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 1knx_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKKLLVKELI EQFQDCVNLI DGHTNTSNVI RVPGLKRVVF EMLGLFSSQI DATA SEQUENCE GSVAILGKRE FGFLSQKTLV EQQQILHNLL KLNPPAIILT KSFTDPTVLL DATA SEQUENCE QVNQTYQVPI LKTDFFSTEL SFTVETYINE QFATVAQIHG VLLEVFGVGV DATA SEQUENCE LLTGRSGIGK SECALDLINK NHLFVGDDAI EIYRLGNRLF GRAQEVAKKF DATA SEQUENCE MEIRGLGIIN VERFYGLQIT KQRTEIQLMV NLLSLEKQXT VTFERLGTEL DATA SEQUENCE KKQRLLGVDL SFYEIPISPG RKTSEIIESA VIDFKLKHSG YNSALDFIEN DATA SEQUENCE QKAILKRKKD E 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.227 176.300 -0.122 0.000 1.140 1 M CA 0.000 55.227 55.300 -0.122 0.000 0.988 1 M CB 0.000 32.494 32.600 -0.177 0.000 1.302 2 K N 1.911 122.229 120.400 -0.137 0.000 2.489 2 K HA 0.537 4.857 4.320 -0.000 0.000 0.278 2 K C 0.031 176.553 176.600 -0.130 0.000 1.000 2 K CA 0.739 56.961 56.287 -0.110 0.000 1.012 2 K CB -0.246 32.191 32.500 -0.105 0.000 0.903 2 K HN 0.829 nan 8.250 nan 0.000 0.485 3 K N 2.226 122.581 120.400 -0.075 0.000 2.412 3 K HA 0.431 4.751 4.320 -0.000 0.000 0.281 3 K C 0.080 176.649 176.600 -0.051 0.000 1.027 3 K CA -0.252 56.004 56.287 -0.052 0.000 0.989 3 K CB 0.325 32.818 32.500 -0.013 0.000 0.935 3 K HN 0.707 nan 8.250 nan 0.000 0.475 4 L N 4.282 125.482 121.223 -0.040 0.000 2.257 4 L HA 0.442 4.782 4.340 -0.000 0.000 0.290 4 L C -0.657 176.252 176.870 0.066 0.000 1.044 4 L CA -0.693 54.150 54.840 0.005 0.000 0.810 4 L CB 0.585 42.656 42.059 0.019 0.000 1.193 4 L HN 0.684 nan 8.230 nan 0.000 0.425 5 L N 4.678 125.939 121.223 0.065 0.000 2.334 5 L HA 0.336 4.676 4.340 -0.000 0.000 0.275 5 L C 1.276 178.192 176.870 0.077 0.000 1.036 5 L CA -0.821 54.056 54.840 0.063 0.000 0.807 5 L CB 1.820 43.906 42.059 0.044 0.000 1.231 5 L HN 0.397 nan 8.230 nan 0.000 0.438 6 V N 1.714 121.663 119.914 0.058 0.000 2.287 6 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 6 V C 2.421 178.541 176.094 0.044 0.000 1.053 6 V CA 2.384 64.713 62.300 0.049 0.000 1.027 6 V CB -0.925 30.910 31.823 0.019 0.000 0.646 6 V HN 0.961 nan 8.190 nan 0.000 0.447 7 K N 0.010 120.431 120.400 0.034 0.000 2.152 7 K HA -0.230 4.090 4.320 -0.000 0.000 0.206 7 K C 2.007 178.629 176.600 0.036 0.000 1.048 7 K CA 1.750 58.053 56.287 0.026 0.000 0.933 7 K CB -0.341 32.172 32.500 0.022 0.000 0.721 7 K HN 0.315 nan 8.250 nan 0.000 0.447 8 E N 1.429 121.662 120.200 0.056 0.000 2.106 8 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 8 E C 1.933 178.585 176.600 0.087 0.000 0.984 8 E CA 0.694 57.135 56.400 0.069 0.000 0.806 8 E CB -0.121 29.638 29.700 0.099 0.000 0.750 8 E HN 0.404 nan 8.360 nan 0.000 0.458 9 L N 0.408 121.710 121.223 0.132 0.000 2.027 9 L HA -0.154 4.186 4.340 -0.000 0.000 0.206 9 L C 2.415 179.364 176.870 0.132 0.000 1.074 9 L CA 1.043 55.989 54.840 0.175 0.000 0.745 9 L CB -0.273 41.889 42.059 0.172 0.000 0.898 9 L HN 0.145 nan 8.230 nan 0.000 0.433 10 I N -0.283 120.328 120.570 0.068 0.000 2.335 10 I HA -0.330 3.840 4.170 -0.000 0.000 0.251 10 I C 2.469 178.596 176.117 0.016 0.000 1.129 10 I CA 1.235 62.559 61.300 0.039 0.000 1.402 10 I CB -0.265 37.736 38.000 0.002 0.000 1.069 10 I HN 0.398 nan 8.210 nan 0.000 0.424 11 E N 0.677 120.869 120.200 -0.014 0.000 2.047 11 E HA -0.229 4.121 4.350 -0.000 0.000 0.191 11 E C 2.025 178.533 176.600 -0.154 0.000 0.987 11 E CA 0.930 57.293 56.400 -0.062 0.000 0.799 11 E CB 0.141 29.811 29.700 -0.051 0.000 0.752 11 E HN 0.385 nan 8.360 nan 0.000 0.449 12 Q N -0.870 118.776 119.800 -0.256 0.000 2.500 12 Q HA -0.100 4.240 4.340 -0.000 0.000 0.213 12 Q C 0.181 175.616 176.000 -0.942 0.000 0.974 12 Q CA 0.907 56.332 55.803 -0.630 0.000 0.918 12 Q CB 0.116 28.252 28.738 -1.002 0.000 0.980 12 Q HN 0.310 nan 8.270 nan 0.000 0.505 13 F N -0.671 119.168 119.950 -0.185 0.000 2.671 13 F HA 0.223 4.750 4.527 -0.000 0.000 0.384 13 F C 1.062 176.779 175.800 -0.140 0.000 1.351 13 F CA -0.390 57.519 58.000 -0.151 0.000 1.151 13 F CB 0.414 39.324 39.000 -0.149 0.000 1.147 13 F HN -0.086 nan 8.300 nan 0.000 0.513 14 Q N 0.617 120.402 119.800 -0.025 0.000 2.439 14 Q HA -0.171 4.169 4.340 -0.000 0.000 0.211 14 Q C 1.629 177.596 176.000 -0.056 0.000 0.978 14 Q CA 1.500 57.280 55.803 -0.039 0.000 0.897 14 Q CB -0.110 28.598 28.738 -0.050 0.000 0.956 14 Q HN 0.555 nan 8.270 nan 0.000 0.483 15 D N -0.242 120.123 120.400 -0.058 0.000 2.249 15 D HA -0.099 4.541 4.640 -0.000 0.000 0.205 15 D C 1.461 177.660 176.300 -0.167 0.000 0.962 15 D CA 0.919 54.870 54.000 -0.082 0.000 0.860 15 D CB -0.069 40.701 40.800 -0.049 0.000 0.955 15 D HN 0.434 nan 8.370 nan 0.000 0.505 16 C N -0.531 118.638 119.300 -0.218 0.000 3.512 16 C HA 0.674 5.134 4.460 -0.000 0.000 0.276 16 C C -0.108 174.675 174.990 -0.346 0.000 1.592 16 C CA -0.761 57.974 59.018 -0.471 0.000 1.803 16 C CB -0.419 26.675 27.740 -1.077 0.000 2.996 16 C HN -0.025 nan 8.230 nan 0.000 0.590 17 V N 2.573 122.379 119.914 -0.181 0.000 2.686 17 V HA 0.515 4.635 4.120 -0.000 0.000 0.306 17 V C -1.604 174.429 176.094 -0.102 0.000 1.065 17 V CA -0.172 62.043 62.300 -0.141 0.000 0.894 17 V CB 2.081 33.847 31.823 -0.094 0.000 1.004 17 V HN 0.444 nan 8.190 nan 0.000 0.424 18 N N 3.207 121.845 118.700 -0.102 0.000 2.448 18 N HA 0.552 5.292 4.740 -0.000 0.000 0.279 18 N C -0.917 174.543 175.510 -0.083 0.000 1.025 18 N CA -0.512 52.492 53.050 -0.077 0.000 0.898 18 N CB 1.991 40.438 38.487 -0.067 0.000 1.303 18 N HN 0.635 nan 8.380 nan 0.000 0.495 19 L N 3.193 124.363 121.223 -0.088 0.000 2.477 19 L HA 0.247 4.587 4.340 -0.000 0.000 0.272 19 L C 0.675 177.454 176.870 -0.152 0.000 1.157 19 L CA 0.568 55.312 54.840 -0.160 0.000 0.889 19 L CB 0.077 42.012 42.059 -0.206 0.000 1.158 19 L HN 0.786 nan 8.230 nan 0.000 0.473 20 I N -0.208 120.267 120.570 -0.159 0.000 4.227 20 I HA 0.543 4.713 4.170 -0.000 0.000 0.334 20 I C -0.237 175.869 176.117 -0.018 0.000 1.341 20 I CA -0.129 61.141 61.300 -0.050 0.000 1.123 20 I CB 0.542 38.528 38.000 -0.025 0.000 1.097 20 I HN 0.542 nan 8.210 nan 0.000 0.399 21 D N 0.211 120.495 120.400 -0.194 0.000 2.710 21 D HA 0.424 5.064 4.640 -0.000 0.000 0.276 21 D C 0.241 176.438 176.300 -0.172 0.000 1.267 21 D CA 0.548 54.510 54.000 -0.063 0.000 0.772 21 D CB 1.583 42.389 40.800 0.010 0.000 1.299 21 D HN 0.234 nan 8.370 nan 0.000 0.421 22 G N 0.832 109.640 108.800 0.013 0.000 2.295 22 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.287 22 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.287 22 G C 0.527 175.412 174.900 -0.026 0.000 1.055 22 G CA 1.158 46.264 45.100 0.010 0.000 0.922 22 G HN 0.601 nan 8.290 nan 0.000 0.503 23 H N -0.031 119.043 119.070 0.006 0.000 2.353 23 H HA -0.053 4.503 4.556 -0.000 0.000 0.300 23 H C 2.929 178.262 175.328 0.008 0.000 1.090 23 H CA 2.353 58.404 56.048 0.004 0.000 1.327 23 H CB -0.278 29.485 29.762 0.002 0.000 1.383 23 H HN 0.603 nan 8.280 nan 0.000 0.508 24 T N -1.634 113.005 114.554 0.141 0.000 3.051 24 T HA -0.076 4.274 4.350 -0.000 0.000 0.269 24 T C 1.369 176.101 174.700 0.054 0.000 1.127 24 T CA 0.975 63.123 62.100 0.080 0.000 1.107 24 T CB -0.087 68.818 68.868 0.061 0.000 0.898 24 T HN 0.301 nan 8.240 nan 0.000 0.517 25 N N 0.557 119.284 118.700 0.046 0.000 2.230 25 N HA 0.069 4.809 4.740 -0.000 0.000 0.202 25 N C 1.468 176.991 175.510 0.020 0.000 1.119 25 N CA 0.247 53.316 53.050 0.032 0.000 0.851 25 N CB 0.127 38.633 38.487 0.032 0.000 0.990 25 N HN 0.369 nan 8.380 nan 0.000 0.497 26 T N 0.703 115.267 114.554 0.016 0.000 2.969 26 T HA -0.100 4.250 4.350 -0.000 0.000 0.271 26 T C 1.538 176.249 174.700 0.018 0.000 1.127 26 T CA 1.354 63.458 62.100 0.007 0.000 1.102 26 T CB -0.151 68.721 68.868 0.007 0.000 0.855 26 T HN 0.328 nan 8.240 nan 0.000 0.536 27 S N 0.018 115.732 115.700 0.024 0.000 2.671 27 S HA 0.190 4.660 4.470 -0.000 0.000 0.220 27 S C 0.408 175.025 174.600 0.028 0.000 0.951 27 S CA -0.592 57.623 58.200 0.026 0.000 0.932 27 S CB -0.517 62.698 63.200 0.025 0.000 0.777 27 S HN 0.554 nan 8.310 nan 0.000 0.508 28 N N 1.289 120.005 118.700 0.027 0.000 2.454 28 N HA 0.210 4.950 4.740 -0.000 0.000 0.254 28 N C -0.924 174.609 175.510 0.038 0.000 1.228 28 N CA -0.179 52.889 53.050 0.030 0.000 0.900 28 N CB 0.737 39.238 38.487 0.024 0.000 1.089 28 N HN 0.060 nan 8.380 nan 0.000 0.449 29 V N 3.960 123.900 119.914 0.042 0.000 2.383 29 V HA 0.216 4.336 4.120 -0.000 0.000 0.275 29 V C 0.454 176.592 176.094 0.074 0.000 1.036 29 V CA -0.476 61.858 62.300 0.056 0.000 0.889 29 V CB 0.945 32.798 31.823 0.050 0.000 0.985 29 V HN 0.536 nan 8.190 nan 0.000 0.459 30 I N 6.461 127.097 120.570 0.109 0.000 2.311 30 I HA 0.242 4.412 4.170 -0.000 0.000 0.297 30 I C 1.418 177.680 176.117 0.242 0.000 1.131 30 I CA 0.023 61.409 61.300 0.142 0.000 1.289 30 I CB 0.342 38.452 38.000 0.182 0.000 1.446 30 I HN 0.670 nan 8.210 nan 0.000 0.524 31 R N 3.976 124.558 120.500 0.137 0.000 2.246 31 R HA 0.182 4.522 4.340 -0.000 0.000 0.199 31 R C -0.066 176.259 176.300 0.041 0.000 0.984 31 R CA 0.452 56.655 56.100 0.172 0.000 1.015 31 R CB 0.123 30.474 30.300 0.085 0.000 0.930 31 R HN 0.337 nan 8.270 nan 0.000 0.475 32 V N 3.208 122.974 119.914 -0.246 0.000 2.656 32 V HA 0.297 4.417 4.120 -0.000 0.000 0.307 32 V C -2.213 173.379 176.094 -0.837 0.000 1.051 32 V CA -2.450 59.527 62.300 -0.539 0.000 0.893 32 V CB 2.574 34.249 31.823 -0.247 0.000 0.999 32 V HN -0.024 nan 8.190 nan 0.000 0.426 33 P HA 0.395 nan 4.420 nan 0.000 0.274 33 P C 0.148 177.254 177.300 -0.323 0.000 1.256 33 P CA 0.634 63.274 63.100 -0.767 0.000 0.795 33 P CB 0.979 32.317 31.700 -0.603 0.000 1.038 34 G N -0.311 108.383 108.800 -0.178 0.000 2.721 34 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.686 34 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.686 34 G C -1.207 173.637 174.900 -0.093 0.000 1.236 34 G CA -0.846 44.188 45.100 -0.108 0.000 0.786 34 G HN 0.507 nan 8.290 nan 0.000 0.616 35 L N 2.210 123.390 121.223 -0.071 0.000 2.356 35 L HA 0.356 4.696 4.340 -0.000 0.000 0.282 35 L C 1.240 178.069 176.870 -0.067 0.000 1.132 35 L CA -0.162 54.636 54.840 -0.070 0.000 0.923 35 L CB 0.629 42.647 42.059 -0.068 0.000 1.278 35 L HN 0.616 nan 8.230 nan 0.000 0.436 36 K N 3.735 124.092 120.400 -0.072 0.000 2.451 36 K HA 0.105 4.425 4.320 -0.000 0.000 0.280 36 K C -0.171 176.392 176.600 -0.061 0.000 1.020 36 K CA -0.409 55.839 56.287 -0.066 0.000 1.008 36 K CB 0.438 32.899 32.500 -0.065 0.000 0.917 36 K HN 0.334 nan 8.250 nan 0.000 0.478 37 R N 3.227 123.689 120.500 -0.064 0.000 2.254 37 R HA 0.147 4.487 4.340 -0.000 0.000 0.318 37 R C 0.090 176.344 176.300 -0.076 0.000 1.031 37 R CA -0.457 55.601 56.100 -0.070 0.000 0.905 37 R CB 1.000 31.248 30.300 -0.086 0.000 1.050 37 R HN 0.465 nan 8.270 nan 0.000 0.456 38 V N 0.225 120.100 119.914 -0.066 0.000 2.933 38 V HA 0.130 4.250 4.120 -0.000 0.000 0.374 38 V C 1.449 177.505 176.094 -0.063 0.000 1.321 38 V CA -0.402 61.868 62.300 -0.050 0.000 1.290 38 V CB 0.069 31.877 31.823 -0.026 0.000 1.346 38 V HN 0.367 nan 8.190 nan 0.000 0.560 39 V N 0.143 119.969 119.914 -0.146 0.000 2.237 39 V HA -0.228 3.891 4.120 -0.000 0.000 0.245 39 V C 2.263 178.255 176.094 -0.170 0.000 1.046 39 V CA 2.693 64.857 62.300 -0.227 0.000 1.007 39 V CB -0.840 30.753 31.823 -0.383 0.000 0.638 39 V HN 0.578 nan 8.190 nan 0.000 0.445 40 F N 0.910 120.728 119.950 -0.219 0.000 2.115 40 F HA -0.269 4.258 4.527 -0.000 0.000 0.300 40 F C 2.726 178.492 175.800 -0.056 0.000 1.092 40 F CA 1.769 59.629 58.000 -0.233 0.000 1.245 40 F CB -0.206 38.380 39.000 -0.690 0.000 0.995 40 F HN 0.331 nan 8.300 nan 0.000 0.481 41 E N -0.079 120.212 120.200 0.152 0.000 2.158 41 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 41 E C 2.105 178.772 176.600 0.111 0.000 0.982 41 E CA 0.950 57.437 56.400 0.146 0.000 0.823 41 E CB -0.763 29.000 29.700 0.105 0.000 0.766 41 E HN 0.484 nan 8.360 nan 0.000 0.468 42 M N 0.542 120.189 119.600 0.078 0.000 2.159 42 M HA -0.038 4.442 4.480 -0.000 0.000 0.263 42 M C 1.994 178.376 176.300 0.136 0.000 1.063 42 M CA 1.200 56.561 55.300 0.102 0.000 1.110 42 M CB -0.174 32.489 32.600 0.105 0.000 1.374 42 M HN 0.032 nan 8.290 nan 0.000 0.411 43 L N -0.329 120.963 121.223 0.115 0.000 2.627 43 L HA 0.156 4.496 4.340 -0.000 0.000 0.232 43 L C 1.157 178.116 176.870 0.148 0.000 1.150 43 L CA -0.061 54.861 54.840 0.136 0.000 0.917 43 L CB -0.642 41.469 42.059 0.086 0.000 1.104 43 L HN 0.580 nan 8.230 nan 0.000 0.445 44 G N 0.221 109.110 108.800 0.149 0.000 2.203 44 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.263 44 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.263 44 G C 0.796 175.795 174.900 0.165 0.000 1.012 44 G CA 0.567 45.751 45.100 0.140 0.000 0.749 44 G HN 0.407 nan 8.290 nan 0.000 0.512 45 L N -2.172 119.204 121.223 0.255 0.000 2.249 45 L HA 0.400 4.740 4.340 -0.000 0.000 0.207 45 L C 0.947 178.024 176.870 0.344 0.000 1.090 45 L CA 0.497 55.528 54.840 0.317 0.000 0.802 45 L CB -0.010 42.349 42.059 0.500 0.000 0.947 45 L HN 0.167 nan 8.230 nan 0.000 0.453 46 F N -0.749 119.203 119.950 0.004 0.000 2.546 46 F HA 0.304 4.831 4.527 -0.000 0.000 0.320 46 F C 0.695 176.491 175.800 -0.005 0.000 1.076 46 F CA -1.389 56.581 58.000 -0.050 0.000 0.928 46 F CB 1.828 40.779 39.000 -0.082 0.000 1.189 46 F HN -0.244 nan 8.300 nan 0.000 0.465 47 S N -0.819 114.949 115.700 0.114 0.000 3.073 47 S HA 0.298 4.768 4.470 -0.000 0.000 0.252 47 S C -0.344 174.287 174.600 0.052 0.000 0.953 47 S CA -0.449 57.797 58.200 0.076 0.000 1.105 47 S CB -0.239 62.983 63.200 0.037 0.000 1.070 47 S HN 0.277 nan 8.310 nan 0.000 0.574 48 S N 2.944 118.686 115.700 0.070 0.000 2.610 48 S HA 0.429 4.898 4.470 -0.000 0.000 0.273 48 S C 0.266 174.894 174.600 0.047 0.000 1.274 48 S CA -0.660 57.567 58.200 0.045 0.000 1.023 48 S CB 0.574 63.804 63.200 0.049 0.000 0.962 48 S HN 0.447 nan 8.310 nan 0.000 0.523 49 Q N 0.980 120.799 119.800 0.031 0.000 2.524 49 Q HA 0.256 4.596 4.340 -0.000 0.000 0.246 49 Q C -0.268 175.744 176.000 0.020 0.000 1.063 49 Q CA 0.558 56.376 55.803 0.025 0.000 0.945 49 Q CB 0.279 29.030 28.738 0.021 0.000 1.292 49 Q HN 0.545 nan 8.270 nan 0.000 0.518 50 I N -0.399 120.176 120.570 0.009 0.000 2.433 50 I HA 0.332 4.502 4.170 -0.000 0.000 0.292 50 I C 0.869 176.980 176.117 -0.010 0.000 1.001 50 I CA -0.403 60.895 61.300 -0.004 0.000 1.119 50 I CB 2.039 40.031 38.000 -0.013 0.000 1.289 50 I HN 0.734 nan 8.210 nan 0.000 0.438 51 G N 3.429 112.216 108.800 -0.023 0.000 3.228 51 G HA2 0.155 4.115 3.960 -0.000 0.000 0.245 51 G HA3 0.155 4.115 3.960 -0.000 0.000 0.245 51 G C 0.229 175.099 174.900 -0.049 0.000 1.051 51 G CA 0.020 45.107 45.100 -0.022 0.000 0.809 51 G HN 0.593 nan 8.290 nan 0.000 0.531 52 S N -0.614 115.044 115.700 -0.070 0.000 2.689 52 S HA 0.673 5.143 4.470 -0.000 0.000 0.306 52 S C -0.457 174.104 174.600 -0.066 0.000 1.104 52 S CA -0.712 57.429 58.200 -0.098 0.000 0.973 52 S CB 2.141 65.257 63.200 -0.140 0.000 1.121 52 S HN 0.003 nan 8.310 nan 0.000 0.523 53 V N 1.818 121.693 119.914 -0.064 0.000 2.470 53 V HA 0.520 4.640 4.120 -0.000 0.000 0.276 53 V C 0.854 176.906 176.094 -0.070 0.000 1.040 53 V CA -0.180 62.085 62.300 -0.057 0.000 1.008 53 V CB -0.037 31.758 31.823 -0.047 0.000 0.990 53 V HN 1.082 nan 8.190 nan 0.000 0.477 54 A N 6.204 128.980 122.820 -0.073 0.000 2.322 54 A HA 0.770 5.090 4.320 -0.000 0.000 0.269 54 A C -0.422 177.107 177.584 -0.091 0.000 1.094 54 A CA -0.382 51.609 52.037 -0.076 0.000 0.807 54 A CB 0.587 19.543 19.000 -0.074 0.000 1.047 54 A HN 0.883 nan 8.150 nan 0.000 0.487 55 I N 1.019 121.539 120.570 -0.083 0.000 2.569 55 I HA 0.583 4.753 4.170 -0.000 0.000 0.296 55 I C -1.806 174.267 176.117 -0.073 0.000 1.028 55 I CA -1.022 60.225 61.300 -0.089 0.000 1.082 55 I CB 1.683 39.644 38.000 -0.065 0.000 1.264 55 I HN 0.452 nan 8.210 nan 0.000 0.429 56 L N 7.272 128.428 121.223 -0.113 0.000 2.372 56 L HA 0.747 5.087 4.340 -0.000 0.000 0.273 56 L C 0.163 177.109 176.870 0.127 0.000 0.989 56 L CA -0.031 54.783 54.840 -0.044 0.000 0.841 56 L CB 1.148 42.955 42.059 -0.419 0.000 1.225 56 L HN 0.745 nan 8.230 nan 0.000 0.414 57 G N 1.508 110.462 108.800 0.257 0.000 3.217 57 G HA2 0.315 4.275 3.960 -0.000 0.000 0.213 57 G HA3 0.315 4.275 3.960 -0.000 0.000 0.213 57 G C 0.560 175.657 174.900 0.328 0.000 1.294 57 G CA -0.319 44.943 45.100 0.269 0.000 0.987 57 G HN 0.465 nan 8.290 nan 0.000 0.584 58 K N -0.280 120.256 120.400 0.227 0.000 2.000 58 K HA -0.179 4.141 4.320 -0.000 0.000 0.218 58 K C 2.708 179.431 176.600 0.205 0.000 1.053 58 K CA 1.932 58.341 56.287 0.204 0.000 0.946 58 K CB -0.232 32.349 32.500 0.134 0.000 0.723 58 K HN 0.409 nan 8.250 nan 0.000 0.446 59 R N 0.518 121.105 120.500 0.145 0.000 2.143 59 R HA -0.228 4.112 4.340 -0.000 0.000 0.239 59 R C 2.355 178.752 176.300 0.161 0.000 1.126 59 R CA 2.448 58.614 56.100 0.110 0.000 0.927 59 R CB -0.471 29.861 30.300 0.052 0.000 0.860 59 R HN 0.305 nan 8.270 nan 0.000 0.433 60 E N -0.210 120.116 120.200 0.210 0.000 2.110 60 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 60 E C 1.618 178.405 176.600 0.312 0.000 0.988 60 E CA 1.015 57.588 56.400 0.288 0.000 0.804 60 E CB -0.258 29.636 29.700 0.324 0.000 0.745 60 E HN 0.255 nan 8.360 nan 0.000 0.458 61 F N 0.460 120.460 119.950 0.083 0.000 2.234 61 F HA 0.001 4.528 4.527 -0.000 0.000 0.299 61 F C 2.070 177.783 175.800 -0.144 0.000 1.087 61 F CA 1.593 59.429 58.000 -0.274 0.000 1.340 61 F CB -0.409 38.286 39.000 -0.507 0.000 1.031 61 F HN 0.051 nan 8.300 nan 0.000 0.500 62 G N -0.782 108.001 108.800 -0.028 0.000 2.408 62 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.215 62 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.215 62 G C 1.609 176.467 174.900 -0.070 0.000 1.156 62 G CA 0.606 45.653 45.100 -0.088 0.000 0.793 62 G HN 0.417 nan 8.290 nan 0.000 0.535 63 F N 1.468 121.355 119.950 -0.105 0.000 2.102 63 F HA 0.027 4.554 4.527 -0.000 0.000 0.298 63 F C 2.337 178.065 175.800 -0.119 0.000 1.105 63 F CA 1.170 59.120 58.000 -0.084 0.000 1.239 63 F CB -0.305 38.669 39.000 -0.042 0.000 0.991 63 F HN 0.047 nan 8.300 nan 0.000 0.474 64 L N -0.641 120.431 121.223 -0.250 0.000 2.093 64 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 64 L C 2.460 179.077 176.870 -0.422 0.000 1.085 64 L CA 1.320 55.942 54.840 -0.363 0.000 0.755 64 L CB -0.974 40.971 42.059 -0.188 0.000 0.904 64 L HN 0.004 nan 8.230 nan 0.000 0.435 65 S N -0.645 114.747 115.700 -0.513 0.000 2.493 65 S HA -0.197 4.273 4.470 -0.000 0.000 0.243 65 S C 1.854 176.267 174.600 -0.312 0.000 0.991 65 S CA 1.027 58.933 58.200 -0.489 0.000 0.957 65 S CB -0.165 62.684 63.200 -0.584 0.000 0.756 65 S HN 0.486 nan 8.310 nan 0.000 0.521 66 Q N 0.038 119.653 119.800 -0.307 0.000 2.302 66 Q HA 0.114 4.454 4.340 -0.000 0.000 0.202 66 Q C 0.296 176.151 176.000 -0.242 0.000 0.936 66 Q CA 0.534 56.193 55.803 -0.241 0.000 0.886 66 Q CB 0.273 28.873 28.738 -0.229 0.000 0.986 66 Q HN 0.201 nan 8.270 nan 0.000 0.487 67 K N 1.525 121.743 120.400 -0.303 0.000 2.090 67 K HA 0.177 4.497 4.320 -0.000 0.000 0.250 67 K C 0.372 176.875 176.600 -0.162 0.000 1.004 67 K CA -0.050 56.092 56.287 -0.241 0.000 0.919 67 K CB 0.873 33.196 32.500 -0.294 0.000 1.045 67 K HN 0.104 nan 8.250 nan 0.000 0.471 68 T N -1.592 112.894 114.554 -0.113 0.000 2.788 68 T HA 0.078 4.428 4.350 -0.000 0.000 0.287 68 T C 1.459 176.121 174.700 -0.063 0.000 1.007 68 T CA -0.732 61.322 62.100 -0.077 0.000 1.005 68 T CB 0.505 69.342 68.868 -0.052 0.000 1.012 68 T HN 0.361 nan 8.240 nan 0.000 0.530 69 L N 1.545 122.744 121.223 -0.040 0.000 1.990 69 L HA -0.094 4.246 4.340 -0.000 0.000 0.213 69 L C 2.562 179.431 176.870 -0.001 0.000 1.072 69 L CA 1.772 56.600 54.840 -0.019 0.000 0.755 69 L CB -1.185 40.871 42.059 -0.006 0.000 0.889 69 L HN 0.695 nan 8.230 nan 0.000 0.432 70 V N -0.154 119.762 119.914 0.003 0.000 2.392 70 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 70 V C 2.510 178.617 176.094 0.020 0.000 1.059 70 V CA 2.058 64.370 62.300 0.020 0.000 1.051 70 V CB -0.814 31.017 31.823 0.013 0.000 0.658 70 V HN 0.534 nan 8.190 nan 0.000 0.455 71 E N -0.075 120.120 120.200 -0.009 0.000 2.051 71 E HA -0.269 4.081 4.350 -0.000 0.000 0.192 71 E C 2.355 178.948 176.600 -0.012 0.000 0.991 71 E CA 1.500 57.888 56.400 -0.020 0.000 0.799 71 E CB -0.221 29.440 29.700 -0.065 0.000 0.748 71 E HN 0.685 nan 8.360 nan 0.000 0.449 72 Q N 0.701 120.483 119.800 -0.031 0.000 2.050 72 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 72 Q C 2.245 178.270 176.000 0.041 0.000 0.980 72 Q CA 1.331 57.126 55.803 -0.014 0.000 0.840 72 Q CB -0.163 28.554 28.738 -0.034 0.000 0.898 72 Q HN 0.353 nan 8.270 nan 0.000 0.424 73 Q N 0.097 119.934 119.800 0.062 0.000 2.181 73 Q HA -0.204 4.136 4.340 -0.000 0.000 0.205 73 Q C 2.223 178.351 176.000 0.214 0.000 0.980 73 Q CA 0.948 56.826 55.803 0.125 0.000 0.862 73 Q CB -0.038 28.794 28.738 0.156 0.000 0.905 73 Q HN 0.301 nan 8.270 nan 0.000 0.429 74 Q N 0.835 120.723 119.800 0.147 0.000 1.990 74 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 74 Q C 2.097 178.184 176.000 0.144 0.000 0.980 74 Q CA 1.376 57.264 55.803 0.142 0.000 0.832 74 Q CB -0.233 28.554 28.738 0.081 0.000 0.897 74 Q HN 0.439 nan 8.270 nan 0.000 0.427 75 I N 0.857 121.491 120.570 0.107 0.000 2.118 75 I HA -0.347 3.823 4.170 -0.000 0.000 0.241 75 I C 2.460 178.631 176.117 0.089 0.000 1.070 75 I CA 1.099 62.466 61.300 0.111 0.000 1.327 75 I CB -0.437 37.636 38.000 0.122 0.000 1.034 75 I HN 0.190 nan 8.210 nan 0.000 0.405 76 L N -0.424 120.835 121.223 0.061 0.000 2.079 76 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 76 L C 2.716 179.535 176.870 -0.085 0.000 1.081 76 L CA 1.252 56.085 54.840 -0.012 0.000 0.752 76 L CB -0.994 41.045 42.059 -0.033 0.000 0.896 76 L HN 0.393 nan 8.230 nan 0.000 0.433 77 H N 0.189 119.258 119.070 -0.002 0.000 2.389 77 H HA -0.096 4.460 4.556 -0.000 0.000 0.299 77 H C 2.123 177.415 175.328 -0.060 0.000 1.081 77 H CA 1.264 57.298 56.048 -0.022 0.000 1.345 77 H CB -0.000 29.813 29.762 0.086 0.000 1.393 77 H HN 0.375 nan 8.280 nan 0.000 0.520 78 N N 0.909 119.680 118.700 0.117 0.000 2.069 78 N HA -0.143 4.597 4.740 -0.000 0.000 0.191 78 N C 2.272 177.789 175.510 0.012 0.000 1.031 78 N CA 0.507 53.601 53.050 0.074 0.000 0.852 78 N CB -0.606 37.934 38.487 0.088 0.000 1.018 78 N HN 0.309 nan 8.380 nan 0.000 0.423 79 L N 0.929 122.139 121.223 -0.022 0.000 1.948 79 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 79 L C 2.095 178.878 176.870 -0.145 0.000 1.074 79 L CA 1.124 55.929 54.840 -0.059 0.000 0.753 79 L CB -0.498 41.528 42.059 -0.055 0.000 0.888 79 L HN 0.125 nan 8.230 nan 0.000 0.432 80 L N -0.053 120.998 121.223 -0.286 0.000 2.189 80 L HA -0.305 4.035 4.340 -0.000 0.000 0.214 80 L C 2.568 179.144 176.870 -0.490 0.000 1.097 80 L CA 1.370 55.912 54.840 -0.497 0.000 0.764 80 L CB -0.635 40.864 42.059 -0.934 0.000 0.900 80 L HN 0.355 nan 8.230 nan 0.000 0.436 81 K N 0.839 121.041 120.400 -0.330 0.000 2.209 81 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 81 K C 1.824 178.430 176.600 0.009 0.000 1.048 81 K CA 0.952 57.210 56.287 -0.048 0.000 0.940 81 K CB -0.000 32.538 32.500 0.063 0.000 0.729 81 K HN 0.338 nan 8.250 nan 0.000 0.451 82 L N 1.162 122.372 121.223 -0.023 0.000 2.599 82 L HA 0.017 4.357 4.340 -0.000 0.000 0.230 82 L C -0.243 176.629 176.870 0.004 0.000 1.141 82 L CA -0.121 54.723 54.840 0.007 0.000 0.877 82 L CB -0.510 41.555 42.059 0.010 0.000 1.009 82 L HN 0.248 nan 8.230 nan 0.000 0.447 83 N N -0.247 118.449 118.700 -0.008 0.000 2.681 83 N HA -0.101 4.639 4.740 -0.000 0.000 0.259 83 N C -2.295 173.214 175.510 -0.003 0.000 1.066 83 N CA 0.338 53.394 53.050 0.010 0.000 0.717 83 N CB -1.002 37.511 38.487 0.043 0.000 0.885 83 N HN 0.286 nan 8.380 nan 0.000 0.547 84 P HA 0.136 nan 4.420 nan 0.000 0.275 84 P C -1.497 175.792 177.300 -0.019 0.000 1.228 84 P CA -1.063 62.020 63.100 -0.028 0.000 0.786 84 P CB 0.846 32.516 31.700 -0.050 0.000 0.927 85 P HA -0.071 nan 4.420 nan 0.000 0.218 85 P C 0.347 177.639 177.300 -0.012 0.000 1.148 85 P CA 1.564 64.664 63.100 -0.001 0.000 0.822 85 P CB 0.269 31.975 31.700 0.011 0.000 0.784 86 A N -1.473 121.329 122.820 -0.031 0.000 2.540 86 A HA 0.701 5.021 4.320 -0.000 0.000 0.291 86 A C -1.727 175.814 177.584 -0.071 0.000 1.083 86 A CA -0.606 51.401 52.037 -0.049 0.000 0.650 86 A CB 0.500 19.475 19.000 -0.043 0.000 1.292 86 A HN -0.047 nan 8.150 nan 0.000 0.435 87 I N 0.679 121.192 120.570 -0.095 0.000 2.607 87 I HA 0.485 4.655 4.170 -0.000 0.000 0.290 87 I C -1.029 175.000 176.117 -0.147 0.000 1.129 87 I CA -0.310 60.915 61.300 -0.125 0.000 1.042 87 I CB 2.060 39.971 38.000 -0.148 0.000 1.242 87 I HN 0.673 nan 8.210 nan 0.000 0.421 88 I N 6.682 127.159 120.570 -0.155 0.000 2.441 88 I HA 0.494 4.664 4.170 -0.000 0.000 0.295 88 I C -1.230 174.763 176.117 -0.206 0.000 0.994 88 I CA -0.641 60.562 61.300 -0.162 0.000 1.144 88 I CB 1.356 39.276 38.000 -0.133 0.000 1.314 88 I HN 0.451 nan 8.210 nan 0.000 0.445 89 L N 6.908 128.001 121.223 -0.216 0.000 2.296 89 L HA 0.421 4.761 4.340 -0.000 0.000 0.286 89 L C 0.562 177.368 176.870 -0.107 0.000 1.023 89 L CA -0.649 54.043 54.840 -0.246 0.000 0.812 89 L CB 1.642 43.523 42.059 -0.297 0.000 1.223 89 L HN 0.634 nan 8.230 nan 0.000 0.421 90 T N -1.322 113.216 114.554 -0.027 0.000 2.698 90 T HA 0.073 4.423 4.350 -0.000 0.000 0.295 90 T C 1.020 175.713 174.700 -0.011 0.000 1.007 90 T CA -0.430 61.671 62.100 0.002 0.000 0.980 90 T CB 1.105 70.022 68.868 0.081 0.000 1.036 90 T HN 0.682 nan 8.240 nan 0.000 0.526 91 K N -0.157 120.189 120.400 -0.089 0.000 2.283 91 K HA -0.057 4.263 4.320 -0.000 0.000 0.202 91 K C 2.164 178.755 176.600 -0.016 0.000 1.048 91 K CA 0.965 57.164 56.287 -0.146 0.000 0.948 91 K CB -0.390 31.834 32.500 -0.460 0.000 0.742 91 K HN 0.565 nan 8.250 nan 0.000 0.458 92 S N 0.164 115.928 115.700 0.107 0.000 2.481 92 S HA -0.035 4.435 4.470 -0.000 0.000 0.231 92 S C 0.265 174.758 174.600 -0.177 0.000 0.996 92 S CA 0.196 58.446 58.200 0.082 0.000 0.942 92 S CB -0.106 63.207 63.200 0.188 0.000 0.768 92 S HN 0.254 nan 8.310 nan 0.000 0.520 93 F N 3.368 123.131 119.950 -0.312 0.000 2.451 93 F HA 0.157 4.684 4.527 -0.000 0.000 0.356 93 F C 1.633 177.015 175.800 -0.696 0.000 1.178 93 F CA -0.485 57.158 58.000 -0.594 0.000 1.210 93 F CB 0.166 39.047 39.000 -0.197 0.000 1.504 93 F HN 0.081 nan 8.300 nan 0.000 0.598 94 T N -1.111 112.765 114.554 -1.129 0.000 3.023 94 T HA -0.027 4.323 4.350 -0.000 0.000 0.266 94 T C 0.357 174.882 174.700 -0.292 0.000 1.093 94 T CA 0.454 62.226 62.100 -0.547 0.000 1.129 94 T CB -0.061 68.572 68.868 -0.391 0.000 0.899 94 T HN 0.356 nan 8.240 nan 0.000 0.491 95 D N 2.089 122.317 120.400 -0.286 0.000 2.440 95 D HA 0.319 4.959 4.640 -0.000 0.000 0.252 95 D C -2.195 174.268 176.300 0.272 0.000 1.180 95 D CA -2.349 51.716 54.000 0.109 0.000 0.894 95 D CB 2.031 42.969 40.800 0.230 0.000 1.111 95 D HN 0.026 nan 8.370 nan 0.000 0.544 96 P HA 0.084 nan 4.420 nan 0.000 0.261 96 P C 0.901 178.317 177.300 0.193 0.000 1.352 96 P CA -0.053 63.239 63.100 0.320 0.000 0.891 96 P CB 0.542 32.365 31.700 0.205 0.000 1.383 97 T N 0.475 115.120 114.554 0.151 0.000 2.665 97 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 97 T C 1.927 176.683 174.700 0.093 0.000 1.035 97 T CA 1.680 63.840 62.100 0.101 0.000 1.151 97 T CB -0.732 68.183 68.868 0.079 0.000 0.862 97 T HN -0.075 nan 8.240 nan 0.000 0.438 98 V N 1.375 121.351 119.914 0.105 0.000 2.343 98 V HA -0.117 4.003 4.120 -0.000 0.000 0.247 98 V C 2.382 178.522 176.094 0.076 0.000 1.051 98 V CA 1.359 63.707 62.300 0.080 0.000 1.036 98 V CB -0.783 31.083 31.823 0.071 0.000 0.654 98 V HN 0.296 nan 8.190 nan 0.000 0.451 99 L N -0.116 121.175 121.223 0.113 0.000 1.970 99 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 99 L C 2.289 179.183 176.870 0.040 0.000 1.071 99 L CA 1.928 56.810 54.840 0.070 0.000 0.751 99 L CB -0.681 41.434 42.059 0.093 0.000 0.889 99 L HN 0.188 nan 8.230 nan 0.000 0.432 100 L N -0.539 120.718 121.223 0.057 0.000 2.051 100 L HA -0.310 4.030 4.340 -0.000 0.000 0.214 100 L C 2.734 179.633 176.870 0.048 0.000 1.076 100 L CA 1.964 56.832 54.840 0.048 0.000 0.758 100 L CB -0.870 41.221 42.059 0.054 0.000 0.890 100 L HN 0.584 nan 8.230 nan 0.000 0.433 101 Q N 0.304 120.133 119.800 0.049 0.000 2.020 101 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 101 Q C 2.230 178.257 176.000 0.045 0.000 0.982 101 Q CA 2.145 57.976 55.803 0.047 0.000 0.838 101 Q CB -0.087 28.680 28.738 0.048 0.000 0.899 101 Q HN 0.397 nan 8.270 nan 0.000 0.423 102 V N 1.844 121.768 119.914 0.016 0.000 2.594 102 V HA -0.196 3.924 4.120 -0.000 0.000 0.253 102 V C 1.904 178.028 176.094 0.049 0.000 1.069 102 V CA 1.839 64.111 62.300 -0.047 0.000 1.082 102 V CB -0.747 30.948 31.823 -0.214 0.000 0.680 102 V HN 0.397 nan 8.190 nan 0.000 0.469 103 N N -0.275 118.463 118.700 0.064 0.000 2.398 103 N HA -0.053 4.687 4.740 -0.000 0.000 0.188 103 N C 1.714 177.300 175.510 0.126 0.000 1.122 103 N CA 0.255 53.383 53.050 0.131 0.000 0.866 103 N CB -0.032 38.487 38.487 0.053 0.000 0.970 103 N HN 0.523 nan 8.380 nan 0.000 0.462 104 Q N -1.144 118.709 119.800 0.089 0.000 2.291 104 Q HA -0.111 4.229 4.340 -0.000 0.000 0.206 104 Q C 1.501 177.524 176.000 0.039 0.000 0.976 104 Q CA 1.674 57.513 55.803 0.060 0.000 0.875 104 Q CB 0.013 28.779 28.738 0.046 0.000 0.927 104 Q HN 0.588 nan 8.270 nan 0.000 0.450 105 T N -2.821 111.747 114.554 0.023 0.000 2.904 105 T HA -0.061 4.289 4.350 -0.000 0.000 0.243 105 T C 1.633 176.275 174.700 -0.096 0.000 1.024 105 T CA 0.381 62.422 62.100 -0.099 0.000 1.158 105 T CB -0.692 68.018 68.868 -0.264 0.000 0.867 105 T HN 0.193 nan 8.240 nan 0.000 0.429 106 Y N 1.680 121.996 120.300 0.027 0.000 2.274 106 Y HA 0.121 4.671 4.550 -0.000 0.000 0.290 106 Y C 1.452 177.361 175.900 0.014 0.000 1.145 106 Y CA 0.382 58.495 58.100 0.022 0.000 1.203 106 Y CB -0.555 37.914 38.460 0.014 0.000 0.984 106 Y HN 0.091 nan 8.280 nan 0.000 0.533 107 Q N -0.193 119.710 119.800 0.172 0.000 2.453 107 Q HA -0.171 4.169 4.340 -0.000 0.000 0.294 107 Q C -0.650 175.396 176.000 0.077 0.000 1.295 107 Q CA 0.450 56.314 55.803 0.102 0.000 0.853 107 Q CB -1.954 26.831 28.738 0.079 0.000 1.193 107 Q HN 0.232 nan 8.270 nan 0.000 0.461 108 V N 1.324 121.280 119.914 0.069 0.000 2.637 108 V HA 0.108 4.228 4.120 -0.000 0.000 0.296 108 V C -1.763 174.320 176.094 -0.019 0.000 1.046 108 V CA -0.858 61.453 62.300 0.019 0.000 1.066 108 V CB 0.905 32.718 31.823 -0.017 0.000 0.968 108 V HN 0.141 nan 8.190 nan 0.000 0.483 109 P HA 0.176 nan 4.420 nan 0.000 0.264 109 P C -0.720 176.521 177.300 -0.097 0.000 1.229 109 P CA 0.073 63.126 63.100 -0.079 0.000 0.780 109 P CB 0.123 31.784 31.700 -0.065 0.000 0.808 110 I N 4.936 125.434 120.570 -0.119 0.000 2.321 110 I HA 0.206 4.376 4.170 -0.000 0.000 0.291 110 I C 0.140 176.175 176.117 -0.136 0.000 0.998 110 I CA -0.059 61.167 61.300 -0.123 0.000 1.227 110 I CB 0.614 38.550 38.000 -0.107 0.000 1.368 110 I HN 0.089 nan 8.210 nan 0.000 0.466 111 L N 6.052 127.195 121.223 -0.134 0.000 2.307 111 L HA 0.588 4.928 4.340 -0.000 0.000 0.284 111 L C -0.176 176.613 176.870 -0.135 0.000 1.023 111 L CA -0.971 53.792 54.840 -0.129 0.000 0.810 111 L CB 1.338 43.326 42.059 -0.119 0.000 1.231 111 L HN 0.405 nan 8.230 nan 0.000 0.423 112 K N 1.604 121.930 120.400 -0.123 0.000 2.207 112 K HA 0.681 5.001 4.320 -0.000 0.000 0.255 112 K C -0.816 175.700 176.600 -0.140 0.000 0.941 112 K CA -0.318 55.897 56.287 -0.120 0.000 0.825 112 K CB 2.111 34.555 32.500 -0.093 0.000 1.119 112 K HN 0.577 nan 8.250 nan 0.000 0.430 113 T N 1.306 115.769 114.554 -0.151 0.000 2.900 113 T HA 0.346 4.696 4.350 -0.000 0.000 0.303 113 T C -0.840 173.737 174.700 -0.205 0.000 1.142 113 T CA -0.593 61.385 62.100 -0.204 0.000 1.007 113 T CB 1.057 69.801 68.868 -0.207 0.000 1.156 113 T HN 0.576 nan 8.240 nan 0.000 0.490 114 D N 1.559 121.797 120.400 -0.271 0.000 2.368 114 D HA 0.222 4.862 4.640 -0.000 0.000 0.218 114 D C -0.152 175.989 176.300 -0.265 0.000 1.112 114 D CA 0.063 53.907 54.000 -0.260 0.000 0.834 114 D CB 0.115 40.784 40.800 -0.218 0.000 0.953 114 D HN 0.291 nan 8.370 nan 0.000 0.505 115 F N 0.330 120.077 119.950 -0.338 0.000 2.371 115 F HA 0.305 4.832 4.527 -0.000 0.000 0.329 115 F C 0.760 176.307 175.800 -0.422 0.000 1.107 115 F CA -1.000 56.788 58.000 -0.354 0.000 1.137 115 F CB 0.230 39.095 39.000 -0.226 0.000 1.214 115 F HN -0.251 nan 8.300 nan 0.000 0.536 116 F N 0.232 120.236 119.950 0.089 0.000 2.378 116 F HA 0.186 4.713 4.527 -0.000 0.000 0.325 116 F C 1.689 177.466 175.800 -0.039 0.000 1.097 116 F CA -0.330 57.681 58.000 0.017 0.000 1.079 116 F CB 0.797 39.797 39.000 0.001 0.000 1.240 116 F HN 0.494 nan 8.300 nan 0.000 0.519 117 S N -0.813 114.992 115.700 0.175 0.000 2.380 117 S HA -0.293 4.177 4.470 -0.000 0.000 0.229 117 S C 1.963 176.556 174.600 -0.012 0.000 1.043 117 S CA 1.966 60.196 58.200 0.051 0.000 1.038 117 S CB -1.520 61.713 63.200 0.055 0.000 0.872 117 S HN 0.863 nan 8.310 nan 0.000 0.456 118 T N 0.510 115.081 114.554 0.029 0.000 2.746 118 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 118 T C 1.639 176.241 174.700 -0.163 0.000 1.039 118 T CA 1.406 63.506 62.100 0.000 0.000 1.142 118 T CB -0.703 68.204 68.868 0.065 0.000 0.866 118 T HN 0.609 nan 8.240 nan 0.000 0.444 119 E N 0.879 120.922 120.200 -0.261 0.000 2.274 119 E HA 0.100 4.450 4.350 -0.000 0.000 0.194 119 E C 2.067 178.048 176.600 -1.031 0.000 0.996 119 E CA 0.499 56.423 56.400 -0.794 0.000 0.840 119 E CB -0.248 29.005 29.700 -0.745 0.000 0.772 119 E HN 0.521 nan 8.360 nan 0.000 0.491 120 L N 0.686 121.608 121.223 -0.501 0.000 2.240 120 L HA -0.091 4.249 4.340 -0.000 0.000 0.211 120 L C 2.639 179.304 176.870 -0.342 0.000 1.106 120 L CA 0.763 55.396 54.840 -0.345 0.000 0.793 120 L CB -0.431 41.534 42.059 -0.156 0.000 0.927 120 L HN 0.182 nan 8.230 nan 0.000 0.446 121 S N 1.654 117.168 115.700 -0.311 0.000 2.374 121 S HA -0.242 4.228 4.470 -0.000 0.000 0.227 121 S C 1.600 176.173 174.600 -0.045 0.000 1.037 121 S CA 1.584 59.709 58.200 -0.125 0.000 1.024 121 S CB -0.772 62.425 63.200 -0.005 0.000 0.861 121 S HN 0.549 nan 8.310 nan 0.000 0.456 122 F N 1.883 121.827 119.950 -0.009 0.000 2.664 122 F HA 0.488 5.015 4.527 -0.000 0.000 0.303 122 F C 1.400 177.238 175.800 0.062 0.000 1.092 122 F CA -0.053 57.961 58.000 0.023 0.000 1.305 122 F CB -0.703 38.303 39.000 0.010 0.000 1.054 122 F HN 0.375 nan 8.300 nan 0.000 0.565 123 T N -3.169 111.322 114.554 -0.105 0.000 3.257 123 T HA 0.155 4.504 4.350 -0.000 0.000 0.176 123 T C 1.540 176.257 174.700 0.029 0.000 0.892 123 T CA 0.786 62.938 62.100 0.086 0.000 1.147 123 T CB -0.718 68.157 68.868 0.013 0.000 1.840 123 T HN -0.071 nan 8.240 nan 0.000 0.375 124 V N 2.446 122.133 119.914 -0.379 0.000 2.287 124 V HA -0.146 3.974 4.120 -0.000 0.000 0.248 124 V C 2.842 178.833 176.094 -0.171 0.000 1.053 124 V CA 2.628 64.506 62.300 -0.703 0.000 1.027 124 V CB -0.897 30.534 31.823 -0.654 0.000 0.646 124 V HN 0.717 nan 8.190 nan 0.000 0.447 125 E N -0.276 119.861 120.200 -0.106 0.000 2.072 125 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 125 E C 2.220 178.852 176.600 0.053 0.000 0.985 125 E CA 1.719 58.104 56.400 -0.024 0.000 0.801 125 E CB -0.142 29.530 29.700 -0.048 0.000 0.750 125 E HN 0.610 nan 8.360 nan 0.000 0.452 126 T N 0.064 114.673 114.554 0.092 0.000 2.746 126 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 126 T C 1.416 176.218 174.700 0.171 0.000 1.039 126 T CA 1.464 63.646 62.100 0.136 0.000 1.142 126 T CB -0.545 68.431 68.868 0.180 0.000 0.866 126 T HN 0.363 nan 8.240 nan 0.000 0.444 127 Y N 1.734 122.126 120.300 0.152 0.000 2.097 127 Y HA -0.155 4.395 4.550 -0.000 0.000 0.282 127 Y C 2.027 178.014 175.900 0.144 0.000 1.152 127 Y CA 1.064 59.282 58.100 0.198 0.000 1.136 127 Y CB -0.573 38.145 38.460 0.430 0.000 0.975 127 Y HN 0.171 nan 8.280 nan 0.000 0.498 128 I N 0.663 121.300 120.570 0.111 0.000 2.099 128 I HA -0.400 3.770 4.170 -0.000 0.000 0.239 128 I C 2.178 178.348 176.117 0.089 0.000 1.066 128 I CA 2.099 63.431 61.300 0.053 0.000 1.324 128 I CB -0.729 37.348 38.000 0.130 0.000 1.037 128 I HN 0.379 nan 8.210 nan 0.000 0.401 129 N N 0.528 119.269 118.700 0.069 0.000 2.061 129 N HA -0.248 4.492 4.740 -0.000 0.000 0.193 129 N C 1.620 177.180 175.510 0.082 0.000 1.030 129 N CA 1.455 54.553 53.050 0.079 0.000 0.856 129 N CB -0.205 38.306 38.487 0.039 0.000 1.023 129 N HN 0.430 nan 8.380 nan 0.000 0.424 130 E N 0.495 120.688 120.200 -0.012 0.000 2.333 130 E HA -0.203 4.147 4.350 -0.000 0.000 0.198 130 E C 1.639 178.114 176.600 -0.208 0.000 1.007 130 E CA 0.646 56.991 56.400 -0.092 0.000 0.845 130 E CB 0.018 29.656 29.700 -0.104 0.000 0.766 130 E HN 0.306 nan 8.360 nan 0.000 0.507 131 Q N -0.714 118.950 119.800 -0.227 0.000 2.297 131 Q HA -0.047 4.293 4.340 -0.000 0.000 0.204 131 Q C 0.612 176.299 176.000 -0.522 0.000 0.962 131 Q CA 0.912 56.464 55.803 -0.418 0.000 0.879 131 Q CB 0.184 28.617 28.738 -0.509 0.000 0.947 131 Q HN 0.240 nan 8.270 nan 0.000 0.462 132 F N -0.684 119.163 119.950 -0.172 0.000 2.653 132 F HA 0.440 4.967 4.527 -0.000 0.000 0.304 132 F C 0.633 176.367 175.800 -0.110 0.000 1.092 132 F CA -0.518 57.408 58.000 -0.122 0.000 1.279 132 F CB -0.298 38.653 39.000 -0.082 0.000 1.044 132 F HN -0.160 nan 8.300 nan 0.000 0.564 133 A N 0.548 123.348 122.820 -0.034 0.000 2.561 133 A HA 0.194 4.514 4.320 -0.000 0.000 0.234 133 A C 0.760 178.338 177.584 -0.009 0.000 1.055 133 A CA 0.174 52.199 52.037 -0.020 0.000 0.756 133 A CB -0.266 18.687 19.000 -0.078 0.000 0.986 133 A HN 0.198 nan 8.150 nan 0.000 0.505 134 T N 2.339 116.926 114.554 0.054 0.000 2.853 134 T HA 0.373 4.723 4.350 -0.000 0.000 0.298 134 T C 0.084 174.836 174.700 0.087 0.000 0.978 134 T CA 0.035 62.170 62.100 0.058 0.000 1.152 134 T CB 0.207 69.113 68.868 0.064 0.000 0.914 134 T HN 0.438 nan 8.240 nan 0.000 0.539 135 V N 2.799 122.750 119.914 0.062 0.000 2.417 135 V HA 0.717 4.837 4.120 -0.000 0.000 0.291 135 V C 0.163 176.295 176.094 0.063 0.000 1.024 135 V CA -1.002 61.355 62.300 0.094 0.000 0.861 135 V CB 1.433 33.291 31.823 0.059 0.000 0.985 135 V HN 1.048 nan 8.190 nan 0.000 0.436 136 A N 4.084 126.944 122.820 0.067 0.000 2.318 136 A HA 0.809 5.129 4.320 -0.000 0.000 0.317 136 A C -0.567 177.021 177.584 0.007 0.000 1.159 136 A CA -0.676 51.378 52.037 0.029 0.000 0.799 136 A CB 1.249 20.264 19.000 0.025 0.000 1.194 136 A HN 0.732 nan 8.150 nan 0.000 0.479 137 Q N 0.731 120.518 119.800 -0.021 0.000 2.293 137 Q HA 0.646 4.986 4.340 -0.000 0.000 0.251 137 Q C -0.021 175.916 176.000 -0.106 0.000 0.930 137 Q CA 0.336 56.102 55.803 -0.062 0.000 0.893 137 Q CB 1.101 29.790 28.738 -0.082 0.000 1.215 137 Q HN 0.746 nan 8.270 nan 0.000 0.425 138 I N -3.132 117.355 120.570 -0.137 0.000 3.352 138 I HA 0.562 4.732 4.170 -0.000 0.000 0.316 138 I C -0.978 175.015 176.117 -0.206 0.000 1.214 138 I CA -1.232 59.977 61.300 -0.153 0.000 0.934 138 I CB 2.292 40.265 38.000 -0.045 0.000 1.310 138 I HN 0.368 nan 8.210 nan 0.000 0.475 139 H N 0.657 119.736 119.070 0.014 0.000 2.466 139 H HA 0.846 5.402 4.556 -0.000 0.000 0.338 139 H C -0.011 175.325 175.328 0.013 0.000 1.091 139 H CA -0.105 55.953 56.048 0.015 0.000 1.207 139 H CB 1.681 31.453 29.762 0.018 0.000 1.466 139 H HN 1.066 nan 8.280 nan 0.000 0.493 140 G N 0.952 109.841 108.800 0.149 0.000 2.327 140 G HA2 0.272 4.232 3.960 -0.000 0.000 0.291 140 G HA3 0.272 4.232 3.960 -0.000 0.000 0.291 140 G C -1.861 173.072 174.900 0.055 0.000 1.290 140 G CA -0.602 44.544 45.100 0.078 0.000 0.857 140 G HN 0.446 nan 8.290 nan 0.000 0.520 141 V N 0.398 120.328 119.914 0.028 0.000 2.604 141 V HA 0.688 4.808 4.120 -0.000 0.000 0.305 141 V C -0.184 175.891 176.094 -0.033 0.000 1.043 141 V CA -0.627 61.689 62.300 0.026 0.000 0.888 141 V CB 1.570 33.435 31.823 0.070 0.000 0.995 141 V HN 0.665 nan 8.190 nan 0.000 0.429 142 L N 5.708 126.871 121.223 -0.099 0.000 2.313 142 L HA 0.730 5.070 4.340 -0.000 0.000 0.283 142 L C -0.943 175.818 176.870 -0.182 0.000 1.013 142 L CA -0.280 54.470 54.840 -0.150 0.000 0.816 142 L CB 1.656 43.606 42.059 -0.181 0.000 1.236 142 L HN 0.486 nan 8.230 nan 0.000 0.419 143 L N 2.657 123.806 121.223 -0.124 0.000 2.491 143 L HA 0.530 4.870 4.340 -0.000 0.000 0.254 143 L C -0.860 175.947 176.870 -0.105 0.000 1.048 143 L CA -0.533 54.257 54.840 -0.084 0.000 0.855 143 L CB 2.388 44.430 42.059 -0.029 0.000 1.466 143 L HN 0.429 nan 8.230 nan 0.000 0.409 144 E N 0.711 120.868 120.200 -0.072 0.000 2.185 144 E HA 0.587 4.937 4.350 -0.000 0.000 0.261 144 E C -1.740 174.807 176.600 -0.088 0.000 0.879 144 E CA -0.585 55.770 56.400 -0.075 0.000 0.756 144 E CB 2.209 31.892 29.700 -0.027 0.000 1.152 144 E HN 0.425 nan 8.360 nan 0.000 0.416 145 V N 4.930 124.724 119.914 -0.199 0.000 2.531 145 V HA 0.476 4.596 4.120 -0.000 0.000 0.301 145 V C -0.305 175.677 176.094 -0.187 0.000 1.034 145 V CA -0.301 61.739 62.300 -0.433 0.000 0.865 145 V CB 0.305 31.502 31.823 -1.043 0.000 0.995 145 V HN 1.009 nan 8.190 nan 0.000 0.424 146 F N 4.811 124.800 119.950 0.065 0.000 3.074 146 F HA -0.190 4.337 4.527 0.000 0.000 0.287 146 F C 1.724 177.545 175.800 0.035 0.000 0.932 146 F CA 0.722 58.760 58.000 0.064 0.000 0.995 146 F CB -1.240 37.780 39.000 0.034 0.000 0.966 146 F HN 1.408 nan 8.300 nan 0.000 0.721 147 G N -0.515 108.395 108.800 0.184 0.000 2.166 147 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.260 147 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.260 147 G C -0.174 174.766 174.900 0.067 0.000 0.986 147 G CA 0.212 45.376 45.100 0.107 0.000 0.683 147 G HN 0.647 nan 8.290 nan 0.000 0.527 148 V N 0.720 120.663 119.914 0.047 0.000 2.384 148 V HA 0.702 4.822 4.120 -0.000 0.000 0.287 148 V C 1.087 177.115 176.094 -0.111 0.000 1.020 148 V CA -0.372 61.920 62.300 -0.013 0.000 0.850 148 V CB 1.517 33.356 31.823 0.027 0.000 0.987 148 V HN 0.716 nan 8.190 nan 0.000 0.436 149 G N 4.072 112.789 108.800 -0.139 0.000 2.334 149 G HA2 0.407 4.367 3.960 -0.000 0.000 0.261 149 G HA3 0.407 4.367 3.960 -0.000 0.000 0.261 149 G C -0.489 174.287 174.900 -0.208 0.000 1.257 149 G CA 0.040 45.038 45.100 -0.169 0.000 0.935 149 G HN 0.562 nan 8.290 nan 0.000 0.480 150 V N 4.171 123.972 119.914 -0.189 0.000 2.448 150 V HA 0.389 4.509 4.120 -0.000 0.000 0.295 150 V C -0.266 175.739 176.094 -0.148 0.000 1.025 150 V CA -0.904 61.281 62.300 -0.192 0.000 0.859 150 V CB 1.574 33.271 31.823 -0.210 0.000 0.988 150 V HN 0.684 nan 8.190 nan 0.000 0.431 151 L N 6.269 127.416 121.223 -0.127 0.000 2.287 151 L HA 0.673 5.013 4.340 -0.000 0.000 0.287 151 L C -0.991 175.840 176.870 -0.066 0.000 1.022 151 L CA -0.124 54.665 54.840 -0.085 0.000 0.814 151 L CB 1.261 43.282 42.059 -0.065 0.000 1.217 151 L HN 0.501 nan 8.230 nan 0.000 0.420 152 L N 5.072 126.266 121.223 -0.048 0.000 2.287 152 L HA 0.675 5.015 4.340 -0.000 0.000 0.287 152 L C 0.362 177.231 176.870 -0.002 0.000 1.022 152 L CA 0.071 54.890 54.840 -0.036 0.000 0.814 152 L CB 1.616 43.655 42.059 -0.034 0.000 1.217 152 L HN 0.843 nan 8.230 nan 0.000 0.420 153 T N -0.205 114.353 114.554 0.007 0.000 2.926 153 T HA 1.012 5.362 4.350 -0.000 0.000 0.289 153 T C -0.101 174.616 174.700 0.029 0.000 1.054 153 T CA -0.543 61.579 62.100 0.037 0.000 1.015 153 T CB 2.205 71.116 68.868 0.072 0.000 1.167 153 T HN 0.937 nan 8.240 nan 0.000 0.526 154 G N 0.137 108.959 108.800 0.037 0.000 2.352 154 G HA2 0.326 4.286 3.960 -0.000 0.000 0.305 154 G HA3 0.326 4.286 3.960 -0.000 0.000 0.305 154 G C -0.170 174.739 174.900 0.015 0.000 1.537 154 G CA -0.554 44.562 45.100 0.027 0.000 0.959 154 G HN 0.747 nan 8.290 nan 0.000 0.668 155 R N 0.464 120.971 120.500 0.010 0.000 2.075 155 R HA 0.070 4.410 4.340 -0.000 0.000 0.232 155 R C 2.061 178.352 176.300 -0.016 0.000 1.126 155 R CA 1.664 57.762 56.100 -0.004 0.000 0.963 155 R CB -0.421 29.880 30.300 0.001 0.000 0.858 155 R HN 0.701 nan 8.270 nan 0.000 0.435 156 S N -0.107 115.587 115.700 -0.009 0.000 2.519 156 S HA 0.114 4.584 4.470 -0.000 0.000 0.320 156 S C 1.264 175.856 174.600 -0.014 0.000 1.179 156 S CA -0.024 58.169 58.200 -0.012 0.000 1.173 156 S CB 0.551 63.746 63.200 -0.008 0.000 1.224 156 S HN 0.477 nan 8.310 nan 0.000 0.542 157 G N 4.985 113.771 108.800 -0.022 0.000 2.422 157 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.218 157 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.218 157 G C 1.242 176.137 174.900 -0.009 0.000 1.140 157 G CA 0.590 45.679 45.100 -0.018 0.000 0.775 157 G HN 0.751 nan 8.290 nan 0.000 0.545 158 I N 1.219 121.782 120.570 -0.012 0.000 2.179 158 I HA -0.096 4.074 4.170 -0.000 0.000 0.242 158 I C 3.071 179.182 176.117 -0.011 0.000 1.088 158 I CA 1.088 62.382 61.300 -0.011 0.000 1.357 158 I CB -0.475 37.518 38.000 -0.011 0.000 1.051 158 I HN 0.244 nan 8.210 nan 0.000 0.409 159 G N 0.677 109.470 108.800 -0.011 0.000 2.448 159 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.219 159 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.219 159 G C 1.757 176.649 174.900 -0.013 0.000 1.127 159 G CA 0.574 45.666 45.100 -0.013 0.000 0.766 159 G HN 0.333 nan 8.290 nan 0.000 0.552 160 K N 0.365 120.761 120.400 -0.007 0.000 2.021 160 K HA 0.032 4.352 4.320 -0.000 0.000 0.205 160 K C 2.937 179.542 176.600 0.008 0.000 1.047 160 K CA 1.156 57.444 56.287 0.001 0.000 0.943 160 K CB -0.118 32.389 32.500 0.012 0.000 0.725 160 K HN 0.201 nan 8.250 nan 0.000 0.439 161 S N 1.367 117.072 115.700 0.009 0.000 2.382 161 S HA -0.135 4.335 4.470 -0.000 0.000 0.228 161 S C 1.722 176.305 174.600 -0.029 0.000 1.027 161 S CA 1.220 59.421 58.200 0.002 0.000 0.991 161 S CB -0.144 63.054 63.200 -0.003 0.000 0.823 161 S HN 0.304 nan 8.310 nan 0.000 0.469 162 E N -0.038 120.146 120.200 -0.026 0.000 2.106 162 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 162 E C 2.301 178.876 176.600 -0.042 0.000 0.984 162 E CA 0.895 57.274 56.400 -0.035 0.000 0.806 162 E CB -0.212 29.473 29.700 -0.025 0.000 0.750 162 E HN 0.505 nan 8.360 nan 0.000 0.458 163 C N 0.713 119.993 119.300 -0.034 0.000 2.432 163 C HA -0.099 4.361 4.460 -0.000 0.000 0.277 163 C C 2.914 177.878 174.990 -0.043 0.000 1.249 163 C CA 1.157 60.152 59.018 -0.039 0.000 1.725 163 C CB -0.919 26.799 27.740 -0.038 0.000 2.028 163 C HN 0.508 nan 8.230 nan 0.000 0.477 164 A N 0.163 122.966 122.820 -0.028 0.000 1.873 164 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 164 A C 2.083 179.607 177.584 -0.101 0.000 1.193 164 A CA 2.105 54.132 52.037 -0.016 0.000 0.629 164 A CB -1.019 18.008 19.000 0.046 0.000 0.826 164 A HN 0.618 nan 8.150 nan 0.000 0.447 165 L N -0.021 121.119 121.223 -0.139 0.000 2.042 165 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 165 L C 1.777 178.541 176.870 -0.176 0.000 1.076 165 L CA 2.660 57.383 54.840 -0.195 0.000 0.749 165 L CB -0.754 41.221 42.059 -0.141 0.000 0.893 165 L HN 0.380 nan 8.230 nan 0.000 0.432 166 D N -0.726 119.608 120.400 -0.109 0.000 2.104 166 D HA -0.191 4.449 4.640 -0.000 0.000 0.194 166 D C 2.289 178.541 176.300 -0.080 0.000 0.994 166 D CA 1.572 55.519 54.000 -0.088 0.000 0.830 166 D CB -0.202 40.565 40.800 -0.056 0.000 0.959 166 D HN 0.348 nan 8.370 nan 0.000 0.452 167 L N 0.170 121.364 121.223 -0.049 0.000 2.083 167 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 167 L C 2.411 179.275 176.870 -0.009 0.000 1.083 167 L CA 0.596 55.459 54.840 0.038 0.000 0.752 167 L CB -0.276 41.798 42.059 0.024 0.000 0.899 167 L HN 0.099 nan 8.230 nan 0.000 0.433 168 I N 0.075 120.579 120.570 -0.110 0.000 2.226 168 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 168 I C 1.702 177.655 176.117 -0.274 0.000 1.100 168 I CA 1.558 62.738 61.300 -0.200 0.000 1.374 168 I CB -0.358 37.423 38.000 -0.364 0.000 1.057 168 I HN 0.323 nan 8.210 nan 0.000 0.413 169 N N 0.435 118.963 118.700 -0.287 0.000 2.573 169 N HA -0.106 4.634 4.740 -0.000 0.000 0.187 169 N C 1.215 176.620 175.510 -0.175 0.000 1.107 169 N CA 0.576 53.479 53.050 -0.245 0.000 0.918 169 N CB 0.140 38.511 38.487 -0.193 0.000 0.966 169 N HN 0.111 nan 8.380 nan 0.000 0.448 170 K N 0.319 120.604 120.400 -0.192 0.000 2.387 170 K HA 0.196 4.516 4.320 -0.000 0.000 0.198 170 K C -0.199 176.142 176.600 -0.433 0.000 1.022 170 K CA 0.032 56.162 56.287 -0.261 0.000 1.128 170 K CB -0.002 32.362 32.500 -0.227 0.000 0.853 170 K HN 0.255 nan 8.250 nan 0.000 0.523 171 N N 0.511 119.030 118.700 -0.301 0.000 2.925 171 N HA -0.152 4.588 4.740 -0.000 0.000 0.244 171 N C -0.364 175.000 175.510 -0.242 0.000 1.000 171 N CA 0.248 53.159 53.050 -0.232 0.000 0.895 171 N CB -0.755 37.625 38.487 -0.178 0.000 1.119 171 N HN 0.287 nan 8.380 nan 0.000 0.569 172 H N 0.727 119.744 119.070 -0.088 0.000 2.603 172 H HA 0.231 4.787 4.556 -0.000 0.000 0.370 172 H C 0.573 175.883 175.328 -0.031 0.000 1.225 172 H CA 0.100 56.089 56.048 -0.097 0.000 1.410 172 H CB 0.620 30.279 29.762 -0.171 0.000 1.495 172 H HN -0.012 nan 8.280 nan 0.000 0.602 173 L N 2.367 123.665 121.223 0.125 0.000 2.290 173 L HA 0.119 4.459 4.340 -0.000 0.000 0.284 173 L C 0.133 177.082 176.870 0.131 0.000 1.078 173 L CA -0.227 54.675 54.840 0.103 0.000 0.815 173 L CB -0.576 41.520 42.059 0.062 0.000 1.162 173 L HN 0.383 nan 8.230 nan 0.000 0.435 174 F N 3.433 123.380 119.950 -0.005 0.000 2.408 174 F HA 0.397 4.924 4.527 -0.000 0.000 0.344 174 F C 0.631 176.427 175.800 -0.007 0.000 1.112 174 F CA -0.219 57.773 58.000 -0.013 0.000 1.096 174 F CB 1.264 40.258 39.000 -0.010 0.000 1.129 174 F HN 0.233 nan 8.300 nan 0.000 0.486 175 V N 3.842 123.282 119.914 -0.790 0.000 2.908 175 V HA 0.508 4.628 4.120 -0.000 0.000 0.240 175 V C 0.820 176.408 176.094 -0.843 0.000 1.117 175 V CA 0.578 62.518 62.300 -0.599 0.000 1.133 175 V CB 0.044 31.675 31.823 -0.320 0.000 0.857 175 V HN 0.987 nan 8.190 nan 0.000 0.478 176 G N -0.282 107.795 108.800 -1.205 0.000 2.411 176 G HA2 0.476 4.436 3.960 -0.000 0.000 0.295 176 G HA3 0.476 4.436 3.960 -0.000 0.000 0.295 176 G C -2.569 172.142 174.900 -0.316 0.000 1.542 176 G CA -0.342 44.342 45.100 -0.693 0.000 0.814 176 G HN 0.083 nan 8.290 nan 0.000 0.557 177 D N -0.040 120.425 120.400 0.108 0.000 2.481 177 D HA 0.547 5.187 4.640 -0.000 0.000 0.244 177 D C 0.756 177.144 176.300 0.147 0.000 1.057 177 D CA 0.706 54.834 54.000 0.214 0.000 0.848 177 D CB 2.231 43.254 40.800 0.373 0.000 1.388 177 D HN 0.612 nan 8.370 nan 0.000 0.475 178 D N 2.482 122.959 120.400 0.129 0.000 4.435 178 D HA -0.319 4.321 4.640 -0.000 0.000 0.221 178 D C -0.018 176.394 176.300 0.186 0.000 1.021 178 D CA 2.334 56.428 54.000 0.157 0.000 2.165 178 D CB -1.227 39.652 40.800 0.132 0.000 1.159 178 D HN 0.556 nan 8.370 nan 0.000 0.408 179 A N 0.793 123.694 122.820 0.135 0.000 2.990 179 A HA 0.509 4.829 4.320 -0.000 0.000 0.282 179 A C 0.683 178.289 177.584 0.037 0.000 1.688 179 A CA 0.115 52.203 52.037 0.085 0.000 1.391 179 A CB -1.106 17.945 19.000 0.083 0.000 1.112 179 A HN 0.521 nan 8.150 nan 0.000 0.588 180 I N -1.418 119.158 120.570 0.009 0.000 3.023 180 I HA 0.867 5.037 4.170 -0.000 0.000 0.312 180 I C -0.335 175.769 176.117 -0.021 0.000 1.056 180 I CA -1.040 60.253 61.300 -0.012 0.000 1.033 180 I CB 2.179 40.163 38.000 -0.026 0.000 1.233 180 I HN 0.524 nan 8.210 nan 0.000 0.462 181 E N 3.459 123.657 120.200 -0.004 0.000 2.343 181 E HA 0.620 4.970 4.350 -0.000 0.000 0.278 181 E C -1.283 175.334 176.600 0.029 0.000 0.910 181 E CA -0.920 55.491 56.400 0.019 0.000 0.757 181 E CB 2.746 32.475 29.700 0.049 0.000 1.218 181 E HN 0.776 nan 8.360 nan 0.000 0.435 182 I N -0.577 120.009 120.570 0.027 0.000 2.693 182 I HA 0.735 4.905 4.170 -0.000 0.000 0.303 182 I C -1.185 174.989 176.117 0.094 0.000 1.025 182 I CA -1.247 60.043 61.300 -0.016 0.000 1.086 182 I CB 1.306 39.282 38.000 -0.040 0.000 1.268 182 I HN 0.668 nan 8.210 nan 0.000 0.440 183 Y N 1.624 121.971 120.300 0.078 0.000 2.534 183 Y HA 0.643 5.193 4.550 -0.000 0.000 0.345 183 Y C -0.985 174.995 175.900 0.134 0.000 1.031 183 Y CA -1.399 56.747 58.100 0.077 0.000 1.022 183 Y CB 1.040 39.527 38.460 0.046 0.000 1.292 183 Y HN 0.785 nan 8.280 nan 0.000 0.459 184 R N 2.716 123.390 120.500 0.290 0.000 2.297 184 R HA 0.692 5.032 4.340 -0.000 0.000 0.308 184 R C -2.007 174.474 176.300 0.302 0.000 1.029 184 R CA -0.702 55.541 56.100 0.238 0.000 0.929 184 R CB 0.808 31.197 30.300 0.148 0.000 1.046 184 R HN 0.811 nan 8.270 nan 0.000 0.461 185 L N 4.973 126.392 121.223 0.327 0.000 2.415 185 L HA 0.411 4.751 4.340 -0.000 0.000 0.268 185 L C 0.523 177.530 176.870 0.228 0.000 0.984 185 L CA 0.804 55.799 54.840 0.259 0.000 0.853 185 L CB 1.495 43.680 42.059 0.210 0.000 1.215 185 L HN 1.015 nan 8.230 nan 0.000 0.419 186 G N 3.592 112.486 108.800 0.156 0.000 2.536 186 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.280 186 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.280 186 G C 0.436 175.408 174.900 0.120 0.000 1.152 186 G CA 0.395 45.574 45.100 0.131 0.000 0.970 186 G HN 0.862 nan 8.290 nan 0.000 0.549 187 N N 1.038 119.807 118.700 0.115 0.000 2.275 187 N HA 0.207 4.947 4.740 -0.000 0.000 0.236 187 N C 0.462 176.025 175.510 0.088 0.000 1.154 187 N CA 0.061 53.164 53.050 0.088 0.000 0.866 187 N CB 0.535 39.065 38.487 0.071 0.000 1.093 187 N HN 0.718 nan 8.380 nan 0.000 0.515 188 R N 0.227 120.805 120.500 0.129 0.000 2.711 188 R HA 0.467 4.807 4.340 -0.000 0.000 0.284 188 R C -1.255 175.088 176.300 0.073 0.000 0.968 188 R CA -0.894 55.253 56.100 0.079 0.000 0.924 188 R CB 2.151 32.537 30.300 0.143 0.000 1.162 188 R HN 0.060 nan 8.270 nan 0.000 0.465 189 L N 2.744 123.890 121.223 -0.127 0.000 2.307 189 L HA 0.540 4.880 4.340 -0.000 0.000 0.284 189 L C -1.449 175.165 176.870 -0.426 0.000 1.023 189 L CA -0.043 54.719 54.840 -0.130 0.000 0.810 189 L CB 0.841 42.836 42.059 -0.108 0.000 1.231 189 L HN 0.421 nan 8.230 nan 0.000 0.423 190 F N 2.223 121.978 119.950 -0.325 0.000 2.575 190 F HA 0.880 5.407 4.527 -0.000 0.000 0.330 190 F C 0.727 176.198 175.800 -0.548 0.000 1.056 190 F CA -0.382 57.324 58.000 -0.490 0.000 0.964 190 F CB 2.288 40.833 39.000 -0.759 0.000 1.258 190 F HN 0.522 nan 8.300 nan 0.000 0.484 191 G N 0.704 109.370 108.800 -0.223 0.000 2.696 191 G HA2 0.732 4.692 3.960 -0.000 0.000 0.295 191 G HA3 0.732 4.692 3.960 -0.000 0.000 0.295 191 G C -1.900 172.951 174.900 -0.081 0.000 1.398 191 G CA -0.938 44.061 45.100 -0.168 0.000 0.920 191 G HN 0.811 nan 8.290 nan 0.000 0.492 192 R N -0.592 119.887 120.500 -0.036 0.000 2.741 192 R HA 0.786 5.126 4.340 -0.000 0.000 0.274 192 R C -0.879 175.406 176.300 -0.026 0.000 1.029 192 R CA -0.738 55.354 56.100 -0.014 0.000 0.880 192 R CB 0.869 31.214 30.300 0.076 0.000 1.264 192 R HN 1.136 nan 8.270 nan 0.000 0.465 193 A N 1.245 124.040 122.820 -0.041 0.000 2.340 193 A HA 0.330 4.650 4.320 -0.000 0.000 0.268 193 A C -0.170 177.423 177.584 0.016 0.000 1.100 193 A CA -0.552 51.469 52.037 -0.028 0.000 0.803 193 A CB 0.603 19.577 19.000 -0.044 0.000 1.043 193 A HN 0.650 nan 8.150 nan 0.000 0.488 194 Q N 0.046 119.863 119.800 0.028 0.000 2.443 194 Q HA 0.080 4.420 4.340 -0.000 0.000 0.232 194 Q C 0.691 176.720 176.000 0.048 0.000 1.026 194 Q CA -0.243 55.580 55.803 0.034 0.000 0.924 194 Q CB 0.730 29.486 28.738 0.030 0.000 1.256 194 Q HN 0.898 nan 8.270 nan 0.000 0.519 195 E N 0.214 120.440 120.200 0.042 0.000 2.153 195 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 195 E C 1.453 178.103 176.600 0.083 0.000 0.988 195 E CA 0.962 57.395 56.400 0.054 0.000 0.811 195 E CB 0.234 29.955 29.700 0.036 0.000 0.746 195 E HN 0.443 nan 8.360 nan 0.000 0.466 196 V N 0.280 120.238 119.914 0.073 0.000 2.871 196 V HA -0.121 3.999 4.120 -0.000 0.000 0.256 196 V C 2.051 178.224 176.094 0.131 0.000 1.082 196 V CA 1.420 63.768 62.300 0.079 0.000 1.105 196 V CB -0.113 31.739 31.823 0.047 0.000 0.713 196 V HN 0.296 nan 8.190 nan 0.000 0.473 197 A N -1.454 121.452 122.820 0.143 0.000 1.911 197 A HA 0.117 4.437 4.320 -0.000 0.000 0.212 197 A C 1.537 179.287 177.584 0.278 0.000 1.189 197 A CA 0.683 52.839 52.037 0.198 0.000 0.639 197 A CB 0.002 19.081 19.000 0.132 0.000 0.839 197 A HN 0.363 nan 8.150 nan 0.000 0.449 198 K N -1.416 119.087 120.400 0.171 0.000 1.867 198 K HA -0.201 4.119 4.320 -0.000 0.000 0.140 198 K C -0.072 176.562 176.600 0.056 0.000 1.408 198 K CA 1.663 58.006 56.287 0.093 0.000 0.461 198 K CB -1.153 31.401 32.500 0.090 0.000 0.594 198 K HN 0.356 nan 8.250 nan 0.000 0.888 199 K N 0.892 121.255 120.400 -0.061 0.000 2.498 199 K HA 0.269 4.589 4.320 -0.000 0.000 0.207 199 K C 0.170 176.783 176.600 0.021 0.000 1.033 199 K CA 0.034 56.374 56.287 0.088 0.000 1.138 199 K CB -0.155 32.359 32.500 0.023 0.000 0.860 199 K HN 0.183 nan 8.250 nan 0.000 0.490 200 F N 1.018 121.063 119.950 0.157 0.000 2.399 200 F HA 0.344 4.871 4.527 -0.000 0.000 0.342 200 F C 0.632 176.477 175.800 0.075 0.000 1.106 200 F CA -0.364 57.675 58.000 0.066 0.000 1.196 200 F CB 0.825 39.849 39.000 0.040 0.000 1.163 200 F HN -0.142 nan 8.300 nan 0.000 0.547 201 M N 2.692 122.386 119.600 0.157 0.000 2.421 201 M HA 0.269 4.749 4.480 -0.000 0.000 0.287 201 M C -1.430 174.870 176.300 0.000 0.000 1.183 201 M CA -0.516 54.819 55.300 0.058 0.000 0.916 201 M CB 2.108 34.643 32.600 -0.108 0.000 1.701 201 M HN 0.663 nan 8.290 nan 0.000 0.470 202 E N 3.845 124.053 120.200 0.012 0.000 2.115 202 E HA 0.448 4.798 4.350 -0.000 0.000 0.282 202 E C -1.776 174.809 176.600 -0.026 0.000 0.987 202 E CA -0.464 55.930 56.400 -0.009 0.000 0.797 202 E CB 0.967 30.669 29.700 0.004 0.000 1.086 202 E HN 0.587 nan 8.360 nan 0.000 0.397 203 I N 4.665 125.212 120.570 -0.038 0.000 2.418 203 I HA 0.244 4.413 4.170 -0.000 0.000 0.287 203 I C 0.050 176.158 176.117 -0.016 0.000 1.008 203 I CA -0.481 60.799 61.300 -0.033 0.000 1.104 203 I CB 1.497 39.468 38.000 -0.048 0.000 1.264 203 I HN 0.502 nan 8.210 nan 0.000 0.438 204 R N 4.069 124.563 120.500 -0.010 0.000 2.638 204 R HA 0.328 4.668 4.340 -0.000 0.000 0.268 204 R C 1.179 177.482 176.300 0.004 0.000 1.006 204 R CA 1.114 57.212 56.100 -0.003 0.000 1.088 204 R CB 0.034 30.332 30.300 -0.004 0.000 0.950 204 R HN 0.994 nan 8.270 nan 0.000 0.419 205 G N 1.423 110.227 108.800 0.007 0.000 2.253 205 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.251 205 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.251 205 G C 0.319 175.233 174.900 0.023 0.000 0.998 205 G CA 0.171 45.279 45.100 0.014 0.000 0.621 205 G HN 0.495 nan 8.290 nan 0.000 0.524 206 L N -0.361 120.875 121.223 0.021 0.000 2.806 206 L HA 0.618 4.958 4.340 -0.000 0.000 0.242 206 L C 1.896 178.778 176.870 0.021 0.000 1.068 206 L CA 2.267 57.128 54.840 0.035 0.000 0.923 206 L CB 0.379 42.465 42.059 0.044 0.000 1.364 206 L HN 1.637 nan 8.230 nan 0.000 0.511 207 G N 0.190 108.991 108.800 0.002 0.000 2.503 207 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.235 207 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.235 207 G C -0.278 174.610 174.900 -0.019 0.000 1.179 207 G CA -0.289 44.808 45.100 -0.005 0.000 0.944 207 G HN -0.054 nan 8.290 nan 0.000 0.580 208 I N 2.379 122.939 120.570 -0.017 0.000 2.371 208 I HA 0.518 4.688 4.170 -0.000 0.000 0.290 208 I C 0.980 177.087 176.117 -0.018 0.000 1.028 208 I CA -0.135 61.158 61.300 -0.013 0.000 1.345 208 I CB 0.191 38.169 38.000 -0.037 0.000 1.407 208 I HN 0.702 nan 8.210 nan 0.000 0.501 209 I N 2.952 123.464 120.570 -0.098 0.000 2.689 209 I HA 0.499 4.669 4.170 -0.000 0.000 0.299 209 I C -0.303 175.678 176.117 -0.227 0.000 1.059 209 I CA -0.871 60.208 61.300 -0.369 0.000 1.055 209 I CB 2.164 39.550 38.000 -1.024 0.000 1.243 209 I HN 0.517 nan 8.210 nan 0.000 0.425 210 N N 3.874 122.444 118.700 -0.217 0.000 2.558 210 N HA 0.264 5.004 4.740 -0.000 0.000 0.233 210 N C 0.803 176.192 175.510 -0.202 0.000 1.038 210 N CA -0.519 52.419 53.050 -0.186 0.000 0.934 210 N CB 1.282 39.698 38.487 -0.117 0.000 1.175 210 N HN 0.635 nan 8.380 nan 0.000 0.512 211 V N 2.897 122.678 119.914 -0.221 0.000 2.313 211 V HA -0.302 3.817 4.120 -0.000 0.000 0.253 211 V C 2.240 178.377 176.094 0.071 0.000 1.070 211 V CA 1.963 64.213 62.300 -0.085 0.000 1.057 211 V CB -0.629 31.044 31.823 -0.251 0.000 0.653 211 V HN 0.768 nan 8.190 nan 0.000 0.450 212 E N -0.372 119.841 120.200 0.021 0.000 2.047 212 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 212 E C 2.521 179.147 176.600 0.043 0.000 0.987 212 E CA 0.928 57.355 56.400 0.046 0.000 0.799 212 E CB 0.009 29.706 29.700 -0.005 0.000 0.752 212 E HN 0.351 nan 8.360 nan 0.000 0.449 213 R N -0.199 120.322 120.500 0.035 0.000 2.092 213 R HA -0.096 4.244 4.340 -0.000 0.000 0.231 213 R C 2.183 178.507 176.300 0.040 0.000 1.119 213 R CA 0.877 57.008 56.100 0.051 0.000 0.970 213 R CB -0.805 29.547 30.300 0.086 0.000 0.864 213 R HN 0.256 nan 8.270 nan 0.000 0.440 214 F N -0.521 119.265 119.950 -0.274 0.000 2.113 214 F HA -0.150 4.377 4.527 -0.000 0.000 0.297 214 F C 1.418 176.792 175.800 -0.711 0.000 1.103 214 F CA 1.292 58.941 58.000 -0.586 0.000 1.248 214 F CB -0.343 38.091 39.000 -0.943 0.000 0.999 214 F HN 0.005 nan 8.300 nan 0.000 0.475 215 Y N -0.905 119.491 120.300 0.159 0.000 2.500 215 Y HA 0.497 5.047 4.550 -0.000 0.000 0.246 215 Y C 1.064 176.988 175.900 0.040 0.000 1.146 215 Y CA -0.173 57.969 58.100 0.070 0.000 1.230 215 Y CB 0.002 38.490 38.460 0.045 0.000 1.214 215 Y HN 0.054 nan 8.280 nan 0.000 0.526 216 G N 0.318 109.195 108.800 0.127 0.000 2.746 216 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.685 216 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.685 216 G C 0.260 175.213 174.900 0.088 0.000 1.350 216 G CA -0.392 44.758 45.100 0.084 0.000 0.837 216 G HN 0.205 nan 8.290 nan 0.000 0.564 217 L N 0.279 121.538 121.223 0.060 0.000 2.362 217 L HA -0.090 4.250 4.340 -0.000 0.000 0.219 217 L C 2.950 179.856 176.870 0.060 0.000 1.134 217 L CA 1.749 56.622 54.840 0.056 0.000 0.807 217 L CB -0.299 41.783 42.059 0.038 0.000 0.927 217 L HN 0.694 nan 8.230 nan 0.000 0.447 218 Q N 0.155 119.991 119.800 0.060 0.000 2.234 218 Q HA -0.175 4.165 4.340 -0.000 0.000 0.206 218 Q C 1.341 177.376 176.000 0.058 0.000 0.980 218 Q CA 1.343 57.177 55.803 0.052 0.000 0.869 218 Q CB -0.037 28.729 28.738 0.046 0.000 0.912 218 Q HN 0.703 nan 8.270 nan 0.000 0.436 219 I N -3.689 116.931 120.570 0.082 0.000 3.936 219 I HA 0.281 4.451 4.170 -0.000 0.000 0.330 219 I C -0.087 176.113 176.117 0.139 0.000 1.509 219 I CA -0.478 60.877 61.300 0.092 0.000 1.126 219 I CB 0.321 38.366 38.000 0.074 0.000 1.115 219 I HN -0.153 nan 8.210 nan 0.000 0.424 220 T N -1.540 113.088 114.554 0.122 0.000 2.924 220 T HA 0.758 5.108 4.350 -0.000 0.000 0.291 220 T C -0.675 174.066 174.700 0.068 0.000 1.045 220 T CA -0.730 61.449 62.100 0.131 0.000 1.015 220 T CB 2.674 71.621 68.868 0.133 0.000 1.103 220 T HN 0.292 nan 8.240 nan 0.000 0.496 221 K N 0.509 120.928 120.400 0.032 0.000 2.542 221 K HA 0.310 4.630 4.320 -0.000 0.000 0.259 221 K C 0.551 177.147 176.600 -0.007 0.000 0.932 221 K CA -0.629 55.669 56.287 0.017 0.000 0.820 221 K CB 2.344 34.854 32.500 0.018 0.000 1.345 221 K HN 0.607 nan 8.250 nan 0.000 0.432 222 Q N 2.458 122.265 119.800 0.012 0.000 2.079 222 Q HA -0.080 4.260 4.340 -0.000 0.000 0.200 222 Q C -0.330 175.681 176.000 0.020 0.000 0.974 222 Q CA 1.683 57.493 55.803 0.012 0.000 0.840 222 Q CB 0.183 28.938 28.738 0.028 0.000 0.898 222 Q HN 0.577 nan 8.270 nan 0.000 0.430 223 R N -3.049 117.478 120.500 0.046 0.000 2.764 223 R HA 0.759 5.099 4.340 -0.000 0.000 0.270 223 R C -1.247 175.104 176.300 0.085 0.000 1.014 223 R CA -0.610 55.537 56.100 0.078 0.000 0.904 223 R CB 1.200 31.597 30.300 0.162 0.000 1.236 223 R HN -0.117 nan 8.270 nan 0.000 0.466 224 T N -0.780 113.818 114.554 0.072 0.000 2.894 224 T HA 0.261 4.611 4.350 -0.000 0.000 0.309 224 T C -1.540 173.072 174.700 -0.146 0.000 1.208 224 T CA -0.756 61.344 62.100 0.001 0.000 1.016 224 T CB 1.721 70.544 68.868 -0.075 0.000 1.192 224 T HN 0.631 nan 8.240 nan 0.000 0.491 225 E N 3.889 123.885 120.200 -0.340 0.000 2.089 225 E HA 0.333 4.683 4.350 -0.000 0.000 0.284 225 E C -0.259 176.070 176.600 -0.451 0.000 1.023 225 E CA -0.455 55.452 56.400 -0.823 0.000 0.819 225 E CB 0.390 29.624 29.700 -0.776 0.000 1.076 225 E HN 0.553 nan 8.360 nan 0.000 0.396 226 I N 4.691 125.010 120.570 -0.418 0.000 2.533 226 I HA -0.053 4.117 4.170 -0.000 0.000 0.284 226 I C 1.115 177.090 176.117 -0.236 0.000 1.109 226 I CA 0.575 61.713 61.300 -0.270 0.000 1.412 226 I CB 0.707 38.580 38.000 -0.212 0.000 1.396 226 I HN 0.670 nan 8.210 nan 0.000 0.543 227 Q N 4.347 124.004 119.800 -0.240 0.000 2.254 227 Q HA 0.300 4.640 4.340 -0.000 0.000 0.259 227 Q C -0.639 175.151 176.000 -0.350 0.000 0.815 227 Q CA -0.139 55.527 55.803 -0.229 0.000 0.961 227 Q CB 1.297 29.915 28.738 -0.199 0.000 1.140 227 Q HN 0.513 nan 8.270 nan 0.000 0.502 228 L N 0.653 121.643 121.223 -0.388 0.000 2.381 228 L HA 0.586 4.926 4.340 -0.000 0.000 0.268 228 L C -1.445 175.329 176.870 -0.160 0.000 0.997 228 L CA -0.405 54.229 54.840 -0.344 0.000 0.818 228 L CB 2.110 43.861 42.059 -0.513 0.000 1.310 228 L HN -0.023 nan 8.230 nan 0.000 0.416 229 M N 4.886 124.454 119.600 -0.054 0.000 2.197 229 M HA 0.553 5.033 4.480 -0.000 0.000 0.301 229 M C -1.949 174.291 176.300 -0.100 0.000 0.987 229 M CA -0.682 54.606 55.300 -0.020 0.000 0.921 229 M CB 1.783 34.453 32.600 0.117 0.000 1.569 229 M HN 0.429 nan 8.290 nan 0.000 0.431 230 V N 5.779 125.613 119.914 -0.132 0.000 2.407 230 V HA 0.524 4.644 4.120 -0.000 0.000 0.291 230 V C -1.386 174.609 176.094 -0.165 0.000 1.018 230 V CA -0.403 61.775 62.300 -0.203 0.000 0.842 230 V CB 1.771 33.495 31.823 -0.164 0.000 0.996 230 V HN 0.948 nan 8.190 nan 0.000 0.426 231 N N 5.874 124.430 118.700 -0.239 0.000 2.425 231 N HA 0.492 5.232 4.740 -0.000 0.000 0.268 231 N C -0.862 174.611 175.510 -0.062 0.000 0.991 231 N CA -0.417 52.590 53.050 -0.071 0.000 0.931 231 N CB 1.092 39.624 38.487 0.075 0.000 1.130 231 N HN 0.744 nan 8.380 nan 0.000 0.493 232 L N 4.034 125.239 121.223 -0.030 0.000 2.260 232 L HA 0.379 4.719 4.340 -0.000 0.000 0.289 232 L C -0.196 176.673 176.870 -0.001 0.000 1.057 232 L CA -0.614 54.212 54.840 -0.024 0.000 0.811 232 L CB 0.556 42.600 42.059 -0.025 0.000 1.184 232 L HN 0.367 nan 8.230 nan 0.000 0.429 233 L N 2.339 123.564 121.223 0.003 0.000 2.325 233 L HA 0.286 4.625 4.340 -0.000 0.000 0.279 233 L C 1.384 178.258 176.870 0.007 0.000 1.054 233 L CA -0.225 54.624 54.840 0.014 0.000 0.804 233 L CB 1.965 44.039 42.059 0.024 0.000 1.200 233 L HN 0.807 nan 8.230 nan 0.000 0.436 234 S N 3.270 118.975 115.700 0.008 0.000 2.335 234 S HA -0.010 4.460 4.470 -0.000 0.000 0.216 234 S C 0.766 175.369 174.600 0.005 0.000 1.032 234 S CA 0.473 58.675 58.200 0.004 0.000 1.000 234 S CB -0.284 62.919 63.200 0.004 0.000 0.928 234 S HN 0.404 nan 8.310 nan 0.000 0.434 235 L N 1.594 122.822 121.223 0.008 0.000 2.456 235 L HA 0.557 4.897 4.340 -0.000 0.000 0.257 235 L C 0.931 177.808 176.870 0.011 0.000 1.162 235 L CA 0.059 54.904 54.840 0.008 0.000 0.808 235 L CB 0.450 42.515 42.059 0.010 0.000 1.136 235 L HN 0.549 nan 8.230 nan 0.000 0.466 236 E N 2.226 122.432 120.200 0.010 0.000 2.206 236 E HA 0.190 4.540 4.350 -0.000 0.000 0.244 236 E C -0.346 176.263 176.600 0.014 0.000 1.055 236 E CA -0.786 55.621 56.400 0.011 0.000 0.970 236 E CB -0.165 29.540 29.700 0.008 0.000 1.256 236 E HN 0.498 nan 8.360 nan 0.000 0.456 237 K N -0.206 120.205 120.400 0.018 0.000 2.297 237 K HA 0.602 4.922 4.320 -0.000 0.000 0.286 237 K C 0.535 177.149 176.600 0.023 0.000 1.053 237 K CA -0.293 56.006 56.287 0.020 0.000 0.940 237 K CB 0.950 33.463 32.500 0.022 0.000 1.019 237 K HN 0.383 nan 8.250 nan 0.000 0.475 241 V N 3.716 123.655 119.914 0.042 0.000 2.557 241 V HA 0.049 4.169 4.120 -0.000 0.000 0.301 241 V C 2.140 178.289 176.094 0.093 0.000 1.026 241 V CA 1.593 63.923 62.300 0.050 0.000 1.137 241 V CB 1.043 32.893 31.823 0.045 0.000 0.917 241 V HN 0.657 nan 8.190 nan 0.000 0.484 242 T N 4.532 119.147 114.554 0.102 0.000 2.721 242 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 242 T C 1.384 176.278 174.700 0.322 0.000 1.038 242 T CA 2.196 64.402 62.100 0.177 0.000 1.145 242 T CB -0.299 68.668 68.868 0.166 0.000 0.858 242 T HN 0.527 nan 8.240 nan 0.000 0.459 243 F N 1.023 120.989 119.950 0.027 0.000 2.456 243 F HA 0.307 4.834 4.527 -0.000 0.000 0.298 243 F C 2.407 178.218 175.800 0.017 0.000 1.104 243 F CA 0.371 58.387 58.000 0.027 0.000 1.435 243 F CB -0.506 38.507 39.000 0.021 0.000 1.078 243 F HN 0.385 nan 8.300 nan 0.000 0.546 244 E N 0.546 120.862 120.200 0.193 0.000 2.122 244 E HA -0.160 4.190 4.350 -0.000 0.000 0.190 244 E C 2.168 178.808 176.600 0.067 0.000 0.977 244 E CA 0.581 57.043 56.400 0.104 0.000 0.820 244 E CB 0.072 29.823 29.700 0.085 0.000 0.770 244 E HN 0.392 nan 8.360 nan 0.000 0.462 245 R N -0.256 120.285 120.500 0.069 0.000 2.307 245 R HA 0.000 4.340 4.340 -0.000 0.000 0.199 245 R C 1.560 177.868 176.300 0.013 0.000 1.000 245 R CA 0.518 56.642 56.100 0.040 0.000 1.023 245 R CB -0.011 30.313 30.300 0.040 0.000 0.908 245 R HN 0.107 nan 8.270 nan 0.000 0.473 246 L N 0.180 121.410 121.223 0.011 0.000 2.298 246 L HA 0.357 4.697 4.340 -0.000 0.000 0.209 246 L C 1.104 177.939 176.870 -0.058 0.000 1.084 246 L CA 1.687 56.496 54.840 -0.051 0.000 0.816 246 L CB 0.100 42.122 42.059 -0.062 0.000 0.967 246 L HN 0.565 nan 8.230 nan 0.000 0.460 247 G N -1.088 107.693 108.800 -0.031 0.000 2.203 247 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.231 247 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.231 247 G C 0.966 175.828 174.900 -0.062 0.000 1.058 247 G CA 0.669 45.755 45.100 -0.025 0.000 0.781 247 G HN 0.341 nan 8.290 nan 0.000 0.496 248 T N -1.990 112.505 114.554 -0.099 0.000 2.746 248 T HA 0.100 4.449 4.350 -0.000 0.000 0.267 248 T C 0.916 175.566 174.700 -0.083 0.000 1.039 248 T CA 1.790 63.799 62.100 -0.152 0.000 1.142 248 T CB -0.105 68.601 68.868 -0.271 0.000 0.866 248 T HN 1.139 nan 8.240 nan 0.000 0.444 249 E N 1.694 121.871 120.200 -0.038 0.000 2.238 249 E HA 0.530 4.880 4.350 -0.000 0.000 0.267 249 E C -1.203 175.378 176.600 -0.032 0.000 0.887 249 E CA -1.454 54.930 56.400 -0.027 0.000 0.769 249 E CB 1.312 31.010 29.700 -0.003 0.000 1.187 249 E HN 0.188 nan 8.360 nan 0.000 0.416 250 L N 0.892 122.094 121.223 -0.034 0.000 2.360 250 L HA 0.353 4.693 4.340 -0.000 0.000 0.276 250 L C 0.060 176.906 176.870 -0.040 0.000 1.121 250 L CA -0.366 54.441 54.840 -0.055 0.000 0.845 250 L CB -0.395 41.657 42.059 -0.012 0.000 1.143 250 L HN 0.447 nan 8.230 nan 0.000 0.452 251 K N 2.973 123.336 120.400 -0.061 0.000 2.126 251 K HA 0.589 4.909 4.320 -0.000 0.000 0.257 251 K C -0.342 176.279 176.600 0.036 0.000 1.007 251 K CA -0.707 55.580 56.287 -0.000 0.000 0.928 251 K CB 0.975 33.511 32.500 0.061 0.000 1.013 251 K HN 0.569 nan 8.250 nan 0.000 0.473 252 K N 0.888 121.303 120.400 0.025 0.000 2.372 252 K HA 0.368 4.688 4.320 -0.000 0.000 0.251 252 K C -1.250 175.328 176.600 -0.037 0.000 1.055 252 K CA -1.014 55.295 56.287 0.038 0.000 0.879 252 K CB 2.092 34.606 32.500 0.023 0.000 1.384 252 K HN 0.460 nan 8.250 nan 0.000 0.465 253 Q N 0.981 120.772 119.800 -0.015 0.000 2.378 253 Q HA 0.270 4.610 4.340 -0.000 0.000 0.262 253 Q C -1.973 174.014 176.000 -0.022 0.000 0.978 253 Q CA -0.622 55.134 55.803 -0.077 0.000 0.918 253 Q CB 2.065 30.732 28.738 -0.118 0.000 1.415 253 Q HN 0.453 nan 8.270 nan 0.000 0.409 254 R N 2.650 123.129 120.500 -0.034 0.000 2.265 254 R HA 0.655 4.995 4.340 -0.000 0.000 0.319 254 R C -1.646 174.648 176.300 -0.009 0.000 1.006 254 R CA -0.416 55.676 56.100 -0.013 0.000 0.880 254 R CB 0.808 31.100 30.300 -0.014 0.000 1.077 254 R HN 0.560 nan 8.270 nan 0.000 0.454 255 L N 6.181 127.404 121.223 0.000 0.000 2.404 255 L HA 0.388 4.728 4.340 -0.000 0.000 0.272 255 L C -0.925 175.949 176.870 0.007 0.000 0.980 255 L CA -0.583 54.258 54.840 0.002 0.000 0.836 255 L CB 1.486 43.546 42.059 0.002 0.000 1.238 255 L HN 0.774 nan 8.230 nan 0.000 0.408 256 L N 5.995 127.225 121.223 0.012 0.000 3.634 256 L HA -0.147 4.193 4.340 -0.000 0.000 0.423 256 L C 1.102 177.989 176.870 0.029 0.000 1.253 256 L CA 1.559 56.413 54.840 0.024 0.000 0.885 256 L CB -1.189 40.889 42.059 0.032 0.000 1.789 256 L HN 1.134 nan 8.230 nan 0.000 0.904 257 G N -2.767 106.046 108.800 0.021 0.000 2.253 257 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.251 257 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.251 257 G C 0.300 175.214 174.900 0.023 0.000 0.998 257 G CA 0.041 45.155 45.100 0.023 0.000 0.621 257 G HN 0.770 nan 8.290 nan 0.000 0.524 258 V N 2.208 122.134 119.914 0.021 0.000 2.439 258 V HA 0.413 4.533 4.120 -0.000 0.000 0.282 258 V C -0.105 175.998 176.094 0.014 0.000 1.039 258 V CA -0.948 61.363 62.300 0.018 0.000 0.913 258 V CB 1.700 33.528 31.823 0.009 0.000 0.983 258 V HN 0.264 nan 8.190 nan 0.000 0.460 259 D N 5.103 125.516 120.400 0.022 0.000 2.317 259 D HA 0.430 5.070 4.640 -0.000 0.000 0.252 259 D C -0.415 175.909 176.300 0.041 0.000 1.174 259 D CA 0.190 54.206 54.000 0.027 0.000 0.866 259 D CB 1.552 42.370 40.800 0.031 0.000 1.127 259 D HN 0.314 nan 8.370 nan 0.000 0.467 260 L N 1.229 122.478 121.223 0.043 0.000 2.342 260 L HA 0.301 4.641 4.340 -0.000 0.000 0.271 260 L C 0.624 177.550 176.870 0.094 0.000 1.008 260 L CA -0.907 53.964 54.840 0.051 0.000 0.818 260 L CB 1.833 43.905 42.059 0.022 0.000 1.296 260 L HN 0.110 nan 8.230 nan 0.000 0.427 261 S N 1.333 117.098 115.700 0.110 0.000 2.549 261 S HA 0.307 4.776 4.470 -0.000 0.000 0.283 261 S C -0.672 174.010 174.600 0.138 0.000 1.320 261 S CA -0.111 58.175 58.200 0.143 0.000 1.058 261 S CB 0.241 63.606 63.200 0.276 0.000 0.882 261 S HN 0.337 nan 8.310 nan 0.000 0.498 262 F N 3.355 123.244 119.950 -0.102 0.000 2.495 262 F HA 0.633 5.160 4.527 -0.000 0.000 0.327 262 F C -1.217 174.438 175.800 -0.242 0.000 1.103 262 F CA -0.852 57.092 58.000 -0.092 0.000 0.949 262 F CB 0.858 39.816 39.000 -0.071 0.000 1.142 262 F HN 0.492 nan 8.300 nan 0.000 0.457 263 Y N 2.953 122.801 120.300 -0.754 0.000 2.512 263 Y HA 0.449 4.999 4.550 -0.000 0.000 0.348 263 Y C -0.846 174.510 175.900 -0.906 0.000 0.990 263 Y CA -0.934 56.827 58.100 -0.565 0.000 1.033 263 Y CB 2.191 40.474 38.460 -0.295 0.000 1.259 263 Y HN 0.547 nan 8.280 nan 0.000 0.461 264 E N 4.045 124.053 120.200 -0.320 0.000 2.244 264 E HA 0.604 4.954 4.350 -0.000 0.000 0.260 264 E C -1.606 174.957 176.600 -0.062 0.000 0.884 264 E CA -0.569 55.696 56.400 -0.226 0.000 0.777 264 E CB 1.331 31.006 29.700 -0.043 0.000 1.197 264 E HN 0.603 nan 8.360 nan 0.000 0.416 265 I N 1.311 121.845 120.570 -0.061 0.000 2.647 265 I HA 0.711 4.881 4.170 -0.000 0.000 0.295 265 I C -2.791 173.312 176.117 -0.024 0.000 1.078 265 I CA -2.743 58.538 61.300 -0.031 0.000 1.048 265 I CB 2.489 40.462 38.000 -0.045 0.000 1.239 265 I HN 0.253 nan 8.210 nan 0.000 0.421 266 P HA 0.400 nan 4.420 nan 0.000 0.284 266 P C -0.566 176.726 177.300 -0.013 0.000 1.253 266 P CA -0.233 62.863 63.100 -0.007 0.000 0.800 266 P CB 1.789 33.489 31.700 0.001 0.000 0.961 267 I N 1.693 122.256 120.570 -0.012 0.000 2.529 267 I HA 0.235 4.405 4.170 -0.000 0.000 0.284 267 I C 0.963 177.074 176.117 -0.010 0.000 1.082 267 I CA 0.677 61.968 61.300 -0.015 0.000 1.406 267 I CB 0.684 38.676 38.000 -0.014 0.000 1.405 267 I HN 0.358 nan 8.210 nan 0.000 0.548 268 S N 7.490 123.183 115.700 -0.011 0.000 2.543 268 S HA 0.491 4.961 4.470 -0.000 0.000 0.273 268 S C -2.771 171.824 174.600 -0.008 0.000 1.152 268 S CA -1.170 57.026 58.200 -0.008 0.000 0.910 268 S CB 1.713 64.909 63.200 -0.007 0.000 1.105 268 S HN 0.366 nan 8.310 nan 0.000 0.465 269 P HA 0.384 nan 4.420 nan 0.000 0.271 269 P C 0.824 178.121 177.300 -0.005 0.000 1.218 269 P CA 0.890 63.986 63.100 -0.006 0.000 0.780 269 P CB 0.617 32.314 31.700 -0.004 0.000 0.901 270 G N 1.475 110.272 108.800 -0.005 0.000 2.179 270 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.220 270 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.220 270 G C 0.035 174.932 174.900 -0.006 0.000 0.990 270 G CA 0.114 45.212 45.100 -0.004 0.000 0.646 270 G HN 0.964 nan 8.290 nan 0.000 0.517 271 R N -1.061 119.435 120.500 -0.008 0.000 2.633 271 R HA 0.573 4.913 4.340 -0.000 0.000 0.255 271 R C -1.332 174.960 176.300 -0.013 0.000 1.106 271 R CA -1.160 54.934 56.100 -0.010 0.000 0.959 271 R CB 0.907 31.200 30.300 -0.011 0.000 1.259 271 R HN -0.044 nan 8.270 nan 0.000 0.453 272 K N 2.430 122.822 120.400 -0.014 0.000 2.258 272 K HA 0.179 4.499 4.320 -0.000 0.000 0.284 272 K C 0.479 177.064 176.600 -0.026 0.000 1.051 272 K CA -0.325 55.951 56.287 -0.019 0.000 0.923 272 K CB 1.602 34.092 32.500 -0.017 0.000 1.046 272 K HN 0.713 nan 8.250 nan 0.000 0.474 273 T N 0.909 115.445 114.554 -0.030 0.000 2.699 273 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 273 T C 1.925 176.594 174.700 -0.053 0.000 1.036 273 T CA 2.322 64.397 62.100 -0.041 0.000 1.147 273 T CB -0.113 68.730 68.868 -0.041 0.000 0.862 273 T HN 0.741 nan 8.240 nan 0.000 0.446 274 S N 1.560 117.231 115.700 -0.049 0.000 2.402 274 S HA -0.202 4.268 4.470 -0.000 0.000 0.233 274 S C 1.867 176.434 174.600 -0.054 0.000 1.030 274 S CA 1.465 59.630 58.200 -0.058 0.000 1.003 274 S CB -0.401 62.776 63.200 -0.038 0.000 0.813 274 S HN 0.438 nan 8.310 nan 0.000 0.477 275 E N 0.999 121.181 120.200 -0.031 0.000 2.106 275 E HA 0.049 4.399 4.350 -0.000 0.000 0.192 275 E C 2.000 178.583 176.600 -0.028 0.000 0.984 275 E CA 1.091 57.483 56.400 -0.013 0.000 0.806 275 E CB -0.230 29.468 29.700 -0.003 0.000 0.750 275 E HN 0.532 nan 8.360 nan 0.000 0.458 276 I N 0.609 121.150 120.570 -0.049 0.000 2.439 276 I HA -0.184 3.986 4.170 -0.000 0.000 0.251 276 I C 1.904 177.952 176.117 -0.115 0.000 1.139 276 I CA 0.808 62.067 61.300 -0.067 0.000 1.438 276 I CB -0.859 37.103 38.000 -0.063 0.000 1.085 276 I HN 0.140 nan 8.210 nan 0.000 0.427 277 I N 1.166 121.657 120.570 -0.132 0.000 2.202 277 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 277 I C 2.485 178.482 176.117 -0.200 0.000 1.091 277 I CA 1.317 62.502 61.300 -0.192 0.000 1.368 277 I CB -1.187 36.694 38.000 -0.198 0.000 1.058 277 I HN 0.309 nan 8.210 nan 0.000 0.410 278 E N 0.607 120.714 120.200 -0.155 0.000 2.085 278 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 278 E C 2.357 179.015 176.600 0.097 0.000 0.994 278 E CA 1.728 58.091 56.400 -0.062 0.000 0.801 278 E CB -0.072 29.659 29.700 0.052 0.000 0.743 278 E HN 0.329 nan 8.360 nan 0.000 0.453 279 S N 0.243 115.955 115.700 0.019 0.000 2.382 279 S HA -0.159 4.311 4.470 -0.000 0.000 0.228 279 S C 2.022 176.578 174.600 -0.073 0.000 1.027 279 S CA 0.916 59.118 58.200 0.005 0.000 0.991 279 S CB -0.132 63.057 63.200 -0.018 0.000 0.823 279 S HN 0.393 nan 8.310 nan 0.000 0.469 280 A N 0.890 123.575 122.820 -0.225 0.000 1.902 280 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 280 A C 2.300 179.687 177.584 -0.329 0.000 1.181 280 A CA 1.377 53.086 52.037 -0.547 0.000 0.623 280 A CB -0.795 17.679 19.000 -0.876 0.000 0.818 280 A HN 0.350 nan 8.150 nan 0.000 0.443 281 V N 0.184 120.019 119.914 -0.131 0.000 2.343 281 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 281 V C 2.407 178.641 176.094 0.233 0.000 1.051 281 V CA 2.053 64.397 62.300 0.073 0.000 1.036 281 V CB -0.644 31.237 31.823 0.096 0.000 0.654 281 V HN 0.578 nan 8.190 nan 0.000 0.451 282 I N 0.313 120.989 120.570 0.176 0.000 2.286 282 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 282 I C 2.299 178.479 176.117 0.106 0.000 1.115 282 I CA 1.957 63.317 61.300 0.100 0.000 1.392 282 I CB -0.377 37.639 38.000 0.027 0.000 1.065 282 I HN 0.390 nan 8.210 nan 0.000 0.418 283 D N 0.832 121.300 120.400 0.113 0.000 2.097 283 D HA -0.268 4.372 4.640 -0.000 0.000 0.197 283 D C 2.079 178.525 176.300 0.244 0.000 0.984 283 D CA 1.234 55.331 54.000 0.161 0.000 0.826 283 D CB -0.145 40.748 40.800 0.157 0.000 0.973 283 D HN 0.278 nan 8.370 nan 0.000 0.460 284 F N 1.379 121.421 119.950 0.154 0.000 2.091 284 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 284 F C 1.936 177.830 175.800 0.158 0.000 1.103 284 F CA 1.643 59.770 58.000 0.212 0.000 1.228 284 F CB -0.189 38.926 39.000 0.192 0.000 0.984 284 F HN -0.126 nan 8.300 nan 0.000 0.477 285 K N 0.461 120.816 120.400 -0.076 0.000 2.057 285 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 285 K C 2.166 178.703 176.600 -0.105 0.000 1.050 285 K CA 1.786 57.933 56.287 -0.233 0.000 0.935 285 K CB -0.489 31.991 32.500 -0.032 0.000 0.715 285 K HN 0.357 nan 8.250 nan 0.000 0.439 286 L N 1.336 122.563 121.223 0.007 0.000 1.989 286 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 286 L C 2.374 179.297 176.870 0.088 0.000 1.071 286 L CA 1.547 56.437 54.840 0.083 0.000 0.749 286 L CB -0.363 41.797 42.059 0.169 0.000 0.890 286 L HN 0.132 nan 8.230 nan 0.000 0.431 287 K N -1.272 119.163 120.400 0.057 0.000 2.152 287 K HA -0.234 4.085 4.320 -0.000 0.000 0.206 287 K C 2.194 178.774 176.600 -0.034 0.000 1.048 287 K CA 1.123 57.416 56.287 0.010 0.000 0.933 287 K CB -0.261 32.254 32.500 0.025 0.000 0.721 287 K HN 0.338 nan 8.250 nan 0.000 0.447 288 H N 0.382 119.327 119.070 -0.208 0.000 2.462 288 H HA 0.005 4.560 4.556 -0.000 0.000 0.292 288 H C 1.460 176.704 175.328 -0.140 0.000 1.049 288 H CA 1.647 57.547 56.048 -0.247 0.000 1.334 288 H CB 0.289 29.753 29.762 -0.498 0.000 1.404 288 H HN 0.154 nan 8.280 nan 0.000 0.544 289 S N -1.415 114.341 115.700 0.093 0.000 2.593 289 S HA 0.231 4.701 4.470 -0.000 0.000 0.217 289 S C 1.596 176.221 174.600 0.042 0.000 0.966 289 S CA 0.484 58.734 58.200 0.084 0.000 0.914 289 S CB 0.239 63.475 63.200 0.060 0.000 0.776 289 S HN 0.641 nan 8.310 nan 0.000 0.523 290 G N 0.230 109.039 108.800 0.015 0.000 2.213 290 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.226 290 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.226 290 G C -0.196 174.724 174.900 0.034 0.000 0.992 290 G CA -0.013 45.091 45.100 0.006 0.000 0.632 290 G HN 0.638 nan 8.290 nan 0.000 0.511 291 Y N 1.790 122.077 120.300 -0.022 0.000 2.350 291 Y HA 0.650 5.200 4.550 -0.000 0.000 0.340 291 Y C -0.002 175.893 175.900 -0.009 0.000 1.006 291 Y CA -0.965 57.127 58.100 -0.014 0.000 1.166 291 Y CB 0.900 39.354 38.460 -0.011 0.000 1.168 291 Y HN 0.167 nan 8.280 nan 0.000 0.502 292 N N 3.509 121.772 118.700 -0.729 0.000 2.518 292 N HA 0.211 4.951 4.740 -0.000 0.000 0.254 292 N C 0.194 175.318 175.510 -0.643 0.000 0.979 292 N CA -0.143 52.622 53.050 -0.474 0.000 0.930 292 N CB 1.216 39.536 38.487 -0.279 0.000 1.152 292 N HN 0.659 nan 8.380 nan 0.000 0.505 293 S N 2.001 117.489 115.700 -0.353 0.000 2.365 293 S HA -0.238 4.232 4.470 -0.000 0.000 0.225 293 S C 1.942 176.496 174.600 -0.077 0.000 1.039 293 S CA 1.615 59.751 58.200 -0.107 0.000 1.033 293 S CB -0.356 62.902 63.200 0.096 0.000 0.887 293 S HN 0.771 nan 8.310 nan 0.000 0.447 294 A N 1.578 124.341 122.820 -0.096 0.000 1.859 294 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 294 A C 2.168 179.704 177.584 -0.080 0.000 1.198 294 A CA 1.565 53.552 52.037 -0.083 0.000 0.629 294 A CB -0.968 17.949 19.000 -0.139 0.000 0.830 294 A HN 0.459 nan 8.150 nan 0.000 0.446 295 L N -0.706 120.416 121.223 -0.169 0.000 2.079 295 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 295 L C 2.390 179.190 176.870 -0.117 0.000 1.081 295 L CA 1.656 56.393 54.840 -0.171 0.000 0.752 295 L CB -0.567 41.384 42.059 -0.181 0.000 0.896 295 L HN 0.421 nan 8.230 nan 0.000 0.433 296 D N -0.210 120.108 120.400 -0.137 0.000 2.144 296 D HA -0.230 4.410 4.640 -0.000 0.000 0.200 296 D C 1.983 178.311 176.300 0.046 0.000 0.978 296 D CA 0.863 54.828 54.000 -0.059 0.000 0.833 296 D CB 0.002 40.759 40.800 -0.071 0.000 0.961 296 D HN 0.220 nan 8.370 nan 0.000 0.470 297 F N 0.947 120.856 119.950 -0.069 0.000 2.134 297 F HA -0.078 4.449 4.527 0.000 0.000 0.299 297 F C 2.038 177.813 175.800 -0.041 0.000 1.097 297 F CA 1.251 59.229 58.000 -0.036 0.000 1.264 297 F CB -0.290 38.684 39.000 -0.043 0.000 1.001 297 F HN -0.036 nan 8.300 nan 0.000 0.479 298 I N 0.037 120.568 120.570 -0.064 0.000 2.252 298 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 298 I C 2.304 178.338 176.117 -0.138 0.000 1.102 298 I CA 1.071 62.285 61.300 -0.144 0.000 1.385 298 I CB -0.548 37.400 38.000 -0.085 0.000 1.064 298 I HN 0.089 nan 8.210 nan 0.000 0.414 299 E N 0.732 120.877 120.200 -0.093 0.000 2.110 299 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 299 E C 1.786 178.335 176.600 -0.085 0.000 0.988 299 E CA 1.335 57.695 56.400 -0.067 0.000 0.804 299 E CB -0.630 29.046 29.700 -0.040 0.000 0.745 299 E HN 0.469 nan 8.360 nan 0.000 0.458 300 N N 0.628 119.260 118.700 -0.114 0.000 2.104 300 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 300 N C 1.714 177.125 175.510 -0.165 0.000 1.024 300 N CA 1.312 54.289 53.050 -0.122 0.000 0.853 300 N CB 0.096 38.507 38.487 -0.127 0.000 1.008 300 N HN 0.004 nan 8.380 nan 0.000 0.424 301 Q N 0.695 120.342 119.800 -0.255 0.000 2.020 301 Q HA -0.103 4.236 4.340 -0.000 0.000 0.202 301 Q C 1.952 177.883 176.000 -0.115 0.000 0.982 301 Q CA 1.351 57.025 55.803 -0.217 0.000 0.838 301 Q CB -0.437 28.144 28.738 -0.262 0.000 0.899 301 Q HN 0.510 nan 8.270 nan 0.000 0.423 302 K N 0.761 121.107 120.400 -0.090 0.000 2.044 302 K HA -0.134 4.186 4.320 -0.000 0.000 0.210 302 K C 2.152 178.726 176.600 -0.042 0.000 1.049 302 K CA 1.447 57.704 56.287 -0.049 0.000 0.927 302 K CB -0.314 32.166 32.500 -0.033 0.000 0.713 302 K HN 0.191 nan 8.250 nan 0.000 0.443 303 A N 1.398 124.191 122.820 -0.046 0.000 1.908 303 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 303 A C 2.152 179.717 177.584 -0.033 0.000 1.181 303 A CA 1.459 53.477 52.037 -0.033 0.000 0.627 303 A CB -0.645 18.337 19.000 -0.030 0.000 0.818 303 A HN 0.209 nan 8.150 nan 0.000 0.445 304 I N -0.462 120.081 120.570 -0.045 0.000 2.202 304 I HA -0.193 3.977 4.170 -0.000 0.000 0.242 304 I C 2.451 178.549 176.117 -0.031 0.000 1.091 304 I CA 0.887 62.164 61.300 -0.039 0.000 1.368 304 I CB -0.279 37.690 38.000 -0.051 0.000 1.058 304 I HN 0.341 nan 8.210 nan 0.000 0.410 305 L N 1.484 122.685 121.223 -0.035 0.000 2.083 305 L HA -0.234 4.106 4.340 -0.000 0.000 0.209 305 L C 2.449 179.308 176.870 -0.018 0.000 1.083 305 L CA 1.961 56.786 54.840 -0.025 0.000 0.752 305 L CB -0.674 41.369 42.059 -0.026 0.000 0.899 305 L HN 0.292 nan 8.230 nan 0.000 0.433 306 K N 0.432 120.821 120.400 -0.018 0.000 2.002 306 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 306 K C 2.287 178.880 176.600 -0.011 0.000 1.048 306 K CA 1.882 58.161 56.287 -0.013 0.000 0.930 306 K CB -0.162 32.330 32.500 -0.013 0.000 0.714 306 K HN 0.445 nan 8.250 nan 0.000 0.438 307 R N 0.160 120.653 120.500 -0.012 0.000 2.105 307 R HA -0.119 4.221 4.340 -0.000 0.000 0.239 307 R C 2.295 178.590 176.300 -0.009 0.000 1.135 307 R CA 1.845 57.939 56.100 -0.010 0.000 0.967 307 R CB -0.689 29.605 30.300 -0.010 0.000 0.861 307 R HN 0.079 nan 8.270 nan 0.000 0.442 308 K N 1.237 121.631 120.400 -0.010 0.000 2.211 308 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 308 K C 2.276 178.872 176.600 -0.007 0.000 1.050 308 K CA 1.916 58.198 56.287 -0.009 0.000 0.945 308 K CB -0.767 31.727 32.500 -0.010 0.000 0.732 308 K HN 0.594 nan 8.250 nan 0.000 0.451 309 K N 1.025 121.421 120.400 -0.008 0.000 2.374 309 K HA 0.106 4.426 4.320 -0.000 0.000 0.196 309 K C 0.470 177.067 176.600 -0.005 0.000 1.023 309 K CA 0.483 56.767 56.287 -0.006 0.000 1.103 309 K CB 0.094 32.590 32.500 -0.007 0.000 0.848 309 K HN 0.436 nan 8.250 nan 0.000 0.528 310 D N 1.816 122.213 120.400 -0.005 0.000 2.772 310 D HA 0.295 4.935 4.640 -0.000 0.000 0.273 310 D C -0.834 175.464 176.300 -0.004 0.000 1.233 310 D CA 0.028 54.025 54.000 -0.005 0.000 0.984 310 D CB 0.265 41.062 40.800 -0.005 0.000 1.000 310 D HN 0.393 nan 8.370 nan 0.000 0.514 311 E N 0.000 120.198 120.200 -0.003 0.000 2.725 311 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 311 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 311 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 311 E HN 0.000 nan 8.360 nan 0.000 0.440