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 2amp_1_B DATA FIRST_RESID 1 DATA SEQUENCE SGLRKMAQPS GLVEPCIVRV SYGNNVLNGL WLGDEVICPR HVIASDTTRV DATA SEQUENCE INYENEMSSV RLHNFSVSKN NVFLGVVSAR YKGVNLVLKV NQVNPNTPEH DATA SEQUENCE KFKSIKAGES FNILACYEGC PGSVYGVNMR SQGTIKGSFI AGTCGSVGYV DATA SEQUENCE LENGILYFVY MHHLELGNGS HVGSNFEGEM YGGYEDQPSM QLEGTNVMSS DATA SEQUENCE DNVVAFLYAA LINGERWFVT NTSMSLESYN TWAKTNSFTE LSSTDAFSML DATA SEQUENCE AAKTGQSVEK LLDSIVRLNK GFGGRTILSY GSLCDEFTPT EVIRQMYGV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.617 174.600 0.028 0.000 1.055 1 S CA 0.000 58.224 58.200 0.041 0.000 1.107 1 S CB 0.000 63.229 63.200 0.048 0.000 0.593 2 G N 0.825 109.643 108.800 0.030 0.000 3.234 2 G HA2 0.680 4.639 3.960 -0.001 0.000 0.159 2 G HA3 0.680 4.639 3.960 -0.001 0.000 0.159 2 G C -1.607 173.285 174.900 -0.012 0.000 1.175 2 G CA -0.300 44.809 45.100 0.014 0.000 0.900 2 G HN 0.752 nan 8.290 nan 0.000 0.621 3 L N 0.139 121.340 121.223 -0.037 0.000 2.341 3 L HA 0.818 5.157 4.340 -0.001 0.000 0.278 3 L C -0.418 176.536 176.870 0.141 0.000 1.005 3 L CA -0.723 54.092 54.840 -0.042 0.000 0.818 3 L CB 1.607 43.491 42.059 -0.291 0.000 1.259 3 L HN 0.502 nan 8.230 nan 0.000 0.418 4 R N 3.131 123.793 120.500 0.270 0.000 2.750 4 R HA 0.448 4.787 4.340 -0.001 0.000 0.281 4 R C -1.150 175.403 176.300 0.421 0.000 0.972 4 R CA -1.167 55.141 56.100 0.345 0.000 0.912 4 R CB 1.744 32.157 30.300 0.188 0.000 1.187 4 R HN 0.432 nan 8.270 nan 0.000 0.464 5 K N 3.597 124.186 120.400 0.314 0.000 2.262 5 K HA 0.168 4.487 4.320 -0.001 0.000 0.288 5 K C -0.230 176.396 176.600 0.044 0.000 1.090 5 K CA 0.133 56.467 56.287 0.079 0.000 0.918 5 K CB 0.280 32.700 32.500 -0.132 0.000 1.139 5 K HN 0.465 nan 8.250 nan 0.000 0.462 6 M N 2.167 121.798 119.600 0.052 0.000 2.159 6 M HA 0.469 4.948 4.480 -0.001 0.000 0.293 6 M C 0.081 176.369 176.300 -0.020 0.000 1.186 6 M CA -0.725 54.594 55.300 0.031 0.000 1.073 6 M CB 1.100 33.731 32.600 0.052 0.000 1.419 6 M HN 0.564 nan 8.290 nan 0.000 0.490 7 A N 0.337 123.150 122.820 -0.011 0.000 2.498 7 A HA 0.581 4.901 4.320 -0.001 0.000 0.298 7 A C -1.143 176.430 177.584 -0.019 0.000 1.075 7 A CA -0.799 51.209 52.037 -0.049 0.000 0.714 7 A CB 1.482 20.456 19.000 -0.042 0.000 1.299 7 A HN 0.802 nan 8.150 nan 0.000 0.407 8 Q N 0.629 120.399 119.800 -0.050 0.000 2.256 8 Q HA 0.414 4.754 4.340 -0.001 0.000 0.232 8 Q C -2.275 173.787 176.000 0.102 0.000 0.965 8 Q CA -1.528 54.282 55.803 0.011 0.000 0.908 8 Q CB 0.658 29.382 28.738 -0.024 0.000 1.209 8 Q HN 0.484 nan 8.270 nan 0.000 0.489 9 P HA -0.023 nan 4.420 nan 0.000 0.272 9 P C -0.350 177.077 177.300 0.211 0.000 1.230 9 P CA 0.080 63.267 63.100 0.145 0.000 0.788 9 P CB 0.879 32.631 31.700 0.087 0.000 0.949 10 S N -0.272 115.493 115.700 0.108 0.000 2.589 10 S HA 0.103 4.573 4.470 -0.001 0.000 0.235 10 S C 1.961 176.516 174.600 -0.075 0.000 1.051 10 S CA 0.540 58.740 58.200 0.001 0.000 0.978 10 S CB -0.883 62.352 63.200 0.058 0.000 0.929 10 S HN 0.436 nan 8.310 nan 0.000 0.523 11 G N 2.624 111.409 108.800 -0.024 0.000 2.475 11 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.220 11 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.220 11 G C 1.284 176.154 174.900 -0.051 0.000 1.125 11 G CA 1.083 46.167 45.100 -0.026 0.000 0.755 11 G HN 0.528 nan 8.290 nan 0.000 0.565 12 L N 0.031 121.209 121.223 -0.075 0.000 2.362 12 L HA -0.007 4.332 4.340 -0.001 0.000 0.219 12 L C 2.594 179.401 176.870 -0.105 0.000 1.134 12 L CA 0.143 54.932 54.840 -0.085 0.000 0.807 12 L CB -0.015 41.991 42.059 -0.088 0.000 0.927 12 L HN 0.147 nan 8.230 nan 0.000 0.447 13 V N -1.224 118.586 119.914 -0.172 0.000 2.672 13 V HA -0.080 4.039 4.120 -0.001 0.000 0.242 13 V C 2.087 178.152 176.094 -0.049 0.000 1.059 13 V CA 0.677 62.899 62.300 -0.131 0.000 1.081 13 V CB -0.059 31.549 31.823 -0.358 0.000 0.752 13 V HN 0.305 nan 8.190 nan 0.000 0.472 14 E N 0.627 120.796 120.200 -0.052 0.000 2.169 14 E HA -0.253 4.097 4.350 -0.001 0.000 0.202 14 E C -0.545 176.070 176.600 0.025 0.000 1.016 14 E CA 2.154 58.553 56.400 -0.002 0.000 0.817 14 E CB -0.945 28.755 29.700 0.000 0.000 0.736 14 E HN 0.559 nan 8.360 nan 0.000 0.462 15 P HA -0.064 nan 4.420 nan 0.000 0.220 15 P C 0.630 177.987 177.300 0.094 0.000 1.152 15 P CA 0.940 64.066 63.100 0.044 0.000 0.812 15 P CB 0.135 31.834 31.700 -0.001 0.000 0.792 16 C N -1.198 118.125 119.300 0.038 0.000 2.511 16 C HA 0.168 4.628 4.460 -0.001 0.000 0.277 16 C C 1.202 176.278 174.990 0.142 0.000 1.451 16 C CA -0.556 58.495 59.018 0.055 0.000 1.735 16 C CB -1.983 25.698 27.740 -0.098 0.000 1.704 16 C HN 0.115 nan 8.230 nan 0.000 0.571 17 I N 1.764 122.404 120.570 0.118 0.000 2.385 17 I HA 0.489 4.659 4.170 -0.001 0.000 0.294 17 I C 0.190 176.350 176.117 0.072 0.000 0.988 17 I CA -0.054 61.300 61.300 0.090 0.000 1.265 17 I CB 1.056 39.099 38.000 0.072 0.000 1.388 17 I HN 0.085 nan 8.210 nan 0.000 0.480 18 V N 3.080 123.006 119.914 0.021 0.000 3.156 18 V HA 0.611 4.730 4.120 -0.001 0.000 0.310 18 V C -0.514 175.545 176.094 -0.057 0.000 1.234 18 V CA -1.181 61.087 62.300 -0.054 0.000 1.065 18 V CB 1.940 33.664 31.823 -0.165 0.000 1.088 18 V HN 0.825 nan 8.190 nan 0.000 0.451 19 R N 1.005 121.456 120.500 -0.082 0.000 2.332 19 R HA 0.660 4.999 4.340 -0.001 0.000 0.306 19 R C -1.487 174.790 176.300 -0.040 0.000 1.117 19 R CA -0.347 55.722 56.100 -0.053 0.000 1.108 19 R CB 0.942 31.215 30.300 -0.045 0.000 1.126 19 R HN 0.731 nan 8.270 nan 0.000 0.548 20 V N 3.741 123.626 119.914 -0.049 0.000 2.432 20 V HA 0.280 4.400 4.120 -0.001 0.000 0.271 20 V C 0.410 176.525 176.094 0.035 0.000 1.046 20 V CA -0.309 61.965 62.300 -0.043 0.000 0.945 20 V CB 0.971 32.723 31.823 -0.119 0.000 0.992 20 V HN 0.842 nan 8.190 nan 0.000 0.471 21 S N 4.257 120.027 115.700 0.117 0.000 2.715 21 S HA 0.844 5.314 4.470 -0.001 0.000 0.307 21 S C -1.205 173.611 174.600 0.360 0.000 1.119 21 S CA -0.610 57.698 58.200 0.179 0.000 0.937 21 S CB 2.233 65.517 63.200 0.142 0.000 1.150 21 S HN 0.890 nan 8.310 nan 0.000 0.521 22 Y N 0.372 120.758 120.300 0.143 0.000 2.269 22 Y HA 0.470 5.019 4.550 -0.001 0.000 0.316 22 Y C 0.246 176.176 175.900 0.050 0.000 1.183 22 Y CA 0.518 58.704 58.100 0.143 0.000 1.534 22 Y CB 0.258 38.877 38.460 0.266 0.000 1.244 22 Y HN 1.603 nan 8.280 nan 0.000 0.425 23 G N 3.831 112.490 108.800 -0.236 0.000 2.669 23 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.250 23 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.250 23 G C 0.284 175.142 174.900 -0.070 0.000 1.247 23 G CA 0.378 45.344 45.100 -0.223 0.000 0.958 23 G HN 0.518 nan 8.290 nan 0.000 0.559 24 N N 2.271 120.950 118.700 -0.035 0.000 2.235 24 N HA 0.208 4.947 4.740 -0.001 0.000 0.209 24 N C -0.173 175.356 175.510 0.031 0.000 1.122 24 N CA 0.103 53.152 53.050 -0.000 0.000 0.845 24 N CB 0.140 38.624 38.487 -0.004 0.000 1.004 24 N HN 0.389 nan 8.380 nan 0.000 0.499 25 N N 0.189 118.926 118.700 0.062 0.000 2.439 25 N HA 0.227 4.966 4.740 -0.001 0.000 0.249 25 N C -0.940 174.623 175.510 0.088 0.000 1.003 25 N CA -0.166 52.941 53.050 0.096 0.000 0.942 25 N CB 1.596 40.182 38.487 0.165 0.000 1.115 25 N HN -0.210 nan 8.380 nan 0.000 0.505 26 V N 3.604 123.541 119.914 0.038 0.000 2.417 26 V HA 0.622 4.742 4.120 -0.001 0.000 0.291 26 V C -0.027 176.044 176.094 -0.037 0.000 1.024 26 V CA -0.742 61.558 62.300 0.000 0.000 0.861 26 V CB 0.739 32.536 31.823 -0.044 0.000 0.985 26 V HN 0.507 nan 8.190 nan 0.000 0.436 27 L N 2.963 124.167 121.223 -0.032 0.000 2.630 27 L HA 0.779 5.119 4.340 -0.001 0.000 0.249 27 L C -0.926 175.914 176.870 -0.050 0.000 1.130 27 L CA -0.821 53.989 54.840 -0.049 0.000 0.987 27 L CB 1.569 43.613 42.059 -0.024 0.000 1.575 27 L HN 0.355 nan 8.230 nan 0.000 0.386 28 N N -0.119 118.558 118.700 -0.040 0.000 2.372 28 N HA 0.693 5.433 4.740 -0.001 0.000 0.291 28 N C -0.758 174.732 175.510 -0.034 0.000 1.024 28 N CA -0.043 52.995 53.050 -0.020 0.000 0.873 28 N CB 2.071 40.573 38.487 0.026 0.000 1.206 28 N HN 1.038 nan 8.380 nan 0.000 0.486 29 G N 0.580 109.360 108.800 -0.034 0.000 2.482 29 G HA2 0.491 4.451 3.960 -0.001 0.000 0.317 29 G HA3 0.491 4.451 3.960 -0.001 0.000 0.317 29 G C -0.870 174.035 174.900 0.008 0.000 1.241 29 G CA -0.449 44.629 45.100 -0.038 0.000 0.967 29 G HN 0.387 nan 8.290 nan 0.000 0.482 30 L N 1.244 122.480 121.223 0.021 0.000 2.350 30 L HA 0.748 5.087 4.340 -0.001 0.000 0.275 30 L C -1.171 175.727 176.870 0.046 0.000 1.099 30 L CA -1.136 53.700 54.840 -0.007 0.000 0.808 30 L CB 1.096 43.099 42.059 -0.094 0.000 1.149 30 L HN 0.543 nan 8.230 nan 0.000 0.442 31 W N 7.657 128.843 121.300 -0.190 0.000 2.466 31 W HA 0.559 5.218 4.660 -0.001 0.000 0.303 31 W C -2.049 174.350 176.519 -0.199 0.000 0.999 31 W CA -1.116 56.132 57.345 -0.162 0.000 1.437 31 W CB 0.620 30.016 29.460 -0.107 0.000 1.274 31 W HN 0.352 nan 8.180 nan 0.000 0.417 32 L N 6.158 127.253 121.223 -0.214 0.000 2.346 32 L HA 0.748 5.088 4.340 -0.001 0.000 0.276 32 L C 1.219 177.931 176.870 -0.264 0.000 1.006 32 L CA -0.452 54.170 54.840 -0.364 0.000 0.817 32 L CB 1.518 43.330 42.059 -0.412 0.000 1.272 32 L HN 0.659 nan 8.230 nan 0.000 0.421 33 G N 2.447 111.067 108.800 -0.300 0.000 2.581 33 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.289 33 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.289 33 G C 0.387 175.225 174.900 -0.103 0.000 1.303 33 G CA 0.413 45.408 45.100 -0.174 0.000 0.931 33 G HN 0.969 nan 8.290 nan 0.000 0.555 34 D N 0.928 121.343 120.400 0.024 0.000 2.332 34 D HA 0.120 4.760 4.640 -0.001 0.000 0.244 34 D C 0.643 177.044 176.300 0.168 0.000 1.136 34 D CA 0.866 54.950 54.000 0.141 0.000 0.884 34 D CB 0.025 40.881 40.800 0.094 0.000 0.906 34 D HN 0.663 nan 8.370 nan 0.000 0.520 35 E N -0.761 119.527 120.200 0.147 0.000 2.221 35 E HA 0.561 4.911 4.350 -0.001 0.000 0.268 35 E C -1.153 175.573 176.600 0.209 0.000 0.933 35 E CA -1.065 55.409 56.400 0.123 0.000 0.809 35 E CB 2.686 32.416 29.700 0.050 0.000 1.190 35 E HN -0.145 nan 8.360 nan 0.000 0.406 36 V N 3.714 123.688 119.914 0.099 0.000 2.509 36 V HA 0.318 4.438 4.120 -0.001 0.000 0.289 36 V C -0.492 175.591 176.094 -0.018 0.000 1.026 36 V CA -0.509 61.825 62.300 0.057 0.000 0.872 36 V CB 0.828 32.614 31.823 -0.061 0.000 1.017 36 V HN 0.575 nan 8.190 nan 0.000 0.436 37 I N 4.574 125.147 120.570 0.005 0.000 2.577 37 I HA 0.763 4.932 4.170 -0.001 0.000 0.300 37 I C 0.223 176.336 176.117 -0.006 0.000 0.990 37 I CA -0.239 61.074 61.300 0.022 0.000 1.283 37 I CB 1.535 39.612 38.000 0.129 0.000 1.411 37 I HN 0.872 nan 8.210 nan 0.000 0.515 38 C N 3.316 122.586 119.300 -0.051 0.000 3.253 38 C HA 0.436 4.896 4.460 -0.001 0.000 0.342 38 C C -3.068 171.799 174.990 -0.206 0.000 1.306 38 C CA -1.717 57.224 59.018 -0.128 0.000 1.207 38 C CB 1.204 28.858 27.740 -0.143 0.000 1.479 38 C HN 0.422 nan 8.230 nan 0.000 0.469 39 P HA 0.177 nan 4.420 nan 0.000 0.264 39 P C 0.848 177.969 177.300 -0.299 0.000 1.183 39 P CA 0.228 63.028 63.100 -0.500 0.000 0.763 39 P CB 0.496 31.669 31.700 -0.877 0.000 0.807 40 R N 4.769 125.196 120.500 -0.121 0.000 2.075 40 R HA -0.165 4.175 4.340 -0.001 0.000 0.232 40 R C 1.836 178.195 176.300 0.099 0.000 1.126 40 R CA 1.471 57.559 56.100 -0.021 0.000 0.963 40 R CB -1.380 28.841 30.300 -0.131 0.000 0.858 40 R HN 0.630 nan 8.270 nan 0.000 0.435 41 H N 0.770 119.988 119.070 0.247 0.000 2.554 41 H HA -0.065 4.490 4.556 -0.001 0.000 0.292 41 H C 1.694 177.096 175.328 0.124 0.000 1.066 41 H CA 0.899 57.068 56.048 0.202 0.000 1.206 41 H CB -0.215 29.652 29.762 0.175 0.000 1.351 41 H HN 0.220 nan 8.280 nan 0.000 0.598 42 V N 1.365 121.358 119.914 0.131 0.000 2.515 42 V HA -0.198 3.922 4.120 -0.001 0.000 0.250 42 V C 2.352 178.627 176.094 0.302 0.000 1.058 42 V CA 1.361 63.784 62.300 0.206 0.000 1.064 42 V CB -0.465 31.422 31.823 0.107 0.000 0.675 42 V HN 0.444 nan 8.190 nan 0.000 0.461 43 I N 1.213 121.926 120.570 0.238 0.000 2.202 43 I HA -0.034 4.135 4.170 -0.001 0.000 0.242 43 I C 1.615 177.900 176.117 0.280 0.000 1.091 43 I CA 0.780 62.223 61.300 0.238 0.000 1.368 43 I CB -0.698 37.359 38.000 0.095 0.000 1.058 43 I HN 0.353 nan 8.210 nan 0.000 0.410 44 A N 1.375 124.279 122.820 0.141 0.000 2.583 44 A HA -0.044 4.276 4.320 -0.001 0.000 0.249 44 A C 1.623 179.237 177.584 0.050 0.000 1.035 44 A CA 0.807 52.856 52.037 0.020 0.000 0.777 44 A CB 0.026 18.972 19.000 -0.090 0.000 0.942 44 A HN 0.512 nan 8.150 nan 0.000 0.516 45 S N 1.201 116.910 115.700 0.014 0.000 2.419 45 S HA -0.060 4.410 4.470 -0.001 0.000 0.233 45 S C 0.465 175.058 174.600 -0.013 0.000 1.016 45 S CA 1.264 59.462 58.200 -0.002 0.000 0.974 45 S CB -0.077 63.111 63.200 -0.019 0.000 0.786 45 S HN 0.833 nan 8.310 nan 0.000 0.492 46 D N 0.745 121.130 120.400 -0.025 0.000 2.375 46 D HA 0.270 4.909 4.640 -0.001 0.000 0.241 46 D C 0.709 176.984 176.300 -0.042 0.000 1.361 46 D CA -0.098 53.886 54.000 -0.027 0.000 0.995 46 D CB 1.465 42.249 40.800 -0.028 0.000 1.312 46 D HN 0.098 nan 8.370 nan 0.000 0.576 47 T N -0.873 113.657 114.554 -0.040 0.000 3.055 47 T HA -0.073 4.276 4.350 -0.001 0.000 0.265 47 T C 1.427 176.090 174.700 -0.062 0.000 1.111 47 T CA 1.095 63.152 62.100 -0.071 0.000 1.118 47 T CB -0.327 68.474 68.868 -0.111 0.000 0.909 47 T HN 0.345 nan 8.240 nan 0.000 0.501 48 T N -0.546 113.985 114.554 -0.039 0.000 3.380 48 T HA 0.427 4.776 4.350 -0.001 0.000 0.250 48 T C 0.279 174.967 174.700 -0.020 0.000 1.082 48 T CA -0.681 61.404 62.100 -0.026 0.000 0.968 48 T CB -0.408 68.451 68.868 -0.015 0.000 1.027 48 T HN 0.356 nan 8.240 nan 0.000 0.575 49 R N 0.017 120.501 120.500 -0.027 0.000 2.633 49 R HA 0.426 4.766 4.340 -0.001 0.000 0.255 49 R C -1.125 175.160 176.300 -0.025 0.000 1.106 49 R CA -0.826 55.262 56.100 -0.020 0.000 0.959 49 R CB 1.814 32.102 30.300 -0.019 0.000 1.259 49 R HN 0.122 nan 8.270 nan 0.000 0.453 50 V N 3.816 123.723 119.914 -0.011 0.000 2.901 50 V HA -0.170 3.950 4.120 -0.001 0.000 0.290 50 V C 0.615 176.693 176.094 -0.027 0.000 1.326 50 V CA 1.043 63.342 62.300 -0.003 0.000 1.395 50 V CB -0.553 31.274 31.823 0.007 0.000 0.849 50 V HN 0.528 nan 8.190 nan 0.000 0.504 51 I N 4.048 124.598 120.570 -0.033 0.000 2.392 51 I HA 0.356 4.526 4.170 -0.001 0.000 0.295 51 I C 0.360 176.421 176.117 -0.092 0.000 0.985 51 I CA -0.309 60.902 61.300 -0.147 0.000 1.221 51 I CB 1.482 39.251 38.000 -0.385 0.000 1.366 51 I HN 0.675 nan 8.210 nan 0.000 0.467 52 N N 6.196 124.820 118.700 -0.125 0.000 2.621 52 N HA 0.199 4.938 4.740 -0.001 0.000 0.237 52 N C -0.242 175.246 175.510 -0.036 0.000 0.997 52 N CA -0.183 52.860 53.050 -0.011 0.000 0.918 52 N CB 0.520 39.010 38.487 0.003 0.000 1.122 52 N HN 0.379 nan 8.380 nan 0.000 0.510 53 Y N 2.065 122.407 120.300 0.071 0.000 2.871 53 Y HA -0.069 4.481 4.550 -0.001 0.000 0.191 53 Y C 2.164 178.167 175.900 0.172 0.000 0.815 53 Y CA 0.946 59.129 58.100 0.137 0.000 0.820 53 Y CB -0.536 37.977 38.460 0.090 0.000 1.018 53 Y HN 0.476 nan 8.280 nan 0.000 0.598 54 E N 0.225 120.689 120.200 0.440 0.000 3.019 54 E HA -0.509 3.840 4.350 -0.001 0.000 0.199 54 E C 1.752 178.425 176.600 0.121 0.000 0.940 54 E CA 2.569 59.110 56.400 0.234 0.000 1.749 54 E CB -1.210 28.585 29.700 0.158 0.000 1.685 54 E HN 0.680 nan 8.360 nan 0.000 0.404 55 N N -0.058 118.698 118.700 0.093 0.000 2.073 55 N HA -0.237 4.503 4.740 -0.001 0.000 0.199 55 N C 1.740 177.271 175.510 0.036 0.000 1.023 55 N CA 1.810 54.887 53.050 0.045 0.000 0.880 55 N CB -0.252 38.253 38.487 0.030 0.000 1.052 55 N HN 0.323 nan 8.380 nan 0.000 0.449 56 E N 0.513 120.746 120.200 0.055 0.000 2.110 56 E HA -0.181 4.169 4.350 -0.001 0.000 0.193 56 E C 1.844 178.473 176.600 0.048 0.000 0.988 56 E CA 0.810 57.241 56.400 0.052 0.000 0.804 56 E CB -0.217 29.509 29.700 0.043 0.000 0.745 56 E HN 0.378 nan 8.360 nan 0.000 0.458 57 M N 0.714 120.342 119.600 0.046 0.000 2.557 57 M HA 0.001 4.480 4.480 -0.001 0.000 0.259 57 M C 1.675 177.905 176.300 -0.117 0.000 1.086 57 M CA 0.924 56.152 55.300 -0.119 0.000 1.096 57 M CB 0.036 32.363 32.600 -0.456 0.000 1.424 57 M HN -0.203 nan 8.290 nan 0.000 0.488 58 S N -0.655 115.011 115.700 -0.056 0.000 2.489 58 S HA 0.056 4.525 4.470 -0.001 0.000 0.228 58 S C 1.030 175.605 174.600 -0.042 0.000 0.995 58 S CA 0.813 58.983 58.200 -0.049 0.000 0.934 58 S CB -0.216 62.969 63.200 -0.025 0.000 0.771 58 S HN 0.690 nan 8.310 nan 0.000 0.522 59 S N 0.544 116.224 115.700 -0.033 0.000 2.474 59 S HA 0.365 4.835 4.470 -0.001 0.000 0.224 59 S C -0.578 174.006 174.600 -0.027 0.000 1.209 59 S CA -0.617 57.564 58.200 -0.032 0.000 1.212 59 S CB 0.614 63.800 63.200 -0.024 0.000 1.137 59 S HN 0.093 nan 8.310 nan 0.000 0.446 60 V N 2.195 122.076 119.914 -0.054 0.000 2.259 60 V HA 0.514 4.633 4.120 -0.001 0.000 0.267 60 V C 0.039 176.040 176.094 -0.155 0.000 1.051 60 V CA -0.736 61.527 62.300 -0.061 0.000 0.830 60 V CB 0.161 31.850 31.823 -0.222 0.000 1.080 60 V HN 0.633 nan 8.190 nan 0.000 0.467 61 R N 5.201 125.608 120.500 -0.155 0.000 2.630 61 R HA 0.177 4.516 4.340 -0.001 0.000 0.286 61 R C 1.444 177.563 176.300 -0.301 0.000 1.391 61 R CA -0.007 55.950 56.100 -0.240 0.000 1.027 61 R CB 0.022 30.073 30.300 -0.415 0.000 1.099 61 R HN 0.833 nan 8.270 nan 0.000 0.525 62 L N 1.983 123.091 121.223 -0.193 0.000 2.198 62 L HA -0.385 3.955 4.340 -0.001 0.000 0.218 62 L C 2.562 179.441 176.870 0.016 0.000 1.084 62 L CA 1.827 56.609 54.840 -0.096 0.000 0.779 62 L CB -0.543 41.548 42.059 0.055 0.000 0.890 62 L HN 0.795 nan 8.230 nan 0.000 0.439 63 H N -1.263 117.814 119.070 0.012 0.000 2.489 63 H HA -0.113 4.443 4.556 -0.001 0.000 0.293 63 H C 1.536 176.877 175.328 0.021 0.000 1.066 63 H CA 1.161 57.221 56.048 0.019 0.000 1.305 63 H CB -0.245 29.511 29.762 -0.010 0.000 1.386 63 H HN 0.503 nan 8.280 nan 0.000 0.551 64 N N 0.672 119.174 118.700 -0.330 0.000 2.354 64 N HA -0.048 4.692 4.740 -0.001 0.000 0.179 64 N C 0.420 175.989 175.510 0.098 0.000 1.021 64 N CA 0.051 52.986 53.050 -0.190 0.000 0.887 64 N CB -0.103 38.141 38.487 -0.406 0.000 0.974 64 N HN 0.206 nan 8.380 nan 0.000 0.437 65 F N 0.960 121.012 119.950 0.171 0.000 2.668 65 F HA -0.121 4.406 4.527 -0.001 0.000 0.338 65 F C 1.230 177.079 175.800 0.082 0.000 1.194 65 F CA 0.180 58.295 58.000 0.192 0.000 1.385 65 F CB 0.443 39.487 39.000 0.072 0.000 1.088 65 F HN -0.146 nan 8.300 nan 0.000 0.624 66 S N 2.289 118.177 115.700 0.313 0.000 2.511 66 S HA 0.479 4.949 4.470 -0.001 0.000 0.233 66 S C -1.280 173.439 174.600 0.198 0.000 1.104 66 S CA -0.698 57.618 58.200 0.193 0.000 1.129 66 S CB 0.363 63.670 63.200 0.179 0.000 1.159 66 S HN 0.334 nan 8.310 nan 0.000 0.451 67 V N 4.076 124.090 119.914 0.167 0.000 2.547 67 V HA 0.939 5.058 4.120 -0.001 0.000 0.299 67 V C -0.031 176.118 176.094 0.091 0.000 1.040 67 V CA -0.437 61.884 62.300 0.036 0.000 0.913 67 V CB 1.698 33.438 31.823 -0.137 0.000 0.992 67 V HN 0.999 nan 8.190 nan 0.000 0.449 68 S N 2.944 118.563 115.700 -0.134 0.000 2.548 68 S HA 0.546 5.016 4.470 -0.001 0.000 0.278 68 S C -1.405 173.024 174.600 -0.285 0.000 1.150 68 S CA -0.953 57.056 58.200 -0.319 0.000 0.907 68 S CB 2.059 64.828 63.200 -0.719 0.000 1.108 68 S HN 0.517 nan 8.310 nan 0.000 0.459 69 K N 2.724 122.958 120.400 -0.277 0.000 2.389 69 K HA 0.427 4.746 4.320 -0.001 0.000 0.261 69 K C 0.025 176.543 176.600 -0.137 0.000 1.014 69 K CA 0.053 56.244 56.287 -0.159 0.000 0.920 69 K CB -0.252 32.188 32.500 -0.099 0.000 1.149 69 K HN 0.904 nan 8.250 nan 0.000 0.444 70 N N 2.026 120.656 118.700 -0.116 0.000 2.126 70 N HA -0.311 4.428 4.740 -0.001 0.000 0.153 70 N C -0.142 175.250 175.510 -0.195 0.000 0.867 70 N CA 0.472 53.460 53.050 -0.103 0.000 0.900 70 N CB -0.749 37.703 38.487 -0.057 0.000 0.957 70 N HN 0.611 nan 8.380 nan 0.000 0.636 71 N N 0.502 119.098 118.700 -0.173 0.000 2.802 71 N HA 0.348 5.087 4.740 -0.001 0.000 0.288 71 N C -1.366 173.980 175.510 -0.273 0.000 1.268 71 N CA 0.091 52.983 53.050 -0.263 0.000 1.035 71 N CB 0.089 38.490 38.487 -0.144 0.000 1.353 71 N HN 0.297 nan 8.380 nan 0.000 0.522 72 V N 2.113 121.847 119.914 -0.300 0.000 2.376 72 V HA 0.396 4.516 4.120 -0.001 0.000 0.287 72 V C -0.414 175.522 176.094 -0.263 0.000 1.015 72 V CA -0.721 61.468 62.300 -0.186 0.000 0.834 72 V CB 0.362 32.135 31.823 -0.084 0.000 1.001 72 V HN 0.112 nan 8.190 nan 0.000 0.428 73 F N 5.553 125.471 119.950 -0.052 0.000 2.373 73 F HA 0.624 5.151 4.527 -0.001 0.000 0.302 73 F C 0.406 176.144 175.800 -0.104 0.000 1.247 73 F CA -0.285 57.670 58.000 -0.075 0.000 1.169 73 F CB 0.737 39.714 39.000 -0.038 0.000 1.309 73 F HN 0.184 nan 8.300 nan 0.000 0.537 74 L N -0.113 121.219 121.223 0.183 0.000 2.466 74 L HA 0.598 4.937 4.340 -0.001 0.000 0.258 74 L C -0.280 176.610 176.870 0.034 0.000 0.973 74 L CA -1.063 53.787 54.840 0.016 0.000 0.826 74 L CB 1.988 43.945 42.059 -0.170 0.000 1.372 74 L HN 0.639 nan 8.230 nan 0.000 0.409 75 G N 0.792 109.605 108.800 0.021 0.000 2.371 75 G HA2 0.595 4.555 3.960 -0.001 0.000 0.326 75 G HA3 0.595 4.555 3.960 -0.001 0.000 0.326 75 G C -0.635 174.283 174.900 0.030 0.000 1.127 75 G CA -0.427 44.691 45.100 0.031 0.000 0.885 75 G HN 0.258 nan 8.290 nan 0.000 0.477 76 V N 2.407 122.356 119.914 0.058 0.000 2.509 76 V HA 0.392 4.512 4.120 -0.001 0.000 0.284 76 V C 1.220 177.360 176.094 0.076 0.000 1.047 76 V CA -0.218 62.123 62.300 0.068 0.000 0.952 76 V CB 0.956 32.871 31.823 0.153 0.000 0.988 76 V HN 0.790 nan 8.190 nan 0.000 0.469 77 V N 2.090 122.039 119.914 0.059 0.000 3.149 77 V HA 0.350 4.470 4.120 -0.001 0.000 0.217 77 V C 0.939 177.067 176.094 0.058 0.000 1.152 77 V CA 1.109 63.441 62.300 0.054 0.000 1.286 77 V CB 0.707 32.555 31.823 0.042 0.000 1.179 77 V HN 0.890 nan 8.190 nan 0.000 0.509 78 S N 0.398 116.126 115.700 0.046 0.000 2.677 78 S HA 0.895 5.365 4.470 -0.001 0.000 0.290 78 S C -0.160 174.471 174.600 0.051 0.000 1.124 78 S CA -0.212 58.013 58.200 0.042 0.000 1.017 78 S CB 1.387 64.602 63.200 0.024 0.000 1.215 78 S HN 2.250 nan 8.310 nan 0.000 0.524 79 A N 0.864 123.708 122.820 0.040 0.000 2.549 79 A HA 0.599 4.919 4.320 -0.001 0.000 0.306 79 A C -0.768 176.829 177.584 0.021 0.000 1.053 79 A CA -0.928 51.137 52.037 0.048 0.000 0.892 79 A CB 0.714 19.794 19.000 0.134 0.000 1.329 79 A HN 1.077 nan 8.150 nan 0.000 0.388 80 R N 2.983 123.505 120.500 0.036 0.000 2.532 80 R HA 0.561 4.900 4.340 -0.001 0.000 0.297 80 R C -1.416 174.968 176.300 0.140 0.000 0.984 80 R CA -0.600 55.525 56.100 0.041 0.000 0.884 80 R CB 1.136 31.450 30.300 0.023 0.000 1.182 80 R HN 0.651 nan 8.270 nan 0.000 0.442 81 Y N 2.494 122.787 120.300 -0.012 0.000 2.717 81 Y HA -0.059 4.491 4.550 -0.001 0.000 0.330 81 Y C 0.438 176.311 175.900 -0.045 0.000 1.217 81 Y CA 0.124 58.208 58.100 -0.028 0.000 1.506 81 Y CB 0.931 39.374 38.460 -0.027 0.000 1.268 81 Y HN 0.537 nan 8.280 nan 0.000 0.561 82 K N 3.768 124.202 120.400 0.057 0.000 2.705 82 K HA 0.410 4.729 4.320 -0.001 0.000 0.238 82 K C 0.125 176.671 176.600 -0.089 0.000 0.996 82 K CA 0.192 56.470 56.287 -0.014 0.000 1.007 82 K CB 0.606 33.094 32.500 -0.020 0.000 1.206 82 K HN 0.880 nan 8.250 nan 0.000 0.488 83 G N 1.239 109.967 108.800 -0.120 0.000 2.566 83 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.280 83 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.280 83 G C 0.593 175.327 174.900 -0.277 0.000 1.225 83 G CA 0.139 45.127 45.100 -0.186 0.000 0.966 83 G HN 0.888 nan 8.290 nan 0.000 0.560 84 V N -0.867 118.863 119.914 -0.305 0.000 3.573 84 V HA 0.216 4.336 4.120 -0.001 0.000 0.270 84 V C 0.860 176.842 176.094 -0.186 0.000 1.221 84 V CA 1.260 63.337 62.300 -0.372 0.000 1.163 84 V CB -0.749 30.765 31.823 -0.515 0.000 0.847 84 V HN 0.532 nan 8.190 nan 0.000 0.468 85 N N 1.594 120.217 118.700 -0.130 0.000 2.509 85 N HA 0.578 5.318 4.740 -0.001 0.000 0.287 85 N C -0.893 174.586 175.510 -0.051 0.000 1.121 85 N CA -0.412 52.605 53.050 -0.055 0.000 0.977 85 N CB 2.435 40.899 38.487 -0.037 0.000 1.167 85 N HN 0.289 nan 8.380 nan 0.000 0.476 86 L N 1.469 122.676 121.223 -0.027 0.000 2.317 86 L HA 0.545 4.884 4.340 -0.001 0.000 0.281 86 L C -1.032 175.837 176.870 -0.001 0.000 1.024 86 L CA -0.649 54.209 54.840 0.031 0.000 0.810 86 L CB 1.443 43.522 42.059 0.033 0.000 1.240 86 L HN 0.226 nan 8.230 nan 0.000 0.427 87 V N 5.832 125.758 119.914 0.020 0.000 2.581 87 V HA 0.555 4.675 4.120 -0.001 0.000 0.303 87 V C -0.219 175.853 176.094 -0.036 0.000 1.041 87 V CA -0.635 61.660 62.300 -0.008 0.000 0.907 87 V CB 1.604 33.432 31.823 0.008 0.000 0.994 87 V HN 0.650 nan 8.190 nan 0.000 0.442 88 L N 4.089 125.274 121.223 -0.063 0.000 2.441 88 L HA 0.513 4.852 4.340 -0.001 0.000 0.270 88 L C -0.321 176.532 176.870 -0.029 0.000 0.973 88 L CA -0.732 54.055 54.840 -0.089 0.000 0.842 88 L CB 2.048 43.967 42.059 -0.233 0.000 1.239 88 L HN 0.471 nan 8.230 nan 0.000 0.406 89 K N 3.540 123.941 120.400 0.001 0.000 2.316 89 K HA 0.405 4.725 4.320 -0.001 0.000 0.289 89 K C -0.412 176.207 176.600 0.031 0.000 1.070 89 K CA -0.218 56.087 56.287 0.030 0.000 0.928 89 K CB 1.642 34.161 32.500 0.032 0.000 1.039 89 K HN 0.335 nan 8.250 nan 0.000 0.480 90 V N 0.860 120.808 119.914 0.057 0.000 2.966 90 V HA 0.280 4.400 4.120 -0.001 0.000 0.317 90 V C 1.044 177.185 176.094 0.079 0.000 1.070 90 V CA -1.057 61.270 62.300 0.046 0.000 1.008 90 V CB 1.286 33.119 31.823 0.017 0.000 1.070 90 V HN 0.775 nan 8.190 nan 0.000 0.457 91 N N 0.642 119.379 118.700 0.062 0.000 2.466 91 N HA 0.157 4.897 4.740 -0.001 0.000 0.251 91 N C -0.029 175.538 175.510 0.096 0.000 1.164 91 N CA -0.273 52.819 53.050 0.070 0.000 0.888 91 N CB 0.339 38.856 38.487 0.051 0.000 1.177 91 N HN 0.821 nan 8.380 nan 0.000 0.498 92 Q N 1.284 121.177 119.800 0.155 0.000 3.428 92 Q HA 0.059 4.398 4.340 -0.001 0.000 0.186 92 Q C -1.287 174.931 176.000 0.363 0.000 0.793 92 Q CA -0.332 55.599 55.803 0.214 0.000 0.903 92 Q CB 1.330 30.186 28.738 0.197 0.000 1.510 92 Q HN 0.128 nan 8.270 nan 0.000 0.471 93 V N 2.460 122.495 119.914 0.203 0.000 2.872 93 V HA -0.147 3.972 4.120 -0.001 0.000 0.302 93 V C 0.680 176.753 176.094 -0.034 0.000 1.166 93 V CA 0.799 63.151 62.300 0.087 0.000 1.298 93 V CB 0.170 31.994 31.823 0.001 0.000 0.894 93 V HN 0.656 nan 8.190 nan 0.000 0.509 94 N N 6.951 125.312 118.700 -0.565 0.000 2.401 94 N HA 0.208 4.947 4.740 -0.001 0.000 0.255 94 N C -0.965 174.188 175.510 -0.595 0.000 1.110 94 N CA -2.067 50.219 53.050 -1.272 0.000 0.949 94 N CB 1.232 38.270 38.487 -2.414 0.000 1.110 94 N HN 0.341 nan 8.380 nan 0.000 0.490 95 P HA -0.097 nan 4.420 nan 0.000 0.221 95 P C -0.202 176.990 177.300 -0.179 0.000 1.145 95 P CA 1.052 64.048 63.100 -0.174 0.000 0.795 95 P CB 0.398 32.056 31.700 -0.070 0.000 0.775 96 N N -0.715 117.839 118.700 -0.244 0.000 2.251 96 N HA 0.033 4.773 4.740 -0.001 0.000 0.217 96 N C 0.031 175.419 175.510 -0.202 0.000 1.124 96 N CA 0.259 53.203 53.050 -0.176 0.000 0.843 96 N CB -0.286 38.130 38.487 -0.117 0.000 1.024 96 N HN 0.074 nan 8.380 nan 0.000 0.501 97 T N 3.843 118.235 114.554 -0.271 0.000 2.871 97 T HA 0.079 4.429 4.350 -0.001 0.000 0.296 97 T C -2.080 172.553 174.700 -0.111 0.000 0.998 97 T CA -0.323 61.635 62.100 -0.237 0.000 1.162 97 T CB 0.765 69.486 68.868 -0.245 0.000 0.947 97 T HN 0.193 nan 8.240 nan 0.000 0.536 98 P HA 0.329 nan 4.420 nan 0.000 0.294 98 P C -0.386 176.990 177.300 0.127 0.000 1.294 98 P CA -0.679 62.423 63.100 0.004 0.000 0.827 98 P CB 0.996 32.695 31.700 -0.001 0.000 0.992 99 E N 2.742 122.975 120.200 0.055 0.000 2.480 99 E HA 0.012 4.362 4.350 -0.001 0.000 0.258 99 E C 0.397 177.007 176.600 0.017 0.000 0.984 99 E CA 0.708 57.120 56.400 0.020 0.000 0.930 99 E CB 0.123 29.790 29.700 -0.056 0.000 0.936 99 E HN 0.593 nan 8.360 nan 0.000 0.466 100 H N 1.528 120.508 119.070 -0.151 0.000 2.984 100 H HA 0.615 5.171 4.556 -0.001 0.000 0.277 100 H C -0.994 174.171 175.328 -0.272 0.000 1.502 100 H CA -1.161 54.742 56.048 -0.241 0.000 1.195 100 H CB 1.238 30.896 29.762 -0.173 0.000 1.866 100 H HN 0.306 nan 8.280 nan 0.000 0.594 101 K N 0.180 120.328 120.400 -0.420 0.000 2.572 101 K HA 0.385 4.704 4.320 -0.001 0.000 0.263 101 K C -1.625 175.000 176.600 0.041 0.000 0.932 101 K CA -0.488 55.647 56.287 -0.254 0.000 0.838 101 K CB 2.415 34.750 32.500 -0.275 0.000 1.366 101 K HN 0.186 nan 8.250 nan 0.000 0.425 102 F N 2.234 122.378 119.950 0.323 0.000 2.380 102 F HA 0.549 5.076 4.527 -0.001 0.000 0.321 102 F C 0.788 176.794 175.800 0.343 0.000 1.103 102 F CA -0.036 58.195 58.000 0.385 0.000 1.067 102 F CB 1.049 40.237 39.000 0.314 0.000 1.265 102 F HN 0.513 nan 8.300 nan 0.000 0.517 103 K N -1.318 119.380 120.400 0.495 0.000 2.652 103 K HA 0.721 5.040 4.320 -0.001 0.000 0.276 103 K C -1.696 175.039 176.600 0.226 0.000 0.934 103 K CA -1.046 55.394 56.287 0.257 0.000 0.719 103 K CB 1.294 33.826 32.500 0.054 0.000 1.387 103 K HN 0.450 nan 8.250 nan 0.000 0.338 104 S N -0.116 115.664 115.700 0.133 0.000 2.579 104 S HA 0.556 5.025 4.470 -0.001 0.000 0.272 104 S C -1.054 173.628 174.600 0.137 0.000 1.141 104 S CA -0.930 57.383 58.200 0.189 0.000 0.843 104 S CB 1.150 64.430 63.200 0.134 0.000 1.122 104 S HN 0.430 nan 8.310 nan 0.000 0.468 105 I N 2.301 122.981 120.570 0.184 0.000 2.359 105 I HA 0.343 4.512 4.170 -0.001 0.000 0.294 105 I C 0.351 176.514 176.117 0.078 0.000 0.987 105 I CA -0.515 60.793 61.300 0.013 0.000 1.225 105 I CB 1.151 39.032 38.000 -0.198 0.000 1.366 105 I HN 0.538 nan 8.210 nan 0.000 0.466 106 K N 3.586 124.018 120.400 0.055 0.000 2.102 106 K HA 0.560 4.880 4.320 -0.001 0.000 0.244 106 K C 0.144 176.773 176.600 0.049 0.000 1.021 106 K CA -0.617 55.710 56.287 0.067 0.000 0.913 106 K CB 0.807 33.338 32.500 0.050 0.000 1.062 106 K HN 0.708 nan 8.250 nan 0.000 0.485 107 A N 0.295 123.147 122.820 0.054 0.000 2.462 107 A HA 0.400 4.719 4.320 -0.001 0.000 0.243 107 A C 1.111 178.718 177.584 0.038 0.000 1.076 107 A CA 0.685 52.746 52.037 0.041 0.000 0.773 107 A CB -0.658 18.367 19.000 0.043 0.000 1.010 107 A HN 0.895 nan 8.150 nan 0.000 0.493 108 G N 1.059 109.876 108.800 0.029 0.000 2.159 108 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.256 108 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.256 108 G C -0.027 174.895 174.900 0.036 0.000 0.977 108 G CA 0.566 45.685 45.100 0.032 0.000 0.652 108 G HN 0.872 nan 8.290 nan 0.000 0.531 109 E N 0.848 121.073 120.200 0.042 0.000 2.175 109 E HA 0.539 4.888 4.350 -0.001 0.000 0.278 109 E C -0.011 176.637 176.600 0.079 0.000 0.969 109 E CA -0.343 56.087 56.400 0.049 0.000 0.796 109 E CB 1.159 30.884 29.700 0.041 0.000 1.104 109 E HN 0.180 nan 8.360 nan 0.000 0.395 110 S N 2.611 118.333 115.700 0.038 0.000 2.580 110 S HA 0.473 4.943 4.470 -0.001 0.000 0.274 110 S C -0.589 174.069 174.600 0.096 0.000 1.329 110 S CA -0.345 57.848 58.200 -0.012 0.000 1.036 110 S CB 0.161 63.313 63.200 -0.079 0.000 0.919 110 S HN 0.447 nan 8.310 nan 0.000 0.515 111 F N -0.054 119.796 119.950 -0.166 0.000 2.719 111 F HA 0.534 5.061 4.527 -0.001 0.000 0.309 111 F C -1.075 174.567 175.800 -0.265 0.000 1.138 111 F CA -1.285 56.595 58.000 -0.199 0.000 0.943 111 F CB 0.796 39.708 39.000 -0.147 0.000 1.304 111 F HN 0.317 nan 8.300 nan 0.000 0.445 112 N N 2.369 120.896 118.700 -0.287 0.000 2.524 112 N HA 0.558 5.297 4.740 -0.001 0.000 0.283 112 N C -1.036 174.294 175.510 -0.299 0.000 1.142 112 N CA -0.196 52.560 53.050 -0.490 0.000 0.984 112 N CB 2.129 40.075 38.487 -0.902 0.000 1.155 112 N HN 0.619 nan 8.380 nan 0.000 0.467 113 I N 1.475 121.829 120.570 -0.359 0.000 2.545 113 I HA 0.230 4.399 4.170 -0.001 0.000 0.292 113 I C -0.953 174.992 176.117 -0.287 0.000 1.040 113 I CA -0.873 60.274 61.300 -0.254 0.000 1.068 113 I CB 2.353 40.035 38.000 -0.530 0.000 1.251 113 I HN 0.190 nan 8.210 nan 0.000 0.424 114 L N 6.915 128.172 121.223 0.057 0.000 2.384 114 L HA 0.603 4.943 4.340 -0.001 0.000 0.261 114 L C 0.062 177.018 176.870 0.144 0.000 1.024 114 L CA -0.223 54.662 54.840 0.074 0.000 0.899 114 L CB 0.911 43.066 42.059 0.160 0.000 1.243 114 L HN 0.626 nan 8.230 nan 0.000 0.449 115 A N 3.683 126.577 122.820 0.124 0.000 2.477 115 A HA 0.539 4.858 4.320 -0.001 0.000 0.246 115 A C -0.127 177.600 177.584 0.238 0.000 1.078 115 A CA -0.075 52.142 52.037 0.300 0.000 0.770 115 A CB -0.141 19.062 19.000 0.339 0.000 1.011 115 A HN 0.788 nan 8.150 nan 0.000 0.494 116 C N 0.286 119.734 119.300 0.247 0.000 2.889 116 C HA 0.669 5.128 4.460 -0.001 0.000 0.307 116 C C -0.704 174.431 174.990 0.242 0.000 1.251 116 C CA -0.578 58.564 59.018 0.207 0.000 1.593 116 C CB 1.239 29.070 27.740 0.152 0.000 2.104 116 C HN 0.840 nan 8.230 nan 0.000 0.476 117 Y N 1.308 121.661 120.300 0.089 0.000 2.373 117 Y HA 0.394 4.944 4.550 -0.001 0.000 0.327 117 Y C 0.135 176.069 175.900 0.057 0.000 1.036 117 Y CA -0.071 58.076 58.100 0.079 0.000 1.265 117 Y CB 0.288 38.793 38.460 0.074 0.000 1.108 117 Y HN 0.946 nan 8.280 nan 0.000 0.471 118 E N 4.305 124.421 120.200 -0.141 0.000 2.252 118 E HA -0.264 4.086 4.350 -0.001 0.000 0.199 118 E C 1.089 177.708 176.600 0.032 0.000 1.352 118 E CA 0.853 57.209 56.400 -0.074 0.000 0.682 118 E CB -1.330 28.330 29.700 -0.067 0.000 1.142 118 E HN 1.262 nan 8.360 nan 0.000 0.367 119 G N -0.862 107.951 108.800 0.022 0.000 2.328 119 G HA2 -0.439 3.521 3.960 -0.001 0.000 0.256 119 G HA3 -0.439 3.521 3.960 -0.001 0.000 0.256 119 G C 0.523 175.455 174.900 0.054 0.000 1.014 119 G CA 0.429 45.542 45.100 0.022 0.000 0.620 119 G HN 0.582 nan 8.290 nan 0.000 0.530 120 C N 2.984 122.340 119.300 0.095 0.000 2.307 120 C HA 0.615 5.074 4.460 -0.001 0.000 0.340 120 C C -1.735 173.325 174.990 0.116 0.000 1.275 120 C CA -1.380 57.696 59.018 0.096 0.000 1.811 120 C CB 1.174 28.974 27.740 0.100 0.000 2.372 120 C HN 0.343 nan 8.230 nan 0.000 0.531 121 P HA 0.257 nan 4.420 nan 0.000 0.276 121 P C 0.380 177.739 177.300 0.098 0.000 1.230 121 P CA 0.443 63.602 63.100 0.099 0.000 0.776 121 P CB 0.826 32.569 31.700 0.073 0.000 0.888 122 G N 1.008 109.879 108.800 0.118 0.000 2.747 122 G HA2 0.206 4.166 3.960 -0.001 0.000 0.202 122 G HA3 0.206 4.166 3.960 -0.001 0.000 0.202 122 G C -0.108 174.852 174.900 0.100 0.000 1.090 122 G CA 0.160 45.321 45.100 0.101 0.000 0.779 122 G HN 0.598 nan 8.290 nan 0.000 0.535 123 S N -1.284 114.492 115.700 0.126 0.000 2.588 123 S HA 0.665 5.134 4.470 -0.001 0.000 0.269 123 S C -1.713 172.950 174.600 0.105 0.000 1.157 123 S CA -0.682 57.604 58.200 0.143 0.000 0.824 123 S CB 2.431 65.760 63.200 0.216 0.000 1.126 123 S HN 0.344 nan 8.310 nan 0.000 0.464 124 V N 2.613 122.592 119.914 0.108 0.000 2.482 124 V HA 0.682 4.801 4.120 -0.001 0.000 0.295 124 V C -1.618 174.496 176.094 0.033 0.000 1.026 124 V CA -0.550 61.749 62.300 -0.001 0.000 0.856 124 V CB 0.699 32.557 31.823 0.059 0.000 1.001 124 V HN 0.973 nan 8.190 nan 0.000 0.424 125 Y N 1.948 122.223 120.300 -0.043 0.000 2.504 125 Y HA 0.891 5.441 4.550 -0.001 0.000 0.344 125 Y C 0.244 176.030 175.900 -0.191 0.000 1.023 125 Y CA -1.163 56.870 58.100 -0.111 0.000 1.020 125 Y CB 1.460 39.835 38.460 -0.141 0.000 1.282 125 Y HN 0.660 nan 8.280 nan 0.000 0.454 126 G N 1.109 109.852 108.800 -0.095 0.000 2.476 126 G HA2 0.556 4.516 3.960 -0.001 0.000 0.269 126 G HA3 0.556 4.516 3.960 -0.001 0.000 0.269 126 G C -0.362 174.373 174.900 -0.275 0.000 1.195 126 G CA -0.034 44.917 45.100 -0.247 0.000 0.843 126 G HN 1.327 nan 8.290 nan 0.000 0.545 127 V N -0.562 119.055 119.914 -0.494 0.000 3.329 127 V HA 0.770 4.889 4.120 -0.001 0.000 0.308 127 V C -0.417 175.385 176.094 -0.486 0.000 1.375 127 V CA -1.250 60.746 62.300 -0.506 0.000 1.015 127 V CB 1.573 33.021 31.823 -0.625 0.000 1.155 127 V HN 0.853 nan 8.190 nan 0.000 0.479 128 N N -0.448 118.017 118.700 -0.391 0.000 2.516 128 N HA 0.394 5.134 4.740 -0.001 0.000 0.268 128 N C -1.667 173.802 175.510 -0.069 0.000 1.096 128 N CA -0.701 52.239 53.050 -0.184 0.000 0.954 128 N CB 2.002 40.391 38.487 -0.163 0.000 1.676 128 N HN 0.846 nan 8.380 nan 0.000 0.490 129 M N 3.516 123.140 119.600 0.040 0.000 2.220 129 M HA 0.236 4.715 4.480 -0.001 0.000 0.343 129 M C -0.066 176.236 176.300 0.004 0.000 1.470 129 M CA 0.176 55.496 55.300 0.034 0.000 1.161 129 M CB -0.177 32.434 32.600 0.017 0.000 1.737 129 M HN 0.369 nan 8.290 nan 0.000 0.464 130 R N 1.982 122.483 120.500 0.001 0.000 2.726 130 R HA 0.227 4.566 4.340 -0.001 0.000 0.272 130 R C 1.493 177.801 176.300 0.014 0.000 1.097 130 R CA 0.283 56.378 56.100 -0.008 0.000 1.198 130 R CB -0.009 30.283 30.300 -0.012 0.000 1.114 130 R HN 0.896 nan 8.270 nan 0.000 0.550 131 S N 0.695 116.395 115.700 -0.001 0.000 2.374 131 S HA -0.200 4.269 4.470 -0.001 0.000 0.227 131 S C 1.365 175.995 174.600 0.050 0.000 1.037 131 S CA 1.072 59.281 58.200 0.014 0.000 1.024 131 S CB -0.078 63.114 63.200 -0.013 0.000 0.861 131 S HN 0.533 nan 8.310 nan 0.000 0.456 132 Q N 1.017 120.857 119.800 0.067 0.000 2.482 132 Q HA 0.231 4.570 4.340 -0.001 0.000 0.209 132 Q C 1.365 177.495 176.000 0.216 0.000 0.961 132 Q CA 0.702 56.584 55.803 0.130 0.000 0.945 132 Q CB -0.376 28.453 28.738 0.153 0.000 1.012 132 Q HN 0.910 nan 8.270 nan 0.000 0.515 133 G N 1.643 110.543 108.800 0.166 0.000 2.149 133 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.235 133 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.235 133 G C 0.234 175.262 174.900 0.213 0.000 1.018 133 G CA 0.581 45.807 45.100 0.210 0.000 0.728 133 G HN 0.449 nan 8.290 nan 0.000 0.508 134 T N -1.989 112.644 114.554 0.131 0.000 2.907 134 T HA 0.817 5.166 4.350 -0.001 0.000 0.290 134 T C 0.047 174.802 174.700 0.091 0.000 1.066 134 T CA -0.461 61.706 62.100 0.111 0.000 1.012 134 T CB 2.819 71.686 68.868 -0.001 0.000 1.184 134 T HN 1.492 nan 8.240 nan 0.000 0.522 135 I N -1.872 118.781 120.570 0.138 0.000 2.689 135 I HA 0.585 4.754 4.170 -0.001 0.000 0.299 135 I C -0.406 175.763 176.117 0.088 0.000 1.059 135 I CA -1.222 60.125 61.300 0.078 0.000 1.055 135 I CB 2.332 40.359 38.000 0.045 0.000 1.243 135 I HN 0.518 nan 8.210 nan 0.000 0.425 136 K N 4.388 124.790 120.400 0.003 0.000 2.502 136 K HA 0.249 4.569 4.320 -0.001 0.000 0.244 136 K C 0.700 177.321 176.600 0.035 0.000 1.249 136 K CA -0.074 56.208 56.287 -0.009 0.000 1.193 136 K CB 0.442 32.905 32.500 -0.062 0.000 1.674 136 K HN 0.955 nan 8.250 nan 0.000 0.302 137 G N 0.174 109.127 108.800 0.255 0.000 2.751 137 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.142 137 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.142 137 G C 0.051 174.800 174.900 -0.252 0.000 1.783 137 G CA -0.000 45.044 45.100 -0.092 0.000 1.018 137 G HN 0.377 nan 8.290 nan 0.000 0.474 138 S N -0.967 114.332 115.700 -0.669 0.000 2.619 138 S HA 0.214 4.684 4.470 -0.001 0.000 0.179 138 S C -0.728 173.527 174.600 -0.575 0.000 0.810 138 S CA -0.590 57.340 58.200 -0.449 0.000 0.898 138 S CB -0.423 62.426 63.200 -0.586 0.000 1.650 138 S HN 0.341 nan 8.310 nan 0.000 0.554 139 F N 2.442 122.014 119.950 -0.631 0.000 2.370 139 F HA 0.729 5.255 4.527 -0.001 0.000 0.324 139 F C 0.803 176.509 175.800 -0.156 0.000 1.116 139 F CA -0.625 57.080 58.000 -0.492 0.000 1.123 139 F CB 0.745 39.166 39.000 -0.965 0.000 1.238 139 F HN 0.276 nan 8.300 nan 0.000 0.536 140 I N -1.132 119.567 120.570 0.215 0.000 3.486 140 I HA 0.695 4.864 4.170 -0.001 0.000 0.316 140 I C -1.012 175.229 176.117 0.207 0.000 1.230 140 I CA -1.676 59.741 61.300 0.195 0.000 0.948 140 I CB 1.206 39.293 38.000 0.146 0.000 1.340 140 I HN 0.515 nan 8.210 nan 0.000 0.474 141 A N 1.270 124.196 122.820 0.177 0.000 2.524 141 A HA 0.423 4.743 4.320 -0.001 0.000 0.271 141 A C 1.149 178.832 177.584 0.164 0.000 1.097 141 A CA 1.087 53.218 52.037 0.157 0.000 0.791 141 A CB -1.732 17.354 19.000 0.143 0.000 1.028 141 A HN 2.125 nan 8.150 nan 0.000 0.518 142 G N 1.800 110.656 108.800 0.094 0.000 2.184 142 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.206 142 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.206 142 G C 0.812 175.731 174.900 0.033 0.000 0.995 142 G CA 0.827 45.904 45.100 -0.038 0.000 0.651 142 G HN 1.859 nan 8.290 nan 0.000 0.511 143 T N -1.832 112.820 114.554 0.163 0.000 3.107 143 T HA 0.367 4.717 4.350 -0.001 0.000 0.249 143 T C 1.180 175.966 174.700 0.143 0.000 1.096 143 T CA 0.478 62.705 62.100 0.212 0.000 1.012 143 T CB -0.191 68.907 68.868 0.384 0.000 0.977 143 T HN 0.536 nan 8.240 nan 0.000 0.527 144 C N 2.120 121.495 119.300 0.124 0.000 2.634 144 C HA 0.568 5.028 4.460 -0.001 0.000 0.418 144 C C 2.024 176.983 174.990 -0.051 0.000 1.373 144 C CA 0.758 59.803 59.018 0.045 0.000 1.756 144 C CB -0.773 27.017 27.740 0.083 0.000 2.589 144 C HN 0.970 nan 8.230 nan 0.000 0.602 145 G N 3.374 112.083 108.800 -0.151 0.000 2.176 145 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.232 145 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.232 145 G C 0.257 175.165 174.900 0.013 0.000 0.986 145 G CA 0.208 45.228 45.100 -0.134 0.000 0.643 145 G HN 0.754 nan 8.290 nan 0.000 0.522 146 S N -0.609 115.134 115.700 0.071 0.000 2.569 146 S HA 0.425 4.894 4.470 -0.001 0.000 0.274 146 S C 0.654 175.435 174.600 0.303 0.000 1.353 146 S CA 0.319 58.641 58.200 0.204 0.000 1.023 146 S CB 1.737 65.116 63.200 0.297 0.000 0.876 146 S HN 0.810 nan 8.310 nan 0.000 0.540 147 V N 1.241 121.382 119.914 0.379 0.000 2.581 147 V HA 0.722 4.841 4.120 -0.001 0.000 0.303 147 V C 0.650 177.131 176.094 0.644 0.000 1.041 147 V CA -0.654 61.964 62.300 0.531 0.000 0.907 147 V CB 1.744 33.862 31.823 0.492 0.000 0.994 147 V HN 0.954 nan 8.190 nan 0.000 0.442 148 G N 3.020 112.293 108.800 0.788 0.000 2.470 148 G HA2 0.726 4.685 3.960 -0.001 0.000 0.320 148 G HA3 0.726 4.685 3.960 -0.001 0.000 0.320 148 G C -1.341 173.982 174.900 0.705 0.000 1.245 148 G CA -0.450 45.112 45.100 0.770 0.000 0.935 148 G HN 0.821 nan 8.290 nan 0.000 0.476 149 Y N -0.043 120.454 120.300 0.328 0.000 2.609 149 Y HA 0.809 5.359 4.550 -0.001 0.000 0.342 149 Y C -0.542 175.430 175.900 0.121 0.000 1.058 149 Y CA -1.670 56.493 58.100 0.106 0.000 1.055 149 Y CB 1.940 40.309 38.460 -0.152 0.000 1.292 149 Y HN 0.704 nan 8.280 nan 0.000 0.476 150 V N 0.047 119.983 119.914 0.036 0.000 3.078 150 V HA 0.760 4.879 4.120 -0.001 0.000 0.311 150 V C -1.446 174.731 176.094 0.137 0.000 1.138 150 V CA -1.412 60.897 62.300 0.014 0.000 1.007 150 V CB 2.043 33.890 31.823 0.040 0.000 1.045 150 V HN 0.902 nan 8.190 nan 0.000 0.432 151 L N 1.409 122.699 121.223 0.111 0.000 2.409 151 L HA 0.698 5.038 4.340 -0.001 0.000 0.272 151 L C -0.741 176.217 176.870 0.146 0.000 0.980 151 L CA -0.387 54.538 54.840 0.141 0.000 0.826 151 L CB 2.161 44.266 42.059 0.076 0.000 1.268 151 L HN 0.800 nan 8.230 nan 0.000 0.407 152 E N 4.639 124.977 120.200 0.230 0.000 2.402 152 E HA 0.293 4.642 4.350 -0.001 0.000 0.244 152 E C -1.289 175.397 176.600 0.143 0.000 0.945 152 E CA -0.728 55.781 56.400 0.182 0.000 0.774 152 E CB 1.272 31.104 29.700 0.220 0.000 1.296 152 E HN 0.573 nan 8.360 nan 0.000 0.414 153 N N 1.407 120.149 118.700 0.071 0.000 3.351 153 N HA -0.158 4.582 4.740 -0.001 0.000 0.282 153 N C 0.783 176.299 175.510 0.009 0.000 1.898 153 N CA 0.677 53.749 53.050 0.037 0.000 2.037 153 N CB -0.298 38.213 38.487 0.041 0.000 0.724 153 N HN 0.955 nan 8.380 nan 0.000 0.535 154 G N 1.696 110.492 108.800 -0.006 0.000 2.465 154 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.349 154 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.349 154 G C 0.452 175.301 174.900 -0.085 0.000 0.887 154 G CA 1.089 46.168 45.100 -0.034 0.000 0.707 154 G HN 0.716 nan 8.290 nan 0.000 0.524 155 I N 0.149 120.649 120.570 -0.116 0.000 2.312 155 I HA 0.310 4.479 4.170 -0.001 0.000 0.290 155 I C -0.034 175.891 176.117 -0.320 0.000 1.008 155 I CA -1.095 60.017 61.300 -0.313 0.000 1.226 155 I CB 1.542 39.227 38.000 -0.525 0.000 1.371 155 I HN -0.001 nan 8.210 nan 0.000 0.468 156 L N 9.030 130.073 121.223 -0.299 0.000 2.260 156 L HA 0.391 4.731 4.340 -0.001 0.000 0.289 156 L C -1.380 175.290 176.870 -0.332 0.000 1.057 156 L CA 0.192 54.900 54.840 -0.220 0.000 0.811 156 L CB 0.006 41.941 42.059 -0.207 0.000 1.184 156 L HN 0.284 nan 8.230 nan 0.000 0.429 157 Y N 4.688 124.866 120.300 -0.203 0.000 2.409 157 Y HA 0.511 5.061 4.550 -0.001 0.000 0.339 157 Y C -0.520 175.210 175.900 -0.284 0.000 1.033 157 Y CA -0.265 57.730 58.100 -0.175 0.000 1.094 157 Y CB 1.458 39.902 38.460 -0.026 0.000 1.210 157 Y HN 0.448 nan 8.280 nan 0.000 0.456 158 F N 2.165 122.194 119.950 0.131 0.000 2.415 158 F HA 0.382 4.908 4.527 -0.001 0.000 0.348 158 F C 0.768 176.928 175.800 0.600 0.000 1.119 158 F CA -0.406 57.714 58.000 0.199 0.000 1.069 158 F CB 1.356 40.089 39.000 -0.444 0.000 1.124 158 F HN 0.376 nan 8.300 nan 0.000 0.472 159 V N 1.335 121.719 119.914 0.785 0.000 3.426 159 V HA 0.386 4.506 4.120 -0.001 0.000 0.271 159 V C -0.959 175.359 176.094 0.373 0.000 1.530 159 V CA -0.169 62.428 62.300 0.495 0.000 1.021 159 V CB -0.207 31.666 31.823 0.084 0.000 0.824 159 V HN 0.652 nan 8.190 nan 0.000 0.432 160 Y N 0.638 121.077 120.300 0.233 0.000 2.571 160 Y HA 0.764 5.314 4.550 -0.001 0.000 0.341 160 Y C -1.005 174.900 175.900 0.009 0.000 1.076 160 Y CA -1.004 57.134 58.100 0.063 0.000 1.029 160 Y CB 2.294 40.836 38.460 0.137 0.000 1.308 160 Y HN 0.249 nan 8.280 nan 0.000 0.461 161 M N 4.886 124.172 119.600 -0.522 0.000 2.324 161 M HA 0.330 4.810 4.480 -0.001 0.000 0.288 161 M C -2.207 173.709 176.300 -0.640 0.000 1.097 161 M CA -0.663 54.426 55.300 -0.351 0.000 0.928 161 M CB 1.385 33.724 32.600 -0.435 0.000 1.648 161 M HN 0.924 nan 8.290 nan 0.000 0.460 162 H N 3.057 121.886 119.070 -0.402 0.000 2.580 162 H HA 0.391 4.946 4.556 -0.001 0.000 0.322 162 H C -0.315 174.771 175.328 -0.402 0.000 1.082 162 H CA 0.628 56.436 56.048 -0.400 0.000 1.383 162 H CB 0.742 30.096 29.762 -0.679 0.000 1.450 162 H HN 0.693 nan 8.280 nan 0.000 0.505 163 H N 3.714 122.290 119.070 -0.822 0.000 2.317 163 H HA 0.158 4.713 4.556 -0.001 0.000 0.291 163 H C -0.107 174.995 175.328 -0.377 0.000 0.999 163 H CA 0.937 56.734 56.048 -0.418 0.000 1.336 163 H CB 0.600 30.241 29.762 -0.201 0.000 1.485 163 H HN 0.483 nan 8.280 nan 0.000 0.597 164 L N -1.041 120.034 121.223 -0.248 0.000 2.503 164 L HA 0.575 4.915 4.340 -0.001 0.000 0.248 164 L C -0.735 176.215 176.870 0.134 0.000 1.126 164 L CA -1.065 53.742 54.840 -0.055 0.000 0.929 164 L CB 2.342 44.403 42.059 0.003 0.000 1.544 164 L HN -0.023 nan 8.230 nan 0.000 0.404 165 E N 0.321 120.628 120.200 0.179 0.000 2.248 165 E HA 0.590 4.939 4.350 -0.001 0.000 0.267 165 E C -1.192 175.447 176.600 0.066 0.000 0.877 165 E CA -0.795 55.740 56.400 0.225 0.000 0.759 165 E CB 1.762 31.663 29.700 0.336 0.000 1.182 165 E HN 0.710 nan 8.360 nan 0.000 0.418 166 L N 2.492 123.707 121.223 -0.014 0.000 2.468 166 L HA 0.188 4.527 4.340 -0.001 0.000 0.253 166 L C 1.746 178.605 176.870 -0.018 0.000 1.237 166 L CA 0.469 55.281 54.840 -0.047 0.000 0.823 166 L CB 0.312 42.304 42.059 -0.113 0.000 1.124 166 L HN 0.917 nan 8.230 nan 0.000 0.504 167 G N 0.191 108.986 108.800 -0.008 0.000 2.422 167 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.218 167 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.218 167 G C 1.181 176.074 174.900 -0.012 0.000 1.140 167 G CA 0.800 45.900 45.100 0.000 0.000 0.775 167 G HN 0.821 nan 8.290 nan 0.000 0.545 168 N N 0.167 118.850 118.700 -0.028 0.000 2.409 168 N HA 0.215 4.955 4.740 -0.001 0.000 0.179 168 N C 1.565 177.038 175.510 -0.061 0.000 1.032 168 N CA 1.703 54.731 53.050 -0.038 0.000 0.898 168 N CB -0.194 38.270 38.487 -0.039 0.000 0.971 168 N HN 0.522 nan 8.380 nan 0.000 0.441 169 G N -1.479 107.266 108.800 -0.091 0.000 2.545 169 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.195 169 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.195 169 G C -0.162 174.532 174.900 -0.344 0.000 1.009 169 G CA 0.036 45.045 45.100 -0.152 0.000 0.703 169 G HN 0.386 nan 8.290 nan 0.000 0.479 170 S N 0.989 116.533 115.700 -0.259 0.000 2.563 170 S HA 0.429 4.899 4.470 -0.001 0.000 0.284 170 S C -0.099 174.332 174.600 -0.283 0.000 1.331 170 S CA 0.175 58.210 58.200 -0.275 0.000 1.047 170 S CB 0.329 63.437 63.200 -0.154 0.000 0.859 170 S HN 0.524 nan 8.310 nan 0.000 0.514 171 H N -0.149 119.016 119.070 0.159 0.000 2.459 171 H HA 0.558 5.113 4.556 -0.001 0.000 0.332 171 H C -0.563 174.964 175.328 0.331 0.000 1.094 171 H CA -0.751 55.504 56.048 0.345 0.000 1.224 171 H CB 1.000 31.097 29.762 0.560 0.000 1.449 171 H HN 0.240 nan 8.280 nan 0.000 0.484 172 V N 2.632 122.785 119.914 0.398 0.000 2.581 172 V HA 0.748 4.867 4.120 -0.001 0.000 0.303 172 V C 0.496 176.742 176.094 0.254 0.000 1.041 172 V CA -0.376 62.075 62.300 0.252 0.000 0.907 172 V CB 1.781 33.603 31.823 -0.002 0.000 0.994 172 V HN 1.001 nan 8.190 nan 0.000 0.442 173 G N 2.014 110.958 108.800 0.240 0.000 2.687 173 G HA2 0.687 4.646 3.960 -0.001 0.000 0.291 173 G HA3 0.687 4.646 3.960 -0.001 0.000 0.291 173 G C -0.881 173.992 174.900 -0.044 0.000 1.420 173 G CA -0.111 44.914 45.100 -0.125 0.000 0.796 173 G HN 0.887 nan 8.290 nan 0.000 0.485 174 S N -0.487 115.089 115.700 -0.207 0.000 2.638 174 S HA 0.681 5.151 4.470 -0.001 0.000 0.298 174 S C 0.094 174.441 174.600 -0.421 0.000 1.111 174 S CA -0.709 57.313 58.200 -0.296 0.000 1.027 174 S CB 1.736 64.802 63.200 -0.224 0.000 1.064 174 S HN 1.045 nan 8.310 nan 0.000 0.525 175 N N -0.168 118.170 118.700 -0.604 0.000 2.448 175 N HA 0.296 5.036 4.740 -0.001 0.000 0.274 175 N C -0.261 175.024 175.510 -0.376 0.000 1.239 175 N CA -1.034 51.762 53.050 -0.424 0.000 0.982 175 N CB -0.525 37.675 38.487 -0.480 0.000 1.199 175 N HN 0.596 nan 8.380 nan 0.000 0.576 176 F N -1.681 118.310 119.950 0.069 0.000 2.811 176 F HA 0.163 4.690 4.527 -0.001 0.000 0.301 176 F C 1.536 177.261 175.800 -0.125 0.000 1.151 176 F CA 0.195 58.218 58.000 0.038 0.000 1.412 176 F CB 0.141 39.310 39.000 0.282 0.000 1.113 176 F HN 0.476 nan 8.300 nan 0.000 0.579 177 E N -0.039 120.150 120.200 -0.019 0.000 2.476 177 E HA 0.161 4.510 4.350 -0.001 0.000 0.191 177 E C 1.668 178.203 176.600 -0.108 0.000 1.064 177 E CA 0.495 56.850 56.400 -0.074 0.000 0.866 177 E CB -0.323 29.338 29.700 -0.065 0.000 0.952 177 E HN 0.301 nan 8.360 nan 0.000 0.492 178 G N 0.644 109.363 108.800 -0.134 0.000 2.157 178 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.248 178 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.248 178 G C -0.182 174.590 174.900 -0.213 0.000 0.979 178 G CA 0.132 45.137 45.100 -0.158 0.000 0.650 178 G HN 0.348 nan 8.290 nan 0.000 0.529 179 E N 0.076 120.126 120.200 -0.249 0.000 2.167 179 E HA 0.495 4.845 4.350 -0.001 0.000 0.284 179 E C 0.375 176.760 176.600 -0.358 0.000 1.016 179 E CA -0.740 55.491 56.400 -0.282 0.000 0.817 179 E CB 1.051 30.585 29.700 -0.276 0.000 1.080 179 E HN 0.257 nan 8.360 nan 0.000 0.397 180 M N 3.401 122.830 119.600 -0.285 0.000 2.228 180 M HA 0.093 4.572 4.480 -0.001 0.000 0.351 180 M C -1.178 175.056 176.300 -0.110 0.000 1.233 180 M CA 0.044 55.208 55.300 -0.227 0.000 1.129 180 M CB 0.134 32.616 32.600 -0.197 0.000 1.604 180 M HN 0.360 nan 8.290 nan 0.000 0.457 181 Y N 3.242 123.555 120.300 0.022 0.000 2.425 181 Y HA 0.382 4.932 4.550 -0.001 0.000 0.331 181 Y C 1.474 177.501 175.900 0.213 0.000 1.157 181 Y CA 0.919 59.083 58.100 0.105 0.000 1.372 181 Y CB 0.747 39.308 38.460 0.168 0.000 1.253 181 Y HN 0.937 nan 8.280 nan 0.000 0.536 182 G N 1.658 110.652 108.800 0.322 0.000 2.148 182 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.254 182 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.254 182 G C 1.075 175.902 174.900 -0.122 0.000 0.981 182 G CA 0.362 45.600 45.100 0.230 0.000 0.670 182 G HN 1.719 nan 8.290 nan 0.000 0.528 183 G N -1.730 107.035 108.800 -0.057 0.000 2.205 183 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.269 183 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.269 183 G C 0.616 175.403 174.900 -0.187 0.000 0.977 183 G CA 1.129 46.136 45.100 -0.155 0.000 0.652 183 G HN 1.422 nan 8.290 nan 0.000 0.539 184 Y N 1.692 121.975 120.300 -0.028 0.000 2.550 184 Y HA 0.355 4.904 4.550 -0.001 0.000 0.343 184 Y C 1.279 177.130 175.900 -0.081 0.000 1.245 184 Y CA 0.378 58.458 58.100 -0.034 0.000 1.462 184 Y CB 0.486 38.945 38.460 -0.002 0.000 1.340 184 Y HN 0.485 nan 8.280 nan 0.000 0.604 185 E N 1.117 121.365 120.200 0.081 0.000 2.232 185 E HA 0.201 4.551 4.350 -0.001 0.000 0.265 185 E C -1.159 175.447 176.600 0.010 0.000 1.001 185 E CA -0.958 55.436 56.400 -0.009 0.000 0.870 185 E CB 1.283 30.979 29.700 -0.007 0.000 1.175 185 E HN 0.620 nan 8.360 nan 0.000 0.407 186 D N 2.115 122.501 120.400 -0.023 0.000 2.713 186 D HA 0.107 4.747 4.640 -0.001 0.000 0.229 186 D C -0.556 175.841 176.300 0.161 0.000 1.136 186 D CA -0.304 53.738 54.000 0.070 0.000 1.010 186 D CB 0.075 40.932 40.800 0.095 0.000 1.084 186 D HN 0.188 nan 8.370 nan 0.000 0.495 187 Q N 1.139 120.996 119.800 0.094 0.000 2.305 187 Q HA 0.268 4.608 4.340 -0.001 0.000 0.271 187 Q C -2.566 173.457 176.000 0.040 0.000 1.046 187 Q CA -1.827 54.023 55.803 0.077 0.000 0.798 187 Q CB 2.708 31.493 28.738 0.078 0.000 1.286 187 Q HN 0.153 nan 8.270 nan 0.000 0.435 188 P HA -0.029 nan 4.420 nan 0.000 0.237 188 P C -0.366 176.944 177.300 0.017 0.000 1.701 188 P CA 0.325 63.429 63.100 0.007 0.000 0.955 188 P CB -0.278 31.416 31.700 -0.011 0.000 1.937 189 S N 0.164 115.882 115.700 0.030 0.000 2.578 189 S HA 0.474 4.943 4.470 -0.001 0.000 0.301 189 S C 0.364 174.987 174.600 0.039 0.000 1.091 189 S CA -1.037 57.183 58.200 0.032 0.000 1.032 189 S CB 1.412 64.634 63.200 0.038 0.000 1.064 189 S HN 0.050 nan 8.310 nan 0.000 0.508 190 M N 2.963 122.583 119.600 0.034 0.000 2.869 190 M HA 0.133 4.613 4.480 -0.001 0.000 0.299 190 M C -0.717 175.615 176.300 0.053 0.000 1.508 190 M CA 0.444 55.767 55.300 0.037 0.000 1.551 190 M CB -1.390 31.226 32.600 0.026 0.000 1.384 190 M HN 0.777 nan 8.290 nan 0.000 0.491 191 Q N 3.564 123.412 119.800 0.080 0.000 2.274 191 Q HA 0.609 4.949 4.340 -0.001 0.000 0.260 191 Q C -0.808 175.284 176.000 0.154 0.000 0.974 191 Q CA -0.678 55.203 55.803 0.131 0.000 0.876 191 Q CB 2.306 31.174 28.738 0.216 0.000 1.297 191 Q HN 0.648 nan 8.270 nan 0.000 0.446 192 L N 1.163 122.480 121.223 0.156 0.000 2.399 192 L HA 0.243 4.582 4.340 -0.001 0.000 0.265 192 L C 1.275 178.311 176.870 0.276 0.000 1.089 192 L CA -0.128 54.799 54.840 0.146 0.000 0.802 192 L CB 0.919 43.025 42.059 0.079 0.000 1.180 192 L HN 0.856 nan 8.230 nan 0.000 0.454 193 E N 0.856 121.173 120.200 0.195 0.000 2.290 193 E HA 0.172 4.522 4.350 -0.001 0.000 0.197 193 E C 0.525 177.219 176.600 0.156 0.000 0.948 193 E CA 0.594 57.147 56.400 0.254 0.000 0.895 193 E CB 0.517 30.278 29.700 0.102 0.000 0.865 193 E HN 0.825 nan 8.360 nan 0.000 0.486 194 G N 0.993 109.841 108.800 0.079 0.000 2.722 194 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.686 194 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.686 194 G C -0.124 174.787 174.900 0.018 0.000 1.282 194 G CA -0.144 44.978 45.100 0.037 0.000 0.817 194 G HN 0.164 nan 8.290 nan 0.000 0.605 195 T N 0.723 115.273 114.554 -0.007 0.000 2.902 195 T HA 0.056 4.405 4.350 -0.001 0.000 0.317 195 T C 1.051 175.730 174.700 -0.034 0.000 1.064 195 T CA 1.303 63.386 62.100 -0.029 0.000 1.130 195 T CB 0.036 68.878 68.868 -0.044 0.000 1.073 195 T HN 0.856 nan 8.240 nan 0.000 0.524 196 N N 1.852 120.516 118.700 -0.059 0.000 2.455 196 N HA 0.363 5.102 4.740 -0.001 0.000 0.280 196 N C -1.074 174.362 175.510 -0.124 0.000 1.055 196 N CA -0.417 52.587 53.050 -0.075 0.000 0.961 196 N CB 0.888 39.322 38.487 -0.088 0.000 1.121 196 N HN 0.261 nan 8.380 nan 0.000 0.476 197 V N 4.989 124.833 119.914 -0.117 0.000 2.328 197 V HA 0.257 4.377 4.120 -0.001 0.000 0.278 197 V C 0.296 176.259 176.094 -0.218 0.000 1.021 197 V CA -0.710 61.492 62.300 -0.163 0.000 0.838 197 V CB 0.940 32.709 31.823 -0.089 0.000 0.999 197 V HN 0.717 nan 8.190 nan 0.000 0.447 198 M N 3.151 122.494 119.600 -0.428 0.000 2.260 198 M HA 0.037 4.516 4.480 -0.001 0.000 0.348 198 M C 0.797 176.947 176.300 -0.251 0.000 1.342 198 M CA 0.731 55.725 55.300 -0.509 0.000 1.040 198 M CB 0.621 32.486 32.600 -1.226 0.000 1.810 198 M HN 0.660 nan 8.290 nan 0.000 0.453 199 S N 2.343 117.986 115.700 -0.095 0.000 2.414 199 S HA 0.120 4.589 4.470 -0.001 0.000 0.290 199 S C 1.196 175.890 174.600 0.158 0.000 1.160 199 S CA -0.484 57.742 58.200 0.044 0.000 1.069 199 S CB 0.395 63.625 63.200 0.049 0.000 1.012 199 S HN 0.696 nan 8.310 nan 0.000 0.510 200 S N 4.527 120.387 115.700 0.266 0.000 2.348 200 S HA -0.128 4.342 4.470 -0.001 0.000 0.221 200 S C 1.535 176.279 174.600 0.239 0.000 1.033 200 S CA 1.589 60.001 58.200 0.354 0.000 1.010 200 S CB -0.372 63.083 63.200 0.425 0.000 0.891 200 S HN 0.889 nan 8.310 nan 0.000 0.442 201 D N 2.020 122.575 120.400 0.258 0.000 2.126 201 D HA -0.175 4.465 4.640 -0.001 0.000 0.190 201 D C 1.398 177.932 176.300 0.390 0.000 1.001 201 D CA 1.203 55.436 54.000 0.387 0.000 0.841 201 D CB -0.674 40.309 40.800 0.306 0.000 0.949 201 D HN 0.305 nan 8.370 nan 0.000 0.446 202 N N 0.384 119.237 118.700 0.255 0.000 2.381 202 N HA -0.074 4.665 4.740 -0.001 0.000 0.182 202 N C 1.992 177.647 175.510 0.243 0.000 1.025 202 N CA 0.249 53.440 53.050 0.234 0.000 0.888 202 N CB -0.196 38.386 38.487 0.157 0.000 0.965 202 N HN 0.132 nan 8.380 nan 0.000 0.438 203 V N 0.281 120.316 119.914 0.202 0.000 2.591 203 V HA -0.081 4.039 4.120 -0.001 0.000 0.249 203 V C 2.266 178.455 176.094 0.159 0.000 1.053 203 V CA 0.731 63.125 62.300 0.156 0.000 1.068 203 V CB -0.192 31.748 31.823 0.195 0.000 0.689 203 V HN 0.031 nan 8.190 nan 0.000 0.462 204 V N 0.701 120.685 119.914 0.115 0.000 2.261 204 V HA -0.248 3.872 4.120 -0.001 0.000 0.246 204 V C 2.774 178.988 176.094 0.199 0.000 1.047 204 V CA 2.031 64.311 62.300 -0.034 0.000 1.015 204 V CB -1.338 30.280 31.823 -0.342 0.000 0.642 204 V HN 0.532 nan 8.190 nan 0.000 0.446 205 A N -0.077 123.037 122.820 0.489 0.000 1.892 205 A HA -0.296 4.024 4.320 -0.001 0.000 0.218 205 A C 2.151 179.904 177.584 0.282 0.000 1.188 205 A CA 2.307 54.617 52.037 0.455 0.000 0.631 205 A CB -0.870 18.331 19.000 0.335 0.000 0.822 205 A HN 0.563 nan 8.150 nan 0.000 0.447 206 F N 0.533 120.526 119.950 0.072 0.000 2.120 206 F HA -0.199 4.327 4.527 -0.000 0.000 0.300 206 F C 1.907 177.659 175.800 -0.080 0.000 1.095 206 F CA 1.987 59.948 58.000 -0.065 0.000 1.249 206 F CB -0.180 38.772 39.000 -0.080 0.000 0.995 206 F HN 0.159 nan 8.300 nan 0.000 0.480 207 L N -1.325 119.942 121.223 0.074 0.000 2.093 207 L HA -0.227 4.112 4.340 -0.001 0.000 0.208 207 L C 2.336 179.219 176.870 0.020 0.000 1.085 207 L CA 1.299 56.087 54.840 -0.087 0.000 0.755 207 L CB -0.959 40.999 42.059 -0.168 0.000 0.904 207 L HN 0.219 nan 8.230 nan 0.000 0.435 208 Y N -0.014 120.307 120.300 0.034 0.000 2.114 208 Y HA -0.309 4.241 4.550 -0.001 0.000 0.284 208 Y C 2.744 178.610 175.900 -0.056 0.000 1.143 208 Y CA 0.859 58.972 58.100 0.023 0.000 1.135 208 Y CB -0.212 38.296 38.460 0.080 0.000 0.980 208 Y HN 0.171 nan 8.280 nan 0.000 0.499 209 A N 0.302 123.163 122.820 0.068 0.000 1.917 209 A HA -0.311 4.009 4.320 -0.001 0.000 0.219 209 A C 2.352 179.845 177.584 -0.152 0.000 1.182 209 A CA 2.059 54.035 52.037 -0.102 0.000 0.633 209 A CB -1.348 17.523 19.000 -0.214 0.000 0.819 209 A HN 0.509 nan 8.150 nan 0.000 0.448 210 A N -0.328 122.383 122.820 -0.182 0.000 1.865 210 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 210 A C 2.190 179.769 177.584 -0.009 0.000 1.191 210 A CA 1.655 53.634 52.037 -0.096 0.000 0.623 210 A CB -0.745 18.267 19.000 0.021 0.000 0.826 210 A HN 0.494 nan 8.150 nan 0.000 0.444 211 L N -0.074 121.168 121.223 0.032 0.000 1.978 211 L HA -0.278 4.062 4.340 -0.001 0.000 0.218 211 L C 2.549 179.376 176.870 -0.072 0.000 1.075 211 L CA 1.922 56.737 54.840 -0.041 0.000 0.767 211 L CB -0.738 41.334 42.059 0.021 0.000 0.890 211 L HN 0.447 nan 8.230 nan 0.000 0.434 212 I N -0.089 120.427 120.570 -0.090 0.000 2.181 212 I HA -0.346 3.824 4.170 -0.001 0.000 0.247 212 I C 1.553 177.525 176.117 -0.241 0.000 1.081 212 I CA 1.858 63.033 61.300 -0.209 0.000 1.340 212 I CB -0.823 37.008 38.000 -0.282 0.000 1.036 212 I HN 0.410 nan 8.210 nan 0.000 0.417 213 N N 1.358 119.958 118.700 -0.167 0.000 2.484 213 N HA 0.119 4.858 4.740 -0.001 0.000 0.245 213 N C 0.656 176.136 175.510 -0.050 0.000 1.184 213 N CA 0.547 53.532 53.050 -0.109 0.000 0.884 213 N CB -0.368 38.071 38.487 -0.082 0.000 1.182 213 N HN 0.412 nan 8.380 nan 0.000 0.493 214 G N 0.787 109.552 108.800 -0.058 0.000 2.350 214 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.298 214 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.298 214 G C -0.653 174.233 174.900 -0.022 0.000 1.037 214 G CA 0.100 45.179 45.100 -0.036 0.000 1.074 214 G HN 0.538 nan 8.290 nan 0.000 0.511 215 E N -0.951 119.222 120.200 -0.044 0.000 2.241 215 E HA 0.477 4.826 4.350 -0.001 0.000 0.263 215 E C 0.861 177.283 176.600 -0.296 0.000 0.882 215 E CA -0.889 55.501 56.400 -0.018 0.000 0.769 215 E CB 1.176 30.957 29.700 0.135 0.000 1.185 215 E HN 0.456 nan 8.360 nan 0.000 0.415 216 R N 2.291 122.573 120.500 -0.363 0.000 2.555 216 R HA 0.057 4.396 4.340 -0.001 0.000 0.312 216 R C 1.632 177.514 176.300 -0.698 0.000 0.938 216 R CA -0.202 55.479 56.100 -0.699 0.000 1.112 216 R CB 0.204 30.285 30.300 -0.366 0.000 1.535 216 R HN 0.642 nan 8.270 nan 0.000 0.525 217 W N 2.347 123.410 121.300 -0.395 0.000 2.303 217 W HA -0.242 4.417 4.660 -0.001 0.000 0.287 217 W C 0.619 177.020 176.519 -0.196 0.000 1.213 217 W CA 0.898 58.111 57.345 -0.221 0.000 1.203 217 W CB -0.926 28.478 29.460 -0.093 0.000 1.136 217 W HN 0.080 nan 8.180 nan 0.000 0.547 218 F N 0.830 120.186 119.950 -0.989 0.000 2.692 218 F HA 0.541 5.068 4.527 -0.001 0.000 0.303 218 F C -0.137 175.365 175.800 -0.496 0.000 1.114 218 F CA -1.372 56.049 58.000 -0.965 0.000 1.361 218 F CB -1.240 36.891 39.000 -1.448 0.000 1.063 218 F HN -0.280 nan 8.300 nan 0.000 0.550 219 V N 1.400 120.991 119.914 -0.538 0.000 2.409 219 V HA 0.601 4.720 4.120 -0.001 0.000 0.291 219 V C 0.003 175.973 176.094 -0.205 0.000 1.020 219 V CA -0.261 61.844 62.300 -0.324 0.000 0.848 219 V CB 1.076 32.665 31.823 -0.390 0.000 0.990 219 V HN 0.409 nan 8.190 nan 0.000 0.430 220 T N 0.917 115.387 114.554 -0.139 0.000 2.900 220 T HA 0.428 4.777 4.350 -0.001 0.000 0.295 220 T C -0.415 174.235 174.700 -0.084 0.000 1.044 220 T CA -0.955 61.086 62.100 -0.097 0.000 0.995 220 T CB 1.704 70.528 68.868 -0.072 0.000 1.072 220 T HN 0.702 nan 8.240 nan 0.000 0.473 221 N N 2.213 120.872 118.700 -0.067 0.000 2.411 221 N HA 0.301 5.040 4.740 -0.001 0.000 0.265 221 N C -0.698 174.779 175.510 -0.056 0.000 1.266 221 N CA 0.048 53.063 53.050 -0.057 0.000 0.889 221 N CB 0.235 38.696 38.487 -0.045 0.000 1.069 221 N HN 0.864 nan 8.380 nan 0.000 0.476 222 T N -0.128 114.390 114.554 -0.060 0.000 3.177 222 T HA 0.075 4.424 4.350 -0.001 0.000 0.398 222 T C -1.567 173.089 174.700 -0.073 0.000 1.697 222 T CA -0.736 61.328 62.100 -0.060 0.000 1.019 222 T CB 0.218 69.048 68.868 -0.063 0.000 1.762 222 T HN 0.765 nan 8.240 nan 0.000 0.486 223 S N 2.053 117.712 115.700 -0.068 0.000 2.556 223 S HA 0.862 5.332 4.470 -0.001 0.000 0.271 223 S C -1.340 173.218 174.600 -0.071 0.000 1.135 223 S CA -0.754 57.399 58.200 -0.078 0.000 0.858 223 S CB 1.811 64.969 63.200 -0.069 0.000 1.114 223 S HN 0.826 nan 8.310 nan 0.000 0.468 224 M N 3.337 122.889 119.600 -0.080 0.000 2.436 224 M HA 0.587 5.066 4.480 -0.001 0.000 0.331 224 M C -0.307 175.972 176.300 -0.034 0.000 1.135 224 M CA -0.393 54.874 55.300 -0.054 0.000 0.987 224 M CB 1.830 34.395 32.600 -0.059 0.000 1.687 224 M HN 0.780 nan 8.290 nan 0.000 0.445 225 S N 3.471 119.169 115.700 -0.004 0.000 2.632 225 S HA 0.286 4.756 4.470 -0.001 0.000 0.271 225 S C 0.869 175.498 174.600 0.048 0.000 1.260 225 S CA -0.922 57.282 58.200 0.008 0.000 1.010 225 S CB 1.256 64.463 63.200 0.011 0.000 0.965 225 S HN 0.947 nan 8.310 nan 0.000 0.534 226 L N 0.753 122.002 121.223 0.044 0.000 2.081 226 L HA -0.185 4.155 4.340 -0.001 0.000 0.212 226 L C 2.675 179.619 176.870 0.124 0.000 1.080 226 L CA 1.807 56.703 54.840 0.093 0.000 0.754 226 L CB -0.422 41.674 42.059 0.062 0.000 0.893 226 L HN 0.944 nan 8.230 nan 0.000 0.433 227 E N -0.894 119.352 120.200 0.075 0.000 2.007 227 E HA -0.253 4.096 4.350 -0.001 0.000 0.203 227 E C 2.136 178.776 176.600 0.066 0.000 1.020 227 E CA 1.907 58.344 56.400 0.061 0.000 0.845 227 E CB -0.140 29.584 29.700 0.039 0.000 0.779 227 E HN 0.427 nan 8.360 nan 0.000 0.466 228 S N -0.417 115.317 115.700 0.056 0.000 2.444 228 S HA -0.283 4.187 4.470 -0.001 0.000 0.225 228 S C 1.676 176.315 174.600 0.066 0.000 1.042 228 S CA 1.730 59.959 58.200 0.048 0.000 1.132 228 S CB -0.827 62.389 63.200 0.026 0.000 1.099 228 S HN 0.418 nan 8.310 nan 0.000 0.417 229 Y N 2.683 122.978 120.300 -0.009 0.000 2.073 229 Y HA -0.363 4.187 4.550 -0.001 0.000 0.270 229 Y C 2.031 178.006 175.900 0.125 0.000 1.226 229 Y CA 2.268 60.376 58.100 0.013 0.000 1.117 229 Y CB -1.089 37.339 38.460 -0.053 0.000 0.939 229 Y HN 0.372 nan 8.280 nan 0.000 0.504 230 N N -1.060 117.666 118.700 0.043 0.000 2.091 230 N HA -0.240 4.500 4.740 -0.001 0.000 0.193 230 N C 1.558 177.036 175.510 -0.054 0.000 1.021 230 N CA 1.775 54.827 53.050 0.004 0.000 0.862 230 N CB -0.271 38.268 38.487 0.087 0.000 1.018 230 N HN 0.463 nan 8.380 nan 0.000 0.429 231 T N 0.236 114.782 114.554 -0.013 0.000 2.520 231 T HA -0.222 4.127 4.350 -0.001 0.000 0.258 231 T C 1.273 175.964 174.700 -0.016 0.000 1.125 231 T CA 1.367 63.467 62.100 -0.001 0.000 1.206 231 T CB -0.884 68.002 68.868 0.031 0.000 0.864 231 T HN 0.460 nan 8.240 nan 0.000 0.400 232 W N 2.201 123.378 121.300 -0.206 0.000 2.275 232 W HA -0.318 4.342 4.660 -0.001 0.000 0.321 232 W C 2.569 178.924 176.519 -0.273 0.000 1.269 232 W CA 2.233 59.438 57.345 -0.233 0.000 1.274 232 W CB -0.819 28.468 29.460 -0.288 0.000 1.141 232 W HN 0.373 nan 8.180 nan 0.000 0.493 233 A N 0.261 122.942 122.820 -0.231 0.000 1.881 233 A HA -0.352 3.968 4.320 -0.001 0.000 0.219 233 A C 1.951 179.404 177.584 -0.219 0.000 1.215 233 A CA 2.581 54.438 52.037 -0.301 0.000 0.648 233 A CB -1.197 17.646 19.000 -0.261 0.000 0.832 233 A HN 0.389 nan 8.150 nan 0.000 0.455 234 K N -1.766 118.545 120.400 -0.147 0.000 2.442 234 K HA -0.079 4.241 4.320 -0.001 0.000 0.199 234 K C 1.726 178.236 176.600 -0.149 0.000 1.044 234 K CA 1.416 57.638 56.287 -0.108 0.000 0.941 234 K CB -0.136 32.326 32.500 -0.063 0.000 0.759 234 K HN 0.525 nan 8.250 nan 0.000 0.472 235 T N -0.773 113.631 114.554 -0.249 0.000 3.023 235 T HA 0.081 4.431 4.350 -0.001 0.000 0.249 235 T C 0.324 174.824 174.700 -0.333 0.000 1.050 235 T CA 0.386 62.334 62.100 -0.254 0.000 1.088 235 T CB 0.136 68.866 68.868 -0.230 0.000 0.946 235 T HN 0.198 nan 8.240 nan 0.000 0.480 236 N N 0.812 119.194 118.700 -0.529 0.000 2.275 236 N HA 0.274 5.014 4.740 -0.001 0.000 0.236 236 N C -0.325 175.089 175.510 -0.160 0.000 1.154 236 N CA -0.082 52.699 53.050 -0.447 0.000 0.866 236 N CB 0.689 38.630 38.487 -0.910 0.000 1.093 236 N HN -0.038 nan 8.380 nan 0.000 0.515 237 S N 0.226 115.840 115.700 -0.144 0.000 3.791 237 S HA -0.195 4.274 4.470 -0.001 0.000 0.393 237 S C -0.833 173.648 174.600 -0.198 0.000 0.936 237 S CA 0.375 58.494 58.200 -0.134 0.000 1.234 237 S CB -1.683 61.416 63.200 -0.168 0.000 0.891 237 S HN 0.350 nan 8.310 nan 0.000 0.519 238 F N 1.518 121.373 119.950 -0.159 0.000 2.529 238 F HA 0.444 4.971 4.527 -0.001 0.000 0.320 238 F C 1.169 176.976 175.800 0.012 0.000 1.118 238 F CA -0.459 57.520 58.000 -0.035 0.000 0.915 238 F CB 1.449 40.472 39.000 0.038 0.000 1.161 238 F HN 0.222 nan 8.300 nan 0.000 0.445 239 T N -0.675 113.980 114.554 0.168 0.000 2.716 239 T HA 0.065 4.415 4.350 -0.001 0.000 0.335 239 T C -0.071 174.762 174.700 0.221 0.000 1.081 239 T CA -0.522 61.667 62.100 0.148 0.000 1.073 239 T CB 0.642 69.589 68.868 0.131 0.000 0.993 239 T HN 0.635 nan 8.240 nan 0.000 0.547 240 E N -0.549 119.755 120.200 0.173 0.000 2.212 240 E HA 0.508 4.857 4.350 -0.001 0.000 0.270 240 E C -0.733 175.992 176.600 0.209 0.000 0.956 240 E CA -0.732 55.786 56.400 0.198 0.000 0.825 240 E CB 0.981 30.755 29.700 0.122 0.000 1.167 240 E HN 0.493 nan 8.360 nan 0.000 0.400 241 L N 2.858 124.226 121.223 0.240 0.000 2.292 241 L HA 0.173 4.512 4.340 -0.001 0.000 0.284 241 L C 1.113 178.062 176.870 0.133 0.000 1.065 241 L CA -0.074 54.869 54.840 0.171 0.000 0.806 241 L CB 1.292 43.417 42.059 0.110 0.000 1.175 241 L HN 0.705 nan 8.230 nan 0.000 0.431 242 S N 0.534 116.307 115.700 0.121 0.000 2.444 242 S HA 0.055 4.524 4.470 -0.001 0.000 0.223 242 S C 0.661 175.315 174.600 0.089 0.000 1.054 242 S CA 0.254 58.513 58.200 0.097 0.000 0.947 242 S CB 0.283 63.536 63.200 0.088 0.000 0.850 242 S HN 0.609 nan 8.310 nan 0.000 0.527 243 S N 1.472 117.235 115.700 0.106 0.000 2.672 243 S HA 0.428 4.898 4.470 -0.001 0.000 0.291 243 S C 0.447 175.129 174.600 0.136 0.000 1.145 243 S CA -0.074 58.187 58.200 0.101 0.000 1.013 243 S CB 1.222 64.476 63.200 0.091 0.000 1.017 243 S HN 0.432 nan 8.310 nan 0.000 0.487 244 T N 0.022 114.635 114.554 0.100 0.000 3.118 244 T HA -0.096 4.253 4.350 -0.001 0.000 0.269 244 T C 0.799 175.630 174.700 0.219 0.000 1.166 244 T CA 0.856 63.019 62.100 0.106 0.000 1.073 244 T CB -0.689 68.204 68.868 0.041 0.000 0.884 244 T HN 0.711 nan 8.240 nan 0.000 0.550 245 D N 1.628 122.143 120.400 0.192 0.000 1.434 245 D HA 0.038 4.677 4.640 -0.001 0.000 0.279 245 D C 2.172 178.615 176.300 0.238 0.000 1.198 245 D CA 1.233 55.331 54.000 0.164 0.000 1.010 245 D CB -0.301 40.562 40.800 0.104 0.000 1.776 245 D HN 0.358 nan 8.370 nan 0.000 0.555 246 A N -0.139 122.737 122.820 0.093 0.000 1.353 246 A HA -0.341 3.979 4.320 -0.001 0.000 0.335 246 A C 1.720 179.181 177.584 -0.205 0.000 4.268 246 A CA 3.053 55.019 52.037 -0.119 0.000 1.094 246 A CB -2.223 16.596 19.000 -0.303 0.000 1.462 246 A HN 0.452 nan 8.150 nan 0.000 0.720 247 F N 1.894 121.875 119.950 0.052 0.000 2.802 247 F HA 0.102 4.629 4.527 -0.001 0.000 0.300 247 F C 2.478 178.241 175.800 -0.062 0.000 1.168 247 F CA 1.021 59.040 58.000 0.032 0.000 1.433 247 F CB -0.780 38.385 39.000 0.275 0.000 1.115 247 F HN 0.452 nan 8.300 nan 0.000 0.582 248 S N 0.501 116.277 115.700 0.126 0.000 2.372 248 S HA -0.378 4.091 4.470 -0.001 0.000 0.227 248 S C 2.043 176.623 174.600 -0.033 0.000 1.044 248 S CA 1.463 59.694 58.200 0.050 0.000 1.050 248 S CB -0.744 62.479 63.200 0.039 0.000 0.901 248 S HN 0.406 nan 8.310 nan 0.000 0.447 249 M N 2.862 122.423 119.600 -0.065 0.000 2.399 249 M HA -0.094 4.386 4.480 -0.001 0.000 0.263 249 M C 1.987 178.179 176.300 -0.179 0.000 1.067 249 M CA 1.777 57.015 55.300 -0.103 0.000 1.084 249 M CB -1.462 31.072 32.600 -0.109 0.000 1.252 249 M HN 0.399 nan 8.290 nan 0.000 0.454 250 L N 0.125 121.161 121.223 -0.310 0.000 2.043 250 L HA -0.199 4.140 4.340 -0.001 0.000 0.212 250 L C 2.590 179.074 176.870 -0.643 0.000 1.075 250 L CA 1.440 55.943 54.840 -0.562 0.000 0.752 250 L CB -1.533 39.956 42.059 -0.949 0.000 0.891 250 L HN 0.601 nan 8.230 nan 0.000 0.432 251 A N -0.084 122.402 122.820 -0.557 0.000 2.032 251 A HA -0.203 4.117 4.320 -0.001 0.000 0.221 251 A C 2.467 180.010 177.584 -0.068 0.000 1.165 251 A CA 2.043 53.989 52.037 -0.151 0.000 0.645 251 A CB -0.596 18.445 19.000 0.067 0.000 0.807 251 A HN 0.469 nan 8.150 nan 0.000 0.453 252 A N -0.423 122.339 122.820 -0.097 0.000 1.844 252 A HA 0.000 4.320 4.320 -0.001 0.000 0.212 252 A C 2.047 179.599 177.584 -0.054 0.000 1.221 252 A CA 1.445 53.450 52.037 -0.052 0.000 0.607 252 A CB -0.508 18.466 19.000 -0.044 0.000 0.878 252 A HN 0.439 nan 8.150 nan 0.000 0.451 253 K N -0.040 120.312 120.400 -0.079 0.000 2.293 253 K HA -0.191 4.128 4.320 -0.001 0.000 0.204 253 K C 1.277 177.849 176.600 -0.048 0.000 1.045 253 K CA 1.964 58.217 56.287 -0.057 0.000 0.933 253 K CB -0.176 32.279 32.500 -0.075 0.000 0.736 253 K HN 0.637 nan 8.250 nan 0.000 0.463 254 T N -5.270 109.251 114.554 -0.054 0.000 3.058 254 T HA 0.260 4.610 4.350 -0.001 0.000 0.278 254 T C 1.224 175.934 174.700 0.016 0.000 0.974 254 T CA 0.529 62.623 62.100 -0.009 0.000 0.893 254 T CB 0.700 69.593 68.868 0.041 0.000 1.138 254 T HN 0.306 nan 8.240 nan 0.000 0.529 255 G N 1.724 110.528 108.800 0.007 0.000 2.413 255 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.259 255 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.259 255 G C 0.207 175.132 174.900 0.040 0.000 1.003 255 G CA 0.612 45.721 45.100 0.015 0.000 0.629 255 G HN 0.672 nan 8.290 nan 0.000 0.548 256 Q N 1.115 120.964 119.800 0.083 0.000 2.288 256 Q HA 0.517 4.856 4.340 -0.001 0.000 0.254 256 Q C 0.691 176.800 176.000 0.182 0.000 0.932 256 Q CA 0.555 56.415 55.803 0.095 0.000 0.902 256 Q CB 1.532 30.309 28.738 0.065 0.000 1.203 256 Q HN 0.726 nan 8.270 nan 0.000 0.415 257 S N -0.008 115.741 115.700 0.082 0.000 2.654 257 S HA 0.344 4.813 4.470 -0.001 0.000 0.283 257 S C 1.295 175.884 174.600 -0.018 0.000 1.180 257 S CA -0.808 57.446 58.200 0.089 0.000 1.021 257 S CB 1.096 64.313 63.200 0.029 0.000 1.018 257 S HN 0.337 nan 8.310 nan 0.000 0.532 258 V N 2.241 122.131 119.914 -0.040 0.000 2.215 258 V HA -0.264 3.856 4.120 -0.001 0.000 0.249 258 V C 2.736 178.673 176.094 -0.263 0.000 1.054 258 V CA 2.512 64.652 62.300 -0.268 0.000 1.012 258 V CB -1.271 30.365 31.823 -0.311 0.000 0.639 258 V HN 0.994 nan 8.190 nan 0.000 0.448 259 E N 0.801 120.894 120.200 -0.178 0.000 2.217 259 E HA -0.357 3.992 4.350 -0.001 0.000 0.219 259 E C 1.918 178.420 176.600 -0.164 0.000 1.070 259 E CA 2.312 58.622 56.400 -0.150 0.000 0.889 259 E CB -0.756 28.892 29.700 -0.086 0.000 0.768 259 E HN 0.696 nan 8.360 nan 0.000 0.465 260 K N 0.303 120.613 120.400 -0.150 0.000 2.365 260 K HA 0.049 4.369 4.320 -0.001 0.000 0.199 260 K C 2.343 178.830 176.600 -0.189 0.000 1.045 260 K CA 0.631 56.831 56.287 -0.145 0.000 0.962 260 K CB 0.009 32.441 32.500 -0.113 0.000 0.759 260 K HN 0.160 nan 8.250 nan 0.000 0.469 261 L N 0.264 121.329 121.223 -0.263 0.000 2.221 261 L HA 0.007 4.347 4.340 -0.001 0.000 0.202 261 L C 2.082 178.741 176.870 -0.351 0.000 1.074 261 L CA 0.390 55.043 54.840 -0.312 0.000 0.795 261 L CB -0.401 41.387 42.059 -0.452 0.000 0.960 261 L HN 0.087 nan 8.230 nan 0.000 0.458 262 L N 0.209 121.176 121.223 -0.426 0.000 2.129 262 L HA -0.262 4.078 4.340 -0.001 0.000 0.212 262 L C 2.130 178.823 176.870 -0.295 0.000 1.087 262 L CA 1.490 56.011 54.840 -0.531 0.000 0.757 262 L CB -0.704 41.017 42.059 -0.562 0.000 0.896 262 L HN 0.354 nan 8.230 nan 0.000 0.434 263 D N -0.224 120.028 120.400 -0.247 0.000 2.103 263 D HA -0.132 4.507 4.640 -0.001 0.000 0.199 263 D C 2.265 178.414 176.300 -0.252 0.000 0.978 263 D CA 1.336 55.200 54.000 -0.228 0.000 0.829 263 D CB 0.171 40.870 40.800 -0.169 0.000 0.981 263 D HN 0.056 nan 8.370 nan 0.000 0.464 264 S N -0.252 115.316 115.700 -0.219 0.000 2.368 264 S HA -0.204 4.265 4.470 -0.001 0.000 0.226 264 S C 2.107 176.561 174.600 -0.244 0.000 1.044 264 S CA 1.194 59.277 58.200 -0.194 0.000 1.062 264 S CB -0.477 62.641 63.200 -0.137 0.000 0.931 264 S HN 0.336 nan 8.310 nan 0.000 0.440 265 I N 1.086 121.488 120.570 -0.280 0.000 2.074 265 I HA -0.274 3.895 4.170 -0.001 0.000 0.238 265 I C 2.238 178.124 176.117 -0.384 0.000 1.037 265 I CA 1.429 62.566 61.300 -0.273 0.000 1.301 265 I CB -0.704 37.139 38.000 -0.262 0.000 1.016 265 I HN 0.166 nan 8.210 nan 0.000 0.400 266 V N 0.678 120.167 119.914 -0.708 0.000 2.282 266 V HA -0.317 3.803 4.120 -0.001 0.000 0.249 266 V C 2.556 178.422 176.094 -0.381 0.000 1.057 266 V CA 1.966 63.673 62.300 -0.988 0.000 1.032 266 V CB -0.893 30.228 31.823 -1.169 0.000 0.645 266 V HN 0.377 nan 8.190 nan 0.000 0.447 267 R N -0.136 120.212 120.500 -0.254 0.000 2.080 267 R HA -0.127 4.212 4.340 -0.001 0.000 0.236 267 R C 2.268 178.571 176.300 0.005 0.000 1.137 267 R CA 1.640 57.680 56.100 -0.100 0.000 0.943 267 R CB -0.638 29.610 30.300 -0.087 0.000 0.846 267 R HN 0.430 nan 8.270 nan 0.000 0.431 268 L N 0.863 122.089 121.223 0.005 0.000 2.362 268 L HA -0.107 4.233 4.340 -0.001 0.000 0.219 268 L C 1.781 178.811 176.870 0.267 0.000 1.134 268 L CA 0.611 55.563 54.840 0.187 0.000 0.807 268 L CB -0.562 41.569 42.059 0.120 0.000 0.927 268 L HN 0.187 nan 8.230 nan 0.000 0.447 269 N N 0.489 119.305 118.700 0.194 0.000 2.651 269 N HA -0.146 4.593 4.740 -0.001 0.000 0.193 269 N C 0.603 176.256 175.510 0.238 0.000 1.149 269 N CA 0.898 54.127 53.050 0.297 0.000 0.933 269 N CB 0.212 39.010 38.487 0.519 0.000 0.974 269 N HN 0.059 nan 8.380 nan 0.000 0.448 270 K N -0.044 120.472 120.400 0.194 0.000 3.165 270 K HA 0.330 4.649 4.320 -0.001 0.000 0.206 270 K C -0.356 176.318 176.600 0.125 0.000 1.123 270 K CA 0.069 56.441 56.287 0.142 0.000 0.978 270 K CB 0.508 33.087 32.500 0.132 0.000 0.749 270 K HN 0.164 nan 8.250 nan 0.000 0.454 271 G N 0.714 109.584 108.800 0.118 0.000 2.697 271 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.686 271 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.686 271 G C -0.278 174.838 174.900 0.360 0.000 1.179 271 G CA -0.957 44.197 45.100 0.090 0.000 0.765 271 G HN 0.051 nan 8.290 nan 0.000 0.649 272 F N 2.134 122.197 119.950 0.188 0.000 2.692 272 F HA 0.344 4.870 4.527 -0.001 0.000 0.303 272 F C 2.380 178.293 175.800 0.188 0.000 1.114 272 F CA 0.357 58.539 58.000 0.304 0.000 1.361 272 F CB -0.339 38.902 39.000 0.403 0.000 1.063 272 F HN 1.721 nan 8.300 nan 0.000 0.550 273 G N 0.817 109.786 108.800 0.282 0.000 2.826 273 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.235 273 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.235 273 G C 1.436 176.393 174.900 0.096 0.000 1.159 273 G CA 0.722 45.916 45.100 0.157 0.000 0.756 273 G HN 0.846 nan 8.290 nan 0.000 0.525 274 G N -1.275 107.576 108.800 0.084 0.000 4.476 274 G HA2 0.360 4.319 3.960 -0.001 0.000 0.169 274 G HA3 0.360 4.319 3.960 -0.001 0.000 0.169 274 G C 0.413 175.289 174.900 -0.039 0.000 0.802 274 G CA 0.599 45.709 45.100 0.017 0.000 0.782 274 G HN 0.708 nan 8.290 nan 0.000 0.461 275 R N 0.564 121.007 120.500 -0.095 0.000 2.531 275 R HA 0.756 5.096 4.340 -0.001 0.000 0.260 275 R C 0.272 176.626 176.300 0.091 0.000 1.144 275 R CA 0.490 56.377 56.100 -0.355 0.000 1.171 275 R CB 0.879 30.351 30.300 -1.380 0.000 1.199 275 R HN 0.281 nan 8.270 nan 0.000 0.594 276 T N -2.553 112.076 114.554 0.125 0.000 2.821 276 T HA 0.619 4.969 4.350 -0.001 0.000 0.306 276 T C -0.729 174.325 174.700 0.590 0.000 1.313 276 T CA -0.845 61.558 62.100 0.505 0.000 1.012 276 T CB 1.029 70.068 68.868 0.284 0.000 1.298 276 T HN 0.336 nan 8.240 nan 0.000 0.502 277 I N 2.251 123.202 120.570 0.635 0.000 2.478 277 I HA 0.364 4.533 4.170 -0.001 0.000 0.287 277 I C 0.184 176.541 176.117 0.401 0.000 1.042 277 I CA -1.125 60.462 61.300 0.477 0.000 1.067 277 I CB 1.665 39.839 38.000 0.290 0.000 1.233 277 I HN 0.813 nan 8.210 nan 0.000 0.431 278 L N 5.213 126.559 121.223 0.206 0.000 3.839 278 L HA -0.358 3.982 4.340 -0.001 0.000 0.416 278 L C 0.983 177.954 176.870 0.169 0.000 1.195 278 L CA 0.657 55.570 54.840 0.122 0.000 0.946 278 L CB -1.735 40.316 42.059 -0.013 0.000 1.891 278 L HN 0.992 nan 8.230 nan 0.000 0.963 279 S N -3.885 111.916 115.700 0.168 0.000 2.596 279 S HA -0.225 4.245 4.470 -0.001 0.000 0.260 279 S C 0.278 174.907 174.600 0.049 0.000 1.282 279 S CA 1.308 59.545 58.200 0.063 0.000 1.357 279 S CB -0.878 62.286 63.200 -0.060 0.000 1.674 279 S HN 0.526 nan 8.310 nan 0.000 0.641 280 Y N 0.931 121.411 120.300 0.301 0.000 2.309 280 Y HA 0.477 5.026 4.550 -0.001 0.000 0.327 280 Y C 1.663 177.772 175.900 0.347 0.000 1.172 280 Y CA 0.695 58.978 58.100 0.304 0.000 1.280 280 Y CB 0.746 39.451 38.460 0.409 0.000 1.234 280 Y HN 0.158 nan 8.280 nan 0.000 0.512 281 G N 0.710 109.658 108.800 0.247 0.000 2.744 281 G HA2 0.080 4.040 3.960 -0.001 0.000 0.211 281 G HA3 0.080 4.040 3.960 -0.001 0.000 0.211 281 G C 0.175 174.631 174.900 -0.741 0.000 1.146 281 G CA 0.490 45.615 45.100 0.042 0.000 0.787 281 G HN 0.549 nan 8.290 nan 0.000 0.534 282 S N -1.025 114.276 115.700 -0.665 0.000 2.810 282 S HA 0.708 5.177 4.470 -0.001 0.000 0.315 282 S C -0.531 173.738 174.600 -0.552 0.000 1.138 282 S CA -0.872 56.739 58.200 -0.982 0.000 0.889 282 S CB 1.448 64.412 63.200 -0.393 0.000 1.236 282 S HN -0.010 nan 8.310 nan 0.000 0.548 283 L N 0.666 121.724 121.223 -0.275 0.000 2.439 283 L HA 0.469 4.809 4.340 -0.001 0.000 0.269 283 L C -0.055 176.551 176.870 -0.440 0.000 1.179 283 L CA -0.379 54.359 54.840 -0.170 0.000 0.828 283 L CB 0.941 43.033 42.059 0.056 0.000 1.106 283 L HN 0.872 nan 8.230 nan 0.000 0.467 284 C N 2.782 121.530 119.300 -0.920 0.000 2.547 284 C HA 0.505 4.964 4.460 -0.001 0.000 0.313 284 C C -0.096 174.577 174.990 -0.527 0.000 1.191 284 C CA -0.624 57.905 59.018 -0.815 0.000 1.474 284 C CB 1.149 28.168 27.740 -1.202 0.000 2.081 284 C HN 0.936 nan 8.230 nan 0.000 0.476 285 D N 2.752 123.022 120.400 -0.216 0.000 2.720 285 D HA 0.099 4.739 4.640 -0.001 0.000 0.285 285 D C 0.627 176.937 176.300 0.016 0.000 1.359 285 D CA -0.041 53.934 54.000 -0.041 0.000 0.818 285 D CB -0.084 40.686 40.800 -0.050 0.000 1.108 285 D HN 0.684 nan 8.370 nan 0.000 0.474 286 E N -0.143 120.076 120.200 0.032 0.000 2.481 286 E HA 0.087 4.437 4.350 -0.001 0.000 0.195 286 E C -0.267 176.179 176.600 -0.256 0.000 1.047 286 E CA 0.281 56.589 56.400 -0.153 0.000 0.867 286 E CB 0.286 29.802 29.700 -0.306 0.000 0.858 286 E HN 0.309 nan 8.360 nan 0.000 0.513 287 F N 0.563 120.536 119.950 0.038 0.000 2.470 287 F HA 0.267 4.793 4.527 -0.001 0.000 0.329 287 F C 0.894 176.737 175.800 0.072 0.000 1.072 287 F CA -1.000 57.040 58.000 0.068 0.000 0.989 287 F CB 1.371 40.443 39.000 0.120 0.000 1.193 287 F HN -0.338 nan 8.300 nan 0.000 0.481 288 T N -1.336 113.349 114.554 0.219 0.000 2.912 288 T HA 0.405 4.755 4.350 -0.001 0.000 0.288 288 T C -2.373 172.389 174.700 0.103 0.000 1.030 288 T CA -2.386 59.795 62.100 0.135 0.000 1.020 288 T CB 2.107 71.013 68.868 0.063 0.000 1.056 288 T HN 0.180 nan 8.240 nan 0.000 0.480 289 P HA -0.179 nan 4.420 nan 0.000 0.218 289 P C 1.654 178.928 177.300 -0.044 0.000 1.154 289 P CA 1.511 64.566 63.100 -0.075 0.000 0.872 289 P CB -0.202 31.295 31.700 -0.340 0.000 0.790 290 T N -0.524 114.011 114.554 -0.032 0.000 2.665 290 T HA -0.202 4.148 4.350 -0.001 0.000 0.268 290 T C 1.581 176.295 174.700 0.023 0.000 1.035 290 T CA 1.617 63.709 62.100 -0.013 0.000 1.151 290 T CB -0.698 68.166 68.868 -0.006 0.000 0.862 290 T HN 0.388 nan 8.240 nan 0.000 0.438 291 E N 0.433 120.670 120.200 0.061 0.000 2.051 291 E HA -0.087 4.262 4.350 -0.001 0.000 0.192 291 E C 2.415 179.082 176.600 0.110 0.000 0.991 291 E CA 1.056 57.517 56.400 0.103 0.000 0.799 291 E CB -0.400 29.400 29.700 0.167 0.000 0.748 291 E HN 0.262 nan 8.360 nan 0.000 0.449 292 V N 1.897 121.877 119.914 0.110 0.000 2.332 292 V HA -0.275 3.845 4.120 -0.001 0.000 0.248 292 V C 2.318 178.424 176.094 0.021 0.000 1.055 292 V CA 1.677 64.013 62.300 0.060 0.000 1.038 292 V CB -0.476 31.380 31.823 0.055 0.000 0.651 292 V HN 0.249 nan 8.190 nan 0.000 0.450 293 I N -0.714 119.860 120.570 0.006 0.000 2.202 293 I HA -0.233 3.936 4.170 -0.001 0.000 0.242 293 I C 2.739 178.866 176.117 0.016 0.000 1.091 293 I CA 1.644 62.938 61.300 -0.010 0.000 1.368 293 I CB -0.362 37.617 38.000 -0.035 0.000 1.058 293 I HN 0.153 nan 8.210 nan 0.000 0.410 294 R N 0.256 120.772 120.500 0.026 0.000 2.090 294 R HA -0.113 4.227 4.340 -0.001 0.000 0.228 294 R C 2.386 178.718 176.300 0.053 0.000 1.110 294 R CA 1.234 57.355 56.100 0.036 0.000 0.973 294 R CB -0.022 30.299 30.300 0.034 0.000 0.869 294 R HN 0.378 nan 8.270 nan 0.000 0.440 295 Q N -0.876 118.963 119.800 0.065 0.000 2.062 295 Q HA -0.036 4.304 4.340 -0.001 0.000 0.196 295 Q C 0.480 176.530 176.000 0.083 0.000 0.967 295 Q CA 0.664 56.514 55.803 0.080 0.000 0.832 295 Q CB 0.156 28.955 28.738 0.103 0.000 0.899 295 Q HN 0.188 nan 8.270 nan 0.000 0.442 296 M N 0.093 119.728 119.600 0.058 0.000 2.036 296 M HA -0.006 4.473 4.480 -0.001 0.000 0.276 296 M C -0.153 176.255 176.300 0.180 0.000 1.262 296 M CA -0.153 55.182 55.300 0.059 0.000 1.097 296 M CB -0.512 32.042 32.600 -0.076 0.000 1.386 296 M HN 0.102 nan 8.290 nan 0.000 0.482 297 Y N 1.213 121.509 120.300 -0.006 0.000 2.736 297 Y HA 0.263 4.813 4.550 -0.000 0.000 0.403 297 Y C 1.174 177.066 175.900 -0.012 0.000 1.421 297 Y CA 0.377 58.472 58.100 -0.009 0.000 1.925 297 Y CB -2.108 36.344 38.460 -0.013 0.000 1.356 297 Y HN 0.638 nan 8.280 nan 0.000 0.442 298 G N -0.540 108.339 108.800 0.131 0.000 2.338 298 G HA2 0.401 4.360 3.960 -0.001 0.000 0.295 298 G HA3 0.401 4.360 3.960 -0.001 0.000 0.295 298 G C -0.517 174.410 174.900 0.046 0.000 1.461 298 G CA -0.554 44.587 45.100 0.068 0.000 0.817 298 G HN 0.588 nan 8.290 nan 0.000 0.556 299 V N 0.000 119.931 119.914 0.029 0.000 2.409 299 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 299 V CA 0.000 62.313 62.300 0.022 0.000 1.235 299 V CB 0.000 31.832 31.823 0.014 0.000 1.184 299 V HN 0.000 nan 8.190 nan 0.000 0.556