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 1xz0_1_C DATA FIRST_RESID 8 DATA SEQUENCE LSFHVIWIAS FYNHSWKQNL VSGWLSDLQT HTWDSNSSTI VFLWPWSRGN DATA SEQUENCE FSNEEWKELE TLFRIRTIRS FEGIRRYAHE LQFEYPFEIQ VTGGCELHSG DATA SEQUENCE KVSGSFLQLA YQGSDFVSFQ NNSWLPYPVA GNMAKHFCKV LNQNQHENDI DATA SEQUENCE THNLLSDTCP RFILGLLDAG KAHLQRQVKP EAWLSHGPSP GPGHLQLVcH DATA SEQUENCE VSGFYPKPVW VMWMRGEQEQ QGTQRGDILP SADGTWYLRA TLEVAAGEAA DATA SEQUENCE DLScRVKHSS LEGQDIVLYW 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 177.000 176.870 0.217 0.000 1.165 8 L CA 0.000 54.925 54.840 0.141 0.000 0.813 8 L CB 0.000 42.133 42.059 0.123 0.000 0.961 9 S N 1.339 117.215 115.700 0.294 0.000 2.667 9 S HA 0.929 5.404 4.470 0.007 0.000 0.292 9 S C -1.254 173.630 174.600 0.474 0.000 1.126 9 S CA -0.606 57.840 58.200 0.411 0.000 0.881 9 S CB 2.253 65.752 63.200 0.498 0.000 1.132 9 S HN 1.063 nan 8.310 nan 0.000 0.492 10 F N 2.669 122.833 119.950 0.356 0.000 2.540 10 F HA 0.681 5.213 4.527 0.007 0.000 0.317 10 F C -0.436 175.596 175.800 0.386 0.000 1.104 10 F CA -0.396 57.788 58.000 0.307 0.000 0.913 10 F CB 1.690 40.875 39.000 0.308 0.000 1.170 10 F HN 0.923 nan 8.300 nan 0.000 0.450 11 H N 3.549 122.283 119.070 -0.561 0.000 2.980 11 H HA 0.713 5.273 4.556 0.007 0.000 0.367 11 H C -1.923 173.175 175.328 -0.384 0.000 1.206 11 H CA -1.173 54.673 56.048 -0.335 0.000 1.126 11 H CB 1.169 31.022 29.762 0.151 0.000 1.838 11 H HN 0.431 nan 8.280 nan 0.000 0.552 12 V N 3.213 123.152 119.914 0.043 0.000 2.435 12 V HA 0.326 4.451 4.120 0.007 0.000 0.290 12 V C 0.794 177.074 176.094 0.310 0.000 1.030 12 V CA -0.749 61.659 62.300 0.179 0.000 0.881 12 V CB 1.138 33.085 31.823 0.206 0.000 0.983 12 V HN 0.697 nan 8.190 nan 0.000 0.445 13 I N 0.615 121.417 120.570 0.388 0.000 2.863 13 I HA 0.806 4.980 4.170 0.007 0.000 0.311 13 I C -1.436 174.950 176.117 0.450 0.000 1.026 13 I CA -0.735 60.792 61.300 0.378 0.000 1.077 13 I CB 2.354 40.542 38.000 0.312 0.000 1.262 13 I HN 0.678 nan 8.210 nan 0.000 0.461 14 W N 5.621 127.033 121.300 0.187 0.000 3.042 14 W HA 0.698 5.363 4.660 0.008 0.000 0.337 14 W C -2.119 174.490 176.519 0.150 0.000 1.086 14 W CA -1.159 56.288 57.345 0.170 0.000 1.236 14 W CB 1.367 30.923 29.460 0.160 0.000 1.381 14 W HN 0.367 nan 8.180 nan 0.000 0.472 15 I N 5.945 126.449 120.570 -0.110 0.000 2.418 15 I HA 0.668 4.842 4.170 0.007 0.000 0.287 15 I C -0.055 175.790 176.117 -0.452 0.000 1.008 15 I CA -1.042 60.117 61.300 -0.236 0.000 1.104 15 I CB 1.303 39.272 38.000 -0.052 0.000 1.264 15 I HN 0.534 nan 8.210 nan 0.000 0.438 16 A N 4.461 126.938 122.820 -0.572 0.000 2.356 16 A HA 0.854 5.178 4.320 0.007 0.000 0.310 16 A C -0.665 176.651 177.584 -0.448 0.000 1.075 16 A CA -0.456 51.274 52.037 -0.511 0.000 0.746 16 A CB 1.447 20.017 19.000 -0.717 0.000 1.221 16 A HN 0.603 nan 8.150 nan 0.000 0.443 17 S N 0.720 116.137 115.700 -0.472 0.000 2.521 17 S HA 0.675 5.149 4.470 0.007 0.000 0.295 17 S C -1.173 173.090 174.600 -0.561 0.000 1.098 17 S CA -0.246 57.720 58.200 -0.389 0.000 0.999 17 S CB 0.763 63.901 63.200 -0.102 0.000 1.034 17 S HN 0.484 nan 8.310 nan 0.000 0.483 18 F N 2.548 122.307 119.950 -0.317 0.000 2.389 18 F HA 0.331 4.862 4.527 0.007 0.000 0.327 18 F C 0.924 176.795 175.800 0.119 0.000 1.204 18 F CA -0.735 57.155 58.000 -0.184 0.000 1.209 18 F CB 0.013 38.568 39.000 -0.741 0.000 1.460 18 F HN 0.671 nan 8.300 nan 0.000 0.537 19 Y N 1.889 122.331 120.300 0.237 0.000 2.014 19 Y HA -0.278 4.276 4.550 0.007 0.000 0.272 19 Y C 0.778 176.831 175.900 0.255 0.000 1.164 19 Y CA 1.626 59.820 58.100 0.155 0.000 1.114 19 Y CB -0.245 38.227 38.460 0.020 0.000 0.961 19 Y HN 0.338 nan 8.280 nan 0.000 0.489 20 N N -3.820 115.218 118.700 0.562 0.000 3.201 20 N HA 0.167 4.911 4.740 0.007 0.000 0.344 20 N C 0.387 176.087 175.510 0.317 0.000 1.465 20 N CA -0.492 52.780 53.050 0.369 0.000 0.731 20 N CB 0.374 39.007 38.487 0.244 0.000 1.677 20 N HN -0.057 nan 8.380 nan 0.000 0.631 21 H N -0.220 118.795 119.070 -0.092 0.000 2.363 21 H HA 0.135 4.695 4.556 0.007 0.000 0.301 21 H C 1.304 176.671 175.328 0.065 0.000 1.074 21 H CA 1.147 57.130 56.048 -0.110 0.000 1.354 21 H CB -0.151 29.524 29.762 -0.145 0.000 1.397 21 H HN 0.280 nan 8.280 nan 0.000 0.516 22 S N -0.911 114.929 115.700 0.233 0.000 2.561 22 S HA 0.033 4.507 4.470 0.007 0.000 0.225 22 S C -0.257 174.484 174.600 0.234 0.000 0.977 22 S CA -0.026 58.287 58.200 0.189 0.000 0.926 22 S CB 0.124 63.411 63.200 0.146 0.000 0.769 22 S HN 0.380 nan 8.310 nan 0.000 0.533 23 W N 1.772 123.129 121.300 0.095 0.000 3.129 23 W HA 0.510 5.174 4.660 0.008 0.000 0.333 23 W C -1.463 175.140 176.519 0.141 0.000 1.141 23 W CA -0.747 56.628 57.345 0.050 0.000 1.224 23 W CB 1.019 30.412 29.460 -0.111 0.000 1.393 23 W HN -0.166 nan 8.180 nan 0.000 0.499 24 K N 3.740 124.159 120.400 0.032 0.000 2.622 24 K HA 0.480 4.804 4.320 0.007 0.000 0.273 24 K C -1.991 174.440 176.600 -0.281 0.000 0.957 24 K CA -1.079 55.277 56.287 0.115 0.000 0.861 24 K CB 2.035 34.683 32.500 0.247 0.000 1.405 24 K HN 0.438 nan 8.250 nan 0.000 0.406 25 Q N 1.598 121.343 119.800 -0.091 0.000 2.372 25 Q HA 0.449 4.793 4.340 0.007 0.000 0.273 25 Q C -1.739 174.182 176.000 -0.132 0.000 1.078 25 Q CA -0.558 55.151 55.803 -0.157 0.000 0.806 25 Q CB 1.936 30.709 28.738 0.059 0.000 1.332 25 Q HN 0.759 nan 8.270 nan 0.000 0.435 26 N N 3.090 121.685 118.700 -0.175 0.000 2.277 26 N HA 0.598 5.342 4.740 0.007 0.000 0.286 26 N C -1.963 173.588 175.510 0.070 0.000 1.140 26 N CA -0.526 52.486 53.050 -0.062 0.000 0.799 26 N CB 1.286 39.762 38.487 -0.018 0.000 1.596 26 N HN 0.579 nan 8.380 nan 0.000 0.473 27 L N 0.646 121.961 121.223 0.154 0.000 2.464 27 L HA 0.629 4.973 4.340 0.007 0.000 0.266 27 L C -1.024 176.063 176.870 0.361 0.000 0.965 27 L CA -0.982 53.993 54.840 0.224 0.000 0.833 27 L CB 2.329 44.485 42.059 0.161 0.000 1.296 27 L HN 0.310 nan 8.230 nan 0.000 0.405 28 V N 1.497 121.637 119.914 0.378 0.000 2.604 28 V HA 0.871 4.996 4.120 0.007 0.000 0.305 28 V C -0.319 175.966 176.094 0.317 0.000 1.043 28 V CA -0.347 62.188 62.300 0.391 0.000 0.888 28 V CB 2.002 34.011 31.823 0.311 0.000 0.995 28 V HN 0.905 nan 8.190 nan 0.000 0.429 29 S N 2.609 118.508 115.700 0.333 0.000 2.565 29 S HA 0.831 5.306 4.470 0.007 0.000 0.269 29 S C -0.554 174.220 174.600 0.289 0.000 1.153 29 S CA -0.261 58.097 58.200 0.262 0.000 0.835 29 S CB 1.816 65.186 63.200 0.284 0.000 1.122 29 S HN 1.231 nan 8.310 nan 0.000 0.462 30 G N 0.243 109.120 108.800 0.127 0.000 2.416 30 G HA2 0.660 4.624 3.960 0.007 0.000 0.329 30 G HA3 0.660 4.624 3.960 0.007 0.000 0.329 30 G C -1.757 173.122 174.900 -0.035 0.000 1.173 30 G CA -0.798 44.398 45.100 0.160 0.000 0.929 30 G HN 0.568 nan 8.290 nan 0.000 0.475 31 W N 0.938 122.143 121.300 -0.157 0.000 2.915 31 W HA 0.529 5.193 4.660 0.007 0.000 0.337 31 W C -0.815 175.673 176.519 -0.051 0.000 1.102 31 W CA -0.905 56.396 57.345 -0.073 0.000 1.224 31 W CB 2.312 31.656 29.460 -0.192 0.000 1.416 31 W HN 0.372 nan 8.180 nan 0.000 0.503 32 L N 3.895 125.396 121.223 0.464 0.000 2.371 32 L HA 0.489 4.833 4.340 0.007 0.000 0.262 32 L C 0.661 177.761 176.870 0.383 0.000 1.054 32 L CA 0.310 55.439 54.840 0.482 0.000 0.924 32 L CB -0.349 42.017 42.059 0.512 0.000 1.295 32 L HN 0.647 nan 8.230 nan 0.000 0.441 33 S N 2.050 117.937 115.700 0.311 0.000 4.150 33 S HA -0.326 4.149 4.470 0.007 0.000 0.551 33 S C 1.034 175.867 174.600 0.388 0.000 1.874 33 S CA 1.530 59.925 58.200 0.325 0.000 4.241 33 S CB -0.999 62.376 63.200 0.292 0.000 0.292 33 S HN 0.734 nan 8.310 nan 0.000 0.469 34 D N 1.410 122.063 120.400 0.422 0.000 2.149 34 D HA 0.116 4.760 4.640 0.007 0.000 0.201 34 D C 0.765 177.446 176.300 0.636 0.000 0.972 34 D CA 0.529 54.829 54.000 0.500 0.000 0.835 34 D CB -0.317 40.825 40.800 0.570 0.000 0.966 34 D HN 0.258 nan 8.370 nan 0.000 0.476 35 L N 1.978 123.524 121.223 0.539 0.000 2.369 35 L HA 0.102 4.447 4.340 0.007 0.000 0.279 35 L C 0.248 177.315 176.870 0.329 0.000 1.108 35 L CA 0.006 55.115 54.840 0.448 0.000 0.852 35 L CB 0.605 42.910 42.059 0.410 0.000 1.169 35 L HN -0.134 nan 8.230 nan 0.000 0.452 36 Q N 2.233 122.016 119.800 -0.029 0.000 2.392 36 Q HA 0.159 4.504 4.340 0.007 0.000 0.262 36 Q C 0.353 176.277 176.000 -0.128 0.000 1.003 36 Q CA 0.893 56.314 55.803 -0.636 0.000 0.888 36 Q CB 0.816 28.971 28.738 -0.973 0.000 1.260 36 Q HN 0.877 nan 8.270 nan 0.000 0.435 37 T N -1.070 113.394 114.554 -0.150 0.000 3.029 37 T HA 0.210 4.564 4.350 0.007 0.000 0.256 37 T C -0.381 174.068 174.700 -0.419 0.000 0.914 37 T CA -0.226 61.820 62.100 -0.089 0.000 0.880 37 T CB 0.175 69.101 68.868 0.095 0.000 1.246 37 T HN 0.657 nan 8.240 nan 0.000 0.523 38 H N 1.072 120.067 119.070 -0.126 0.000 2.851 38 H HA 0.735 5.295 4.556 0.007 0.000 0.372 38 H C -0.879 174.335 175.328 -0.190 0.000 1.158 38 H CA -0.548 55.401 56.048 -0.166 0.000 1.159 38 H CB 2.204 31.927 29.762 -0.065 0.000 1.757 38 H HN 0.200 nan 8.280 nan 0.000 0.546 39 T N -0.154 114.348 114.554 -0.087 0.000 2.903 39 T HA 0.201 4.556 4.350 0.007 0.000 0.299 39 T C -1.382 173.313 174.700 -0.008 0.000 1.093 39 T CA -1.009 61.066 62.100 -0.043 0.000 1.002 39 T CB 1.765 70.569 68.868 -0.108 0.000 1.127 39 T HN 0.526 nan 8.240 nan 0.000 0.488 40 W N 2.669 123.900 121.300 -0.115 0.000 2.429 40 W HA 0.487 5.151 4.660 0.007 0.000 0.314 40 W C -1.512 174.957 176.519 -0.083 0.000 1.062 40 W CA -0.394 56.880 57.345 -0.118 0.000 1.211 40 W CB 1.349 30.777 29.460 -0.053 0.000 1.305 40 W HN 0.743 nan 8.180 nan 0.000 0.476 41 D N 3.250 123.273 120.400 -0.628 0.000 2.485 41 D HA 0.188 4.832 4.640 0.007 0.000 0.229 41 D C 0.762 176.728 176.300 -0.557 0.000 1.101 41 D CA -0.100 53.621 54.000 -0.465 0.000 0.906 41 D CB 1.324 41.895 40.800 -0.382 0.000 1.019 41 D HN 0.192 nan 8.370 nan 0.000 0.516 42 S N 2.843 118.346 115.700 -0.329 0.000 2.370 42 S HA -0.186 4.288 4.470 0.007 0.000 0.226 42 S C 1.724 176.222 174.600 -0.170 0.000 1.033 42 S CA 0.627 58.714 58.200 -0.189 0.000 1.011 42 S CB -0.232 62.958 63.200 -0.017 0.000 0.852 42 S HN 0.553 nan 8.310 nan 0.000 0.457 43 N N 1.910 120.517 118.700 -0.154 0.000 2.069 43 N HA -0.139 4.605 4.740 0.007 0.000 0.196 43 N C 1.852 177.282 175.510 -0.134 0.000 1.024 43 N CA 2.000 54.975 53.050 -0.124 0.000 0.869 43 N CB -0.506 37.911 38.487 -0.116 0.000 1.035 43 N HN 0.665 nan 8.380 nan 0.000 0.434 44 S N -2.285 113.301 115.700 -0.191 0.000 2.505 44 S HA 0.211 4.685 4.470 0.007 0.000 0.216 44 S C 0.517 174.976 174.600 -0.235 0.000 1.018 44 S CA 0.340 58.429 58.200 -0.185 0.000 0.911 44 S CB 0.590 63.677 63.200 -0.189 0.000 0.818 44 S HN 0.168 nan 8.310 nan 0.000 0.497 45 S N 1.078 116.550 115.700 -0.381 0.000 3.978 45 S HA -0.092 4.383 4.470 0.007 0.000 0.402 45 S C -0.055 174.122 174.600 -0.705 0.000 0.927 45 S CA 0.618 58.525 58.200 -0.489 0.000 1.197 45 S CB -1.999 61.138 63.200 -0.104 0.000 0.855 45 S HN 1.465 nan 8.310 nan 0.000 0.524 46 T N -0.547 113.376 114.554 -1.051 0.000 2.816 46 T HA 0.759 5.113 4.350 0.007 0.000 0.299 46 T C -0.148 174.081 174.700 -0.786 0.000 1.230 46 T CA -1.009 60.650 62.100 -0.735 0.000 1.007 46 T CB 1.262 69.914 68.868 -0.359 0.000 1.289 46 T HN 0.325 nan 8.240 nan 0.000 0.508 47 I N 1.243 121.580 120.570 -0.389 0.000 2.440 47 I HA 0.512 4.686 4.170 0.007 0.000 0.294 47 I C -0.538 175.176 176.117 -0.670 0.000 0.995 47 I CA -1.109 59.946 61.300 -0.409 0.000 1.306 47 I CB 1.701 39.454 38.000 -0.411 0.000 1.407 47 I HN 0.377 nan 8.210 nan 0.000 0.501 48 V N 6.612 126.149 119.914 -0.630 0.000 2.409 48 V HA 0.305 4.429 4.120 0.007 0.000 0.291 48 V C -0.522 175.163 176.094 -0.681 0.000 1.020 48 V CA -0.532 61.421 62.300 -0.578 0.000 0.848 48 V CB 1.204 32.814 31.823 -0.355 0.000 0.990 48 V HN 0.340 nan 8.190 nan 0.000 0.430 49 F N 5.206 124.962 119.950 -0.322 0.000 2.413 49 F HA 0.376 4.907 4.527 0.007 0.000 0.359 49 F C 1.145 176.678 175.800 -0.445 0.000 1.122 49 F CA -0.436 57.311 58.000 -0.421 0.000 1.160 49 F CB 0.668 39.429 39.000 -0.399 0.000 1.146 49 F HN 0.341 nan 8.300 nan 0.000 0.514 50 L N 1.800 122.774 121.223 -0.414 0.000 2.313 50 L HA -0.003 4.341 4.340 0.007 0.000 0.214 50 L C -0.191 176.163 176.870 -0.860 0.000 1.119 50 L CA 0.820 55.295 54.840 -0.608 0.000 0.809 50 L CB -0.040 41.620 42.059 -0.666 0.000 0.933 50 L HN 0.515 nan 8.230 nan 0.000 0.449 51 W N -1.857 119.087 121.300 -0.594 0.000 2.864 51 W HA 0.345 5.009 4.660 0.007 0.000 0.343 51 W C -1.717 174.427 176.519 -0.626 0.000 1.109 51 W CA -1.534 55.358 57.345 -0.755 0.000 1.192 51 W CB 0.293 28.838 29.460 -1.525 0.000 1.426 51 W HN -0.387 nan 8.180 nan 0.000 0.529 52 P HA -0.207 nan 4.420 nan 0.000 0.217 52 P C 1.148 178.410 177.300 -0.064 0.000 1.148 52 P CA 1.921 64.963 63.100 -0.097 0.000 0.828 52 P CB -0.046 31.673 31.700 0.031 0.000 0.783 53 W N -2.005 119.308 121.300 0.021 0.000 3.345 53 W HA 0.328 4.992 4.660 0.007 0.000 0.282 53 W C 0.511 177.028 176.519 -0.002 0.000 1.302 53 W CA -0.096 57.237 57.345 -0.019 0.000 1.724 53 W CB -1.524 27.904 29.460 -0.054 0.000 1.104 53 W HN -0.114 nan 8.180 nan 0.000 0.694 54 S N 1.273 116.838 115.700 -0.226 0.000 2.515 54 S HA -0.065 4.409 4.470 0.007 0.000 0.231 54 S C 1.802 176.519 174.600 0.195 0.000 0.987 54 S CA 0.698 58.832 58.200 -0.110 0.000 0.936 54 S CB -0.199 62.827 63.200 -0.291 0.000 0.766 54 S HN 0.336 nan 8.310 nan 0.000 0.528 55 R N 0.860 121.356 120.500 -0.006 0.000 2.276 55 R HA 0.180 4.525 4.340 0.007 0.000 0.203 55 R C 1.797 178.347 176.300 0.417 0.000 1.017 55 R CA 0.433 56.612 56.100 0.130 0.000 1.010 55 R CB -0.349 29.843 30.300 -0.180 0.000 0.900 55 R HN 0.401 nan 8.270 nan 0.000 0.469 56 G N 2.396 111.325 108.800 0.215 0.000 2.583 56 G HA2 -0.413 3.551 3.960 0.007 0.000 0.292 56 G HA3 -0.413 3.551 3.960 0.007 0.000 0.292 56 G C 0.092 175.045 174.900 0.089 0.000 1.203 56 G CA 0.492 45.615 45.100 0.039 0.000 0.987 56 G HN 0.535 nan 8.290 nan 0.000 0.554 57 N N 0.664 119.409 118.700 0.075 0.000 2.389 57 N HA 0.389 5.133 4.740 0.007 0.000 0.260 57 N C -0.253 175.506 175.510 0.416 0.000 1.191 57 N CA -0.342 52.825 53.050 0.195 0.000 0.885 57 N CB -0.219 38.350 38.487 0.137 0.000 1.162 57 N HN 0.504 nan 8.380 nan 0.000 0.512 58 F N 0.509 120.561 119.950 0.170 0.000 2.458 58 F HA 0.411 4.942 4.527 0.007 0.000 0.330 58 F C 1.160 177.048 175.800 0.146 0.000 1.082 58 F CA -1.384 56.658 58.000 0.070 0.000 0.995 58 F CB 1.694 40.587 39.000 -0.179 0.000 1.170 58 F HN 0.041 nan 8.300 nan 0.000 0.478 59 S N 1.130 116.952 115.700 0.203 0.000 2.687 59 S HA 0.237 4.711 4.470 0.007 0.000 0.283 59 S C 0.457 175.210 174.600 0.254 0.000 1.170 59 S CA -0.764 57.547 58.200 0.185 0.000 1.008 59 S CB 1.393 64.640 63.200 0.078 0.000 1.026 59 S HN 0.623 nan 8.310 nan 0.000 0.541 60 N N 1.356 120.191 118.700 0.226 0.000 2.104 60 N HA -0.126 4.618 4.740 0.007 0.000 0.190 60 N C 1.564 177.197 175.510 0.206 0.000 1.024 60 N CA 1.656 54.852 53.050 0.244 0.000 0.853 60 N CB -0.675 37.900 38.487 0.147 0.000 1.008 60 N HN 0.881 nan 8.380 nan 0.000 0.424 61 E N 1.085 121.355 120.200 0.117 0.000 2.086 61 E HA -0.251 4.104 4.350 0.007 0.000 0.200 61 E C 1.779 178.407 176.600 0.046 0.000 1.012 61 E CA 1.613 58.053 56.400 0.067 0.000 0.812 61 E CB -0.183 29.532 29.700 0.025 0.000 0.743 61 E HN 0.536 nan 8.360 nan 0.000 0.453 62 E N -1.290 118.904 120.200 -0.011 0.000 2.076 62 E HA -0.115 4.239 4.350 0.007 0.000 0.190 62 E C 1.862 178.434 176.600 -0.047 0.000 0.979 62 E CA 0.941 57.257 56.400 -0.139 0.000 0.807 62 E CB -0.346 29.110 29.700 -0.406 0.000 0.761 62 E HN 0.431 nan 8.360 nan 0.000 0.454 63 W N 0.970 122.352 121.300 0.136 0.000 2.342 63 W HA -0.147 4.517 4.660 0.007 0.000 0.297 63 W C 2.376 178.996 176.519 0.168 0.000 1.213 63 W CA 0.860 58.331 57.345 0.210 0.000 1.251 63 W CB 0.075 29.714 29.460 0.297 0.000 1.136 63 W HN 0.047 nan 8.180 nan 0.000 0.526 64 K N 0.601 121.209 120.400 0.347 0.000 2.032 64 K HA -0.262 4.062 4.320 0.007 0.000 0.209 64 K C 1.836 178.547 176.600 0.186 0.000 1.048 64 K CA 2.011 58.436 56.287 0.231 0.000 0.927 64 K CB -0.249 32.345 32.500 0.158 0.000 0.712 64 K HN -0.012 nan 8.250 nan 0.000 0.441 65 E N -0.009 120.270 120.200 0.131 0.000 2.072 65 E HA -0.113 4.242 4.350 0.007 0.000 0.190 65 E C 1.656 178.331 176.600 0.124 0.000 0.982 65 E CA 0.978 57.431 56.400 0.089 0.000 0.803 65 E CB -0.183 29.528 29.700 0.019 0.000 0.755 65 E HN 0.118 nan 8.360 nan 0.000 0.453 66 L N 1.041 122.356 121.223 0.152 0.000 2.127 66 L HA -0.128 4.216 4.340 0.007 0.000 0.211 66 L C 2.181 179.271 176.870 0.368 0.000 1.089 66 L CA 1.763 56.746 54.840 0.238 0.000 0.757 66 L CB -1.060 41.131 42.059 0.220 0.000 0.899 66 L HN 0.345 nan 8.230 nan 0.000 0.434 67 E N -0.781 119.635 120.200 0.360 0.000 2.047 67 E HA -0.159 4.195 4.350 0.007 0.000 0.191 67 E C 2.002 178.821 176.600 0.364 0.000 0.987 67 E CA 1.552 58.206 56.400 0.424 0.000 0.799 67 E CB 0.044 29.957 29.700 0.354 0.000 0.752 67 E HN 0.413 nan 8.360 nan 0.000 0.449 68 T N 1.645 116.343 114.554 0.241 0.000 2.685 68 T HA -0.206 4.149 4.350 0.007 0.000 0.268 68 T C 1.851 176.623 174.700 0.121 0.000 1.034 68 T CA 1.040 63.240 62.100 0.167 0.000 1.149 68 T CB -0.234 68.701 68.868 0.112 0.000 0.860 68 T HN 0.022 nan 8.240 nan 0.000 0.449 69 L N -0.386 120.899 121.223 0.104 0.000 2.005 69 L HA 0.091 4.436 4.340 0.007 0.000 0.207 69 L C 2.073 178.855 176.870 -0.146 0.000 1.072 69 L CA 1.601 56.427 54.840 -0.022 0.000 0.744 69 L CB -0.469 41.562 42.059 -0.047 0.000 0.895 69 L HN 0.221 nan 8.230 nan 0.000 0.433 70 F N -0.670 119.123 119.950 -0.261 0.000 2.134 70 F HA -0.200 4.331 4.527 0.007 0.000 0.299 70 F C 2.721 178.149 175.800 -0.621 0.000 1.097 70 F CA 1.406 59.038 58.000 -0.613 0.000 1.264 70 F CB -0.361 38.010 39.000 -1.048 0.000 1.001 70 F HN 0.013 nan 8.300 nan 0.000 0.479 71 R N 0.959 121.407 120.500 -0.086 0.000 2.115 71 R HA -0.239 4.105 4.340 0.007 0.000 0.239 71 R C 2.178 178.506 176.300 0.047 0.000 1.133 71 R CA 2.365 58.583 56.100 0.198 0.000 0.935 71 R CB -0.733 29.757 30.300 0.318 0.000 0.853 71 R HN 0.295 nan 8.270 nan 0.000 0.433 72 I N 0.052 120.622 120.570 -0.000 0.000 2.202 72 I HA -0.243 3.932 4.170 0.007 0.000 0.242 72 I C 2.699 178.774 176.117 -0.071 0.000 1.091 72 I CA 1.226 62.519 61.300 -0.013 0.000 1.368 72 I CB -0.256 37.738 38.000 -0.010 0.000 1.058 72 I HN 0.232 nan 8.210 nan 0.000 0.410 73 R N 0.316 120.707 120.500 -0.181 0.000 2.075 73 R HA -0.117 4.227 4.340 0.007 0.000 0.232 73 R C 2.435 178.577 176.300 -0.264 0.000 1.126 73 R CA 2.045 57.995 56.100 -0.250 0.000 0.963 73 R CB -0.695 29.359 30.300 -0.409 0.000 0.858 73 R HN 0.499 nan 8.270 nan 0.000 0.435 74 T N -0.445 113.930 114.554 -0.299 0.000 2.821 74 T HA -0.054 4.300 4.350 0.007 0.000 0.267 74 T C 2.033 176.758 174.700 0.042 0.000 1.046 74 T CA 0.953 62.904 62.100 -0.248 0.000 1.139 74 T CB -0.291 68.417 68.868 -0.266 0.000 0.871 74 T HN 0.091 nan 8.240 nan 0.000 0.454 75 I N 0.945 121.553 120.570 0.062 0.000 2.162 75 I HA -0.048 4.127 4.170 0.007 0.000 0.238 75 I C 3.159 179.398 176.117 0.204 0.000 1.076 75 I CA 1.065 62.462 61.300 0.161 0.000 1.353 75 I CB -0.382 37.691 38.000 0.121 0.000 1.063 75 I HN 0.063 nan 8.210 nan 0.000 0.408 76 R N 0.702 121.272 120.500 0.116 0.000 2.133 76 R HA -0.203 4.141 4.340 0.007 0.000 0.245 76 R C 2.519 178.913 176.300 0.157 0.000 1.137 76 R CA 2.218 58.387 56.100 0.115 0.000 0.947 76 R CB -0.601 29.729 30.300 0.050 0.000 0.865 76 R HN 0.305 nan 8.270 nan 0.000 0.437 77 S N 0.118 115.884 115.700 0.108 0.000 2.370 77 S HA -0.161 4.314 4.470 0.007 0.000 0.226 77 S C 1.550 176.406 174.600 0.426 0.000 1.033 77 S CA 1.270 59.565 58.200 0.157 0.000 1.011 77 S CB -0.303 62.820 63.200 -0.127 0.000 0.852 77 S HN 0.273 nan 8.310 nan 0.000 0.457 78 F N 2.054 122.228 119.950 0.373 0.000 2.098 78 F HA -0.048 4.483 4.527 0.007 0.000 0.294 78 F C 2.388 178.431 175.800 0.405 0.000 1.107 78 F CA 1.366 59.676 58.000 0.517 0.000 1.234 78 F CB -0.216 39.047 39.000 0.438 0.000 1.002 78 F HN 0.151 nan 8.300 nan 0.000 0.472 79 E N -0.324 120.162 120.200 0.476 0.000 2.118 79 E HA -0.198 4.156 4.350 0.007 0.000 0.195 79 E C 2.348 179.080 176.600 0.220 0.000 0.992 79 E CA 1.018 57.608 56.400 0.318 0.000 0.804 79 E CB -0.570 29.282 29.700 0.254 0.000 0.741 79 E HN 0.583 nan 8.360 nan 0.000 0.458 80 G N 0.803 109.745 108.800 0.237 0.000 2.430 80 G HA2 -0.148 3.816 3.960 0.007 0.000 0.216 80 G HA3 -0.148 3.816 3.960 0.007 0.000 0.216 80 G C 1.558 176.630 174.900 0.286 0.000 1.146 80 G CA 0.038 45.298 45.100 0.267 0.000 0.793 80 G HN 0.107 nan 8.290 nan 0.000 0.537 81 I N 0.093 120.782 120.570 0.198 0.000 2.394 81 I HA -0.107 4.067 4.170 0.007 0.000 0.251 81 I C 2.829 178.907 176.117 -0.065 0.000 1.136 81 I CA 0.656 62.016 61.300 0.100 0.000 1.425 81 I CB -0.135 37.917 38.000 0.087 0.000 1.079 81 I HN 0.098 nan 8.210 nan 0.000 0.425 82 R N 1.899 122.325 120.500 -0.123 0.000 2.081 82 R HA -0.190 4.154 4.340 0.007 0.000 0.235 82 R C 2.445 178.739 176.300 -0.010 0.000 1.131 82 R CA 1.842 57.867 56.100 -0.126 0.000 0.960 82 R CB -0.126 30.175 30.300 0.001 0.000 0.856 82 R HN 0.439 nan 8.270 nan 0.000 0.436 83 R N -1.828 118.687 120.500 0.024 0.000 2.161 83 R HA -0.056 4.289 4.340 0.007 0.000 0.213 83 R C 1.261 177.472 176.300 -0.149 0.000 1.055 83 R CA 1.082 57.155 56.100 -0.046 0.000 0.996 83 R CB -0.482 29.782 30.300 -0.061 0.000 0.901 83 R HN 0.195 nan 8.270 nan 0.000 0.456 84 Y N 0.895 121.161 120.300 -0.057 0.000 2.546 84 Y HA 0.270 4.824 4.550 0.007 0.000 0.287 84 Y C 2.438 178.174 175.900 -0.274 0.000 1.158 84 Y CA 0.432 58.453 58.100 -0.131 0.000 1.307 84 Y CB 0.251 38.657 38.460 -0.089 0.000 1.036 84 Y HN 0.264 nan 8.280 nan 0.000 0.532 85 A N -0.148 122.609 122.820 -0.105 0.000 1.858 85 A HA -0.295 4.029 4.320 0.007 0.000 0.216 85 A C 1.942 179.385 177.584 -0.234 0.000 1.190 85 A CA 2.175 54.074 52.037 -0.230 0.000 0.617 85 A CB -1.000 17.953 19.000 -0.080 0.000 0.827 85 A HN 0.541 nan 8.150 nan 0.000 0.443 86 H N 0.904 119.872 119.070 -0.170 0.000 2.353 86 H HA -0.188 4.372 4.556 0.007 0.000 0.298 86 H C 2.055 177.266 175.328 -0.195 0.000 1.103 86 H CA 2.281 58.251 56.048 -0.130 0.000 1.293 86 H CB -0.187 29.526 29.762 -0.082 0.000 1.372 86 H HN 0.764 nan 8.280 nan 0.000 0.501 87 E N -0.117 119.859 120.200 -0.373 0.000 2.112 87 E HA -0.081 4.273 4.350 0.007 0.000 0.190 87 E C 2.093 178.391 176.600 -0.504 0.000 0.979 87 E CA 0.930 57.068 56.400 -0.438 0.000 0.814 87 E CB -0.392 29.112 29.700 -0.326 0.000 0.762 87 E HN 0.459 nan 8.360 nan 0.000 0.460 88 L N 0.567 121.413 121.223 -0.629 0.000 2.551 88 L HA -0.038 4.306 4.340 0.007 0.000 0.228 88 L C 0.678 177.073 176.870 -0.791 0.000 1.153 88 L CA 0.687 55.020 54.840 -0.844 0.000 0.851 88 L CB -0.542 40.693 42.059 -1.373 0.000 0.959 88 L HN 0.231 nan 8.230 nan 0.000 0.451 89 Q N -1.727 117.734 119.800 -0.565 0.000 2.503 89 Q HA -0.216 4.128 4.340 0.007 0.000 0.267 89 Q C -0.555 175.279 176.000 -0.277 0.000 1.030 89 Q CA 0.336 55.941 55.803 -0.329 0.000 1.041 89 Q CB -1.945 26.671 28.738 -0.204 0.000 1.406 89 Q HN 0.249 nan 8.270 nan 0.000 0.524 90 F N 1.433 121.091 119.950 -0.487 0.000 2.538 90 F HA 0.244 4.776 4.527 0.007 0.000 0.371 90 F C 1.025 176.553 175.800 -0.455 0.000 1.087 90 F CA -0.059 57.500 58.000 -0.735 0.000 1.250 90 F CB 0.502 38.587 39.000 -1.524 0.000 1.110 90 F HN -0.043 nan 8.300 nan 0.000 0.570 91 E N 1.765 121.953 120.200 -0.019 0.000 2.183 91 E HA 0.333 4.687 4.350 0.007 0.000 0.271 91 E C -1.367 175.379 176.600 0.244 0.000 0.919 91 E CA -0.656 55.825 56.400 0.134 0.000 0.781 91 E CB 0.889 30.677 29.700 0.147 0.000 1.140 91 E HN 0.322 nan 8.360 nan 0.000 0.402 92 Y N 3.653 124.164 120.300 0.351 0.000 2.377 92 Y HA 0.224 4.779 4.550 0.007 0.000 0.330 92 Y C -1.430 174.588 175.900 0.197 0.000 1.108 92 Y CA -1.306 56.998 58.100 0.339 0.000 1.308 92 Y CB 0.172 38.829 38.460 0.328 0.000 1.216 92 Y HN 0.413 nan 8.280 nan 0.000 0.518 93 P HA 0.438 nan 4.420 nan 0.000 0.282 93 P C -1.259 176.130 177.300 0.147 0.000 1.259 93 P CA -0.450 62.768 63.100 0.197 0.000 0.826 93 P CB 1.299 33.023 31.700 0.041 0.000 1.064 94 F N -2.180 117.758 119.950 -0.020 0.000 2.686 94 F HA 0.739 5.270 4.527 0.007 0.000 0.311 94 F C -1.117 174.646 175.800 -0.062 0.000 1.128 94 F CA -1.187 56.746 58.000 -0.111 0.000 0.946 94 F CB 1.703 40.626 39.000 -0.128 0.000 1.336 94 F HN 0.253 nan 8.300 nan 0.000 0.457 95 E N 1.421 121.636 120.200 0.024 0.000 2.288 95 E HA 0.631 4.985 4.350 0.007 0.000 0.268 95 E C -1.593 175.006 176.600 -0.002 0.000 0.885 95 E CA -0.934 55.422 56.400 -0.072 0.000 0.767 95 E CB 2.191 31.814 29.700 -0.129 0.000 1.220 95 E HN 0.565 nan 8.360 nan 0.000 0.427 96 I N 2.761 123.291 120.570 -0.067 0.000 2.509 96 I HA 0.329 4.503 4.170 0.007 0.000 0.293 96 I C -0.593 175.436 176.117 -0.147 0.000 1.020 96 I CA -0.572 60.674 61.300 -0.090 0.000 1.088 96 I CB 1.689 39.634 38.000 -0.091 0.000 1.267 96 I HN 0.593 nan 8.210 nan 0.000 0.430 97 Q N 4.244 124.026 119.800 -0.030 0.000 2.372 97 Q HA 0.748 5.093 4.340 0.007 0.000 0.273 97 Q C -1.413 174.695 176.000 0.180 0.000 1.078 97 Q CA -0.718 55.103 55.803 0.031 0.000 0.806 97 Q CB 3.584 32.333 28.738 0.017 0.000 1.332 97 Q HN 0.388 nan 8.270 nan 0.000 0.435 98 V N 0.688 120.768 119.914 0.276 0.000 2.841 98 V HA 0.724 4.848 4.120 0.007 0.000 0.310 98 V C -0.677 175.603 176.094 0.310 0.000 1.090 98 V CA -0.655 61.861 62.300 0.361 0.000 0.930 98 V CB 2.212 34.348 31.823 0.521 0.000 1.014 98 V HN 0.821 nan 8.190 nan 0.000 0.425 99 T N 1.881 116.608 114.554 0.289 0.000 2.952 99 T HA 0.815 5.170 4.350 0.007 0.000 0.305 99 T C -0.497 174.390 174.700 0.311 0.000 1.064 99 T CA 0.207 62.476 62.100 0.282 0.000 1.008 99 T CB 1.512 70.501 68.868 0.202 0.000 1.078 99 T HN 1.351 nan 8.240 nan 0.000 0.459 100 G N 0.977 109.890 108.800 0.189 0.000 2.720 100 G HA2 0.769 4.733 3.960 0.007 0.000 0.295 100 G HA3 0.769 4.733 3.960 0.007 0.000 0.295 100 G C -0.259 174.449 174.900 -0.319 0.000 1.437 100 G CA 0.067 45.086 45.100 -0.136 0.000 0.886 100 G HN 1.374 nan 8.290 nan 0.000 0.509 101 G N -1.362 106.978 108.800 -0.767 0.000 2.403 101 G HA2 0.602 4.566 3.960 0.007 0.000 0.223 101 G HA3 0.602 4.566 3.960 0.007 0.000 0.223 101 G C -0.370 174.167 174.900 -0.605 0.000 1.287 101 G CA 0.771 45.620 45.100 -0.419 0.000 0.982 101 G HN 2.363 nan 8.290 nan 0.000 0.471 102 C N -1.518 117.770 119.300 -0.021 0.000 3.272 102 C HA 0.972 5.436 4.460 0.007 0.000 0.363 102 C C -0.893 174.356 174.990 0.433 0.000 1.514 102 C CA -0.050 59.105 59.018 0.229 0.000 1.185 102 C CB 1.173 29.005 27.740 0.153 0.000 1.716 102 C HN 1.530 nan 8.230 nan 0.000 0.440 103 E N 0.332 120.757 120.200 0.374 0.000 2.449 103 E HA 0.802 5.157 4.350 0.007 0.000 0.278 103 E C -2.190 174.585 176.600 0.293 0.000 0.992 103 E CA -0.761 55.852 56.400 0.355 0.000 0.807 103 E CB 1.741 31.678 29.700 0.395 0.000 1.350 103 E HN 0.534 nan 8.360 nan 0.000 0.462 104 L N 1.000 122.396 121.223 0.289 0.000 2.362 104 L HA 0.421 4.765 4.340 0.007 0.000 0.271 104 L C -0.768 176.313 176.870 0.352 0.000 1.002 104 L CA -0.415 54.582 54.840 0.261 0.000 0.818 104 L CB 1.900 44.055 42.059 0.160 0.000 1.298 104 L HN 0.527 nan 8.230 nan 0.000 0.420 105 H N 1.669 120.778 119.070 0.065 0.000 2.587 105 H HA 0.274 4.835 4.556 0.007 0.000 0.325 105 H C 0.058 175.408 175.328 0.036 0.000 1.012 105 H CA -0.224 55.853 56.048 0.049 0.000 1.213 105 H CB 1.494 31.283 29.762 0.045 0.000 1.431 105 H HN 0.752 nan 8.280 nan 0.000 0.492 106 S N 1.949 117.715 115.700 0.109 0.000 3.550 106 S HA -0.245 4.229 4.470 0.007 0.000 0.372 106 S C 1.260 175.896 174.600 0.060 0.000 0.966 106 S CA 0.673 58.911 58.200 0.065 0.000 1.229 106 S CB -2.155 61.079 63.200 0.057 0.000 0.917 106 S HN 1.377 nan 8.310 nan 0.000 0.496 107 G N -0.349 108.488 108.800 0.062 0.000 2.184 107 G HA2 -0.345 3.619 3.960 0.007 0.000 0.264 107 G HA3 -0.345 3.619 3.960 0.007 0.000 0.264 107 G C -0.175 174.757 174.900 0.052 0.000 0.975 107 G CA 0.903 46.031 45.100 0.047 0.000 0.642 107 G HN 1.215 nan 8.290 nan 0.000 0.536 108 K N 0.146 120.588 120.400 0.069 0.000 2.318 108 K HA 0.672 4.996 4.320 0.007 0.000 0.249 108 K C 0.407 177.055 176.600 0.079 0.000 0.942 108 K CA -0.841 55.482 56.287 0.061 0.000 0.808 108 K CB 2.133 34.660 32.500 0.046 0.000 1.189 108 K HN 0.026 nan 8.250 nan 0.000 0.428 109 V N 2.408 122.364 119.914 0.069 0.000 2.872 109 V HA -0.036 4.088 4.120 0.007 0.000 0.307 109 V C 0.971 177.095 176.094 0.051 0.000 1.072 109 V CA 0.713 63.062 62.300 0.081 0.000 1.148 109 V CB 1.376 33.243 31.823 0.074 0.000 0.954 109 V HN 1.024 nan 8.190 nan 0.000 0.490 110 S N 1.914 117.645 115.700 0.052 0.000 2.931 110 S HA 0.515 4.990 4.470 0.007 0.000 0.251 110 S C 0.353 174.942 174.600 -0.019 0.000 1.078 110 S CA 0.613 58.777 58.200 -0.060 0.000 0.835 110 S CB 0.618 63.683 63.200 -0.226 0.000 0.798 110 S HN 1.288 nan 8.310 nan 0.000 0.495 111 G N 0.547 109.392 108.800 0.075 0.000 2.368 111 G HA2 0.456 4.421 3.960 0.007 0.000 0.293 111 G HA3 0.456 4.421 3.960 0.007 0.000 0.293 111 G C -1.220 173.795 174.900 0.191 0.000 1.467 111 G CA 0.066 45.230 45.100 0.108 0.000 0.804 111 G HN 0.830 nan 8.290 nan 0.000 0.535 112 S N -1.169 114.631 115.700 0.167 0.000 2.677 112 S HA 0.947 5.422 4.470 0.007 0.000 0.304 112 S C -0.734 174.000 174.600 0.223 0.000 1.108 112 S CA -0.719 57.553 58.200 0.121 0.000 0.944 112 S CB 1.922 65.124 63.200 0.004 0.000 1.127 112 S HN 1.885 nan 8.310 nan 0.000 0.511 113 F N -1.305 118.709 119.950 0.105 0.000 2.686 113 F HA 0.883 5.414 4.527 0.007 0.000 0.311 113 F C -1.726 174.133 175.800 0.099 0.000 1.128 113 F CA -1.380 56.679 58.000 0.099 0.000 0.946 113 F CB 1.489 40.545 39.000 0.094 0.000 1.336 113 F HN 0.682 nan 8.300 nan 0.000 0.457 114 L N 2.816 124.211 121.223 0.286 0.000 2.752 114 L HA 0.419 4.763 4.340 0.007 0.000 0.257 114 L C -1.933 175.111 176.870 0.290 0.000 0.968 114 L CA -0.176 54.783 54.840 0.199 0.000 0.953 114 L CB 1.690 43.748 42.059 -0.001 0.000 1.286 114 L HN 0.766 nan 8.230 nan 0.000 0.443 115 Q N 4.758 124.775 119.800 0.361 0.000 2.394 115 Q HA 0.658 5.003 4.340 0.007 0.000 0.273 115 Q C -1.473 174.759 176.000 0.386 0.000 1.089 115 Q CA -0.744 55.277 55.803 0.362 0.000 0.812 115 Q CB 3.438 32.345 28.738 0.282 0.000 1.353 115 Q HN 0.737 nan 8.270 nan 0.000 0.438 116 L N 0.543 122.022 121.223 0.427 0.000 2.401 116 L HA 0.889 5.233 4.340 0.007 0.000 0.266 116 L C -1.650 175.428 176.870 0.347 0.000 0.991 116 L CA -0.560 54.529 54.840 0.415 0.000 0.818 116 L CB 2.026 44.405 42.059 0.534 0.000 1.321 116 L HN 0.831 nan 8.230 nan 0.000 0.413 117 A N 3.055 126.017 122.820 0.237 0.000 2.414 117 A HA 0.652 4.976 4.320 0.007 0.000 0.306 117 A C -2.237 175.369 177.584 0.037 0.000 1.054 117 A CA -0.378 51.745 52.037 0.142 0.000 0.724 117 A CB 1.462 20.500 19.000 0.063 0.000 1.267 117 A HN 0.652 nan 8.150 nan 0.000 0.418 118 Y N 1.771 121.933 120.300 -0.230 0.000 2.350 118 Y HA 0.423 4.978 4.550 0.008 0.000 0.338 118 Y C 0.331 176.058 175.900 -0.288 0.000 0.961 118 Y CA -0.821 56.990 58.100 -0.483 0.000 1.100 118 Y CB 1.434 39.211 38.460 -1.138 0.000 1.179 118 Y HN 0.828 nan 8.280 nan 0.000 0.454 119 Q N 4.566 123.901 119.800 -0.775 0.000 2.435 119 Q HA -0.233 4.112 4.340 0.007 0.000 0.312 119 Q C 1.083 176.894 176.000 -0.315 0.000 1.333 119 Q CA 1.550 57.001 55.803 -0.587 0.000 0.883 119 Q CB -1.809 26.452 28.738 -0.795 0.000 1.170 119 Q HN 1.525 nan 8.270 nan 0.000 0.443 120 G N -1.617 107.058 108.800 -0.210 0.000 2.159 120 G HA2 -0.304 3.660 3.960 0.007 0.000 0.256 120 G HA3 -0.304 3.660 3.960 0.007 0.000 0.256 120 G C 0.124 174.962 174.900 -0.102 0.000 0.977 120 G CA 0.437 45.458 45.100 -0.131 0.000 0.652 120 G HN 0.510 nan 8.290 nan 0.000 0.531 121 S N 0.160 115.799 115.700 -0.101 0.000 2.599 121 S HA 0.572 5.047 4.470 0.007 0.000 0.294 121 S C -0.641 173.927 174.600 -0.053 0.000 1.094 121 S CA -0.851 57.301 58.200 -0.079 0.000 0.931 121 S CB 1.788 64.952 63.200 -0.061 0.000 1.093 121 S HN 0.247 nan 8.310 nan 0.000 0.488 122 D N 0.943 121.239 120.400 -0.174 0.000 2.488 122 D HA 0.151 4.796 4.640 0.007 0.000 0.238 122 D C 0.000 176.273 176.300 -0.046 0.000 1.138 122 D CA 0.590 54.450 54.000 -0.234 0.000 0.873 122 D CB 0.430 40.763 40.800 -0.777 0.000 1.183 122 D HN 0.491 nan 8.370 nan 0.000 0.458 123 F N 1.112 121.066 119.950 0.006 0.000 2.268 123 F HA 0.088 4.619 4.527 0.007 0.000 0.262 123 F C 0.137 176.114 175.800 0.294 0.000 0.910 123 F CA 0.004 58.101 58.000 0.162 0.000 1.142 123 F CB 0.608 39.729 39.000 0.201 0.000 1.229 123 F HN 0.266 nan 8.300 nan 0.000 0.781 124 V N -0.411 119.784 119.914 0.469 0.000 3.114 124 V HA 0.796 4.920 4.120 0.007 0.000 0.308 124 V C -0.872 175.539 176.094 0.529 0.000 1.168 124 V CA -0.288 62.282 62.300 0.451 0.000 1.015 124 V CB 1.119 33.230 31.823 0.482 0.000 1.050 124 V HN 0.300 nan 8.190 nan 0.000 0.433 125 S N 1.897 117.887 115.700 0.484 0.000 2.588 125 S HA 0.813 5.287 4.470 0.007 0.000 0.275 125 S C -1.364 173.350 174.600 0.191 0.000 1.130 125 S CA -0.556 57.869 58.200 0.375 0.000 0.855 125 S CB 2.070 65.431 63.200 0.268 0.000 1.116 125 S HN 1.450 nan 8.310 nan 0.000 0.472 126 F N 1.760 121.551 119.950 -0.264 0.000 2.361 126 F HA 0.577 5.108 4.527 0.007 0.000 0.364 126 F C -0.130 175.506 175.800 -0.273 0.000 1.117 126 F CA -0.065 57.561 58.000 -0.624 0.000 1.071 126 F CB 1.000 39.311 39.000 -1.148 0.000 1.188 126 F HN 0.732 nan 8.300 nan 0.000 0.464 127 Q N 3.755 123.241 119.800 -0.525 0.000 2.359 127 Q HA 0.219 4.563 4.340 0.007 0.000 0.274 127 Q C -0.384 175.368 176.000 -0.414 0.000 1.074 127 Q CA -1.253 54.369 55.803 -0.302 0.000 0.810 127 Q CB 1.946 30.605 28.738 -0.133 0.000 1.342 127 Q HN 0.669 nan 8.270 nan 0.000 0.427 128 N N 2.319 120.869 118.700 -0.249 0.000 2.707 128 N HA -0.250 4.494 4.740 0.007 0.000 0.253 128 N C -0.636 174.642 175.510 -0.386 0.000 0.998 128 N CA 1.173 54.087 53.050 -0.227 0.000 0.751 128 N CB -0.845 37.546 38.487 -0.160 0.000 0.920 128 N HN 0.824 nan 8.380 nan 0.000 0.539 129 N N -1.718 116.638 118.700 -0.573 0.000 2.818 129 N HA -0.197 4.548 4.740 0.007 0.000 0.250 129 N C -1.430 173.667 175.510 -0.688 0.000 1.108 129 N CA 1.289 53.977 53.050 -0.604 0.000 0.745 129 N CB -1.301 36.897 38.487 -0.481 0.000 1.104 129 N HN 0.540 nan 8.380 nan 0.000 0.557 130 S N -1.152 113.906 115.700 -1.070 0.000 2.550 130 S HA 0.579 5.053 4.470 0.007 0.000 0.270 130 S C -1.497 172.725 174.600 -0.630 0.000 1.145 130 S CA -0.609 57.232 58.200 -0.599 0.000 0.852 130 S CB 0.692 63.709 63.200 -0.306 0.000 1.119 130 S HN 0.268 nan 8.310 nan 0.000 0.465 131 W N 3.193 124.383 121.300 -0.182 0.000 2.351 131 W HA 0.637 5.301 4.660 0.007 0.000 0.311 131 W C -0.359 176.121 176.519 -0.066 0.000 1.168 131 W CA -0.392 56.925 57.345 -0.047 0.000 1.200 131 W CB 0.726 30.195 29.460 0.016 0.000 1.221 131 W HN 0.380 nan 8.180 nan 0.000 0.519 132 L N 6.242 127.582 121.223 0.195 0.000 2.362 132 L HA 0.536 4.880 4.340 0.007 0.000 0.271 132 L C -1.980 174.977 176.870 0.144 0.000 1.002 132 L CA -2.210 52.693 54.840 0.104 0.000 0.818 132 L CB 2.372 44.447 42.059 0.027 0.000 1.298 132 L HN 0.108 nan 8.230 nan 0.000 0.420 133 P HA 0.099 nan 4.420 nan 0.000 0.282 133 P C -1.593 175.756 177.300 0.081 0.000 1.249 133 P CA -0.311 62.825 63.100 0.060 0.000 0.806 133 P CB 0.824 32.525 31.700 0.002 0.000 0.984 134 Y N 4.112 124.404 120.300 -0.013 0.000 2.341 134 Y HA 0.210 4.765 4.550 0.007 0.000 0.340 134 Y C -1.270 174.632 175.900 0.004 0.000 0.997 134 Y CA -1.835 56.277 58.100 0.020 0.000 1.149 134 Y CB 0.751 39.249 38.460 0.064 0.000 1.171 134 Y HN 0.345 nan 8.280 nan 0.000 0.494 135 P HA -0.321 nan 4.420 nan 0.000 0.218 135 P C 1.473 178.843 177.300 0.117 0.000 1.165 135 P CA 2.736 65.830 63.100 -0.011 0.000 0.922 135 P CB -0.143 31.491 31.700 -0.109 0.000 0.794 136 V N -3.396 116.666 119.914 0.246 0.000 3.141 136 V HA 0.041 4.165 4.120 0.007 0.000 0.265 136 V C 2.106 178.312 176.094 0.186 0.000 1.126 136 V CA 1.415 63.838 62.300 0.204 0.000 1.141 136 V CB -1.918 30.037 31.823 0.219 0.000 0.743 136 V HN 0.045 nan 8.190 nan 0.000 0.492 137 A N 0.347 123.293 122.820 0.211 0.000 2.014 137 A HA 0.452 4.776 4.320 0.007 0.000 0.218 137 A C 1.819 179.466 177.584 0.104 0.000 1.163 137 A CA 1.438 53.574 52.037 0.164 0.000 0.652 137 A CB -0.870 18.177 19.000 0.078 0.000 0.808 137 A HN 1.678 nan 8.150 nan 0.000 0.449 138 G N -0.768 108.068 108.800 0.060 0.000 2.584 138 G HA2 -0.270 3.695 3.960 0.007 0.000 0.229 138 G HA3 -0.270 3.695 3.960 0.007 0.000 0.229 138 G C 0.354 175.258 174.900 0.006 0.000 1.320 138 G CA 0.126 45.251 45.100 0.041 0.000 0.891 138 G HN 0.289 nan 8.290 nan 0.000 0.573 139 N N -0.405 118.307 118.700 0.020 0.000 2.166 139 N HA -0.066 4.678 4.740 0.007 0.000 0.186 139 N C 2.446 177.970 175.510 0.023 0.000 1.019 139 N CA 1.867 54.927 53.050 0.016 0.000 0.856 139 N CB -0.273 38.227 38.487 0.022 0.000 0.993 139 N HN 0.458 nan 8.380 nan 0.000 0.426 140 M N 0.345 119.962 119.600 0.029 0.000 2.296 140 M HA 0.068 4.553 4.480 0.007 0.000 0.265 140 M C 1.950 178.249 176.300 -0.003 0.000 1.064 140 M CA 0.571 55.893 55.300 0.036 0.000 1.109 140 M CB -1.174 31.470 32.600 0.072 0.000 1.396 140 M HN 0.118 nan 8.290 nan 0.000 0.430 141 A N 0.235 122.913 122.820 -0.236 0.000 1.968 141 A HA -0.130 4.195 4.320 0.007 0.000 0.217 141 A C 2.262 179.780 177.584 -0.110 0.000 1.169 141 A CA 1.185 52.923 52.037 -0.497 0.000 0.638 141 A CB -0.354 18.226 19.000 -0.701 0.000 0.812 141 A HN 0.463 nan 8.150 nan 0.000 0.446 142 K N -1.218 119.159 120.400 -0.039 0.000 2.025 142 K HA -0.167 4.157 4.320 0.007 0.000 0.207 142 K C 2.018 178.650 176.600 0.054 0.000 1.049 142 K CA 1.585 57.874 56.287 0.002 0.000 0.933 142 K CB -0.394 32.100 32.500 -0.010 0.000 0.714 142 K HN 0.765 nan 8.250 nan 0.000 0.438 143 H N -0.148 118.917 119.070 -0.008 0.000 2.353 143 H HA -0.129 4.432 4.556 0.007 0.000 0.300 143 H C 1.987 177.346 175.328 0.052 0.000 1.090 143 H CA 1.641 57.693 56.048 0.007 0.000 1.327 143 H CB -0.024 29.731 29.762 -0.011 0.000 1.383 143 H HN 0.203 nan 8.280 nan 0.000 0.508 144 F N -0.107 119.880 119.950 0.061 0.000 2.134 144 F HA -0.286 4.245 4.527 0.007 0.000 0.299 144 F C 2.457 178.219 175.800 -0.064 0.000 1.097 144 F CA 1.030 59.013 58.000 -0.027 0.000 1.264 144 F CB -0.330 38.698 39.000 0.046 0.000 1.001 144 F HN 0.298 nan 8.300 nan 0.000 0.479 145 C N 1.136 120.394 119.300 -0.069 0.000 2.432 145 C HA -0.167 4.297 4.460 0.007 0.000 0.277 145 C C 2.683 177.620 174.990 -0.089 0.000 1.249 145 C CA 1.065 60.013 59.018 -0.118 0.000 1.725 145 C CB -0.966 26.779 27.740 0.008 0.000 2.028 145 C HN 0.424 nan 8.230 nan 0.000 0.477 146 K N 0.329 120.708 120.400 -0.035 0.000 2.077 146 K HA -0.220 4.105 4.320 0.007 0.000 0.213 146 K C 1.832 178.404 176.600 -0.046 0.000 1.051 146 K CA 1.720 57.985 56.287 -0.036 0.000 0.929 146 K CB -0.655 31.809 32.500 -0.060 0.000 0.715 146 K HN 0.403 nan 8.250 nan 0.000 0.451 147 V N 1.688 121.565 119.914 -0.061 0.000 2.307 147 V HA -0.206 3.919 4.120 0.007 0.000 0.245 147 V C 2.262 178.227 176.094 -0.215 0.000 1.045 147 V CA 1.505 63.730 62.300 -0.126 0.000 1.024 147 V CB -0.366 31.328 31.823 -0.216 0.000 0.651 147 V HN 0.259 nan 8.190 nan 0.000 0.449 148 L N 0.275 121.282 121.223 -0.359 0.000 2.291 148 L HA -0.069 4.276 4.340 0.007 0.000 0.214 148 L C 2.030 178.856 176.870 -0.074 0.000 1.120 148 L CA 0.987 55.577 54.840 -0.416 0.000 0.799 148 L CB -0.542 40.933 42.059 -0.973 0.000 0.925 148 L HN 0.383 nan 8.230 nan 0.000 0.446 149 N N -0.511 118.190 118.700 0.002 0.000 2.422 149 N HA -0.062 4.683 4.740 0.007 0.000 0.181 149 N C 1.671 177.215 175.510 0.056 0.000 1.080 149 N CA 0.365 53.474 53.050 0.098 0.000 0.893 149 N CB 0.158 38.691 38.487 0.078 0.000 0.973 149 N HN 0.481 nan 8.380 nan 0.000 0.456 150 Q N 0.536 120.347 119.800 0.019 0.000 2.061 150 Q HA -0.081 4.263 4.340 0.007 0.000 0.204 150 Q C 0.449 176.475 176.000 0.043 0.000 0.984 150 Q CA 0.834 56.651 55.803 0.023 0.000 0.846 150 Q CB -0.242 28.503 28.738 0.013 0.000 0.902 150 Q HN 0.160 nan 8.270 nan 0.000 0.421 151 N N 1.415 120.146 118.700 0.052 0.000 2.605 151 N HA -0.048 4.696 4.740 0.007 0.000 0.258 151 N C 0.573 176.151 175.510 0.114 0.000 1.156 151 N CA 0.183 53.280 53.050 0.079 0.000 1.008 151 N CB 0.560 39.090 38.487 0.072 0.000 1.354 151 N HN 0.143 nan 8.380 nan 0.000 0.509 152 Q N 0.781 120.644 119.800 0.105 0.000 2.224 152 Q HA -0.176 4.168 4.340 0.007 0.000 0.203 152 Q C 0.995 177.065 176.000 0.117 0.000 0.970 152 Q CA 1.093 56.957 55.803 0.102 0.000 0.865 152 Q CB -0.139 28.640 28.738 0.069 0.000 0.922 152 Q HN 0.744 nan 8.270 nan 0.000 0.445 153 H N 0.539 119.632 119.070 0.039 0.000 2.267 153 H HA -0.136 4.424 4.556 0.007 0.000 0.297 153 H C 1.780 177.131 175.328 0.038 0.000 1.080 153 H CA 2.110 58.177 56.048 0.032 0.000 1.278 153 H CB 0.292 30.067 29.762 0.022 0.000 1.365 153 H HN 0.062 nan 8.280 nan 0.000 0.489 154 E N -0.038 120.253 120.200 0.151 0.000 2.204 154 E HA -0.122 4.232 4.350 0.007 0.000 0.195 154 E C 1.848 178.480 176.600 0.053 0.000 0.990 154 E CA 0.829 57.274 56.400 0.075 0.000 0.821 154 E CB -0.130 29.623 29.700 0.089 0.000 0.750 154 E HN 0.468 nan 8.360 nan 0.000 0.477 155 N N 0.846 119.621 118.700 0.124 0.000 2.120 155 N HA -0.136 4.608 4.740 0.007 0.000 0.188 155 N C 1.012 176.607 175.510 0.141 0.000 1.024 155 N CA 1.324 54.495 53.050 0.200 0.000 0.852 155 N CB -0.280 38.370 38.487 0.271 0.000 1.003 155 N HN 0.210 nan 8.380 nan 0.000 0.424 156 D N 0.555 120.987 120.400 0.052 0.000 2.219 156 D HA -0.005 4.639 4.640 0.007 0.000 0.205 156 D C 2.018 178.320 176.300 0.002 0.000 0.970 156 D CA 0.331 54.351 54.000 0.034 0.000 0.851 156 D CB -0.066 40.707 40.800 -0.045 0.000 0.943 156 D HN 0.317 nan 8.370 nan 0.000 0.488 157 I N 0.418 120.943 120.570 -0.076 0.000 2.333 157 I HA -0.186 3.989 4.170 0.007 0.000 0.246 157 I C 2.198 178.248 176.117 -0.112 0.000 1.106 157 I CA 0.895 62.134 61.300 -0.102 0.000 1.411 157 I CB -0.156 37.768 38.000 -0.126 0.000 1.082 157 I HN -0.072 nan 8.210 nan 0.000 0.420 158 T N -0.899 113.567 114.554 -0.148 0.000 2.720 158 T HA -0.297 4.057 4.350 0.007 0.000 0.268 158 T C 1.884 176.435 174.700 -0.249 0.000 1.037 158 T CA 1.949 63.866 62.100 -0.305 0.000 1.144 158 T CB -0.441 68.077 68.868 -0.582 0.000 0.864 158 T HN 0.418 nan 8.240 nan 0.000 0.444 159 H N 1.383 120.372 119.070 -0.134 0.000 2.421 159 H HA 0.052 4.613 4.556 0.007 0.000 0.298 159 H C 2.307 177.627 175.328 -0.012 0.000 1.087 159 H CA 1.406 57.480 56.048 0.044 0.000 1.330 159 H CB -0.245 29.606 29.762 0.149 0.000 1.388 159 H HN 0.170 nan 8.280 nan 0.000 0.526 160 N N 0.034 118.676 118.700 -0.096 0.000 2.270 160 N HA -0.094 4.650 4.740 0.007 0.000 0.181 160 N C 1.890 177.316 175.510 -0.140 0.000 1.016 160 N CA 0.853 53.820 53.050 -0.138 0.000 0.870 160 N CB 0.056 38.501 38.487 -0.070 0.000 0.979 160 N HN 0.406 nan 8.380 nan 0.000 0.431 161 L N 0.274 121.417 121.223 -0.132 0.000 2.017 161 L HA -0.162 4.183 4.340 0.007 0.000 0.208 161 L C 2.090 178.901 176.870 -0.098 0.000 1.073 161 L CA 0.752 55.528 54.840 -0.107 0.000 0.745 161 L CB -0.335 41.650 42.059 -0.124 0.000 0.894 161 L HN 0.138 nan 8.230 nan 0.000 0.432 162 L N -0.930 120.209 121.223 -0.140 0.000 2.109 162 L HA -0.100 4.245 4.340 0.007 0.000 0.207 162 L C 2.758 179.560 176.870 -0.115 0.000 1.086 162 L CA 1.665 56.435 54.840 -0.116 0.000 0.760 162 L CB -1.156 40.841 42.059 -0.103 0.000 0.910 162 L HN 0.229 nan 8.230 nan 0.000 0.437 163 S N -1.196 114.370 115.700 -0.223 0.000 2.362 163 S HA -0.156 4.318 4.470 0.007 0.000 0.221 163 S C 1.707 176.242 174.600 -0.108 0.000 1.032 163 S CA 1.680 59.745 58.200 -0.224 0.000 0.973 163 S CB 0.102 63.014 63.200 -0.479 0.000 0.849 163 S HN 0.560 nan 8.310 nan 0.000 0.465 164 D N -1.077 119.264 120.400 -0.099 0.000 2.856 164 D HA 0.115 4.759 4.640 0.007 0.000 0.283 164 D C 1.788 178.094 176.300 0.009 0.000 1.051 164 D CA 1.002 54.976 54.000 -0.043 0.000 0.965 164 D CB -0.121 40.643 40.800 -0.060 0.000 1.201 164 D HN 0.355 nan 8.370 nan 0.000 0.474 165 T N -0.651 113.906 114.554 0.004 0.000 2.951 165 T HA -0.075 4.279 4.350 0.007 0.000 0.268 165 T C 1.942 176.750 174.700 0.180 0.000 1.073 165 T CA 0.635 62.779 62.100 0.075 0.000 1.134 165 T CB -0.423 68.450 68.868 0.008 0.000 0.884 165 T HN 0.307 nan 8.240 nan 0.000 0.479 166 C N 1.688 121.062 119.300 0.123 0.000 2.486 166 C HA 0.092 4.556 4.460 0.007 0.000 0.279 166 C C -0.398 174.714 174.990 0.203 0.000 1.302 166 C CA 0.136 59.265 59.018 0.186 0.000 1.720 166 C CB -1.027 26.794 27.740 0.135 0.000 2.030 166 C HN 0.385 nan 8.230 nan 0.000 0.490 167 P HA -0.105 nan 4.420 nan 0.000 0.215 167 P C 1.482 178.850 177.300 0.114 0.000 1.157 167 P CA 1.585 64.753 63.100 0.114 0.000 0.868 167 P CB -0.272 31.475 31.700 0.078 0.000 0.788 168 R N -1.738 118.853 120.500 0.151 0.000 2.096 168 R HA -0.130 4.215 4.340 0.007 0.000 0.235 168 R C 2.296 178.695 176.300 0.165 0.000 1.127 168 R CA 1.255 57.464 56.100 0.182 0.000 0.968 168 R CB -1.067 29.384 30.300 0.251 0.000 0.861 168 R HN 0.204 nan 8.270 nan 0.000 0.440 169 F N 1.309 121.258 119.950 -0.002 0.000 2.146 169 F HA -0.116 4.415 4.527 0.007 0.000 0.298 169 F C 2.070 177.712 175.800 -0.264 0.000 1.096 169 F CA 1.116 58.921 58.000 -0.326 0.000 1.275 169 F CB -0.247 38.529 39.000 -0.373 0.000 1.008 169 F HN -0.114 nan 8.300 nan 0.000 0.480 170 I N -0.347 120.066 120.570 -0.261 0.000 2.353 170 I HA -0.254 3.920 4.170 0.007 0.000 0.248 170 I C 2.006 177.990 176.117 -0.222 0.000 1.119 170 I CA 1.100 62.220 61.300 -0.300 0.000 1.417 170 I CB -0.149 37.859 38.000 0.013 0.000 1.078 170 I HN 0.172 nan 8.210 nan 0.000 0.421 171 L N 0.099 121.248 121.223 -0.124 0.000 2.093 171 L HA -0.091 4.253 4.340 0.007 0.000 0.208 171 L C 2.572 179.366 176.870 -0.128 0.000 1.085 171 L CA 1.356 56.145 54.840 -0.084 0.000 0.755 171 L CB -1.188 40.857 42.059 -0.023 0.000 0.904 171 L HN 0.321 nan 8.230 nan 0.000 0.435 172 G N 0.083 108.773 108.800 -0.183 0.000 2.408 172 G HA2 -0.237 3.727 3.960 0.007 0.000 0.217 172 G HA3 -0.237 3.727 3.960 0.007 0.000 0.217 172 G C 1.580 176.332 174.900 -0.246 0.000 1.150 172 G CA 0.489 45.480 45.100 -0.181 0.000 0.776 172 G HN 0.183 nan 8.290 nan 0.000 0.542 173 L N 0.335 121.284 121.223 -0.456 0.000 2.027 173 L HA 0.143 4.487 4.340 0.007 0.000 0.206 173 L C 2.699 179.462 176.870 -0.179 0.000 1.074 173 L CA 1.372 55.990 54.840 -0.371 0.000 0.745 173 L CB -0.385 41.249 42.059 -0.708 0.000 0.898 173 L HN 0.185 nan 8.230 nan 0.000 0.433 174 L N -0.591 120.517 121.223 -0.192 0.000 2.093 174 L HA -0.190 4.154 4.340 0.007 0.000 0.208 174 L C 2.243 179.009 176.870 -0.174 0.000 1.085 174 L CA 1.598 56.340 54.840 -0.162 0.000 0.755 174 L CB -0.662 41.337 42.059 -0.100 0.000 0.904 174 L HN 0.420 nan 8.230 nan 0.000 0.435 175 D N 0.103 120.424 120.400 -0.132 0.000 2.144 175 D HA -0.175 4.470 4.640 0.007 0.000 0.200 175 D C 2.103 178.332 176.300 -0.118 0.000 0.978 175 D CA 1.233 55.169 54.000 -0.106 0.000 0.833 175 D CB 0.158 40.917 40.800 -0.068 0.000 0.961 175 D HN 0.216 nan 8.370 nan 0.000 0.470 176 A N -0.173 122.585 122.820 -0.103 0.000 2.014 176 A HA 0.172 4.496 4.320 0.007 0.000 0.218 176 A C 2.196 179.664 177.584 -0.193 0.000 1.163 176 A CA 1.336 53.339 52.037 -0.057 0.000 0.652 176 A CB -0.749 18.283 19.000 0.054 0.000 0.808 176 A HN 0.359 nan 8.150 nan 0.000 0.449 177 G N -1.002 107.525 108.800 -0.456 0.000 3.189 177 G HA2 0.071 4.035 3.960 0.007 0.000 0.225 177 G HA3 0.071 4.035 3.960 0.007 0.000 0.225 177 G C 1.175 175.641 174.900 -0.723 0.000 1.159 177 G CA 0.529 44.924 45.100 -1.176 0.000 0.763 177 G HN 0.491 nan 8.290 nan 0.000 0.549 178 K N 0.824 120.993 120.400 -0.386 0.000 2.066 178 K HA -0.286 4.038 4.320 0.007 0.000 0.221 178 K C 2.583 179.058 176.600 -0.210 0.000 1.056 178 K CA 1.904 58.049 56.287 -0.236 0.000 0.950 178 K CB -0.300 32.111 32.500 -0.148 0.000 0.726 178 K HN 0.246 nan 8.250 nan 0.000 0.456 179 A N 0.224 122.928 122.820 -0.194 0.000 2.067 179 A HA -0.186 4.138 4.320 0.007 0.000 0.219 179 A C 2.048 179.571 177.584 -0.103 0.000 1.158 179 A CA 1.523 53.491 52.037 -0.115 0.000 0.661 179 A CB -0.632 18.327 19.000 -0.068 0.000 0.801 179 A HN 0.598 nan 8.150 nan 0.000 0.452 180 H N -0.401 118.473 119.070 -0.327 0.000 2.370 180 H HA 0.128 4.688 4.556 0.007 0.000 0.304 180 H C 1.695 176.891 175.328 -0.221 0.000 1.055 180 H CA 1.278 57.140 56.048 -0.310 0.000 1.373 180 H CB 0.058 29.522 29.762 -0.496 0.000 1.423 180 H HN 0.417 nan 8.280 nan 0.000 0.533 181 L N 0.478 121.520 121.223 -0.302 0.000 2.240 181 L HA -0.041 4.303 4.340 0.007 0.000 0.211 181 L C 2.039 178.921 176.870 0.019 0.000 1.106 181 L CA 0.706 55.465 54.840 -0.134 0.000 0.793 181 L CB -0.101 41.874 42.059 -0.140 0.000 0.927 181 L HN 0.215 nan 8.230 nan 0.000 0.446 182 Q N 0.608 120.384 119.800 -0.041 0.000 2.280 182 Q HA 0.064 4.408 4.340 0.007 0.000 0.202 182 Q C 0.382 176.402 176.000 0.032 0.000 0.903 182 Q CA -0.234 55.564 55.803 -0.008 0.000 0.948 182 Q CB 0.311 29.024 28.738 -0.042 0.000 1.058 182 Q HN 0.474 nan 8.270 nan 0.000 0.493 183 R N 0.154 120.693 120.500 0.065 0.000 2.637 183 R HA 0.199 4.543 4.340 0.007 0.000 0.269 183 R C -0.333 176.088 176.300 0.201 0.000 1.089 183 R CA -0.163 55.988 56.100 0.085 0.000 1.177 183 R CB 0.668 30.976 30.300 0.014 0.000 1.091 183 R HN -0.146 nan 8.270 nan 0.000 0.540 184 Q N 1.139 121.040 119.800 0.168 0.000 2.304 184 Q HA 0.404 4.748 4.340 0.007 0.000 0.270 184 Q C -1.424 174.707 176.000 0.218 0.000 1.035 184 Q CA -0.891 55.036 55.803 0.208 0.000 0.781 184 Q CB 2.704 31.518 28.738 0.128 0.000 1.261 184 Q HN 0.494 nan 8.270 nan 0.000 0.444 185 V N 2.663 122.753 119.914 0.294 0.000 2.482 185 V HA 0.321 4.446 4.120 0.007 0.000 0.295 185 V C -0.354 175.866 176.094 0.210 0.000 1.026 185 V CA -0.928 61.507 62.300 0.226 0.000 0.856 185 V CB 1.967 33.918 31.823 0.213 0.000 1.001 185 V HN 0.564 nan 8.190 nan 0.000 0.424 186 K N 6.195 126.687 120.400 0.153 0.000 2.322 186 K HA 0.382 4.706 4.320 0.007 0.000 0.283 186 K C -2.322 174.340 176.600 0.103 0.000 1.042 186 K CA -1.225 55.133 56.287 0.118 0.000 0.958 186 K CB 0.847 33.410 32.500 0.105 0.000 0.984 186 K HN 0.424 nan 8.250 nan 0.000 0.473 187 P HA 0.036 nan 4.420 nan 0.000 0.276 187 P C -0.977 176.409 177.300 0.144 0.000 1.252 187 P CA -0.412 62.778 63.100 0.150 0.000 0.802 187 P CB 0.739 32.510 31.700 0.119 0.000 1.035 188 E N 0.234 120.559 120.200 0.209 0.000 2.264 188 E HA 0.748 5.102 4.350 0.007 0.000 0.260 188 E C -1.394 175.383 176.600 0.295 0.000 0.961 188 E CA -1.336 55.200 56.400 0.226 0.000 0.834 188 E CB 1.865 31.701 29.700 0.228 0.000 1.230 188 E HN 0.479 nan 8.360 nan 0.000 0.412 189 A N 0.883 123.893 122.820 0.317 0.000 2.572 189 A HA 0.732 5.057 4.320 0.007 0.000 0.295 189 A C -1.968 175.892 177.584 0.461 0.000 1.072 189 A CA -0.674 51.527 52.037 0.274 0.000 0.691 189 A CB 0.841 19.875 19.000 0.057 0.000 1.291 189 A HN 0.849 nan 8.150 nan 0.000 0.404 190 W N -0.056 121.303 121.300 0.099 0.000 3.005 190 W HA 0.729 5.392 4.660 0.006 0.000 0.343 190 W C -2.548 174.106 176.519 0.226 0.000 1.243 190 W CA -0.979 56.434 57.345 0.114 0.000 1.186 190 W CB 0.667 30.168 29.460 0.068 0.000 1.453 190 W HN 0.584 nan 8.180 nan 0.000 0.575 191 L N 3.265 124.713 121.223 0.375 0.000 2.354 191 L HA 0.853 5.197 4.340 0.007 0.000 0.269 191 L C 0.093 177.258 176.870 0.493 0.000 1.005 191 L CA -0.893 54.182 54.840 0.392 0.000 0.819 191 L CB 1.983 44.314 42.059 0.454 0.000 1.311 191 L HN 0.705 nan 8.230 nan 0.000 0.423 192 S N -0.800 115.218 115.700 0.531 0.000 2.615 192 S HA 0.476 4.950 4.470 0.007 0.000 0.269 192 S C -1.107 173.768 174.600 0.458 0.000 1.161 192 S CA -0.994 57.520 58.200 0.523 0.000 0.817 192 S CB 1.522 65.054 63.200 0.553 0.000 1.131 192 S HN 0.573 nan 8.310 nan 0.000 0.467 193 H N 0.280 119.600 119.070 0.416 0.000 2.652 193 H HA 0.444 5.004 4.556 0.007 0.000 0.349 193 H C 0.961 176.403 175.328 0.191 0.000 1.099 193 H CA 0.488 56.717 56.048 0.301 0.000 1.417 193 H CB 1.049 30.975 29.762 0.272 0.000 1.457 193 H HN 0.880 nan 8.280 nan 0.000 0.568 194 G N 2.372 111.290 108.800 0.197 0.000 2.642 194 G HA2 0.329 4.294 3.960 0.007 0.000 0.291 194 G HA3 0.329 4.294 3.960 0.007 0.000 0.291 194 G C -2.394 172.574 174.900 0.114 0.000 1.345 194 G CA -1.301 43.876 45.100 0.128 0.000 1.043 194 G HN 0.371 nan 8.290 nan 0.000 0.528 195 P HA 0.239 nan 4.420 nan 0.000 0.271 195 P C -0.181 177.144 177.300 0.042 0.000 1.216 195 P CA -0.173 62.961 63.100 0.058 0.000 0.771 195 P CB 1.213 32.938 31.700 0.040 0.000 0.864 196 S N 3.100 118.829 115.700 0.048 0.000 2.505 196 S HA 0.258 4.732 4.470 0.007 0.000 0.276 196 S C -1.440 173.171 174.600 0.018 0.000 1.274 196 S CA -1.056 57.169 58.200 0.042 0.000 1.053 196 S CB -0.197 63.036 63.200 0.056 0.000 0.919 196 S HN 0.253 nan 8.310 nan 0.000 0.490 197 P HA 0.327 nan 4.420 nan 0.000 0.249 197 P C 0.283 177.560 177.300 -0.038 0.000 1.229 197 P CA 0.186 63.268 63.100 -0.031 0.000 0.788 197 P CB -0.078 31.583 31.700 -0.066 0.000 1.072 198 G N -0.190 108.609 108.800 -0.002 0.000 2.350 198 G HA2 0.182 4.146 3.960 0.007 0.000 0.304 198 G HA3 0.182 4.146 3.960 0.007 0.000 0.304 198 G C -3.380 171.556 174.900 0.060 0.000 1.421 198 G CA -1.014 44.089 45.100 0.004 0.000 0.934 198 G HN -0.299 nan 8.290 nan 0.000 0.632 199 P HA 0.332 nan 4.420 nan 0.000 0.265 199 P C 1.205 178.592 177.300 0.146 0.000 1.187 199 P CA 1.803 64.950 63.100 0.078 0.000 0.766 199 P CB 0.839 32.569 31.700 0.051 0.000 0.820 200 G N 0.777 109.633 108.800 0.095 0.000 2.205 200 G HA2 -0.186 3.778 3.960 0.007 0.000 0.261 200 G HA3 -0.186 3.778 3.960 0.007 0.000 0.261 200 G C 0.181 175.016 174.900 -0.107 0.000 0.980 200 G CA -0.003 45.113 45.100 0.027 0.000 0.632 200 G HN 0.792 nan 8.290 nan 0.000 0.533 201 H N -0.824 118.236 119.070 -0.016 0.000 2.865 201 H HA 0.715 5.274 4.556 0.004 0.000 0.372 201 H C 0.048 175.357 175.328 -0.032 0.000 1.173 201 H CA -0.495 55.531 56.048 -0.037 0.000 1.147 201 H CB 1.929 31.660 29.762 -0.052 0.000 1.805 201 H HN 0.186 nan 8.280 nan 0.000 0.553 202 L N 0.423 121.670 121.223 0.041 0.000 2.256 202 L HA 0.475 4.820 4.340 0.007 0.000 0.261 202 L C -0.392 176.425 176.870 -0.088 0.000 1.022 202 L CA -0.976 53.861 54.840 -0.004 0.000 0.828 202 L CB 2.075 44.112 42.059 -0.037 0.000 1.374 202 L HN 0.408 nan 8.230 nan 0.000 0.436 203 Q N 1.153 120.890 119.800 -0.105 0.000 2.330 203 Q HA 0.532 4.876 4.340 0.007 0.000 0.269 203 Q C -1.873 173.946 176.000 -0.303 0.000 1.022 203 Q CA -0.758 54.929 55.803 -0.192 0.000 0.796 203 Q CB 1.970 30.649 28.738 -0.099 0.000 1.271 203 Q HN 0.399 nan 8.270 nan 0.000 0.450 204 L N 3.897 124.800 121.223 -0.534 0.000 2.289 204 L HA 0.512 4.856 4.340 0.007 0.000 0.285 204 L C -0.701 176.020 176.870 -0.248 0.000 1.049 204 L CA -0.413 54.029 54.840 -0.662 0.000 0.804 204 L CB 1.729 42.976 42.059 -1.353 0.000 1.195 204 L HN 0.467 nan 8.230 nan 0.000 0.428 205 V N 1.583 121.509 119.914 0.020 0.000 2.628 205 V HA 0.517 4.641 4.120 0.007 0.000 0.306 205 V C -0.527 175.650 176.094 0.138 0.000 1.045 205 V CA -0.722 61.609 62.300 0.052 0.000 0.905 205 V CB 1.983 33.761 31.823 -0.074 0.000 0.997 205 V HN 0.885 nan 8.190 nan 0.000 0.436 206 c N 5.459 124.033 118.600 -0.043 0.000 2.344 206 c HA 0.556 5.131 4.570 0.007 0.000 0.326 206 c C -0.213 173.603 174.090 -0.457 0.000 1.201 206 c CA -0.412 55.800 56.329 -0.195 0.000 1.410 206 c CB -0.386 41.912 42.510 -0.353 0.000 2.070 206 c HN 0.983 nan 8.230 nan 0.000 0.445 207 H N 4.272 122.974 119.070 -0.613 0.000 2.527 207 H HA 0.539 5.099 4.556 0.006 0.000 0.321 207 H C -0.485 174.418 175.328 -0.709 0.000 1.087 207 H CA -0.361 55.166 56.048 -0.868 0.000 1.337 207 H CB 1.594 30.398 29.762 -1.597 0.000 1.440 207 H HN 0.508 nan 8.280 nan 0.000 0.490 208 V N 2.660 122.337 119.914 -0.394 0.000 2.540 208 V HA 0.358 4.482 4.120 0.007 0.000 0.302 208 V C -0.001 176.191 176.094 0.163 0.000 1.035 208 V CA -0.669 61.570 62.300 -0.103 0.000 0.873 208 V CB 1.582 33.321 31.823 -0.140 0.000 0.992 208 V HN 0.930 nan 8.190 nan 0.000 0.428 209 S N 2.421 118.354 115.700 0.388 0.000 2.579 209 S HA 0.772 5.247 4.470 0.007 0.000 0.272 209 S C 0.353 175.177 174.600 0.373 0.000 1.141 209 S CA 0.355 58.836 58.200 0.467 0.000 0.843 209 S CB 1.883 65.483 63.200 0.666 0.000 1.122 209 S HN 2.450 nan 8.310 nan 0.000 0.468 210 G N 0.972 109.878 108.800 0.176 0.000 2.136 210 G HA2 -0.155 3.809 3.960 0.007 0.000 0.242 210 G HA3 -0.155 3.809 3.960 0.007 0.000 0.242 210 G C -0.232 174.746 174.900 0.131 0.000 0.989 210 G CA 0.276 45.443 45.100 0.112 0.000 0.682 210 G HN 1.637 nan 8.290 nan 0.000 0.522 211 F N -0.869 119.161 119.950 0.133 0.000 2.375 211 F HA 0.835 5.366 4.527 0.006 0.000 0.333 211 F C -0.058 175.948 175.800 0.343 0.000 1.104 211 F CA -2.513 55.519 58.000 0.054 0.000 1.149 211 F CB 0.859 39.688 39.000 -0.286 0.000 1.190 211 F HN 0.157 nan 8.300 nan 0.000 0.533 212 Y N 2.704 123.228 120.300 0.373 0.000 2.436 212 Y HA 0.474 5.028 4.550 0.007 0.000 0.327 212 Y C -2.883 173.266 175.900 0.416 0.000 1.138 212 Y CA -2.355 55.984 58.100 0.399 0.000 1.042 212 Y CB 2.284 40.863 38.460 0.197 0.000 1.302 212 Y HN 0.418 nan 8.280 nan 0.000 0.439 213 P HA 0.191 nan 4.420 nan 0.000 0.312 213 P C 0.195 177.537 177.300 0.071 0.000 1.307 213 P CA -0.090 62.646 63.100 -0.608 0.000 0.738 213 P CB 0.926 32.316 31.700 -0.516 0.000 1.422 214 K N -0.671 119.687 120.400 -0.069 0.000 2.098 214 K HA 0.072 4.396 4.320 0.007 0.000 0.203 214 K C -1.310 175.325 176.600 0.059 0.000 1.051 214 K CA 0.584 56.826 56.287 -0.075 0.000 0.957 214 K CB -1.527 30.741 32.500 -0.387 0.000 0.738 214 K HN 0.402 nan 8.250 nan 0.000 0.447 215 P HA -0.028 nan 4.420 nan 0.000 0.261 215 P C -0.977 176.335 177.300 0.018 0.000 1.203 215 P CA 0.277 63.362 63.100 -0.024 0.000 0.767 215 P CB 1.065 32.721 31.700 -0.073 0.000 0.785 216 V N 4.886 124.800 119.914 -0.000 0.000 3.130 216 V HA 0.749 4.873 4.120 0.007 0.000 0.310 216 V C -1.930 174.183 176.094 0.032 0.000 1.158 216 V CA -0.941 61.337 62.300 -0.036 0.000 1.029 216 V CB 2.446 34.018 31.823 -0.418 0.000 1.057 216 V HN 0.625 nan 8.190 nan 0.000 0.436 217 W N 4.187 125.384 121.300 -0.172 0.000 2.900 217 W HA 0.748 5.414 4.660 0.009 0.000 0.336 217 W C -1.954 174.459 176.519 -0.177 0.000 1.064 217 W CA -0.609 56.647 57.345 -0.148 0.000 1.237 217 W CB 1.809 31.200 29.460 -0.115 0.000 1.391 217 W HN 0.566 nan 8.180 nan 0.000 0.468 218 V N 8.818 128.485 119.914 -0.410 0.000 2.777 218 V HA 0.758 4.882 4.120 0.007 0.000 0.306 218 V C -1.707 173.953 176.094 -0.724 0.000 1.112 218 V CA -0.626 61.418 62.300 -0.426 0.000 0.917 218 V CB 1.994 33.623 31.823 -0.323 0.000 1.018 218 V HN 0.650 nan 8.190 nan 0.000 0.426 219 M N 6.573 125.778 119.600 -0.658 0.000 2.421 219 M HA 0.601 5.085 4.480 0.007 0.000 0.287 219 M C -1.890 174.198 176.300 -0.353 0.000 1.183 219 M CA -0.183 54.783 55.300 -0.558 0.000 0.916 219 M CB 2.305 34.439 32.600 -0.777 0.000 1.701 219 M HN 0.685 nan 8.290 nan 0.000 0.470 220 W N 5.485 126.671 121.300 -0.190 0.000 2.218 220 W HA 0.592 5.258 4.660 0.010 0.000 0.326 220 W C -0.446 176.029 176.519 -0.072 0.000 1.276 220 W CA -0.217 57.054 57.345 -0.122 0.000 1.210 220 W CB 0.806 30.183 29.460 -0.138 0.000 1.143 220 W HN 0.327 nan 8.180 nan 0.000 0.563 221 M N 2.803 122.538 119.600 0.226 0.000 2.550 221 M HA 0.389 4.873 4.480 0.007 0.000 0.292 221 M C -0.796 175.602 176.300 0.164 0.000 1.221 221 M CA -1.160 54.230 55.300 0.150 0.000 0.873 221 M CB 2.427 35.090 32.600 0.105 0.000 1.727 221 M HN 0.413 nan 8.290 nan 0.000 0.459 222 R N 0.414 120.986 120.500 0.121 0.000 2.352 222 R HA 0.520 4.864 4.340 0.007 0.000 0.304 222 R C 0.608 176.968 176.300 0.100 0.000 1.104 222 R CA 0.702 56.870 56.100 0.113 0.000 0.991 222 R CB 0.614 30.963 30.300 0.082 0.000 1.140 222 R HN 1.022 nan 8.270 nan 0.000 0.540 223 G N 2.748 111.619 108.800 0.118 0.000 2.574 223 G HA2 -0.376 3.589 3.960 0.007 0.000 0.301 223 G HA3 -0.376 3.589 3.960 0.007 0.000 0.301 223 G C 0.516 175.469 174.900 0.088 0.000 1.166 223 G CA 0.400 45.562 45.100 0.103 0.000 0.971 223 G HN 0.629 nan 8.290 nan 0.000 0.542 224 E N 1.324 121.566 120.200 0.069 0.000 2.478 224 E HA 0.063 4.417 4.350 0.007 0.000 0.194 224 E C 1.326 177.965 176.600 0.066 0.000 1.045 224 E CA 0.213 56.649 56.400 0.060 0.000 0.868 224 E CB 0.372 30.098 29.700 0.043 0.000 0.885 224 E HN 0.563 nan 8.360 nan 0.000 0.505 225 Q N 1.959 121.799 119.800 0.067 0.000 2.331 225 Q HA 0.083 4.427 4.340 0.007 0.000 0.257 225 Q C -0.621 175.423 176.000 0.073 0.000 0.957 225 Q CA -0.150 55.690 55.803 0.062 0.000 0.923 225 Q CB 0.774 29.542 28.738 0.049 0.000 1.212 225 Q HN 0.131 nan 8.270 nan 0.000 0.443 226 E N 3.098 123.343 120.200 0.076 0.000 2.360 226 E HA 0.056 4.410 4.350 0.007 0.000 0.269 226 E C -0.568 176.062 176.600 0.049 0.000 1.022 226 E CA -0.236 56.210 56.400 0.077 0.000 0.887 226 E CB 0.713 30.464 29.700 0.085 0.000 0.990 226 E HN 0.379 nan 8.360 nan 0.000 0.426 227 Q N 2.515 122.347 119.800 0.053 0.000 2.349 227 Q HA 0.062 4.407 4.340 0.007 0.000 0.254 227 Q C 0.233 176.233 176.000 -0.000 0.000 0.980 227 Q CA 0.061 55.882 55.803 0.030 0.000 0.924 227 Q CB 1.111 29.876 28.738 0.046 0.000 1.209 227 Q HN 0.552 nan 8.270 nan 0.000 0.445 228 Q N 0.762 120.553 119.800 -0.015 0.000 2.444 228 Q HA 0.049 4.393 4.340 0.007 0.000 0.206 228 Q C 1.320 177.294 176.000 -0.044 0.000 0.948 228 Q CA 0.464 56.249 55.803 -0.031 0.000 0.946 228 Q CB 0.346 29.070 28.738 -0.023 0.000 1.027 228 Q HN 0.748 nan 8.270 nan 0.000 0.513 229 G N 0.440 109.209 108.800 -0.051 0.000 2.920 229 G HA2 -0.057 3.908 3.960 0.007 0.000 0.208 229 G HA3 -0.057 3.908 3.960 0.007 0.000 0.208 229 G C 0.334 175.188 174.900 -0.077 0.000 1.159 229 G CA -0.123 44.934 45.100 -0.071 0.000 0.784 229 G HN 0.119 nan 8.290 nan 0.000 0.535 230 T N 0.957 115.482 114.554 -0.049 0.000 2.817 230 T HA 0.239 4.593 4.350 0.007 0.000 0.295 230 T C -0.045 174.622 174.700 -0.056 0.000 0.958 230 T CA 0.338 62.428 62.100 -0.016 0.000 1.157 230 T CB 1.147 70.024 68.868 0.015 0.000 0.898 230 T HN 0.332 nan 8.240 nan 0.000 0.536 231 Q N 3.490 123.258 119.800 -0.052 0.000 2.348 231 Q HA 0.386 4.730 4.340 0.007 0.000 0.265 231 Q C -0.383 175.576 176.000 -0.068 0.000 0.998 231 Q CA -1.073 54.691 55.803 -0.065 0.000 0.831 231 Q CB 0.829 29.530 28.738 -0.062 0.000 1.251 231 Q HN 0.668 nan 8.270 nan 0.000 0.456 232 R N 1.934 122.381 120.500 -0.087 0.000 2.486 232 R HA 0.732 5.077 4.340 0.007 0.000 0.286 232 R C 0.289 176.549 176.300 -0.065 0.000 0.999 232 R CA -0.561 55.482 56.100 -0.095 0.000 0.993 232 R CB 1.027 31.249 30.300 -0.131 0.000 1.084 232 R HN 0.527 nan 8.270 nan 0.000 0.487 233 G N 0.602 109.370 108.800 -0.053 0.000 2.543 233 G HA2 0.172 4.136 3.960 0.007 0.000 0.267 233 G HA3 0.172 4.136 3.960 0.007 0.000 0.267 233 G C -0.804 174.097 174.900 0.002 0.000 1.406 233 G CA -0.791 44.299 45.100 -0.016 0.000 1.048 233 G HN 0.628 nan 8.290 nan 0.000 0.548 234 D N -0.249 120.173 120.400 0.038 0.000 2.362 234 D HA 0.204 4.849 4.640 0.007 0.000 0.242 234 D C 0.446 176.803 176.300 0.097 0.000 1.132 234 D CA 0.183 54.217 54.000 0.056 0.000 0.907 234 D CB 1.295 42.142 40.800 0.077 0.000 1.195 234 D HN 0.091 nan 8.370 nan 0.000 0.429 235 I N 2.064 122.683 120.570 0.082 0.000 2.396 235 I HA 0.122 4.296 4.170 0.007 0.000 0.289 235 I C 0.044 176.315 176.117 0.257 0.000 1.056 235 I CA -0.232 61.153 61.300 0.141 0.000 1.365 235 I CB 0.183 38.165 38.000 -0.030 0.000 1.407 235 I HN 0.042 nan 8.210 nan 0.000 0.509 236 L N 8.506 129.979 121.223 0.417 0.000 2.342 236 L HA 0.594 4.938 4.340 0.007 0.000 0.271 236 L C -2.350 174.812 176.870 0.487 0.000 1.008 236 L CA -1.914 53.176 54.840 0.418 0.000 0.818 236 L CB 2.130 44.390 42.059 0.335 0.000 1.296 236 L HN 0.353 nan 8.230 nan 0.000 0.427 237 P HA 0.222 nan 4.420 nan 0.000 0.282 237 P C -1.177 176.078 177.300 -0.075 0.000 1.259 237 P CA -0.459 62.622 63.100 -0.032 0.000 0.826 237 P CB 1.841 33.529 31.700 -0.020 0.000 1.064 238 S N -0.236 115.337 115.700 -0.210 0.000 2.568 238 S HA 0.585 5.059 4.470 0.007 0.000 0.293 238 S C 1.153 175.672 174.600 -0.134 0.000 1.089 238 S CA -0.195 57.928 58.200 -0.129 0.000 0.945 238 S CB 1.392 64.534 63.200 -0.097 0.000 1.077 238 S HN 0.428 nan 8.310 nan 0.000 0.485 239 A N 1.656 124.429 122.820 -0.078 0.000 2.024 239 A HA -0.085 4.239 4.320 0.007 0.000 0.220 239 A C 1.553 179.102 177.584 -0.059 0.000 1.164 239 A CA 1.998 54.000 52.037 -0.057 0.000 0.643 239 A CB -1.053 17.924 19.000 -0.039 0.000 0.806 239 A HN 0.988 nan 8.150 nan 0.000 0.451 240 D N -2.642 117.717 120.400 -0.067 0.000 2.349 240 D HA 0.289 4.933 4.640 0.007 0.000 0.224 240 D C 1.171 177.434 176.300 -0.062 0.000 1.029 240 D CA 1.098 55.070 54.000 -0.046 0.000 0.879 240 D CB -0.323 40.458 40.800 -0.033 0.000 0.906 240 D HN 0.737 nan 8.370 nan 0.000 0.528 241 G N -0.269 108.445 108.800 -0.143 0.000 2.259 241 G HA2 -0.243 3.721 3.960 0.007 0.000 0.217 241 G HA3 -0.243 3.721 3.960 0.007 0.000 0.217 241 G C 0.586 175.234 174.900 -0.419 0.000 1.001 241 G CA 0.252 45.223 45.100 -0.215 0.000 0.627 241 G HN 0.769 nan 8.290 nan 0.000 0.501 242 T N -1.820 112.523 114.554 -0.352 0.000 2.788 242 T HA 0.591 4.945 4.350 0.007 0.000 0.280 242 T C 0.155 174.473 174.700 -0.636 0.000 0.984 242 T CA -0.122 61.767 62.100 -0.351 0.000 0.972 242 T CB 1.522 70.321 68.868 -0.115 0.000 1.039 242 T HN 0.447 nan 8.240 nan 0.000 0.530 243 W N -0.584 120.514 121.300 -0.337 0.000 2.736 243 W HA 0.654 5.317 4.660 0.006 0.000 0.355 243 W C -0.894 175.240 176.519 -0.642 0.000 1.102 243 W CA -1.057 55.971 57.345 -0.529 0.000 1.164 243 W CB 1.294 30.310 29.460 -0.739 0.000 1.422 243 W HN 0.825 nan 8.180 nan 0.000 0.572 244 Y N 1.831 122.103 120.300 -0.047 0.000 2.534 244 Y HA 0.703 5.257 4.550 0.006 0.000 0.345 244 Y C -1.898 174.169 175.900 0.278 0.000 1.031 244 Y CA -1.370 56.811 58.100 0.134 0.000 1.022 244 Y CB 1.453 40.001 38.460 0.147 0.000 1.292 244 Y HN 0.391 nan 8.280 nan 0.000 0.459 245 L N 5.160 126.151 121.223 -0.386 0.000 2.505 245 L HA 0.682 5.027 4.340 0.007 0.000 0.259 245 L C -1.912 174.628 176.870 -0.549 0.000 0.952 245 L CA -0.592 54.091 54.840 -0.261 0.000 0.840 245 L CB 2.333 44.416 42.059 0.041 0.000 1.358 245 L HN 0.790 nan 8.230 nan 0.000 0.409 246 R N 3.288 123.583 120.500 -0.341 0.000 2.740 246 R HA 0.974 5.318 4.340 0.007 0.000 0.282 246 R C -1.173 174.995 176.300 -0.219 0.000 0.969 246 R CA -0.662 55.229 56.100 -0.349 0.000 0.918 246 R CB 1.842 31.953 30.300 -0.314 0.000 1.175 246 R HN 0.736 nan 8.270 nan 0.000 0.464 247 A N 1.263 123.958 122.820 -0.207 0.000 2.343 247 A HA 0.657 4.981 4.320 0.007 0.000 0.308 247 A C -0.612 177.009 177.584 0.062 0.000 1.092 247 A CA -0.706 51.272 52.037 -0.098 0.000 0.751 247 A CB 1.289 20.193 19.000 -0.160 0.000 1.203 247 A HN 0.778 nan 8.150 nan 0.000 0.452 248 T N -0.368 114.213 114.554 0.046 0.000 2.924 248 T HA 0.768 5.123 4.350 0.007 0.000 0.291 248 T C -0.866 173.764 174.700 -0.117 0.000 1.045 248 T CA -0.723 61.380 62.100 0.004 0.000 1.015 248 T CB 1.540 70.365 68.868 -0.071 0.000 1.103 248 T HN 1.209 nan 8.240 nan 0.000 0.496 249 L N 0.646 121.648 121.223 -0.368 0.000 2.493 249 L HA 0.531 4.875 4.340 0.007 0.000 0.265 249 L C -1.226 175.379 176.870 -0.442 0.000 0.954 249 L CA -0.450 54.097 54.840 -0.489 0.000 0.844 249 L CB 2.126 43.642 42.059 -0.905 0.000 1.302 249 L HN 0.837 nan 8.230 nan 0.000 0.405 250 E N 4.434 124.462 120.200 -0.285 0.000 2.175 250 E HA 0.664 5.018 4.350 0.007 0.000 0.278 250 E C -1.018 175.479 176.600 -0.172 0.000 0.969 250 E CA -0.728 55.547 56.400 -0.207 0.000 0.796 250 E CB 2.368 31.991 29.700 -0.129 0.000 1.104 250 E HN 0.510 nan 8.360 nan 0.000 0.395 251 V N -1.058 118.767 119.914 -0.149 0.000 3.049 251 V HA 0.798 4.923 4.120 0.007 0.000 0.309 251 V C -0.227 175.826 176.094 -0.068 0.000 1.148 251 V CA -1.222 61.018 62.300 -0.100 0.000 0.990 251 V CB 1.539 33.229 31.823 -0.222 0.000 1.039 251 V HN 0.755 nan 8.190 nan 0.000 0.430 252 A N 2.227 124.947 122.820 -0.166 0.000 2.531 252 A HA 0.650 4.974 4.320 0.007 0.000 0.236 252 A C 1.547 178.948 177.584 -0.305 0.000 1.062 252 A CA 0.415 52.102 52.037 -0.583 0.000 0.760 252 A CB 0.450 19.182 19.000 -0.447 0.000 0.995 252 A HN 2.258 nan 8.150 nan 0.000 0.501 253 A N 2.656 125.308 122.820 -0.280 0.000 1.969 253 A HA 0.158 4.483 4.320 0.007 0.000 0.218 253 A C 2.202 179.745 177.584 -0.070 0.000 1.169 253 A CA 1.866 53.831 52.037 -0.120 0.000 0.635 253 A CB -1.046 17.915 19.000 -0.066 0.000 0.810 253 A HN 1.420 nan 8.150 nan 0.000 0.445 254 G N -0.470 108.277 108.800 -0.090 0.000 2.462 254 G HA2 -0.159 3.806 3.960 0.007 0.000 0.220 254 G HA3 -0.159 3.806 3.960 0.007 0.000 0.220 254 G C 0.952 175.830 174.900 -0.037 0.000 1.121 254 G CA 0.903 45.974 45.100 -0.049 0.000 0.758 254 G HN 0.641 nan 8.290 nan 0.000 0.559 255 E N -0.084 120.077 120.200 -0.064 0.000 2.939 255 E HA 0.474 4.829 4.350 0.007 0.000 0.215 255 E C 1.280 177.843 176.600 -0.062 0.000 1.025 255 E CA -0.232 56.138 56.400 -0.050 0.000 1.259 255 E CB 0.960 30.626 29.700 -0.057 0.000 1.228 255 E HN 0.314 nan 8.360 nan 0.000 0.443 256 A N 0.503 123.299 122.820 -0.041 0.000 2.252 256 A HA 0.425 4.750 4.320 0.007 0.000 0.213 256 A C 1.255 178.879 177.584 0.068 0.000 1.188 256 A CA 0.005 52.001 52.037 -0.068 0.000 0.863 256 A CB 0.360 19.315 19.000 -0.075 0.000 0.893 256 A HN 0.317 nan 8.150 nan 0.000 0.495 257 A N 0.060 122.942 122.820 0.103 0.000 2.445 257 A HA 0.427 4.751 4.320 0.007 0.000 0.242 257 A C 0.420 178.086 177.584 0.137 0.000 1.075 257 A CA 0.461 52.586 52.037 0.146 0.000 0.777 257 A CB -0.052 19.007 19.000 0.099 0.000 1.013 257 A HN 0.436 nan 8.150 nan 0.000 0.493 258 D N -1.244 119.263 120.400 0.178 0.000 3.090 258 D HA -0.138 4.506 4.640 0.007 0.000 0.215 258 D C -0.414 176.021 176.300 0.225 0.000 1.140 258 D CA 1.206 55.313 54.000 0.180 0.000 0.937 258 D CB -1.696 39.175 40.800 0.119 0.000 1.108 258 D HN 0.507 nan 8.370 nan 0.000 0.420 259 L N 0.445 121.830 121.223 0.271 0.000 2.334 259 L HA 0.501 4.845 4.340 0.007 0.000 0.277 259 L C 0.863 178.000 176.870 0.444 0.000 1.075 259 L CA -0.112 54.913 54.840 0.309 0.000 0.804 259 L CB 1.559 43.722 42.059 0.172 0.000 1.174 259 L HN 0.058 nan 8.230 nan 0.000 0.438 260 S N 0.686 116.608 115.700 0.369 0.000 2.588 260 S HA 0.504 4.978 4.470 0.007 0.000 0.275 260 S C -1.095 173.392 174.600 -0.189 0.000 1.130 260 S CA -0.914 57.342 58.200 0.094 0.000 0.855 260 S CB 1.733 64.842 63.200 -0.152 0.000 1.116 260 S HN 0.650 nan 8.310 nan 0.000 0.472 261 c N 1.847 120.107 118.600 -0.567 0.000 2.351 261 c HA 0.819 5.393 4.570 0.007 0.000 0.326 261 c C -0.055 173.774 174.090 -0.434 0.000 1.272 261 c CA -0.372 55.454 56.329 -0.837 0.000 1.650 261 c CB 0.415 42.219 42.510 -1.177 0.000 2.257 261 c HN 1.038 nan 8.230 nan 0.000 0.505 262 R N 4.488 124.820 120.500 -0.280 0.000 2.599 262 R HA 0.797 5.142 4.340 0.007 0.000 0.295 262 R C -1.791 174.530 176.300 0.036 0.000 0.963 262 R CA -0.402 55.654 56.100 -0.073 0.000 0.883 262 R CB 1.655 32.002 30.300 0.079 0.000 1.171 262 R HN 0.647 nan 8.270 nan 0.000 0.450 263 V N 4.179 124.104 119.914 0.019 0.000 2.540 263 V HA 0.442 4.566 4.120 0.007 0.000 0.302 263 V C -0.657 175.473 176.094 0.060 0.000 1.035 263 V CA -0.871 61.460 62.300 0.053 0.000 0.873 263 V CB 1.843 33.632 31.823 -0.057 0.000 0.992 263 V HN 0.748 nan 8.190 nan 0.000 0.428 264 K N 3.863 124.334 120.400 0.118 0.000 2.345 264 K HA 0.667 4.991 4.320 0.007 0.000 0.255 264 K C -1.019 175.619 176.600 0.062 0.000 0.934 264 K CA -0.731 55.553 56.287 -0.005 0.000 0.801 264 K CB 1.823 34.189 32.500 -0.224 0.000 1.137 264 K HN 0.825 nan 8.250 nan 0.000 0.424 265 H N 0.489 119.511 119.070 -0.080 0.000 3.079 265 H HA 0.042 4.603 4.556 0.007 0.000 0.356 265 H C 0.286 175.587 175.328 -0.046 0.000 1.221 265 H CA -0.226 55.780 56.048 -0.070 0.000 1.185 265 H CB 2.044 31.760 29.762 -0.077 0.000 1.882 265 H HN 0.665 nan 8.280 nan 0.000 0.543 266 S N 1.663 117.024 115.700 -0.565 0.000 2.442 266 S HA -0.200 4.275 4.470 0.007 0.000 0.236 266 S C 1.841 176.382 174.600 -0.099 0.000 1.007 266 S CA 1.445 59.460 58.200 -0.310 0.000 0.965 266 S CB -0.358 62.623 63.200 -0.365 0.000 0.773 266 S HN 0.570 nan 8.310 nan 0.000 0.504 267 S N 2.254 118.011 115.700 0.094 0.000 2.428 267 S HA 0.132 4.606 4.470 0.007 0.000 0.230 267 S C 1.705 176.382 174.600 0.129 0.000 1.014 267 S CA 0.613 58.931 58.200 0.197 0.000 0.957 267 S CB -0.827 62.580 63.200 0.345 0.000 0.784 267 S HN 0.537 nan 8.310 nan 0.000 0.499 268 L N 0.849 122.145 121.223 0.122 0.000 2.552 268 L HA 0.174 4.518 4.340 0.007 0.000 0.227 268 L C 0.454 177.340 176.870 0.027 0.000 1.146 268 L CA 0.449 55.331 54.840 0.070 0.000 0.858 268 L CB -0.869 41.227 42.059 0.061 0.000 0.969 268 L HN 0.295 nan 8.230 nan 0.000 0.451 269 E N -0.312 119.894 120.200 0.010 0.000 2.389 269 E HA -0.275 4.080 4.350 0.007 0.000 0.243 269 E C 1.107 177.696 176.600 -0.019 0.000 1.154 269 E CA 0.172 56.568 56.400 -0.007 0.000 0.723 269 E CB -1.558 28.145 29.700 0.004 0.000 1.261 269 E HN 0.665 nan 8.360 nan 0.000 0.390 270 G N -0.630 108.150 108.800 -0.034 0.000 2.399 270 G HA2 -0.332 3.632 3.960 0.007 0.000 0.216 270 G HA3 -0.332 3.632 3.960 0.007 0.000 0.216 270 G C 0.103 174.978 174.900 -0.042 0.000 1.096 270 G CA 0.030 45.102 45.100 -0.046 0.000 0.650 270 G HN 0.187 nan 8.290 nan 0.000 0.512 271 Q N 2.820 122.608 119.800 -0.021 0.000 2.359 271 Q HA 0.286 4.631 4.340 0.007 0.000 0.249 271 Q C -0.418 175.572 176.000 -0.017 0.000 1.181 271 Q CA 0.222 56.017 55.803 -0.014 0.000 0.897 271 Q CB 0.433 29.172 28.738 0.003 0.000 1.424 271 Q HN 0.534 nan 8.270 nan 0.000 0.478 272 D N 1.856 122.235 120.400 -0.035 0.000 2.443 272 D HA 0.091 4.735 4.640 0.007 0.000 0.239 272 D C 0.538 176.825 176.300 -0.023 0.000 1.136 272 D CA 0.109 54.085 54.000 -0.040 0.000 0.879 272 D CB 1.048 41.808 40.800 -0.066 0.000 1.195 272 D HN 0.385 nan 8.370 nan 0.000 0.443 273 I N 1.477 122.034 120.570 -0.022 0.000 2.496 273 I HA 0.089 4.264 4.170 0.007 0.000 0.285 273 I C -0.216 175.858 176.117 -0.071 0.000 1.080 273 I CA -0.173 61.110 61.300 -0.028 0.000 1.404 273 I CB 0.763 38.750 38.000 -0.021 0.000 1.403 273 I HN -0.084 nan 8.210 nan 0.000 0.539 274 V N 7.686 127.542 119.914 -0.097 0.000 2.567 274 V HA 0.354 4.478 4.120 0.007 0.000 0.298 274 V C -0.629 175.279 176.094 -0.311 0.000 1.047 274 V CA -0.613 61.555 62.300 -0.221 0.000 0.880 274 V CB 1.830 33.518 31.823 -0.224 0.000 1.009 274 V HN 0.328 nan 8.190 nan 0.000 0.429 275 L N 5.064 126.070 121.223 -0.361 0.000 2.334 275 L HA 0.641 4.985 4.340 0.007 0.000 0.276 275 L C -0.733 175.931 176.870 -0.344 0.000 1.014 275 L CA -0.865 53.823 54.840 -0.254 0.000 0.815 275 L CB 1.432 43.432 42.059 -0.097 0.000 1.268 275 L HN 0.509 nan 8.230 nan 0.000 0.428 276 Y N 1.552 121.918 120.300 0.109 0.000 2.352 276 Y HA 0.308 4.862 4.550 0.007 0.000 0.339 276 Y C 0.221 176.264 175.900 0.239 0.000 0.992 276 Y CA -0.459 57.743 58.100 0.170 0.000 1.100 276 Y CB 1.595 40.126 38.460 0.119 0.000 1.192 276 Y HN 0.558 nan 8.280 nan 0.000 0.458 277 W N 0.000 121.473 121.300 0.288 0.000 2.388 277 W HA 0.000 4.663 4.660 0.004 0.000 0.303 277 W CA 0.000 57.481 57.345 0.226 0.000 1.226 277 W CB 0.000 29.598 29.460 0.230 0.000 1.126 277 W HN 0.000 nan 8.180 nan 0.000 0.535