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 1z9j_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALLSFERKYR VPGGTLVGGN LFDFWVGPFY VGFFGVATFF FAALGIILIA DATA SEQUENCE WSAVLQGTWN PQLISVYPPA LEYGLGGAPL AKGGLWQIIT ICATGAFVSW DATA SEQUENCE ALREVEICRK LGIGYHIPFA FAFAILAYLT HVLFRPVMMG AWGYAFPYGI DATA SEQUENCE WTHLDWVSNT GYTYGNFHYN PAHMIAISFF FTNALALALH GALVLSAANP DATA SEQUENCE EKGKEMRTPD HEDTFFRDLV GYSIGTLGIH RLGLLLSLSA VFFSALCMII DATA SEQUENCE TGTIWFDQWV DWWQWWVKLP WWANIPGGIN G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.542 177.584 -0.070 0.000 1.274 1 A CA 0.000 52.018 52.037 -0.031 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 2 L N 0.343 121.506 121.223 -0.100 0.000 2.424 2 L HA 0.579 4.919 4.340 -0.000 0.000 0.258 2 L C -0.566 176.193 176.870 -0.185 0.000 0.995 2 L CA -0.909 53.841 54.840 -0.149 0.000 0.821 2 L CB 2.046 44.011 42.059 -0.156 0.000 1.383 2 L HN 0.166 nan 8.230 nan 0.000 0.410 3 L N 0.478 121.535 121.223 -0.277 0.000 2.453 3 L HA 0.152 4.492 4.340 -0.000 0.000 0.261 3 L C 1.629 178.248 176.870 -0.418 0.000 1.179 3 L CA 0.109 54.698 54.840 -0.418 0.000 0.813 3 L CB 1.508 43.142 42.059 -0.707 0.000 1.110 3 L HN 0.931 nan 8.230 nan 0.000 0.466 4 S N 1.462 116.942 115.700 -0.368 0.000 2.392 4 S HA -0.243 4.227 4.470 -0.000 0.000 0.232 4 S C 1.066 175.606 174.600 -0.100 0.000 1.041 4 S CA 1.652 59.749 58.200 -0.171 0.000 1.026 4 S CB -0.528 62.650 63.200 -0.037 0.000 0.845 4 S HN 0.609 nan 8.310 nan 0.000 0.465 5 F N 0.347 120.308 119.950 0.018 0.000 2.684 5 F HA 0.631 5.158 4.527 -0.000 0.000 0.298 5 F C 1.398 177.262 175.800 0.107 0.000 1.120 5 F CA -1.017 57.000 58.000 0.029 0.000 1.332 5 F CB -0.407 38.638 39.000 0.074 0.000 0.986 5 F HN 0.181 nan 8.300 nan 0.000 0.524 6 E N 0.809 120.972 120.200 -0.061 0.000 2.230 6 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 6 E C 2.312 178.948 176.600 0.060 0.000 0.987 6 E CA 0.273 56.703 56.400 0.049 0.000 0.841 6 E CB 0.052 29.653 29.700 -0.165 0.000 0.783 6 E HN 0.384 nan 8.360 nan 0.000 0.481 7 R N 1.093 121.567 120.500 -0.043 0.000 2.075 7 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 7 R C 2.063 178.307 176.300 -0.094 0.000 1.126 7 R CA 1.655 57.706 56.100 -0.081 0.000 0.963 7 R CB -0.101 30.148 30.300 -0.086 0.000 0.858 7 R HN 0.099 nan 8.270 nan 0.000 0.435 8 K N -1.156 119.136 120.400 -0.179 0.000 2.585 8 K HA -0.134 4.186 4.320 -0.000 0.000 0.194 8 K C 0.660 177.092 176.600 -0.278 0.000 1.037 8 K CA 1.256 57.383 56.287 -0.267 0.000 0.964 8 K CB -0.020 32.254 32.500 -0.377 0.000 0.787 8 K HN 0.211 nan 8.250 nan 0.000 0.488 9 Y N 0.810 121.100 120.300 -0.017 0.000 2.472 9 Y HA 0.233 4.782 4.550 -0.000 0.000 0.288 9 Y C 0.980 176.864 175.900 -0.026 0.000 1.154 9 Y CA -0.449 57.646 58.100 -0.008 0.000 1.238 9 Y CB 0.046 38.515 38.460 0.015 0.000 1.287 9 Y HN -0.163 nan 8.280 nan 0.000 0.524 10 R N 2.347 122.885 120.500 0.064 0.000 3.624 10 R HA -0.043 4.297 4.340 -0.000 0.000 0.210 10 R C 0.228 176.543 176.300 0.025 0.000 2.183 10 R CA 0.288 56.322 56.100 -0.111 0.000 1.787 10 R CB -1.717 28.342 30.300 -0.402 0.000 0.958 10 R HN 0.218 nan 8.270 nan 0.000 0.576 11 V N -1.622 118.357 119.914 0.109 0.000 3.336 11 V HA 0.440 4.560 4.120 -0.000 0.000 0.304 11 V C -2.178 174.020 176.094 0.174 0.000 1.073 11 V CA -1.932 60.435 62.300 0.111 0.000 1.074 11 V CB 0.942 32.819 31.823 0.090 0.000 1.161 11 V HN 0.045 nan 8.190 nan 0.000 0.460 12 P HA 0.725 nan 4.420 nan 0.000 0.284 12 P C 0.036 177.407 177.300 0.118 0.000 1.258 12 P CA 0.965 64.159 63.100 0.156 0.000 0.824 12 P CB 1.164 32.938 31.700 0.123 0.000 1.038 13 G N -0.014 108.854 108.800 0.113 0.000 2.408 13 G HA2 0.378 4.338 3.960 -0.000 0.000 0.682 13 G HA3 0.378 4.338 3.960 -0.000 0.000 0.682 13 G C 0.216 175.155 174.900 0.065 0.000 1.303 13 G CA 0.345 45.495 45.100 0.083 0.000 0.966 13 G HN 1.016 nan 8.290 nan 0.000 0.560 14 G N -2.169 106.668 108.800 0.061 0.000 2.176 14 G HA2 0.184 4.144 3.960 -0.000 0.000 0.232 14 G HA3 0.184 4.144 3.960 -0.000 0.000 0.232 14 G C 0.851 175.803 174.900 0.087 0.000 0.986 14 G CA 1.283 46.414 45.100 0.052 0.000 0.643 14 G HN 2.701 nan 8.290 nan 0.000 0.522 15 T N -0.295 114.319 114.554 0.099 0.000 2.814 15 T HA 0.648 4.998 4.350 -0.000 0.000 0.297 15 T C 1.528 176.296 174.700 0.114 0.000 0.956 15 T CA -0.164 62.009 62.100 0.123 0.000 1.123 15 T CB 1.719 70.651 68.868 0.106 0.000 0.902 15 T HN 0.231 nan 8.240 nan 0.000 0.528 16 L N 2.602 123.917 121.223 0.153 0.000 2.375 16 L HA 0.304 4.644 4.340 -0.000 0.000 0.215 16 L C 0.037 176.965 176.870 0.096 0.000 1.108 16 L CA 0.034 54.967 54.840 0.155 0.000 0.830 16 L CB 0.202 42.420 42.059 0.265 0.000 0.959 16 L HN 0.546 nan 8.230 nan 0.000 0.457 17 V N -1.941 117.998 119.914 0.041 0.000 3.077 17 V HA 0.570 4.690 4.120 -0.000 0.000 0.299 17 V C 0.586 176.618 176.094 -0.103 0.000 1.276 17 V CA -0.419 61.823 62.300 -0.097 0.000 0.993 17 V CB 1.307 32.960 31.823 -0.283 0.000 1.076 17 V HN 0.130 nan 8.190 nan 0.000 0.434 18 G N 1.209 109.934 108.800 -0.125 0.000 2.184 18 G HA2 0.099 4.059 3.960 -0.000 0.000 0.264 18 G HA3 0.099 4.059 3.960 -0.000 0.000 0.264 18 G C 1.428 176.310 174.900 -0.030 0.000 0.975 18 G CA 0.996 46.069 45.100 -0.044 0.000 0.642 18 G HN 2.724 nan 8.290 nan 0.000 0.536 19 G N 0.963 109.758 108.800 -0.009 0.000 2.566 19 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.280 19 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.280 19 G C 1.023 175.935 174.900 0.020 0.000 1.225 19 G CA 1.242 46.343 45.100 0.002 0.000 0.966 19 G HN 1.790 nan 8.290 nan 0.000 0.560 20 N N 0.762 119.469 118.700 0.012 0.000 2.409 20 N HA -0.009 4.731 4.740 -0.000 0.000 0.179 20 N C 2.271 177.788 175.510 0.013 0.000 1.032 20 N CA 1.326 54.404 53.050 0.048 0.000 0.898 20 N CB -0.267 38.254 38.487 0.057 0.000 0.971 20 N HN 0.539 nan 8.380 nan 0.000 0.441 21 L N 0.473 121.609 121.223 -0.145 0.000 2.107 21 L HA -0.253 4.087 4.340 -0.000 0.000 0.240 21 L C 1.201 177.861 176.870 -0.351 0.000 1.115 21 L CA 2.118 56.700 54.840 -0.429 0.000 0.840 21 L CB -1.093 40.469 42.059 -0.827 0.000 0.935 21 L HN 0.148 nan 8.230 nan 0.000 0.449 22 F N -1.129 118.919 119.950 0.163 0.000 2.641 22 F HA 0.160 4.687 4.527 -0.000 0.000 0.302 22 F C 0.645 176.068 175.800 -0.628 0.000 1.098 22 F CA -1.010 56.939 58.000 -0.086 0.000 1.318 22 F CB -0.368 38.509 39.000 -0.205 0.000 1.035 22 F HN 0.028 nan 8.300 nan 0.000 0.551 23 D N 2.186 122.599 120.400 0.022 0.000 2.416 23 D HA 0.298 4.938 4.640 -0.000 0.000 0.240 23 D C -0.468 176.014 176.300 0.304 0.000 1.250 23 D CA 0.409 54.465 54.000 0.093 0.000 0.967 23 D CB -0.389 40.518 40.800 0.178 0.000 1.059 23 D HN 0.142 nan 8.370 nan 0.000 0.512 24 F N 0.377 120.410 119.950 0.138 0.000 3.032 24 F HA 0.451 4.978 4.527 -0.000 0.000 0.331 24 F C -1.297 174.639 175.800 0.227 0.000 1.125 24 F CA -1.619 56.583 58.000 0.336 0.000 0.873 24 F CB 0.590 39.725 39.000 0.225 0.000 1.374 24 F HN -0.015 nan 8.300 nan 0.000 0.452 25 W N -0.019 121.532 121.300 0.417 0.000 2.941 25 W HA 0.821 5.481 4.660 -0.000 0.000 0.352 25 W C -1.213 175.492 176.519 0.311 0.000 1.368 25 W CA -1.334 56.186 57.345 0.291 0.000 1.232 25 W CB 1.918 31.518 29.460 0.233 0.000 1.586 25 W HN 0.402 nan 8.180 nan 0.000 0.649 26 V N 1.059 121.274 119.914 0.502 0.000 2.770 26 V HA 0.393 4.513 4.120 -0.000 0.000 0.280 26 V C 0.276 176.585 176.094 0.359 0.000 1.189 26 V CA -0.055 62.446 62.300 0.334 0.000 0.932 26 V CB 0.667 32.624 31.823 0.223 0.000 1.065 26 V HN 0.955 nan 8.190 nan 0.000 0.462 27 G N 7.154 116.125 108.800 0.287 0.000 2.752 27 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.234 27 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.234 27 G C -1.462 173.609 174.900 0.285 0.000 1.367 27 G CA 0.046 45.311 45.100 0.275 0.000 0.879 27 G HN 0.630 nan 8.290 nan 0.000 0.563 28 P HA 0.130 nan 4.420 nan 0.000 0.259 28 P C -0.022 177.346 177.300 0.113 0.000 1.307 28 P CA 0.449 63.590 63.100 0.069 0.000 0.768 28 P CB -0.285 31.356 31.700 -0.098 0.000 1.199 29 F N 0.404 120.518 119.950 0.275 0.000 2.404 29 F HA 0.222 4.749 4.527 -0.000 0.000 0.358 29 F C 1.258 177.120 175.800 0.103 0.000 1.120 29 F CA -0.861 57.251 58.000 0.187 0.000 1.144 29 F CB 0.131 39.185 39.000 0.091 0.000 1.133 29 F HN -0.078 nan 8.300 nan 0.000 0.495 30 Y N 3.616 123.886 120.300 -0.049 0.000 2.335 30 Y HA 0.338 4.888 4.550 -0.000 0.000 0.348 30 Y C 0.223 175.864 175.900 -0.431 0.000 1.280 30 Y CA -0.413 57.291 58.100 -0.659 0.000 1.504 30 Y CB 0.582 38.694 38.460 -0.581 0.000 1.366 30 Y HN 0.417 nan 8.280 nan 0.000 0.621 31 V N 0.960 119.715 119.914 -1.931 0.000 4.508 31 V HA 0.544 4.664 4.120 -0.000 0.000 0.169 31 V C 0.736 175.989 176.094 -1.401 0.000 1.084 31 V CA 0.046 61.541 62.300 -1.341 0.000 1.371 31 V CB -0.556 30.629 31.823 -1.064 0.000 1.878 31 V HN 1.298 nan 8.190 nan 0.000 0.506 32 G N -0.103 107.970 108.800 -1.212 0.000 2.888 32 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.441 32 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.441 32 G C 0.063 174.764 174.900 -0.333 0.000 1.461 32 G CA 0.429 45.224 45.100 -0.509 0.000 0.897 32 G HN 0.669 nan 8.290 nan 0.000 0.547 33 F N 0.365 120.087 119.950 -0.380 0.000 2.091 33 F HA 0.029 4.556 4.527 -0.000 0.000 0.299 33 F C 2.420 177.831 175.800 -0.647 0.000 1.103 33 F CA 2.684 60.258 58.000 -0.709 0.000 1.228 33 F CB -0.337 38.243 39.000 -0.700 0.000 0.984 33 F HN 0.332 nan 8.300 nan 0.000 0.477 34 F N 0.600 120.423 119.950 -0.212 0.000 2.365 34 F HA 0.084 4.611 4.527 -0.000 0.000 0.300 34 F C 2.600 178.229 175.800 -0.284 0.000 1.090 34 F CA 0.837 58.681 58.000 -0.262 0.000 1.408 34 F CB -1.506 37.462 39.000 -0.055 0.000 1.060 34 F HN 0.052 nan 8.300 nan 0.000 0.534 35 G N 0.371 109.030 108.800 -0.234 0.000 2.453 35 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.215 35 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.215 35 G C 1.880 176.656 174.900 -0.206 0.000 1.201 35 G CA 1.381 46.319 45.100 -0.270 0.000 0.784 35 G HN 0.199 nan 8.290 nan 0.000 0.545 36 V N 2.076 121.778 119.914 -0.355 0.000 2.220 36 V HA -0.267 3.853 4.120 -0.000 0.000 0.250 36 V C 3.375 179.338 176.094 -0.219 0.000 1.056 36 V CA 2.547 64.656 62.300 -0.318 0.000 1.016 36 V CB -1.416 30.042 31.823 -0.608 0.000 0.639 36 V HN 0.544 nan 8.190 nan 0.000 0.446 37 A N 0.623 123.165 122.820 -0.464 0.000 1.881 37 A HA -0.378 3.942 4.320 -0.000 0.000 0.219 37 A C 2.495 180.064 177.584 -0.025 0.000 1.215 37 A CA 3.647 55.470 52.037 -0.356 0.000 0.648 37 A CB -1.522 17.273 19.000 -0.341 0.000 0.832 37 A HN 0.732 nan 8.150 nan 0.000 0.455 38 T N -3.385 111.243 114.554 0.123 0.000 2.996 38 T HA -0.126 4.224 4.350 -0.000 0.000 0.271 38 T C 1.408 176.224 174.700 0.193 0.000 1.126 38 T CA 1.658 63.906 62.100 0.246 0.000 1.103 38 T CB -0.442 68.658 68.868 0.388 0.000 0.870 38 T HN 0.390 nan 8.240 nan 0.000 0.528 39 F N 0.548 120.495 119.950 -0.004 0.000 2.188 39 F HA 0.204 4.731 4.527 -0.000 0.000 0.289 39 F C 1.638 177.432 175.800 -0.010 0.000 1.082 39 F CA -0.341 57.646 58.000 -0.022 0.000 1.282 39 F CB -0.781 38.181 39.000 -0.063 0.000 1.060 39 F HN 0.195 nan 8.300 nan 0.000 0.493 40 F N 0.626 120.402 119.950 -0.290 0.000 2.027 40 F HA -0.295 4.232 4.527 -0.000 0.000 0.297 40 F C 2.043 177.616 175.800 -0.378 0.000 1.129 40 F CA 2.030 59.779 58.000 -0.418 0.000 1.195 40 F CB -1.214 37.476 39.000 -0.516 0.000 0.960 40 F HN -0.006 nan 8.300 nan 0.000 0.485 41 F N 0.714 120.493 119.950 -0.285 0.000 2.095 41 F HA -0.114 4.413 4.527 -0.000 0.000 0.298 41 F C 2.677 178.232 175.800 -0.408 0.000 1.104 41 F CA 1.219 58.974 58.000 -0.409 0.000 1.232 41 F CB -1.753 37.117 39.000 -0.217 0.000 0.987 41 F HN 0.125 nan 8.300 nan 0.000 0.475 42 A N 0.176 122.911 122.820 -0.141 0.000 1.859 42 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 42 A C 2.484 179.885 177.584 -0.304 0.000 1.198 42 A CA 2.562 54.464 52.037 -0.225 0.000 0.629 42 A CB -1.480 17.417 19.000 -0.171 0.000 0.830 42 A HN 0.338 nan 8.150 nan 0.000 0.446 43 A N -0.482 122.059 122.820 -0.465 0.000 1.842 43 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 43 A C 2.121 179.509 177.584 -0.327 0.000 1.206 43 A CA 2.042 53.808 52.037 -0.450 0.000 0.630 43 A CB -1.086 17.510 19.000 -0.673 0.000 0.839 43 A HN 1.057 nan 8.150 nan 0.000 0.447 44 L N 0.184 121.172 121.223 -0.392 0.000 2.123 44 L HA -0.214 4.126 4.340 -0.000 0.000 0.217 44 L C 2.218 178.951 176.870 -0.230 0.000 1.081 44 L CA 2.638 57.278 54.840 -0.335 0.000 0.772 44 L CB -1.145 40.608 42.059 -0.511 0.000 0.890 44 L HN 0.388 nan 8.230 nan 0.000 0.437 45 G N -0.574 108.085 108.800 -0.235 0.000 2.454 45 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.214 45 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.214 45 G C 1.592 176.401 174.900 -0.151 0.000 1.217 45 G CA 0.813 45.795 45.100 -0.197 0.000 0.799 45 G HN 0.467 nan 8.290 nan 0.000 0.538 46 I N 0.951 121.428 120.570 -0.156 0.000 2.290 46 I HA -0.255 3.915 4.170 -0.000 0.000 0.253 46 I C 2.625 178.704 176.117 -0.062 0.000 1.112 46 I CA 0.940 62.177 61.300 -0.104 0.000 1.377 46 I CB -0.290 37.650 38.000 -0.100 0.000 1.060 46 I HN 0.215 nan 8.210 nan 0.000 0.428 47 I N 0.405 120.929 120.570 -0.078 0.000 2.193 47 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 47 I C 2.198 178.329 176.117 0.024 0.000 1.084 47 I CA 1.330 62.607 61.300 -0.037 0.000 1.365 47 I CB -0.288 37.666 38.000 -0.077 0.000 1.064 47 I HN 0.168 nan 8.210 nan 0.000 0.410 48 L N 0.643 121.878 121.223 0.019 0.000 2.633 48 L HA -0.094 4.246 4.340 -0.000 0.000 0.235 48 L C 2.057 178.959 176.870 0.053 0.000 1.163 48 L CA 0.338 55.237 54.840 0.097 0.000 0.859 48 L CB -0.252 41.831 42.059 0.040 0.000 0.973 48 L HN 0.324 nan 8.230 nan 0.000 0.451 49 I N -0.198 120.375 120.570 0.005 0.000 3.427 49 I HA -0.014 4.156 4.170 -0.000 0.000 0.288 49 I C 2.353 178.448 176.117 -0.036 0.000 1.249 49 I CA 0.734 62.018 61.300 -0.027 0.000 1.421 49 I CB -0.391 37.578 38.000 -0.051 0.000 1.086 49 I HN 0.147 nan 8.210 nan 0.000 0.448 50 A N -0.824 122.010 122.820 0.023 0.000 2.044 50 A HA -0.106 4.214 4.320 -0.000 0.000 0.213 50 A C 2.013 179.654 177.584 0.094 0.000 1.169 50 A CA -0.047 52.001 52.037 0.019 0.000 0.724 50 A CB -0.528 18.574 19.000 0.170 0.000 0.840 50 A HN 0.465 nan 8.150 nan 0.000 0.463 51 W N 0.816 122.085 121.300 -0.051 0.000 2.436 51 W HA 0.009 4.669 4.660 -0.000 0.000 0.284 51 W C 2.268 178.748 176.519 -0.064 0.000 1.225 51 W CA 1.058 58.387 57.345 -0.027 0.000 1.271 51 W CB -0.455 28.992 29.460 -0.022 0.000 1.114 51 W HN 0.336 nan 8.180 nan 0.000 0.559 52 S N -0.212 115.527 115.700 0.064 0.000 2.527 52 S HA 0.089 4.559 4.470 -0.000 0.000 0.222 52 S C 1.806 176.340 174.600 -0.109 0.000 0.985 52 S CA 0.961 59.120 58.200 -0.068 0.000 0.921 52 S CB -0.277 62.880 63.200 -0.071 0.000 0.772 52 S HN 0.121 nan 8.310 nan 0.000 0.529 53 A N 0.657 123.349 122.820 -0.214 0.000 2.132 53 A HA 0.250 4.570 4.320 -0.000 0.000 0.213 53 A C 2.076 179.386 177.584 -0.457 0.000 1.154 53 A CA 0.895 52.659 52.037 -0.454 0.000 0.753 53 A CB -0.410 18.079 19.000 -0.851 0.000 0.826 53 A HN 0.703 nan 8.150 nan 0.000 0.469 54 V N -2.856 116.964 119.914 -0.157 0.000 2.492 54 V HA 0.087 4.207 4.120 -0.000 0.000 0.241 54 V C 2.019 178.167 176.094 0.090 0.000 1.041 54 V CA 0.950 63.317 62.300 0.112 0.000 1.057 54 V CB -0.970 31.059 31.823 0.343 0.000 0.711 54 V HN 0.314 nan 8.190 nan 0.000 0.468 55 L N 0.284 121.547 121.223 0.067 0.000 2.450 55 L HA -0.114 4.226 4.340 -0.000 0.000 0.224 55 L C 2.753 179.615 176.870 -0.013 0.000 1.149 55 L CA 1.980 56.824 54.840 0.006 0.000 0.816 55 L CB -0.338 41.655 42.059 -0.110 0.000 0.932 55 L HN 0.548 nan 8.230 nan 0.000 0.449 56 Q N -0.119 119.663 119.800 -0.030 0.000 2.391 56 Q HA 0.052 4.392 4.340 -0.000 0.000 0.211 56 Q C 1.017 177.013 176.000 -0.006 0.000 0.908 56 Q CA 0.633 56.422 55.803 -0.023 0.000 0.920 56 Q CB 0.630 29.340 28.738 -0.047 0.000 1.056 56 Q HN 0.406 nan 8.270 nan 0.000 0.523 57 G N 1.149 109.950 108.800 0.001 0.000 2.248 57 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.263 57 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.263 57 G C -0.185 174.746 174.900 0.052 0.000 1.082 57 G CA 0.599 45.730 45.100 0.052 0.000 0.863 57 G HN 0.448 nan 8.290 nan 0.000 0.495 58 T N -2.539 112.000 114.554 -0.024 0.000 2.831 58 T HA 0.476 4.826 4.350 -0.000 0.000 0.333 58 T C -0.905 173.654 174.700 -0.236 0.000 1.684 58 T CA 0.033 62.141 62.100 0.013 0.000 1.049 58 T CB 0.600 69.479 68.868 0.019 0.000 1.518 58 T HN 0.588 nan 8.240 nan 0.000 0.491 59 W N 2.131 123.461 121.300 0.050 0.000 2.518 59 W HA 0.457 5.117 4.660 -0.000 0.000 0.352 59 W C 0.786 177.335 176.519 0.050 0.000 0.952 59 W CA -0.617 56.757 57.345 0.049 0.000 1.624 59 W CB 0.530 30.014 29.460 0.040 0.000 1.135 59 W HN 0.517 nan 8.180 nan 0.000 0.540 60 N N 1.867 120.658 118.700 0.151 0.000 2.497 60 N HA 0.067 4.807 4.740 -0.000 0.000 0.271 60 N C -1.743 173.818 175.510 0.086 0.000 1.142 60 N CA -1.072 52.052 53.050 0.122 0.000 0.965 60 N CB 2.041 40.585 38.487 0.095 0.000 1.077 60 N HN -0.152 nan 8.380 nan 0.000 0.462 61 P HA -0.061 nan 4.420 nan 0.000 0.215 61 P C 0.887 178.260 177.300 0.123 0.000 1.157 61 P CA 1.395 64.548 63.100 0.089 0.000 0.859 61 P CB 0.266 32.025 31.700 0.098 0.000 0.786 62 Q N -0.645 119.257 119.800 0.170 0.000 2.248 62 Q HA -0.139 4.201 4.340 -0.000 0.000 0.208 62 Q C 1.997 178.132 176.000 0.225 0.000 0.984 62 Q CA 1.133 57.101 55.803 0.276 0.000 0.875 62 Q CB -0.662 28.224 28.738 0.247 0.000 0.910 62 Q HN 0.339 nan 8.270 nan 0.000 0.433 63 L N 0.082 121.381 121.223 0.128 0.000 2.168 63 L HA 0.045 4.385 4.340 -0.000 0.000 0.203 63 L C 1.027 177.945 176.870 0.080 0.000 1.078 63 L CA -0.226 54.672 54.840 0.098 0.000 0.780 63 L CB -0.141 41.955 42.059 0.061 0.000 0.939 63 L HN 0.150 nan 8.230 nan 0.000 0.451 64 I N 0.505 121.096 120.570 0.036 0.000 3.058 64 I HA -0.057 4.113 4.170 -0.000 0.000 0.299 64 I C 0.598 176.727 176.117 0.020 0.000 1.238 64 I CA 1.093 62.382 61.300 -0.018 0.000 1.423 64 I CB 0.189 38.146 38.000 -0.072 0.000 1.330 64 I HN 0.152 nan 8.210 nan 0.000 0.589 65 S N 3.685 119.381 115.700 -0.007 0.000 2.680 65 S HA 0.467 4.937 4.470 -0.000 0.000 0.284 65 S C -1.499 173.066 174.600 -0.059 0.000 1.055 65 S CA -0.735 57.441 58.200 -0.040 0.000 0.849 65 S CB 0.909 64.073 63.200 -0.061 0.000 1.068 65 S HN 0.317 nan 8.310 nan 0.000 0.453 66 V N 4.026 123.872 119.914 -0.113 0.000 2.588 66 V HA 0.588 4.707 4.120 -0.000 0.000 0.304 66 V C -1.331 174.711 176.094 -0.086 0.000 1.042 66 V CA -0.573 61.706 62.300 -0.035 0.000 0.877 66 V CB 1.478 33.292 31.823 -0.015 0.000 0.996 66 V HN 0.863 nan 8.190 nan 0.000 0.425 67 Y N 5.072 125.395 120.300 0.038 0.000 2.420 67 Y HA 0.534 5.084 4.550 -0.000 0.000 0.334 67 Y C -1.862 173.832 175.900 -0.343 0.000 1.094 67 Y CA -2.351 55.700 58.100 -0.083 0.000 1.126 67 Y CB 1.763 40.184 38.460 -0.065 0.000 1.217 67 Y HN 0.424 nan 8.280 nan 0.000 0.462 68 P HA 0.033 nan 4.420 nan 0.000 0.272 68 P C -2.706 174.329 177.300 -0.441 0.000 1.248 68 P CA -1.219 61.185 63.100 -1.160 0.000 0.799 68 P CB 0.048 31.099 31.700 -1.081 0.000 0.997 69 P HA 0.166 nan 4.420 nan 0.000 0.280 69 P C -0.281 177.055 177.300 0.061 0.000 1.244 69 P CA 0.160 63.213 63.100 -0.078 0.000 0.784 69 P CB 0.287 31.962 31.700 -0.041 0.000 0.913 70 A N 3.437 126.366 122.820 0.182 0.000 2.466 70 A HA 0.042 4.362 4.320 -0.000 0.000 0.238 70 A C 1.624 179.196 177.584 -0.019 0.000 1.074 70 A CA -0.047 52.008 52.037 0.029 0.000 0.774 70 A CB -0.584 18.412 19.000 -0.007 0.000 1.015 70 A HN 0.659 nan 8.150 nan 0.000 0.498 71 L N 0.465 121.600 121.223 -0.146 0.000 2.123 71 L HA -0.334 4.006 4.340 -0.000 0.000 0.217 71 L C 2.577 179.354 176.870 -0.154 0.000 1.081 71 L CA 2.367 57.086 54.840 -0.201 0.000 0.772 71 L CB -0.893 41.020 42.059 -0.243 0.000 0.890 71 L HN 0.984 nan 8.230 nan 0.000 0.437 72 E N -0.695 119.384 120.200 -0.203 0.000 2.209 72 E HA -0.261 4.089 4.350 -0.000 0.000 0.196 72 E C 1.930 178.343 176.600 -0.311 0.000 0.993 72 E CA 1.539 57.770 56.400 -0.282 0.000 0.819 72 E CB -0.476 28.989 29.700 -0.391 0.000 0.745 72 E HN 0.518 nan 8.360 nan 0.000 0.477 73 Y N 1.209 121.487 120.300 -0.036 0.000 2.314 73 Y HA 0.049 4.599 4.550 -0.000 0.000 0.293 73 Y C 2.006 177.915 175.900 0.016 0.000 1.129 73 Y CA 0.969 59.075 58.100 0.008 0.000 1.201 73 Y CB -0.224 38.264 38.460 0.047 0.000 0.999 73 Y HN 0.316 nan 8.280 nan 0.000 0.541 74 G N 0.264 109.120 108.800 0.095 0.000 2.552 74 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.267 74 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.267 74 G C 0.104 174.915 174.900 -0.148 0.000 1.174 74 G CA 0.154 45.242 45.100 -0.021 0.000 0.955 74 G HN 0.166 nan 8.290 nan 0.000 0.546 75 L N 2.102 123.230 121.223 -0.159 0.000 3.255 75 L HA 0.608 4.947 4.340 -0.000 0.000 0.293 75 L C 1.136 178.119 176.870 0.189 0.000 1.302 75 L CA 0.262 54.877 54.840 -0.373 0.000 0.977 75 L CB 0.191 41.995 42.059 -0.427 0.000 1.390 75 L HN 0.871 nan 8.230 nan 0.000 0.588 76 G N -0.703 108.301 108.800 0.341 0.000 3.262 76 G HA2 0.579 4.539 3.960 -0.000 0.000 0.229 76 G HA3 0.579 4.539 3.960 -0.000 0.000 0.229 76 G C -0.425 174.645 174.900 0.284 0.000 1.280 76 G CA -0.384 44.897 45.100 0.302 0.000 0.951 76 G HN 0.066 nan 8.290 nan 0.000 0.589 77 G N -1.000 107.889 108.800 0.148 0.000 2.483 77 G HA2 0.633 4.593 3.960 -0.000 0.000 0.248 77 G HA3 0.633 4.593 3.960 -0.000 0.000 0.248 77 G C -0.263 174.597 174.900 -0.065 0.000 1.248 77 G CA 0.774 45.897 45.100 0.038 0.000 0.838 77 G HN 1.268 nan 8.290 nan 0.000 0.566 78 A N 3.217 125.897 122.820 -0.234 0.000 2.449 78 A HA 0.819 5.139 4.320 -0.000 0.000 0.302 78 A C -2.705 174.644 177.584 -0.392 0.000 1.048 78 A CA -1.451 50.243 52.037 -0.571 0.000 0.708 78 A CB 1.700 20.171 19.000 -0.881 0.000 1.274 78 A HN 0.519 nan 8.150 nan 0.000 0.410 79 P HA 0.032 nan 4.420 nan 0.000 0.263 79 P C 1.118 178.279 177.300 -0.232 0.000 1.175 79 P CA 0.103 63.079 63.100 -0.206 0.000 0.761 79 P CB 0.403 32.027 31.700 -0.126 0.000 0.794 80 L N 3.263 124.359 121.223 -0.212 0.000 1.988 80 L HA -0.373 3.967 4.340 -0.000 0.000 0.240 80 L C 2.453 179.174 176.870 -0.248 0.000 1.096 80 L CA 2.180 56.863 54.840 -0.262 0.000 0.827 80 L CB -1.569 40.267 42.059 -0.372 0.000 0.916 80 L HN 0.460 nan 8.230 nan 0.000 0.440 81 A N -0.095 122.569 122.820 -0.260 0.000 1.957 81 A HA -0.278 4.042 4.320 -0.000 0.000 0.224 81 A C 1.395 178.906 177.584 -0.122 0.000 1.287 81 A CA 2.318 54.238 52.037 -0.194 0.000 0.682 81 A CB -0.839 18.066 19.000 -0.157 0.000 0.833 81 A HN 0.532 nan 8.150 nan 0.000 0.482 82 K N -1.166 119.161 120.400 -0.122 0.000 2.319 82 K HA 0.460 4.780 4.320 -0.000 0.000 0.237 82 K C 0.865 177.358 176.600 -0.179 0.000 1.113 82 K CA 0.253 56.488 56.287 -0.086 0.000 1.072 82 K CB 0.188 32.690 32.500 0.002 0.000 1.734 82 K HN 0.688 nan 8.250 nan 0.000 0.429 83 G N 1.315 110.037 108.800 -0.130 0.000 2.729 83 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.216 83 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.216 83 G C 1.247 176.073 174.900 -0.124 0.000 1.252 83 G CA -0.001 45.009 45.100 -0.150 0.000 0.751 83 G HN 0.586 nan 8.290 nan 0.000 0.527 84 G N 1.128 109.796 108.800 -0.220 0.000 2.759 84 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.224 84 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.224 84 G C 1.862 176.671 174.900 -0.153 0.000 1.173 84 G CA 1.921 46.902 45.100 -0.199 0.000 0.770 84 G HN 0.932 nan 8.290 nan 0.000 0.626 85 L N -1.720 119.412 121.223 -0.151 0.000 2.005 85 L HA -0.020 4.319 4.340 -0.000 0.000 0.207 85 L C 2.625 179.420 176.870 -0.125 0.000 1.072 85 L CA 1.527 56.281 54.840 -0.142 0.000 0.744 85 L CB -0.657 41.307 42.059 -0.158 0.000 0.895 85 L HN 0.491 nan 8.230 nan 0.000 0.433 86 W N 1.282 122.412 121.300 -0.283 0.000 2.276 86 W HA -0.327 4.333 4.660 -0.000 0.000 0.307 86 W C 2.593 178.874 176.519 -0.396 0.000 1.240 86 W CA 1.997 59.109 57.345 -0.389 0.000 1.249 86 W CB -0.072 29.128 29.460 -0.434 0.000 1.140 86 W HN 0.195 nan 8.180 nan 0.000 0.519 87 Q N -0.498 119.296 119.800 -0.009 0.000 2.049 87 Q HA -0.177 4.163 4.340 -0.000 0.000 0.198 87 Q C 2.220 178.033 176.000 -0.312 0.000 0.971 87 Q CA 1.895 57.588 55.803 -0.182 0.000 0.833 87 Q CB -0.439 28.174 28.738 -0.209 0.000 0.896 87 Q HN 0.425 nan 8.270 nan 0.000 0.434 88 I N 0.358 120.788 120.570 -0.233 0.000 2.500 88 I HA -0.186 3.984 4.170 -0.000 0.000 0.252 88 I C 2.104 178.074 176.117 -0.245 0.000 1.142 88 I CA 0.768 61.947 61.300 -0.201 0.000 1.451 88 I CB -0.107 37.817 38.000 -0.127 0.000 1.093 88 I HN 0.192 nan 8.210 nan 0.000 0.430 89 I N 0.630 121.031 120.570 -0.283 0.000 2.614 89 I HA -0.221 3.949 4.170 -0.000 0.000 0.258 89 I C 2.304 178.240 176.117 -0.302 0.000 1.189 89 I CA 1.229 62.370 61.300 -0.265 0.000 1.462 89 I CB -0.230 37.641 38.000 -0.214 0.000 1.092 89 I HN 0.255 nan 8.210 nan 0.000 0.442 90 T N 0.955 115.229 114.554 -0.466 0.000 2.809 90 T HA -0.030 4.320 4.350 -0.000 0.000 0.260 90 T C 2.002 176.528 174.700 -0.290 0.000 1.039 90 T CA 0.661 62.517 62.100 -0.407 0.000 1.141 90 T CB 0.038 68.443 68.868 -0.771 0.000 0.869 90 T HN 0.049 nan 8.240 nan 0.000 0.437 91 I N 1.826 122.212 120.570 -0.307 0.000 2.091 91 I HA -0.259 3.910 4.170 -0.000 0.000 0.240 91 I C 2.766 178.651 176.117 -0.387 0.000 1.046 91 I CA 1.205 62.341 61.300 -0.273 0.000 1.306 91 I CB -1.716 36.155 38.000 -0.216 0.000 1.018 91 I HN 0.348 nan 8.210 nan 0.000 0.404 92 C N 0.808 119.879 119.300 -0.382 0.000 2.413 92 C HA -0.178 4.282 4.460 -0.000 0.000 0.278 92 C C 3.148 177.789 174.990 -0.583 0.000 1.224 92 C CA 1.094 59.832 59.018 -0.467 0.000 1.732 92 C CB -1.451 26.110 27.740 -0.298 0.000 2.050 92 C HN 0.663 nan 8.230 nan 0.000 0.463 93 A N -0.279 122.224 122.820 -0.529 0.000 1.958 93 A HA -0.273 4.047 4.320 -0.000 0.000 0.221 93 A C 2.131 179.134 177.584 -0.969 0.000 1.178 93 A CA 2.815 54.379 52.037 -0.788 0.000 0.642 93 A CB -1.148 17.536 19.000 -0.525 0.000 0.816 93 A HN 0.635 nan 8.150 nan 0.000 0.453 94 T N -0.690 113.586 114.554 -0.463 0.000 2.639 94 T HA 0.032 4.382 4.350 -0.000 0.000 0.261 94 T C 2.003 176.481 174.700 -0.370 0.000 1.053 94 T CA 1.489 63.453 62.100 -0.226 0.000 1.158 94 T CB -0.750 68.072 68.868 -0.077 0.000 0.863 94 T HN 0.606 nan 8.240 nan 0.000 0.413 95 G N 0.632 109.049 108.800 -0.637 0.000 2.516 95 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.221 95 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.221 95 G C 1.454 176.092 174.900 -0.437 0.000 1.107 95 G CA 1.014 45.611 45.100 -0.839 0.000 0.747 95 G HN 0.592 nan 8.290 nan 0.000 0.567 96 A N -0.630 121.918 122.820 -0.453 0.000 2.169 96 A HA 0.502 4.822 4.320 -0.000 0.000 0.210 96 A C 1.774 179.314 177.584 -0.072 0.000 1.168 96 A CA 0.271 52.199 52.037 -0.183 0.000 0.813 96 A CB -0.031 18.765 19.000 -0.340 0.000 0.861 96 A HN 0.210 nan 8.150 nan 0.000 0.481 97 F N -0.884 119.045 119.950 -0.036 0.000 2.317 97 F HA 0.039 4.566 4.527 -0.000 0.000 0.293 97 F C 2.305 178.179 175.800 0.122 0.000 1.085 97 F CA 0.511 58.531 58.000 0.033 0.000 1.390 97 F CB -0.732 38.144 39.000 -0.207 0.000 1.077 97 F HN 0.005 nan 8.300 nan 0.000 0.517 98 V N -0.491 119.536 119.914 0.188 0.000 2.237 98 V HA -0.282 3.838 4.120 -0.000 0.000 0.245 98 V C 2.399 178.554 176.094 0.101 0.000 1.046 98 V CA 2.237 64.594 62.300 0.094 0.000 1.007 98 V CB -0.969 30.873 31.823 0.032 0.000 0.638 98 V HN 0.283 nan 8.190 nan 0.000 0.445 99 S N -1.060 114.734 115.700 0.156 0.000 2.369 99 S HA -0.297 4.173 4.470 -0.000 0.000 0.225 99 S C 1.640 176.341 174.600 0.168 0.000 1.043 99 S CA 1.970 60.274 58.200 0.173 0.000 1.074 99 S CB -0.667 62.738 63.200 0.343 0.000 0.962 99 S HN 0.752 nan 8.310 nan 0.000 0.433 100 W N 2.319 123.708 121.300 0.147 0.000 2.321 100 W HA -0.247 4.413 4.660 -0.000 0.000 0.285 100 W C 2.308 178.966 176.519 0.232 0.000 1.213 100 W CA 1.433 58.893 57.345 0.190 0.000 1.205 100 W CB -0.454 29.158 29.460 0.253 0.000 1.134 100 W HN 0.376 nan 8.180 nan 0.000 0.549 101 A N 0.161 123.226 122.820 0.409 0.000 1.874 101 A HA -0.112 4.208 4.320 -0.000 0.000 0.214 101 A C 2.185 179.802 177.584 0.056 0.000 1.189 101 A CA 1.248 53.501 52.037 0.358 0.000 0.615 101 A CB -1.081 18.092 19.000 0.288 0.000 0.830 101 A HN 0.240 nan 8.150 nan 0.000 0.443 102 L N -0.731 120.397 121.223 -0.158 0.000 2.012 102 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 102 L C 2.806 179.586 176.870 -0.151 0.000 1.073 102 L CA 1.920 56.534 54.840 -0.377 0.000 0.748 102 L CB -0.513 40.782 42.059 -1.273 0.000 0.891 102 L HN 0.511 nan 8.230 nan 0.000 0.431 103 R N 0.509 120.964 120.500 -0.074 0.000 2.112 103 R HA -0.241 4.099 4.340 -0.000 0.000 0.242 103 R C 2.129 178.433 176.300 0.007 0.000 1.137 103 R CA 2.063 58.200 56.100 0.060 0.000 0.944 103 R CB -0.276 29.953 30.300 -0.118 0.000 0.857 103 R HN 0.371 nan 8.270 nan 0.000 0.435 104 E N -0.228 119.909 120.200 -0.105 0.000 2.147 104 E HA -0.231 4.119 4.350 -0.000 0.000 0.199 104 E C 2.007 178.641 176.600 0.057 0.000 1.005 104 E CA 1.921 58.291 56.400 -0.051 0.000 0.810 104 E CB -0.086 29.599 29.700 -0.025 0.000 0.736 104 E HN 0.273 nan 8.360 nan 0.000 0.460 105 V N 1.496 121.461 119.914 0.083 0.000 2.237 105 V HA -0.279 3.841 4.120 -0.000 0.000 0.245 105 V C 2.159 178.355 176.094 0.170 0.000 1.046 105 V CA 2.004 64.393 62.300 0.150 0.000 1.007 105 V CB -0.617 31.245 31.823 0.064 0.000 0.638 105 V HN 0.253 nan 8.190 nan 0.000 0.445 106 E N -0.015 120.280 120.200 0.158 0.000 2.108 106 E HA -0.281 4.069 4.350 -0.000 0.000 0.203 106 E C 2.162 178.777 176.600 0.025 0.000 1.022 106 E CA 2.049 58.538 56.400 0.148 0.000 0.823 106 E CB -0.378 29.476 29.700 0.256 0.000 0.744 106 E HN 0.576 nan 8.360 nan 0.000 0.456 107 I N 0.760 121.316 120.570 -0.024 0.000 2.194 107 I HA -0.329 3.841 4.170 -0.000 0.000 0.246 107 I C 2.453 178.537 176.117 -0.054 0.000 1.093 107 I CA 0.859 62.085 61.300 -0.123 0.000 1.355 107 I CB -0.378 37.575 38.000 -0.078 0.000 1.046 107 I HN 0.231 nan 8.210 nan 0.000 0.413 108 C N 0.229 119.546 119.300 0.028 0.000 2.449 108 C HA -0.058 4.402 4.460 -0.000 0.000 0.283 108 C C 2.741 177.716 174.990 -0.025 0.000 1.453 108 C CA 0.659 59.678 59.018 0.003 0.000 1.779 108 C CB -1.500 26.295 27.740 0.090 0.000 1.779 108 C HN 0.403 nan 8.230 nan 0.000 0.546 109 R N 0.006 120.534 120.500 0.045 0.000 2.175 109 R HA 0.036 4.376 4.340 -0.000 0.000 0.202 109 R C 2.255 178.559 176.300 0.007 0.000 1.018 109 R CA 0.360 56.490 56.100 0.050 0.000 1.029 109 R CB -0.069 30.309 30.300 0.130 0.000 0.959 109 R HN 0.426 nan 8.270 nan 0.000 0.480 110 K N 0.723 121.104 120.400 -0.032 0.000 2.116 110 K HA 0.025 4.345 4.320 -0.000 0.000 0.203 110 K C 1.591 178.183 176.600 -0.012 0.000 1.052 110 K CA 0.801 57.074 56.287 -0.025 0.000 0.952 110 K CB 0.229 32.674 32.500 -0.092 0.000 0.729 110 K HN 0.097 nan 8.250 nan 0.000 0.446 111 L N 0.475 121.667 121.223 -0.052 0.000 2.554 111 L HA 0.112 4.452 4.340 -0.000 0.000 0.226 111 L C 0.515 177.342 176.870 -0.071 0.000 1.137 111 L CA 0.315 55.111 54.840 -0.075 0.000 0.863 111 L CB 0.015 42.005 42.059 -0.116 0.000 0.985 111 L HN 0.417 nan 8.230 nan 0.000 0.451 112 G N 1.915 110.676 108.800 -0.064 0.000 2.372 112 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.290 112 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.290 112 G C 0.104 174.929 174.900 -0.124 0.000 0.965 112 G CA 0.970 46.021 45.100 -0.083 0.000 1.263 112 G HN 0.535 nan 8.290 nan 0.000 0.498 113 I N -2.387 118.076 120.570 -0.179 0.000 4.162 113 I HA 0.996 5.166 4.170 -0.000 0.000 0.236 113 I C 0.998 176.943 176.117 -0.286 0.000 1.052 113 I CA -1.052 60.135 61.300 -0.189 0.000 1.457 113 I CB 0.589 38.496 38.000 -0.153 0.000 1.329 113 I HN 0.274 nan 8.210 nan 0.000 0.422 114 G N -0.695 107.980 108.800 -0.208 0.000 2.502 114 G HA2 0.443 4.403 3.960 -0.000 0.000 0.305 114 G HA3 0.443 4.403 3.960 -0.000 0.000 0.305 114 G C -1.095 173.749 174.900 -0.093 0.000 1.190 114 G CA -0.298 44.725 45.100 -0.128 0.000 0.933 114 G HN 0.561 nan 8.290 nan 0.000 0.503 115 Y N -0.533 119.864 120.300 0.162 0.000 2.571 115 Y HA 0.185 4.735 4.550 -0.000 0.000 0.275 115 Y C 2.056 178.036 175.900 0.133 0.000 1.179 115 Y CA -0.430 57.732 58.100 0.103 0.000 1.242 115 Y CB -0.165 38.316 38.460 0.034 0.000 1.126 115 Y HN 0.620 nan 8.280 nan 0.000 0.524 116 H N -0.372 118.770 119.070 0.119 0.000 2.353 116 H HA -0.186 4.370 4.556 -0.000 0.000 0.298 116 H C 2.021 177.470 175.328 0.203 0.000 1.103 116 H CA 2.220 58.338 56.048 0.116 0.000 1.293 116 H CB -0.238 29.541 29.762 0.027 0.000 1.372 116 H HN 0.306 nan 8.280 nan 0.000 0.501 117 I N 0.631 121.372 120.570 0.285 0.000 2.036 117 I HA -0.198 3.972 4.170 -0.000 0.000 0.231 117 I C -0.325 175.947 176.117 0.258 0.000 1.044 117 I CA 1.179 62.605 61.300 0.211 0.000 1.315 117 I CB -1.349 36.730 38.000 0.133 0.000 1.051 117 I HN 0.272 nan 8.210 nan 0.000 0.391 118 P HA -0.264 nan 4.420 nan 0.000 0.216 118 P C 1.850 179.353 177.300 0.338 0.000 1.153 118 P CA 1.872 65.170 63.100 0.330 0.000 0.858 118 P CB -0.329 31.528 31.700 0.261 0.000 0.789 119 F N 1.793 121.837 119.950 0.157 0.000 2.015 119 F HA -0.269 4.258 4.527 -0.000 0.000 0.297 119 F C 2.487 178.350 175.800 0.105 0.000 1.141 119 F CA 2.250 60.313 58.000 0.106 0.000 1.192 119 F CB -1.328 37.694 39.000 0.037 0.000 0.957 119 F HN -0.005 nan 8.300 nan 0.000 0.491 120 A N 0.423 123.297 122.820 0.090 0.000 1.896 120 A HA -0.336 3.984 4.320 -0.000 0.000 0.220 120 A C 2.213 179.792 177.584 -0.007 0.000 1.206 120 A CA 2.109 54.063 52.037 -0.139 0.000 0.647 120 A CB -1.910 17.108 19.000 0.029 0.000 0.828 120 A HN 0.615 nan 8.150 nan 0.000 0.455 121 F N 1.230 121.171 119.950 -0.015 0.000 2.147 121 F HA -0.189 4.338 4.527 -0.000 0.000 0.301 121 F C 2.481 178.312 175.800 0.052 0.000 1.084 121 F CA 1.005 59.026 58.000 0.034 0.000 1.268 121 F CB -0.856 38.200 39.000 0.093 0.000 1.009 121 F HN 0.274 nan 8.300 nan 0.000 0.486 122 A N -0.383 122.436 122.820 -0.002 0.000 2.093 122 A HA -0.218 4.102 4.320 -0.000 0.000 0.222 122 A C 2.056 179.631 177.584 -0.016 0.000 1.162 122 A CA 1.713 53.686 52.037 -0.108 0.000 0.655 122 A CB -1.374 17.599 19.000 -0.044 0.000 0.805 122 A HN 0.402 nan 8.150 nan 0.000 0.461 123 F N -0.216 119.591 119.950 -0.238 0.000 2.098 123 F HA 0.035 4.562 4.527 -0.000 0.000 0.294 123 F C 2.771 178.491 175.800 -0.134 0.000 1.107 123 F CA 0.527 58.431 58.000 -0.161 0.000 1.234 123 F CB -1.079 37.845 39.000 -0.126 0.000 1.002 123 F HN 0.235 nan 8.300 nan 0.000 0.472 124 A N 0.077 122.935 122.820 0.064 0.000 2.076 124 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 124 A C 2.243 179.710 177.584 -0.194 0.000 1.160 124 A CA 1.141 53.153 52.037 -0.041 0.000 0.653 124 A CB -0.865 18.135 19.000 -0.000 0.000 0.801 124 A HN 0.252 nan 8.150 nan 0.000 0.455 125 I N -0.946 119.438 120.570 -0.311 0.000 2.110 125 I HA -0.196 3.974 4.170 -0.000 0.000 0.236 125 I C 2.399 178.467 176.117 -0.082 0.000 1.068 125 I CA 1.193 62.305 61.300 -0.313 0.000 1.333 125 I CB -1.354 36.452 38.000 -0.323 0.000 1.054 125 I HN 0.354 nan 8.210 nan 0.000 0.402 126 L N 1.396 122.572 121.223 -0.077 0.000 1.987 126 L HA -0.305 4.035 4.340 -0.000 0.000 0.230 126 L C 2.682 179.575 176.870 0.039 0.000 1.089 126 L CA 2.818 57.655 54.840 -0.005 0.000 0.802 126 L CB -1.058 40.921 42.059 -0.133 0.000 0.905 126 L HN 0.332 nan 8.230 nan 0.000 0.441 127 A N -1.687 121.128 122.820 -0.008 0.000 1.929 127 A HA -0.395 3.925 4.320 -0.000 0.000 0.221 127 A C 2.269 179.862 177.584 0.014 0.000 1.211 127 A CA 2.634 54.673 52.037 0.003 0.000 0.657 127 A CB -1.530 17.458 19.000 -0.019 0.000 0.827 127 A HN 0.737 nan 8.150 nan 0.000 0.462 128 Y N 0.392 120.610 120.300 -0.137 0.000 2.070 128 Y HA -0.201 4.349 4.550 -0.000 0.000 0.279 128 Y C 2.096 178.008 175.900 0.019 0.000 1.134 128 Y CA 1.898 59.933 58.100 -0.108 0.000 1.113 128 Y CB -0.611 37.722 38.460 -0.213 0.000 0.981 128 Y HN 0.237 nan 8.280 nan 0.000 0.487 129 L N -0.431 120.745 121.223 -0.079 0.000 2.010 129 L HA -0.389 3.951 4.340 -0.000 0.000 0.219 129 L C 2.335 179.005 176.870 -0.334 0.000 1.077 129 L CA 2.290 56.928 54.840 -0.338 0.000 0.773 129 L CB -1.415 40.446 42.059 -0.330 0.000 0.892 129 L HN 0.321 nan 8.230 nan 0.000 0.436 130 T N -1.773 112.829 114.554 0.081 0.000 2.565 130 T HA -0.319 4.031 4.350 -0.000 0.000 0.265 130 T C 1.723 176.558 174.700 0.224 0.000 1.082 130 T CA 1.894 64.210 62.100 0.361 0.000 1.173 130 T CB -0.676 68.404 68.868 0.355 0.000 0.864 130 T HN 0.458 nan 8.240 nan 0.000 0.425 131 H N -0.036 119.055 119.070 0.035 0.000 2.319 131 H HA -0.070 4.486 4.556 -0.000 0.000 0.297 131 H C 2.181 177.562 175.328 0.089 0.000 1.097 131 H CA 1.835 57.946 56.048 0.105 0.000 1.285 131 H CB -0.114 29.768 29.762 0.200 0.000 1.368 131 H HN 0.386 nan 8.280 nan 0.000 0.495 132 V N -1.546 118.366 119.914 -0.004 0.000 3.376 132 V HA 0.154 4.274 4.120 -0.000 0.000 0.313 132 V C 0.917 177.063 176.094 0.087 0.000 1.393 132 V CA 0.150 62.471 62.300 0.035 0.000 1.125 132 V CB 0.531 32.253 31.823 -0.169 0.000 1.037 132 V HN 0.148 nan 8.190 nan 0.000 0.440 133 L N -2.535 118.665 121.223 -0.039 0.000 2.718 133 L HA 0.532 4.872 4.340 -0.000 0.000 0.247 133 L C 1.571 178.429 176.870 -0.021 0.000 1.028 133 L CA 1.038 55.855 54.840 -0.038 0.000 1.031 133 L CB 0.181 42.027 42.059 -0.356 0.000 1.910 133 L HN 0.075 nan 8.230 nan 0.000 0.526 134 F N 0.682 120.700 119.950 0.113 0.000 2.085 134 F HA 0.180 4.707 4.527 -0.000 0.000 0.284 134 F C 2.714 178.552 175.800 0.063 0.000 1.127 134 F CA 1.591 59.635 58.000 0.072 0.000 1.164 134 F CB -1.169 37.858 39.000 0.045 0.000 1.035 134 F HN -0.038 nan 8.300 nan 0.000 0.481 135 R N 0.715 121.389 120.500 0.290 0.000 2.133 135 R HA -0.214 4.126 4.340 -0.000 0.000 0.245 135 R C -0.706 175.674 176.300 0.135 0.000 1.137 135 R CA 2.485 58.689 56.100 0.174 0.000 0.947 135 R CB -1.636 28.760 30.300 0.161 0.000 0.865 135 R HN 0.155 nan 8.270 nan 0.000 0.437 136 P HA -0.149 nan 4.420 nan 0.000 0.215 136 P C 1.317 178.620 177.300 0.005 0.000 1.157 136 P CA 1.377 64.577 63.100 0.166 0.000 0.874 136 P CB 0.018 31.866 31.700 0.247 0.000 0.790 137 V N -1.423 118.466 119.914 -0.041 0.000 2.490 137 V HA -0.232 3.888 4.120 -0.000 0.000 0.250 137 V C 2.316 178.385 176.094 -0.041 0.000 1.061 137 V CA 1.758 63.983 62.300 -0.124 0.000 1.064 137 V CB -1.071 30.721 31.823 -0.052 0.000 0.670 137 V HN 0.124 nan 8.190 nan 0.000 0.461 138 M N -1.266 118.346 119.600 0.019 0.000 2.160 138 M HA -0.057 4.423 4.480 -0.000 0.000 0.264 138 M C 2.032 178.329 176.300 -0.005 0.000 1.073 138 M CA 1.740 57.048 55.300 0.013 0.000 1.142 138 M CB -0.266 32.352 32.600 0.029 0.000 1.358 138 M HN 0.210 nan 8.290 nan 0.000 0.422 139 M N 0.009 119.596 119.600 -0.023 0.000 2.722 139 M HA 0.073 4.553 4.480 -0.000 0.000 0.238 139 M C 1.064 177.414 176.300 0.084 0.000 1.098 139 M CA 0.522 55.776 55.300 -0.078 0.000 1.062 139 M CB -0.392 31.958 32.600 -0.417 0.000 1.573 139 M HN 0.604 nan 8.290 nan 0.000 0.531 140 G N 1.130 109.946 108.800 0.027 0.000 2.180 140 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.263 140 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.263 140 G C 0.046 174.913 174.900 -0.054 0.000 0.989 140 G CA 0.370 45.455 45.100 -0.025 0.000 0.692 140 G HN 0.736 nan 8.290 nan 0.000 0.526 141 A N -1.565 121.292 122.820 0.062 0.000 2.476 141 A HA 0.580 4.900 4.320 -0.000 0.000 0.280 141 A C 0.588 178.152 177.584 -0.034 0.000 1.081 141 A CA 0.289 52.274 52.037 -0.086 0.000 0.753 141 A CB 0.221 19.108 19.000 -0.189 0.000 1.248 141 A HN 0.510 nan 8.150 nan 0.000 0.424 142 W N 2.433 123.714 121.300 -0.032 0.000 2.277 142 W HA -0.300 4.360 4.660 -0.000 0.000 0.327 142 W C 2.249 178.605 176.519 -0.272 0.000 1.284 142 W CA 1.630 58.887 57.345 -0.147 0.000 1.277 142 W CB -0.134 29.202 29.460 -0.207 0.000 1.141 142 W HN 0.905 nan 8.180 nan 0.000 0.482 143 G N -0.148 108.624 108.800 -0.047 0.000 2.597 143 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.222 143 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.222 143 G C 0.932 175.796 174.900 -0.060 0.000 1.135 143 G CA 1.587 46.581 45.100 -0.175 0.000 0.759 143 G HN 0.312 nan 8.290 nan 0.000 0.595 144 Y N 1.544 121.914 120.300 0.118 0.000 2.384 144 Y HA 0.182 4.732 4.550 -0.000 0.000 0.289 144 Y C 2.462 178.669 175.900 0.512 0.000 1.152 144 Y CA -0.286 57.958 58.100 0.241 0.000 1.258 144 Y CB -0.764 37.806 38.460 0.183 0.000 0.979 144 Y HN 0.359 nan 8.280 nan 0.000 0.549 145 A N 0.612 123.689 122.820 0.429 0.000 2.281 145 A HA 0.368 4.688 4.320 -0.000 0.000 0.271 145 A C 0.143 177.818 177.584 0.151 0.000 1.196 145 A CA -0.343 51.846 52.037 0.252 0.000 0.807 145 A CB -0.464 18.563 19.000 0.045 0.000 1.138 145 A HN 0.291 nan 8.150 nan 0.000 0.506 146 F N -1.574 118.085 119.950 -0.485 0.000 2.411 146 F HA 0.754 5.281 4.527 -0.000 0.000 0.324 146 F C -2.494 173.309 175.800 0.005 0.000 1.086 146 F CA -3.004 54.495 58.000 -0.835 0.000 1.028 146 F CB 0.771 39.107 39.000 -1.106 0.000 1.284 146 F HN 0.263 nan 8.300 nan 0.000 0.501 147 P HA 0.158 nan 4.420 nan 0.000 0.300 147 P C -1.695 175.785 177.300 0.300 0.000 1.326 147 P CA -0.311 62.817 63.100 0.048 0.000 0.844 147 P CB 1.009 32.582 31.700 -0.212 0.000 0.992 148 Y N 2.130 122.454 120.300 0.040 0.000 2.584 148 Y HA 0.530 5.080 4.550 -0.000 0.000 0.351 148 Y C 1.470 177.328 175.900 -0.071 0.000 1.030 148 Y CA -0.264 57.829 58.100 -0.011 0.000 1.332 148 Y CB -0.249 38.142 38.460 -0.115 0.000 1.148 148 Y HN 0.533 nan 8.280 nan 0.000 0.528 149 G N 2.336 111.205 108.800 0.115 0.000 2.702 149 G HA2 0.332 4.292 3.960 -0.000 0.000 0.296 149 G HA3 0.332 4.292 3.960 -0.000 0.000 0.296 149 G C 0.128 175.088 174.900 0.100 0.000 1.463 149 G CA -0.786 44.364 45.100 0.084 0.000 0.890 149 G HN 0.483 nan 8.290 nan 0.000 0.534 150 I N -0.748 119.899 120.570 0.128 0.000 2.614 150 I HA -0.031 4.139 4.170 -0.000 0.000 0.258 150 I C 1.286 177.419 176.117 0.027 0.000 1.189 150 I CA 1.442 62.788 61.300 0.078 0.000 1.462 150 I CB 0.076 38.157 38.000 0.136 0.000 1.092 150 I HN 0.610 nan 8.210 nan 0.000 0.442 151 W N -0.760 120.687 121.300 0.245 0.000 2.701 151 W HA 0.017 4.677 4.660 -0.000 0.000 0.254 151 W C 2.562 179.223 176.519 0.238 0.000 1.017 151 W CA 0.538 58.014 57.345 0.219 0.000 1.326 151 W CB -0.323 29.225 29.460 0.147 0.000 0.881 151 W HN -0.056 nan 8.180 nan 0.000 0.647 152 T N -1.552 113.283 114.554 0.469 0.000 2.821 152 T HA -0.275 4.075 4.350 -0.000 0.000 0.267 152 T C 1.686 176.654 174.700 0.446 0.000 1.046 152 T CA 1.851 64.192 62.100 0.400 0.000 1.139 152 T CB -0.780 68.256 68.868 0.281 0.000 0.871 152 T HN 0.308 nan 8.240 nan 0.000 0.454 153 H N 1.897 121.137 119.070 0.283 0.000 2.423 153 H HA 0.138 4.694 4.556 -0.000 0.000 0.297 153 H C 2.136 177.656 175.328 0.319 0.000 1.075 153 H CA 0.716 56.968 56.048 0.340 0.000 1.342 153 H CB -0.835 29.090 29.762 0.272 0.000 1.395 153 H HN 0.316 nan 8.280 nan 0.000 0.530 154 L N 0.928 122.054 121.223 -0.160 0.000 2.046 154 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 154 L C 1.948 178.885 176.870 0.112 0.000 1.077 154 L CA 1.836 56.583 54.840 -0.155 0.000 0.747 154 L CB -0.414 41.596 42.059 -0.081 0.000 0.896 154 L HN 0.245 nan 8.230 nan 0.000 0.432 155 D N -1.222 119.314 120.400 0.227 0.000 2.224 155 D HA -0.211 4.429 4.640 -0.000 0.000 0.205 155 D C 1.790 178.227 176.300 0.229 0.000 0.965 155 D CA 0.792 54.925 54.000 0.220 0.000 0.852 155 D CB -0.201 40.743 40.800 0.240 0.000 0.947 155 D HN 0.442 nan 8.370 nan 0.000 0.494 156 W N 1.502 122.892 121.300 0.150 0.000 2.363 156 W HA -0.196 4.464 4.660 -0.000 0.000 0.296 156 W C 1.886 178.466 176.519 0.101 0.000 1.212 156 W CA 1.034 58.483 57.345 0.173 0.000 1.260 156 W CB 0.038 29.666 29.460 0.281 0.000 1.131 156 W HN -0.248 nan 8.180 nan 0.000 0.530 157 V N -0.351 119.841 119.914 0.464 0.000 2.346 157 V HA -0.262 3.858 4.120 -0.000 0.000 0.244 157 V C 2.423 178.523 176.094 0.010 0.000 1.037 157 V CA 1.985 64.457 62.300 0.287 0.000 1.029 157 V CB -1.105 30.838 31.823 0.200 0.000 0.663 157 V HN 0.270 nan 8.190 nan 0.000 0.454 158 S N 0.668 116.404 115.700 0.061 0.000 2.365 158 S HA -0.258 4.212 4.470 -0.000 0.000 0.225 158 S C 1.935 176.602 174.600 0.111 0.000 1.039 158 S CA 2.265 60.525 58.200 0.101 0.000 1.033 158 S CB -0.411 62.880 63.200 0.152 0.000 0.887 158 S HN 0.659 nan 8.310 nan 0.000 0.447 159 N N 0.460 119.161 118.700 0.001 0.000 2.135 159 N HA -0.017 4.723 4.740 -0.000 0.000 0.186 159 N C 1.887 177.289 175.510 -0.181 0.000 1.027 159 N CA 1.695 54.713 53.050 -0.053 0.000 0.849 159 N CB -1.318 37.107 38.487 -0.104 0.000 1.002 159 N HN 0.412 nan 8.380 nan 0.000 0.425 160 T N 0.568 114.891 114.554 -0.385 0.000 2.665 160 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 160 T C 1.873 176.380 174.700 -0.321 0.000 1.035 160 T CA 1.614 63.435 62.100 -0.464 0.000 1.151 160 T CB -0.770 67.545 68.868 -0.921 0.000 0.862 160 T HN 0.405 nan 8.240 nan 0.000 0.438 161 G N 0.265 108.799 108.800 -0.443 0.000 2.511 161 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 161 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 161 G C 1.109 175.825 174.900 -0.306 0.000 1.218 161 G CA 0.572 45.239 45.100 -0.722 0.000 0.788 161 G HN 0.493 nan 8.290 nan 0.000 0.560 162 Y N 1.570 121.791 120.300 -0.131 0.000 2.651 162 Y HA -0.052 4.498 4.550 -0.000 0.000 0.293 162 Y C 3.098 178.936 175.900 -0.103 0.000 1.151 162 Y CA 1.166 59.234 58.100 -0.053 0.000 1.362 162 Y CB -0.655 37.767 38.460 -0.062 0.000 0.973 162 Y HN 0.118 nan 8.280 nan 0.000 0.561 163 T N -1.350 113.123 114.554 -0.134 0.000 2.962 163 T HA -0.173 4.177 4.350 -0.000 0.000 0.270 163 T C 0.318 174.672 174.700 -0.576 0.000 1.088 163 T CA 1.255 63.095 62.100 -0.434 0.000 1.127 163 T CB -0.323 68.108 68.868 -0.729 0.000 0.883 163 T HN 0.353 nan 8.240 nan 0.000 0.493 164 Y N 0.523 120.944 120.300 0.202 0.000 2.720 164 Y HA 0.479 5.029 4.550 -0.000 0.000 0.277 164 Y C 1.532 177.672 175.900 0.400 0.000 1.144 164 Y CA -0.585 57.724 58.100 0.349 0.000 1.221 164 Y CB -0.216 38.612 38.460 0.613 0.000 1.163 164 Y HN 0.254 nan 8.280 nan 0.000 0.537 165 G N 1.026 110.036 108.800 0.349 0.000 2.550 165 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.277 165 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.277 165 G C -0.059 175.057 174.900 0.360 0.000 1.190 165 G CA -0.110 45.208 45.100 0.364 0.000 0.971 165 G HN 0.399 nan 8.290 nan 0.000 0.559 166 N N 0.898 119.807 118.700 0.349 0.000 2.483 166 N HA 0.266 5.006 4.740 -0.000 0.000 0.264 166 N C 0.721 176.375 175.510 0.239 0.000 1.197 166 N CA -0.078 53.077 53.050 0.175 0.000 0.927 166 N CB 0.512 39.172 38.487 0.288 0.000 1.065 166 N HN 0.385 nan 8.380 nan 0.000 0.461 167 F N 3.259 123.056 119.950 -0.254 0.000 2.664 167 F HA 0.149 4.676 4.527 -0.000 0.000 0.296 167 F C 1.810 177.405 175.800 -0.341 0.000 1.125 167 F CA 0.456 58.306 58.000 -0.251 0.000 1.444 167 F CB -0.210 38.546 39.000 -0.407 0.000 1.114 167 F HN 0.724 nan 8.300 nan 0.000 0.576 168 H N -2.225 116.645 119.070 -0.333 0.000 2.466 168 H HA -0.268 4.288 4.556 -0.000 0.000 0.297 168 H C 1.602 176.580 175.328 -0.583 0.000 1.113 168 H CA 1.713 57.475 56.048 -0.476 0.000 1.273 168 H CB -0.180 29.247 29.762 -0.559 0.000 1.371 168 H HN 0.266 nan 8.280 nan 0.000 0.528 169 Y N 0.702 120.937 120.300 -0.109 0.000 2.314 169 Y HA -0.114 4.436 4.550 -0.000 0.000 0.293 169 Y C 1.504 177.244 175.900 -0.266 0.000 1.129 169 Y CA 0.190 58.238 58.100 -0.087 0.000 1.201 169 Y CB -0.234 38.292 38.460 0.111 0.000 0.999 169 Y HN 0.198 nan 8.280 nan 0.000 0.541 170 N N 3.246 121.406 118.700 -0.901 0.000 2.414 170 N HA -0.074 4.666 4.740 -0.000 0.000 0.268 170 N C -1.809 172.992 175.510 -1.182 0.000 1.286 170 N CA -0.691 51.012 53.050 -2.244 0.000 0.896 170 N CB 0.996 37.636 38.487 -3.079 0.000 1.093 170 N HN 0.115 nan 8.380 nan 0.000 0.480 171 P HA -0.125 nan 4.420 nan 0.000 0.216 171 P C 1.013 177.978 177.300 -0.559 0.000 1.153 171 P CA 1.282 64.060 63.100 -0.537 0.000 0.844 171 P CB 0.009 31.319 31.700 -0.651 0.000 0.787 172 A N 0.327 122.751 122.820 -0.661 0.000 1.986 172 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 172 A C 2.331 179.677 177.584 -0.397 0.000 1.171 172 A CA 1.683 53.447 52.037 -0.456 0.000 0.640 172 A CB -2.062 16.745 19.000 -0.321 0.000 0.811 172 A HN 0.283 nan 8.150 nan 0.000 0.451 173 H N -0.672 118.042 119.070 -0.593 0.000 2.556 173 H HA 0.192 4.748 4.556 -0.000 0.000 0.268 173 H C 1.494 176.563 175.328 -0.432 0.000 0.996 173 H CA 0.928 56.687 56.048 -0.481 0.000 1.157 173 H CB -0.082 29.314 29.762 -0.609 0.000 1.355 173 H HN 0.541 nan 8.280 nan 0.000 0.597 174 M N -0.907 118.487 119.600 -0.342 0.000 2.276 174 M HA -0.051 4.429 4.480 -0.000 0.000 0.262 174 M C 2.024 178.074 176.300 -0.416 0.000 1.098 174 M CA 0.277 55.386 55.300 -0.317 0.000 1.167 174 M CB 0.054 32.507 32.600 -0.246 0.000 1.337 174 M HN 0.042 nan 8.290 nan 0.000 0.446 175 I N 1.830 122.118 120.570 -0.471 0.000 2.064 175 I HA -0.326 3.844 4.170 -0.000 0.000 0.234 175 I C 2.848 178.629 176.117 -0.560 0.000 1.019 175 I CA 2.144 63.063 61.300 -0.635 0.000 1.301 175 I CB -1.644 35.825 38.000 -0.886 0.000 1.017 175 I HN 0.299 nan 8.210 nan 0.000 0.392 176 A N 0.877 123.494 122.820 -0.339 0.000 1.944 176 A HA -0.282 4.038 4.320 -0.000 0.000 0.222 176 A C 2.353 179.809 177.584 -0.214 0.000 1.237 176 A CA 2.542 54.528 52.037 -0.085 0.000 0.668 176 A CB -1.150 17.767 19.000 -0.139 0.000 0.830 176 A HN 0.545 nan 8.150 nan 0.000 0.471 177 I N -0.026 120.242 120.570 -0.504 0.000 2.286 177 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 177 I C 2.658 178.408 176.117 -0.612 0.000 1.115 177 I CA 1.517 62.422 61.300 -0.657 0.000 1.392 177 I CB -0.538 37.047 38.000 -0.691 0.000 1.065 177 I HN 0.364 nan 8.210 nan 0.000 0.418 178 S N 1.366 116.823 115.700 -0.405 0.000 2.351 178 S HA -0.162 4.308 4.470 -0.000 0.000 0.220 178 S C 1.836 176.441 174.600 0.010 0.000 1.035 178 S CA 1.277 59.352 58.200 -0.208 0.000 1.031 178 S CB -0.649 62.331 63.200 -0.367 0.000 0.928 178 S HN 0.209 nan 8.310 nan 0.000 0.433 179 F N 1.292 121.273 119.950 0.052 0.000 2.025 179 F HA -0.033 4.494 4.527 -0.000 0.000 0.297 179 F C 2.088 177.947 175.800 0.098 0.000 1.132 179 F CA 0.194 58.248 58.000 0.091 0.000 1.191 179 F CB -1.605 37.469 39.000 0.123 0.000 0.963 179 F HN 0.097 nan 8.300 nan 0.000 0.481 180 F N -1.315 118.689 119.950 0.090 0.000 2.380 180 F HA -0.273 4.254 4.527 -0.000 0.000 0.299 180 F C 2.002 177.880 175.800 0.131 0.000 1.064 180 F CA 0.746 58.753 58.000 0.012 0.000 1.432 180 F CB -0.442 38.459 39.000 -0.165 0.000 1.089 180 F HN -0.101 nan 8.300 nan 0.000 0.562 181 F N -1.127 118.953 119.950 0.217 0.000 2.343 181 F HA -0.010 4.517 4.527 -0.000 0.000 0.286 181 F C 2.423 178.285 175.800 0.103 0.000 1.057 181 F CA 0.909 58.983 58.000 0.124 0.000 1.365 181 F CB -1.353 37.688 39.000 0.067 0.000 1.114 181 F HN -0.283 nan 8.300 nan 0.000 0.545 182 T N 0.314 115.068 114.554 0.332 0.000 2.614 182 T HA -0.233 4.117 4.350 -0.000 0.000 0.263 182 T C 1.709 176.505 174.700 0.159 0.000 1.055 182 T CA 1.771 64.002 62.100 0.218 0.000 1.162 182 T CB -0.773 68.236 68.868 0.235 0.000 0.863 182 T HN 0.260 nan 8.240 nan 0.000 0.414 183 N N 1.736 120.521 118.700 0.141 0.000 2.150 183 N HA -0.323 4.417 4.740 -0.000 0.000 0.196 183 N C 1.866 177.414 175.510 0.064 0.000 0.982 183 N CA 2.584 55.666 53.050 0.054 0.000 0.896 183 N CB -0.676 37.806 38.487 -0.007 0.000 1.077 183 N HN 0.359 nan 8.380 nan 0.000 0.621 184 A N 0.224 123.102 122.820 0.095 0.000 1.948 184 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 184 A C 2.443 180.083 177.584 0.094 0.000 1.177 184 A CA 1.643 53.739 52.037 0.100 0.000 0.636 184 A CB -1.020 18.070 19.000 0.149 0.000 0.815 184 A HN 0.562 nan 8.150 nan 0.000 0.449 185 L N -1.102 120.183 121.223 0.105 0.000 2.083 185 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 185 L C 2.758 179.683 176.870 0.091 0.000 1.083 185 L CA 1.278 56.170 54.840 0.087 0.000 0.752 185 L CB -0.582 41.530 42.059 0.089 0.000 0.899 185 L HN 0.466 nan 8.230 nan 0.000 0.433 186 A N 0.346 123.215 122.820 0.081 0.000 1.873 186 A HA -0.321 3.999 4.320 -0.000 0.000 0.211 186 A C 2.060 179.689 177.584 0.075 0.000 1.218 186 A CA 1.892 53.965 52.037 0.060 0.000 0.659 186 A CB -1.346 17.662 19.000 0.013 0.000 0.853 186 A HN 0.398 nan 8.150 nan 0.000 0.466 187 L N -0.517 120.742 121.223 0.058 0.000 2.186 187 L HA -0.347 3.993 4.340 -0.000 0.000 0.221 187 L C 2.726 179.655 176.870 0.099 0.000 1.087 187 L CA 2.692 57.584 54.840 0.086 0.000 0.794 187 L CB -0.670 41.427 42.059 0.064 0.000 0.893 187 L HN 0.533 nan 8.230 nan 0.000 0.442 188 A N -0.950 121.922 122.820 0.088 0.000 1.884 188 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 188 A C 2.195 179.844 177.584 0.108 0.000 1.197 188 A CA 2.409 54.496 52.037 0.085 0.000 0.637 188 A CB -0.896 18.152 19.000 0.079 0.000 0.827 188 A HN 0.507 nan 8.150 nan 0.000 0.450 189 L N -2.342 118.970 121.223 0.149 0.000 1.993 189 L HA -0.153 4.187 4.340 -0.000 0.000 0.206 189 L C 2.631 179.629 176.870 0.214 0.000 1.074 189 L CA 1.658 56.630 54.840 0.221 0.000 0.746 189 L CB -0.922 41.333 42.059 0.328 0.000 0.896 189 L HN 0.633 nan 8.230 nan 0.000 0.435 190 H N 0.482 119.581 119.070 0.048 0.000 2.304 190 H HA -0.246 4.310 4.556 -0.000 0.000 0.287 190 H C 1.984 177.325 175.328 0.022 0.000 1.112 190 H CA 1.923 57.959 56.048 -0.020 0.000 1.200 190 H CB -0.718 28.980 29.762 -0.108 0.000 1.349 190 H HN 0.319 nan 8.280 nan 0.000 0.477 191 G N -0.729 108.051 108.800 -0.033 0.000 2.432 191 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.219 191 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.219 191 G C 1.903 176.777 174.900 -0.042 0.000 1.135 191 G CA 1.120 46.159 45.100 -0.102 0.000 0.767 191 G HN 0.692 nan 8.290 nan 0.000 0.550 192 A N -0.145 122.698 122.820 0.037 0.000 1.968 192 A HA 0.268 4.588 4.320 -0.000 0.000 0.217 192 A C 2.220 179.829 177.584 0.043 0.000 1.169 192 A CA 1.215 53.284 52.037 0.053 0.000 0.638 192 A CB -0.267 18.798 19.000 0.108 0.000 0.812 192 A HN 0.344 nan 8.150 nan 0.000 0.446 193 L N -0.437 120.843 121.223 0.095 0.000 1.947 193 L HA -0.050 4.290 4.340 -0.000 0.000 0.211 193 L C 2.360 179.217 176.870 -0.021 0.000 1.098 193 L CA 1.889 56.782 54.840 0.088 0.000 0.767 193 L CB -0.831 41.367 42.059 0.232 0.000 0.891 193 L HN 0.153 nan 8.230 nan 0.000 0.436 194 V N 0.239 120.120 119.914 -0.054 0.000 2.265 194 V HA -0.431 3.688 4.120 -0.000 0.000 0.260 194 V C 2.490 178.532 176.094 -0.086 0.000 1.084 194 V CA 2.651 64.892 62.300 -0.098 0.000 1.086 194 V CB -0.767 30.910 31.823 -0.243 0.000 0.704 194 V HN 0.506 nan 8.190 nan 0.000 0.457 195 L N 0.453 121.622 121.223 -0.091 0.000 2.362 195 L HA -0.071 4.269 4.340 -0.000 0.000 0.219 195 L C 2.274 179.098 176.870 -0.075 0.000 1.134 195 L CA 1.540 56.336 54.840 -0.073 0.000 0.807 195 L CB -0.575 41.448 42.059 -0.060 0.000 0.927 195 L HN 0.604 nan 8.230 nan 0.000 0.447 196 S N -1.134 114.512 115.700 -0.090 0.000 2.575 196 S HA 0.194 4.664 4.470 -0.000 0.000 0.215 196 S C 1.700 176.207 174.600 -0.155 0.000 0.966 196 S CA 0.283 58.405 58.200 -0.130 0.000 0.911 196 S CB 0.450 63.538 63.200 -0.187 0.000 0.780 196 S HN 0.283 nan 8.310 nan 0.000 0.514 197 A N 1.302 124.049 122.820 -0.122 0.000 1.993 197 A HA 0.760 5.080 4.320 -0.000 0.000 0.207 197 A C 2.244 179.761 177.584 -0.111 0.000 1.224 197 A CA 0.630 52.594 52.037 -0.120 0.000 0.749 197 A CB -0.928 18.029 19.000 -0.071 0.000 0.884 197 A HN 0.699 nan 8.150 nan 0.000 0.467 198 A N -0.531 122.238 122.820 -0.086 0.000 2.072 198 A HA 0.091 4.411 4.320 -0.000 0.000 0.216 198 A C 0.840 178.382 177.584 -0.070 0.000 1.156 198 A CA 0.662 52.655 52.037 -0.072 0.000 0.701 198 A CB -0.088 18.878 19.000 -0.058 0.000 0.816 198 A HN 0.378 nan 8.150 nan 0.000 0.458 199 N N 0.958 119.614 118.700 -0.073 0.000 2.757 199 N HA 0.217 4.957 4.740 -0.000 0.000 0.296 199 N C -2.756 172.712 175.510 -0.070 0.000 1.874 199 N CA -0.868 52.145 53.050 -0.063 0.000 0.885 199 N CB 0.891 39.349 38.487 -0.049 0.000 1.242 199 N HN 0.357 nan 8.380 nan 0.000 0.488 200 P HA -0.081 nan 4.420 nan 0.000 0.275 200 P C 0.101 177.361 177.300 -0.066 0.000 1.271 200 P CA 0.222 63.268 63.100 -0.090 0.000 0.861 200 P CB 1.171 32.810 31.700 -0.101 0.000 1.071 201 E N -0.479 119.685 120.200 -0.060 0.000 2.408 201 E HA 0.049 4.399 4.350 -0.000 0.000 0.259 201 E C 0.412 176.990 176.600 -0.037 0.000 1.110 201 E CA -0.285 56.090 56.400 -0.042 0.000 0.929 201 E CB 0.392 30.072 29.700 -0.034 0.000 0.971 201 E HN 0.274 nan 8.360 nan 0.000 0.438 202 K N 0.245 120.628 120.400 -0.028 0.000 2.412 202 K HA 0.067 4.387 4.320 -0.000 0.000 0.281 202 K C 0.591 177.177 176.600 -0.022 0.000 1.027 202 K CA 0.985 57.258 56.287 -0.024 0.000 0.989 202 K CB 0.237 32.726 32.500 -0.019 0.000 0.935 202 K HN 0.765 nan 8.250 nan 0.000 0.475 203 G N 3.079 111.865 108.800 -0.023 0.000 2.201 203 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.212 203 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.212 203 G C -0.273 174.613 174.900 -0.024 0.000 0.994 203 G CA -0.221 44.867 45.100 -0.020 0.000 0.644 203 G HN 0.554 nan 8.290 nan 0.000 0.508 204 K N 0.565 120.946 120.400 -0.033 0.000 2.295 204 K HA 0.549 4.869 4.320 -0.000 0.000 0.239 204 K C -0.124 176.446 176.600 -0.050 0.000 0.991 204 K CA -0.854 55.409 56.287 -0.039 0.000 0.845 204 K CB 1.605 34.077 32.500 -0.046 0.000 1.197 204 K HN 0.293 nan 8.250 nan 0.000 0.441 205 E N 1.466 121.634 120.200 -0.053 0.000 2.373 205 E HA 0.032 4.382 4.350 -0.000 0.000 0.267 205 E C 0.020 176.564 176.600 -0.094 0.000 1.032 205 E CA -0.113 56.251 56.400 -0.060 0.000 0.889 205 E CB 0.584 30.256 29.700 -0.046 0.000 0.984 205 E HN 0.299 nan 8.360 nan 0.000 0.425 206 M N 1.949 121.498 119.600 -0.084 0.000 2.216 206 M HA -0.138 4.342 4.480 -0.000 0.000 0.317 206 M C 0.677 176.875 176.300 -0.169 0.000 1.015 206 M CA 0.951 56.188 55.300 -0.104 0.000 1.045 206 M CB 0.317 32.873 32.600 -0.073 0.000 1.538 206 M HN 0.425 nan 8.290 nan 0.000 0.440 207 R N 0.228 120.592 120.500 -0.227 0.000 2.523 207 R HA 0.516 4.856 4.340 -0.000 0.000 0.229 207 R C -0.378 175.785 176.300 -0.228 0.000 1.265 207 R CA -0.078 55.757 56.100 -0.441 0.000 1.081 207 R CB 0.848 30.865 30.300 -0.471 0.000 1.540 207 R HN 0.788 nan 8.270 nan 0.000 0.560 208 T N -2.537 111.969 114.554 -0.081 0.000 2.906 208 T HA 0.420 4.770 4.350 -0.000 0.000 0.295 208 T C -2.109 172.682 174.700 0.151 0.000 1.075 208 T CA -1.865 60.323 62.100 0.146 0.000 1.005 208 T CB 1.975 71.021 68.868 0.296 0.000 1.136 208 T HN 0.417 nan 8.240 nan 0.000 0.498 209 P HA -0.038 nan 4.420 nan 0.000 0.226 209 P C 0.304 177.652 177.300 0.081 0.000 1.146 209 P CA 1.011 64.153 63.100 0.070 0.000 0.773 209 P CB 0.074 31.800 31.700 0.043 0.000 0.772 210 D N -1.110 119.351 120.400 0.101 0.000 2.162 210 D HA -0.107 4.533 4.640 -0.000 0.000 0.203 210 D C 1.882 178.202 176.300 0.033 0.000 0.967 210 D CA 1.015 55.040 54.000 0.043 0.000 0.840 210 D CB -0.630 40.165 40.800 -0.009 0.000 0.972 210 D HN 0.288 nan 8.370 nan 0.000 0.482 211 H N 0.815 119.898 119.070 0.021 0.000 2.321 211 H HA -0.021 4.535 4.556 -0.000 0.000 0.300 211 H C 1.839 177.201 175.328 0.056 0.000 1.087 211 H CA 1.286 57.348 56.048 0.024 0.000 1.319 211 H CB -0.061 29.693 29.762 -0.012 0.000 1.379 211 H HN 0.196 nan 8.280 nan 0.000 0.501 212 E N 0.578 120.888 120.200 0.184 0.000 2.037 212 E HA -0.253 4.097 4.350 -0.000 0.000 0.214 212 E C 1.832 178.580 176.600 0.247 0.000 1.041 212 E CA 1.563 58.071 56.400 0.179 0.000 0.872 212 E CB -0.158 29.616 29.700 0.123 0.000 0.785 212 E HN 0.483 nan 8.360 nan 0.000 0.476 213 D N 0.059 120.545 120.400 0.143 0.000 2.230 213 D HA -0.200 4.440 4.640 -0.000 0.000 0.189 213 D C 2.068 178.472 176.300 0.172 0.000 1.006 213 D CA 1.939 56.006 54.000 0.111 0.000 0.853 213 D CB -0.956 39.863 40.800 0.033 0.000 0.959 213 D HN 0.135 nan 8.370 nan 0.000 0.449 214 T N 1.049 115.679 114.554 0.128 0.000 2.680 214 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 214 T C 1.480 176.317 174.700 0.228 0.000 1.033 214 T CA 1.089 63.265 62.100 0.127 0.000 1.152 214 T CB -0.510 68.392 68.868 0.057 0.000 0.859 214 T HN 0.079 nan 8.240 nan 0.000 0.452 215 F N 1.366 121.375 119.950 0.099 0.000 2.087 215 F HA -0.186 4.341 4.527 -0.000 0.000 0.304 215 F C 1.820 177.654 175.800 0.057 0.000 1.293 215 F CA 0.952 58.995 58.000 0.073 0.000 1.225 215 F CB -1.370 37.703 39.000 0.121 0.000 0.929 215 F HN 0.157 nan 8.300 nan 0.000 0.552 216 F N 0.516 120.471 119.950 0.007 0.000 2.064 216 F HA -0.412 4.115 4.527 -0.000 0.000 0.292 216 F C 2.746 178.489 175.800 -0.095 0.000 1.107 216 F CA 2.635 60.537 58.000 -0.163 0.000 1.243 216 F CB -0.951 38.007 39.000 -0.070 0.000 0.949 216 F HN 0.061 nan 8.300 nan 0.000 0.506 217 R N -0.098 120.508 120.500 0.178 0.000 2.113 217 R HA -0.224 4.116 4.340 -0.000 0.000 0.244 217 R C 1.688 178.019 176.300 0.051 0.000 1.142 217 R CA 1.986 58.153 56.100 0.112 0.000 0.953 217 R CB -0.577 29.782 30.300 0.099 0.000 0.860 217 R HN 0.326 nan 8.270 nan 0.000 0.438 218 D N -0.148 120.270 120.400 0.030 0.000 2.348 218 D HA -0.087 4.553 4.640 -0.000 0.000 0.216 218 D C 1.569 177.819 176.300 -0.082 0.000 0.970 218 D CA 0.584 54.582 54.000 -0.003 0.000 0.889 218 D CB 0.097 40.916 40.800 0.031 0.000 0.912 218 D HN 0.121 nan 8.370 nan 0.000 0.524 219 L N 0.246 121.356 121.223 -0.189 0.000 2.185 219 L HA 0.002 4.342 4.340 -0.000 0.000 0.198 219 L C 1.526 178.288 176.870 -0.180 0.000 1.079 219 L CA 0.913 55.568 54.840 -0.309 0.000 0.780 219 L CB 0.137 41.769 42.059 -0.712 0.000 0.955 219 L HN -0.016 nan 8.230 nan 0.000 0.462 220 V N -3.190 116.664 119.914 -0.101 0.000 3.070 220 V HA 0.581 4.701 4.120 -0.000 0.000 0.345 220 V C 0.947 177.093 176.094 0.087 0.000 1.403 220 V CA 0.006 62.309 62.300 0.005 0.000 1.155 220 V CB -0.491 31.368 31.823 0.061 0.000 1.140 220 V HN 0.527 nan 8.190 nan 0.000 0.505 221 G N 0.337 109.184 108.800 0.078 0.000 2.305 221 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.287 221 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.287 221 G C -0.403 174.639 174.900 0.238 0.000 1.036 221 G CA 1.133 46.304 45.100 0.118 0.000 0.887 221 G HN 1.635 nan 8.290 nan 0.000 0.505 222 Y N -1.134 119.216 120.300 0.084 0.000 2.638 222 Y HA 0.562 5.112 4.550 -0.000 0.000 0.334 222 Y C -1.001 174.960 175.900 0.103 0.000 1.182 222 Y CA -0.811 57.336 58.100 0.077 0.000 1.102 222 Y CB 0.984 39.477 38.460 0.056 0.000 1.343 222 Y HN 0.759 nan 8.280 nan 0.000 0.463 223 S N 4.587 119.661 115.700 -1.043 0.000 2.541 223 S HA 0.526 4.996 4.470 -0.000 0.000 0.280 223 S C -0.320 173.499 174.600 -1.302 0.000 1.112 223 S CA -0.493 57.173 58.200 -0.890 0.000 0.925 223 S CB 1.299 64.275 63.200 -0.372 0.000 1.067 223 S HN 0.840 nan 8.310 nan 0.000 0.479 224 I N 3.654 123.739 120.570 -0.808 0.000 3.783 224 I HA 0.378 4.548 4.170 -0.000 0.000 0.310 224 I C 0.779 176.738 176.117 -0.263 0.000 1.274 224 I CA 0.979 62.012 61.300 -0.445 0.000 1.294 224 I CB -0.250 37.608 38.000 -0.237 0.000 1.051 224 I HN 1.053 nan 8.210 nan 0.000 0.435 225 G N 1.033 109.663 108.800 -0.285 0.000 2.892 225 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.686 225 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.686 225 G C 0.709 175.540 174.900 -0.115 0.000 1.244 225 G CA 0.125 45.130 45.100 -0.159 0.000 0.947 225 G HN 0.507 nan 8.290 nan 0.000 0.584 226 T N -0.077 114.440 114.554 -0.062 0.000 2.814 226 T HA -0.327 4.023 4.350 -0.000 0.000 0.264 226 T C 2.240 176.978 174.700 0.063 0.000 1.050 226 T CA 2.527 64.634 62.100 0.012 0.000 1.147 226 T CB -0.105 68.801 68.868 0.063 0.000 0.833 226 T HN 1.475 nan 8.240 nan 0.000 0.498 227 L N 1.422 122.653 121.223 0.013 0.000 2.168 227 L HA 0.473 4.813 4.340 -0.000 0.000 0.203 227 L C 2.665 179.536 176.870 0.003 0.000 1.078 227 L CA 1.727 56.581 54.840 0.023 0.000 0.780 227 L CB -1.261 40.795 42.059 -0.005 0.000 0.939 227 L HN 0.332 nan 8.230 nan 0.000 0.451 228 G N 0.276 109.053 108.800 -0.037 0.000 2.480 228 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.216 228 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.216 228 G C 1.715 176.555 174.900 -0.100 0.000 1.200 228 G CA 1.085 46.153 45.100 -0.053 0.000 0.782 228 G HN 0.433 nan 8.290 nan 0.000 0.554 229 I N 0.341 120.803 120.570 -0.181 0.000 2.091 229 I HA -0.368 3.802 4.170 -0.000 0.000 0.240 229 I C 2.512 178.439 176.117 -0.316 0.000 1.046 229 I CA 2.115 63.235 61.300 -0.300 0.000 1.306 229 I CB -0.244 37.478 38.000 -0.464 0.000 1.018 229 I HN 0.312 nan 8.210 nan 0.000 0.404 230 H N -0.297 118.630 119.070 -0.239 0.000 2.557 230 H HA -0.104 4.452 4.556 -0.000 0.000 0.287 230 H C 2.153 177.407 175.328 -0.124 0.000 1.043 230 H CA 0.866 56.791 56.048 -0.205 0.000 1.226 230 H CB 0.052 29.707 29.762 -0.177 0.000 1.361 230 H HN 0.351 nan 8.280 nan 0.000 0.592 231 R N -0.881 119.607 120.500 -0.019 0.000 2.103 231 R HA 0.024 4.364 4.340 -0.000 0.000 0.212 231 R C 1.934 178.204 176.300 -0.051 0.000 1.107 231 R CA 0.350 56.441 56.100 -0.015 0.000 1.025 231 R CB -0.196 30.096 30.300 -0.013 0.000 0.929 231 R HN 0.127 nan 8.270 nan 0.000 0.456 232 L N 1.051 122.227 121.223 -0.077 0.000 1.997 232 L HA -0.146 4.194 4.340 -0.000 0.000 0.216 232 L C 2.033 178.843 176.870 -0.100 0.000 1.074 232 L CA 2.463 57.251 54.840 -0.086 0.000 0.763 232 L CB -1.098 40.905 42.059 -0.094 0.000 0.890 232 L HN 0.247 nan 8.230 nan 0.000 0.434 233 G N -0.384 108.346 108.800 -0.117 0.000 2.514 233 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.217 233 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.217 233 G C 1.578 176.423 174.900 -0.092 0.000 1.198 233 G CA 1.084 46.121 45.100 -0.105 0.000 0.780 233 G HN 0.444 nan 8.290 nan 0.000 0.565 234 L N -0.090 121.094 121.223 -0.066 0.000 2.064 234 L HA -0.102 4.238 4.340 -0.000 0.000 0.216 234 L C 2.666 179.464 176.870 -0.120 0.000 1.077 234 L CA 1.626 56.426 54.840 -0.067 0.000 0.766 234 L CB -0.657 41.392 42.059 -0.016 0.000 0.890 234 L HN 0.206 nan 8.230 nan 0.000 0.435 235 L N -1.574 119.573 121.223 -0.127 0.000 2.007 235 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 235 L C 2.417 179.131 176.870 -0.259 0.000 1.073 235 L CA 1.376 56.108 54.840 -0.180 0.000 0.744 235 L CB -0.726 41.235 42.059 -0.163 0.000 0.898 235 L HN 0.174 nan 8.230 nan 0.000 0.435 236 L N -1.230 119.849 121.223 -0.240 0.000 2.085 236 L HA -0.367 3.973 4.340 -0.000 0.000 0.218 236 L C 2.466 179.192 176.870 -0.239 0.000 1.080 236 L CA 1.745 56.424 54.840 -0.268 0.000 0.776 236 L CB -0.857 41.133 42.059 -0.114 0.000 0.891 236 L HN 0.326 nan 8.230 nan 0.000 0.437 237 S N -0.432 115.153 115.700 -0.191 0.000 2.315 237 S HA -0.020 4.450 4.470 -0.000 0.000 0.211 237 S C 1.924 176.443 174.600 -0.135 0.000 1.029 237 S CA 0.526 58.609 58.200 -0.195 0.000 0.956 237 S CB -0.244 62.851 63.200 -0.175 0.000 0.918 237 S HN 0.255 nan 8.310 nan 0.000 0.470 238 L N 1.419 122.555 121.223 -0.145 0.000 2.103 238 L HA -0.232 4.108 4.340 -0.000 0.000 0.215 238 L C 2.542 179.495 176.870 0.137 0.000 1.080 238 L CA 1.094 55.880 54.840 -0.091 0.000 0.764 238 L CB -0.728 41.075 42.059 -0.427 0.000 0.890 238 L HN 0.285 nan 8.230 nan 0.000 0.435 239 S N -0.491 115.201 115.700 -0.013 0.000 2.361 239 S HA -0.180 4.290 4.470 -0.000 0.000 0.214 239 S C 2.173 176.977 174.600 0.340 0.000 1.034 239 S CA 1.158 59.386 58.200 0.048 0.000 1.025 239 S CB -0.449 62.503 63.200 -0.413 0.000 0.996 239 S HN 0.516 nan 8.310 nan 0.000 0.422 240 A N 0.518 123.538 122.820 0.333 0.000 2.016 240 A HA -0.205 4.115 4.320 -0.000 0.000 0.225 240 A C 2.239 180.146 177.584 0.538 0.000 1.230 240 A CA 2.300 54.678 52.037 0.569 0.000 0.678 240 A CB -1.038 18.053 19.000 0.152 0.000 0.826 240 A HN 0.397 nan 8.150 nan 0.000 0.484 241 V N -2.075 118.044 119.914 0.342 0.000 2.992 241 V HA -0.024 4.096 4.120 -0.000 0.000 0.250 241 V C 1.988 178.219 176.094 0.228 0.000 1.090 241 V CA 1.187 63.678 62.300 0.319 0.000 1.101 241 V CB -0.487 31.476 31.823 0.233 0.000 0.743 241 V HN 0.659 nan 8.190 nan 0.000 0.468 242 F N 0.933 120.948 119.950 0.108 0.000 2.046 242 F HA -0.241 4.286 4.527 -0.000 0.000 0.297 242 F C 1.980 177.716 175.800 -0.108 0.000 1.123 242 F CA 2.084 60.030 58.000 -0.089 0.000 1.199 242 F CB -0.534 38.317 39.000 -0.248 0.000 0.972 242 F HN 0.186 nan 8.300 nan 0.000 0.474 243 F N 0.887 120.939 119.950 0.169 0.000 2.095 243 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 243 F C 2.789 178.529 175.800 -0.099 0.000 1.104 243 F CA 1.633 59.637 58.000 0.008 0.000 1.232 243 F CB -1.490 37.629 39.000 0.199 0.000 0.987 243 F HN -0.040 nan 8.300 nan 0.000 0.475 244 S N 0.218 116.019 115.700 0.168 0.000 2.377 244 S HA -0.333 4.137 4.470 -0.000 0.000 0.224 244 S C 2.363 176.991 174.600 0.047 0.000 1.042 244 S CA 1.603 59.851 58.200 0.079 0.000 1.086 244 S CB -1.123 62.129 63.200 0.087 0.000 0.995 244 S HN 0.409 nan 8.310 nan 0.000 0.428 245 A N 0.570 123.384 122.820 -0.010 0.000 2.104 245 A HA -0.164 4.155 4.320 -0.000 0.000 0.223 245 A C 2.070 179.600 177.584 -0.090 0.000 1.164 245 A CA 1.656 53.674 52.037 -0.032 0.000 0.659 245 A CB -0.623 18.300 19.000 -0.128 0.000 0.808 245 A HN 0.406 nan 8.150 nan 0.000 0.465 246 L N -0.012 121.101 121.223 -0.184 0.000 2.034 246 L HA -0.098 4.242 4.340 -0.000 0.000 0.203 246 L C 2.646 179.502 176.870 -0.024 0.000 1.074 246 L CA 2.203 56.945 54.840 -0.162 0.000 0.748 246 L CB -0.739 41.213 42.059 -0.178 0.000 0.905 246 L HN 0.659 nan 8.230 nan 0.000 0.439 247 C N -0.676 118.622 119.300 -0.003 0.000 2.460 247 C HA -0.031 4.429 4.460 -0.000 0.000 0.291 247 C C 2.104 177.157 174.990 0.105 0.000 1.493 247 C CA 0.128 59.128 59.018 -0.030 0.000 1.748 247 C CB -1.309 26.337 27.740 -0.156 0.000 1.656 247 C HN 0.571 nan 8.230 nan 0.000 0.576 248 M N -0.368 119.319 119.600 0.145 0.000 2.638 248 M HA 0.269 4.749 4.480 -0.000 0.000 0.256 248 M C 1.908 178.303 176.300 0.158 0.000 1.282 248 M CA 0.440 55.870 55.300 0.216 0.000 1.155 248 M CB -0.724 32.024 32.600 0.247 0.000 1.345 248 M HN 0.295 nan 8.290 nan 0.000 0.523 249 I N 1.872 122.505 120.570 0.105 0.000 3.001 249 I HA -0.128 4.042 4.170 -0.000 0.000 0.268 249 I C 1.919 178.070 176.117 0.058 0.000 1.267 249 I CA 0.972 62.316 61.300 0.075 0.000 1.472 249 I CB -0.514 37.495 38.000 0.016 0.000 1.089 249 I HN 0.249 nan 8.210 nan 0.000 0.468 250 I N -2.731 117.888 120.570 0.081 0.000 3.081 250 I HA 0.062 4.232 4.170 -0.000 0.000 0.274 250 I C 0.687 176.863 176.117 0.099 0.000 1.178 250 I CA 0.170 61.520 61.300 0.083 0.000 1.460 250 I CB -0.829 37.237 38.000 0.110 0.000 1.137 250 I HN -0.143 nan 8.210 nan 0.000 0.443 251 T N 3.097 117.755 114.554 0.173 0.000 2.754 251 T HA 0.407 4.757 4.350 -0.000 0.000 0.282 251 T C 1.014 175.699 174.700 -0.025 0.000 0.923 251 T CA 0.854 63.000 62.100 0.077 0.000 1.164 251 T CB 0.528 69.556 68.868 0.267 0.000 0.873 251 T HN 0.781 nan 8.240 nan 0.000 0.537 252 G N 3.056 111.816 108.800 -0.066 0.000 2.218 252 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.216 252 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.216 252 G C 0.972 175.935 174.900 0.105 0.000 0.994 252 G CA 0.656 45.806 45.100 0.085 0.000 0.637 252 G HN 0.866 nan 8.290 nan 0.000 0.505 253 T N -1.640 112.917 114.554 0.004 0.000 3.026 253 T HA 0.447 4.797 4.350 -0.000 0.000 0.245 253 T C 2.113 176.748 174.700 -0.109 0.000 1.004 253 T CA 1.610 63.712 62.100 0.003 0.000 1.069 253 T CB -0.009 68.855 68.868 -0.006 0.000 1.005 253 T HN 1.140 nan 8.240 nan 0.000 0.472 254 I N -3.918 116.512 120.570 -0.233 0.000 4.592 254 I HA 0.539 4.709 4.170 -0.000 0.000 0.329 254 I C -0.027 175.772 176.117 -0.529 0.000 1.309 254 I CA -1.263 59.851 61.300 -0.309 0.000 1.243 254 I CB 0.700 38.634 38.000 -0.110 0.000 1.241 254 I HN 0.355 nan 8.210 nan 0.000 0.434 255 W N 2.349 123.200 121.300 -0.748 0.000 2.781 255 W HA 0.404 5.064 4.660 -0.000 0.000 0.333 255 W C -1.541 174.480 176.519 -0.830 0.000 1.047 255 W CA -0.818 55.996 57.345 -0.885 0.000 1.236 255 W CB 2.165 31.064 29.460 -0.935 0.000 1.394 255 W HN 0.082 nan 8.180 nan 0.000 0.466 256 F N 0.867 120.213 119.950 -1.007 0.000 2.925 256 F HA 0.306 4.833 4.527 -0.000 0.000 0.359 256 F C 0.705 176.303 175.800 -0.337 0.000 1.038 256 F CA -0.734 56.993 58.000 -0.455 0.000 1.130 256 F CB -0.497 38.391 39.000 -0.187 0.000 1.093 256 F HN -0.047 nan 8.300 nan 0.000 0.561 257 D N 1.422 121.447 120.400 -0.624 0.000 2.425 257 D HA 0.057 4.697 4.640 -0.000 0.000 0.274 257 D C 0.151 176.515 176.300 0.106 0.000 1.242 257 D CA -0.242 53.595 54.000 -0.271 0.000 1.060 257 D CB 0.382 40.919 40.800 -0.437 0.000 1.112 257 D HN -0.012 nan 8.370 nan 0.000 0.561 258 Q N -0.100 119.849 119.800 0.248 0.000 2.269 258 Q HA -0.116 4.224 4.340 -0.000 0.000 0.300 258 Q C 0.695 177.143 176.000 0.748 0.000 1.070 258 Q CA 0.551 56.617 55.803 0.438 0.000 0.957 258 Q CB 0.456 29.378 28.738 0.306 0.000 1.131 258 Q HN 0.554 nan 8.270 nan 0.000 0.377 259 W N 2.398 124.122 121.300 0.706 0.000 2.380 259 W HA -0.186 4.474 4.660 -0.000 0.000 0.317 259 W C 2.158 178.953 176.519 0.460 0.000 1.196 259 W CA 1.061 58.734 57.345 0.547 0.000 1.307 259 W CB -0.277 29.365 29.460 0.304 0.000 1.157 259 W HN 0.573 nan 8.180 nan 0.000 0.483 260 V N 1.027 121.296 119.914 0.592 0.000 2.613 260 V HA -0.345 3.775 4.120 -0.000 0.000 0.259 260 V C 1.601 177.853 176.094 0.264 0.000 1.099 260 V CA 2.503 64.833 62.300 0.051 0.000 1.115 260 V CB -0.578 30.955 31.823 -0.484 0.000 0.686 260 V HN 0.122 nan 8.190 nan 0.000 0.481 261 D N -1.166 119.497 120.400 0.438 0.000 2.077 261 D HA -0.203 4.437 4.640 -0.000 0.000 0.197 261 D C 1.414 178.038 176.300 0.540 0.000 0.983 261 D CA 1.660 55.917 54.000 0.429 0.000 0.841 261 D CB -0.577 40.500 40.800 0.462 0.000 0.992 261 D HN 0.706 nan 8.370 nan 0.000 0.450 262 W N 1.111 122.630 121.300 0.366 0.000 2.135 262 W HA -0.333 4.327 4.660 -0.000 0.000 0.356 262 W C 1.730 178.359 176.519 0.184 0.000 1.568 262 W CA 2.577 59.901 57.345 -0.034 0.000 1.670 262 W CB -1.179 27.907 29.460 -0.623 0.000 0.999 262 W HN 0.148 nan 8.180 nan 0.000 0.471 263 W N 0.857 122.341 121.300 0.305 0.000 2.662 263 W HA -0.115 4.545 4.660 -0.000 0.000 0.249 263 W C 2.426 178.771 176.519 -0.291 0.000 1.251 263 W CA 1.516 58.827 57.345 -0.057 0.000 1.277 263 W CB -1.022 28.495 29.460 0.094 0.000 1.140 263 W HN 0.200 nan 8.180 nan 0.000 0.645 264 Q N 0.097 119.907 119.800 0.017 0.000 2.049 264 Q HA -0.204 4.136 4.340 -0.000 0.000 0.198 264 Q C 2.372 178.266 176.000 -0.177 0.000 0.971 264 Q CA 1.872 57.657 55.803 -0.029 0.000 0.833 264 Q CB -0.923 27.852 28.738 0.060 0.000 0.896 264 Q HN 0.608 nan 8.270 nan 0.000 0.434 265 W N 0.317 121.525 121.300 -0.153 0.000 2.256 265 W HA -0.306 4.354 4.660 -0.000 0.000 0.311 265 W C 1.428 177.898 176.519 -0.082 0.000 1.258 265 W CA 0.921 58.151 57.345 -0.191 0.000 1.269 265 W CB -1.303 27.921 29.460 -0.393 0.000 1.134 265 W HN 0.424 nan 8.180 nan 0.000 0.518 266 W N 1.985 122.303 121.300 -1.637 0.000 2.441 266 W HA -0.105 4.555 4.660 -0.000 0.000 0.302 266 W C 2.500 178.722 176.519 -0.495 0.000 1.191 266 W CA 2.242 58.712 57.345 -1.459 0.000 1.327 266 W CB -0.944 27.541 29.460 -1.625 0.000 1.128 266 W HN -0.161 nan 8.180 nan 0.000 0.522 267 V N 2.554 122.344 119.914 -0.207 0.000 2.667 267 V HA -0.094 4.026 4.120 -0.000 0.000 0.252 267 V C 1.525 177.541 176.094 -0.130 0.000 1.065 267 V CA 1.490 63.655 62.300 -0.225 0.000 1.083 267 V CB -0.507 31.235 31.823 -0.136 0.000 0.692 267 V HN -0.138 nan 8.190 nan 0.000 0.468 268 K N 1.291 121.630 120.400 -0.102 0.000 2.745 268 K HA 0.309 4.629 4.320 -0.000 0.000 0.223 268 K C -0.064 176.478 176.600 -0.096 0.000 1.057 268 K CA 0.022 56.275 56.287 -0.056 0.000 1.217 268 K CB -0.581 31.903 32.500 -0.027 0.000 0.993 268 K HN 0.443 nan 8.250 nan 0.000 0.478 269 L N 1.532 122.665 121.223 -0.150 0.000 2.281 269 L HA 0.117 4.457 4.340 -0.000 0.000 0.285 269 L C -1.295 175.177 176.870 -0.662 0.000 1.074 269 L CA -1.825 52.688 54.840 -0.546 0.000 0.817 269 L CB 0.960 42.348 42.059 -1.119 0.000 1.168 269 L HN -0.047 nan 8.230 nan 0.000 0.434 270 P HA -0.317 nan 4.420 nan 0.000 0.223 270 P C 1.060 178.270 177.300 -0.151 0.000 1.073 270 P CA 2.071 65.030 63.100 -0.235 0.000 1.008 270 P CB -0.164 31.500 31.700 -0.061 0.000 0.760 271 W N -0.654 120.492 121.300 -0.255 0.000 2.277 271 W HA -0.196 4.464 4.660 -0.000 0.000 0.330 271 W C 2.383 178.866 176.519 -0.060 0.000 1.263 271 W CA 1.715 58.919 57.345 -0.234 0.000 1.211 271 W CB -2.821 26.383 29.460 -0.427 0.000 1.167 271 W HN 0.264 nan 8.180 nan 0.000 0.459 272 W N 0.086 121.398 121.300 0.020 0.000 2.576 272 W HA 0.503 5.163 4.660 -0.000 0.000 0.270 272 W C 2.296 178.751 176.519 -0.107 0.000 1.255 272 W CA 0.559 57.878 57.345 -0.044 0.000 1.314 272 W CB -1.836 27.576 29.460 -0.079 0.000 1.101 272 W HN 0.029 nan 8.180 nan 0.000 0.595 273 A N 1.872 124.860 122.820 0.281 0.000 1.968 273 A HA -0.455 3.865 4.320 -0.000 0.000 0.227 273 A C 1.754 179.371 177.584 0.056 0.000 1.381 273 A CA 3.155 55.257 52.037 0.107 0.000 0.697 273 A CB -1.343 17.660 19.000 0.005 0.000 0.836 273 A HN 0.569 nan 8.150 nan 0.000 0.497 274 N N -0.845 117.893 118.700 0.063 0.000 2.333 274 N HA 0.144 4.884 4.740 -0.000 0.000 0.183 274 N C 0.261 175.797 175.510 0.043 0.000 1.030 274 N CA 0.395 53.470 53.050 0.042 0.000 0.867 274 N CB -0.191 38.320 38.487 0.039 0.000 1.027 274 N HN 0.418 nan 8.380 nan 0.000 0.435 275 I N 2.961 123.570 120.570 0.066 0.000 3.355 275 I HA -0.140 4.030 4.170 -0.000 0.000 0.359 275 I C -2.085 174.050 176.117 0.030 0.000 1.137 275 I CA -0.474 60.861 61.300 0.058 0.000 1.554 275 I CB -1.090 36.965 38.000 0.092 0.000 1.240 275 I HN 0.199 nan 8.210 nan 0.000 0.483 276 P HA 0.568 nan 4.420 nan 0.000 0.286 276 P C 0.056 177.358 177.300 0.004 0.000 1.261 276 P CA 0.212 63.317 63.100 0.009 0.000 0.821 276 P CB 2.097 33.804 31.700 0.011 0.000 1.013 277 G N 0.014 108.811 108.800 -0.005 0.000 2.462 277 G HA2 0.408 4.368 3.960 -0.000 0.000 0.685 277 G HA3 0.408 4.368 3.960 -0.000 0.000 0.685 277 G C -0.104 174.782 174.900 -0.023 0.000 1.295 277 G CA 0.213 45.307 45.100 -0.010 0.000 0.941 277 G HN 1.011 nan 8.290 nan 0.000 0.554 278 G N -1.346 107.439 108.800 -0.025 0.000 2.498 278 G HA2 0.064 4.024 3.960 -0.000 0.000 0.251 278 G HA3 0.064 4.024 3.960 -0.000 0.000 0.251 278 G C 0.693 175.570 174.900 -0.038 0.000 1.170 278 G CA 0.762 45.839 45.100 -0.039 0.000 0.944 278 G HN 1.696 nan 8.290 nan 0.000 0.567 279 I N 1.343 121.884 120.570 -0.050 0.000 4.227 279 I HA 0.228 4.398 4.170 -0.000 0.000 0.334 279 I C 0.806 176.897 176.117 -0.044 0.000 1.341 279 I CA 0.315 61.590 61.300 -0.042 0.000 1.123 279 I CB 0.117 38.092 38.000 -0.042 0.000 1.097 279 I HN 0.377 nan 8.210 nan 0.000 0.399 280 N N 1.780 120.446 118.700 -0.056 0.000 2.541 280 N HA 0.470 5.210 4.740 -0.000 0.000 0.297 280 N C 0.277 175.761 175.510 -0.043 0.000 1.503 280 N CA 0.193 53.212 53.050 -0.052 0.000 0.919 280 N CB 1.844 40.288 38.487 -0.072 0.000 1.305 280 N HN 0.289 nan 8.380 nan 0.000 0.501 281 G N 0.000 108.781 108.800 -0.031 0.000 5.446 281 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 281 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925