN 0.288 nan 8.240 nan 0.000 0.530 128 V N 1.330 121.244 119.914 0.001 0.000 2.604 128 V HA 0.825 4.944 4.120 -0.000 0.000 0.305 128 V C -0.604 175.491 176.094 0.001 0.000 1.043 128 V CA -0.658 61.642 62.300 -0.001 0.000 0.888 128 V CB 1.835 33.655 31.823 -0.004 0.000 0.995 128 V HN 0.388 nan 8.190 nan 0.000 0.429 129 S N 5.063 120.764 115.700 0.001 0.000 2.689 129 S HA 0.714 5.184 4.470 -0.000 0.000 0.274 129 S C -1.527 173.074 174.600 0.002 0.000 1.176 129 S CA -0.431 57.772 58.200 0.005 0.000 1.014 129 S CB 0.591 63.797 63.200 0.010 0.000 1.071 129 S HN 0.582 nan 8.310 nan 0.000 0.478 130 L N 4.366 125.589 121.223 0.001 0.000 2.381 130 L HA 0.604 4.943 4.340 -0.000 0.000 0.274 130 L C 1.284 178.154 176.870 0.000 0.000 0.988 130 L CA -0.847 53.993 54.840 -0.001 0.000 0.824 130 L CB 1.797 43.853 42.059 -0.004 0.000 1.263 130 L HN 0.783 nan 8.230 nan 0.000 0.410 131 A N 1.836 124.658 122.820 0.003 0.000 1.948 131 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 131 A C 2.301 179.885 177.584 -0.001 0.000 1.177 131 A CA 2.355 54.395 52.037 0.004 0.000 0.636 131 A CB -0.526 18.479 19.000 0.008 0.000 0.815 131 A HN 0.880 nan 8.150 nan 0.000 0.449 132 S N -0.110 115.589 115.700 -0.001 0.000 2.382 132 S HA -0.222 4.248 4.470 -0.000 0.000 0.228 132 S C 1.687 176.283 174.600 -0.007 0.000 1.027 132 S CA 1.496 59.695 58.200 -0.002 0.000 0.991 132 S CB -0.517 62.682 63.200 -0.001 0.000 0.823 132 S HN 0.702 nan 8.310 nan 0.000 0.469 133 E N 1.714 121.907 120.200 -0.010 0.000 2.072 133 E HA 0.033 4.383 4.350 -0.000 0.000 0.190 133 E C 2.504 179.088 176.600 -0.026 0.000 0.982 133 E CA 0.883 57.273 56.400 -0.017 0.000 0.803 133 E CB -0.411 29.277 29.700 -0.020 0.000 0.755 133 E HN 0.692 nan 8.360 nan 0.000 0.453 134 A N 1.915 124.718 122.820 -0.028 0.000 1.902 134 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 134 A C 1.884 179.436 177.584 -0.053 0.000 1.181 134 A CA 1.464 53.471 52.037 -0.050 0.000 0.623 134 A CB -0.527 18.455 19.000 -0.030 0.000 0.818 134 A HN 0.128 nan 8.150 nan 0.000 0.443 135 N N 0.394 119.077 118.700 -0.030 0.000 2.094 135 N HA -0.154 4.586 4.740 -0.000 0.000 0.191 135 N C 1.742 177.243 175.510 -0.015 0.000 1.023 135 N CA 1.761 54.796 53.050 -0.024 0.000 0.857 135 N CB -0.470 38.011 38.487 -0.010 0.000 1.013 135 N HN 0.506 nan 8.380 nan 0.000 0.426 136 A N 0.093 122.910 122.820 -0.005 0.000 1.975 136 A HA 0.016 4.335 4.320 -0.000 0.000 0.215 136 A C 1.988 179.591 177.584 0.032 0.000 1.170 136 A CA 0.738 52.786 52.037 0.019 0.000 0.656 136 A CB 0.045 19.053 19.000 0.015 0.000 0.821 136 A HN 0.132 nan 8.150 nan 0.000 0.449 137 Q N -0.456 119.344 119.800 -0.001 0.000 2.339 137 Q HA 0.187 4.527 4.340 -0.000 0.000 0.205 137 Q C 0.111 176.131 176.000 0.034 0.000 0.925 137 Q CA 0.241 56.049 55.803 0.008 0.000 0.898 137 Q CB 0.138 28.854 28.738 -0.037 0.000 1.013 137 Q HN 0.449 nan 8.270 nan 0.000 0.504 138 I N 3.941 124.467 120.570 -0.073 0.000 2.471 138 I HA 0.149 4.318 4.170 -0.000 0.000 0.286 138 I C -2.020 174.063 176.117 -0.057 0.000 1.079 138 I CA -2.434 58.754 61.300 -0.187 0.000 1.398 138 I CB -0.079 37.678 38.000 -0.404 0.000 1.403 138 I HN -0.140 nan 8.210 nan 0.000 0.530 139 P HA 0.050 nan 4.420 nan 0.000 0.269 139 P C -0.151 176.993 177.300 -0.259 0.000 1.209 139 P CA -0.119 63.028 63.100 0.078 0.000 0.776 139 P CB 0.594 32.536 31.700 0.404 0.000 0.876 140 S N 2.659 117.813 115.700 -0.909 0.000 2.554 140 S HA 0.353 4.823 4.470 -0.000 0.000 0.278 140 S C -1.505 172.873 174.600 -0.370 0.000 1.242 140 S CA -1.757 56.041 58.200 -0.669 0.000 1.051 140 S CB 0.338 63.026 63.200 -0.853 0.000 0.986 140 S HN 0.279 nan 8.310 nan 0.000 0.502 141 P HA 0.008 nan 4.420 nan 0.000 0.230 141 P C 0.979 178.324 177.300 0.075 0.000 1.158 141 P CA 0.681 63.809 63.100 0.046 0.000 0.769 141 P CB -0.009 31.739 31.700 0.080 0.000 0.807 142 L N -2.238 118.997 121.223 0.019 0.000 2.558 142 L HA 0.111 4.451 4.340 -0.000 0.000 0.225 142 L C 1.109 178.130 176.870 0.251 0.000 1.128 142 L CA -0.161 54.747 54.840 0.115 0.000 0.868 142 L CB -0.652 41.457 42.059 0.083 0.000 1.006 142 L HN -0.164 nan 8.230 nan 0.000 0.454 143 F N 2.124 122.140 119.950 0.109 0.000 2.553 143 F HA 0.009 4.535 4.527 -0.000 0.000 0.356 143 F C 1.060 176.918 175.800 0.096 0.000 1.142 143 F CA -1.115 56.947 58.000 0.103 0.000 1.322 143 F CB -0.117 38.956 39.000 0.123 0.000 1.126 143 F HN 0.199 nan 8.300 nan 0.000 0.599 144 N N 1.062 119.905 118.700 0.239 0.000 2.448 144 N HA 0.452 5.191 4.740 -0.000 0.000 0.274 144 N C 0.581 176.153 175.510 0.104 0.000 1.239 144 N CA -0.063 53.071 53.050 0.141 0.000 0.982 144 N CB -0.040 38.500 38.487 0.088 0.000 1.199 144 N HN 0.464 nan 8.380 nan 0.000 0.576 145 A N -0.292 122.572 122.820 0.074 0.000 1.892 145 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 145 A C 2.005 179.606 177.584 0.028 0.000 1.188 145 A CA 2.431 54.500 52.037 0.053 0.000 0.631 145 A CB -1.769 17.255 19.000 0.040 0.000 0.822 145 A HN 0.804 nan 8.150 nan 0.000 0.447 146 T N 0.004 114.563 114.554 0.008 0.000 2.720 146 T HA -0.202 4.147 4.350 -0.000 0.000 0.268 146 T C 2.055 176.724 174.700 -0.052 0.000 1.037 146 T CA 1.848 63.939 62.100 -0.016 0.000 1.144 146 T CB -0.296 68.558 68.868 -0.023 0.000 0.864 146 T HN 0.651 nan 8.240 nan 0.000 0.444 147 Q N 0.245 119.973 119.800 -0.120 0.000 2.119 147 Q HA 0.042 4.382 4.340 -0.000 0.000 0.201 147 Q C 2.395 178.305 176.000 -0.149 0.000 0.972 147 Q CA 1.004 56.611 55.803 -0.327 0.000 0.847 147 Q CB -0.349 27.931 28.738 -0.763 0.000 0.903 147 Q HN 0.472 nan 8.270 nan 0.000 0.433 148 L N 0.119 121.380 121.223 0.064 0.000 2.027 148 L HA -0.193 4.147 4.340 -0.000 0.000 0.206 148 L C 2.286 179.269 176.870 0.189 0.000 1.074 148 L CA 1.005 55.979 54.840 0.224 0.000 0.745 148 L CB -0.391 41.757 42.059 0.148 0.000 0.898 148 L HN 0.238 nan 8.230 nan 0.000 0.433 149 I N 0.038 120.659 120.570 0.086 0.000 2.163 149 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 149 I C 2.236 178.437 176.117 0.141 0.000 1.085 149 I CA 1.213 62.567 61.300 0.089 0.000 1.347 149 I CB -0.428 37.597 38.000 0.042 0.000 1.044 149 I HN 0.346 nan 8.210 nan 0.000 0.408 150 N N 0.232 118.982 118.700 0.084 0.000 2.120 150 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 150 N C 2.004 177.582 175.510 0.115 0.000 1.024 150 N CA 1.606 54.694 53.050 0.063 0.000 0.852 150 N CB -0.543 37.939 38.487 -0.008 0.000 1.003 150 N HN 0.254 nan 8.380 nan 0.000 0.424 151 S N -0.004 115.812 115.700 0.192 0.000 2.359 151 S HA -0.104 4.366 4.470 -0.000 0.000 0.223 151 S C 1.805 176.582 174.600 0.294 0.000 1.039 151 S CA 1.019 59.391 58.200 0.288 0.000 1.042 151 S CB -0.368 63.145 63.200 0.522 0.000 0.915 151 S HN 0.217 nan 8.310 nan 0.000 0.439 152 F N 1.794 121.873 119.950 0.216 0.000 2.206 152 F HA 0.228 4.755 4.527 -0.000 0.000 0.298 152 F C 2.610 178.455 175.800 0.074 0.000 1.090 152 F CA 0.574 58.713 58.000 0.232 0.000 1.323 152 F CB -0.992 38.157 39.000 0.249 0.000 1.028 152 F HN 0.301 nan 8.300 nan 0.000 0.492 153 A N -0.274 122.673 122.820 0.212 0.000 1.933 153 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 153 A C 2.188 179.779 177.584 0.012 0.000 1.175 153 A CA 1.815 53.909 52.037 0.095 0.000 0.628 153 A CB -0.979 18.064 19.000 0.073 0.000 0.814 153 A HN 0.448 nan 8.150 nan 0.000 0.444 154 N N -0.629 118.058 118.700 -0.021 0.000 2.520 154 N HA -0.093 4.646 4.740 -0.000 0.000 0.185 154 N C 0.260 175.661 175.510 -0.181 0.000 1.068 154 N CA 0.718 53.716 53.050 -0.087 0.000 0.911 154 N CB 0.030 38.466 38.487 -0.086 0.000 0.961 154 N HN 0.204 nan 8.380 nan 0.000 0.446 155 K N 0.431 120.678 120.400 -0.255 0.000 2.514 155 K HA 0.063 4.383 4.320 -0.000 0.000 0.207 155 K C 0.607 177.097 176.600 -0.184 0.000 1.035 155 K CA 0.389 56.443 56.287 -0.387 0.000 1.113 155 K CB 0.173 32.094 32.500 -0.965 0.000 0.846 155 K HN 0.327 nan 8.250 nan 0.000 0.491 156 T N -2.700 111.803 114.554 -0.084 0.000 6.412 156 T HA -0.205 4.145 4.350 -0.000 0.000 0.279 156 T C 0.084 174.801 174.700 0.028 0.000 2.177 156 T CA 0.755 62.839 62.100 -0.027 0.000 3.599 156 T CB -2.219 66.626 68.868 -0.039 0.000 1.259 156 T HN 0.206 nan 8.240 nan 0.000 1.146 157 L N 2.604 123.879 121.223 0.086 0.000 2.309 157 L HA 0.653 4.993 4.340 -0.000 0.000 0.282 157 L C 1.361 178.342 176.870 0.185 0.000 1.036 157 L CA -0.483 54.463 54.840 0.175 0.000 0.806 157 L CB 1.666 43.937 42.059 0.352 0.000 1.220 157 L HN 0.499 nan 8.230 nan 0.000 0.429 158 T N -0.617 114.012 114.554 0.125 0.000 2.766 158 T HA 0.291 4.640 4.350 -0.000 0.000 0.295 158 T C 1.268 176.020 174.700 0.087 0.000 1.024 158 T CA -0.063 62.091 62.100 0.089 0.000 1.018 158 T CB 1.380 70.279 68.868 0.051 0.000 1.002 158 T HN 0.643 nan 8.240 nan 0.000 0.532 159 A N 0.426 123.278 122.820 0.053 0.000 1.908 159 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 159 A C 2.043 179.628 177.584 0.002 0.000 1.181 159 A CA 2.078 54.127 52.037 0.020 0.000 0.627 159 A CB -1.292 17.718 19.000 0.018 0.000 0.818 159 A HN 0.998 nan 8.150 nan 0.000 0.445 160 D N -0.691 119.721 120.400 0.019 0.000 2.144 160 D HA -0.108 4.531 4.640 -0.000 0.000 0.200 160 D C 1.906 178.224 176.300 0.031 0.000 0.978 160 D CA 1.408 55.421 54.000 0.022 0.000 0.833 160 D CB -0.130 40.681 40.800 0.020 0.000 0.961 160 D HN 0.621 nan 8.370 nan 0.000 0.470 161 E N -0.545 119.678 120.200 0.039 0.000 2.150 161 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 161 E C 1.939 178.563 176.600 0.041 0.000 0.985 161 E CA 0.382 56.814 56.400 0.054 0.000 0.814 161 E CB -0.103 29.645 29.700 0.079 0.000 0.752 161 E HN 0.327 nan 8.360 nan 0.000 0.466 162 M N 0.919 120.487 119.600 -0.054 0.000 2.086 162 M HA -0.145 4.334 4.480 -0.000 0.000 0.261 162 M C 2.168 178.316 176.300 -0.253 0.000 1.067 162 M CA 1.411 56.445 55.300 -0.443 0.000 1.116 162 M CB -0.191 31.988 32.600 -0.702 0.000 1.348 162 M HN 0.029 nan 8.290 nan 0.000 0.407 163 V N 0.344 120.220 119.914 -0.063 0.000 2.343 163 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 163 V C 2.371 178.634 176.094 0.282 0.000 1.051 163 V CA 2.241 64.602 62.300 0.102 0.000 1.036 163 V CB -1.330 30.561 31.823 0.114 0.000 0.654 163 V HN 0.521 nan 8.190 nan 0.000 0.451 164 T N 0.420 115.124 114.554 0.249 0.000 2.684 164 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 164 T C 1.862 176.881 174.700 0.531 0.000 1.036 164 T CA 1.623 63.985 62.100 0.437 0.000 1.148 164 T CB -0.315 68.676 68.868 0.205 0.000 0.863 164 T HN 0.302 nan 8.240 nan 0.000 0.436 165 L N 0.861 122.219 121.223 0.225 0.000 2.201 165 L HA -0.030 4.309 4.340 -0.000 0.000 0.212 165 L C 2.703 179.595 176.870 0.036 0.000 1.105 165 L CA 0.661 55.592 54.840 0.150 0.000 0.775 165 L CB -0.445 41.608 42.059 -0.010 0.000 0.913 165 L HN 0.209 nan 8.230 nan 0.000 0.440 166 S N 0.146 115.779 115.700 -0.112 0.000 2.442 166 S HA -0.122 4.348 4.470 -0.000 0.000 0.236 166 S C 1.975 176.106 174.600 -0.782 0.000 1.007 166 S CA 1.041 58.968 58.200 -0.455 0.000 0.965 166 S CB -0.418 62.636 63.200 -0.242 0.000 0.773 166 S HN 0.628 nan 8.310 nan 0.000 0.504 167 G N 1.013 109.644 108.800 -0.282 0.000 2.535 167 G HA2 0.032 3.992 3.960 -0.000 0.000 0.218 167 G HA3 0.032 3.992 3.960 -0.000 0.000 0.218 167 G C 1.350 176.044 174.900 -0.344 0.000 1.122 167 G CA 0.638 45.460 45.100 -0.462 0.000 0.769 167 G HN 0.554 nan 8.290 nan 0.000 0.549 168 A N 0.300 123.036 122.820 -0.141 0.000 2.070 168 A HA -0.068 4.251 4.320 -0.000 0.000 0.220 168 A C 1.779 179.313 177.584 -0.083 0.000 1.159 168 A CA 1.093 53.106 52.037 -0.040 0.000 0.656 168 A CB -0.666 18.432 19.000 0.162 0.000 0.800 168 A HN 0.630 nan 8.150 nan 0.000 0.453 169 H N -1.207 117.597 119.070 -0.444 0.000 2.562 169 H HA 0.069 4.625 4.556 -0.000 0.000 0.272 169 H C 1.883 177.040 175.328 -0.286 0.000 1.019 169 H CA 0.279 56.099 56.048 -0.380 0.000 1.160 169 H CB 0.216 29.700 29.762 -0.462 0.000 1.334 169 H HN 0.508 nan 8.280 nan 0.000 0.611 170 S N 0.671 116.242 115.700 -0.216 0.000 2.555 170 S HA 0.021 4.491 4.470 -0.000 0.000 0.230 170 S C 0.775 175.353 174.600 -0.036 0.000 0.978 170 S CA 0.188 58.322 58.200 -0.110 0.000 0.934 170 S CB -0.075 62.998 63.200 -0.212 0.000 0.766 170 S HN 0.410 nan 8.310 nan 0.000 0.533 171 I N -4.328 116.236 120.570 -0.010 0.000 3.264 171 I HA 0.839 5.009 4.170 -0.000 0.000 0.315 171 I C 0.390 176.524 176.117 0.029 0.000 1.154 171 I CA -0.713 60.600 61.300 0.023 0.000 0.962 171 I CB 1.366 39.396 38.000 0.050 0.000 1.265 171 I HN 0.155 nan 8.210 nan 0.000 0.463 172 G N 1.175 109.993 108.800 0.030 0.000 2.725 172 G HA2 0.162 4.122 3.960 -0.000 0.000 0.220 172 G HA3 0.162 4.122 3.960 -0.000 0.000 0.220 172 G C -0.721 174.177 174.900 -0.003 0.000 1.357 172 G CA -0.131 44.981 45.100 0.021 0.000 0.866 172 G HN 1.958 nan 8.290 nan 0.000 0.548 173 V N -3.445 116.463 119.914 -0.010 0.000 3.160 173 V HA 1.070 5.190 4.120 -0.000 0.000 0.310 173 V C 0.243 176.337 176.094 -0.001 0.000 1.181 173 V CA -0.040 62.250 62.300 -0.016 0.000 1.047 173 V CB 1.500 33.301 31.823 -0.036 0.000 1.068 173 V HN 2.832 nan 8.190 nan 0.000 0.441 174 A N 0.178 123.027 122.820 0.048 0.000 2.393 174 A HA 0.838 5.158 4.320 -0.000 0.000 0.306 174 A C -0.836 176.852 177.584 0.172 0.000 1.050 174 A CA -0.668 51.459 52.037 0.149 0.000 0.724 174 A CB 0.772 19.908 19.000 0.226 0.000 1.248 174 A HN 1.120 nan 8.150 nan 0.000 0.424 175 H N 0.401 119.508 119.070 0.062 0.000 2.790 175 H HA 0.123 4.679 4.556 -0.000 0.000 0.358 175 H C 1.330 176.544 175.328 -0.191 0.000 1.103 175 H CA 0.569 56.604 56.048 -0.022 0.000 1.426 175 H CB 0.684 30.404 29.762 -0.069 0.000 1.424 175 H HN 0.713 nan 8.280 nan 0.000 0.599 176 c N 1.012 119.491 118.600 -0.201 0.000 2.385 176 c HA -0.254 4.316 4.570 -0.000 0.000 0.275 176 c C 2.792 176.436 174.090 -0.743 0.000 1.199 176 c CA 1.846 57.781 56.329 -0.656 0.000 1.782 176 c CB -1.138 41.215 42.510 -0.263 0.000 2.068 176 c HN 0.986 nan 8.230 nan 0.000 0.471 177 S N 1.319 116.833 115.700 -0.310 0.000 2.469 177 S HA -0.142 4.328 4.470 -0.000 0.000 0.238 177 S C 1.615 176.097 174.600 -0.197 0.000 0.998 177 S CA 1.568 59.641 58.200 -0.213 0.000 0.957 177 S CB -0.673 62.453 63.200 -0.124 0.000 0.764 177 S HN 0.823 nan 8.310 nan 0.000 0.514 178 S N 1.042 116.621 115.700 -0.202 0.000 2.522 178 S HA 0.130 4.599 4.470 -0.000 0.000 0.227 178 S C 1.020 175.662 174.600 0.071 0.000 0.986 178 S CA 0.117 58.301 58.200 -0.028 0.000 0.929 178 S CB -0.771 62.483 63.200 0.090 0.000 0.769 178 S HN 0.860 nan 8.310 nan 0.000 0.529 179 F N -0.229 119.735 119.950 0.024 0.000 2.899 179 F HA 0.399 4.926 4.527 -0.000 0.000 0.337 179 F C 1.415 177.232 175.800 0.027 0.000 1.129 179 F CA -0.090 57.917 58.000 0.012 0.000 1.128 179 F CB -0.708 38.272 39.000 -0.034 0.000 1.154 179 F HN 0.086 nan 8.300 nan 0.000 0.531 180 T N -1.432 113.037 114.554 -0.141 0.000 2.929 180 T HA -0.221 4.129 4.350 -0.000 0.000 0.271 180 T C 1.788 176.589 174.700 0.169 0.000 1.085 180 T CA 1.388 63.522 62.100 0.056 0.000 1.125 180 T CB -0.778 68.127 68.868 0.062 0.000 0.874 180 T HN 0.574 nan 8.240 nan 0.000 0.494 181 N N 2.498 121.282 118.700 0.141 0.000 2.192 181 N HA -0.242 4.497 4.740 -0.000 0.000 0.188 181 N C 1.741 177.423 175.510 0.288 0.000 1.013 181 N CA 1.186 54.350 53.050 0.190 0.000 0.863 181 N CB -0.423 38.161 38.487 0.163 0.000 0.990 181 N HN 0.505 nan 8.380 nan 0.000 0.430 182 R N -0.199 120.428 120.500 0.212 0.000 2.276 182 R HA 0.280 4.620 4.340 -0.000 0.000 0.196 182 R C 1.849 178.129 176.300 -0.034 0.000 0.961 182 R CA 0.184 56.340 56.100 0.095 0.000 1.024 182 R CB 0.190 30.491 30.300 0.002 0.000 0.940 182 R HN 0.270 nan 8.270 nan 0.000 0.480 183 L N -1.132 120.072 121.223 -0.033 0.000 2.470 183 L HA 0.205 4.545 4.340 -0.000 0.000 0.219 183 L C -0.180 176.382 176.870 -0.514 0.000 1.071 183 L CA 0.308 54.954 54.840 -0.324 0.000 0.850 183 L CB 0.339 42.135 42.059 -0.439 0.000 1.040 183 L HN 0.023 nan 8.230 nan 0.000 0.475 184 Y N -0.704 119.649 120.300 0.087 0.000 2.442 184 Y HA 0.282 4.832 4.550 -0.000 0.000 0.344 184 Y C 0.396 176.357 175.900 0.103 0.000 0.976 184 Y CA -1.520 56.626 58.100 0.076 0.000 1.040 184 Y CB 1.146 39.631 38.460 0.043 0.000 1.228 184 Y HN 0.015 nan 8.280 nan 0.000 0.451 185 N N 0.027 118.871 118.700 0.240 0.000 2.708 185 N HA -0.299 4.441 4.740 -0.000 0.000 0.251 185 N C -0.562 175.038 175.510 0.149 0.000 1.123 185 N CA 0.388 53.535 53.050 0.161 0.000 0.739 185 N CB -1.092 37.467 38.487 0.120 0.000 1.113 185 N HN 0.468 nan 8.380 nan 0.000 0.561 186 F N 1.768 121.747 119.950 0.048 0.000 2.539 186 F HA 0.033 4.560 4.527 -0.001 0.000 0.340 186 F C 1.322 177.138 175.800 0.028 0.000 1.185 186 F CA 0.011 58.031 58.000 0.033 0.000 1.333 186 F CB 0.396 39.406 39.000 0.017 0.000 1.152 186 F HN 0.044 nan 8.300 nan 0.000 0.602 187 N N 2.999 121.568 118.700 -0.219 0.000 2.819 187 N HA 0.145 4.885 4.740 -0.000 0.000 0.284 187 N C -1.490 174.120 175.510 0.168 0.000 1.196 187 N CA 0.022 53.041 53.050 -0.052 0.000 1.114 187 N CB -0.200 38.179 38.487 -0.180 0.000 1.437 187 N HN 0.618 nan 8.380 nan 0.000 0.518 188 S N -0.291 115.527 115.700 0.197 0.000 2.611 188 S HA 0.362 4.831 4.470 -0.000 0.000 0.268 188 S C 1.059 175.721 174.600 0.104 0.000 1.156 188 S CA -0.547 57.755 58.200 0.171 0.000 0.817 188 S CB 0.744 64.076 63.200 0.219 0.000 1.122 188 S HN 0.186 nan 8.310 nan 0.000 0.466 189 G N 1.399 110.241 108.800 0.071 0.000 2.446 189 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.217 189 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.217 189 G C 1.504 176.432 174.900 0.046 0.000 1.168 189 G CA 1.419 46.548 45.100 0.049 0.000 0.771 189 G HN 1.446 nan 8.290 nan 0.000 0.551 190 S N -0.580 115.144 115.700 0.039 0.000 2.489 190 S HA 0.323 4.793 4.470 -0.000 0.000 0.228 190 S C 1.989 176.613 174.600 0.040 0.000 0.995 190 S CA 1.090 59.305 58.200 0.025 0.000 0.934 190 S CB -0.106 63.092 63.200 -0.003 0.000 0.771 190 S HN 1.655 nan 8.310 nan 0.000 0.522 191 G N 0.763 109.611 108.800 0.079 0.000 2.176 191 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.253 191 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.253 191 G C -0.036 174.933 174.900 0.116 0.000 0.979 191 G CA 0.303 45.476 45.100 0.121 0.000 0.641 191 G HN 0.589 nan 8.290 nan 0.000 0.530 192 I N 0.690 121.271 120.570 0.019 0.000 2.562 192 I HA 0.325 4.495 4.170 -0.000 0.000 0.301 192 I C -0.015 175.901 176.117 -0.335 0.000 1.003 192 I CA -1.071 60.156 61.300 -0.122 0.000 1.127 192 I CB 1.551 39.463 38.000 -0.147 0.000 1.304 192 I HN -0.005 nan 8.210 nan 0.000 0.446 193 D N 7.868 127.830 120.400 -0.731 0.000 2.451 193 D HA 0.011 4.651 4.640 -0.000 0.000 0.254 193 D C -1.426 174.546 176.300 -0.547 0.000 1.204 193 D CA -1.591 51.652 54.000 -1.261 0.000 0.896 193 D CB 1.111 41.287 40.800 -1.039 0.000 1.136 193 D HN 0.244 nan 8.370 nan 0.000 0.499 194 P HA -0.120 nan 4.420 nan 0.000 0.225 194 P C 0.924 178.140 177.300 -0.139 0.000 1.148 194 P CA 0.980 63.977 63.100 -0.172 0.000 0.779 194 P CB -0.082 31.572 31.700 -0.077 0.000 0.780 195 T N -3.719 110.735 114.554 -0.167 0.000 3.129 195 T HA 0.155 4.505 4.350 -0.000 0.000 0.251 195 T C 0.550 175.188 174.700 -0.103 0.000 1.117 195 T CA -0.276 61.762 62.100 -0.103 0.000 1.034 195 T CB -0.507 68.318 68.868 -0.072 0.000 0.968 195 T HN -0.094 nan 8.240 nan 0.000 0.526 196 L N 2.304 123.443 121.223 -0.140 0.000 2.295 196 L HA 0.606 4.946 4.340 -0.000 0.000 0.285 196 L C 0.244 177.074 176.870 -0.067 0.000 1.035 196 L CA -0.701 54.075 54.840 -0.107 0.000 0.806 196 L CB 1.655 43.612 42.059 -0.170 0.000 1.214 196 L HN 0.158 nan 8.230 nan 0.000 0.426 197 S N 5.980 121.680 115.700 -0.001 0.000 2.626 197 S HA 0.098 4.567 4.470 -0.000 0.000 0.303 197 S C -1.587 173.015 174.600 0.004 0.000 1.256 197 S CA -0.432 57.777 58.200 0.014 0.000 1.069 197 S CB 0.411 63.644 63.200 0.055 0.000 0.807 197 S HN 0.668 nan 8.310 nan 0.000 0.500 198 P HA -0.095 nan 4.420 nan 0.000 0.218 198 P C 1.587 178.883 177.300 -0.006 0.000 1.148 198 P CA 1.359 64.441 63.100 -0.030 0.000 0.822 198 P CB -0.096 31.586 31.700 -0.030 0.000 0.784 199 S N -2.089 113.620 115.700 0.015 0.000 2.387 199 S HA -0.184 4.285 4.470 -0.000 0.000 0.226 199 S C 2.054 176.706 174.600 0.088 0.000 1.026 199 S CA 0.602 58.819 58.200 0.028 0.000 0.972 199 S CB -1.677 61.528 63.200 0.009 0.000 0.814 199 S HN 0.002 nan 8.310 nan 0.000 0.477 200 Y N 3.068 123.325 120.300 -0.071 0.000 2.181 200 Y HA 0.100 4.650 4.550 -0.000 0.000 0.288 200 Y C 2.759 178.611 175.900 -0.081 0.000 1.146 200 Y CA 0.454 58.505 58.100 -0.082 0.000 1.164 200 Y CB -1.309 37.089 38.460 -0.103 0.000 0.982 200 Y HN 0.335 nan 8.280 nan 0.000 0.515 201 A N 0.314 123.114 122.820 -0.032 0.000 1.908 201 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 201 A C 2.551 180.078 177.584 -0.095 0.000 1.181 201 A CA 2.276 54.227 52.037 -0.143 0.000 0.627 201 A CB -1.415 17.499 19.000 -0.143 0.000 0.818 201 A HN 0.515 nan 8.150 nan 0.000 0.445 202 A N -0.263 122.534 122.820 -0.038 0.000 1.883 202 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 202 A C 2.190 179.776 177.584 0.004 0.000 1.186 202 A CA 1.640 53.665 52.037 -0.020 0.000 0.624 202 A CB -0.633 18.366 19.000 -0.002 0.000 0.822 202 A HN 0.491 nan 8.150 nan 0.000 0.444 203 L N -0.828 120.415 121.223 0.034 0.000 2.093 203 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 203 L C 2.546 179.444 176.870 0.047 0.000 1.085 203 L CA 0.847 55.721 54.840 0.057 0.000 0.755 203 L CB -0.538 41.583 42.059 0.102 0.000 0.904 203 L HN 0.365 nan 8.230 nan 0.000 0.435 204 L N -0.549 120.674 121.223 -0.000 0.000 2.046 204 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 204 L C 2.789 179.694 176.870 0.059 0.000 1.077 204 L CA 1.284 56.126 54.840 0.003 0.000 0.747 204 L CB -0.473 41.504 42.059 -0.136 0.000 0.896 204 L HN 0.187 nan 8.230 nan 0.000 0.432 205 R N -0.182 120.317 120.500 -0.002 0.000 2.120 205 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 205 R C 1.925 178.297 176.300 0.119 0.000 1.123 205 R CA 1.168 57.288 56.100 0.034 0.000 0.975 205 R CB -0.306 29.944 30.300 -0.084 0.000 0.866 205 R HN 0.373 nan 8.270 nan 0.000 0.446 206 N N -0.608 118.138 118.700 0.076 0.000 2.459 206 N HA -0.064 4.676 4.740 -0.000 0.000 0.181 206 N C 1.112 176.668 175.510 0.077 0.000 1.046 206 N CA 1.157 54.251 53.050 0.074 0.000 0.904 206 N CB 0.142 38.660 38.487 0.052 0.000 0.964 206 N HN 0.151 nan 8.380 nan 0.000 0.444 207 T N -0.808 113.798 114.554 0.088 0.000 3.033 207 T HA 0.164 4.514 4.350 -0.000 0.000 0.248 207 T C 0.585 175.342 174.700 0.094 0.000 1.040 207 T CA 0.289 62.440 62.100 0.086 0.000 1.133 207 T CB 0.405 69.329 68.868 0.093 0.000 0.895 207 T HN 0.144 nan 8.240 nan 0.000 0.465 208 c N 3.821 122.497 118.600 0.127 0.000 2.271 208 c HA 0.528 5.098 4.570 -0.000 0.000 0.323 208 c C -2.482 171.705 174.090 0.163 0.000 1.245 208 c CA -2.001 54.396 56.329 0.112 0.000 1.548 208 c CB 0.808 43.373 42.510 0.093 0.000 2.214 208 c HN 0.304 nan 8.230 nan 0.000 0.477 209 P HA 0.194 nan 4.420 nan 0.000 0.272 209 P C 0.451 177.626 177.300 -0.209 0.000 1.223 209 P CA 0.092 63.163 63.100 -0.048 0.000 0.784 209 P CB 0.687 32.353 31.700 -0.057 0.000 0.923 210 A N 2.959 125.390 122.820 -0.648 0.000 2.019 210 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 210 A C 1.403 178.796 177.584 -0.317 0.000 1.164 210 A CA 1.768 53.298 52.037 -0.845 0.000 0.644 210 A CB -1.256 17.050 19.000 -1.156 0.000 0.805 210 A HN 0.709 nan 8.150 nan 0.000 0.449 211 N N -0.154 118.416 118.700 -0.216 0.000 2.313 211 N HA 0.071 4.810 4.740 -0.000 0.000 0.207 211 N C -0.289 175.178 175.510 -0.071 0.000 1.141 211 N CA 0.316 53.296 53.050 -0.117 0.000 0.830 211 N CB -0.615 37.819 38.487 -0.089 0.000 1.008 211 N HN 0.093 nan 8.380 nan 0.000 0.481 212 S N 0.478 116.133 115.700 -0.076 0.000 2.552 212 S HA 0.197 4.667 4.470 -0.000 0.000 0.289 212 S C 0.696 175.271 174.600 -0.040 0.000 1.304 212 S CA 0.007 58.178 58.200 -0.048 0.000 1.063 212 S CB 0.393 63.551 63.200 -0.070 0.000 0.848 212 S HN 0.659 nan 8.310 nan 0.000 0.499 213 T N -0.431 114.116 114.554 -0.011 0.000 2.883 213 T HA 0.445 4.794 4.350 -0.000 0.000 0.284 213 T C 1.095 175.750 174.700 -0.075 0.000 1.041 213 T CA -1.129 60.959 62.100 -0.020 0.000 1.007 213 T CB 0.959 69.861 68.868 0.056 0.000 1.220 213 T HN 0.612 nan 8.240 nan 0.000 0.552 214 R N -0.450 119.925 120.500 -0.207 0.000 2.241 214 R HA 0.024 4.363 4.340 -0.000 0.000 0.224 214 R C 0.797 176.795 176.300 -0.504 0.000 1.101 214 R CA 1.323 57.167 56.100 -0.427 0.000 0.995 214 R CB -0.697 29.264 30.300 -0.566 0.000 0.870 214 R HN 0.536 nan 8.270 nan 0.000 0.463 215 F N 1.394 121.301 119.950 -0.072 0.000 2.776 215 F HA 0.186 4.713 4.527 -0.000 0.000 0.300 215 F C 0.512 176.328 175.800 0.026 0.000 1.116 215 F CA 0.098 58.080 58.000 -0.030 0.000 1.375 215 F CB 0.265 39.251 39.000 -0.023 0.000 1.109 215 F HN -0.185 nan 8.300 nan 0.000 0.585 216 T N 4.691 119.345 114.554 0.166 0.000 2.769 216 T HA 0.064 4.414 4.350 -0.000 0.000 0.293 216 T C -1.949 172.858 174.700 0.179 0.000 0.931 216 T CA -0.910 61.271 62.100 0.136 0.000 1.139 216 T CB 0.548 69.460 68.868 0.073 0.000 0.881 216 T HN -0.037 nan 8.240 nan 0.000 0.532 217 P HA 0.266 nan 4.420 nan 0.000 0.228 217 P C -0.618 176.709 177.300 0.046 0.000 1.748 217 P CA 0.049 63.225 63.100 0.126 0.000 0.909 217 P CB -0.486 31.273 31.700 0.098 0.000 1.882 218 I N 0.840 121.426 120.570 0.027 0.000 2.447 218 I HA 0.299 4.469 4.170 -0.000 0.000 0.287 218 I C 0.488 176.550 176.117 -0.092 0.000 1.023 218 I CA -0.446 60.844 61.300 -0.017 0.000 1.083 218 I CB 2.382 40.391 38.000 0.016 0.000 1.245 218 I HN -0.036 nan 8.210 nan 0.000 0.434 219 T N 2.724 117.209 114.554 -0.116 0.000 2.916 219 T HA 0.833 5.183 4.350 -0.000 0.000 0.292 219 T C -0.726 173.979 174.700 0.009 0.000 1.055 219 T CA -0.801 61.219 62.100 -0.134 0.000 1.009 219 T CB 2.312 71.008 68.868 -0.287 0.000 1.118 219 T HN 0.191 nan 8.240 nan 0.000 0.497 220 V N 1.399 121.362 119.914 0.081 0.000 2.760 220 V HA 0.483 4.603 4.120 -0.000 0.000 0.309 220 V C 0.218 176.326 176.094 0.024 0.000 1.077 220 V CA -1.007 61.340 62.300 0.078 0.000 0.910 220 V CB 2.269 34.171 31.823 0.131 0.000 1.008 220 V HN 1.144 nan 8.190 nan 0.000 0.424 221 S N 3.765 119.471 115.700 0.009 0.000 2.546 221 S HA 0.154 4.624 4.470 -0.000 0.000 0.290 221 S C 1.280 175.872 174.600 -0.014 0.000 1.290 221 S CA -0.198 58.000 58.200 -0.003 0.000 1.069 221 S CB 0.431 63.631 63.200 -0.001 0.000 0.846 221 S HN 0.591 nan 8.310 nan 0.000 0.495 222 L N 1.544 122.754 121.223 -0.022 0.000 2.093 222 L HA -0.052 4.287 4.340 -0.000 0.000 0.208 222 L C 1.009 177.899 176.870 0.034 0.000 1.085 222 L CA 0.990 55.816 54.840 -0.022 0.000 0.755 222 L CB -0.049 41.980 42.059 -0.050 0.000 0.904 222 L HN 0.545 nan 8.230 nan 0.000 0.435 223 D N -0.538 119.878 120.400 0.026 0.000 2.441 223 D HA 0.119 4.758 4.640 -0.000 0.000 0.231 223 D C 0.655 176.934 176.300 -0.036 0.000 1.073 223 D CA -0.139 53.867 54.000 0.009 0.000 0.850 223 D CB 1.261 42.069 40.800 0.014 0.000 1.062 223 D HN 0.048 nan 8.370 nan 0.000 0.524 224 I N 3.850 124.371 120.570 -0.082 0.000 2.830 224 I HA -0.098 4.071 4.170 -0.000 0.000 0.263 224 I C 1.240 177.280 176.117 -0.128 0.000 1.230 224 I CA 0.575 61.794 61.300 -0.136 0.000 1.480 224 I CB 0.250 38.054 38.000 -0.327 0.000 1.095 224 I HN 0.474 nan 8.210 nan 0.000 0.455 225 I N 0.162 120.665 120.570 -0.113 0.000 2.260 225 I HA -0.115 4.055 4.170 -0.000 0.000 0.237 225 I C 0.882 176.960 176.117 -0.064 0.000 1.075 225 I CA 1.220 62.462 61.300 -0.096 0.000 1.376 225 I CB -0.218 37.723 38.000 -0.099 0.000 1.107 225 I HN 0.238 nan 8.210 nan 0.000 0.420 226 T N -1.488 113.036 114.554 -0.051 0.000 3.327 226 T HA 0.322 4.672 4.350 -0.000 0.000 0.373 226 T C -1.930 172.758 174.700 -0.019 0.000 1.589 226 T CA -1.789 60.292 62.100 -0.030 0.000 1.497 226 T CB 0.760 69.614 68.868 -0.023 0.000 1.032 226 T HN 0.008 nan 8.240 nan 0.000 0.640 227 P HA -0.023 nan 4.420 nan 0.000 0.221 227 P C 0.932 178.237 177.300 0.009 0.000 1.145 227 P CA 0.628 63.724 63.100 -0.007 0.000 0.795 227 P CB 0.195 31.888 31.700 -0.011 0.000 0.775 228 S N -1.231 114.479 115.700 0.018 0.000 2.559 228 S HA 0.171 4.641 4.470 -0.000 0.000 0.226 228 S C 0.479 175.121 174.600 0.070 0.000 1.000 228 S CA -0.263 57.965 58.200 0.046 0.000 0.948 228 S CB 0.477 63.699 63.200 0.037 0.000 0.870 228 S HN -0.100 nan 8.310 nan 0.000 0.497 229 V N 2.786 122.726 119.914 0.044 0.000 2.384 229 V HA 0.389 4.509 4.120 -0.000 0.000 0.287 229 V C -0.379 175.735 176.094 0.033 0.000 1.020 229 V CA -0.808 61.521 62.300 0.048 0.000 0.850 229 V CB 1.516 33.360 31.823 0.035 0.000 0.987 229 V HN 0.255 nan 8.190 nan 0.000 0.436 230 L N 6.786 128.040 121.223 0.052 0.000 2.415 230 L HA 0.371 4.711 4.340 -0.000 0.000 0.269 230 L C 0.015 176.956 176.870 0.119 0.000 1.244 230 L CA 0.376 55.247 54.840 0.051 0.000 1.113 230 L CB -1.117 40.969 42.059 0.045 0.000 1.352 230 L HN 0.881 nan 8.230 nan 0.000 0.433 231 D N 0.771 121.179 120.400 0.013 0.000 2.758 231 D HA 0.284 4.924 4.640 -0.000 0.000 0.262 231 D C 0.445 176.504 176.300 -0.401 0.000 1.113 231 D CA -0.496 53.502 54.000 -0.002 0.000 1.114 231 D CB 0.195 41.000 40.800 0.009 0.000 1.363 231 D HN 0.197 nan 8.370 nan 0.000 0.617 232 N N -0.600 117.904 118.700 -0.327 0.000 2.322 232 N HA -0.033 4.706 4.740 -0.000 0.000 0.194 232 N C 0.854 176.266 175.510 -0.162 0.000 1.126 232 N CA -0.045 52.756 53.050 -0.415 0.000 0.845 232 N CB -0.149 38.214 38.487 -0.208 0.000 0.976 232 N HN 0.242 nan 8.380 nan 0.000 0.475 233 M N -0.009 119.501 119.600 -0.151 0.000 2.460 233 M HA -0.070 4.410 4.480 -0.000 0.000 0.263 233 M C 1.482 177.700 176.300 -0.138 0.000 1.071 233 M CA 0.616 55.851 55.300 -0.108 0.000 1.096 233 M CB -1.027 31.522 32.600 -0.085 0.000 1.408 233 M HN 0.230 nan 8.290 nan 0.000 0.463 234 Y N 0.561 120.653 120.300 -0.347 0.000 2.165 234 Y HA -0.301 4.249 4.550 -0.001 0.000 0.286 234 Y C 1.869 177.512 175.900 -0.427 0.000 1.155 234 Y CA 1.857 59.703 58.100 -0.424 0.000 1.164 234 Y CB -0.714 37.372 38.460 -0.622 0.000 0.978 234 Y HN 0.164 nan 8.280 nan 0.000 0.513 235 Y N -0.216 119.906 120.300 -0.297 0.000 2.200 235 Y HA -0.198 4.352 4.550 0.000 0.000 0.290 235 Y C 2.668 178.403 175.900 -0.275 0.000 1.137 235 Y CA 1.727 59.627 58.100 -0.333 0.000 1.163 235 Y CB -0.980 37.350 38.460 -0.217 0.000 0.988 235 Y HN 0.028 nan 8.280 nan 0.000 0.518 236 T N -0.430 114.082 114.554 -0.069 0.000 2.665 236 T HA -0.230 4.119 4.350 -0.000 0.000 0.268 236 T C 2.226 176.843 174.700 -0.140 0.000 1.035 236 T CA 1.567 63.613 62.100 -0.089 0.000 1.151 236 T CB -0.989 67.831 68.868 -0.080 0.000 0.862 236 T HN 0.633 nan 8.240 nan 0.000 0.438 237 G N 0.704 109.384 108.800 -0.199 0.000 2.402 237 G HA2 -0.145 3.814 3.960 -0.000 0.000 0.216 237 G HA3 -0.145 3.814 3.960 -0.000 0.000 0.216 237 G C 1.709 176.474 174.900 -0.225 0.000 1.162 237 G CA 0.704 45.678 45.100 -0.210 0.000 0.777 237 G HN 0.439 nan 8.290 nan 0.000 0.539 238 V N 0.604 120.318 119.914 -0.334 0.000 2.407 238 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 238 V C 2.808 178.807 176.094 -0.158 0.000 1.055 238 V CA 2.036 64.158 62.300 -0.296 0.000 1.049 238 V CB -0.437 31.124 31.823 -0.436 0.000 0.662 238 V HN 0.452 nan 8.190 nan 0.000 0.455 239 Q N -0.794 118.930 119.800 -0.128 0.000 2.436 239 Q HA 0.043 4.383 4.340 -0.000 0.000 0.209 239 Q C 1.525 177.481 176.000 -0.074 0.000 0.965 239 Q CA 0.786 56.541 55.803 -0.079 0.000 0.910 239 Q CB 0.064 28.766 28.738 -0.060 0.000 0.980 239 Q HN 0.544 nan 8.270 nan 0.000 0.491 240 L N 0.372 121.541 121.223 -0.090 0.000 2.818 240 L HA 0.114 4.454 4.340 -0.000 0.000 0.243 240 L C 0.373 177.201 176.870 -0.071 0.000 1.185 240 L CA 0.311 55.103 54.840 -0.080 0.000 0.988 240 L CB 0.152 42.154 42.059 -0.094 0.000 1.292 240 L HN 0.244 nan 8.230 nan 0.000 0.519 241 T N -3.528 110.987 114.554 -0.065 0.000 4.712 241 T HA -0.252 4.098 4.350 -0.000 0.000 0.304 241 T C 0.484 175.179 174.700 -0.008 0.000 1.250 241 T CA 1.256 63.330 62.100 -0.044 0.000 2.371 241 T CB -2.224 66.622 68.868 -0.037 0.000 1.829 241 T HN 0.361 nan 8.240 nan 0.000 0.953 242 L N 0.236 121.436 121.223 -0.038 0.000 2.640 242 L HA 0.448 4.787 4.340 -0.000 0.000 0.230 242 L C 1.845 178.743 176.870 0.046 0.000 1.123 242 L CA -0.167 54.679 54.840 0.010 0.000 0.900 242 L CB -0.037 41.910 42.059 -0.187 0.000 1.146 242 L HN 0.560 nan 8.230 nan 0.000 0.484 243 G N 0.202 108.969 108.800 -0.055 0.000 2.340 243 G HA2 0.150 4.110 3.960 -0.000 0.000 0.245 243 G HA3 0.150 4.110 3.960 -0.000 0.000 0.245 243 G C 0.573 175.454 174.900 -0.030 0.000 1.294 243 G CA -0.267 44.781 45.100 -0.086 0.000 0.896 243 G HN 0.039 nan 8.290 nan 0.000 0.522 244 L N 2.899 124.096 121.223 -0.042 0.000 2.102 244 L HA 0.351 4.690 4.340 -0.000 0.000 0.202 244 L C 1.417 178.196 176.870 -0.152 0.000 1.076 244 L CA 0.952 55.668 54.840 -0.206 0.000 0.761 244 L CB -0.436 41.440 42.059 -0.305 0.000 0.921 244 L HN 0.466 nan 8.230 nan 0.000 0.444 245 L N -0.724 120.495 121.223 -0.005 0.000 2.418 245 L HA 0.155 4.495 4.340 -0.000 0.000 0.265 245 L C 1.748 178.677 176.870 0.098 0.000 1.143 245 L CA -0.252 54.642 54.840 0.090 0.000 0.809 245 L CB 0.700 42.841 42.059 0.137 0.000 1.124 245 L HN -0.025 nan 8.230 nan 0.000 0.456 246 T N -0.023 114.606 114.554 0.126 0.000 2.699 246 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 246 T C 1.858 176.642 174.700 0.140 0.000 1.036 246 T CA 2.088 64.266 62.100 0.131 0.000 1.147 246 T CB -0.087 68.881 68.868 0.166 0.000 0.862 246 T HN 0.868 nan 8.240 nan 0.000 0.446 247 S N 1.276 117.075 115.700 0.165 0.000 2.447 247 S HA -0.109 4.361 4.470 -0.000 0.000 0.233 247 S C 1.551 176.255 174.600 0.174 0.000 1.006 247 S CA 0.866 59.177 58.200 0.184 0.000 0.957 247 S CB -0.273 63.055 63.200 0.214 0.000 0.773 247 S HN 0.393 nan 8.310 nan 0.000 0.507 248 D N 1.429 121.940 120.400 0.185 0.000 2.091 248 D HA -0.089 4.551 4.640 -0.000 0.000 0.199 248 D C 2.144 178.481 176.300 0.063 0.000 0.980 248 D CA 1.084 55.195 54.000 0.184 0.000 0.831 248 D CB -0.510 40.402 40.800 0.188 0.000 0.987 248 D HN 0.339 nan 8.370 nan 0.000 0.460 249 Q N 0.833 120.657 119.800 0.040 0.000 2.170 249 Q HA -0.095 4.244 4.340 -0.000 0.000 0.203 249 Q C 1.947 177.968 176.000 0.034 0.000 0.976 249 Q CA 1.181 56.989 55.803 0.009 0.000 0.858 249 Q CB -0.183 28.557 28.738 0.004 0.000 0.907 249 Q HN 0.163 nan 8.270 nan 0.000 0.433 250 A N 0.963 123.824 122.820 0.069 0.000 2.042 250 A HA -0.174 4.146 4.320 -0.000 0.000 0.222 250 A C 2.085 179.703 177.584 0.057 0.000 1.167 250 A CA 1.228 53.310 52.037 0.075 0.000 0.649 250 A CB -0.724 18.340 19.000 0.107 0.000 0.809 250 A HN 0.459 nan 8.150 nan 0.000 0.457 251 L N -0.325 120.931 121.223 0.054 0.000 2.456 251 L HA -0.070 4.270 4.340 -0.000 0.000 0.224 251 L C 1.540 178.431 176.870 0.035 0.000 1.148 251 L CA 0.953 55.825 54.840 0.053 0.000 0.825 251 L CB -0.282 41.828 42.059 0.084 0.000 0.937 251 L HN 0.455 nan 8.230 nan 0.000 0.450 252 V N -5.177 114.748 119.914 0.019 0.000 3.176 252 V HA 0.130 4.250 4.120 -0.000 0.000 0.332 252 V C 1.518 177.619 176.094 0.012 0.000 1.414 252 V CA 0.432 62.737 62.300 0.009 0.000 1.133 252 V CB -0.347 31.471 31.823 -0.009 0.000 1.088 252 V HN 0.342 nan 8.190 nan 0.000 0.473 253 T N -3.284 111.283 114.554 0.022 0.000 3.069 253 T HA 0.282 4.632 4.350 -0.000 0.000 0.252 253 T C 0.381 175.094 174.700 0.022 0.000 1.053 253 T CA 0.265 62.380 62.100 0.025 0.000 0.964 253 T CB 0.221 69.111 68.868 0.038 0.000 1.005 253 T HN 0.654 nan 8.240 nan 0.000 0.532 254 E N -0.246 119.966 120.200 0.020 0.000 2.292 254 E HA 0.618 4.968 4.350 -0.000 0.000 0.272 254 E C 0.929 177.536 176.600 0.012 0.000 0.881 254 E CA -0.342 56.068 56.400 0.016 0.000 0.754 254 E CB 2.027 31.737 29.700 0.018 0.000 1.201 254 E HN 0.043 nan 8.360 nan 0.000 0.425 255 A N 4.340 127.165 122.820 0.009 0.000 1.881 255 A HA -0.307 4.013 4.320 -0.000 0.000 0.219 255 A C 1.568 179.155 177.584 0.005 0.000 1.215 255 A CA 2.385 54.425 52.037 0.006 0.000 0.648 255 A CB -0.696 18.307 19.000 0.005 0.000 0.832 255 A HN 0.727 nan 8.150 nan 0.000 0.455 256 N N -0.203 118.501 118.700 0.007 0.000 2.188 256 N HA -0.038 4.702 4.740 -0.000 0.000 0.184 256 N C 1.615 177.129 175.510 0.008 0.000 1.018 256 N CA 1.337 54.391 53.050 0.006 0.000 0.858 256 N CB -0.427 38.064 38.487 0.007 0.000 0.989 256 N HN 0.547 nan 8.380 nan 0.000 0.426 257 L N -0.604 120.627 121.223 0.013 0.000 2.027 257 L HA -0.066 4.274 4.340 -0.000 0.000 0.206 257 L C 2.357 179.239 176.870 0.021 0.000 1.074 257 L CA 0.931 55.783 54.840 0.021 0.000 0.745 257 L CB -0.669 41.406 42.059 0.025 0.000 0.898 257 L HN 0.156 nan 8.230 nan 0.000 0.433 258 S N -0.148 115.560 115.700 0.014 0.000 2.383 258 S HA -0.182 4.288 4.470 -0.000 0.000 0.229 258 S C 2.110 176.709 174.600 -0.003 0.000 1.030 258 S CA 1.293 59.498 58.200 0.007 0.000 1.002 258 S CB -0.079 63.123 63.200 0.003 0.000 0.829 258 S HN 0.444 nan 8.310 nan 0.000 0.467 259 A N 1.047 123.864 122.820 -0.005 0.000 1.930 259 A HA 0.223 4.543 4.320 -0.000 0.000 0.217 259 A C 2.410 179.980 177.584 -0.024 0.000 1.175 259 A CA 1.745 53.774 52.037 -0.012 0.000 0.627 259 A CB -1.213 17.782 19.000 -0.008 0.000 0.815 259 A HN 0.696 nan 8.150 nan 0.000 0.443 260 A N -0.515 122.294 122.820 -0.020 0.000 1.898 260 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 260 A C 2.212 179.737 177.584 -0.098 0.000 1.181 260 A CA 1.673 53.686 52.037 -0.040 0.000 0.620 260 A CB -0.921 18.073 19.000 -0.010 0.000 0.819 260 A HN 0.367 nan 8.150 nan 0.000 0.442 261 V N 0.376 120.265 119.914 -0.042 0.000 2.287 261 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 261 V C 2.551 178.595 176.094 -0.083 0.000 1.053 261 V CA 2.481 64.767 62.300 -0.024 0.000 1.027 261 V CB -0.685 31.184 31.823 0.078 0.000 0.646 261 V HN 0.696 nan 8.190 nan 0.000 0.447 262 K N 0.154 120.522 120.400 -0.053 0.000 2.032 262 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 262 K C 2.201 178.759 176.600 -0.070 0.000 1.048 262 K CA 1.652 57.909 56.287 -0.050 0.000 0.927 262 K CB -0.359 32.121 32.500 -0.032 0.000 0.712 262 K HN 0.428 nan 8.250 nan 0.000 0.441 263 A N 1.485 124.257 122.820 -0.080 0.000 1.902 263 A HA -0.173 4.146 4.320 -0.000 0.000 0.217 263 A C 1.791 179.312 177.584 -0.103 0.000 1.181 263 A CA 1.732 53.727 52.037 -0.070 0.000 0.623 263 A CB -0.595 18.374 19.000 -0.052 0.000 0.818 263 A HN 0.386 nan 8.150 nan 0.000 0.443 264 N N 0.456 119.018 118.700 -0.230 0.000 2.188 264 N HA -0.063 4.677 4.740 -0.000 0.000 0.184 264 N C 1.809 177.168 175.510 -0.252 0.000 1.018 264 N CA 1.457 54.291 53.050 -0.361 0.000 0.858 264 N CB -0.562 37.261 38.487 -1.106 0.000 0.989 264 N HN 0.461 nan 8.380 nan 0.000 0.426 265 A N 0.665 123.380 122.820 -0.176 0.000 2.015 265 A HA -0.004 4.316 4.320 -0.000 0.000 0.219 265 A C 2.111 179.672 177.584 -0.038 0.000 1.163 265 A CA 0.962 52.968 52.037 -0.051 0.000 0.646 265 A CB -0.299 18.690 19.000 -0.018 0.000 0.806 265 A HN 0.199 nan 8.150 nan 0.000 0.448 266 M N -1.283 118.293 119.600 -0.040 0.000 2.510 266 M HA 0.098 4.577 4.480 -0.000 0.000 0.256 266 M C 0.159 176.459 176.300 0.000 0.000 1.132 266 M CA 0.333 55.622 55.300 -0.019 0.000 1.105 266 M CB 0.322 32.910 32.600 -0.020 0.000 1.375 266 M HN 0.284 nan 8.290 nan 0.000 0.477 267 N N 0.897 119.604 118.700 0.012 0.000 2.607 267 N HA 0.121 4.861 4.740 -0.000 0.000 0.271 267 N C -0.042 175.531 175.510 0.105 0.000 1.142 267 N CA -0.128 52.950 53.050 0.046 0.000 0.810 267 N CB 1.461 39.971 38.487 0.039 0.000 1.306 267 N HN 0.050 nan 8.380 nan 0.000 0.536 268 L N 3.297 124.589 121.223 0.115 0.000 2.012 268 L HA -0.040 4.300 4.340 -0.000 0.000 0.210 268 L C 1.701 178.713 176.870 0.236 0.000 1.073 268 L CA 2.163 57.124 54.840 0.202 0.000 0.748 268 L CB -0.857 41.289 42.059 0.146 0.000 0.891 268 L HN 0.494 nan 8.230 nan 0.000 0.431 269 T N 0.076 114.713 114.554 0.138 0.000 2.720 269 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 269 T C 1.900 176.654 174.700 0.090 0.000 1.037 269 T CA 1.499 63.659 62.100 0.101 0.000 1.144 269 T CB -0.612 68.294 68.868 0.063 0.000 0.864 269 T HN 0.564 nan 8.240 nan 0.000 0.444 270 A N 0.478 123.356 122.820 0.096 0.000 1.873 270 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 270 A C 2.071 179.712 177.584 0.095 0.000 1.186 270 A CA 1.588 53.669 52.037 0.073 0.000 0.616 270 A CB -1.168 17.869 19.000 0.061 0.000 0.823 270 A HN 0.723 nan 8.150 nan 0.000 0.442 271 W N 0.836 122.131 121.300 -0.008 0.000 2.355 271 W HA -0.098 4.562 4.660 -0.001 0.000 0.309 271 W C 2.330 178.898 176.519 0.081 0.000 1.206 271 W CA 2.133 59.481 57.345 0.005 0.000 1.284 271 W CB -0.306 29.139 29.460 -0.026 0.000 1.145 271 W HN 0.341 nan 8.180 nan 0.000 0.502 272 A N -0.133 122.611 122.820 -0.127 0.000 1.908 272 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 272 A C 2.137 179.555 177.584 -0.277 0.000 1.181 272 A CA 2.439 54.234 52.037 -0.402 0.000 0.627 272 A CB -1.550 17.435 19.000 -0.024 0.000 0.818 272 A HN 0.376 nan 8.150 nan 0.000 0.445 273 S N -0.569 115.049 115.700 -0.136 0.000 2.368 273 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 273 S C 2.017 176.526 174.600 -0.153 0.000 1.029 273 S CA 1.779 59.919 58.200 -0.100 0.000 0.988 273 S CB -0.298 62.876 63.200 -0.044 0.000 0.838 273 S HN 0.606 nan 8.310 nan 0.000 0.462 274 K N -0.393 119.901 120.400 -0.176 0.000 2.097 274 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 274 K C 1.810 178.260 176.600 -0.250 0.000 1.050 274 K CA 1.439 57.623 56.287 -0.171 0.000 0.938 274 K CB -0.352 32.088 32.500 -0.101 0.000 0.718 274 K HN 0.454 nan 8.250 nan 0.000 0.442 275 F N 1.709 121.303 119.950 -0.594 0.000 2.102 275 F HA -0.213 4.314 4.527 -0.001 0.000 0.298 275 F C 2.207 177.735 175.800 -0.453 0.000 1.105 275 F CA 1.431 59.075 58.000 -0.594 0.000 1.239 275 F CB -0.377 37.998 39.000 -1.041 0.000 0.991 275 F HN -0.020 nan 8.300 nan 0.000 0.474 276 A N 0.037 122.648 122.820 -0.348 0.000 1.883 276 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 276 A C 2.119 179.313 177.584 -0.651 0.000 1.186 276 A CA 2.063 53.749 52.037 -0.586 0.000 0.624 276 A CB -0.984 17.881 19.000 -0.226 0.000 0.822 276 A HN 0.614 nan 8.150 nan 0.000 0.444 277 Q N -0.783 118.795 119.800 -0.369 0.000 2.084 277 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 277 Q C 2.401 178.234 176.000 -0.279 0.000 0.978 277 Q CA 1.394 57.038 55.803 -0.264 0.000 0.844 277 Q CB -0.383 28.260 28.738 -0.157 0.000 0.898 277 Q HN 0.692 nan 8.270 nan 0.000 0.426 278 A N 0.600 123.228 122.820 -0.320 0.000 1.930 278 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 278 A C 2.045 179.429 177.584 -0.334 0.000 1.175 278 A CA 1.036 52.910 52.037 -0.271 0.000 0.627 278 A CB -0.295 18.561 19.000 -0.240 0.000 0.815 278 A HN 0.222 nan 8.150 nan 0.000 0.443 279 M N -0.338 118.926 119.600 -0.560 0.000 2.117 279 M HA -0.112 4.368 4.480 -0.000 0.000 0.262 279 M C 2.213 178.376 176.300 -0.229 0.000 1.065 279 M CA 1.295 56.319 55.300 -0.460 0.000 1.114 279 M CB -1.249 30.955 32.600 -0.659 0.000 1.361 279 M HN 0.252 nan 8.290 nan 0.000 0.408 280 V N 0.335 120.064 119.914 -0.308 0.000 2.343 280 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 280 V C 2.469 178.534 176.094 -0.047 0.000 1.051 280 V CA 1.896 64.132 62.300 -0.106 0.000 1.036 280 V CB -0.808 30.950 31.823 -0.107 0.000 0.654 280 V HN 0.485 nan 8.190 nan 0.000 0.451 281 K N -0.283 120.068 120.400 -0.082 0.000 2.057 281 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 281 K C 2.264 178.852 176.600 -0.019 0.000 1.050 281 K CA 1.778 58.040 56.287 -0.041 0.000 0.935 281 K CB -0.195 32.279 32.500 -0.043 0.000 0.715 281 K HN 0.405 nan 8.250 nan 0.000 0.439 282 M N 0.105 119.690 119.600 -0.027 0.000 2.149 282 M HA -0.092 4.388 4.480 -0.000 0.000 0.261 282 M C 1.616 177.908 176.300 -0.013 0.000 1.064 282 M CA 2.043 57.344 55.300 0.001 0.000 1.102 282 M CB -0.253 32.337 32.600 -0.017 0.000 1.369 282 M HN 0.288 nan 8.290 nan 0.000 0.408 283 G N -0.375 108.448 108.800 0.039 0.000 2.882 283 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.206 283 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.206 283 G C 0.867 175.809 174.900 0.069 0.000 1.155 283 G CA 0.095 45.272 45.100 0.129 0.000 0.800 283 G HN 0.624 nan 8.290 nan 0.000 0.524 284 Q N -0.477 119.335 119.800 0.021 0.000 2.159 284 Q HA 0.301 4.641 4.340 -0.000 0.000 0.217 284 Q C 0.067 176.055 176.000 -0.020 0.000 0.818 284 Q CA -0.373 55.430 55.803 -0.000 0.000 1.008 284 Q CB 1.058 29.795 28.738 -0.002 0.000 1.148 284 Q HN 0.402 nan 8.270 nan 0.000 0.491 285 I N 2.811 123.365 120.570 -0.027 0.000 2.581 285 I HA -0.076 4.094 4.170 -0.000 0.000 0.285 285 I C 0.190 176.273 176.117 -0.056 0.000 1.129 285 I CA 0.429 61.698 61.300 -0.053 0.000 1.397 285 I CB 0.182 38.138 38.000 -0.072 0.000 1.399 285 I HN 0.283 nan 8.210 nan 0.000 0.537 286 E N 2.643 122.807 120.200 -0.060 0.000 2.269 286 E HA -0.196 4.154 4.350 -0.000 0.000 0.223 286 E C -0.267 176.306 176.600 -0.045 0.000 1.244 286 E CA -0.047 56.319 56.400 -0.056 0.000 0.713 286 E CB -1.402 28.256 29.700 -0.070 0.000 1.178 286 E HN 0.534 nan 8.360 nan 0.000 0.370 287 V N -2.064 117.825 119.914 -0.042 0.000 2.775 287 V HA 0.381 4.501 4.120 -0.000 0.000 0.299 287 V C 0.718 176.784 176.094 -0.046 0.000 1.062 287 V CA -0.727 61.548 62.300 -0.043 0.000 1.063 287 V CB 1.093 32.886 31.823 -0.049 0.000 0.994 287 V HN 0.211 nan 8.190 nan 0.000 0.483 288 L N 4.610 125.805 121.223 -0.047 0.000 2.326 288 L HA 0.692 5.031 4.340 -0.000 0.000 0.278 288 L C 0.617 177.448 176.870 -0.066 0.000 1.092 288 L CA 0.027 54.840 54.840 -0.045 0.000 0.810 288 L CB 1.478 43.517 42.059 -0.034 0.000 1.153 288 L HN 1.089 nan 8.230 nan 0.000 0.439 289 T N -1.252 113.267 114.554 -0.058 0.000 2.838 289 T HA 0.765 5.115 4.350 -0.000 0.000 0.292 289 T C 0.443 175.120 174.700 -0.038 0.000 1.113 289 T CA -0.077 61.977 62.100 -0.077 0.000 1.008 289 T CB 1.789 70.614 68.868 -0.073 0.000 1.259 289 T HN 0.911 nan 8.240 nan 0.000 0.520 290 G N 1.352 110.139 108.800 -0.023 0.000 2.601 290 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.306 290 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.306 290 G C 1.001 175.920 174.900 0.032 0.000 1.172 290 G CA 1.818 46.933 45.100 0.025 0.000 0.966 290 G HN 2.101 nan 8.290 nan 0.000 0.542 291 T N -0.810 113.757 114.554 0.023 0.000 3.054 291 T HA 0.464 4.814 4.350 -0.000 0.000 0.255 291 T C 0.904 175.612 174.700 0.013 0.000 1.035 291 T CA 1.016 63.130 62.100 0.024 0.000 0.941 291 T CB 0.264 69.147 68.868 0.024 0.000 1.026 291 T HN 0.732 nan 8.240 nan 0.000 0.533 292 Q N 1.356 121.158 119.800 0.003 0.000 2.392 292 Q HA 0.448 4.788 4.340 -0.000 0.000 0.262 292 Q C 1.310 177.309 176.000 -0.002 0.000 1.003 292 Q CA 0.593 56.394 55.803 -0.003 0.000 0.888 292 Q CB 0.412 29.143 28.738 -0.012 0.000 1.260 292 Q HN 0.602 nan 8.270 nan 0.000 0.435 293 G N 1.720 110.520 108.800 -0.001 0.000 2.574 293 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.282 293 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.282 293 G C -0.402 174.504 174.900 0.010 0.000 1.257 293 G CA 0.483 45.584 45.100 0.002 0.000 0.956 293 G HN 0.834 nan 8.290 nan 0.000 0.560 294 E N -1.965 118.243 120.200 0.014 0.000 2.458 294 E HA 0.628 4.978 4.350 -0.000 0.000 0.278 294 E C -0.948 175.672 176.600 0.033 0.000 1.004 294 E CA -1.257 55.158 56.400 0.025 0.000 0.823 294 E CB 1.324 31.037 29.700 0.022 0.000 1.396 294 E HN 0.436 nan 8.360 nan 0.000 0.463 295 I N 1.987 122.584 120.570 0.046 0.000 2.287 295 I HA 0.247 4.417 4.170 -0.000 0.000 0.290 295 I C 0.469 176.609 176.117 0.040 0.000 1.069 295 I CA -0.324 61.009 61.300 0.054 0.000 1.237 295 I CB 0.075 38.123 38.000 0.079 0.000 1.418 295 I HN 0.546 nan 8.210 nan 0.000 0.481 296 R N 3.984 124.503 120.500 0.032 0.000 2.449 296 R HA 0.072 4.412 4.340 -0.000 0.000 0.296 296 R C 1.276 177.592 176.300 0.027 0.000 1.047 296 R CA 0.291 56.407 56.100 0.026 0.000 1.018 296 R CB 0.844 31.158 30.300 0.024 0.000 0.962 296 R HN 0.757 nan 8.270 nan 0.000 0.428 297 T N 0.400 114.968 114.554 0.024 0.000 2.937 297 T HA -0.047 4.303 4.350 -0.000 0.000 0.260 297 T C 0.797 175.509 174.700 0.020 0.000 1.051 297 T CA 0.299 62.413 62.100 0.022 0.000 1.141 297 T CB 0.048 68.927 68.868 0.020 0.000 0.879 297 T HN 0.421 nan 8.240 nan 0.000 0.459 298 N N 0.047 118.758 118.700 0.020 0.000 2.479 298 N HA 0.244 4.984 4.740 -0.000 0.000 0.261 298 N C 0.483 176.007 175.510 0.023 0.000 0.979 298 N CA -0.707 52.355 53.050 0.020 0.000 0.930 298 N CB 0.966 39.461 38.487 0.014 0.000 1.172 298 N HN 0.155 nan 8.380 nan 0.000 0.499 299 c N 1.267 119.887 118.600 0.032 0.000 2.409 299 c HA -0.025 4.545 4.570 -0.000 0.000 0.288 299 c C 2.116 176.228 174.090 0.038 0.000 1.395 299 c CA 0.659 57.014 56.329 0.042 0.000 1.792 299 c CB -1.119 41.428 42.510 0.061 0.000 1.847 299 c HN 0.713 nan 8.230 nan 0.000 0.534 300 S N -1.099 114.614 115.700 0.022 0.000 2.558 300 S HA 0.192 4.662 4.470 -0.000 0.000 0.217 300 S C 0.284 174.879 174.600 -0.009 0.000 0.975 300 S CA 0.383 58.581 58.200 -0.003 0.000 0.912 300 S CB 0.216 63.403 63.200 -0.021 0.000 0.776 300 S HN 0.433 nan 8.310 nan 0.000 0.526 301 V N 1.739 121.654 119.914 0.002 0.000 2.932 301 V HA 0.503 4.623 4.120 -0.000 0.000 0.307 301 V C -0.694 175.404 176.094 0.006 0.000 1.147 301 V CA -1.108 61.191 62.300 -0.000 0.000 0.951 301 V CB 2.115 33.936 31.823 -0.003 0.000 1.031 301 V HN 0.116 nan 8.190 nan 0.000 0.426 302 V N 3.850 123.767 119.914 0.005 0.000 2.963 302 V HA 0.464 4.584 4.120 -0.000 0.000 0.306 302 V C 0.516 176.615 176.094 0.008 0.000 1.077 302 V CA -0.487 61.818 62.300 0.008 0.000 1.124 302 V CB 0.363 32.189 31.823 0.006 0.000 0.987 302 V HN 0.904 nan 8.190 nan 0.000 0.487 303 N N 2.283 120.989 118.700 0.011 0.000 2.479 303 N HA 0.356 5.095 4.740 -0.000 0.000 0.257 303 N C 0.095 175.611 175.510 0.009 0.000 1.232 303 N CA 0.510 53.567 53.050 0.011 0.000 0.920 303 N CB 1.027 39.523 38.487 0.015 0.000 1.105 303 N HN 1.164 nan 8.380 nan 0.000 0.444 304 S N 0.000 115.705 115.700 0.008 0.000 2.498 304 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 304 S CA 0.000 58.204 58.200 0.007 0.000 1.107 304 S CB 0.000 63.203 63.200 0.005 0.000 0.593 304 S HN 0.000 nan 8.310 nan 0.000 0.517