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 1nq6_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGALGDAAAA KGRYFGAAVA ANHLGEAAYA STLDAQFGSV TPENEMKWDA DATA SEQUENCE VESSRNSFSF SAADRIVSHA QSKGMKVRGH TLVWHSQLPG WVSPLAATDL DATA SEQUENCE RSAMNNHITQ VMTHYKGKIH SWDVVNEAFQ DGGSGARRSS PFQDKLGNGF DATA SEQUENCE IEEAFRTART VDADAKLcYN DYNTDGQNAK SNAVYEMVKD FKQRGVPIDc DATA SEQUENCE VGFQSHFNSN SPVPSDFQAN LQRFADLGVD VQITELDIEG SGSAQAANYT DATA SEQUENCE KVVNAcLAVT RcTGITVWGV TDKYSWRSGG TPLLFDGDYN KKPAYDAVLA DATA SEQUENCE AL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.614 177.584 0.051 0.000 1.274 1 A CA 0.000 52.062 52.037 0.042 0.000 0.836 1 A CB 0.000 19.025 19.000 0.041 0.000 0.831 2 G N -0.585 108.230 108.800 0.024 0.000 2.758 2 G HA2 0.381 4.225 3.960 -0.192 0.000 0.686 2 G HA3 0.381 4.225 3.960 -0.192 0.000 0.686 2 G C 0.948 175.835 174.900 -0.023 0.000 1.389 2 G CA 0.589 45.688 45.100 -0.002 0.000 0.845 2 G HN 2.374 nan 8.290 nan 0.000 0.572 3 A N 0.133 122.925 122.820 -0.047 0.000 1.858 3 A HA 0.146 4.351 4.320 -0.192 0.000 0.216 3 A C 2.682 180.205 177.584 -0.100 0.000 1.190 3 A CA 2.232 54.244 52.037 -0.042 0.000 0.617 3 A CB -0.407 18.601 19.000 0.014 0.000 0.827 3 A HN 1.155 nan 8.150 nan 0.000 0.443 4 L N -0.796 120.311 121.223 -0.194 0.000 2.093 4 L HA -0.074 4.150 4.340 -0.192 0.000 0.208 4 L C 2.836 179.643 176.870 -0.104 0.000 1.085 4 L CA 0.997 55.636 54.840 -0.336 0.000 0.755 4 L CB -0.852 40.785 42.059 -0.702 0.000 0.904 4 L HN 0.501 nan 8.230 nan 0.000 0.435 5 G N -0.354 108.459 108.800 0.021 0.000 2.418 5 G HA2 -0.241 3.603 3.960 -0.192 0.000 0.217 5 G HA3 -0.241 3.603 3.960 -0.192 0.000 0.217 5 G C 1.143 176.101 174.900 0.096 0.000 1.158 5 G CA 0.789 45.981 45.100 0.153 0.000 0.771 5 G HN 0.271 nan 8.290 nan 0.000 0.545 6 D N 0.771 121.194 120.400 0.039 0.000 2.149 6 D HA 0.058 4.583 4.640 -0.192 0.000 0.201 6 D C 2.808 179.117 176.300 0.016 0.000 0.972 6 D CA 1.017 55.034 54.000 0.028 0.000 0.835 6 D CB -0.354 40.453 40.800 0.011 0.000 0.966 6 D HN 0.277 nan 8.370 nan 0.000 0.476 7 A N 1.032 123.844 122.820 -0.012 0.000 1.902 7 A HA -0.066 4.139 4.320 -0.192 0.000 0.217 7 A C 2.294 179.883 177.584 0.008 0.000 1.181 7 A CA 2.188 54.210 52.037 -0.026 0.000 0.623 7 A CB -0.693 18.256 19.000 -0.085 0.000 0.818 7 A HN 0.230 nan 8.150 nan 0.000 0.443 8 A N -0.221 122.627 122.820 0.047 0.000 1.898 8 A HA 0.202 4.407 4.320 -0.192 0.000 0.216 8 A C 2.471 180.099 177.584 0.074 0.000 1.181 8 A CA 1.921 54.014 52.037 0.093 0.000 0.620 8 A CB -0.962 18.158 19.000 0.199 0.000 0.819 8 A HN 1.079 nan 8.150 nan 0.000 0.442 9 A N -0.186 122.681 122.820 0.078 0.000 2.019 9 A HA 0.197 4.401 4.320 -0.192 0.000 0.219 9 A C 2.364 179.977 177.584 0.048 0.000 1.164 9 A CA 1.761 53.840 52.037 0.071 0.000 0.644 9 A CB -0.803 18.240 19.000 0.071 0.000 0.805 9 A HN 1.049 nan 8.150 nan 0.000 0.449 10 A N -0.554 122.287 122.820 0.035 0.000 2.070 10 A HA -0.067 4.138 4.320 -0.192 0.000 0.220 10 A C 1.743 179.341 177.584 0.024 0.000 1.159 10 A CA 1.468 53.520 52.037 0.024 0.000 0.656 10 A CB -0.200 18.809 19.000 0.014 0.000 0.800 10 A HN 0.480 nan 8.150 nan 0.000 0.453 11 K N -1.463 118.953 120.400 0.028 0.000 2.537 11 K HA 0.331 4.535 4.320 -0.192 0.000 0.206 11 K C 0.621 177.239 176.600 0.029 0.000 1.041 11 K CA 0.307 56.609 56.287 0.024 0.000 1.090 11 K CB 0.309 32.821 32.500 0.019 0.000 0.833 11 K HN 0.532 nan 8.250 nan 0.000 0.493 12 G N 2.049 110.873 108.800 0.040 0.000 2.137 12 G HA2 -0.287 3.558 3.960 -0.192 0.000 0.237 12 G HA3 -0.287 3.558 3.960 -0.192 0.000 0.237 12 G C -0.144 174.790 174.900 0.056 0.000 1.002 12 G CA 0.046 45.176 45.100 0.051 0.000 0.702 12 G HN 0.298 nan 8.290 nan 0.000 0.515 13 R N -1.191 119.335 120.500 0.044 0.000 2.919 13 R HA 0.708 4.932 4.340 -0.192 0.000 0.260 13 R C -0.093 176.241 176.300 0.058 0.000 1.067 13 R CA -0.907 55.191 56.100 -0.004 0.000 1.003 13 R CB 1.059 31.321 30.300 -0.063 0.000 1.192 13 R HN 0.435 nan 8.270 nan 0.000 0.488 14 Y N -1.266 119.054 120.300 0.033 0.000 2.528 14 Y HA 0.675 5.132 4.550 -0.154 0.000 0.335 14 Y C -1.091 174.880 175.900 0.118 0.000 1.093 14 Y CA -1.500 56.626 58.100 0.043 0.000 1.134 14 Y CB 1.023 39.440 38.460 -0.071 0.000 1.253 14 Y HN 0.445 nan 8.280 nan 0.000 0.478 15 F N 1.561 121.682 119.950 0.285 0.000 2.499 15 F HA 0.748 5.160 4.527 -0.192 0.000 0.333 15 F C 0.046 176.120 175.800 0.457 0.000 1.138 15 F CA -0.600 57.577 58.000 0.295 0.000 0.945 15 F CB 1.477 40.589 39.000 0.187 0.000 1.181 15 F HN 0.951 nan 8.300 nan 0.000 0.435 16 G N 2.436 111.487 108.800 0.420 0.000 2.788 16 G HA2 0.824 4.669 3.960 -0.192 0.000 0.293 16 G HA3 0.824 4.669 3.960 -0.192 0.000 0.293 16 G C -1.939 172.958 174.900 -0.005 0.000 1.305 16 G CA -0.789 44.486 45.100 0.291 0.000 1.005 16 G HN 0.883 nan 8.290 nan 0.000 0.496 17 A N -1.027 121.569 122.820 -0.373 0.000 2.475 17 A HA 0.847 5.052 4.320 -0.192 0.000 0.301 17 A C 0.086 177.448 177.584 -0.371 0.000 1.059 17 A CA -0.012 51.678 52.037 -0.579 0.000 0.710 17 A CB 1.351 19.547 19.000 -1.341 0.000 1.288 17 A HN 2.082 nan 8.150 nan 0.000 0.408 18 A N 0.852 123.440 122.820 -0.387 0.000 2.488 18 A HA 0.533 4.738 4.320 -0.192 0.000 0.249 18 A C -0.139 177.208 177.584 -0.396 0.000 1.083 18 A CA 0.136 51.813 52.037 -0.601 0.000 0.768 18 A CB -0.143 18.020 19.000 -1.395 0.000 1.017 18 A HN 1.334 nan 8.150 nan 0.000 0.496 19 V N 1.693 121.440 119.914 -0.278 0.000 2.604 19 V HA 0.663 4.668 4.120 -0.192 0.000 0.305 19 V C 0.362 176.417 176.094 -0.065 0.000 1.043 19 V CA -0.215 62.044 62.300 -0.067 0.000 0.888 19 V CB 1.797 33.595 31.823 -0.041 0.000 0.995 19 V HN 1.215 nan 8.190 nan 0.000 0.429 20 A N 2.906 125.737 122.820 0.019 0.000 2.288 20 A HA 0.774 4.978 4.320 -0.192 0.000 0.320 20 A C 1.076 178.552 177.584 -0.180 0.000 1.217 20 A CA 0.155 52.121 52.037 -0.118 0.000 0.840 20 A CB 1.411 20.315 19.000 -0.161 0.000 1.179 20 A HN 1.307 nan 8.150 nan 0.000 0.504 21 A N 2.642 125.368 122.820 -0.158 0.000 1.940 21 A HA -0.183 4.021 4.320 -0.192 0.000 0.219 21 A C 1.778 179.224 177.584 -0.231 0.000 1.176 21 A CA 1.848 53.800 52.037 -0.142 0.000 0.631 21 A CB -0.598 18.354 19.000 -0.080 0.000 0.814 21 A HN 0.997 nan 8.150 nan 0.000 0.446 22 N N -1.128 117.356 118.700 -0.360 0.000 2.571 22 N HA -0.151 4.473 4.740 -0.192 0.000 0.189 22 N C 0.647 175.778 175.510 -0.632 0.000 1.154 22 N CA 1.148 53.921 53.050 -0.462 0.000 0.907 22 N CB -0.507 37.682 38.487 -0.496 0.000 0.977 22 N HN 0.642 nan 8.380 nan 0.000 0.449 23 H N -0.211 118.582 119.070 -0.463 0.000 2.755 23 H HA 0.285 4.725 4.556 -0.194 0.000 0.273 23 H C 1.855 176.875 175.328 -0.512 0.000 1.055 23 H CA -0.420 55.233 56.048 -0.658 0.000 1.191 23 H CB 0.598 29.591 29.762 -1.281 0.000 1.536 23 H HN 0.121 nan 8.280 nan 0.000 0.529 24 L N 0.212 121.312 121.223 -0.206 0.000 2.191 24 L HA -0.061 4.164 4.340 -0.192 0.000 0.212 24 L C 2.270 179.128 176.870 -0.020 0.000 1.103 24 L CA 1.295 56.101 54.840 -0.057 0.000 0.769 24 L CB -0.190 41.800 42.059 -0.115 0.000 0.908 24 L HN 0.277 nan 8.230 nan 0.000 0.438 25 G N -0.823 107.957 108.800 -0.034 0.000 2.920 25 G HA2 -0.050 3.795 3.960 -0.192 0.000 0.208 25 G HA3 -0.050 3.795 3.960 -0.192 0.000 0.208 25 G C 0.310 175.221 174.900 0.018 0.000 1.159 25 G CA -0.255 44.843 45.100 -0.003 0.000 0.784 25 G HN 0.339 nan 8.290 nan 0.000 0.535 26 E N 0.467 120.688 120.200 0.035 0.000 2.152 26 E HA 0.460 4.694 4.350 -0.192 0.000 0.285 26 E C 1.289 177.911 176.600 0.036 0.000 1.043 26 E CA -0.218 56.217 56.400 0.058 0.000 0.839 26 E CB 1.549 31.316 29.700 0.113 0.000 1.069 26 E HN 0.091 nan 8.360 nan 0.000 0.399 27 A N 3.913 126.733 122.820 -0.001 0.000 1.917 27 A HA -0.279 3.925 4.320 -0.192 0.000 0.219 27 A C 2.130 179.642 177.584 -0.120 0.000 1.182 27 A CA 2.230 54.246 52.037 -0.036 0.000 0.633 27 A CB -0.495 18.488 19.000 -0.029 0.000 0.819 27 A HN 0.690 nan 8.150 nan 0.000 0.448 28 A N -2.237 120.452 122.820 -0.218 0.000 1.970 28 A HA 0.046 4.250 4.320 -0.192 0.000 0.216 28 A C 2.093 179.167 177.584 -0.851 0.000 1.170 28 A CA 1.405 53.141 52.037 -0.503 0.000 0.645 28 A CB -0.652 18.015 19.000 -0.554 0.000 0.816 28 A HN 0.701 nan 8.150 nan 0.000 0.447 29 Y N 0.649 120.504 120.300 -0.741 0.000 2.133 29 Y HA -0.066 4.365 4.550 -0.197 0.000 0.287 29 Y C 2.641 178.403 175.900 -0.229 0.000 1.134 29 Y CA 1.474 59.308 58.100 -0.443 0.000 1.133 29 Y CB -0.452 37.998 38.460 -0.016 0.000 0.987 29 Y HN 0.291 nan 8.280 nan 0.000 0.502 30 A N -0.978 121.856 122.820 0.024 0.000 1.902 30 A HA -0.199 4.006 4.320 -0.192 0.000 0.217 30 A C 2.474 180.017 177.584 -0.068 0.000 1.181 30 A CA 1.919 53.953 52.037 -0.006 0.000 0.623 30 A CB -1.412 17.617 19.000 0.048 0.000 0.818 30 A HN 0.523 nan 8.150 nan 0.000 0.443 31 S N -0.940 114.683 115.700 -0.127 0.000 2.368 31 S HA -0.151 4.204 4.470 -0.192 0.000 0.225 31 S C 2.069 176.560 174.600 -0.182 0.000 1.030 31 S CA 2.297 60.419 58.200 -0.131 0.000 0.999 31 S CB -0.623 62.489 63.200 -0.148 0.000 0.844 31 S HN 0.609 nan 8.310 nan 0.000 0.459 32 T N 2.867 117.237 114.554 -0.306 0.000 2.737 32 T HA -0.048 4.186 4.350 -0.192 0.000 0.265 32 T C 1.717 176.282 174.700 -0.225 0.000 1.038 32 T CA 1.385 63.257 62.100 -0.380 0.000 1.144 32 T CB -0.634 67.924 68.868 -0.516 0.000 0.866 32 T HN 0.338 nan 8.240 nan 0.000 0.434 33 L N 1.936 123.058 121.223 -0.168 0.000 1.990 33 L HA -0.171 4.054 4.340 -0.192 0.000 0.213 33 L C 1.755 178.708 176.870 0.138 0.000 1.072 33 L CA 2.031 56.901 54.840 0.049 0.000 0.755 33 L CB -0.797 41.196 42.059 -0.111 0.000 0.889 33 L HN 0.110 nan 8.230 nan 0.000 0.432 34 D N -0.416 120.024 120.400 0.067 0.000 2.183 34 D HA -0.041 4.483 4.640 -0.192 0.000 0.203 34 D C 2.137 178.448 176.300 0.018 0.000 0.969 34 D CA 1.312 55.359 54.000 0.077 0.000 0.842 34 D CB -0.171 40.673 40.800 0.074 0.000 0.957 34 D HN 0.524 nan 8.370 nan 0.000 0.484 35 A N 0.169 122.968 122.820 -0.036 0.000 2.066 35 A HA -0.101 4.103 4.320 -0.192 0.000 0.218 35 A C 1.945 179.482 177.584 -0.079 0.000 1.157 35 A CA 1.090 53.091 52.037 -0.060 0.000 0.670 35 A CB 0.076 19.020 19.000 -0.093 0.000 0.804 35 A HN 0.041 nan 8.150 nan 0.000 0.453 36 Q N -2.063 117.660 119.800 -0.129 0.000 2.477 36 Q HA 0.306 4.530 4.340 -0.192 0.000 0.252 36 Q C -0.615 175.153 176.000 -0.386 0.000 0.869 36 Q CA 0.386 55.995 55.803 -0.323 0.000 0.969 36 Q CB 0.362 28.739 28.738 -0.603 0.000 1.144 36 Q HN 0.561 nan 8.270 nan 0.000 0.577 37 F N -0.403 119.604 119.950 0.096 0.000 2.492 37 F HA 0.578 4.990 4.527 -0.191 0.000 0.327 37 F C 1.260 177.126 175.800 0.110 0.000 1.079 37 F CA -0.645 57.442 58.000 0.145 0.000 0.967 37 F CB 1.825 40.912 39.000 0.145 0.000 1.169 37 F HN -0.043 nan 8.300 nan 0.000 0.472 38 G N -0.052 108.953 108.800 0.341 0.000 3.324 38 G HA2 0.311 4.155 3.960 -0.192 0.000 0.251 38 G HA3 0.311 4.155 3.960 -0.192 0.000 0.251 38 G C -0.288 174.685 174.900 0.121 0.000 1.072 38 G CA 0.083 45.300 45.100 0.195 0.000 0.787 38 G HN 0.540 nan 8.290 nan 0.000 0.537 39 S N -0.660 115.124 115.700 0.139 0.000 2.550 39 S HA 0.627 4.982 4.470 -0.192 0.000 0.270 39 S C -1.138 173.441 174.600 -0.034 0.000 1.145 39 S CA -0.303 57.872 58.200 -0.041 0.000 0.852 39 S CB 1.730 64.796 63.200 -0.224 0.000 1.119 39 S HN 0.824 nan 8.310 nan 0.000 0.465 40 V N 0.971 120.823 119.914 -0.105 0.000 2.914 40 V HA 0.922 4.927 4.120 -0.192 0.000 0.314 40 V C -0.755 175.248 176.094 -0.153 0.000 1.084 40 V CA -0.457 61.770 62.300 -0.120 0.000 0.963 40 V CB 1.664 33.441 31.823 -0.076 0.000 1.025 40 V HN 0.795 nan 8.190 nan 0.000 0.432 41 T N 4.612 119.069 114.554 -0.163 0.000 2.840 41 T HA 0.546 4.780 4.350 -0.192 0.000 0.287 41 T C -2.920 171.675 174.700 -0.175 0.000 0.991 41 T CA -1.175 60.837 62.100 -0.147 0.000 0.964 41 T CB 1.674 70.501 68.868 -0.068 0.000 0.954 41 T HN 0.700 nan 8.240 nan 0.000 0.438 42 P HA 0.113 nan 4.420 nan 0.000 0.262 42 P C 0.729 177.993 177.300 -0.059 0.000 1.199 42 P CA 0.134 63.184 63.100 -0.084 0.000 0.763 42 P CB 0.664 32.338 31.700 -0.044 0.000 0.790 43 E N 3.303 123.403 120.200 -0.165 0.000 2.072 43 E HA -0.188 4.047 4.350 -0.192 0.000 0.191 43 E C 0.772 177.423 176.600 0.084 0.000 0.985 43 E CA 1.123 57.393 56.400 -0.215 0.000 0.801 43 E CB 0.177 29.655 29.700 -0.371 0.000 0.750 43 E HN 0.402 nan 8.360 nan 0.000 0.452 44 N N -1.025 117.721 118.700 0.076 0.000 2.104 44 N HA -0.005 4.620 4.740 -0.192 0.000 0.227 44 N C 0.737 176.329 175.510 0.138 0.000 1.321 44 N CA 0.157 53.290 53.050 0.139 0.000 0.877 44 N CB 0.529 39.073 38.487 0.094 0.000 1.117 44 N HN -0.012 nan 8.380 nan 0.000 0.486 45 E N 0.620 120.878 120.200 0.098 0.000 2.418 45 E HA 0.151 4.386 4.350 -0.192 0.000 0.197 45 E C 1.202 177.899 176.600 0.161 0.000 1.026 45 E CA 0.766 57.229 56.400 0.105 0.000 0.862 45 E CB 0.095 29.835 29.700 0.066 0.000 0.799 45 E HN 0.288 nan 8.360 nan 0.000 0.518 46 M N -0.075 119.631 119.600 0.177 0.000 2.346 46 M HA 0.152 4.517 4.480 -0.192 0.000 0.280 46 M C -0.155 176.308 176.300 0.271 0.000 1.075 46 M CA -0.074 55.368 55.300 0.238 0.000 0.989 46 M CB 0.614 33.335 32.600 0.202 0.000 1.447 46 M HN -0.183 nan 8.290 nan 0.000 0.511 47 K N 0.447 120.999 120.400 0.252 0.000 2.319 47 K HA -0.073 4.131 4.320 -0.192 0.000 0.265 47 K C 0.674 177.503 176.600 0.381 0.000 1.000 47 K CA -0.347 56.125 56.287 0.308 0.000 0.943 47 K CB 0.859 33.552 32.500 0.322 0.000 0.950 47 K HN 0.206 nan 8.250 nan 0.000 0.485 48 W N 3.721 125.154 121.300 0.223 0.000 2.302 48 W HA -0.266 4.284 4.660 -0.183 0.000 0.320 48 W C 1.305 177.896 176.519 0.120 0.000 1.241 48 W CA 2.632 60.084 57.345 0.178 0.000 1.264 48 W CB -0.460 28.944 29.460 -0.093 0.000 1.154 48 W HN 0.822 nan 8.180 nan 0.000 0.483 49 D N -0.383 120.238 120.400 0.368 0.000 2.310 49 D HA -0.095 4.430 4.640 -0.192 0.000 0.212 49 D C 1.839 178.246 176.300 0.178 0.000 0.965 49 D CA 1.511 55.641 54.000 0.218 0.000 0.879 49 D CB -0.999 39.848 40.800 0.078 0.000 0.921 49 D HN 0.111 nan 8.370 nan 0.000 0.510 50 A N 0.514 123.448 122.820 0.189 0.000 2.030 50 A HA 0.171 4.376 4.320 -0.192 0.000 0.215 50 A C 2.261 179.909 177.584 0.106 0.000 1.164 50 A CA 1.164 53.283 52.037 0.136 0.000 0.697 50 A CB -0.168 18.919 19.000 0.145 0.000 0.827 50 A HN 0.295 nan 8.150 nan 0.000 0.457 51 V N -4.118 115.877 119.914 0.135 0.000 3.523 51 V HA 0.345 4.350 4.120 -0.192 0.000 0.255 51 V C 0.642 176.670 176.094 -0.110 0.000 1.226 51 V CA 0.842 63.154 62.300 0.021 0.000 1.092 51 V CB 0.223 32.128 31.823 0.136 0.000 0.817 51 V HN 0.386 nan 8.190 nan 0.000 0.458 52 E N 1.089 121.290 120.200 0.002 0.000 3.832 52 E HA 0.243 4.478 4.350 -0.192 0.000 0.250 52 E C 0.912 177.684 176.600 0.286 0.000 1.215 52 E CA 0.634 56.967 56.400 -0.113 0.000 1.179 52 E CB 0.959 30.485 29.700 -0.289 0.000 1.270 52 E HN 0.636 nan 8.360 nan 0.000 0.405 53 S N -0.531 115.285 115.700 0.194 0.000 2.428 53 S HA 0.056 4.411 4.470 -0.192 0.000 0.230 53 S C 0.923 175.782 174.600 0.432 0.000 1.014 53 S CA 0.129 58.500 58.200 0.286 0.000 0.957 53 S CB 0.239 63.526 63.200 0.145 0.000 0.784 53 S HN 0.106 nan 8.310 nan 0.000 0.499 54 S N 1.253 117.061 115.700 0.180 0.000 2.482 54 S HA 0.474 4.828 4.470 -0.192 0.000 0.303 54 S C -0.323 174.125 174.600 -0.254 0.000 1.091 54 S CA -0.838 57.331 58.200 -0.052 0.000 1.057 54 S CB 1.656 64.785 63.200 -0.117 0.000 1.031 54 S HN 0.454 nan 8.310 nan 0.000 0.485 55 R N 2.083 122.114 120.500 -0.781 0.000 2.502 55 R HA -0.021 4.204 4.340 -0.192 0.000 0.292 55 R C 0.473 176.547 176.300 -0.376 0.000 0.998 55 R CA 0.688 56.300 56.100 -0.812 0.000 1.056 55 R CB -0.291 29.295 30.300 -1.190 0.000 0.939 55 R HN 0.774 nan 8.270 nan 0.000 0.411 56 N N 0.963 119.508 118.700 -0.258 0.000 2.778 56 N HA -0.229 4.395 4.740 -0.192 0.000 0.249 56 N C -1.500 173.928 175.510 -0.135 0.000 1.069 56 N CA 1.601 54.592 53.050 -0.098 0.000 0.831 56 N CB -0.707 37.794 38.487 0.023 0.000 1.142 56 N HN 0.458 nan 8.380 nan 0.000 0.573 57 S N 0.079 115.561 115.700 -0.363 0.000 2.474 57 S HA 0.638 4.992 4.470 -0.192 0.000 0.321 57 S C -0.803 173.525 174.600 -0.453 0.000 1.080 57 S CA -0.628 57.427 58.200 -0.242 0.000 1.106 57 S CB 0.047 63.143 63.200 -0.172 0.000 0.984 57 S HN 0.222 nan 8.310 nan 0.000 0.464 58 F N 2.986 122.798 119.950 -0.230 0.000 2.443 58 F HA 0.478 4.891 4.527 -0.190 0.000 0.335 58 F C 0.793 176.225 175.800 -0.613 0.000 1.104 58 F CA -0.653 57.036 58.000 -0.518 0.000 1.013 58 F CB 2.079 40.632 39.000 -0.745 0.000 1.136 58 F HN 0.560 nan 8.300 nan 0.000 0.470 59 S N 1.967 117.359 115.700 -0.513 0.000 2.542 59 S HA 0.411 4.765 4.470 -0.192 0.000 0.245 59 S C -0.401 174.023 174.600 -0.293 0.000 1.325 59 S CA -0.560 57.453 58.200 -0.311 0.000 1.176 59 S CB -0.379 62.740 63.200 -0.136 0.000 1.045 59 S HN 0.445 nan 8.310 nan 0.000 0.481 60 F N 1.144 121.087 119.950 -0.012 0.000 2.727 60 F HA 0.279 4.703 4.527 -0.171 0.000 0.302 60 F C 2.475 178.333 175.800 0.098 0.000 1.097 60 F CA -0.301 57.705 58.000 0.009 0.000 1.330 60 F CB -0.233 38.559 39.000 -0.347 0.000 1.084 60 F HN 0.612 nan 8.300 nan 0.000 0.578 61 S N 0.745 116.566 115.700 0.201 0.000 2.359 61 S HA -0.257 4.098 4.470 -0.192 0.000 0.223 61 S C 2.479 177.172 174.600 0.156 0.000 1.039 61 S CA 1.635 59.934 58.200 0.166 0.000 1.042 61 S CB -0.416 62.842 63.200 0.096 0.000 0.915 61 S HN 0.340 nan 8.310 nan 0.000 0.439 62 A N 1.293 124.188 122.820 0.125 0.000 1.877 62 A HA 0.166 4.370 4.320 -0.192 0.000 0.216 62 A C 2.479 180.133 177.584 0.115 0.000 1.186 62 A CA 2.013 54.102 52.037 0.088 0.000 0.620 62 A CB -1.430 17.602 19.000 0.053 0.000 0.822 62 A HN 0.786 nan 8.150 nan 0.000 0.443 63 A N -0.160 122.771 122.820 0.185 0.000 1.930 63 A HA -0.157 4.048 4.320 -0.192 0.000 0.217 63 A C 1.726 179.445 177.584 0.225 0.000 1.175 63 A CA 1.867 54.013 52.037 0.181 0.000 0.627 63 A CB -0.611 18.537 19.000 0.246 0.000 0.815 63 A HN 0.446 nan 8.150 nan 0.000 0.443 64 D N -0.357 120.250 120.400 0.345 0.000 2.149 64 D HA -0.135 4.390 4.640 -0.192 0.000 0.198 64 D C 2.142 178.554 176.300 0.187 0.000 0.990 64 D CA 1.009 55.202 54.000 0.323 0.000 0.839 64 D CB -0.311 40.679 40.800 0.316 0.000 0.948 64 D HN 0.442 nan 8.370 nan 0.000 0.460 65 R N -0.021 120.563 120.500 0.140 0.000 2.081 65 R HA -0.040 4.185 4.340 -0.192 0.000 0.235 65 R C 2.473 178.830 176.300 0.095 0.000 1.131 65 R CA 0.720 56.879 56.100 0.099 0.000 0.960 65 R CB -0.252 30.084 30.300 0.060 0.000 0.856 65 R HN 0.271 nan 8.270 nan 0.000 0.436 66 I N 0.049 120.661 120.570 0.070 0.000 2.202 66 I HA -0.235 3.820 4.170 -0.192 0.000 0.242 66 I C 2.282 178.441 176.117 0.070 0.000 1.091 66 I CA 1.013 62.342 61.300 0.049 0.000 1.368 66 I CB -0.234 37.763 38.000 -0.005 0.000 1.058 66 I HN -0.054 nan 8.210 nan 0.000 0.410 67 V N 0.151 120.100 119.914 0.058 0.000 2.295 67 V HA -0.267 3.737 4.120 -0.192 0.000 0.246 67 V C 2.552 178.688 176.094 0.069 0.000 1.049 67 V CA 2.159 64.486 62.300 0.045 0.000 1.024 67 V CB -0.609 31.267 31.823 0.087 0.000 0.648 67 V HN 0.369 nan 8.190 nan 0.000 0.447 68 S N -1.339 114.419 115.700 0.096 0.000 2.370 68 S HA -0.263 4.092 4.470 -0.192 0.000 0.226 68 S C 1.981 176.626 174.600 0.075 0.000 1.033 68 S CA 1.664 59.910 58.200 0.076 0.000 1.011 68 S CB -0.531 62.719 63.200 0.084 0.000 0.852 68 S HN 0.711 nan 8.310 nan 0.000 0.457 69 H N 1.457 120.540 119.070 0.021 0.000 2.321 69 H HA -0.062 4.373 4.556 -0.201 0.000 0.300 69 H C 2.350 177.683 175.328 0.009 0.000 1.087 69 H CA 1.644 57.702 56.048 0.018 0.000 1.319 69 H CB -0.428 29.350 29.762 0.026 0.000 1.379 69 H HN 0.384 nan 8.280 nan 0.000 0.501 70 A N 1.237 124.117 122.820 0.100 0.000 1.892 70 A HA -0.225 3.979 4.320 -0.192 0.000 0.218 70 A C 2.439 180.004 177.584 -0.033 0.000 1.188 70 A CA 1.901 53.955 52.037 0.029 0.000 0.631 70 A CB -0.680 18.330 19.000 0.017 0.000 0.822 70 A HN 0.589 nan 8.150 nan 0.000 0.447 71 Q N -0.212 119.573 119.800 -0.024 0.000 2.124 71 Q HA -0.154 4.070 4.340 -0.192 0.000 0.202 71 Q C 2.466 178.435 176.000 -0.052 0.000 0.977 71 Q CA 1.842 57.627 55.803 -0.030 0.000 0.850 71 Q CB -0.339 28.390 28.738 -0.015 0.000 0.901 71 Q HN 0.859 nan 8.270 nan 0.000 0.429 72 S N 0.280 115.931 115.700 -0.082 0.000 2.447 72 S HA -0.048 4.307 4.470 -0.192 0.000 0.233 72 S C 1.536 176.060 174.600 -0.127 0.000 1.006 72 S CA 0.692 58.829 58.200 -0.105 0.000 0.957 72 S CB 0.149 63.271 63.200 -0.129 0.000 0.773 72 S HN 0.110 nan 8.310 nan 0.000 0.507 73 K N 0.574 120.883 120.400 -0.153 0.000 2.358 73 K HA 0.318 4.522 4.320 -0.192 0.000 0.197 73 K C 1.218 177.786 176.600 -0.054 0.000 1.025 73 K CA 0.529 56.744 56.287 -0.120 0.000 1.104 73 K CB -0.086 32.319 32.500 -0.159 0.000 0.855 73 K HN 0.538 nan 8.250 nan 0.000 0.531 74 G N 2.235 111.009 108.800 -0.044 0.000 2.176 74 G HA2 -0.296 3.549 3.960 -0.192 0.000 0.252 74 G HA3 -0.296 3.549 3.960 -0.192 0.000 0.252 74 G C 0.011 174.904 174.900 -0.011 0.000 1.024 74 G CA 0.366 45.453 45.100 -0.021 0.000 0.755 74 G HN 0.230 nan 8.290 nan 0.000 0.507 75 M N -0.158 119.433 119.600 -0.015 0.000 2.314 75 M HA 0.422 4.787 4.480 -0.192 0.000 0.342 75 M C 0.873 177.145 176.300 -0.047 0.000 1.171 75 M CA -0.374 54.920 55.300 -0.009 0.000 1.098 75 M CB 1.157 33.769 32.600 0.019 0.000 1.559 75 M HN 0.082 nan 8.290 nan 0.000 0.459 76 K N 0.977 121.319 120.400 -0.096 0.000 2.219 76 K HA 0.491 4.695 4.320 -0.192 0.000 0.258 76 K C -1.025 175.467 176.600 -0.180 0.000 1.008 76 K CA -0.442 55.745 56.287 -0.166 0.000 0.928 76 K CB 0.831 33.112 32.500 -0.366 0.000 0.983 76 K HN 0.377 nan 8.250 nan 0.000 0.484 77 V N 2.281 122.084 119.914 -0.185 0.000 2.588 77 V HA 0.329 4.333 4.120 -0.192 0.000 0.304 77 V C -0.465 175.460 176.094 -0.282 0.000 1.042 77 V CA -0.944 61.222 62.300 -0.223 0.000 0.877 77 V CB 1.683 33.373 31.823 -0.222 0.000 0.996 77 V HN 0.663 nan 8.190 nan 0.000 0.425 78 R N 2.597 122.924 120.500 -0.288 0.000 2.294 78 R HA 0.572 4.796 4.340 -0.192 0.000 0.319 78 R C 0.393 176.450 176.300 -0.405 0.000 0.984 78 R CA -0.445 55.477 56.100 -0.296 0.000 0.861 78 R CB 1.780 31.979 30.300 -0.168 0.000 1.104 78 R HN 0.902 nan 8.270 nan 0.000 0.451 79 G N 1.552 109.900 108.800 -0.753 0.000 2.380 79 G HA2 0.173 4.018 3.960 -0.192 0.000 0.262 79 G HA3 0.173 4.018 3.960 -0.192 0.000 0.262 79 G C -0.913 173.893 174.900 -0.157 0.000 1.243 79 G CA 0.032 44.502 45.100 -1.051 0.000 0.865 79 G HN 0.661 nan 8.290 nan 0.000 0.513 80 H N 0.007 119.062 119.070 -0.026 0.000 3.096 80 H HA 0.579 5.014 4.556 -0.203 0.000 0.335 80 H C -0.834 174.592 175.328 0.163 0.000 0.990 80 H CA -0.282 55.816 56.048 0.083 0.000 1.393 80 H CB 1.969 31.748 29.762 0.027 0.000 1.742 80 H HN 0.654 nan 8.280 nan 0.000 0.501 81 T N 4.707 119.166 114.554 -0.157 0.000 2.923 81 T HA 0.288 4.522 4.350 -0.192 0.000 0.311 81 T C 0.571 175.329 174.700 0.097 0.000 1.183 81 T CA -0.675 61.353 62.100 -0.120 0.000 1.020 81 T CB 1.139 69.658 68.868 -0.581 0.000 1.165 81 T HN 0.547 nan 8.240 nan 0.000 0.482 82 L N 2.678 123.954 121.223 0.088 0.000 2.068 82 L HA 0.335 4.559 4.340 -0.192 0.000 0.204 82 L C 0.340 177.307 176.870 0.161 0.000 1.076 82 L CA 0.570 55.456 54.840 0.077 0.000 0.753 82 L CB 0.098 42.067 42.059 -0.151 0.000 0.910 82 L HN 0.377 nan 8.230 nan 0.000 0.439 83 V N -0.921 119.047 119.914 0.091 0.000 2.443 83 V HA 0.359 4.363 4.120 -0.192 0.000 0.293 83 V C -1.445 174.769 176.094 0.200 0.000 1.021 83 V CA -0.538 61.775 62.300 0.021 0.000 0.848 83 V CB 1.903 33.620 31.823 -0.176 0.000 0.998 83 V HN 0.239 nan 8.190 nan 0.000 0.424 84 W N 4.868 126.195 121.300 0.044 0.000 3.573 84 W HA 0.459 5.008 4.660 -0.185 0.000 0.306 84 W C 0.806 177.423 176.519 0.164 0.000 1.227 84 W CA -1.319 56.090 57.345 0.107 0.000 1.212 84 W CB 1.393 30.857 29.460 0.006 0.000 1.331 84 W HN 0.869 nan 8.180 nan 0.000 0.524 85 H N 1.357 120.495 119.070 0.113 0.000 2.491 85 H HA 0.175 4.616 4.556 -0.192 0.000 0.290 85 H C 0.848 175.901 175.328 -0.459 0.000 1.050 85 H CA 1.356 57.334 56.048 -0.117 0.000 1.309 85 H CB 0.142 29.869 29.762 -0.059 0.000 1.392 85 H HN 0.078 nan 8.280 nan 0.000 0.554 86 S N 0.102 114.780 115.700 -1.703 0.000 2.585 86 S HA 0.124 4.479 4.470 -0.192 0.000 0.277 86 S C -0.056 173.925 174.600 -1.032 0.000 1.241 86 S CA -0.467 56.780 58.200 -1.589 0.000 1.041 86 S CB 0.469 62.267 63.200 -2.336 0.000 0.987 86 S HN 0.706 nan 8.310 nan 0.000 0.512 87 Q N 0.731 120.159 119.800 -0.620 0.000 2.481 87 Q HA -0.186 4.038 4.340 -0.192 0.000 0.272 87 Q C -0.667 175.151 176.000 -0.303 0.000 1.157 87 Q CA 0.469 56.058 55.803 -0.358 0.000 0.935 87 Q CB -1.711 26.885 28.738 -0.237 0.000 1.338 87 Q HN 0.606 nan 8.270 nan 0.000 0.494 88 L N 0.943 121.917 121.223 -0.416 0.000 2.439 88 L HA 0.296 4.521 4.340 -0.192 0.000 0.269 88 L C -1.456 175.098 176.870 -0.528 0.000 1.179 88 L CA -1.872 52.630 54.840 -0.563 0.000 0.828 88 L CB 0.028 41.651 42.059 -0.727 0.000 1.106 88 L HN -0.084 nan 8.230 nan 0.000 0.467 89 P HA -0.006 nan 4.420 nan 0.000 0.268 89 P C 0.761 177.661 177.300 -0.668 0.000 1.208 89 P CA -0.054 62.703 63.100 -0.572 0.000 0.777 89 P CB 0.610 31.877 31.700 -0.721 0.000 0.875 90 G N 1.577 110.163 108.800 -0.357 0.000 2.475 90 G HA2 -0.218 3.626 3.960 -0.192 0.000 0.220 90 G HA3 -0.218 3.626 3.960 -0.192 0.000 0.220 90 G C 0.979 175.741 174.900 -0.231 0.000 1.125 90 G CA 0.228 45.186 45.100 -0.237 0.000 0.755 90 G HN 0.760 nan 8.290 nan 0.000 0.565 91 W N 0.503 121.720 121.300 -0.138 0.000 3.047 91 W HA 0.249 4.792 4.660 -0.196 0.000 0.250 91 W C 1.152 177.575 176.519 -0.161 0.000 1.314 91 W CA 0.306 57.578 57.345 -0.122 0.000 1.540 91 W CB -0.783 28.631 29.460 -0.077 0.000 1.127 91 W HN 0.045 nan 8.180 nan 0.000 0.679 92 V N 2.468 121.959 119.914 -0.706 0.000 2.323 92 V HA -0.312 3.693 4.120 -0.192 0.000 0.244 92 V C 2.980 178.817 176.094 -0.428 0.000 1.041 92 V CA 2.900 64.793 62.300 -0.678 0.000 1.025 92 V CB -1.069 30.063 31.823 -1.153 0.000 0.656 92 V HN 0.306 nan 8.190 nan 0.000 0.451 93 S N 1.122 116.565 115.700 -0.429 0.000 2.382 93 S HA -0.101 4.253 4.470 -0.192 0.000 0.228 93 S C -0.036 174.435 174.600 -0.214 0.000 1.027 93 S CA 1.471 59.464 58.200 -0.345 0.000 0.991 93 S CB -1.847 61.163 63.200 -0.316 0.000 0.823 93 S HN 0.540 nan 8.310 nan 0.000 0.469 94 P HA 0.198 nan 4.420 nan 0.000 0.233 94 P C 0.090 177.360 177.300 -0.051 0.000 1.167 94 P CA 0.245 63.299 63.100 -0.076 0.000 0.770 94 P CB -0.216 31.462 31.700 -0.036 0.000 0.837 95 L N -0.042 121.155 121.223 -0.044 0.000 2.490 95 L HA 0.127 4.352 4.340 -0.192 0.000 0.274 95 L C 1.030 177.883 176.870 -0.029 0.000 1.201 95 L CA -0.742 54.094 54.840 -0.006 0.000 0.869 95 L CB -0.170 41.910 42.059 0.035 0.000 1.123 95 L HN -0.005 nan 8.230 nan 0.000 0.484 96 A N 3.059 125.875 122.820 -0.006 0.000 2.406 96 A HA 0.420 4.624 4.320 -0.192 0.000 0.243 96 A C 1.337 178.922 177.584 0.003 0.000 1.082 96 A CA 0.351 52.384 52.037 -0.007 0.000 0.786 96 A CB 0.410 19.413 19.000 0.004 0.000 1.029 96 A HN 0.973 nan 8.150 nan 0.000 0.495 97 A N 0.902 123.723 122.820 0.002 0.000 1.896 97 A HA -0.214 3.991 4.320 -0.192 0.000 0.220 97 A C 2.328 179.939 177.584 0.046 0.000 1.206 97 A CA 2.988 55.036 52.037 0.018 0.000 0.647 97 A CB -1.502 17.511 19.000 0.022 0.000 0.828 97 A HN 1.144 nan 8.150 nan 0.000 0.455 98 T N -0.911 113.670 114.554 0.044 0.000 2.788 98 T HA -0.147 4.087 4.350 -0.192 0.000 0.268 98 T C 1.489 176.232 174.700 0.072 0.000 1.044 98 T CA 1.876 64.010 62.100 0.056 0.000 1.139 98 T CB -0.559 68.336 68.868 0.045 0.000 0.867 98 T HN 0.543 nan 8.240 nan 0.000 0.454 99 D N 0.476 120.917 120.400 0.067 0.000 2.194 99 D HA -0.002 4.523 4.640 -0.192 0.000 0.204 99 D C 2.063 178.438 176.300 0.126 0.000 0.964 99 D CA 0.456 54.509 54.000 0.088 0.000 0.846 99 D CB -0.251 40.592 40.800 0.071 0.000 0.962 99 D HN 0.328 nan 8.370 nan 0.000 0.490 100 L N 1.677 122.961 121.223 0.101 0.000 2.017 100 L HA -0.132 4.092 4.340 -0.192 0.000 0.208 100 L C 2.425 179.418 176.870 0.205 0.000 1.073 100 L CA 1.606 56.517 54.840 0.119 0.000 0.745 100 L CB -0.437 41.628 42.059 0.010 0.000 0.894 100 L HN -0.163 nan 8.230 nan 0.000 0.432 101 R N -1.125 119.477 120.500 0.170 0.000 2.080 101 R HA -0.197 4.027 4.340 -0.192 0.000 0.236 101 R C 2.490 178.903 176.300 0.188 0.000 1.137 101 R CA 1.833 58.045 56.100 0.187 0.000 0.943 101 R CB -0.656 29.728 30.300 0.140 0.000 0.846 101 R HN 0.488 nan 8.270 nan 0.000 0.431 102 S N -0.347 115.449 115.700 0.160 0.000 2.359 102 S HA -0.182 4.173 4.470 -0.192 0.000 0.224 102 S C 1.980 176.707 174.600 0.212 0.000 1.035 102 S CA 1.476 59.769 58.200 0.155 0.000 1.018 102 S CB -0.365 62.909 63.200 0.124 0.000 0.876 102 S HN 0.579 nan 8.310 nan 0.000 0.448 103 A N 1.482 124.467 122.820 0.276 0.000 1.902 103 A HA -0.042 4.163 4.320 -0.192 0.000 0.217 103 A C 2.275 180.153 177.584 0.489 0.000 1.181 103 A CA 1.771 54.050 52.037 0.403 0.000 0.623 103 A CB -0.744 18.555 19.000 0.499 0.000 0.818 103 A HN 0.693 nan 8.150 nan 0.000 0.443 104 M N -0.045 119.851 119.600 0.494 0.000 2.067 104 M HA -0.223 4.141 4.480 -0.192 0.000 0.260 104 M C 1.760 178.215 176.300 0.259 0.000 1.069 104 M CA 2.356 57.951 55.300 0.492 0.000 1.117 104 M CB -0.469 32.404 32.600 0.456 0.000 1.334 104 M HN 0.579 nan 8.290 nan 0.000 0.407 105 N N 0.169 118.987 118.700 0.198 0.000 2.188 105 N HA -0.185 4.439 4.740 -0.192 0.000 0.184 105 N C 1.473 177.033 175.510 0.083 0.000 1.018 105 N CA 1.465 54.579 53.050 0.107 0.000 0.858 105 N CB -0.265 38.275 38.487 0.089 0.000 0.989 105 N HN 0.403 nan 8.380 nan 0.000 0.426 106 N N 0.680 119.464 118.700 0.140 0.000 2.120 106 N HA -0.225 4.400 4.740 -0.192 0.000 0.188 106 N C 1.710 177.301 175.510 0.135 0.000 1.024 106 N CA 1.277 54.410 53.050 0.138 0.000 0.852 106 N CB -0.150 38.462 38.487 0.208 0.000 1.003 106 N HN 0.319 nan 8.380 nan 0.000 0.424 107 H N 0.292 119.397 119.070 0.058 0.000 2.293 107 H HA -0.068 4.375 4.556 -0.188 0.000 0.300 107 H C 2.099 177.316 175.328 -0.185 0.000 1.082 107 H CA 1.895 57.889 56.048 -0.090 0.000 1.308 107 H CB -0.278 29.091 29.762 -0.656 0.000 1.375 107 H HN 0.260 nan 8.280 nan 0.000 0.495 108 I N 0.401 120.914 120.570 -0.096 0.000 2.151 108 I HA -0.302 3.752 4.170 -0.192 0.000 0.243 108 I C 2.555 178.506 176.117 -0.278 0.000 1.080 108 I CA 1.865 63.032 61.300 -0.223 0.000 1.339 108 I CB -0.404 37.500 38.000 -0.159 0.000 1.039 108 I HN 0.278 nan 8.210 nan 0.000 0.409 109 T N -0.212 114.232 114.554 -0.184 0.000 2.737 109 T HA -0.185 4.050 4.350 -0.192 0.000 0.265 109 T C 1.884 176.442 174.700 -0.236 0.000 1.038 109 T CA 1.226 63.220 62.100 -0.177 0.000 1.144 109 T CB -0.204 68.603 68.868 -0.102 0.000 0.866 109 T HN 0.399 nan 8.240 nan 0.000 0.434 110 Q N 0.231 119.838 119.800 -0.321 0.000 2.123 110 Q HA -0.024 4.201 4.340 -0.192 0.000 0.199 110 Q C 2.582 178.331 176.000 -0.419 0.000 0.966 110 Q CA 0.923 56.436 55.803 -0.483 0.000 0.845 110 Q CB -0.269 27.906 28.738 -0.938 0.000 0.907 110 Q HN 0.343 nan 8.270 nan 0.000 0.439 111 V N 0.953 120.643 119.914 -0.374 0.000 2.307 111 V HA -0.272 3.733 4.120 -0.192 0.000 0.245 111 V C 2.200 178.261 176.094 -0.054 0.000 1.045 111 V CA 1.699 63.938 62.300 -0.101 0.000 1.024 111 V CB -0.443 31.283 31.823 -0.161 0.000 0.651 111 V HN 0.397 nan 8.190 nan 0.000 0.449 112 M N -0.532 118.925 119.600 -0.238 0.000 2.213 112 M HA -0.163 4.201 4.480 -0.192 0.000 0.263 112 M C 2.270 178.544 176.300 -0.043 0.000 1.062 112 M CA 1.870 57.086 55.300 -0.140 0.000 1.105 112 M CB -0.698 31.692 32.600 -0.350 0.000 1.385 112 M HN 0.372 nan 8.290 nan 0.000 0.417 113 T N -1.214 113.252 114.554 -0.145 0.000 2.684 113 T HA -0.229 4.005 4.350 -0.192 0.000 0.267 113 T C 1.631 176.193 174.700 -0.229 0.000 1.036 113 T CA 1.784 63.789 62.100 -0.157 0.000 1.148 113 T CB -0.460 68.306 68.868 -0.171 0.000 0.863 113 T HN 0.453 nan 8.240 nan 0.000 0.436 114 H N -0.118 118.642 119.070 -0.517 0.000 2.387 114 H HA -0.062 4.377 4.556 -0.194 0.000 0.299 114 H C 0.870 175.698 175.328 -0.834 0.000 1.090 114 H CA 1.465 56.980 56.048 -0.887 0.000 1.332 114 H CB -0.133 28.534 29.762 -1.825 0.000 1.386 114 H HN 0.451 nan 8.280 nan 0.000 0.516 115 Y N 0.147 120.353 120.300 -0.157 0.000 2.524 115 Y HA 0.204 4.639 4.550 -0.191 0.000 0.266 115 Y C 0.698 176.588 175.900 -0.017 0.000 1.180 115 Y CA -0.441 57.616 58.100 -0.071 0.000 1.244 115 Y CB -0.109 38.410 38.460 0.097 0.000 1.125 115 Y HN -0.033 nan 8.280 nan 0.000 0.524 116 K N 0.744 121.159 120.400 0.025 0.000 2.491 116 K HA 0.174 4.379 4.320 -0.192 0.000 0.279 116 K C 1.309 177.922 176.600 0.021 0.000 1.026 116 K CA 1.309 57.619 56.287 0.038 0.000 1.070 116 K CB -0.131 32.354 32.500 -0.024 0.000 0.887 116 K HN 0.580 nan 8.250 nan 0.000 0.481 117 G N 3.626 112.453 108.800 0.045 0.000 2.184 117 G HA2 -0.307 3.538 3.960 -0.192 0.000 0.264 117 G HA3 -0.307 3.538 3.960 -0.192 0.000 0.264 117 G C 0.481 175.391 174.900 0.016 0.000 0.975 117 G CA 0.741 45.853 45.100 0.021 0.000 0.642 117 G HN 0.722 nan 8.290 nan 0.000 0.536 118 K N -0.540 119.879 120.400 0.032 0.000 2.374 118 K HA 0.382 4.586 4.320 -0.192 0.000 0.202 118 K C 0.300 176.880 176.600 -0.033 0.000 1.040 118 K CA -0.117 56.178 56.287 0.013 0.000 1.085 118 K CB 0.912 33.438 32.500 0.042 0.000 0.873 118 K HN 0.311 nan 8.250 nan 0.000 0.539 119 I N 1.331 121.872 120.570 -0.049 0.000 2.389 119 I HA 0.079 4.134 4.170 -0.192 0.000 0.288 119 I C 1.184 177.223 176.117 -0.129 0.000 0.999 119 I CA -0.395 60.789 61.300 -0.194 0.000 1.129 119 I CB 1.108 38.858 38.000 -0.417 0.000 1.288 119 I HN 0.176 nan 8.210 nan 0.000 0.444 120 H N 4.981 123.921 119.070 -0.217 0.000 2.326 120 H HA 0.102 4.522 4.556 -0.227 0.000 0.301 120 H C -0.220 175.038 175.328 -0.118 0.000 1.081 120 H CA 0.981 56.936 56.048 -0.154 0.000 1.334 120 H CB 0.904 30.539 29.762 -0.211 0.000 1.385 120 H HN 0.551 nan 8.280 nan 0.000 0.504 121 S N -1.257 114.375 115.700 -0.113 0.000 2.541 121 S HA 0.265 4.620 4.470 -0.192 0.000 0.271 121 S C -1.842 172.662 174.600 -0.160 0.000 1.133 121 S CA -0.687 57.476 58.200 -0.061 0.000 0.876 121 S CB 1.751 65.002 63.200 0.086 0.000 1.105 121 S HN 0.330 nan 8.310 nan 0.000 0.470 122 W N 1.478 122.785 121.300 0.011 0.000 2.529 122 W HA 0.384 5.034 4.660 -0.016 0.000 0.321 122 W C -0.749 175.767 176.519 -0.005 0.000 1.047 122 W CA -0.482 56.858 57.345 -0.009 0.000 1.216 122 W CB 1.054 30.489 29.460 -0.042 0.000 1.357 122 W HN 0.483 nan 8.180 nan 0.000 0.489 123 D N 3.423 123.998 120.400 0.291 0.000 2.416 123 D HA 0.040 4.565 4.640 -0.192 0.000 0.240 123 D C 1.101 177.464 176.300 0.106 0.000 1.250 123 D CA 0.251 54.345 54.000 0.157 0.000 0.967 123 D CB 1.130 42.006 40.800 0.127 0.000 1.059 123 D HN 0.113 nan 8.370 nan 0.000 0.512 124 V N 1.899 121.795 119.914 -0.030 0.000 2.323 124 V HA -0.096 3.908 4.120 -0.192 0.000 0.244 124 V C 1.068 177.044 176.094 -0.196 0.000 1.041 124 V CA 0.971 63.106 62.300 -0.276 0.000 1.025 124 V CB 0.120 31.436 31.823 -0.845 0.000 0.656 124 V HN 0.262 nan 8.190 nan 0.000 0.451 125 V N 0.527 120.392 119.914 -0.082 0.000 2.604 125 V HA 0.511 4.515 4.120 -0.192 0.000 0.305 125 V C -0.842 175.259 176.094 0.013 0.000 1.043 125 V CA -0.740 61.630 62.300 0.117 0.000 0.888 125 V CB 1.839 33.876 31.823 0.356 0.000 0.995 125 V HN 0.423 nan 8.190 nan 0.000 0.429 126 N N 1.913 120.633 118.700 0.033 0.000 2.314 126 N HA 0.399 5.024 4.740 -0.192 0.000 0.294 126 N C -0.374 175.254 175.510 0.196 0.000 1.029 126 N CA -0.467 52.494 53.050 -0.147 0.000 0.845 126 N CB 1.370 39.538 38.487 -0.532 0.000 1.321 126 N HN 0.761 nan 8.380 nan 0.000 0.481 127 E N 0.998 121.280 120.200 0.137 0.000 2.271 127 E HA -0.246 3.989 4.350 -0.192 0.000 0.223 127 E C -0.182 176.702 176.600 0.473 0.000 1.223 127 E CA 0.571 57.217 56.400 0.410 0.000 0.704 127 E CB -1.368 28.762 29.700 0.717 0.000 1.194 127 E HN 0.591 nan 8.360 nan 0.000 0.375 128 A N -0.248 122.860 122.820 0.481 0.000 2.208 128 A HA 0.231 4.436 4.320 -0.192 0.000 0.209 128 A C 0.306 177.820 177.584 -0.116 0.000 1.161 128 A CA 0.454 52.640 52.037 0.247 0.000 0.782 128 A CB 0.225 19.341 19.000 0.193 0.000 0.816 128 A HN 0.232 nan 8.150 nan 0.000 0.477 129 F N -0.280 119.785 119.950 0.191 0.000 2.492 129 F HA 0.407 4.817 4.527 -0.195 0.000 0.327 129 F C 0.629 176.447 175.800 0.030 0.000 1.079 129 F CA -0.765 57.287 58.000 0.087 0.000 0.967 129 F CB 1.258 40.295 39.000 0.062 0.000 1.169 129 F HN 0.050 nan 8.300 nan 0.000 0.472 130 Q N 1.542 121.465 119.800 0.204 0.000 2.394 130 Q HA 0.100 4.324 4.340 -0.192 0.000 0.248 130 Q C -0.714 175.341 176.000 0.093 0.000 0.992 130 Q CA -0.413 55.457 55.803 0.112 0.000 0.888 130 Q CB 0.640 29.432 28.738 0.090 0.000 1.257 130 Q HN 0.467 nan 8.270 nan 0.000 0.462 131 D N 0.095 120.538 120.400 0.072 0.000 2.360 131 D HA 0.344 4.869 4.640 -0.192 0.000 0.242 131 D C 0.636 176.976 176.300 0.066 0.000 1.184 131 D CA 0.961 54.998 54.000 0.063 0.000 0.930 131 D CB 0.877 41.747 40.800 0.115 0.000 1.161 131 D HN 0.730 nan 8.370 nan 0.000 0.447 132 G N -0.065 108.772 108.800 0.061 0.000 2.568 132 G HA2 -0.116 3.729 3.960 -0.192 0.000 0.222 132 G HA3 -0.116 3.729 3.960 -0.192 0.000 0.222 132 G C 0.745 175.672 174.900 0.046 0.000 1.321 132 G CA 0.007 45.140 45.100 0.054 0.000 0.893 132 G HN 0.644 nan 8.290 nan 0.000 0.569 133 G N -0.339 108.486 108.800 0.041 0.000 2.880 133 G HA2 0.363 4.208 3.960 -0.192 0.000 0.209 133 G HA3 0.363 4.208 3.960 -0.192 0.000 0.209 133 G C 1.971 176.892 174.900 0.035 0.000 1.157 133 G CA 1.741 46.861 45.100 0.034 0.000 0.779 133 G HN 1.903 nan 8.290 nan 0.000 0.539 134 S N -0.014 115.713 115.700 0.045 0.000 2.387 134 S HA 0.220 4.574 4.470 -0.192 0.000 0.226 134 S C 2.158 176.795 174.600 0.062 0.000 1.026 134 S CA 1.317 59.548 58.200 0.051 0.000 0.972 134 S CB -0.496 62.739 63.200 0.058 0.000 0.814 134 S HN 1.420 nan 8.310 nan 0.000 0.477 135 G N 1.236 110.081 108.800 0.074 0.000 2.166 135 G HA2 -0.113 3.732 3.960 -0.192 0.000 0.260 135 G HA3 -0.113 3.732 3.960 -0.192 0.000 0.260 135 G C 0.228 175.251 174.900 0.205 0.000 0.986 135 G CA 0.351 45.502 45.100 0.086 0.000 0.683 135 G HN 1.307 nan 8.290 nan 0.000 0.527 136 A N -0.206 122.728 122.820 0.191 0.000 2.286 136 A HA 0.784 4.989 4.320 -0.192 0.000 0.286 136 A C 0.859 178.564 177.584 0.203 0.000 1.097 136 A CA -0.515 51.630 52.037 0.180 0.000 0.821 136 A CB 0.547 19.605 19.000 0.097 0.000 1.076 136 A HN 0.334 nan 8.150 nan 0.000 0.490 137 R N 0.885 121.427 120.500 0.070 0.000 2.590 137 R HA 0.097 4.321 4.340 -0.192 0.000 0.274 137 R C 0.319 176.602 176.300 -0.028 0.000 1.061 137 R CA -0.068 55.972 56.100 -0.100 0.000 1.081 137 R CB 0.245 30.481 30.300 -0.106 0.000 0.984 137 R HN 0.756 nan 8.270 nan 0.000 0.448 138 R N 0.997 121.466 120.500 -0.052 0.000 2.491 138 R HA -0.010 4.215 4.340 -0.192 0.000 0.283 138 R C 0.070 176.337 176.300 -0.055 0.000 1.072 138 R CA 0.189 56.254 56.100 -0.058 0.000 1.048 138 R CB 0.646 30.875 30.300 -0.118 0.000 0.983 138 R HN 0.602 nan 8.270 nan 0.000 0.450 139 S N 2.202 117.863 115.700 -0.065 0.000 2.549 139 S HA 0.149 4.503 4.470 -0.192 0.000 0.286 139 S C -0.542 174.002 174.600 -0.094 0.000 1.314 139 S CA 0.265 58.424 58.200 -0.069 0.000 1.062 139 S CB 0.378 63.540 63.200 -0.064 0.000 0.865 139 S HN 0.697 nan 8.310 nan 0.000 0.498 140 S N 3.651 119.284 115.700 -0.112 0.000 2.587 140 S HA 0.536 4.890 4.470 -0.192 0.000 0.269 140 S C -2.800 171.622 174.600 -0.297 0.000 1.154 140 S CA -1.089 57.015 58.200 -0.159 0.000 0.824 140 S CB 1.025 64.204 63.200 -0.034 0.000 1.118 140 S HN 0.384 nan 8.310 nan 0.000 0.462 141 P HA -0.026 nan 4.420 nan 0.000 0.216 141 P C 1.024 177.962 177.300 -0.604 0.000 1.153 141 P CA 1.415 64.151 63.100 -0.607 0.000 0.858 141 P CB -0.192 30.969 31.700 -0.898 0.000 0.789 142 F N -0.543 119.148 119.950 -0.431 0.000 2.113 142 F HA -0.149 4.265 4.527 -0.188 0.000 0.297 142 F C 2.745 178.148 175.800 -0.662 0.000 1.103 142 F CA 1.292 58.882 58.000 -0.684 0.000 1.248 142 F CB -1.614 36.638 39.000 -1.247 0.000 0.999 142 F HN -0.092 nan 8.300 nan 0.000 0.475 143 Q N 0.800 120.355 119.800 -0.409 0.000 2.046 143 Q HA -0.154 4.070 4.340 -0.192 0.000 0.200 143 Q C 1.625 177.610 176.000 -0.026 0.000 0.975 143 Q CA 2.027 57.793 55.803 -0.062 0.000 0.836 143 Q CB -0.466 28.301 28.738 0.048 0.000 0.896 143 Q HN 0.279 nan 8.270 nan 0.000 0.428 144 D N -0.119 120.226 120.400 -0.092 0.000 2.117 144 D HA -0.127 4.398 4.640 -0.192 0.000 0.197 144 D C 1.504 177.774 176.300 -0.051 0.000 0.987 144 D CA 1.374 55.333 54.000 -0.069 0.000 0.829 144 D CB 0.024 40.762 40.800 -0.102 0.000 0.961 144 D HN 0.362 nan 8.370 nan 0.000 0.460 145 K N -0.364 119.990 120.400 -0.076 0.000 2.276 145 K HA 0.211 4.416 4.320 -0.192 0.000 0.198 145 K C 2.070 178.676 176.600 0.009 0.000 1.052 145 K CA 0.134 56.394 56.287 -0.046 0.000 0.984 145 K CB 0.536 32.986 32.500 -0.082 0.000 0.836 145 K HN 0.108 nan 8.250 nan 0.000 0.490 146 L N 0.179 121.424 121.223 0.037 0.000 2.463 146 L HA 0.182 4.407 4.340 -0.192 0.000 0.219 146 L C 0.997 177.963 176.870 0.161 0.000 1.088 146 L CA 0.185 55.097 54.840 0.119 0.000 0.849 146 L CB -0.267 41.909 42.059 0.195 0.000 1.012 146 L HN 0.284 nan 8.230 nan 0.000 0.468 147 G N 0.609 109.504 108.800 0.158 0.000 2.698 147 G HA2 -0.275 3.569 3.960 -0.192 0.000 0.225 147 G HA3 -0.275 3.569 3.960 -0.192 0.000 0.225 147 G C 0.240 175.301 174.900 0.268 0.000 1.345 147 G CA -0.076 45.126 45.100 0.169 0.000 0.871 147 G HN 0.108 nan 8.290 nan 0.000 0.540 148 N N 0.575 119.382 118.700 0.178 0.000 2.272 148 N HA -0.120 4.505 4.740 -0.192 0.000 0.185 148 N C 2.313 177.896 175.510 0.122 0.000 1.014 148 N CA 1.919 55.055 53.050 0.143 0.000 0.870 148 N CB -0.447 38.092 38.487 0.086 0.000 0.975 148 N HN 1.054 nan 8.380 nan 0.000 0.433 149 G N 0.419 109.307 108.800 0.147 0.000 2.776 149 G HA2 -0.138 3.706 3.960 -0.192 0.000 0.209 149 G HA3 -0.138 3.706 3.960 -0.192 0.000 0.209 149 G C 1.219 176.198 174.900 0.132 0.000 1.145 149 G CA -0.038 45.132 45.100 0.117 0.000 0.791 149 G HN 0.438 nan 8.290 nan 0.000 0.530 150 F N 0.648 120.672 119.950 0.123 0.000 2.216 150 F HA 0.054 4.464 4.527 -0.195 0.000 0.300 150 F C 2.106 177.996 175.800 0.149 0.000 1.085 150 F CA 0.648 58.728 58.000 0.133 0.000 1.326 150 F CB -0.254 38.845 39.000 0.165 0.000 1.027 150 F HN 0.121 nan 8.300 nan 0.000 0.497 151 I N 0.997 121.123 120.570 -0.740 0.000 2.142 151 I HA -0.256 3.798 4.170 -0.192 0.000 0.240 151 I C 2.705 178.895 176.117 0.122 0.000 1.078 151 I CA 2.011 63.094 61.300 -0.361 0.000 1.343 151 I CB -0.748 37.087 38.000 -0.276 0.000 1.046 151 I HN 0.309 nan 8.210 nan 0.000 0.405 152 E N 1.220 121.434 120.200 0.024 0.000 2.085 152 E HA -0.328 3.906 4.350 -0.192 0.000 0.194 152 E C 2.095 178.668 176.600 -0.046 0.000 0.994 152 E CA 1.849 58.121 56.400 -0.215 0.000 0.801 152 E CB -0.051 29.470 29.700 -0.298 0.000 0.743 152 E HN 0.474 nan 8.360 nan 0.000 0.453 153 E N -0.105 120.110 120.200 0.025 0.000 2.077 153 E HA -0.218 4.017 4.350 -0.192 0.000 0.193 153 E C 1.900 178.538 176.600 0.062 0.000 0.989 153 E CA 1.230 57.663 56.400 0.055 0.000 0.800 153 E CB -0.204 29.559 29.700 0.106 0.000 0.746 153 E HN 0.350 nan 8.360 nan 0.000 0.452 154 A N 0.081 122.949 122.820 0.082 0.000 1.902 154 A HA -0.137 4.068 4.320 -0.192 0.000 0.217 154 A C 1.928 179.462 177.584 -0.083 0.000 1.181 154 A CA 1.260 53.297 52.037 0.001 0.000 0.623 154 A CB -0.859 18.130 19.000 -0.019 0.000 0.818 154 A HN 0.386 nan 8.150 nan 0.000 0.443 155 F N -0.213 119.706 119.950 -0.051 0.000 2.186 155 F HA -0.087 4.327 4.527 -0.188 0.000 0.299 155 F C 2.607 178.361 175.800 -0.077 0.000 1.090 155 F CA 1.582 59.546 58.000 -0.060 0.000 1.307 155 F CB -0.200 38.744 39.000 -0.093 0.000 1.019 155 F HN 0.098 nan 8.300 nan 0.000 0.489 156 R N -0.506 120.040 120.500 0.077 0.000 2.081 156 R HA -0.126 4.099 4.340 -0.192 0.000 0.235 156 R C 2.121 178.420 176.300 -0.001 0.000 1.131 156 R CA 1.930 58.039 56.100 0.016 0.000 0.960 156 R CB -1.000 29.293 30.300 -0.012 0.000 0.856 156 R HN 0.210 nan 8.270 nan 0.000 0.436 157 T N 1.013 115.559 114.554 -0.013 0.000 2.708 157 T HA -0.167 4.068 4.350 -0.192 0.000 0.266 157 T C 1.959 176.616 174.700 -0.071 0.000 1.037 157 T CA 1.488 63.567 62.100 -0.035 0.000 1.146 157 T CB -0.325 68.524 68.868 -0.032 0.000 0.865 157 T HN 0.390 nan 8.240 nan 0.000 0.435 158 A N 1.877 124.631 122.820 -0.109 0.000 1.892 158 A HA -0.203 4.001 4.320 -0.192 0.000 0.218 158 A C 2.254 179.793 177.584 -0.076 0.000 1.188 158 A CA 2.290 54.233 52.037 -0.157 0.000 0.631 158 A CB -0.644 18.220 19.000 -0.227 0.000 0.822 158 A HN 0.345 nan 8.150 nan 0.000 0.447 159 R N 0.142 120.631 120.500 -0.017 0.000 2.105 159 R HA -0.127 4.098 4.340 -0.192 0.000 0.239 159 R C 2.312 178.609 176.300 -0.006 0.000 1.135 159 R CA 2.581 58.688 56.100 0.012 0.000 0.967 159 R CB -1.304 29.016 30.300 0.033 0.000 0.861 159 R HN 0.657 nan 8.270 nan 0.000 0.442 160 T N -2.756 111.787 114.554 -0.018 0.000 2.915 160 T HA -0.045 4.189 4.350 -0.192 0.000 0.269 160 T C 1.741 176.424 174.700 -0.029 0.000 1.071 160 T CA 1.343 63.430 62.100 -0.021 0.000 1.132 160 T CB -0.310 68.545 68.868 -0.021 0.000 0.878 160 T HN 0.019 nan 8.240 nan 0.000 0.479 161 V N 0.942 120.828 119.914 -0.046 0.000 2.426 161 V HA 0.182 4.186 4.120 -0.192 0.000 0.242 161 V C 0.869 176.944 176.094 -0.032 0.000 1.036 161 V CA 1.187 63.453 62.300 -0.057 0.000 1.044 161 V CB -0.254 31.508 31.823 -0.102 0.000 0.688 161 V HN 0.504 nan 8.190 nan 0.000 0.462 162 D N -0.781 119.611 120.400 -0.014 0.000 2.358 162 D HA 0.493 5.018 4.640 -0.192 0.000 0.253 162 D C 0.577 176.901 176.300 0.040 0.000 1.288 162 D CA 0.226 54.243 54.000 0.028 0.000 0.950 162 D CB 1.579 42.430 40.800 0.084 0.000 1.197 162 D HN 0.118 nan 8.370 nan 0.000 0.550 163 A N 2.965 125.800 122.820 0.026 0.000 2.119 163 A HA -0.072 4.133 4.320 -0.192 0.000 0.217 163 A C 1.418 179.021 177.584 0.030 0.000 1.153 163 A CA 0.875 52.928 52.037 0.026 0.000 0.692 163 A CB 0.127 19.136 19.000 0.015 0.000 0.799 163 A HN 0.439 nan 8.150 nan 0.000 0.458 164 D N 0.088 120.507 120.400 0.032 0.000 2.333 164 D HA 0.211 4.736 4.640 -0.192 0.000 0.208 164 D C 0.923 177.229 176.300 0.010 0.000 0.984 164 D CA 0.858 54.870 54.000 0.019 0.000 0.873 164 D CB -0.068 40.741 40.800 0.015 0.000 0.935 164 D HN 0.404 nan 8.370 nan 0.000 0.521 165 A N 1.185 124.038 122.820 0.055 0.000 2.354 165 A HA 0.215 4.420 4.320 -0.192 0.000 0.269 165 A C 0.512 178.127 177.584 0.052 0.000 1.109 165 A CA -0.373 51.702 52.037 0.062 0.000 0.800 165 A CB 0.691 19.841 19.000 0.250 0.000 1.045 165 A HN -0.184 nan 8.150 nan 0.000 0.489 166 K N 2.054 122.441 120.400 -0.021 0.000 2.322 166 K HA 0.249 4.453 4.320 -0.192 0.000 0.283 166 K C -0.853 175.836 176.600 0.149 0.000 1.042 166 K CA 0.205 56.513 56.287 0.035 0.000 0.958 166 K CB 0.669 33.150 32.500 -0.031 0.000 0.984 166 K HN 0.579 nan 8.250 nan 0.000 0.473 167 L N 3.948 125.299 121.223 0.214 0.000 2.257 167 L HA 0.284 4.508 4.340 -0.192 0.000 0.290 167 L C -0.234 176.906 176.870 0.449 0.000 1.044 167 L CA -0.820 54.211 54.840 0.318 0.000 0.810 167 L CB 0.959 43.242 42.059 0.372 0.000 1.193 167 L HN 0.547 nan 8.230 nan 0.000 0.425 168 c N 2.272 121.101 118.600 0.383 0.000 2.376 168 c HA 0.371 4.825 4.570 -0.192 0.000 0.335 168 c C -0.043 174.350 174.090 0.503 0.000 1.229 168 c CA -0.934 55.617 56.329 0.370 0.000 1.867 168 c CB 1.124 43.751 42.510 0.196 0.000 2.319 168 c HN 0.626 nan 8.230 nan 0.000 0.515 169 Y N 2.934 123.481 120.300 0.411 0.000 2.327 169 Y HA 0.457 4.893 4.550 -0.190 0.000 0.336 169 Y C 0.014 175.958 175.900 0.073 0.000 1.035 169 Y CA 0.191 58.491 58.100 0.333 0.000 1.165 169 Y CB 0.373 38.982 38.460 0.249 0.000 1.181 169 Y HN 0.794 nan 8.280 nan 0.000 0.494 170 N N 4.244 122.455 118.700 -0.815 0.000 2.284 170 N HA 0.392 5.016 4.740 -0.192 0.000 0.300 170 N C -2.089 173.010 175.510 -0.685 0.000 1.047 170 N CA -0.383 52.315 53.050 -0.588 0.000 0.821 170 N CB 1.394 39.702 38.487 -0.297 0.000 1.337 170 N HN 0.760 nan 8.380 nan 0.000 0.482 171 D N 0.252 120.409 120.400 -0.405 0.000 2.653 171 D HA 0.234 4.759 4.640 -0.192 0.000 0.258 171 D C -1.405 174.863 176.300 -0.053 0.000 1.252 171 D CA -0.278 53.617 54.000 -0.176 0.000 0.777 171 D CB 0.974 41.731 40.800 -0.071 0.000 1.339 171 D HN 0.425 nan 8.370 nan 0.000 0.422 172 Y N -0.309 119.992 120.300 0.002 0.000 2.631 172 Y HA 0.550 4.983 4.550 -0.195 0.000 0.328 172 Y C 0.690 176.639 175.900 0.082 0.000 1.118 172 Y CA -0.878 57.243 58.100 0.035 0.000 1.206 172 Y CB 0.470 39.000 38.460 0.118 0.000 1.337 172 Y HN 0.282 nan 8.280 nan 0.000 0.515 173 N N -0.526 118.276 118.700 0.170 0.000 2.725 173 N HA -0.178 4.446 4.740 -0.192 0.000 0.249 173 N C 0.007 175.560 175.510 0.071 0.000 1.103 173 N CA 1.494 54.610 53.050 0.109 0.000 0.707 173 N CB -1.578 36.957 38.487 0.081 0.000 1.043 173 N HN 0.949 nan 8.380 nan 0.000 0.553 174 T N -5.077 109.551 114.554 0.123 0.000 3.228 174 T HA 0.214 4.448 4.350 -0.192 0.000 0.278 174 T C 0.804 175.727 174.700 0.371 0.000 1.014 174 T CA -0.463 61.752 62.100 0.192 0.000 0.904 174 T CB 0.644 69.563 68.868 0.084 0.000 1.110 174 T HN -0.057 nan 8.240 nan 0.000 0.541 175 D N 1.908 122.515 120.400 0.345 0.000 2.162 175 D HA 0.097 4.622 4.640 -0.192 0.000 0.203 175 D C 1.323 177.870 176.300 0.412 0.000 0.967 175 D CA 0.693 54.974 54.000 0.468 0.000 0.840 175 D CB 0.013 41.124 40.800 0.517 0.000 0.972 175 D HN 0.606 nan 8.370 nan 0.000 0.482 176 G N 0.066 109.040 108.800 0.290 0.000 2.521 176 G HA2 0.280 4.125 3.960 -0.192 0.000 0.323 176 G HA3 0.280 4.125 3.960 -0.192 0.000 0.323 176 G C -0.557 174.438 174.900 0.158 0.000 1.211 176 G CA -0.515 44.705 45.100 0.200 0.000 0.979 176 G HN -0.027 nan 8.290 nan 0.000 0.490 177 Q N 0.255 120.115 119.800 0.099 0.000 2.307 177 Q HA 0.310 4.535 4.340 -0.192 0.000 0.261 177 Q C -0.318 175.710 176.000 0.047 0.000 1.051 177 Q CA -0.264 55.576 55.803 0.062 0.000 0.911 177 Q CB 0.048 28.780 28.738 -0.009 0.000 1.227 177 Q HN 0.672 nan 8.270 nan 0.000 0.418 178 N N 2.182 120.914 118.700 0.053 0.000 3.243 178 N HA 0.381 5.005 4.740 -0.192 0.000 0.280 178 N C -0.282 175.239 175.510 0.019 0.000 1.545 178 N CA -0.186 52.886 53.050 0.038 0.000 0.854 178 N CB 0.176 38.698 38.487 0.058 0.000 1.612 178 N HN 0.287 nan 8.380 nan 0.000 0.577 179 A N -0.059 122.769 122.820 0.012 0.000 1.908 179 A HA -0.177 4.027 4.320 -0.192 0.000 0.218 179 A C 1.904 179.473 177.584 -0.025 0.000 1.181 179 A CA 1.820 53.855 52.037 -0.002 0.000 0.627 179 A CB -0.817 18.189 19.000 0.010 0.000 0.818 179 A HN 0.716 nan 8.150 nan 0.000 0.445 180 K N 0.112 120.503 120.400 -0.015 0.000 2.001 180 K HA -0.148 4.056 4.320 -0.192 0.000 0.208 180 K C 2.415 178.957 176.600 -0.098 0.000 1.048 180 K CA 1.776 58.028 56.287 -0.058 0.000 0.932 180 K CB -0.228 32.257 32.500 -0.025 0.000 0.715 180 K HN 0.616 nan 8.250 nan 0.000 0.437 181 S N 0.719 116.431 115.700 0.020 0.000 2.399 181 S HA -0.117 4.238 4.470 -0.192 0.000 0.231 181 S C 1.625 176.319 174.600 0.156 0.000 1.022 181 S CA 1.223 59.510 58.200 0.144 0.000 0.983 181 S CB -0.441 62.927 63.200 0.280 0.000 0.803 181 S HN 0.282 nan 8.310 nan 0.000 0.480 182 N N 2.711 121.428 118.700 0.028 0.000 2.166 182 N HA 0.076 4.701 4.740 -0.192 0.000 0.186 182 N C 1.956 177.427 175.510 -0.065 0.000 1.019 182 N CA 1.524 54.564 53.050 -0.018 0.000 0.856 182 N CB -0.981 37.478 38.487 -0.048 0.000 0.993 182 N HN 0.626 nan 8.380 nan 0.000 0.426 183 A N 0.510 123.206 122.820 -0.206 0.000 1.898 183 A HA -0.067 4.138 4.320 -0.192 0.000 0.216 183 A C 2.456 179.660 177.584 -0.633 0.000 1.181 183 A CA 1.280 53.072 52.037 -0.408 0.000 0.620 183 A CB -0.739 17.916 19.000 -0.575 0.000 0.819 183 A HN 0.101 nan 8.150 nan 0.000 0.442 184 V N -1.420 118.097 119.914 -0.661 0.000 2.343 184 V HA -0.288 3.717 4.120 -0.192 0.000 0.247 184 V C 2.333 178.379 176.094 -0.080 0.000 1.051 184 V CA 2.081 64.122 62.300 -0.431 0.000 1.036 184 V CB -1.101 30.634 31.823 -0.147 0.000 0.654 184 V HN 0.703 nan 8.190 nan 0.000 0.451 185 Y N 1.093 121.349 120.300 -0.074 0.000 2.128 185 Y HA -0.291 4.144 4.550 -0.193 0.000 0.284 185 Y C 2.752 178.473 175.900 -0.299 0.000 1.154 185 Y CA 2.395 60.285 58.100 -0.350 0.000 1.149 185 Y CB -0.168 37.983 38.460 -0.515 0.000 0.976 185 Y HN 0.342 nan 8.280 nan 0.000 0.505 186 E N 0.060 120.187 120.200 -0.121 0.000 2.070 186 E HA -0.332 3.902 4.350 -0.192 0.000 0.197 186 E C 2.355 178.783 176.600 -0.286 0.000 1.004 186 E CA 1.789 58.086 56.400 -0.171 0.000 0.805 186 E CB -0.340 29.311 29.700 -0.082 0.000 0.744 186 E HN 0.649 nan 8.360 nan 0.000 0.451 187 M N 0.316 119.712 119.600 -0.340 0.000 2.086 187 M HA -0.164 4.200 4.480 -0.192 0.000 0.261 187 M C 2.144 177.985 176.300 -0.765 0.000 1.067 187 M CA 1.513 56.484 55.300 -0.549 0.000 1.116 187 M CB 0.036 32.301 32.600 -0.557 0.000 1.348 187 M HN 0.086 nan 8.290 nan 0.000 0.407 188 V N 0.781 120.351 119.914 -0.574 0.000 2.358 188 V HA -0.274 3.731 4.120 -0.192 0.000 0.246 188 V C 2.347 178.246 176.094 -0.324 0.000 1.047 188 V CA 2.181 64.227 62.300 -0.422 0.000 1.035 188 V CB -0.963 30.752 31.823 -0.181 0.000 0.658 188 V HN 0.548 nan 8.190 nan 0.000 0.452 189 K N 0.546 120.673 120.400 -0.455 0.000 2.032 189 K HA -0.294 3.911 4.320 -0.192 0.000 0.209 189 K C 1.958 178.439 176.600 -0.197 0.000 1.048 189 K CA 2.299 58.353 56.287 -0.389 0.000 0.927 189 K CB -0.360 31.816 32.500 -0.541 0.000 0.712 189 K HN 0.542 nan 8.250 nan 0.000 0.441 190 D N -0.419 119.874 120.400 -0.179 0.000 2.104 190 D HA -0.201 4.323 4.640 -0.192 0.000 0.194 190 D C 1.713 178.074 176.300 0.101 0.000 0.994 190 D CA 1.346 55.317 54.000 -0.048 0.000 0.830 190 D CB -0.101 40.668 40.800 -0.052 0.000 0.959 190 D HN 0.167 nan 8.370 nan 0.000 0.452 191 F N 1.022 120.881 119.950 -0.152 0.000 2.065 191 F HA -0.125 4.285 4.527 -0.195 0.000 0.298 191 F C 2.361 178.083 175.800 -0.129 0.000 1.112 191 F CA 1.032 58.938 58.000 -0.156 0.000 1.212 191 F CB -0.859 38.004 39.000 -0.228 0.000 0.975 191 F HN 0.021 nan 8.300 nan 0.000 0.476 192 K N 0.354 120.795 120.400 0.069 0.000 2.097 192 K HA -0.148 4.057 4.320 -0.192 0.000 0.205 192 K C 1.980 178.574 176.600 -0.010 0.000 1.050 192 K CA 0.956 57.245 56.287 0.003 0.000 0.938 192 K CB -0.813 31.668 32.500 -0.031 0.000 0.718 192 K HN 0.431 nan 8.250 nan 0.000 0.442 193 Q N 0.182 119.972 119.800 -0.017 0.000 2.170 193 Q HA -0.074 4.150 4.340 -0.192 0.000 0.203 193 Q C 1.750 177.744 176.000 -0.009 0.000 0.976 193 Q CA 1.264 57.056 55.803 -0.018 0.000 0.858 193 Q CB 0.010 28.733 28.738 -0.026 0.000 0.907 193 Q HN 0.226 nan 8.270 nan 0.000 0.433 194 R N -1.162 119.338 120.500 0.000 0.000 2.334 194 R HA 0.117 4.341 4.340 -0.192 0.000 0.216 194 R C 0.720 177.003 176.300 -0.029 0.000 0.905 194 R CA 0.513 56.607 56.100 -0.010 0.000 1.064 194 R CB 0.776 31.074 30.300 -0.003 0.000 1.046 194 R HN 0.323 nan 8.270 nan 0.000 0.508 195 G N 1.424 110.207 108.800 -0.029 0.000 2.147 195 G HA2 -0.249 3.596 3.960 -0.192 0.000 0.244 195 G HA3 -0.249 3.596 3.960 -0.192 0.000 0.244 195 G C 0.201 175.057 174.900 -0.072 0.000 1.005 195 G CA 0.052 45.129 45.100 -0.038 0.000 0.713 195 G HN 0.136 nan 8.290 nan 0.000 0.515 196 V N 2.093 121.932 119.914 -0.125 0.000 2.599 196 V HA 0.250 4.255 4.120 -0.192 0.000 0.300 196 V C -0.777 175.210 176.094 -0.179 0.000 1.034 196 V CA -0.234 61.914 62.300 -0.253 0.000 1.115 196 V CB 1.025 32.478 31.823 -0.616 0.000 0.934 196 V HN 0.308 nan 8.190 nan 0.000 0.485 197 P HA 0.249 nan 4.420 nan 0.000 0.249 197 P C -0.497 176.830 177.300 0.044 0.000 1.737 197 P CA 0.330 63.424 63.100 -0.010 0.000 1.128 197 P CB 0.172 31.894 31.700 0.038 0.000 1.942 198 I N 1.526 122.071 120.570 -0.042 0.000 2.433 198 I HA 0.283 4.337 4.170 -0.192 0.000 0.292 198 I C 0.219 176.381 176.117 0.075 0.000 1.001 198 I CA -0.666 60.618 61.300 -0.027 0.000 1.119 198 I CB 2.101 39.927 38.000 -0.290 0.000 1.289 198 I HN -0.084 nan 8.210 nan 0.000 0.438 199 D N 6.104 126.595 120.400 0.153 0.000 2.423 199 D HA 0.163 4.687 4.640 -0.192 0.000 0.208 199 D C -0.242 176.141 176.300 0.139 0.000 1.068 199 D CA 0.408 54.484 54.000 0.126 0.000 0.860 199 D CB 0.552 41.424 40.800 0.120 0.000 0.992 199 D HN 0.588 nan 8.370 nan 0.000 0.504 200 c N -0.983 117.721 118.600 0.174 0.000 3.284 200 c HA 0.725 5.179 4.570 -0.192 0.000 0.338 200 c C -0.734 173.461 174.090 0.176 0.000 1.237 200 c CA -1.022 55.413 56.329 0.176 0.000 1.276 200 c CB 1.329 43.944 42.510 0.176 0.000 1.601 200 c HN -0.119 nan 8.230 nan 0.000 0.494 201 V N 1.857 121.849 119.914 0.130 0.000 2.487 201 V HA 0.790 4.794 4.120 -0.192 0.000 0.298 201 V C 0.775 176.786 176.094 -0.139 0.000 1.028 201 V CA 0.319 62.605 62.300 -0.025 0.000 0.860 201 V CB 1.723 33.453 31.823 -0.156 0.000 0.991 201 V HN 1.358 nan 8.190 nan 0.000 0.427 202 G N 3.359 112.018 108.800 -0.235 0.000 2.348 202 G HA2 0.630 4.474 3.960 -0.192 0.000 0.312 202 G HA3 0.630 4.474 3.960 -0.192 0.000 0.312 202 G C -1.154 173.465 174.900 -0.469 0.000 1.126 202 G CA -0.230 44.753 45.100 -0.196 0.000 0.865 202 G HN 0.437 nan 8.290 nan 0.000 0.474 203 F N 0.991 120.875 119.950 -0.111 0.000 2.375 203 F HA 0.309 4.720 4.527 -0.194 0.000 0.361 203 F C 1.550 177.255 175.800 -0.159 0.000 1.117 203 F CA -0.623 57.311 58.000 -0.109 0.000 1.037 203 F CB 2.169 41.143 39.000 -0.044 0.000 1.192 203 F HN 0.530 nan 8.300 nan 0.000 0.452 204 Q N 1.154 120.889 119.800 -0.109 0.000 2.084 204 Q HA -0.136 4.089 4.340 -0.192 0.000 0.202 204 Q C 0.612 176.291 176.000 -0.534 0.000 0.978 204 Q CA 1.464 57.058 55.803 -0.348 0.000 0.844 204 Q CB -0.086 28.494 28.738 -0.263 0.000 0.898 204 Q HN 0.768 nan 8.270 nan 0.000 0.426 205 S N 0.514 115.952 115.700 -0.437 0.000 3.797 205 S HA -0.113 4.242 4.470 -0.192 0.000 0.374 205 S C -0.847 173.153 174.600 -1.000 0.000 0.970 205 S CA 0.033 57.737 58.200 -0.826 0.000 1.177 205 S CB -1.478 61.474 63.200 -0.413 0.000 0.891 205 S HN 0.403 nan 8.310 nan 0.000 0.491 206 H N 0.715 119.471 119.070 -0.524 0.000 3.008 206 H HA 0.326 4.766 4.556 -0.194 0.000 0.268 206 H C 0.093 175.249 175.328 -0.287 0.000 1.323 206 H CA -0.005 55.897 56.048 -0.243 0.000 1.401 206 H CB -0.207 29.560 29.762 0.009 0.000 1.556 206 H HN 0.283 nan 8.280 nan 0.000 0.502 207 F N 2.855 122.847 119.950 0.071 0.000 2.399 207 F HA 0.193 4.606 4.527 -0.191 0.000 0.334 207 F C 0.840 176.647 175.800 0.013 0.000 1.097 207 F CA -0.632 57.364 58.000 -0.006 0.000 1.076 207 F CB 1.123 40.047 39.000 -0.127 0.000 1.162 207 F HN 0.554 nan 8.300 nan 0.000 0.495 208 N N -2.133 116.695 118.700 0.213 0.000 3.277 208 N HA 0.219 4.843 4.740 -0.192 0.000 0.278 208 N C 0.172 175.730 175.510 0.080 0.000 1.544 208 N CA -0.256 52.861 53.050 0.111 0.000 0.869 208 N CB 0.460 38.988 38.487 0.068 0.000 1.584 208 N HN 0.262 nan 8.380 nan 0.000 0.564 209 S N -0.753 114.975 115.700 0.047 0.000 2.400 209 S HA -0.154 4.200 4.470 -0.192 0.000 0.232 209 S C 0.774 175.396 174.600 0.037 0.000 1.025 209 S CA 1.136 59.355 58.200 0.032 0.000 0.993 209 S CB -0.734 62.478 63.200 0.020 0.000 0.808 209 S HN 0.558 nan 8.310 nan 0.000 0.478 210 N N 1.206 119.933 118.700 0.046 0.000 2.416 210 N HA 0.132 4.756 4.740 -0.192 0.000 0.177 210 N C -0.212 175.343 175.510 0.075 0.000 1.036 210 N CA 0.553 53.633 53.050 0.050 0.000 0.901 210 N CB 0.130 38.643 38.487 0.044 0.000 0.976 210 N HN 0.364 nan 8.380 nan 0.000 0.444 211 S N 1.979 117.742 115.700 0.104 0.000 2.112 211 S HA 0.295 4.650 4.470 -0.192 0.000 0.151 211 S C -2.574 172.160 174.600 0.223 0.000 1.723 211 S CA -1.013 57.282 58.200 0.158 0.000 1.263 211 S CB 2.075 65.379 63.200 0.173 0.000 1.194 211 S HN 0.127 nan 8.310 nan 0.000 0.419 212 P HA 0.218 nan 4.420 nan 0.000 0.276 212 P C -0.223 176.985 177.300 -0.154 0.000 1.261 212 P CA -0.427 62.675 63.100 0.003 0.000 0.800 212 P CB 0.579 32.254 31.700 -0.043 0.000 1.066 213 V N 2.863 122.413 119.914 -0.606 0.000 2.458 213 V HA 0.048 4.053 4.120 -0.192 0.000 0.287 213 V C -1.422 174.447 176.094 -0.375 0.000 1.009 213 V CA -0.583 61.141 62.300 -0.960 0.000 1.091 213 V CB -0.684 30.517 31.823 -1.036 0.000 0.960 213 V HN 0.616 nan 8.190 nan 0.000 0.476 214 P HA 0.189 nan 4.420 nan 0.000 0.277 214 P C 0.855 178.152 177.300 -0.005 0.000 1.240 214 P CA -0.389 62.695 63.100 -0.027 0.000 0.798 214 P CB 1.092 32.841 31.700 0.082 0.000 0.979 215 S N 0.127 115.828 115.700 0.002 0.000 2.442 215 S HA -0.154 4.200 4.470 -0.192 0.000 0.236 215 S C 0.955 175.576 174.600 0.036 0.000 1.007 215 S CA 1.134 59.338 58.200 0.007 0.000 0.965 215 S CB -0.828 62.371 63.200 -0.002 0.000 0.773 215 S HN 0.629 nan 8.310 nan 0.000 0.504 216 D N -0.280 120.154 120.400 0.057 0.000 2.427 216 D HA 0.084 4.608 4.640 -0.192 0.000 0.224 216 D C 0.989 177.343 176.300 0.090 0.000 1.157 216 D CA -0.647 53.384 54.000 0.052 0.000 0.828 216 D CB -0.626 40.191 40.800 0.029 0.000 0.974 216 D HN 0.297 nan 8.370 nan 0.000 0.498 217 F N 1.790 121.712 119.950 -0.046 0.000 2.065 217 F HA -0.225 4.185 4.527 -0.195 0.000 0.298 217 F C 2.281 178.032 175.800 -0.083 0.000 1.112 217 F CA 1.942 59.908 58.000 -0.058 0.000 1.212 217 F CB -0.235 38.721 39.000 -0.072 0.000 0.975 217 F HN 0.050 nan 8.300 nan 0.000 0.476 218 Q N -0.140 119.580 119.800 -0.133 0.000 2.050 218 Q HA -0.177 4.048 4.340 -0.192 0.000 0.202 218 Q C 2.328 178.218 176.000 -0.183 0.000 0.980 218 Q CA 1.625 57.290 55.803 -0.229 0.000 0.840 218 Q CB -0.422 28.260 28.738 -0.093 0.000 0.898 218 Q HN 0.491 nan 8.270 nan 0.000 0.424 219 A N 0.898 123.660 122.820 -0.097 0.000 1.933 219 A HA -0.250 3.955 4.320 -0.192 0.000 0.218 219 A C 1.790 179.333 177.584 -0.068 0.000 1.175 219 A CA 1.816 53.812 52.037 -0.069 0.000 0.628 219 A CB -0.872 18.102 19.000 -0.043 0.000 0.814 219 A HN 0.533 nan 8.150 nan 0.000 0.444 220 N N 0.121 118.777 118.700 -0.074 0.000 2.084 220 N HA -0.100 4.525 4.740 -0.192 0.000 0.190 220 N C 1.569 177.074 175.510 -0.009 0.000 1.030 220 N CA 1.748 54.794 53.050 -0.007 0.000 0.849 220 N CB -0.414 38.088 38.487 0.026 0.000 1.012 220 N HN 0.465 nan 8.380 nan 0.000 0.423 221 L N -0.097 120.930 121.223 -0.326 0.000 2.042 221 L HA -0.206 4.018 4.340 -0.192 0.000 0.210 221 L C 2.515 179.348 176.870 -0.063 0.000 1.076 221 L CA 1.365 55.977 54.840 -0.380 0.000 0.749 221 L CB -0.622 41.066 42.059 -0.618 0.000 0.893 221 L HN 0.313 nan 8.230 nan 0.000 0.432 222 Q N 0.841 120.601 119.800 -0.067 0.000 2.084 222 Q HA -0.214 4.011 4.340 -0.192 0.000 0.202 222 Q C 2.233 178.267 176.000 0.058 0.000 0.978 222 Q CA 1.814 57.612 55.803 -0.009 0.000 0.844 222 Q CB -0.133 28.584 28.738 -0.035 0.000 0.898 222 Q HN 0.510 nan 8.270 nan 0.000 0.426 223 R N -1.377 119.163 120.500 0.065 0.000 2.115 223 R HA -0.100 4.125 4.340 -0.192 0.000 0.230 223 R C 1.800 178.203 176.300 0.172 0.000 1.111 223 R CA 1.519 57.659 56.100 0.067 0.000 0.976 223 R CB -0.750 29.495 30.300 -0.091 0.000 0.870 223 R HN 0.217 nan 8.270 nan 0.000 0.445 224 F N 1.730 121.798 119.950 0.197 0.000 2.113 224 F HA 0.056 4.468 4.527 -0.191 0.000 0.297 224 F C 2.877 178.752 175.800 0.124 0.000 1.103 224 F CA 1.440 59.574 58.000 0.223 0.000 1.248 224 F CB -0.521 38.666 39.000 0.312 0.000 0.999 224 F HN 0.164 nan 8.300 nan 0.000 0.475 225 A N -0.012 122.970 122.820 0.270 0.000 1.917 225 A HA -0.246 3.959 4.320 -0.192 0.000 0.219 225 A C 1.790 179.434 177.584 0.100 0.000 1.182 225 A CA 2.260 54.388 52.037 0.150 0.000 0.633 225 A CB -0.894 18.159 19.000 0.089 0.000 0.819 225 A HN 0.312 nan 8.150 nan 0.000 0.448 226 D N -0.274 120.177 120.400 0.086 0.000 2.350 226 D HA -0.024 4.500 4.640 -0.192 0.000 0.216 226 D C 1.540 177.856 176.300 0.028 0.000 0.968 226 D CA 0.523 54.553 54.000 0.050 0.000 0.894 226 D CB -0.223 40.604 40.800 0.046 0.000 0.909 226 D HN 0.499 nan 8.370 nan 0.000 0.520 227 L N -0.601 120.632 121.223 0.016 0.000 2.552 227 L HA 0.119 4.343 4.340 -0.192 0.000 0.227 227 L C 1.257 178.119 176.870 -0.013 0.000 1.146 227 L CA 0.454 55.264 54.840 -0.049 0.000 0.858 227 L CB -0.180 41.787 42.059 -0.153 0.000 0.969 227 L HN 0.107 nan 8.230 nan 0.000 0.451 228 G N 0.867 109.682 108.800 0.026 0.000 2.207 228 G HA2 -0.176 3.668 3.960 -0.192 0.000 0.216 228 G HA3 -0.176 3.668 3.960 -0.192 0.000 0.216 228 G C -0.087 174.845 174.900 0.054 0.000 1.053 228 G CA 0.030 45.150 45.100 0.033 0.000 0.764 228 G HN 0.227 nan 8.290 nan 0.000 0.495 229 V N -3.434 116.531 119.914 0.086 0.000 3.001 229 V HA 0.872 4.876 4.120 -0.192 0.000 0.314 229 V C -0.166 176.006 176.094 0.130 0.000 1.099 229 V CA -1.585 60.782 62.300 0.112 0.000 0.989 229 V CB 2.096 34.002 31.823 0.139 0.000 1.040 229 V HN 0.033 nan 8.190 nan 0.000 0.434 230 D N 1.789 122.267 120.400 0.130 0.000 2.339 230 D HA 0.491 5.016 4.640 -0.192 0.000 0.245 230 D C 0.074 176.476 176.300 0.171 0.000 1.115 230 D CA 0.192 54.274 54.000 0.137 0.000 0.917 230 D CB 1.831 42.716 40.800 0.141 0.000 1.192 230 D HN 0.980 nan 8.370 nan 0.000 0.428 231 V N -1.037 118.973 119.914 0.160 0.000 2.555 231 V HA 0.600 4.604 4.120 -0.192 0.000 0.302 231 V C -0.669 175.520 176.094 0.158 0.000 1.038 231 V CA -0.776 61.651 62.300 0.212 0.000 0.887 231 V CB 1.707 33.654 31.823 0.206 0.000 0.991 231 V HN 0.367 nan 8.190 nan 0.000 0.434 232 Q N 3.805 123.730 119.800 0.209 0.000 2.356 232 Q HA 0.600 4.825 4.340 -0.192 0.000 0.270 232 Q C -1.334 174.765 176.000 0.165 0.000 1.058 232 Q CA -0.905 54.986 55.803 0.146 0.000 0.802 232 Q CB 2.824 31.683 28.738 0.202 0.000 1.303 232 Q HN 0.716 nan 8.270 nan 0.000 0.444 233 I N 2.835 123.449 120.570 0.073 0.000 2.301 233 I HA 0.076 4.131 4.170 -0.192 0.000 0.292 233 I C 1.358 177.483 176.117 0.013 0.000 1.046 233 I CA 0.183 61.531 61.300 0.080 0.000 1.282 233 I CB 0.444 38.490 38.000 0.077 0.000 1.409 233 I HN 0.821 nan 8.210 nan 0.000 0.484 234 T N 1.515 116.050 114.554 -0.033 0.000 3.023 234 T HA 0.210 4.444 4.350 -0.192 0.000 0.249 234 T C 0.722 175.330 174.700 -0.153 0.000 1.050 234 T CA 0.173 62.227 62.100 -0.076 0.000 1.088 234 T CB 0.201 68.990 68.868 -0.132 0.000 0.946 234 T HN 0.577 nan 8.240 nan 0.000 0.480 235 E N 0.965 120.978 120.200 -0.311 0.000 3.428 235 E HA 0.306 4.541 4.350 -0.192 0.000 0.191 235 E C -1.001 175.385 176.600 -0.358 0.000 0.980 235 E CA -0.472 55.644 56.400 -0.473 0.000 1.305 235 E CB 0.705 29.663 29.700 -1.237 0.000 1.105 235 E HN 0.220 nan 8.360 nan 0.000 0.455 236 L N 3.106 124.270 121.223 -0.098 0.000 2.534 236 L HA 0.087 4.312 4.340 -0.192 0.000 0.271 236 L C -0.622 176.362 176.870 0.191 0.000 1.178 236 L CA 0.660 55.490 54.840 -0.015 0.000 0.907 236 L CB -0.017 42.106 42.059 0.106 0.000 1.164 236 L HN 0.123 nan 8.230 nan 0.000 0.482 237 D N 4.429 124.931 120.400 0.170 0.000 2.602 237 D HA 0.556 5.081 4.640 -0.192 0.000 0.236 237 D C -0.932 175.490 176.300 0.204 0.000 1.209 237 D CA -0.394 53.803 54.000 0.328 0.000 0.831 237 D CB 0.902 42.000 40.800 0.496 0.000 1.478 237 D HN 0.391 nan 8.370 nan 0.000 0.438 238 I N 0.531 121.210 120.570 0.181 0.000 2.531 238 I HA 0.184 4.239 4.170 -0.192 0.000 0.283 238 I C -0.254 175.953 176.117 0.150 0.000 1.083 238 I CA -0.801 60.554 61.300 0.091 0.000 1.071 238 I CB 1.748 39.619 38.000 -0.215 0.000 1.210 238 I HN 0.224 nan 8.210 nan 0.000 0.450 239 E N 4.338 124.618 120.200 0.133 0.000 2.413 239 E HA 0.478 4.713 4.350 -0.192 0.000 0.263 239 E C 0.577 177.229 176.600 0.087 0.000 1.015 239 E CA 0.413 56.877 56.400 0.106 0.000 0.916 239 E CB 0.992 30.734 29.700 0.070 0.000 0.947 239 E HN 0.879 nan 8.360 nan 0.000 0.440 240 G N 1.158 110.007 108.800 0.082 0.000 2.293 240 G HA2 0.124 3.969 3.960 -0.192 0.000 0.282 240 G HA3 0.124 3.969 3.960 -0.192 0.000 0.282 240 G C -0.952 173.992 174.900 0.072 0.000 1.299 240 G CA -0.326 44.813 45.100 0.065 0.000 1.018 240 G HN 0.835 nan 8.290 nan 0.000 0.478 241 S N -1.474 114.261 115.700 0.058 0.000 2.625 241 S HA 0.944 5.299 4.470 -0.192 0.000 0.271 241 S C 0.977 175.602 174.600 0.042 0.000 1.161 241 S CA 0.724 58.954 58.200 0.050 0.000 0.820 241 S CB 1.277 64.497 63.200 0.033 0.000 1.137 241 S HN 3.039 nan 8.310 nan 0.000 0.470 242 G N 2.050 110.869 108.800 0.033 0.000 2.574 242 G HA2 -0.321 3.524 3.960 -0.192 0.000 0.282 242 G HA3 -0.321 3.524 3.960 -0.192 0.000 0.282 242 G C 1.118 176.034 174.900 0.028 0.000 1.257 242 G CA 1.545 46.659 45.100 0.022 0.000 0.956 242 G HN 2.240 nan 8.290 nan 0.000 0.560 243 S N -0.116 115.595 115.700 0.018 0.000 2.399 243 S HA 0.136 4.491 4.470 -0.192 0.000 0.231 243 S C 2.686 177.299 174.600 0.022 0.000 1.022 243 S CA 2.344 60.554 58.200 0.017 0.000 0.983 243 S CB -0.627 62.578 63.200 0.008 0.000 0.803 243 S HN 2.103 nan 8.310 nan 0.000 0.480 244 A N 1.585 124.418 122.820 0.021 0.000 1.873 244 A HA -0.121 4.083 4.320 -0.192 0.000 0.215 244 A C 2.369 179.972 177.584 0.031 0.000 1.186 244 A CA 1.592 53.638 52.037 0.016 0.000 0.616 244 A CB -0.988 18.019 19.000 0.011 0.000 0.823 244 A HN 0.669 nan 8.150 nan 0.000 0.442 245 Q N -0.534 119.303 119.800 0.062 0.000 2.050 245 Q HA -0.119 4.105 4.340 -0.192 0.000 0.202 245 Q C 2.204 178.318 176.000 0.189 0.000 0.980 245 Q CA 1.634 57.511 55.803 0.123 0.000 0.840 245 Q CB -0.365 28.467 28.738 0.157 0.000 0.898 245 Q HN 0.585 nan 8.270 nan 0.000 0.424 246 A N 0.884 123.783 122.820 0.132 0.000 1.883 246 A HA -0.169 4.035 4.320 -0.192 0.000 0.217 246 A C 2.308 179.956 177.584 0.107 0.000 1.186 246 A CA 1.888 53.996 52.037 0.119 0.000 0.624 246 A CB -1.128 17.899 19.000 0.045 0.000 0.822 246 A HN 0.577 nan 8.150 nan 0.000 0.444 247 A N -0.071 122.781 122.820 0.054 0.000 1.933 247 A HA -0.217 3.987 4.320 -0.192 0.000 0.218 247 A C 1.886 179.470 177.584 -0.000 0.000 1.175 247 A CA 1.804 53.854 52.037 0.022 0.000 0.628 247 A CB -0.852 18.148 19.000 -0.000 0.000 0.814 247 A HN 0.724 nan 8.150 nan 0.000 0.444 248 N N -1.840 116.849 118.700 -0.018 0.000 2.120 248 N HA -0.161 4.463 4.740 -0.192 0.000 0.188 248 N C 1.557 176.989 175.510 -0.130 0.000 1.024 248 N CA 1.551 54.525 53.050 -0.127 0.000 0.852 248 N CB -0.319 38.062 38.487 -0.177 0.000 1.003 248 N HN 0.572 nan 8.380 nan 0.000 0.424 249 Y N 1.101 121.390 120.300 -0.018 0.000 2.224 249 Y HA -0.160 4.273 4.550 -0.195 0.000 0.289 249 Y C 2.665 178.577 175.900 0.019 0.000 1.146 249 Y CA 1.140 59.255 58.100 0.026 0.000 1.182 249 Y CB -0.604 37.886 38.460 0.050 0.000 0.983 249 Y HN 0.055 nan 8.280 nan 0.000 0.524 250 T N -0.129 114.510 114.554 0.143 0.000 2.684 250 T HA -0.209 4.025 4.350 -0.192 0.000 0.267 250 T C 1.885 176.616 174.700 0.052 0.000 1.036 250 T CA 1.637 63.784 62.100 0.078 0.000 1.148 250 T CB -0.192 68.700 68.868 0.039 0.000 0.863 250 T HN 0.267 nan 8.240 nan 0.000 0.436 251 K N 0.352 120.755 120.400 0.006 0.000 2.044 251 K HA -0.101 4.103 4.320 -0.192 0.000 0.210 251 K C 2.307 178.931 176.600 0.040 0.000 1.049 251 K CA 1.242 57.520 56.287 -0.015 0.000 0.927 251 K CB -0.474 31.961 32.500 -0.107 0.000 0.713 251 K HN 0.168 nan 8.250 nan 0.000 0.443 252 V N 0.770 120.692 119.914 0.014 0.000 2.307 252 V HA -0.200 3.804 4.120 -0.192 0.000 0.245 252 V C 2.270 178.500 176.094 0.226 0.000 1.045 252 V CA 1.412 63.793 62.300 0.135 0.000 1.024 252 V CB -0.216 31.620 31.823 0.021 0.000 0.651 252 V HN 0.086 nan 8.190 nan 0.000 0.449 253 V N 0.593 120.618 119.914 0.185 0.000 2.295 253 V HA -0.234 3.770 4.120 -0.192 0.000 0.246 253 V C 2.357 178.517 176.094 0.111 0.000 1.049 253 V CA 2.092 64.497 62.300 0.174 0.000 1.024 253 V CB -0.937 30.997 31.823 0.185 0.000 0.648 253 V HN 0.535 nan 8.190 nan 0.000 0.447 254 N N 0.750 119.502 118.700 0.087 0.000 2.061 254 N HA -0.172 4.452 4.740 -0.192 0.000 0.193 254 N C 1.906 177.443 175.510 0.046 0.000 1.030 254 N CA 1.881 54.963 53.050 0.054 0.000 0.856 254 N CB -0.683 37.828 38.487 0.040 0.000 1.023 254 N HN 0.497 nan 8.380 nan 0.000 0.424 255 A N 0.383 123.250 122.820 0.079 0.000 1.883 255 A HA -0.194 4.011 4.320 -0.192 0.000 0.217 255 A C 2.733 180.287 177.584 -0.050 0.000 1.186 255 A CA 1.702 53.755 52.037 0.027 0.000 0.624 255 A CB -1.339 17.735 19.000 0.122 0.000 0.822 255 A HN 0.513 nan 8.150 nan 0.000 0.444 256 c N -1.023 117.574 118.600 -0.006 0.000 2.432 256 c HA -0.059 4.396 4.570 -0.192 0.000 0.277 256 c C 2.464 176.535 174.090 -0.032 0.000 1.249 256 c CA 1.344 57.646 56.329 -0.046 0.000 1.725 256 c CB -1.476 41.030 42.510 -0.006 0.000 2.028 256 c HN 0.500 nan 8.230 nan 0.000 0.477 257 L N 1.281 122.505 121.223 0.001 0.000 2.376 257 L HA 0.115 4.339 4.340 -0.192 0.000 0.219 257 L C 2.535 179.401 176.870 -0.007 0.000 1.133 257 L CA 1.661 56.502 54.840 0.002 0.000 0.816 257 L CB -0.732 41.338 42.059 0.019 0.000 0.933 257 L HN 0.448 nan 8.230 nan 0.000 0.449 258 A N -1.665 121.145 122.820 -0.016 0.000 2.218 258 A HA 0.214 4.419 4.320 -0.192 0.000 0.209 258 A C 0.700 178.265 177.584 -0.033 0.000 1.168 258 A CA 0.109 52.133 52.037 -0.021 0.000 0.804 258 A CB -0.008 18.980 19.000 -0.021 0.000 0.834 258 A HN 0.051 nan 8.150 nan 0.000 0.482 259 V N 1.289 121.175 119.914 -0.045 0.000 2.357 259 V HA 0.155 4.160 4.120 -0.192 0.000 0.284 259 V C 1.620 177.699 176.094 -0.024 0.000 1.018 259 V CA 0.257 62.529 62.300 -0.047 0.000 0.841 259 V CB 0.869 32.639 31.823 -0.088 0.000 0.991 259 V HN 0.620 nan 8.190 nan 0.000 0.437 260 T N 1.849 116.398 114.554 -0.008 0.000 2.881 260 T HA -0.125 4.109 4.350 -0.192 0.000 0.270 260 T C 1.319 176.028 174.700 0.015 0.000 1.068 260 T CA 1.051 63.154 62.100 0.005 0.000 1.131 260 T CB -0.111 68.763 68.868 0.011 0.000 0.871 260 T HN 0.571 nan 8.240 nan 0.000 0.479 261 R N -0.282 120.230 120.500 0.019 0.000 2.427 261 R HA 0.312 4.536 4.340 -0.192 0.000 0.262 261 R C 0.167 176.488 176.300 0.036 0.000 0.943 261 R CA -0.321 55.803 56.100 0.040 0.000 1.081 261 R CB -0.185 30.150 30.300 0.059 0.000 1.166 261 R HN 0.360 nan 8.270 nan 0.000 0.534 262 c N 2.435 121.033 118.600 -0.003 0.000 2.383 262 c HA 0.127 4.582 4.570 -0.192 0.000 0.350 262 c C 1.965 176.028 174.090 -0.044 0.000 1.173 262 c CA -0.226 56.085 56.329 -0.030 0.000 1.645 262 c CB -0.517 41.946 42.510 -0.078 0.000 2.221 262 c HN 0.552 nan 8.230 nan 0.000 0.528 263 T N 2.014 116.550 114.554 -0.030 0.000 3.081 263 T HA 0.443 4.678 4.350 -0.192 0.000 0.250 263 T C 0.738 175.234 174.700 -0.340 0.000 1.100 263 T CA 0.491 62.569 62.100 -0.038 0.000 1.038 263 T CB 0.160 69.113 68.868 0.141 0.000 0.962 263 T HN 1.224 nan 8.240 nan 0.000 0.516 264 G N 0.301 108.766 108.800 -0.557 0.000 2.387 264 G HA2 0.519 4.364 3.960 -0.192 0.000 0.294 264 G HA3 0.519 4.364 3.960 -0.192 0.000 0.294 264 G C -2.118 172.336 174.900 -0.744 0.000 1.509 264 G CA -1.099 43.256 45.100 -1.241 0.000 0.806 264 G HN 0.312 nan 8.290 nan 0.000 0.546 265 I N 0.500 120.646 120.570 -0.705 0.000 2.498 265 I HA 0.526 4.580 4.170 -0.192 0.000 0.290 265 I C -0.415 175.413 176.117 -0.483 0.000 1.032 265 I CA -0.703 60.297 61.300 -0.499 0.000 1.073 265 I CB 2.766 40.407 38.000 -0.598 0.000 1.251 265 I HN 0.363 nan 8.210 nan 0.000 0.426 266 T N 5.187 119.633 114.554 -0.179 0.000 2.812 266 T HA 0.441 4.676 4.350 -0.192 0.000 0.282 266 T C -0.253 174.462 174.700 0.025 0.000 0.990 266 T CA -0.549 61.523 62.100 -0.047 0.000 0.960 266 T CB 1.707 70.629 68.868 0.091 0.000 0.948 266 T HN 0.391 nan 8.240 nan 0.000 0.438 267 V N 1.105 121.086 119.914 0.112 0.000 2.644 267 V HA 0.468 4.472 4.120 -0.192 0.000 0.295 267 V C 0.243 176.500 176.094 0.272 0.000 1.053 267 V CA -1.075 61.388 62.300 0.272 0.000 0.987 267 V CB 1.211 33.302 31.823 0.447 0.000 1.006 267 V HN 1.014 nan 8.190 nan 0.000 0.472 268 W N 4.848 126.188 121.300 0.066 0.000 1.395 268 W HA 0.557 5.095 4.660 -0.204 0.000 0.451 268 W C 0.529 177.092 176.519 0.072 0.000 0.619 268 W CA 0.486 57.837 57.345 0.011 0.000 2.212 268 W CB 0.035 29.509 29.460 0.024 0.000 1.537 268 W HN 1.233 nan 8.180 nan 0.000 0.275 269 G N -0.063 108.673 108.800 -0.107 0.000 2.335 269 G HA2 -0.128 3.717 3.960 -0.192 0.000 0.592 269 G HA3 -0.128 3.717 3.960 -0.192 0.000 0.592 269 G C -0.456 174.448 174.900 0.006 0.000 1.442 269 G CA -0.701 44.348 45.100 -0.084 0.000 0.976 269 G HN -0.012 nan 8.290 nan 0.000 0.652 270 V N -0.298 119.626 119.914 0.017 0.000 2.446 270 V HA 0.295 4.300 4.120 -0.192 0.000 0.244 270 V C 1.615 177.837 176.094 0.213 0.000 1.039 270 V CA 2.413 64.738 62.300 0.042 0.000 1.045 270 V CB 0.456 32.130 31.823 -0.249 0.000 0.681 270 V HN 1.213 nan 8.190 nan 0.000 0.459 271 T N -1.912 112.736 114.554 0.156 0.000 2.912 271 T HA 0.242 4.477 4.350 -0.192 0.000 0.299 271 T C 0.299 175.005 174.700 0.009 0.000 1.052 271 T CA -0.559 61.551 62.100 0.017 0.000 0.996 271 T CB 1.622 70.264 68.868 -0.377 0.000 1.070 271 T HN 0.127 nan 8.240 nan 0.000 0.465 272 D N 2.216 122.615 120.400 -0.001 0.000 2.172 272 D HA -0.116 4.408 4.640 -0.192 0.000 0.196 272 D C 1.873 178.141 176.300 -0.053 0.000 0.999 272 D CA 1.198 55.206 54.000 0.013 0.000 0.856 272 D CB 0.198 40.997 40.800 -0.002 0.000 0.934 272 D HN 0.556 nan 8.370 nan 0.000 0.453 273 K N -0.530 119.731 120.400 -0.232 0.000 2.107 273 K HA -0.197 4.007 4.320 -0.192 0.000 0.211 273 K C 0.927 177.394 176.600 -0.222 0.000 1.049 273 K CA 1.193 57.252 56.287 -0.380 0.000 0.927 273 K CB -0.077 31.917 32.500 -0.843 0.000 0.714 273 K HN 0.305 nan 8.250 nan 0.000 0.452 274 Y N -0.550 119.747 120.300 -0.005 0.000 2.612 274 Y HA 0.204 4.638 4.550 -0.193 0.000 0.250 274 Y C 0.498 176.464 175.900 0.109 0.000 1.175 274 Y CA -0.893 57.223 58.100 0.028 0.000 1.205 274 Y CB 0.179 38.613 38.460 -0.044 0.000 1.201 274 Y HN -0.149 nan 8.280 nan 0.000 0.532 275 S N 1.340 117.194 115.700 0.257 0.000 2.560 275 S HA -0.056 4.299 4.470 -0.192 0.000 0.284 275 S C 1.275 176.104 174.600 0.381 0.000 1.327 275 S CA -0.356 58.036 58.200 0.320 0.000 1.055 275 S CB 0.346 63.720 63.200 0.290 0.000 0.868 275 S HN 0.574 nan 8.310 nan 0.000 0.506 276 W N 5.876 127.275 121.300 0.165 0.000 2.611 276 W HA 0.133 4.684 4.660 -0.182 0.000 0.251 276 W C 0.182 176.768 176.519 0.112 0.000 1.265 276 W CA 0.149 57.584 57.345 0.150 0.000 1.295 276 W CB -0.651 28.930 29.460 0.202 0.000 1.129 276 W HN 0.544 nan 8.180 nan 0.000 0.630 277 R N 1.700 122.198 120.500 -0.003 0.000 2.989 277 R HA 0.074 4.299 4.340 -0.192 0.000 0.340 277 R C 1.709 178.018 176.300 0.015 0.000 1.205 277 R CA 0.673 56.673 56.100 -0.167 0.000 1.235 277 R CB -0.138 29.993 30.300 -0.283 0.000 1.394 277 R HN 0.246 nan 8.270 nan 0.000 0.598 278 S N -0.980 114.754 115.700 0.056 0.000 2.400 278 S HA -0.120 4.234 4.470 -0.192 0.000 0.232 278 S C 1.896 176.517 174.600 0.035 0.000 1.025 278 S CA 1.411 59.650 58.200 0.066 0.000 0.993 278 S CB -0.123 63.118 63.200 0.069 0.000 0.808 278 S HN 0.461 nan 8.310 nan 0.000 0.478 279 G N 0.857 109.664 108.800 0.011 0.000 2.509 279 G HA2 0.210 4.054 3.960 -0.192 0.000 0.218 279 G HA3 0.210 4.054 3.960 -0.192 0.000 0.218 279 G C 1.177 176.083 174.900 0.011 0.000 1.124 279 G CA 0.399 45.502 45.100 0.005 0.000 0.776 279 G HN 0.677 nan 8.290 nan 0.000 0.547 280 G N 0.329 109.138 108.800 0.016 0.000 3.042 280 G HA2 0.226 4.070 3.960 -0.192 0.000 0.212 280 G HA3 0.226 4.070 3.960 -0.192 0.000 0.212 280 G C 0.927 175.868 174.900 0.069 0.000 1.166 280 G CA 0.788 45.909 45.100 0.035 0.000 0.767 280 G HN 0.934 nan 8.290 nan 0.000 0.546 281 T N -0.531 114.065 114.554 0.070 0.000 3.290 281 T HA -0.170 4.065 4.350 -0.192 0.000 0.422 281 T C -1.097 173.683 174.700 0.133 0.000 0.771 281 T CA 0.740 62.890 62.100 0.083 0.000 2.100 281 T CB -1.153 67.748 68.868 0.054 0.000 1.676 281 T HN 0.402 nan 8.240 nan 0.000 0.613 282 P HA 0.419 nan 4.420 nan 0.000 0.268 282 P C 0.499 178.018 177.300 0.364 0.000 1.329 282 P CA -0.318 62.939 63.100 0.261 0.000 0.899 282 P CB 0.442 32.302 31.700 0.266 0.000 1.378 283 L N -1.162 120.234 121.223 0.289 0.000 2.464 283 L HA 0.425 4.650 4.340 -0.192 0.000 0.264 283 L C 1.880 178.832 176.870 0.137 0.000 1.062 283 L CA -1.077 53.940 54.840 0.295 0.000 0.935 283 L CB 0.494 42.725 42.059 0.286 0.000 1.603 283 L HN -0.312 nan 8.230 nan 0.000 0.528 284 L N -0.804 120.490 121.223 0.118 0.000 2.477 284 L HA 0.203 4.428 4.340 -0.192 0.000 0.220 284 L C -0.440 176.232 176.870 -0.330 0.000 1.106 284 L CA 0.512 55.283 54.840 -0.115 0.000 0.851 284 L CB 0.131 42.159 42.059 -0.052 0.000 0.994 284 L HN 0.222 nan 8.230 nan 0.000 0.462 285 F N 0.361 120.344 119.950 0.055 0.000 2.520 285 F HA 0.255 4.667 4.527 -0.193 0.000 0.322 285 F C 0.371 176.124 175.800 -0.080 0.000 1.103 285 F CA -1.686 56.300 58.000 -0.023 0.000 0.926 285 F CB 1.228 40.231 39.000 0.005 0.000 1.154 285 F HN -0.068 nan 8.300 nan 0.000 0.453 286 D N 0.936 121.363 120.400 0.044 0.000 2.398 286 D HA 0.169 4.694 4.640 -0.192 0.000 0.264 286 D C 1.530 177.723 176.300 -0.179 0.000 1.263 286 D CA -0.285 53.687 54.000 -0.046 0.000 1.037 286 D CB 0.004 40.781 40.800 -0.040 0.000 1.101 286 D HN 0.591 nan 8.370 nan 0.000 0.551 287 G N -1.428 107.256 108.800 -0.194 0.000 2.498 287 G HA2 -0.168 3.676 3.960 -0.192 0.000 0.219 287 G HA3 -0.168 3.676 3.960 -0.192 0.000 0.219 287 G C 0.593 175.280 174.900 -0.355 0.000 1.119 287 G CA 0.466 45.382 45.100 -0.307 0.000 0.766 287 G HN 0.532 nan 8.290 nan 0.000 0.552 288 D N -0.645 119.634 120.400 -0.202 0.000 2.424 288 D HA 0.153 4.677 4.640 -0.192 0.000 0.220 288 D C -0.097 176.266 176.300 0.104 0.000 1.150 288 D CA -0.566 53.409 54.000 -0.041 0.000 0.831 288 D CB 0.118 40.928 40.800 0.017 0.000 0.981 288 D HN 0.394 nan 8.370 nan 0.000 0.500 289 Y N -0.402 119.910 120.300 0.020 0.000 4.272 289 Y HA -0.267 4.167 4.550 -0.194 0.000 0.232 289 Y C 0.234 176.235 175.900 0.168 0.000 1.149 289 Y CA 0.086 58.207 58.100 0.035 0.000 1.961 289 Y CB -2.465 35.931 38.460 -0.106 0.000 1.611 289 Y HN 0.067 nan 8.280 nan 0.000 0.682 290 N N 1.621 120.454 118.700 0.221 0.000 2.498 290 N HA 0.230 4.855 4.740 -0.192 0.000 0.287 290 N C 0.104 175.661 175.510 0.078 0.000 1.097 290 N CA -0.641 52.501 53.050 0.153 0.000 0.973 290 N CB 0.829 39.343 38.487 0.046 0.000 1.153 290 N HN 0.220 nan 8.380 nan 0.000 0.472 291 K N 1.796 122.125 120.400 -0.117 0.000 2.484 291 K HA 0.017 4.221 4.320 -0.192 0.000 0.280 291 K C 0.217 176.645 176.600 -0.287 0.000 1.013 291 K CA 0.493 56.460 56.287 -0.534 0.000 1.029 291 K CB 0.650 32.798 32.500 -0.587 0.000 0.902 291 K HN 0.281 nan 8.250 nan 0.000 0.481 292 K N 3.345 123.569 120.400 -0.293 0.000 2.132 292 K HA 0.151 4.355 4.320 -0.192 0.000 0.241 292 K C -1.799 174.749 176.600 -0.087 0.000 1.000 292 K CA -2.055 54.148 56.287 -0.140 0.000 0.911 292 K CB 0.702 33.132 32.500 -0.117 0.000 1.093 292 K HN 0.168 nan 8.250 nan 0.000 0.460 293 P HA -0.254 nan 4.420 nan 0.000 0.217 293 P C 0.774 178.045 177.300 -0.047 0.000 1.148 293 P CA 1.440 64.521 63.100 -0.032 0.000 0.828 293 P CB 0.088 31.780 31.700 -0.012 0.000 0.783 294 A N -1.301 121.478 122.820 -0.070 0.000 1.908 294 A HA -0.258 3.946 4.320 -0.192 0.000 0.218 294 A C 2.288 179.707 177.584 -0.275 0.000 1.181 294 A CA 1.706 53.649 52.037 -0.157 0.000 0.627 294 A CB -1.928 16.934 19.000 -0.230 0.000 0.818 294 A HN 0.198 nan 8.150 nan 0.000 0.445 295 Y N 1.227 121.296 120.300 -0.385 0.000 2.145 295 Y HA -0.248 4.185 4.550 -0.194 0.000 0.286 295 Y C 1.937 177.659 175.900 -0.296 0.000 1.145 295 Y CA 2.129 59.971 58.100 -0.431 0.000 1.148 295 Y CB -0.220 37.877 38.460 -0.605 0.000 0.981 295 Y HN 0.365 nan 8.280 nan 0.000 0.507 296 D N 0.259 120.626 120.400 -0.056 0.000 2.123 296 D HA -0.221 4.304 4.640 -0.192 0.000 0.196 296 D C 2.284 178.488 176.300 -0.158 0.000 0.992 296 D CA 1.601 55.557 54.000 -0.073 0.000 0.833 296 D CB -0.669 40.123 40.800 -0.012 0.000 0.954 296 D HN 0.509 nan 8.370 nan 0.000 0.455 297 A N 0.634 123.375 122.820 -0.132 0.000 1.898 297 A HA -0.119 4.086 4.320 -0.192 0.000 0.216 297 A C 2.576 180.084 177.584 -0.126 0.000 1.181 297 A CA 1.158 53.141 52.037 -0.090 0.000 0.620 297 A CB -0.755 18.232 19.000 -0.022 0.000 0.819 297 A HN 0.138 nan 8.150 nan 0.000 0.442 298 V N -0.254 119.528 119.914 -0.219 0.000 2.255 298 V HA -0.253 3.752 4.120 -0.192 0.000 0.247 298 V C 2.515 178.414 176.094 -0.325 0.000 1.051 298 V CA 2.099 64.254 62.300 -0.242 0.000 1.018 298 V CB -0.793 30.803 31.823 -0.378 0.000 0.641 298 V HN 0.601 nan 8.190 nan 0.000 0.445 299 L N 0.789 121.711 121.223 -0.501 0.000 2.046 299 L HA -0.100 4.124 4.340 -0.192 0.000 0.208 299 L C 2.425 179.161 176.870 -0.224 0.000 1.077 299 L CA 2.410 56.991 54.840 -0.432 0.000 0.747 299 L CB -0.900 40.846 42.059 -0.522 0.000 0.896 299 L HN 0.234 nan 8.230 nan 0.000 0.432 300 A N -0.764 121.953 122.820 -0.172 0.000 2.019 300 A HA -0.055 4.150 4.320 -0.192 0.000 0.219 300 A C 2.356 179.898 177.584 -0.070 0.000 1.164 300 A CA 1.599 53.578 52.037 -0.097 0.000 0.644 300 A CB -0.962 17.995 19.000 -0.072 0.000 0.805 300 A HN 0.569 nan 8.150 nan 0.000 0.449 301 A N -0.833 121.945 122.820 -0.070 0.000 2.021 301 A HA 0.383 4.588 4.320 -0.192 0.000 0.216 301 A C 1.221 178.793 177.584 -0.021 0.000 1.163 301 A CA 0.097 52.117 52.037 -0.029 0.000 0.676 301 A CB -0.280 18.721 19.000 0.003 0.000 0.818 301 A HN 0.441 nan 8.150 nan 0.000 0.453 302 L N 0.000 121.193 121.223 -0.049 0.000 2.949 302 L HA 0.000 4.225 4.340 -0.192 0.000 0.249 302 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 302 L CB 0.000 42.018 42.059 -0.069 0.000 0.961 302 L HN 0.000 nan 8.230 nan 0.000 0.502