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 1fay_1_E DATA FIRST_RESID 1 DATA SEQUENCE ETQSFNFDHF EENSKELNLQ RQASIKSNGV LELTKLTKNG VPVWKSTGRA DATA SEQUENCE LYAEPIKIWD STTGNVASFE TRFSFNITQP YAYPEPADGL TFFMVPPNSP DATA SEQUENCE QGEDGGNLGV FKPPEGDNAF AVEFDTFQNT WDPQVPHIGI DVNSIVSSKT DATA SEQUENCE LHFQLENGGV ANVVIKYDSP TKILNVVLAF HSVGTVYTLS NIVDLKQEFP DATA SEQUENCE NSEWVNVGLS ATTGYQKNAV ETHEIISWSF TSSLQE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.603 176.600 0.004 0.000 1.382 1 E CA 0.000 56.402 56.400 0.004 0.000 0.976 1 E CB 0.000 nan 29.700 nan 0.000 0.812 2 T N 1.416 115.978 114.554 0.014 0.000 2.824 2 T HA 0.638 4.987 4.350 -0.001 0.000 0.282 2 T C -1.085 173.639 174.700 0.039 0.000 0.993 2 T CA -0.278 61.829 62.100 0.011 0.000 0.967 2 T CB 1.194 70.057 68.868 -0.010 0.000 0.960 2 T HN 0.430 nan 8.240 nan 0.000 0.441 3 Q N 1.733 121.567 119.800 0.058 0.000 2.337 3 Q HA 0.739 5.079 4.340 -0.001 0.000 0.270 3 Q C -1.072 174.978 176.000 0.083 0.000 1.043 3 Q CA -0.837 55.032 55.803 0.110 0.000 0.794 3 Q CB 2.329 31.179 28.738 0.185 0.000 1.281 3 Q HN 0.563 nan 8.270 nan 0.000 0.446 4 S N 1.614 117.348 115.700 0.058 0.000 2.618 4 S HA 0.875 5.345 4.470 -0.001 0.000 0.277 4 S C -1.336 173.261 174.600 -0.004 0.000 1.138 4 S CA -0.810 57.363 58.200 -0.046 0.000 0.844 4 S CB 1.336 64.478 63.200 -0.098 0.000 1.127 4 S HN 0.598 nan 8.310 nan 0.000 0.474 5 F N -0.183 119.602 119.950 -0.275 0.000 2.690 5 F HA 0.789 5.316 4.527 -0.001 0.000 0.311 5 F C -1.560 173.912 175.800 -0.547 0.000 1.111 5 F CA -0.739 56.991 58.000 -0.449 0.000 1.003 5 F CB 1.053 39.647 39.000 -0.676 0.000 1.283 5 F HN 0.549 nan 8.300 nan 0.000 0.442 6 N N 2.042 120.496 118.700 -0.410 0.000 2.336 6 N HA 0.636 5.375 4.740 -0.001 0.000 0.290 6 N C -2.316 172.877 175.510 -0.527 0.000 1.058 6 N CA -0.669 52.137 53.050 -0.407 0.000 0.865 6 N CB 1.738 40.091 38.487 -0.223 0.000 1.581 6 N HN 0.608 nan 8.380 nan 0.000 0.480 7 F N 1.139 121.087 119.950 -0.004 0.000 2.552 7 F HA 0.340 4.866 4.527 -0.001 0.000 0.369 7 F C 1.276 176.971 175.800 -0.176 0.000 1.112 7 F CA -0.789 57.111 58.000 -0.168 0.000 1.129 7 F CB 1.141 39.872 39.000 -0.448 0.000 1.360 7 F HN 0.704 nan 8.300 nan 0.000 0.473 8 D N 0.059 120.481 120.400 0.036 0.000 2.378 8 D HA 0.360 4.999 4.640 -0.001 0.000 0.227 8 D C 0.697 177.013 176.300 0.026 0.000 1.012 8 D CA 1.566 55.586 54.000 0.033 0.000 0.905 8 D CB -0.777 40.038 40.800 0.026 0.000 0.895 8 D HN 0.884 nan 8.370 nan 0.000 0.532 9 H N -3.018 116.029 119.070 -0.038 0.000 2.901 9 H HA 0.564 5.120 4.556 -0.001 0.000 0.267 9 H C -1.923 173.303 175.328 -0.170 0.000 1.434 9 H CA -0.965 55.067 56.048 -0.027 0.000 1.215 9 H CB 0.350 30.148 29.762 0.060 0.000 1.825 9 H HN 0.181 nan 8.280 nan 0.000 0.470 10 F N 1.348 121.375 119.950 0.129 0.000 2.402 10 F HA 0.607 5.134 4.527 -0.001 0.000 0.355 10 F C 0.621 176.453 175.800 0.053 0.000 1.123 10 F CA 0.137 58.174 58.000 0.063 0.000 1.021 10 F CB 1.596 40.599 39.000 0.004 0.000 1.160 10 F HN 1.074 nan 8.300 nan 0.000 0.451 11 E N 1.412 121.736 120.200 0.206 0.000 2.266 11 E HA 0.583 4.933 4.350 -0.001 0.000 0.277 11 E C 0.047 176.719 176.600 0.120 0.000 1.018 11 E CA -0.313 56.173 56.400 0.142 0.000 0.840 11 E CB 0.392 30.163 29.700 0.117 0.000 1.082 11 E HN 0.766 nan 8.360 nan 0.000 0.395 12 E N 0.022 120.273 120.200 0.085 0.000 2.392 12 E HA 0.417 4.767 4.350 -0.001 0.000 0.264 12 E C 1.064 177.690 176.600 0.043 0.000 1.024 12 E CA 0.559 56.992 56.400 0.054 0.000 0.903 12 E CB -0.869 28.855 29.700 0.039 0.000 0.963 12 E HN 2.261 nan 8.360 nan 0.000 0.432 13 N N -0.620 118.095 118.700 0.025 0.000 2.735 13 N HA 0.073 4.812 4.740 -0.001 0.000 0.248 13 N C 0.611 176.135 175.510 0.024 0.000 1.083 13 N CA 1.650 54.709 53.050 0.015 0.000 0.703 13 N CB -2.252 36.242 38.487 0.012 0.000 1.005 13 N HN 2.130 nan 8.380 nan 0.000 0.550 14 S N -0.928 114.795 115.700 0.038 0.000 2.564 14 S HA 0.740 5.210 4.470 -0.001 0.000 0.278 14 S C 1.525 176.138 174.600 0.021 0.000 1.333 14 S CA 0.870 59.104 58.200 0.056 0.000 1.048 14 S CB 0.426 63.690 63.200 0.106 0.000 0.900 14 S HN 1.872 nan 8.310 nan 0.000 0.505 15 K N 1.002 121.411 120.400 0.015 0.000 2.444 15 K HA 0.196 4.515 4.320 -0.001 0.000 0.193 15 K C 1.187 177.746 176.600 -0.069 0.000 1.024 15 K CA 0.950 57.221 56.287 -0.026 0.000 1.077 15 K CB -0.373 32.113 32.500 -0.024 0.000 0.833 15 K HN 0.833 nan 8.250 nan 0.000 0.517 16 E N -0.810 119.370 120.200 -0.033 0.000 2.276 16 E HA 0.187 4.536 4.350 -0.001 0.000 0.193 16 E C 0.506 176.986 176.600 -0.201 0.000 0.983 16 E CA 0.564 56.887 56.400 -0.129 0.000 0.861 16 E CB 0.435 30.207 29.700 0.120 0.000 0.817 16 E HN 0.501 nan 8.360 nan 0.000 0.485 17 L N 1.395 122.578 121.223 -0.067 0.000 2.317 17 L HA 0.491 4.831 4.340 -0.001 0.000 0.281 17 L C -0.299 176.523 176.870 -0.079 0.000 1.024 17 L CA -0.643 54.154 54.840 -0.072 0.000 0.810 17 L CB 1.026 43.039 42.059 -0.077 0.000 1.240 17 L HN 0.018 nan 8.230 nan 0.000 0.427 18 N N 3.186 121.842 118.700 -0.073 0.000 2.511 18 N HA 0.628 5.367 4.740 -0.001 0.000 0.249 18 N C -1.029 174.454 175.510 -0.046 0.000 0.971 18 N CA -0.448 52.564 53.050 -0.062 0.000 0.938 18 N CB 0.855 39.302 38.487 -0.068 0.000 1.131 18 N HN 0.737 nan 8.380 nan 0.000 0.505 19 L N 2.274 123.466 121.223 -0.053 0.000 2.375 19 L HA 0.351 4.691 4.340 -0.001 0.000 0.271 19 L C 0.106 176.951 176.870 -0.042 0.000 1.107 19 L CA -0.438 54.368 54.840 -0.056 0.000 0.806 19 L CB 1.365 43.381 42.059 -0.072 0.000 1.146 19 L HN 0.479 nan 8.230 nan 0.000 0.447 20 Q N 2.582 122.358 119.800 -0.039 0.000 2.397 20 Q HA 0.547 4.887 4.340 -0.001 0.000 0.275 20 Q C -0.665 175.313 176.000 -0.037 0.000 1.090 20 Q CA -0.977 54.806 55.803 -0.033 0.000 0.809 20 Q CB 2.939 31.664 28.738 -0.022 0.000 1.362 20 Q HN 0.476 nan 8.270 nan 0.000 0.431 21 R N 0.337 120.817 120.500 -0.034 0.000 3.650 21 R HA -0.273 4.066 4.340 -0.001 0.000 0.550 21 R C 0.988 177.267 176.300 -0.035 0.000 0.241 21 R CA 1.140 57.221 56.100 -0.033 0.000 1.706 21 R CB -0.954 29.328 30.300 -0.030 0.000 0.943 21 R HN 0.803 nan 8.270 nan 0.000 0.591 22 Q N -0.130 119.651 119.800 -0.031 0.000 2.404 22 Q HA -0.117 4.223 4.340 -0.001 0.000 0.214 22 Q C 0.686 176.665 176.000 -0.035 0.000 0.992 22 Q CA 1.732 57.517 55.803 -0.030 0.000 0.899 22 Q CB -0.456 28.271 28.738 -0.018 0.000 0.921 22 Q HN 0.483 nan 8.270 nan 0.000 0.453 23 A N 1.879 124.673 122.820 -0.044 0.000 2.491 23 A HA 0.310 4.629 4.320 -0.001 0.000 0.261 23 A C 0.491 178.032 177.584 -0.071 0.000 1.101 23 A CA 0.241 52.239 52.037 -0.064 0.000 0.772 23 A CB 0.130 19.082 19.000 -0.081 0.000 1.043 23 A HN 0.320 nan 8.150 nan 0.000 0.501 24 S N 1.944 117.597 115.700 -0.077 0.000 2.806 24 S HA 0.808 5.277 4.470 -0.001 0.000 0.306 24 S C -0.666 173.879 174.600 -0.090 0.000 1.167 24 S CA -0.754 57.404 58.200 -0.070 0.000 0.847 24 S CB 1.077 64.251 63.200 -0.045 0.000 1.216 24 S HN 0.569 nan 8.310 nan 0.000 0.532 25 I N 1.372 121.904 120.570 -0.063 0.000 2.411 25 I HA 0.525 4.695 4.170 -0.001 0.000 0.284 25 I C 0.668 176.781 176.117 -0.006 0.000 1.012 25 I CA -0.807 60.462 61.300 -0.051 0.000 1.119 25 I CB 1.310 39.293 38.000 -0.027 0.000 1.261 25 I HN 0.988 nan 8.210 nan 0.000 0.448 26 K N 2.987 123.390 120.400 0.005 0.000 2.188 26 K HA 0.448 4.768 4.320 -0.001 0.000 0.246 26 K C 1.179 177.804 176.600 0.043 0.000 1.026 26 K CA 0.608 56.910 56.287 0.024 0.000 0.871 26 K CB -0.162 32.357 32.500 0.032 0.000 1.042 26 K HN 0.837 nan 8.250 nan 0.000 0.509 27 S N -0.427 115.297 115.700 0.040 0.000 2.461 27 S HA -0.023 4.447 4.470 -0.001 0.000 0.228 27 S C 2.155 176.790 174.600 0.059 0.000 1.005 27 S CA 1.540 59.767 58.200 0.045 0.000 0.942 27 S CB -0.818 62.402 63.200 0.034 0.000 0.776 27 S HN 1.132 nan 8.310 nan 0.000 0.514 28 N N 0.949 119.686 118.700 0.063 0.000 2.609 28 N HA 0.329 5.068 4.740 -0.001 0.000 0.190 28 N C 1.554 177.124 175.510 0.100 0.000 1.157 28 N CA 1.004 54.098 53.050 0.074 0.000 0.918 28 N CB -0.847 37.683 38.487 0.071 0.000 0.978 28 N HN 1.511 nan 8.380 nan 0.000 0.448 29 G N -1.554 107.317 108.800 0.118 0.000 2.149 29 G HA2 -0.066 3.893 3.960 -0.001 0.000 0.235 29 G HA3 -0.066 3.893 3.960 -0.001 0.000 0.235 29 G C -0.139 174.912 174.900 0.253 0.000 1.018 29 G CA 0.301 45.501 45.100 0.168 0.000 0.728 29 G HN 0.917 nan 8.290 nan 0.000 0.508 30 V N 0.280 120.321 119.914 0.211 0.000 2.769 30 V HA 0.733 4.853 4.120 -0.001 0.000 0.312 30 V C 0.182 176.315 176.094 0.066 0.000 1.061 30 V CA -1.005 61.430 62.300 0.225 0.000 0.931 30 V CB 1.919 33.831 31.823 0.148 0.000 1.010 30 V HN 0.500 nan 8.190 nan 0.000 0.433 31 L N 4.026 125.178 121.223 -0.117 0.000 2.260 31 L HA 0.482 4.821 4.340 -0.001 0.000 0.289 31 L C 0.085 176.839 176.870 -0.193 0.000 1.057 31 L CA 0.425 55.008 54.840 -0.429 0.000 0.811 31 L CB 0.885 42.276 42.059 -1.114 0.000 1.184 31 L HN 0.789 nan 8.230 nan 0.000 0.429 32 E N 4.699 124.823 120.200 -0.127 0.000 2.055 32 E HA 0.175 4.524 4.350 -0.001 0.000 0.274 32 E C 0.412 176.973 176.600 -0.064 0.000 0.949 32 E CA -0.273 56.093 56.400 -0.056 0.000 0.775 32 E CB 0.773 30.458 29.700 -0.026 0.000 1.097 32 E HN 0.869 nan 8.360 nan 0.000 0.404 33 L N 3.003 124.201 121.223 -0.042 0.000 2.093 33 L HA -0.026 4.314 4.340 -0.001 0.000 0.208 33 L C 1.190 178.067 176.870 0.013 0.000 1.085 33 L CA 1.101 55.919 54.840 -0.036 0.000 0.755 33 L CB -0.143 41.892 42.059 -0.041 0.000 0.904 33 L HN 0.542 nan 8.230 nan 0.000 0.435 34 T N -2.705 111.885 114.554 0.061 0.000 2.921 34 T HA 0.359 4.708 4.350 -0.001 0.000 0.297 34 T C -0.484 174.228 174.700 0.021 0.000 1.013 34 T CA -1.121 61.015 62.100 0.061 0.000 0.990 34 T CB 2.067 71.025 68.868 0.150 0.000 1.023 34 T HN -0.194 nan 8.240 nan 0.000 0.447 35 K N 2.513 122.916 120.400 0.006 0.000 2.326 35 K HA 0.272 4.591 4.320 -0.001 0.000 0.275 35 K C 0.462 177.062 176.600 0.001 0.000 1.018 35 K CA -0.642 55.641 56.287 -0.006 0.000 0.962 35 K CB 1.634 34.123 32.500 -0.019 0.000 0.953 35 K HN 0.565 nan 8.250 nan 0.000 0.475 36 L N 1.635 122.860 121.223 0.005 0.000 2.515 36 L HA 0.031 4.370 4.340 -0.001 0.000 0.223 36 L C 0.166 177.058 176.870 0.036 0.000 1.079 36 L CA 0.945 55.801 54.840 0.028 0.000 0.857 36 L CB 0.414 42.488 42.059 0.026 0.000 1.050 36 L HN 0.878 nan 8.230 nan 0.000 0.476 37 T N -2.420 112.140 114.554 0.010 0.000 3.172 37 T HA 0.342 4.691 4.350 -0.001 0.000 0.320 37 T C -0.752 173.935 174.700 -0.022 0.000 1.085 37 T CA -0.679 61.421 62.100 -0.001 0.000 1.052 37 T CB 1.343 70.221 68.868 0.016 0.000 1.107 37 T HN 0.066 nan 8.240 nan 0.000 0.458 38 K N 2.368 122.741 120.400 -0.044 0.000 2.449 38 K HA 0.593 4.912 4.320 -0.001 0.000 0.257 38 K C 0.861 177.434 176.600 -0.046 0.000 0.989 38 K CA 0.593 56.851 56.287 -0.048 0.000 0.916 38 K CB -0.291 32.169 32.500 -0.067 0.000 1.136 38 K HN 1.208 nan 8.250 nan 0.000 0.439 39 N N 2.375 121.056 118.700 -0.031 0.000 3.031 39 N HA -0.143 4.597 4.740 -0.001 0.000 0.232 39 N C 0.869 176.368 175.510 -0.019 0.000 0.958 39 N CA 1.050 54.084 53.050 -0.027 0.000 0.964 39 N CB -2.198 nan 38.487 nan 0.000 1.086 39 N HN 1.115 nan 8.380 nan 0.000 0.558 40 G N -3.474 105.317 108.800 -0.013 0.000 2.254 40 G HA2 0.374 4.334 3.960 -0.001 0.000 0.225 40 G HA3 0.374 4.334 3.960 -0.001 0.000 0.225 40 G C 1.070 175.970 174.900 -0.000 0.000 1.003 40 G CA 1.442 46.540 45.100 -0.004 0.000 0.622 40 G HN 2.241 nan 8.290 nan 0.000 0.507 41 V N 1.915 121.821 119.914 -0.012 0.000 2.481 41 V HA 0.785 4.904 4.120 -0.001 0.000 0.286 41 V C -1.533 174.553 176.094 -0.014 0.000 1.042 41 V CA -1.787 60.508 62.300 -0.010 0.000 0.928 41 V CB 1.065 32.871 31.823 -0.028 0.000 0.986 41 V HN 0.148 nan 8.190 nan 0.000 0.462 42 P HA 0.390 nan 4.420 nan 0.000 0.268 42 P C -0.615 176.677 177.300 -0.012 0.000 1.205 42 P CA 0.378 63.510 63.100 0.052 0.000 0.771 42 P CB 1.398 33.173 31.700 0.125 0.000 0.858 43 V N 0.076 119.973 119.914 -0.030 0.000 3.158 43 V HA 0.877 4.996 4.120 -0.001 0.000 0.311 43 V C -0.786 175.324 176.094 0.027 0.000 1.181 43 V CA -0.891 61.273 62.300 -0.226 0.000 1.054 43 V CB 1.789 33.441 31.823 -0.285 0.000 1.085 43 V HN 0.851 nan 8.190 nan 0.000 0.446 44 W N -1.037 120.259 121.300 -0.006 0.000 3.179 44 W HA 0.747 5.407 4.660 -0.001 0.000 0.372 44 W C 0.251 176.786 176.519 0.027 0.000 1.137 44 W CA -0.894 56.454 57.345 0.004 0.000 1.100 44 W CB 0.820 30.275 29.460 -0.010 0.000 1.503 44 W HN 0.848 nan 8.180 nan 0.000 0.601 45 K N 0.708 121.350 120.400 0.403 0.000 3.071 45 K HA -0.234 4.085 4.320 -0.001 0.000 0.262 45 K C -0.192 176.489 176.600 0.135 0.000 0.977 45 K CA 0.978 57.448 56.287 0.306 0.000 0.721 45 K CB -1.005 31.659 32.500 0.274 0.000 1.293 45 K HN 0.572 nan 8.250 nan 0.000 0.475 46 S N 0.217 115.987 115.700 0.116 0.000 2.554 46 S HA 0.492 4.962 4.470 -0.001 0.000 0.278 46 S C -0.521 174.124 174.600 0.075 0.000 1.242 46 S CA -0.111 58.126 58.200 0.061 0.000 1.051 46 S CB 1.510 64.739 63.200 0.049 0.000 0.986 46 S HN 0.296 nan 8.310 nan 0.000 0.502 47 T N 3.049 117.627 114.554 0.040 0.000 2.991 47 T HA 0.651 5.000 4.350 -0.001 0.000 0.303 47 T C -0.339 174.359 174.700 -0.003 0.000 1.015 47 T CA -0.672 61.443 62.100 0.024 0.000 1.007 47 T CB 1.487 70.365 68.868 0.017 0.000 1.034 47 T HN 0.777 nan 8.240 nan 0.000 0.446 48 G N 2.390 111.182 108.800 -0.013 0.000 2.687 48 G HA2 0.713 4.672 3.960 -0.001 0.000 0.301 48 G HA3 0.713 4.672 3.960 -0.001 0.000 0.301 48 G C -1.111 173.759 174.900 -0.050 0.000 1.416 48 G CA -0.794 44.286 45.100 -0.032 0.000 1.005 48 G HN 0.575 nan 8.290 nan 0.000 0.509 49 R N 0.201 120.675 120.500 -0.044 0.000 2.807 49 R HA 0.810 5.150 4.340 -0.001 0.000 0.276 49 R C -0.898 175.391 176.300 -0.020 0.000 0.979 49 R CA -0.843 55.251 56.100 -0.010 0.000 0.928 49 R CB 2.692 32.996 30.300 0.006 0.000 1.191 49 R HN 0.699 nan 8.270 nan 0.000 0.471 50 A N 2.677 125.489 122.820 -0.014 0.000 2.442 50 A HA 0.540 4.860 4.320 -0.001 0.000 0.284 50 A C -1.439 176.142 177.584 -0.005 0.000 1.058 50 A CA -0.565 51.441 52.037 -0.051 0.000 0.738 50 A CB 0.763 19.673 19.000 -0.150 0.000 1.242 50 A HN 0.372 nan 8.150 nan 0.000 0.421 51 L N 0.819 122.061 121.223 0.032 0.000 2.335 51 L HA 0.565 4.904 4.340 -0.001 0.000 0.268 51 L C -0.240 176.693 176.870 0.105 0.000 1.016 51 L CA -0.656 54.216 54.840 0.052 0.000 0.805 51 L CB 0.805 42.872 42.059 0.014 0.000 1.311 51 L HN 0.674 nan 8.230 nan 0.000 0.456 52 Y N 0.004 120.263 120.300 -0.068 0.000 2.335 52 Y HA 0.486 5.035 4.550 -0.001 0.000 0.339 52 Y C 1.087 176.892 175.900 -0.159 0.000 0.987 52 Y CA -0.413 57.555 58.100 -0.219 0.000 1.140 52 Y CB 1.621 39.735 38.460 -0.577 0.000 1.173 52 Y HN 0.734 nan 8.280 nan 0.000 0.486 53 A N 3.793 126.239 122.820 -0.623 0.000 1.929 53 A HA -0.208 4.111 4.320 -0.001 0.000 0.221 53 A C 1.200 178.591 177.584 -0.321 0.000 1.211 53 A CA 2.210 53.982 52.037 -0.442 0.000 0.657 53 A CB -1.404 17.328 19.000 -0.447 0.000 0.827 53 A HN 0.865 nan 8.150 nan 0.000 0.462 54 E N 0.542 120.503 120.200 -0.397 0.000 2.283 54 E HA 0.534 4.884 4.350 -0.001 0.000 0.278 54 E C -2.796 173.897 176.600 0.156 0.000 1.027 54 E CA -2.241 54.139 56.400 -0.034 0.000 0.843 54 E CB -0.192 29.569 29.700 0.101 0.000 1.062 54 E HN 0.407 nan 8.360 nan 0.000 0.401 55 P HA 0.258 nan 4.420 nan 0.000 0.276 55 P C -0.559 176.984 177.300 0.405 0.000 1.230 55 P CA -0.449 62.778 63.100 0.212 0.000 0.776 55 P CB 0.914 32.693 31.700 0.132 0.000 0.888 56 I N 3.282 124.008 120.570 0.261 0.000 2.365 56 I HA 0.211 4.380 4.170 -0.001 0.000 0.291 56 I C 0.822 176.955 176.117 0.026 0.000 1.004 56 I CA -0.913 60.491 61.300 0.173 0.000 1.311 56 I CB 0.592 38.604 38.000 0.020 0.000 1.401 56 I HN 0.350 nan 8.210 nan 0.000 0.491 57 K N 4.174 124.417 120.400 -0.261 0.000 2.285 57 K HA 0.318 4.637 4.320 -0.001 0.000 0.286 57 K C 0.951 177.327 176.600 -0.374 0.000 1.072 57 K CA -0.227 55.584 56.287 -0.794 0.000 0.913 57 K CB 0.945 32.649 32.500 -1.326 0.000 1.067 57 K HN 0.697 nan 8.250 nan 0.000 0.479 58 I N 1.415 121.807 120.570 -0.298 0.000 3.462 58 I HA 0.306 4.475 4.170 -0.001 0.000 0.290 58 I C 0.191 176.409 176.117 0.168 0.000 1.236 58 I CA -0.418 60.871 61.300 -0.018 0.000 1.418 58 I CB -1.171 36.840 38.000 0.019 0.000 1.102 58 I HN 0.716 nan 8.210 nan 0.000 0.441 59 W N -0.719 120.472 121.300 -0.182 0.000 3.248 59 W HA 0.634 5.293 4.660 -0.001 0.000 0.311 59 W C -2.255 174.180 176.519 -0.139 0.000 1.258 59 W CA -1.174 56.108 57.345 -0.106 0.000 1.191 59 W CB 0.680 30.124 29.460 -0.027 0.000 1.389 59 W HN -0.038 nan 8.180 nan 0.000 0.561 60 D N 1.158 121.577 120.400 0.031 0.000 2.256 60 D HA 0.421 5.061 4.640 -0.001 0.000 0.240 60 D C 1.297 177.621 176.300 0.039 0.000 1.062 60 D CA 0.553 54.493 54.000 -0.100 0.000 0.832 60 D CB 2.256 43.034 40.800 -0.036 0.000 1.135 60 D HN 0.566 nan 8.370 nan 0.000 0.484 61 S N 2.619 118.251 115.700 -0.113 0.000 2.356 61 S HA -0.166 4.303 4.470 -0.001 0.000 0.223 61 S C 1.841 176.496 174.600 0.092 0.000 1.032 61 S CA 2.375 60.604 58.200 0.048 0.000 1.005 61 S CB -0.871 62.302 63.200 -0.044 0.000 0.867 61 S HN 0.707 nan 8.310 nan 0.000 0.449 62 T N -0.129 114.448 114.554 0.039 0.000 2.737 62 T HA 0.201 4.550 4.350 -0.001 0.000 0.265 62 T C 2.186 176.918 174.700 0.054 0.000 1.038 62 T CA 3.059 65.185 62.100 0.044 0.000 1.144 62 T CB -1.442 67.441 68.868 0.025 0.000 0.866 62 T HN 0.546 nan 8.240 nan 0.000 0.434 63 T N -0.509 114.076 114.554 0.053 0.000 3.014 63 T HA 0.411 4.761 4.350 -0.001 0.000 0.263 63 T C 2.398 177.147 174.700 0.082 0.000 1.078 63 T CA 1.251 63.384 62.100 0.055 0.000 1.135 63 T CB -0.441 68.449 68.868 0.038 0.000 0.895 63 T HN 1.442 nan 8.240 nan 0.000 0.480 64 G N 1.147 110.028 108.800 0.135 0.000 2.184 64 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.264 64 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.264 64 G C 0.126 175.118 174.900 0.153 0.000 0.975 64 G CA 0.193 45.394 45.100 0.168 0.000 0.642 64 G HN 0.679 nan 8.290 nan 0.000 0.536 65 N N 0.094 118.876 118.700 0.136 0.000 2.529 65 N HA 0.457 5.197 4.740 -0.001 0.000 0.278 65 N C 0.211 175.820 175.510 0.165 0.000 1.146 65 N CA -0.002 53.114 53.050 0.109 0.000 0.980 65 N CB 1.997 40.522 38.487 0.063 0.000 1.124 65 N HN 0.122 nan 8.380 nan 0.000 0.458 66 V N 0.999 120.995 119.914 0.137 0.000 2.532 66 V HA 0.503 4.622 4.120 -0.001 0.000 0.295 66 V C 0.711 176.894 176.094 0.149 0.000 1.041 66 V CA -1.046 61.369 62.300 0.191 0.000 0.926 66 V CB 1.341 33.265 31.823 0.168 0.000 0.992 66 V HN 0.753 nan 8.190 nan 0.000 0.457 67 A N 2.714 125.651 122.820 0.194 0.000 2.346 67 A HA 0.759 5.078 4.320 -0.001 0.000 0.252 67 A C 0.530 178.237 177.584 0.206 0.000 1.089 67 A CA 0.404 52.540 52.037 0.164 0.000 0.797 67 A CB 0.156 19.257 19.000 0.169 0.000 1.047 67 A HN 1.365 nan 8.150 nan 0.000 0.494 68 S N 0.165 115.930 115.700 0.109 0.000 2.659 68 S HA 0.694 5.163 4.470 -0.001 0.000 0.312 68 S C -0.417 174.201 174.600 0.030 0.000 1.114 68 S CA -0.618 57.566 58.200 -0.026 0.000 1.063 68 S CB 0.328 63.432 63.200 -0.159 0.000 0.996 68 S HN 1.425 nan 8.310 nan 0.000 0.478 69 F N 0.056 119.991 119.950 -0.025 0.000 2.611 69 F HA 0.913 5.439 4.527 -0.001 0.000 0.324 69 F C -0.445 175.232 175.800 -0.205 0.000 1.061 69 F CA -1.291 56.584 58.000 -0.209 0.000 0.954 69 F CB 1.444 40.298 39.000 -0.244 0.000 1.301 69 F HN 0.499 nan 8.300 nan 0.000 0.482 70 E N 0.662 120.691 120.200 -0.285 0.000 2.304 70 E HA 0.445 4.794 4.350 -0.001 0.000 0.277 70 E C -1.918 174.571 176.600 -0.187 0.000 0.898 70 E CA -0.590 55.665 56.400 -0.242 0.000 0.764 70 E CB 2.279 31.844 29.700 -0.225 0.000 1.216 70 E HN 0.939 nan 8.360 nan 0.000 0.419 71 T N 3.366 117.925 114.554 0.008 0.000 2.912 71 T HA 0.627 4.977 4.350 -0.001 0.000 0.299 71 T C -1.259 173.554 174.700 0.190 0.000 1.052 71 T CA -0.557 61.645 62.100 0.170 0.000 0.996 71 T CB 0.950 70.146 68.868 0.546 0.000 1.070 71 T HN 0.488 nan 8.240 nan 0.000 0.465 72 R N 2.410 123.070 120.500 0.267 0.000 2.807 72 R HA 0.853 5.192 4.340 -0.001 0.000 0.276 72 R C -1.340 175.262 176.300 0.504 0.000 0.979 72 R CA -0.831 55.380 56.100 0.185 0.000 0.928 72 R CB 1.846 32.182 30.300 0.060 0.000 1.191 72 R HN 0.666 nan 8.270 nan 0.000 0.471 73 F N -2.421 117.683 119.950 0.257 0.000 2.725 73 F HA 0.530 5.056 4.527 -0.001 0.000 0.309 73 F C -1.431 174.447 175.800 0.130 0.000 1.132 73 F CA -0.965 57.216 58.000 0.302 0.000 0.957 73 F CB 1.435 40.651 39.000 0.359 0.000 1.286 73 F HN 0.260 nan 8.300 nan 0.000 0.440 74 S N 2.144 118.063 115.700 0.364 0.000 2.472 74 S HA 0.842 5.311 4.470 -0.001 0.000 0.303 74 S C -1.182 173.596 174.600 0.297 0.000 1.099 74 S CA -0.583 57.691 58.200 0.123 0.000 1.077 74 S CB 1.292 64.550 63.200 0.096 0.000 1.031 74 S HN 0.739 nan 8.310 nan 0.000 0.487 75 F N 0.638 120.668 119.950 0.133 0.000 2.613 75 F HA 0.835 5.362 4.527 -0.001 0.000 0.314 75 F C -0.973 174.899 175.800 0.120 0.000 1.075 75 F CA -1.397 56.687 58.000 0.141 0.000 0.945 75 F CB 1.230 40.306 39.000 0.127 0.000 1.310 75 F HN 0.443 nan 8.300 nan 0.000 0.467 76 N N 2.124 121.133 118.700 0.513 0.000 2.461 76 N HA 0.501 5.240 4.740 -0.001 0.000 0.284 76 N C -2.076 173.667 175.510 0.389 0.000 1.049 76 N CA -0.443 52.835 53.050 0.380 0.000 0.889 76 N CB 1.264 39.882 38.487 0.219 0.000 1.365 76 N HN 0.769 nan 8.380 nan 0.000 0.499 77 I N 2.408 123.234 120.570 0.426 0.000 2.389 77 I HA 0.313 4.483 4.170 -0.001 0.000 0.288 77 I C -0.294 175.934 176.117 0.185 0.000 0.999 77 I CA -0.517 60.964 61.300 0.301 0.000 1.129 77 I CB 1.933 40.155 38.000 0.370 0.000 1.288 77 I HN 0.383 nan 8.210 nan 0.000 0.444 78 T N 5.844 120.451 114.554 0.088 0.000 2.792 78 T HA 0.362 4.711 4.350 -0.001 0.000 0.280 78 T C -0.487 174.217 174.700 0.005 0.000 0.990 78 T CA -0.621 61.503 62.100 0.040 0.000 0.960 78 T CB 1.232 70.108 68.868 0.013 0.000 0.939 78 T HN 0.465 nan 8.240 nan 0.000 0.439 79 Q N 3.589 123.395 119.800 0.010 0.000 2.425 79 Q HA 0.246 4.585 4.340 -0.001 0.000 0.254 79 Q C -1.855 174.119 176.000 -0.043 0.000 1.032 79 Q CA -2.035 53.774 55.803 0.011 0.000 0.798 79 Q CB 1.617 30.381 28.738 0.043 0.000 1.210 79 Q HN 0.368 nan 8.270 nan 0.000 0.491 80 P HA -0.176 nan 4.420 nan 0.000 0.215 80 P C -0.602 176.457 177.300 -0.401 0.000 1.157 80 P CA 1.445 64.308 63.100 -0.395 0.000 0.863 80 P CB 0.186 31.420 31.700 -0.777 0.000 0.787 81 Y N -2.435 117.864 120.300 -0.003 0.000 2.519 81 Y HA 0.649 5.199 4.550 -0.001 0.000 0.324 81 Y C 1.480 177.376 175.900 -0.005 0.000 1.214 81 Y CA -0.988 57.109 58.100 -0.005 0.000 1.260 81 Y CB 0.241 38.695 38.460 -0.010 0.000 1.311 81 Y HN -0.244 nan 8.280 nan 0.000 0.505 82 A N -0.254 122.666 122.820 0.167 0.000 2.167 82 A HA 0.456 4.775 4.320 -0.001 0.000 0.208 82 A C -0.004 177.619 177.584 0.065 0.000 1.198 82 A CA 0.820 52.910 52.037 0.088 0.000 0.863 82 A CB -0.424 18.610 19.000 0.057 0.000 0.904 82 A HN 0.896 nan 8.150 nan 0.000 0.484 83 Y N 0.502 120.839 120.300 0.061 0.000 2.441 83 Y HA 0.644 5.194 4.550 -0.001 0.000 0.334 83 Y C -3.027 172.842 175.900 -0.053 0.000 1.061 83 Y CA -2.509 55.594 58.100 0.004 0.000 1.032 83 Y CB 0.411 38.870 38.460 -0.001 0.000 1.266 83 Y HN 0.195 nan 8.280 nan 0.000 0.441 84 P HA 0.315 nan 4.420 nan 0.000 0.279 84 P C -0.792 176.483 177.300 -0.041 0.000 1.282 84 P CA -0.183 62.871 63.100 -0.076 0.000 0.788 84 P CB 1.202 32.827 31.700 -0.125 0.000 1.139 85 E N 1.009 121.202 120.200 -0.011 0.000 2.442 85 E HA 0.085 4.434 4.350 -0.001 0.000 0.262 85 E C -1.741 174.850 176.600 -0.015 0.000 1.004 85 E CA -0.923 55.500 56.400 0.039 0.000 0.928 85 E CB -0.185 29.600 29.700 0.141 0.000 0.937 85 E HN 0.327 nan 8.360 nan 0.000 0.446 86 P HA 0.242 nan 4.420 nan 0.000 0.274 86 P C -1.408 175.886 177.300 -0.010 0.000 1.237 86 P CA -0.311 62.801 63.100 0.020 0.000 0.793 86 P CB 1.341 33.084 31.700 0.072 0.000 0.977 87 A N 1.125 123.924 122.820 -0.035 0.000 2.601 87 A HA 0.477 4.796 4.320 -0.001 0.000 0.291 87 A C -0.487 177.143 177.584 0.077 0.000 1.075 87 A CA -0.374 51.643 52.037 -0.033 0.000 0.671 87 A CB 0.647 19.408 19.000 -0.399 0.000 1.277 87 A HN 0.388 nan 8.150 nan 0.000 0.417 88 D N -0.958 119.524 120.400 0.136 0.000 2.597 88 D HA 0.459 5.098 4.640 -0.001 0.000 0.261 88 D C 0.746 177.118 176.300 0.120 0.000 1.023 88 D CA 1.561 55.627 54.000 0.111 0.000 0.927 88 D CB 1.025 41.859 40.800 0.058 0.000 1.168 88 D HN 1.207 nan 8.370 nan 0.000 0.491 89 G N -0.394 108.437 108.800 0.051 0.000 2.320 89 G HA2 0.399 4.358 3.960 -0.001 0.000 0.297 89 G HA3 0.399 4.358 3.960 -0.001 0.000 0.297 89 G C -2.342 172.368 174.900 -0.316 0.000 1.344 89 G CA -0.807 44.267 45.100 -0.044 0.000 0.851 89 G HN 0.160 nan 8.290 nan 0.000 0.567 90 L N -0.715 120.380 121.223 -0.214 0.000 2.388 90 L HA 1.063 5.403 4.340 -0.001 0.000 0.264 90 L C 0.096 176.994 176.870 0.046 0.000 0.998 90 L CA 0.695 55.374 54.840 -0.268 0.000 0.817 90 L CB 1.971 43.758 42.059 -0.455 0.000 1.338 90 L HN 1.915 nan 8.230 nan 0.000 0.414 91 T N 1.404 115.995 114.554 0.062 0.000 2.957 91 T HA 0.502 4.852 4.350 -0.001 0.000 0.336 91 T C -1.271 173.593 174.700 0.273 0.000 1.462 91 T CA -0.346 61.905 62.100 0.251 0.000 1.073 91 T CB 0.434 69.421 68.868 0.199 0.000 1.319 91 T HN 0.716 nan 8.240 nan 0.000 0.485 92 F N 4.177 124.279 119.950 0.253 0.000 2.379 92 F HA 0.846 5.372 4.527 -0.001 0.000 0.332 92 F C -0.656 175.334 175.800 0.317 0.000 1.096 92 F CA -0.970 57.138 58.000 0.180 0.000 1.105 92 F CB 0.665 39.880 39.000 0.357 0.000 1.189 92 F HN 0.721 nan 8.300 nan 0.000 0.515 93 F N 3.626 123.170 119.950 -0.677 0.000 2.693 93 F HA 0.717 5.244 4.527 -0.001 0.000 0.309 93 F C -2.073 173.506 175.800 -0.368 0.000 1.129 93 F CA -1.580 56.232 58.000 -0.313 0.000 0.948 93 F CB 1.477 40.352 39.000 -0.208 0.000 1.315 93 F HN 0.365 nan 8.300 nan 0.000 0.447 94 M N 3.922 123.602 119.600 0.133 0.000 2.263 94 M HA 0.689 5.168 4.480 -0.001 0.000 0.295 94 M C -1.216 175.289 176.300 0.342 0.000 1.028 94 M CA -0.980 54.342 55.300 0.036 0.000 0.921 94 M CB 2.330 34.928 32.600 -0.004 0.000 1.601 94 M HN 0.714 nan 8.290 nan 0.000 0.440 95 V N 0.820 120.885 119.914 0.251 0.000 3.102 95 V HA 0.819 4.938 4.120 -0.001 0.000 0.312 95 V C -3.114 173.116 176.094 0.226 0.000 1.135 95 V CA -2.516 59.980 62.300 0.327 0.000 1.022 95 V CB 1.864 33.843 31.823 0.259 0.000 1.056 95 V HN 0.534 nan 8.190 nan 0.000 0.436 96 P HA 0.442 nan 4.420 nan 0.000 0.274 96 P C -2.799 174.578 177.300 0.127 0.000 1.246 96 P CA -1.382 61.838 63.100 0.200 0.000 0.795 96 P CB -0.145 31.693 31.700 0.230 0.000 1.006 97 P HA 0.113 nan 4.420 nan 0.000 0.272 97 P C 0.133 177.457 177.300 0.040 0.000 1.223 97 P CA 0.862 63.993 63.100 0.052 0.000 0.784 97 P CB -0.404 31.308 31.700 0.019 0.000 0.923 98 N N -1.383 117.329 118.700 0.021 0.000 2.696 98 N HA -0.029 4.710 4.740 -0.001 0.000 0.256 98 N C 0.110 175.635 175.510 0.025 0.000 1.031 98 N CA 0.924 53.982 53.050 0.013 0.000 0.730 98 N CB -2.404 36.084 38.487 0.001 0.000 0.894 98 N HN 0.852 nan 8.380 nan 0.000 0.544 99 S N 0.340 116.059 115.700 0.032 0.000 2.568 99 S HA 0.928 5.397 4.470 -0.001 0.000 0.302 99 S C -1.020 173.584 174.600 0.007 0.000 1.082 99 S CA -0.749 57.470 58.200 0.030 0.000 1.009 99 S CB 0.914 64.146 63.200 0.053 0.000 1.069 99 S HN 0.772 nan 8.310 nan 0.000 0.500 100 P HA 0.495 nan 4.420 nan 0.000 0.271 100 P C -0.413 176.857 177.300 -0.050 0.000 1.233 100 P CA -0.092 62.996 63.100 -0.021 0.000 0.789 100 P CB 0.081 31.771 31.700 -0.016 0.000 0.951 101 Q N 0.768 120.533 119.800 -0.057 0.000 2.259 101 Q HA 0.535 4.874 4.340 -0.001 0.000 0.249 101 Q C 0.703 176.642 176.000 -0.101 0.000 0.914 101 Q CA -0.213 55.533 55.803 -0.096 0.000 0.904 101 Q CB 0.439 29.132 28.738 -0.075 0.000 1.213 101 Q HN 0.768 nan 8.270 nan 0.000 0.428 102 G N 0.836 109.540 108.800 -0.160 0.000 2.653 102 G HA2 0.421 4.380 3.960 -0.001 0.000 0.265 102 G HA3 0.421 4.380 3.960 -0.001 0.000 0.265 102 G C -0.274 174.597 174.900 -0.048 0.000 1.237 102 G CA -0.378 44.651 45.100 -0.119 0.000 0.946 102 G HN 0.663 nan 8.290 nan 0.000 0.522 103 E N 0.274 120.480 120.200 0.009 0.000 2.373 103 E HA 0.147 4.496 4.350 -0.001 0.000 0.263 103 E C 0.030 176.681 176.600 0.085 0.000 1.073 103 E CA -0.362 56.077 56.400 0.065 0.000 0.894 103 E CB 0.855 30.619 29.700 0.106 0.000 1.008 103 E HN 0.358 nan 8.360 nan 0.000 0.420 104 D N 0.289 120.775 120.400 0.143 0.000 2.349 104 D HA 0.204 4.843 4.640 -0.001 0.000 0.239 104 D C 1.255 177.640 176.300 0.140 0.000 1.315 104 D CA 0.797 54.904 54.000 0.178 0.000 0.937 104 D CB 0.044 41.019 40.800 0.292 0.000 1.133 104 D HN 0.558 nan 8.370 nan 0.000 0.489 105 G N -0.100 108.747 108.800 0.079 0.000 2.660 105 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.321 105 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.321 105 G C 1.321 176.184 174.900 -0.062 0.000 1.246 105 G CA 1.278 46.288 45.100 -0.151 0.000 1.000 105 G HN 0.762 nan 8.290 nan 0.000 0.550 106 G N 0.206 108.952 108.800 -0.089 0.000 2.507 106 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.221 106 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.221 106 G C 1.338 176.397 174.900 0.265 0.000 1.119 106 G CA 1.526 46.732 45.100 0.176 0.000 0.751 106 G HN 0.741 nan 8.290 nan 0.000 0.574 107 N N 0.494 119.302 118.700 0.180 0.000 2.449 107 N HA 0.100 4.839 4.740 -0.001 0.000 0.191 107 N C 0.735 176.330 175.510 0.143 0.000 1.161 107 N CA 0.285 53.436 53.050 0.167 0.000 0.863 107 N CB 0.248 38.815 38.487 0.133 0.000 0.980 107 N HN 0.314 nan 8.380 nan 0.000 0.458 108 L N -0.540 120.738 121.223 0.091 0.000 4.137 108 L HA -0.285 4.054 4.340 -0.001 0.000 0.421 108 L C 0.894 177.725 176.870 -0.066 0.000 1.162 108 L CA 0.536 55.390 54.840 0.023 0.000 0.978 108 L CB -2.412 39.679 42.059 0.054 0.000 1.957 108 L HN 0.332 nan 8.230 nan 0.000 0.978 109 G N -1.850 106.915 108.800 -0.058 0.000 2.249 109 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.273 109 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.273 109 G C 0.452 175.167 174.900 -0.308 0.000 1.036 109 G CA 0.347 45.365 45.100 -0.136 0.000 0.824 109 G HN 0.368 nan 8.290 nan 0.000 0.504 110 V N -1.890 117.836 119.914 -0.312 0.000 3.102 110 V HA 0.447 4.567 4.120 -0.001 0.000 0.225 110 V C 0.882 176.616 176.094 -0.601 0.000 1.301 110 V CA 0.894 62.816 62.300 -0.629 0.000 1.308 110 V CB -0.100 31.225 31.823 -0.829 0.000 1.129 110 V HN 0.203 nan 8.190 nan 0.000 0.502 111 F N 1.092 120.951 119.950 -0.153 0.000 2.440 111 F HA 0.769 5.295 4.527 -0.001 0.000 0.328 111 F C 0.401 176.142 175.800 -0.098 0.000 1.070 111 F CA -0.497 57.428 58.000 -0.125 0.000 1.011 111 F CB 0.774 39.682 39.000 -0.153 0.000 1.226 111 F HN -0.015 nan 8.300 nan 0.000 0.491 112 K N 0.696 121.164 120.400 0.113 0.000 2.385 112 K HA 0.620 4.939 4.320 -0.001 0.000 0.248 112 K C -2.538 174.078 176.600 0.027 0.000 0.955 112 K CA -1.701 54.616 56.287 0.051 0.000 0.816 112 K CB 0.547 33.062 32.500 0.025 0.000 1.250 112 K HN 0.383 nan 8.250 nan 0.000 0.434 113 P HA 0.016 nan 4.420 nan 0.000 0.211 113 P C -1.256 176.036 177.300 -0.012 0.000 1.179 113 P CA 1.623 64.717 63.100 -0.010 0.000 0.910 113 P CB -0.987 30.726 31.700 0.022 0.000 0.785 114 P HA 0.257 nan 4.420 nan 0.000 0.264 114 P C 0.167 177.466 177.300 -0.001 0.000 1.193 114 P CA 0.414 63.515 63.100 0.002 0.000 0.763 114 P CB -0.561 31.144 31.700 0.008 0.000 0.810 115 E N 1.897 122.092 120.200 -0.008 0.000 3.400 115 E HA 0.261 4.610 4.350 -0.001 0.000 0.290 115 E C 1.500 178.103 176.600 0.005 0.000 1.464 115 E CA 0.670 57.066 56.400 -0.007 0.000 1.555 115 E CB -1.152 nan 29.700 nan 0.000 1.262 115 E HN 0.810 nan 8.360 nan 0.000 0.452 116 G N -0.559 108.248 108.800 0.012 0.000 2.559 116 G HA2 0.283 4.242 3.960 -0.001 0.000 0.209 116 G HA3 0.283 4.242 3.960 -0.001 0.000 0.209 116 G C 0.907 175.819 174.900 0.020 0.000 1.151 116 G CA 0.684 45.793 45.100 0.015 0.000 0.824 116 G HN 0.841 nan 8.290 nan 0.000 0.543 117 D N 0.315 120.730 120.400 0.024 0.000 2.414 117 D HA 0.415 5.055 4.640 -0.001 0.000 0.242 117 D C -0.252 176.066 176.300 0.029 0.000 1.129 117 D CA -0.268 53.742 54.000 0.018 0.000 0.885 117 D CB 0.502 41.296 40.800 -0.009 0.000 1.198 117 D HN 0.286 nan 8.370 nan 0.000 0.437 118 N N 0.065 118.777 118.700 0.021 0.000 2.511 118 N HA 0.587 5.326 4.740 -0.001 0.000 0.249 118 N C -0.929 174.585 175.510 0.008 0.000 0.971 118 N CA 0.106 53.151 53.050 -0.008 0.000 0.938 118 N CB 1.229 39.719 38.487 0.005 0.000 1.131 118 N HN 0.839 nan 8.380 nan 0.000 0.505 119 A N 2.457 125.270 122.820 -0.011 0.000 2.610 119 A HA 0.690 5.010 4.320 -0.001 0.000 0.291 119 A C -1.986 175.745 177.584 0.246 0.000 1.086 119 A CA -0.720 51.374 52.037 0.094 0.000 0.677 119 A CB 0.761 19.657 19.000 -0.173 0.000 1.278 119 A HN 0.562 nan 8.150 nan 0.000 0.414 120 F N 0.323 120.456 119.950 0.305 0.000 2.576 120 F HA 0.833 5.360 4.527 -0.001 0.000 0.313 120 F C -0.240 175.798 175.800 0.397 0.000 1.078 120 F CA 0.248 58.476 58.000 0.381 0.000 0.921 120 F CB 2.076 41.391 39.000 0.526 0.000 1.232 120 F HN 1.366 nan 8.300 nan 0.000 0.459 121 A N 3.731 126.253 122.820 -0.496 0.000 2.594 121 A HA 0.629 4.948 4.320 -0.001 0.000 0.296 121 A C -2.275 175.173 177.584 -0.226 0.000 1.061 121 A CA -0.682 51.297 52.037 -0.098 0.000 0.689 121 A CB 1.263 20.378 19.000 0.192 0.000 1.280 121 A HN 0.671 nan 8.150 nan 0.000 0.406 122 V N 2.758 122.754 119.914 0.138 0.000 2.350 122 V HA 0.466 4.586 4.120 -0.001 0.000 0.276 122 V C 0.124 176.284 176.094 0.109 0.000 1.028 122 V CA -0.113 62.244 62.300 0.095 0.000 0.860 122 V CB 1.061 33.044 31.823 0.267 0.000 0.990 122 V HN 0.992 nan 8.190 nan 0.000 0.453 123 E N 4.208 124.367 120.200 -0.069 0.000 2.212 123 E HA 0.642 4.992 4.350 -0.001 0.000 0.270 123 E C -1.532 174.860 176.600 -0.347 0.000 0.956 123 E CA -0.767 55.613 56.400 -0.034 0.000 0.825 123 E CB 1.808 31.548 29.700 0.066 0.000 1.167 123 E HN 0.400 nan 8.360 nan 0.000 0.400 124 F N 1.264 121.278 119.950 0.107 0.000 2.449 124 F HA 0.211 4.737 4.527 -0.001 0.000 0.344 124 F C -0.234 175.602 175.800 0.061 0.000 1.180 124 F CA -0.951 57.136 58.000 0.146 0.000 1.209 124 F CB 0.920 39.951 39.000 0.052 0.000 1.440 124 F HN 0.435 nan 8.300 nan 0.000 0.526 125 D N 1.391 121.805 120.400 0.022 0.000 2.401 125 D HA 0.059 4.698 4.640 -0.001 0.000 0.254 125 D C 1.133 177.308 176.300 -0.208 0.000 1.192 125 D CA 0.441 54.344 54.000 -0.162 0.000 0.885 125 D CB 1.258 41.763 40.800 -0.491 0.000 1.147 125 D HN 0.529 nan 8.370 nan 0.000 0.478 126 T N 0.873 115.404 114.554 -0.038 0.000 3.054 126 T HA 0.161 4.510 4.350 -0.001 0.000 0.255 126 T C 0.309 175.046 174.700 0.061 0.000 1.035 126 T CA -0.458 61.636 62.100 -0.010 0.000 0.941 126 T CB 0.066 68.993 68.868 0.099 0.000 1.026 126 T HN 0.225 nan 8.240 nan 0.000 0.533 127 F N 2.270 122.146 119.950 -0.124 0.000 2.547 127 F HA 0.513 5.039 4.527 -0.001 0.000 0.316 127 F C -0.523 175.197 175.800 -0.133 0.000 1.121 127 F CA -1.650 56.283 58.000 -0.111 0.000 0.911 127 F CB 2.251 41.195 39.000 -0.093 0.000 1.179 127 F HN -0.050 nan 8.300 nan 0.000 0.443 128 Q N 5.116 124.274 119.800 -1.070 0.000 2.423 128 Q HA 0.273 4.612 4.340 -0.001 0.000 0.235 128 Q C -0.765 174.571 176.000 -1.106 0.000 1.100 128 Q CA -0.283 55.018 55.803 -0.837 0.000 0.908 128 Q CB 0.071 28.511 28.738 -0.497 0.000 1.312 128 Q HN 0.754 nan 8.270 nan 0.000 0.497 129 N N 0.393 118.531 118.700 -0.936 0.000 2.332 129 N HA 0.048 4.787 4.740 -0.001 0.000 0.282 129 N C 1.112 176.111 175.510 -0.852 0.000 1.288 129 N CA 0.554 53.014 53.050 -0.985 0.000 0.949 129 N CB 0.334 37.901 38.487 -1.533 0.000 1.108 129 N HN 0.612 nan 8.380 nan 0.000 0.542 130 T N -3.164 110.908 114.554 -0.803 0.000 2.962 130 T HA -0.109 4.241 4.350 -0.001 0.000 0.270 130 T C 1.154 175.702 174.700 -0.254 0.000 1.088 130 T CA 1.050 62.911 62.100 -0.399 0.000 1.127 130 T CB -0.451 68.304 68.868 -0.188 0.000 0.883 130 T HN 0.760 nan 8.240 nan 0.000 0.493 131 W N 0.855 122.115 121.300 -0.067 0.000 3.220 131 W HA 0.539 5.199 4.660 -0.001 0.000 0.328 131 W C -0.612 175.860 176.519 -0.078 0.000 1.205 131 W CA -1.359 55.944 57.345 -0.070 0.000 1.773 131 W CB -0.116 29.301 29.460 -0.072 0.000 1.086 131 W HN -0.105 nan 8.180 nan 0.000 0.622 132 D N 1.644 121.917 120.400 -0.212 0.000 2.294 132 D HA 0.318 4.957 4.640 -0.001 0.000 0.250 132 D C -2.132 174.122 176.300 -0.078 0.000 1.058 132 D CA -1.330 52.644 54.000 -0.043 0.000 0.950 132 D CB 1.655 42.437 40.800 -0.030 0.000 1.158 132 D HN -0.183 nan 8.370 nan 0.000 0.453 133 P HA 0.215 nan 4.420 nan 0.000 0.301 133 P C -0.640 176.677 177.300 0.028 0.000 1.309 133 P CA -0.639 62.411 63.100 -0.082 0.000 0.782 133 P CB 0.716 32.318 31.700 -0.164 0.000 1.282 134 Q N -0.473 119.351 119.800 0.041 0.000 2.354 134 Q HA 0.196 4.535 4.340 -0.001 0.000 0.310 134 Q C -0.104 176.045 176.000 0.249 0.000 1.104 134 Q CA 0.250 56.109 55.803 0.094 0.000 0.968 134 Q CB -0.063 28.713 28.738 0.064 0.000 1.251 134 Q HN 0.217 nan 8.270 nan 0.000 0.411 135 V N -0.708 119.276 119.914 0.115 0.000 3.019 135 V HA 0.694 4.813 4.120 -0.001 0.000 0.317 135 V C -2.298 173.701 176.094 -0.158 0.000 1.094 135 V CA -2.368 59.905 62.300 -0.046 0.000 1.000 135 V CB 1.263 32.976 31.823 -0.183 0.000 1.060 135 V HN 0.721 nan 8.190 nan 0.000 0.443 136 P HA 0.431 nan 4.420 nan 0.000 0.278 136 P C -1.210 175.669 177.300 -0.702 0.000 1.258 136 P CA 0.132 62.850 63.100 -0.637 0.000 0.811 136 P CB 0.760 31.974 31.700 -0.810 0.000 1.063 137 H N -1.088 117.842 119.070 -0.233 0.000 3.008 137 H HA 0.560 5.115 4.556 -0.001 0.000 0.354 137 H C -0.984 174.511 175.328 0.279 0.000 1.252 137 H CA -1.142 54.929 56.048 0.039 0.000 1.117 137 H CB 0.969 30.746 29.762 0.024 0.000 1.857 137 H HN 0.192 nan 8.280 nan 0.000 0.547 138 I N 1.131 121.938 120.570 0.394 0.000 2.385 138 I HA 0.474 4.644 4.170 -0.001 0.000 0.294 138 I C 0.428 176.576 176.117 0.051 0.000 0.988 138 I CA -0.380 60.926 61.300 0.010 0.000 1.265 138 I CB 1.782 39.723 38.000 -0.099 0.000 1.388 138 I HN 0.752 nan 8.210 nan 0.000 0.480 139 G N 6.241 115.014 108.800 -0.045 0.000 2.620 139 G HA2 0.713 4.672 3.960 -0.001 0.000 0.301 139 G HA3 0.713 4.672 3.960 -0.001 0.000 0.301 139 G C -1.045 173.817 174.900 -0.064 0.000 1.347 139 G CA -0.495 44.603 45.100 -0.002 0.000 0.971 139 G HN 0.476 nan 8.290 nan 0.000 0.488 140 I N 2.111 122.652 120.570 -0.049 0.000 2.337 140 I HA 0.206 4.375 4.170 -0.001 0.000 0.285 140 I C -0.946 175.103 176.117 -0.113 0.000 1.041 140 I CA -0.742 60.517 61.300 -0.070 0.000 1.199 140 I CB 1.465 39.486 38.000 0.035 0.000 1.370 140 I HN 0.229 nan 8.210 nan 0.000 0.470 141 D N 6.923 127.200 120.400 -0.205 0.000 2.317 141 D HA 0.240 4.879 4.640 -0.001 0.000 0.234 141 D C -0.217 176.016 176.300 -0.112 0.000 1.112 141 D CA -0.127 53.772 54.000 -0.169 0.000 0.840 141 D CB 2.272 42.996 40.800 -0.127 0.000 1.078 141 D HN 0.069 nan 8.370 nan 0.000 0.486 142 V N 3.972 123.880 119.914 -0.011 0.000 2.257 142 V HA 0.174 4.293 4.120 -0.001 0.000 0.269 142 V C 0.382 176.515 176.094 0.065 0.000 1.040 142 V CA -0.832 61.552 62.300 0.141 0.000 0.813 142 V CB 0.027 31.954 31.823 0.173 0.000 1.065 142 V HN 0.539 nan 8.190 nan 0.000 0.457 143 N N 1.732 120.527 118.700 0.158 0.000 2.776 143 N HA -0.176 4.563 4.740 -0.001 0.000 0.250 143 N C -0.028 175.483 175.510 0.002 0.000 1.112 143 N CA 1.507 54.637 53.050 0.133 0.000 0.733 143 N CB -0.747 37.742 38.487 0.003 0.000 1.097 143 N HN 0.835 nan 8.380 nan 0.000 0.558 144 S N -1.481 114.042 115.700 -0.296 0.000 2.580 144 S HA 0.412 4.882 4.470 -0.001 0.000 0.281 144 S C 0.776 174.627 174.600 -1.247 0.000 1.129 144 S CA -0.211 57.591 58.200 -0.664 0.000 0.862 144 S CB 0.590 63.563 63.200 -0.378 0.000 1.090 144 S HN 0.111 nan 8.310 nan 0.000 0.451 145 I N 1.664 121.451 120.570 -1.305 0.000 3.444 145 I HA 0.194 4.364 4.170 -0.001 0.000 0.287 145 I C 0.740 176.411 176.117 -0.745 0.000 1.302 145 I CA 0.113 60.739 61.300 -1.124 0.000 1.368 145 I CB -1.310 36.102 38.000 -0.979 0.000 1.048 145 I HN 0.510 nan 8.210 nan 0.000 0.487 146 V N 2.132 121.669 119.914 -0.629 0.000 2.353 146 V HA 0.264 4.383 4.120 -0.001 0.000 0.264 146 V C 0.723 176.680 176.094 -0.229 0.000 1.049 146 V CA -0.389 61.707 62.300 -0.340 0.000 0.896 146 V CB 0.292 31.961 31.823 -0.256 0.000 1.025 146 V HN 0.503 nan 8.190 nan 0.000 0.475 147 S N 3.392 119.006 115.700 -0.142 0.000 2.549 147 S HA 0.028 4.497 4.470 -0.001 0.000 0.286 147 S C 1.446 175.999 174.600 -0.078 0.000 1.314 147 S CA 0.081 58.217 58.200 -0.106 0.000 1.062 147 S CB 0.978 64.136 63.200 -0.069 0.000 0.865 147 S HN 1.001 nan 8.310 nan 0.000 0.498 148 S N 1.068 116.737 115.700 -0.052 0.000 2.489 148 S HA 0.149 4.618 4.470 -0.001 0.000 0.228 148 S C 0.446 175.039 174.600 -0.011 0.000 0.995 148 S CA 0.384 58.569 58.200 -0.025 0.000 0.934 148 S CB -0.026 63.176 63.200 0.004 0.000 0.771 148 S HN 0.517 nan 8.310 nan 0.000 0.522 149 K N 1.440 121.833 120.400 -0.013 0.000 2.543 149 K HA 0.427 4.746 4.320 -0.001 0.000 0.255 149 K C -1.257 175.331 176.600 -0.019 0.000 0.934 149 K CA -0.004 56.281 56.287 -0.003 0.000 0.810 149 K CB 2.265 34.780 32.500 0.026 0.000 1.315 149 K HN 0.394 nan 8.250 nan 0.000 0.433 150 T N -0.528 114.010 114.554 -0.027 0.000 2.883 150 T HA 0.756 5.105 4.350 -0.001 0.000 0.301 150 T C -1.291 173.424 174.700 0.025 0.000 1.158 150 T CA -0.900 61.176 62.100 -0.039 0.000 1.007 150 T CB 1.737 70.489 68.868 -0.194 0.000 1.186 150 T HN 0.307 nan 8.240 nan 0.000 0.499 151 L N 1.946 123.224 121.223 0.092 0.000 2.516 151 L HA 0.434 4.774 4.340 -0.001 0.000 0.267 151 L C -0.733 176.290 176.870 0.254 0.000 0.957 151 L CA -0.498 54.442 54.840 0.166 0.000 0.860 151 L CB 1.830 43.993 42.059 0.173 0.000 1.265 151 L HN 1.039 nan 8.230 nan 0.000 0.403 152 H N 5.045 124.202 119.070 0.144 0.000 2.803 152 H HA 0.376 4.932 4.556 -0.001 0.000 0.330 152 H C -1.553 173.834 175.328 0.099 0.000 1.057 152 H CA 0.217 56.328 56.048 0.104 0.000 1.458 152 H CB 0.726 30.518 29.762 0.049 0.000 1.470 152 H HN 0.576 nan 8.280 nan 0.000 0.560 153 F N 2.776 122.354 119.950 -0.619 0.000 2.578 153 F HA 0.330 4.857 4.527 -0.001 0.000 0.311 153 F C -1.060 174.407 175.800 -0.555 0.000 1.094 153 F CA -1.231 56.311 58.000 -0.764 0.000 0.923 153 F CB 1.403 39.742 39.000 -1.101 0.000 1.230 153 F HN 0.263 nan 8.300 nan 0.000 0.450 154 Q N 3.545 123.290 119.800 -0.090 0.000 2.314 154 Q HA 0.291 4.630 4.340 -0.001 0.000 0.257 154 Q C -0.898 175.143 176.000 0.069 0.000 0.975 154 Q CA -0.549 55.236 55.803 -0.030 0.000 0.933 154 Q CB 1.625 30.448 28.738 0.141 0.000 1.195 154 Q HN 0.910 nan 8.270 nan 0.000 0.426 155 L N 3.650 124.834 121.223 -0.064 0.000 2.380 155 L HA 0.127 4.466 4.340 -0.001 0.000 0.273 155 L C -0.038 176.704 176.870 -0.213 0.000 1.138 155 L CA 0.315 55.179 54.840 0.040 0.000 0.832 155 L CB 0.674 42.805 42.059 0.121 0.000 1.124 155 L HN 0.325 nan 8.230 nan 0.000 0.454 156 E N 4.136 123.989 120.200 -0.579 0.000 2.044 156 E HA 0.132 4.481 4.350 -0.001 0.000 0.282 156 E C -0.638 175.865 176.600 -0.162 0.000 1.031 156 E CA -0.182 55.958 56.400 -0.433 0.000 0.824 156 E CB 0.536 29.838 29.700 -0.665 0.000 1.076 156 E HN 0.627 nan 8.360 nan 0.000 0.395 157 N N 0.764 119.425 118.700 -0.066 0.000 2.458 157 N HA 0.064 4.803 4.740 -0.001 0.000 0.258 157 N C 1.117 176.638 175.510 0.019 0.000 1.219 157 N CA 1.133 54.185 53.050 0.004 0.000 0.902 157 N CB 0.366 38.853 38.487 -0.000 0.000 1.076 157 N HN 0.611 nan 8.380 nan 0.000 0.455 158 G N 1.636 110.473 108.800 0.062 0.000 2.180 158 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.263 158 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.263 158 G C 0.405 175.354 174.900 0.081 0.000 0.989 158 G CA 0.364 45.505 45.100 0.068 0.000 0.692 158 G HN 0.868 nan 8.290 nan 0.000 0.526 159 G N -1.410 107.445 108.800 0.092 0.000 2.462 159 G HA2 0.648 4.607 3.960 -0.001 0.000 0.319 159 G HA3 0.648 4.607 3.960 -0.001 0.000 0.319 159 G C -0.074 174.937 174.900 0.185 0.000 1.171 159 G CA -0.068 45.100 45.100 0.114 0.000 0.920 159 G HN 0.884 nan 8.290 nan 0.000 0.499 160 V N 0.876 120.882 119.914 0.153 0.000 2.432 160 V HA 0.534 4.653 4.120 -0.001 0.000 0.271 160 V C 0.788 176.854 176.094 -0.047 0.000 1.046 160 V CA -0.598 61.741 62.300 0.065 0.000 0.945 160 V CB 0.492 32.348 31.823 0.054 0.000 0.992 160 V HN 0.951 nan 8.190 nan 0.000 0.471 161 A N 5.064 127.637 122.820 -0.413 0.000 2.306 161 A HA 0.632 4.951 4.320 -0.001 0.000 0.314 161 A C 0.003 177.077 177.584 -0.850 0.000 1.164 161 A CA -0.718 50.708 52.037 -1.018 0.000 0.822 161 A CB 0.485 18.317 19.000 -1.946 0.000 1.130 161 A HN 0.793 nan 8.150 nan 0.000 0.496 162 N N 1.306 119.533 118.700 -0.790 0.000 2.443 162 N HA 0.442 5.182 4.740 -0.001 0.000 0.269 162 N C -1.329 173.843 175.510 -0.565 0.000 0.985 162 N CA -0.158 52.573 53.050 -0.532 0.000 0.921 162 N CB 1.997 40.246 38.487 -0.396 0.000 1.195 162 N HN 0.344 nan 8.380 nan 0.000 0.492 163 V N 2.238 121.798 119.914 -0.589 0.000 2.667 163 V HA 0.536 4.655 4.120 -0.001 0.000 0.308 163 V C -0.024 175.820 176.094 -0.416 0.000 1.048 163 V CA -0.661 61.287 62.300 -0.586 0.000 0.928 163 V CB 2.225 33.429 31.823 -1.032 0.000 1.004 163 V HN 0.268 nan 8.190 nan 0.000 0.444 164 V N 5.434 125.206 119.914 -0.237 0.000 2.623 164 V HA 0.540 4.659 4.120 -0.001 0.000 0.304 164 V C -0.676 175.374 176.094 -0.073 0.000 1.054 164 V CA -0.331 61.888 62.300 -0.136 0.000 0.882 164 V CB 1.879 33.643 31.823 -0.099 0.000 1.002 164 V HN 0.689 nan 8.190 nan 0.000 0.424 165 I N 4.374 124.915 120.570 -0.047 0.000 2.439 165 I HA 0.515 4.684 4.170 -0.001 0.000 0.283 165 I C -0.367 175.705 176.117 -0.074 0.000 1.023 165 I CA -0.461 60.835 61.300 -0.006 0.000 1.100 165 I CB 1.730 39.743 38.000 0.023 0.000 1.238 165 I HN 0.502 nan 8.210 nan 0.000 0.445 166 K N 5.653 125.988 120.400 -0.108 0.000 2.292 166 K HA 0.460 4.779 4.320 -0.001 0.000 0.257 166 K C -1.795 174.663 176.600 -0.237 0.000 0.940 166 K CA -0.673 55.482 56.287 -0.219 0.000 0.811 166 K CB 1.852 34.261 32.500 -0.153 0.000 1.120 166 K HN 0.437 nan 8.250 nan 0.000 0.428 167 Y N 3.199 123.100 120.300 -0.665 0.000 2.338 167 Y HA 0.327 4.876 4.550 -0.001 0.000 0.333 167 Y C -1.331 174.342 175.900 -0.378 0.000 0.968 167 Y CA -1.154 56.608 58.100 -0.563 0.000 1.123 167 Y CB 1.415 39.333 38.460 -0.904 0.000 1.165 167 Y HN 0.573 nan 8.280 nan 0.000 0.452 168 D N 5.339 125.282 120.400 -0.761 0.000 2.443 168 D HA 0.252 4.891 4.640 -0.001 0.000 0.221 168 D C 1.216 177.039 176.300 -0.795 0.000 1.097 168 D CA 0.624 54.251 54.000 -0.621 0.000 0.865 168 D CB 1.683 42.283 40.800 -0.334 0.000 1.034 168 D HN 0.971 nan 8.370 nan 0.000 0.511 169 S N 5.303 120.582 115.700 -0.701 0.000 2.378 169 S HA -0.184 4.286 4.470 -0.001 0.000 0.229 169 S C 0.082 174.535 174.600 -0.245 0.000 1.052 169 S CA 1.526 59.470 58.200 -0.426 0.000 1.084 169 S CB -1.104 62.001 63.200 -0.158 0.000 0.950 169 S HN 0.379 nan 8.310 nan 0.000 0.440 170 P HA -0.094 nan 4.420 nan 0.000 0.215 170 P C 1.317 178.554 177.300 -0.105 0.000 1.153 170 P CA 2.246 65.276 63.100 -0.118 0.000 0.853 170 P CB -0.494 31.145 31.700 -0.102 0.000 0.788 171 T N -4.746 109.724 114.554 -0.139 0.000 3.040 171 T HA 0.212 4.561 4.350 -0.001 0.000 0.250 171 T C 0.815 175.474 174.700 -0.068 0.000 1.058 171 T CA -0.325 61.721 62.100 -0.090 0.000 0.988 171 T CB -0.561 68.257 68.868 -0.083 0.000 0.993 171 T HN 0.063 nan 8.240 nan 0.000 0.519 172 K N 0.861 121.186 120.400 -0.126 0.000 3.069 172 K HA -0.131 4.188 4.320 -0.001 0.000 0.267 172 K C -0.608 176.085 176.600 0.155 0.000 1.082 172 K CA 0.359 56.668 56.287 0.037 0.000 0.782 172 K CB -1.984 30.585 32.500 0.115 0.000 1.230 172 K HN 0.573 nan 8.250 nan 0.000 0.488 173 I N 1.736 122.310 120.570 0.007 0.000 2.297 173 I HA 0.149 4.318 4.170 -0.001 0.000 0.291 173 I C 0.070 176.294 176.117 0.179 0.000 1.033 173 I CA -0.933 60.414 61.300 0.078 0.000 1.253 173 I CB 0.761 38.758 38.000 -0.006 0.000 1.396 173 I HN 0.043 nan 8.210 nan 0.000 0.476 174 L N 7.863 129.245 121.223 0.264 0.000 2.275 174 L HA 0.453 4.792 4.340 -0.001 0.000 0.288 174 L C -0.500 176.460 176.870 0.150 0.000 1.046 174 L CA 0.173 55.173 54.840 0.266 0.000 0.805 174 L CB 1.030 43.258 42.059 0.282 0.000 1.193 174 L HN 0.547 nan 8.230 nan 0.000 0.426 175 N N 3.414 122.171 118.700 0.094 0.000 2.238 175 N HA 0.706 5.446 4.740 -0.001 0.000 0.302 175 N C -1.897 173.646 175.510 0.056 0.000 1.072 175 N CA -0.511 52.574 53.050 0.058 0.000 0.792 175 N CB 2.127 40.622 38.487 0.013 0.000 1.425 175 N HN 0.324 nan 8.380 nan 0.000 0.478 176 V N 2.509 122.456 119.914 0.055 0.000 2.525 176 V HA 0.496 4.615 4.120 -0.001 0.000 0.299 176 V C -0.767 175.349 176.094 0.036 0.000 1.034 176 V CA -0.773 61.559 62.300 0.053 0.000 0.863 176 V CB 1.613 33.473 31.823 0.061 0.000 0.999 176 V HN 0.476 nan 8.190 nan 0.000 0.423 177 V N 6.004 125.921 119.914 0.006 0.000 2.409 177 V HA 0.545 4.665 4.120 -0.001 0.000 0.291 177 V C -0.631 175.427 176.094 -0.059 0.000 1.020 177 V CA -0.594 61.697 62.300 -0.015 0.000 0.848 177 V CB 1.781 33.578 31.823 -0.043 0.000 0.990 177 V HN 0.668 nan 8.190 nan 0.000 0.430 178 L N 5.162 126.362 121.223 -0.038 0.000 2.333 178 L HA 0.974 5.314 4.340 -0.001 0.000 0.280 178 L C -0.158 176.587 176.870 -0.209 0.000 1.004 178 L CA -0.357 54.383 54.840 -0.168 0.000 0.820 178 L CB 1.278 43.266 42.059 -0.119 0.000 1.247 178 L HN 0.767 nan 8.230 nan 0.000 0.416 179 A N 4.561 127.098 122.820 -0.472 0.000 2.422 179 A HA 0.755 5.074 4.320 -0.001 0.000 0.302 179 A C -1.591 175.554 177.584 -0.731 0.000 1.041 179 A CA -0.339 51.418 52.037 -0.467 0.000 0.708 179 A CB 0.803 19.542 19.000 -0.435 0.000 1.257 179 A HN 0.565 nan 8.150 nan 0.000 0.414 180 F N 1.936 121.753 119.950 -0.223 0.000 2.311 180 F HA 0.329 4.856 4.527 -0.001 0.000 0.371 180 F C 1.198 176.924 175.800 -0.123 0.000 1.083 180 F CA 0.034 57.933 58.000 -0.169 0.000 1.113 180 F CB 1.167 40.160 39.000 -0.011 0.000 1.349 180 F HN 0.890 nan 8.300 nan 0.000 0.470 181 H N 0.037 119.158 119.070 0.085 0.000 2.357 181 H HA -0.155 4.401 4.556 -0.001 0.000 0.301 181 H C 2.207 177.577 175.328 0.070 0.000 1.082 181 H CA 1.531 57.609 56.048 0.050 0.000 1.342 181 H CB 0.216 29.982 29.762 0.007 0.000 1.389 181 H HN 0.560 nan 8.280 nan 0.000 0.511 182 S N 0.263 116.086 115.700 0.205 0.000 2.520 182 S HA -0.101 4.369 4.470 -0.001 0.000 0.249 182 S C 1.614 176.278 174.600 0.106 0.000 0.983 182 S CA 1.266 59.546 58.200 0.133 0.000 0.958 182 S CB -0.241 63.026 63.200 0.112 0.000 0.750 182 S HN 0.194 nan 8.310 nan 0.000 0.527 183 V N -0.713 119.277 119.914 0.127 0.000 3.497 183 V HA 0.510 4.630 4.120 -0.001 0.000 0.272 183 V C 1.391 177.539 176.094 0.090 0.000 1.474 183 V CA 0.073 62.428 62.300 0.093 0.000 1.025 183 V CB -0.152 31.718 31.823 0.079 0.000 0.820 183 V HN 0.621 nan 8.190 nan 0.000 0.437 184 G N 2.482 111.349 108.800 0.112 0.000 2.203 184 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.231 184 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.231 184 G C 0.157 175.086 174.900 0.049 0.000 1.058 184 G CA 0.339 45.488 45.100 0.082 0.000 0.781 184 G HN 0.790 nan 8.290 nan 0.000 0.496 185 T N -2.571 112.022 114.554 0.065 0.000 2.856 185 T HA 0.791 5.140 4.350 -0.001 0.000 0.283 185 T C -0.412 174.203 174.700 -0.143 0.000 1.008 185 T CA -0.741 61.339 62.100 -0.035 0.000 0.997 185 T CB 3.231 72.153 68.868 0.090 0.000 0.992 185 T HN 0.963 nan 8.240 nan 0.000 0.454 186 V N 2.695 122.392 119.914 -0.361 0.000 2.760 186 V HA 0.527 4.646 4.120 -0.001 0.000 0.309 186 V C -1.595 174.187 176.094 -0.519 0.000 1.077 186 V CA -1.015 61.098 62.300 -0.312 0.000 0.910 186 V CB 1.641 33.375 31.823 -0.150 0.000 1.008 186 V HN 0.951 nan 8.190 nan 0.000 0.424 187 Y N 1.425 121.728 120.300 0.005 0.000 2.391 187 Y HA 0.688 5.237 4.550 -0.001 0.000 0.341 187 Y C 0.295 176.199 175.900 0.008 0.000 0.965 187 Y CA -0.613 57.510 58.100 0.038 0.000 1.067 187 Y CB 2.388 40.883 38.460 0.058 0.000 1.199 187 Y HN 0.574 nan 8.280 nan 0.000 0.450 188 T N 4.802 119.448 114.554 0.154 0.000 2.879 188 T HA 0.657 5.007 4.350 -0.001 0.000 0.290 188 T C -1.991 172.768 174.700 0.100 0.000 0.993 188 T CA -0.507 61.648 62.100 0.092 0.000 0.975 188 T CB 0.489 69.384 68.868 0.045 0.000 0.981 188 T HN 0.530 nan 8.240 nan 0.000 0.439 189 L N 4.783 126.055 121.223 0.083 0.000 2.410 189 L HA 0.880 5.219 4.340 -0.001 0.000 0.270 189 L C -1.104 175.805 176.870 0.066 0.000 0.983 189 L CA -0.027 54.858 54.840 0.076 0.000 0.822 189 L CB 2.235 44.338 42.059 0.073 0.000 1.285 189 L HN 0.718 nan 8.230 nan 0.000 0.409 190 S N 4.241 119.979 115.700 0.064 0.000 2.540 190 S HA 0.681 5.150 4.470 -0.001 0.000 0.275 190 S C -1.158 173.486 174.600 0.074 0.000 1.123 190 S CA -0.897 57.345 58.200 0.070 0.000 0.907 190 S CB 1.720 64.952 63.200 0.054 0.000 1.081 190 S HN 0.787 nan 8.310 nan 0.000 0.476 191 N N 0.956 119.714 118.700 0.097 0.000 2.610 191 N HA 0.463 5.202 4.740 -0.001 0.000 0.264 191 N C -1.527 174.055 175.510 0.120 0.000 1.348 191 N CA -0.652 52.455 53.050 0.094 0.000 0.819 191 N CB 1.711 40.254 38.487 0.093 0.000 1.521 191 N HN 0.649 nan 8.380 nan 0.000 0.497 192 I N 1.841 122.473 120.570 0.104 0.000 2.441 192 I HA 0.234 4.404 4.170 -0.001 0.000 0.287 192 I C -0.378 175.822 176.117 0.138 0.000 1.049 192 I CA -0.398 60.973 61.300 0.119 0.000 1.381 192 I CB 1.258 39.306 38.000 0.081 0.000 1.409 192 I HN 0.121 nan 8.210 nan 0.000 0.523 193 V N 5.389 125.411 119.914 0.180 0.000 2.623 193 V HA 0.174 4.293 4.120 -0.001 0.000 0.304 193 V C -0.513 175.662 176.094 0.135 0.000 1.054 193 V CA -0.648 61.733 62.300 0.135 0.000 0.882 193 V CB 2.057 33.934 31.823 0.091 0.000 1.002 193 V HN 0.619 nan 8.190 nan 0.000 0.424 194 D N 4.465 124.916 120.400 0.085 0.000 2.564 194 D HA 0.268 4.908 4.640 -0.001 0.000 0.226 194 D C 1.334 177.654 176.300 0.034 0.000 1.149 194 D CA -0.073 53.973 54.000 0.078 0.000 0.994 194 D CB 0.640 41.459 40.800 0.030 0.000 1.029 194 D HN 0.484 nan 8.370 nan 0.000 0.517 195 L N 1.950 123.196 121.223 0.039 0.000 2.054 195 L HA -0.357 3.983 4.340 -0.001 0.000 0.220 195 L C 2.725 179.596 176.870 0.002 0.000 1.081 195 L CA 2.383 57.248 54.840 0.043 0.000 0.780 195 L CB -0.623 41.456 42.059 0.032 0.000 0.893 195 L HN 0.396 nan 8.230 nan 0.000 0.438 196 K N -0.228 120.055 120.400 -0.196 0.000 2.097 196 K HA -0.237 4.082 4.320 -0.001 0.000 0.206 196 K C 1.853 178.140 176.600 -0.521 0.000 1.049 196 K CA 1.723 57.594 56.287 -0.693 0.000 0.933 196 K CB -0.805 31.291 32.500 -0.673 0.000 0.717 196 K HN 0.564 nan 8.250 nan 0.000 0.442 197 Q N -0.440 119.211 119.800 -0.247 0.000 2.311 197 Q HA -0.105 4.235 4.340 -0.001 0.000 0.203 197 Q C 1.098 177.038 176.000 -0.100 0.000 0.954 197 Q CA 1.037 56.743 55.803 -0.160 0.000 0.885 197 Q CB 0.309 28.991 28.738 -0.094 0.000 0.963 197 Q HN 0.615 nan 8.270 nan 0.000 0.471 198 E N -0.715 119.446 120.200 -0.066 0.000 2.474 198 E HA 0.022 4.371 4.350 -0.001 0.000 0.194 198 E C -0.404 176.039 176.600 -0.262 0.000 1.041 198 E CA 0.277 56.602 56.400 -0.125 0.000 0.874 198 E CB 0.490 30.123 29.700 -0.111 0.000 0.914 198 E HN 0.276 nan 8.360 nan 0.000 0.498 199 F N 0.863 120.821 119.950 0.013 0.000 2.576 199 F HA 0.210 4.736 4.527 -0.001 0.000 0.365 199 F C -1.728 174.211 175.800 0.231 0.000 1.506 199 F CA -1.399 56.686 58.000 0.140 0.000 1.113 199 F CB 1.499 40.628 39.000 0.215 0.000 1.293 199 F HN -0.126 nan 8.300 nan 0.000 0.540 200 P HA -0.060 nan 4.420 nan 0.000 0.239 200 P C 0.330 177.870 177.300 0.399 0.000 1.184 200 P CA 1.114 64.373 63.100 0.265 0.000 0.760 200 P CB 0.383 32.131 31.700 0.080 0.000 0.884 201 N N -0.428 118.486 118.700 0.357 0.000 2.282 201 N HA 0.084 4.823 4.740 -0.001 0.000 0.185 201 N C 0.762 176.438 175.510 0.276 0.000 1.099 201 N CA 0.484 53.700 53.050 0.275 0.000 0.878 201 N CB 0.634 39.236 38.487 0.192 0.000 0.993 201 N HN 0.185 nan 8.380 nan 0.000 0.481 202 S N 0.263 116.178 115.700 0.358 0.000 2.668 202 S HA 0.386 4.855 4.470 -0.001 0.000 0.277 202 S C 0.393 175.074 174.600 0.134 0.000 1.170 202 S CA -0.617 57.729 58.200 0.243 0.000 0.994 202 S CB 1.166 64.514 63.200 0.248 0.000 1.051 202 S HN -0.043 nan 8.310 nan 0.000 0.484 203 E N 0.710 120.752 120.200 -0.263 0.000 2.418 203 E HA 0.014 4.363 4.350 -0.001 0.000 0.197 203 E C -0.755 175.439 176.600 -0.676 0.000 1.026 203 E CA 0.675 56.485 56.400 -0.982 0.000 0.862 203 E CB 0.121 29.154 29.700 -1.112 0.000 0.799 203 E HN 0.762 nan 8.360 nan 0.000 0.518 204 W N 0.600 121.786 121.300 -0.189 0.000 2.627 204 W HA 0.442 5.101 4.660 -0.001 0.000 0.339 204 W C -0.411 176.050 176.519 -0.098 0.000 1.058 204 W CA -0.890 56.382 57.345 -0.123 0.000 1.223 204 W CB 1.308 30.712 29.460 -0.093 0.000 1.389 204 W HN -0.311 nan 8.180 nan 0.000 0.541 205 V N -0.004 119.966 119.914 0.094 0.000 3.087 205 V HA 0.565 4.684 4.120 -0.001 0.000 0.306 205 V C -0.880 175.205 176.094 -0.015 0.000 1.187 205 V CA -1.210 61.075 62.300 -0.025 0.000 0.999 205 V CB 1.842 33.490 31.823 -0.293 0.000 1.049 205 V HN 0.576 nan 8.190 nan 0.000 0.431 206 N N 1.266 119.954 118.700 -0.020 0.000 2.498 206 N HA 0.652 5.391 4.740 -0.001 0.000 0.287 206 N C -0.877 174.513 175.510 -0.200 0.000 1.097 206 N CA -0.165 52.855 53.050 -0.051 0.000 0.973 206 N CB 2.056 40.542 38.487 -0.002 0.000 1.153 206 N HN 0.680 nan 8.380 nan 0.000 0.472 207 V N 0.674 120.441 119.914 -0.245 0.000 2.513 207 V HA 0.852 4.971 4.120 -0.001 0.000 0.299 207 V C 0.625 176.478 176.094 -0.401 0.000 1.035 207 V CA -0.441 61.606 62.300 -0.423 0.000 0.889 207 V CB 1.509 33.105 31.823 -0.379 0.000 0.988 207 V HN 0.844 nan 8.190 nan 0.000 0.440 208 G N 3.361 111.587 108.800 -0.957 0.000 2.559 208 G HA2 0.635 4.594 3.960 -0.001 0.000 0.291 208 G HA3 0.635 4.594 3.960 -0.001 0.000 0.291 208 G C -1.962 172.353 174.900 -0.975 0.000 1.424 208 G CA -0.751 43.873 45.100 -0.793 0.000 0.786 208 G HN 0.577 nan 8.290 nan 0.000 0.485 209 L N 0.336 121.209 121.223 -0.584 0.000 2.330 209 L HA 0.861 5.200 4.340 -0.001 0.000 0.271 209 L C 0.296 177.153 176.870 -0.022 0.000 1.013 209 L CA -0.914 53.678 54.840 -0.413 0.000 0.816 209 L CB 2.113 43.733 42.059 -0.730 0.000 1.287 209 L HN 0.634 nan 8.230 nan 0.000 0.435 210 S N 0.805 116.502 115.700 -0.004 0.000 2.550 210 S HA 0.914 5.383 4.470 -0.001 0.000 0.270 210 S C -1.597 172.929 174.600 -0.124 0.000 1.145 210 S CA -0.101 58.077 58.200 -0.035 0.000 0.852 210 S CB 1.973 65.128 63.200 -0.074 0.000 1.119 210 S HN 0.880 nan 8.310 nan 0.000 0.465 211 A N 1.537 124.274 122.820 -0.137 0.000 2.609 211 A HA 0.970 5.289 4.320 -0.001 0.000 0.291 211 A C -0.596 176.939 177.584 -0.081 0.000 1.096 211 A CA -0.287 51.610 52.037 -0.234 0.000 0.684 211 A CB 1.402 20.180 19.000 -0.369 0.000 1.282 211 A HN 1.738 nan 8.150 nan 0.000 0.412 212 T N -1.614 112.918 114.554 -0.037 0.000 2.942 212 T HA 0.733 5.082 4.350 -0.001 0.000 0.327 212 T C -0.362 174.465 174.700 0.213 0.000 1.360 212 T CA 0.025 62.183 62.100 0.096 0.000 1.055 212 T CB 1.125 70.022 68.868 0.048 0.000 1.261 212 T HN 1.703 nan 8.240 nan 0.000 0.485 213 T N -0.398 114.264 114.554 0.181 0.000 2.952 213 T HA 0.785 5.134 4.350 -0.001 0.000 0.286 213 T C 1.089 175.857 174.700 0.115 0.000 1.024 213 T CA -0.366 61.827 62.100 0.155 0.000 1.029 213 T CB 1.010 69.957 68.868 0.131 0.000 1.094 213 T HN 1.208 nan 8.240 nan 0.000 0.515 214 G N -0.375 108.449 108.800 0.040 0.000 2.945 214 G HA2 0.092 4.051 3.960 -0.001 0.000 0.248 214 G HA3 0.092 4.051 3.960 -0.001 0.000 0.248 214 G C -0.233 174.779 174.900 0.186 0.000 1.250 214 G CA -0.154 44.923 45.100 -0.038 0.000 0.886 214 G HN 0.737 nan 8.290 nan 0.000 0.609 215 Y N -0.812 119.427 120.300 -0.101 0.000 2.457 215 Y HA 0.262 4.811 4.550 -0.001 0.000 0.263 215 Y C 1.425 177.193 175.900 -0.220 0.000 1.164 215 Y CA 0.039 58.115 58.100 -0.041 0.000 1.274 215 Y CB 0.175 38.603 38.460 -0.052 0.000 1.097 215 Y HN 0.479 nan 8.280 nan 0.000 0.523 216 Q N 0.204 119.844 119.800 -0.266 0.000 2.397 216 Q HA 0.509 4.848 4.340 -0.001 0.000 0.275 216 Q C -0.288 175.196 176.000 -0.860 0.000 1.090 216 Q CA -0.740 54.695 55.803 -0.614 0.000 0.809 216 Q CB 1.603 30.125 28.738 -0.359 0.000 1.362 216 Q HN 0.103 nan 8.270 nan 0.000 0.431 217 K N 2.260 121.894 120.400 -1.277 0.000 2.473 217 K HA -0.087 4.232 4.320 -0.001 0.000 0.277 217 K C 0.144 176.462 176.600 -0.469 0.000 1.052 217 K CA 0.904 56.586 56.287 -1.008 0.000 1.114 217 K CB -0.697 31.307 32.500 -0.826 0.000 0.869 217 K HN 0.863 nan 8.250 nan 0.000 0.481 218 N N -1.522 117.015 118.700 -0.272 0.000 2.984 218 N HA -0.141 4.598 4.740 -0.001 0.000 0.227 218 N C 0.246 175.601 175.510 -0.257 0.000 0.903 218 N CA 1.438 54.249 53.050 -0.397 0.000 0.995 218 N CB -1.629 36.456 38.487 -0.670 0.000 1.065 218 N HN 1.291 nan 8.380 nan 0.000 0.585 219 A N 0.386 123.091 122.820 -0.191 0.000 3.126 219 A HA 0.551 4.871 4.320 -0.001 0.000 0.268 219 A C 0.646 178.197 177.584 -0.055 0.000 1.605 219 A CA 0.189 52.132 52.037 -0.157 0.000 1.305 219 A CB -0.370 18.475 19.000 -0.258 0.000 1.160 219 A HN 0.405 nan 8.150 nan 0.000 0.609 220 V N -1.693 118.236 119.914 0.025 0.000 3.167 220 V HA 0.972 5.092 4.120 -0.001 0.000 0.310 220 V C -0.840 175.288 176.094 0.057 0.000 1.207 220 V CA -0.796 61.543 62.300 0.064 0.000 1.059 220 V CB 1.866 33.757 31.823 0.112 0.000 1.079 220 V HN 0.764 nan 8.190 nan 0.000 0.446 221 E N -0.353 119.815 120.200 -0.054 0.000 2.416 221 E HA 0.500 4.850 4.350 -0.001 0.000 0.280 221 E C -1.180 175.193 176.600 -0.378 0.000 1.055 221 E CA -0.622 55.690 56.400 -0.147 0.000 0.825 221 E CB 1.769 31.402 29.700 -0.112 0.000 1.312 221 E HN 0.991 nan 8.360 nan 0.000 0.452 222 T N -0.981 113.406 114.554 -0.280 0.000 2.909 222 T HA 0.419 4.768 4.350 -0.001 0.000 0.289 222 T C -0.510 173.994 174.700 -0.327 0.000 1.005 222 T CA -0.468 61.485 62.100 -0.244 0.000 1.084 222 T CB 0.431 69.260 68.868 -0.065 0.000 0.975 222 T HN 0.549 nan 8.240 nan 0.000 0.509 223 H N 0.763 119.852 119.070 0.033 0.000 2.854 223 H HA 0.386 4.941 4.556 -0.001 0.000 0.275 223 H C -0.617 174.718 175.328 0.012 0.000 1.198 223 H CA -0.655 55.400 56.048 0.012 0.000 1.489 223 H CB 0.808 30.554 29.762 -0.027 0.000 1.519 223 H HN 0.660 nan 8.280 nan 0.000 0.503 224 E N 3.011 123.313 120.200 0.169 0.000 2.171 224 E HA 0.331 4.680 4.350 -0.001 0.000 0.271 224 E C -0.469 176.240 176.600 0.181 0.000 0.916 224 E CA -0.895 55.583 56.400 0.130 0.000 0.774 224 E CB 2.116 31.891 29.700 0.125 0.000 1.128 224 E HN 0.346 nan 8.360 nan 0.000 0.403 225 I N 4.312 124.956 120.570 0.122 0.000 2.354 225 I HA 0.202 4.371 4.170 -0.001 0.000 0.292 225 I C 0.937 177.262 176.117 0.348 0.000 0.989 225 I CA -0.080 61.352 61.300 0.220 0.000 1.188 225 I CB 1.180 39.223 38.000 0.072 0.000 1.342 225 I HN 0.694 nan 8.210 nan 0.000 0.457 226 I N 3.330 124.135 120.570 0.391 0.000 2.731 226 I HA -0.032 4.137 4.170 -0.001 0.000 0.260 226 I C 0.871 177.240 176.117 0.419 0.000 1.138 226 I CA 0.659 62.182 61.300 0.371 0.000 1.461 226 I CB 0.214 38.361 38.000 0.245 0.000 1.128 226 I HN 0.696 nan 8.210 nan 0.000 0.438 227 S N -1.259 114.710 115.700 0.449 0.000 2.638 227 S HA 0.539 5.008 4.470 -0.001 0.000 0.274 227 S C -1.907 173.079 174.600 0.643 0.000 1.157 227 S CA -0.608 57.817 58.200 0.375 0.000 0.826 227 S CB 2.621 65.970 63.200 0.248 0.000 1.139 227 S HN 0.241 nan 8.310 nan 0.000 0.474 228 W N 2.076 123.596 121.300 0.367 0.000 3.662 228 W HA 0.520 5.180 4.660 -0.001 0.000 0.308 228 W C -1.382 175.399 176.519 0.437 0.000 1.128 228 W CA -0.332 57.328 57.345 0.524 0.000 1.305 228 W CB 0.784 30.668 29.460 0.707 0.000 1.097 228 W HN 1.118 nan 8.180 nan 0.000 0.393 229 S N 4.311 120.107 115.700 0.160 0.000 2.578 229 S HA 0.902 5.371 4.470 -0.001 0.000 0.301 229 S C -1.213 173.101 174.600 -0.478 0.000 1.091 229 S CA -0.572 57.447 58.200 -0.302 0.000 1.032 229 S CB 2.787 65.888 63.200 -0.166 0.000 1.064 229 S HN 0.628 nan 8.310 nan 0.000 0.508 230 F N 0.451 119.698 119.950 -1.171 0.000 2.643 230 F HA 0.741 5.267 4.527 -0.001 0.000 0.314 230 F C -0.927 174.481 175.800 -0.654 0.000 1.096 230 F CA -0.063 57.380 58.000 -0.929 0.000 0.953 230 F CB 2.224 40.330 39.000 -1.490 0.000 1.345 230 F HN 0.900 nan 8.300 nan 0.000 0.468 231 T N 2.610 116.443 114.554 -1.203 0.000 4.266 231 T HA 0.418 4.767 4.350 -0.001 0.000 0.368 231 T C -1.476 172.823 174.700 -0.667 0.000 0.992 231 T CA -0.151 61.544 62.100 -0.676 0.000 1.044 231 T CB -0.060 68.584 68.868 -0.373 0.000 1.150 231 T HN 1.089 nan 8.240 nan 0.000 0.470 232 S N 3.164 118.657 115.700 -0.344 0.000 2.687 232 S HA 0.841 5.311 4.470 -0.001 0.000 0.283 232 S C -0.088 174.489 174.600 -0.038 0.000 1.170 232 S CA -0.502 57.654 58.200 -0.074 0.000 1.008 232 S CB 1.852 65.147 63.200 0.159 0.000 1.026 232 S HN 1.208 nan 8.310 nan 0.000 0.541 233 S N 1.528 117.226 115.700 -0.004 0.000 2.673 233 S HA 0.411 4.881 4.470 -0.001 0.000 0.256 233 S C -1.502 173.097 174.600 -0.002 0.000 1.141 233 S CA -0.714 57.474 58.200 -0.021 0.000 1.109 233 S CB 0.243 63.411 63.200 -0.053 0.000 1.101 233 S HN 0.824 nan 8.310 nan 0.000 0.471 234 L N 4.812 126.034 121.223 -0.001 0.000 2.264 234 L HA 0.737 5.076 4.340 -0.001 0.000 0.287 234 L C 0.328 177.193 176.870 -0.008 0.000 1.039 234 L CA 0.389 55.228 54.840 -0.001 0.000 0.829 234 L CB 0.765 42.810 42.059 -0.022 0.000 1.211 234 L HN 0.821 nan 8.230 nan 0.000 0.427 235 Q N 3.090 122.886 119.800 -0.006 0.000 2.382 235 Q HA 0.775 5.114 4.340 -0.001 0.000 0.229 235 Q C 0.453 176.453 176.000 -0.001 0.000 1.006 235 Q CA 0.666 56.464 55.803 -0.008 0.000 0.916 235 Q CB 0.233 28.963 28.738 -0.013 0.000 1.235 235 Q HN 1.633 nan 8.270 nan 0.000 0.512 236 E N 0.000 120.199 120.200 -0.001 0.000 2.725 236 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 236 E CA 0.000 56.402 56.400 0.004 0.000 0.976 236 E CB 0.000 nan 29.700 nan 0.000 0.812 236 E HN 0.000 nan 8.360 nan 0.000 0.440