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 3nn1_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADREKLLTES GVYGTFATFQ MDHDWWDLPG ESRVISVAEV KGLVEQWSGK DATA SEQUENCE ILVESYLLRG LSDHADLMFR VHARTLSDTQ QFLSAFMGTR LGRHLTSGGL DATA SEQUENCE LHGVSKKPTY VAGFPESMKT ELQVNGESGS RPYAIVIPIK KDAEWWALDQ DATA SEQUENCE EARTALMQEH TQAALPYLKT VKRKLYHSTG LDDVDFITYF ETERLEDFHN DATA SEQUENCE LVRALQQVKE FRHNRRFGHP TLLGTMSPLD EILEKFAQ 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 0.000 177.573 177.584 -0.019 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 2 D N 0.559 120.948 120.400 -0.018 0.000 2.178 2 D HA -0.092 4.548 4.640 0.001 0.000 0.202 2 D C 1.850 178.133 176.300 -0.028 0.000 0.974 2 D CA 1.365 55.353 54.000 -0.019 0.000 0.841 2 D CB -0.269 40.522 40.800 -0.015 0.000 0.953 2 D HN 0.580 nan 8.370 nan 0.000 0.478 3 R N 1.160 121.641 120.500 -0.033 0.000 2.082 3 R HA -0.177 4.164 4.340 0.001 0.000 0.234 3 R C 1.905 178.167 176.300 -0.063 0.000 1.136 3 R CA 1.587 57.658 56.100 -0.048 0.000 0.935 3 R CB -0.120 30.155 30.300 -0.042 0.000 0.842 3 R HN 0.134 nan 8.270 nan 0.000 0.430 4 E N 0.110 120.283 120.200 -0.045 0.000 2.130 4 E HA -0.234 4.117 4.350 0.001 0.000 0.196 4 E C 2.070 178.640 176.600 -0.051 0.000 0.998 4 E CA 1.746 58.120 56.400 -0.044 0.000 0.806 4 E CB 0.065 29.751 29.700 -0.024 0.000 0.738 4 E HN 0.378 nan 8.360 nan 0.000 0.459 5 K N 0.382 120.757 120.400 -0.042 0.000 1.985 5 K HA -0.128 4.192 4.320 0.001 0.000 0.210 5 K C 2.218 178.787 176.600 -0.053 0.000 1.047 5 K CA 1.054 57.319 56.287 -0.037 0.000 0.932 5 K CB -0.207 32.279 32.500 -0.022 0.000 0.716 5 K HN 0.097 nan 8.250 nan 0.000 0.439 6 L N 0.992 122.179 121.223 -0.061 0.000 2.129 6 L HA -0.216 4.124 4.340 0.001 0.000 0.212 6 L C 2.185 178.933 176.870 -0.202 0.000 1.087 6 L CA 1.104 55.898 54.840 -0.076 0.000 0.757 6 L CB -0.331 41.700 42.059 -0.048 0.000 0.896 6 L HN 0.221 nan 8.230 nan 0.000 0.434 7 L N -1.121 119.952 121.223 -0.250 0.000 2.418 7 L HA -0.064 4.277 4.340 0.001 0.000 0.218 7 L C 2.188 178.962 176.870 -0.160 0.000 1.125 7 L CA 1.270 55.915 54.840 -0.325 0.000 0.835 7 L CB -0.373 41.546 42.059 -0.232 0.000 0.953 7 L HN 0.444 nan 8.230 nan 0.000 0.454 8 T N -5.867 108.628 114.554 -0.098 0.000 2.954 8 T HA 0.163 4.513 4.350 0.001 0.000 0.252 8 T C 0.696 175.371 174.700 -0.041 0.000 0.983 8 T CA -0.403 61.664 62.100 -0.055 0.000 0.941 8 T CB 0.247 69.096 68.868 -0.033 0.000 1.141 8 T HN 0.071 nan 8.240 nan 0.000 0.500 9 E N 2.872 123.049 120.200 -0.040 0.000 2.373 9 E HA 0.419 4.769 4.350 0.001 0.000 0.263 9 E C 0.087 176.669 176.600 -0.030 0.000 1.073 9 E CA -0.349 56.033 56.400 -0.029 0.000 0.894 9 E CB 1.031 30.718 29.700 -0.022 0.000 1.008 9 E HN 0.553 nan 8.360 nan 0.000 0.420 10 S N 0.571 116.250 115.700 -0.034 0.000 2.593 10 S HA 0.377 4.848 4.470 0.001 0.000 0.269 10 S C 1.041 175.606 174.600 -0.058 0.000 1.334 10 S CA -0.118 58.053 58.200 -0.047 0.000 1.015 10 S CB 1.113 64.281 63.200 -0.053 0.000 0.912 10 S HN 0.877 nan 8.310 nan 0.000 0.541 11 G N -0.037 108.705 108.800 -0.096 0.000 2.143 11 G HA2 -0.193 3.768 3.960 0.001 0.000 0.248 11 G HA3 -0.193 3.768 3.960 0.001 0.000 0.248 11 G C -0.099 174.700 174.900 -0.169 0.000 0.991 11 G CA 0.050 45.066 45.100 -0.140 0.000 0.689 11 G HN 1.155 nan 8.290 nan 0.000 0.522 12 V N 0.558 120.399 119.914 -0.121 0.000 2.427 12 V HA 0.561 4.682 4.120 0.001 0.000 0.286 12 V C 0.206 176.261 176.094 -0.065 0.000 1.034 12 V CA -1.118 61.167 62.300 -0.025 0.000 0.893 12 V CB 1.191 33.066 31.823 0.086 0.000 0.982 12 V HN 0.225 nan 8.190 nan 0.000 0.452 13 Y N 2.212 122.593 120.300 0.134 0.000 2.335 13 Y HA 0.565 5.116 4.550 0.001 0.000 0.331 13 Y C 0.959 176.891 175.900 0.053 0.000 1.094 13 Y CA 0.070 58.238 58.100 0.113 0.000 1.253 13 Y CB 1.245 39.725 38.460 0.034 0.000 1.203 13 Y HN 0.707 nan 8.280 nan 0.000 0.508 14 G N 1.906 110.790 108.800 0.140 0.000 2.372 14 G HA2 0.533 4.494 3.960 0.001 0.000 0.323 14 G HA3 0.533 4.494 3.960 0.001 0.000 0.323 14 G C -0.940 173.738 174.900 -0.370 0.000 1.152 14 G CA -0.561 44.290 45.100 -0.414 0.000 0.906 14 G HN 0.489 nan 8.290 nan 0.000 0.460 15 T N 1.633 115.887 114.554 -0.501 0.000 2.841 15 T HA 0.508 4.858 4.350 0.001 0.000 0.283 15 T C -1.129 173.194 174.700 -0.629 0.000 1.000 15 T CA -0.124 61.802 62.100 -0.290 0.000 0.977 15 T CB 0.999 69.870 68.868 0.005 0.000 0.979 15 T HN 0.269 nan 8.240 nan 0.000 0.446 16 F N 2.086 121.874 119.950 -0.269 0.000 2.402 16 F HA 0.656 5.183 4.527 0.001 0.000 0.355 16 F C 0.378 176.058 175.800 -0.200 0.000 1.123 16 F CA -0.937 56.931 58.000 -0.219 0.000 1.021 16 F CB 1.256 40.108 39.000 -0.248 0.000 1.160 16 F HN 0.618 nan 8.300 nan 0.000 0.451 17 A N 2.622 125.431 122.820 -0.019 0.000 2.311 17 A HA 0.754 5.074 4.320 0.001 0.000 0.306 17 A C -0.388 177.008 177.584 -0.314 0.000 1.189 17 A CA -0.521 51.412 52.037 -0.173 0.000 0.791 17 A CB 0.710 19.719 19.000 0.015 0.000 1.172 17 A HN 0.596 nan 8.150 nan 0.000 0.481 18 T N 2.139 116.388 114.554 -0.507 0.000 2.895 18 T HA 0.747 5.098 4.350 0.001 0.000 0.283 18 T C -0.942 173.316 174.700 -0.736 0.000 1.014 18 T CA 0.161 62.025 62.100 -0.392 0.000 1.037 18 T CB 0.414 69.175 68.868 -0.178 0.000 1.006 18 T HN 0.380 nan 8.240 nan 0.000 0.468 19 F N 0.622 120.539 119.950 -0.054 0.000 2.613 19 F HA 0.485 5.012 4.527 0.001 0.000 0.310 19 F C 0.188 175.985 175.800 -0.006 0.000 1.085 19 F CA -1.118 56.854 58.000 -0.046 0.000 0.945 19 F CB 2.050 40.997 39.000 -0.088 0.000 1.298 19 F HN 0.297 nan 8.300 nan 0.000 0.455 20 Q N 1.603 121.517 119.800 0.191 0.000 2.309 20 Q HA 0.567 4.908 4.340 0.001 0.000 0.264 20 Q C -0.991 175.085 176.000 0.127 0.000 1.008 20 Q CA -1.295 54.609 55.803 0.168 0.000 0.853 20 Q CB 2.636 31.452 28.738 0.131 0.000 1.314 20 Q HN 0.580 nan 8.270 nan 0.000 0.448 21 M N 2.371 122.072 119.600 0.168 0.000 2.216 21 M HA 0.182 4.663 4.480 0.001 0.000 0.356 21 M C -1.038 175.329 176.300 0.111 0.000 1.205 21 M CA -0.035 55.294 55.300 0.049 0.000 1.122 21 M CB 0.680 33.316 32.600 0.060 0.000 1.571 21 M HN 0.401 nan 8.290 nan 0.000 0.464 22 D N 2.589 123.027 120.400 0.062 0.000 2.339 22 D HA 0.086 4.727 4.640 0.001 0.000 0.245 22 D C 1.085 177.535 176.300 0.251 0.000 1.115 22 D CA -0.002 54.056 54.000 0.097 0.000 0.917 22 D CB 0.459 41.335 40.800 0.126 0.000 1.192 22 D HN 0.585 nan 8.370 nan 0.000 0.428 23 H N 0.927 120.187 119.070 0.317 0.000 2.390 23 H HA -0.136 4.420 4.556 0.001 0.000 0.298 23 H C 1.296 176.828 175.328 0.339 0.000 1.106 23 H CA 1.458 57.744 56.048 0.397 0.000 1.297 23 H CB -0.034 29.883 29.762 0.258 0.000 1.375 23 H HN 0.534 nan 8.280 nan 0.000 0.509 24 D N -0.135 120.484 120.400 0.366 0.000 2.363 24 D HA -0.152 4.489 4.640 0.001 0.000 0.220 24 D C 2.057 178.469 176.300 0.187 0.000 0.994 24 D CA 0.070 54.228 54.000 0.263 0.000 0.890 24 D CB -0.824 40.118 40.800 0.236 0.000 0.906 24 D HN 0.502 nan 8.370 nan 0.000 0.530 25 W N 1.040 122.305 121.300 -0.058 0.000 2.379 25 W HA -0.170 4.491 4.660 0.001 0.000 0.307 25 W C 1.044 177.398 176.519 -0.274 0.000 1.200 25 W CA 0.823 57.951 57.345 -0.361 0.000 1.297 25 W CB -0.665 28.447 29.460 -0.581 0.000 1.140 25 W HN 0.021 nan 8.180 nan 0.000 0.507 26 W N 1.099 122.472 121.300 0.122 0.000 2.436 26 W HA -0.095 4.566 4.660 0.001 0.000 0.284 26 W C 1.735 178.210 176.519 -0.073 0.000 1.225 26 W CA 0.690 58.032 57.345 -0.006 0.000 1.271 26 W CB -0.930 28.610 29.460 0.134 0.000 1.114 26 W HN -0.220 nan 8.180 nan 0.000 0.559 27 D N 0.871 121.380 120.400 0.180 0.000 2.348 27 D HA 0.033 4.673 4.640 0.001 0.000 0.248 27 D C 0.081 176.359 176.300 -0.036 0.000 1.142 27 D CA 0.696 54.741 54.000 0.076 0.000 0.904 27 D CB -0.178 40.685 40.800 0.105 0.000 0.901 27 D HN 0.168 nan 8.370 nan 0.000 0.523 28 L N 1.274 122.396 121.223 -0.168 0.000 2.334 28 L HA 0.361 4.702 4.340 0.001 0.000 0.273 28 L C -2.301 174.413 176.870 -0.259 0.000 1.013 28 L CA -2.026 52.653 54.840 -0.269 0.000 0.816 28 L CB 2.239 43.988 42.059 -0.516 0.000 1.278 28 L HN -0.256 nan 8.230 nan 0.000 0.431 29 P HA 0.061 nan 4.420 nan 0.000 0.271 29 P C 0.501 177.691 177.300 -0.184 0.000 1.226 29 P CA -0.094 62.918 63.100 -0.147 0.000 0.765 29 P CB 1.162 32.801 31.700 -0.102 0.000 0.835 30 G N 3.218 111.937 108.800 -0.134 0.000 2.517 30 G HA2 -0.305 3.656 3.960 0.001 0.000 0.222 30 G HA3 -0.305 3.656 3.960 0.001 0.000 0.222 30 G C 1.338 176.184 174.900 -0.090 0.000 1.109 30 G CA 0.390 45.423 45.100 -0.110 0.000 0.746 30 G HN 0.589 nan 8.290 nan 0.000 0.576 31 E N 0.646 120.801 120.200 -0.076 0.000 2.047 31 E HA -0.096 4.255 4.350 0.001 0.000 0.191 31 E C 2.600 179.162 176.600 -0.064 0.000 0.987 31 E CA 1.259 57.629 56.400 -0.051 0.000 0.799 31 E CB -0.309 29.367 29.700 -0.039 0.000 0.752 31 E HN 0.362 nan 8.360 nan 0.000 0.449 32 S N 0.383 116.021 115.700 -0.103 0.000 2.402 32 S HA -0.064 4.406 4.470 0.001 0.000 0.229 32 S C 1.931 176.444 174.600 -0.145 0.000 1.021 32 S CA 0.792 58.924 58.200 -0.113 0.000 0.974 32 S CB -0.113 63.005 63.200 -0.138 0.000 0.800 32 S HN 0.254 nan 8.310 nan 0.000 0.484 33 R N 0.260 120.611 120.500 -0.248 0.000 2.090 33 R HA 0.037 4.377 4.340 0.001 0.000 0.228 33 R C 2.137 178.454 176.300 0.028 0.000 1.110 33 R CA 0.834 56.773 56.100 -0.269 0.000 0.973 33 R CB -0.443 29.523 30.300 -0.556 0.000 0.869 33 R HN 0.221 nan 8.270 nan 0.000 0.440 34 V N 1.371 121.291 119.914 0.011 0.000 2.407 34 V HA -0.230 3.890 4.120 0.001 0.000 0.248 34 V C 2.119 178.250 176.094 0.062 0.000 1.055 34 V CA 1.675 64.010 62.300 0.059 0.000 1.049 34 V CB -0.262 31.584 31.823 0.038 0.000 0.662 34 V HN 0.257 nan 8.190 nan 0.000 0.455 35 I N -0.453 120.139 120.570 0.037 0.000 2.202 35 I HA -0.195 3.976 4.170 0.001 0.000 0.242 35 I C 2.549 178.706 176.117 0.067 0.000 1.091 35 I CA 1.528 62.852 61.300 0.041 0.000 1.368 35 I CB -0.525 37.486 38.000 0.019 0.000 1.058 35 I HN 0.214 nan 8.210 nan 0.000 0.410 36 S N 0.531 116.285 115.700 0.090 0.000 2.374 36 S HA -0.163 4.308 4.470 0.001 0.000 0.227 36 S C 2.141 176.826 174.600 0.142 0.000 1.037 36 S CA 1.388 59.673 58.200 0.141 0.000 1.024 36 S CB -0.445 62.920 63.200 0.275 0.000 0.861 36 S HN 0.232 nan 8.310 nan 0.000 0.456 37 V N 1.965 121.981 119.914 0.171 0.000 2.343 37 V HA -0.221 3.899 4.120 0.001 0.000 0.247 37 V C 2.660 178.819 176.094 0.110 0.000 1.051 37 V CA 1.705 64.091 62.300 0.144 0.000 1.036 37 V CB -1.238 30.685 31.823 0.166 0.000 0.654 37 V HN 0.559 nan 8.190 nan 0.000 0.451 38 A N -0.598 122.278 122.820 0.093 0.000 1.902 38 A HA -0.287 4.034 4.320 0.001 0.000 0.217 38 A C 2.281 179.911 177.584 0.077 0.000 1.181 38 A CA 2.036 54.119 52.037 0.076 0.000 0.623 38 A CB -0.530 18.506 19.000 0.060 0.000 0.818 38 A HN 0.635 nan 8.150 nan 0.000 0.443 39 E N -0.154 120.092 120.200 0.076 0.000 2.038 39 E HA -0.173 4.178 4.350 0.001 0.000 0.195 39 E C 1.941 178.601 176.600 0.100 0.000 1.000 39 E CA 1.799 58.243 56.400 0.074 0.000 0.803 39 E CB -0.178 29.556 29.700 0.058 0.000 0.750 39 E HN 0.334 nan 8.360 nan 0.000 0.448 40 V N 1.444 121.428 119.914 0.116 0.000 2.295 40 V HA -0.280 3.840 4.120 0.001 0.000 0.246 40 V C 2.570 178.768 176.094 0.173 0.000 1.049 40 V CA 2.243 64.654 62.300 0.185 0.000 1.024 40 V CB -0.619 31.344 31.823 0.233 0.000 0.648 40 V HN 0.309 nan 8.190 nan 0.000 0.447 41 K N 0.230 120.706 120.400 0.127 0.000 2.074 41 K HA -0.206 4.115 4.320 0.001 0.000 0.209 41 K C 2.157 178.814 176.600 0.094 0.000 1.048 41 K CA 1.881 58.225 56.287 0.096 0.000 0.926 41 K CB -0.701 31.845 32.500 0.077 0.000 0.713 41 K HN 0.505 nan 8.250 nan 0.000 0.444 42 G N 1.505 110.363 108.800 0.096 0.000 2.446 42 G HA2 -0.275 3.686 3.960 0.001 0.000 0.217 42 G HA3 -0.275 3.686 3.960 0.001 0.000 0.217 42 G C 1.410 176.387 174.900 0.128 0.000 1.168 42 G CA 0.957 46.111 45.100 0.090 0.000 0.771 42 G HN 0.334 nan 8.290 nan 0.000 0.551 43 L N 0.748 122.081 121.223 0.183 0.000 2.046 43 L HA 0.006 4.347 4.340 0.001 0.000 0.208 43 L C 2.914 180.019 176.870 0.391 0.000 1.077 43 L CA 1.381 56.401 54.840 0.300 0.000 0.747 43 L CB -0.424 41.822 42.059 0.312 0.000 0.896 43 L HN 0.082 nan 8.230 nan 0.000 0.432 44 V N -0.171 119.910 119.914 0.278 0.000 2.343 44 V HA -0.297 3.824 4.120 0.001 0.000 0.247 44 V C 2.491 178.634 176.094 0.083 0.000 1.051 44 V CA 2.101 64.481 62.300 0.133 0.000 1.036 44 V CB -0.705 31.111 31.823 -0.011 0.000 0.654 44 V HN 0.508 nan 8.190 nan 0.000 0.451 45 E N -0.308 119.937 120.200 0.075 0.000 2.085 45 E HA -0.307 4.043 4.350 0.001 0.000 0.194 45 E C 2.303 178.925 176.600 0.036 0.000 0.994 45 E CA 1.443 57.866 56.400 0.039 0.000 0.801 45 E CB -0.194 29.526 29.700 0.032 0.000 0.743 45 E HN 0.626 nan 8.360 nan 0.000 0.453 46 Q N -0.416 119.421 119.800 0.063 0.000 2.135 46 Q HA -0.189 4.151 4.340 0.001 0.000 0.204 46 Q C 1.151 177.086 176.000 -0.107 0.000 0.981 46 Q CA 1.429 57.221 55.803 -0.018 0.000 0.856 46 Q CB -0.055 28.693 28.738 0.017 0.000 0.902 46 Q HN 0.388 nan 8.270 nan 0.000 0.425 47 W N -0.148 121.142 121.300 -0.017 0.000 3.290 47 W HA 0.072 4.733 4.660 0.001 0.000 0.287 47 W C 2.110 178.560 176.519 -0.116 0.000 1.288 47 W CA 0.573 57.883 57.345 -0.059 0.000 1.725 47 W CB 0.420 29.830 29.460 -0.083 0.000 1.103 47 W HN 0.207 nan 8.180 nan 0.000 0.670 48 S N -1.349 114.384 115.700 0.054 0.000 2.515 48 S HA -0.020 4.451 4.470 0.001 0.000 0.231 48 S C 1.952 176.548 174.600 -0.008 0.000 0.987 48 S CA 0.998 59.197 58.200 -0.002 0.000 0.936 48 S CB -0.545 62.643 63.200 -0.021 0.000 0.766 48 S HN 0.235 nan 8.310 nan 0.000 0.528 49 G N 1.146 109.937 108.800 -0.015 0.000 2.511 49 G HA2 0.082 4.043 3.960 0.001 0.000 0.217 49 G HA3 0.082 4.043 3.960 0.001 0.000 0.217 49 G C 1.525 176.429 174.900 0.006 0.000 1.133 49 G CA 0.125 45.212 45.100 -0.021 0.000 0.792 49 G HN 0.523 nan 8.290 nan 0.000 0.539 50 K N -0.767 119.665 120.400 0.053 0.000 2.367 50 K HA 0.313 4.633 4.320 0.001 0.000 0.198 50 K C 0.703 177.366 176.600 0.105 0.000 1.132 50 K CA 0.177 56.527 56.287 0.105 0.000 0.941 50 K CB 0.593 33.215 32.500 0.204 0.000 1.052 50 K HN 0.462 nan 8.250 nan 0.000 0.507 51 I N -1.461 119.159 120.570 0.084 0.000 2.934 51 I HA 0.454 4.624 4.170 0.001 0.000 0.306 51 I C -1.379 174.685 176.117 -0.087 0.000 1.110 51 I CA -1.437 59.854 61.300 -0.016 0.000 1.019 51 I CB 1.852 39.780 38.000 -0.119 0.000 1.227 51 I HN -0.265 nan 8.210 nan 0.000 0.434 52 L N 4.758 125.927 121.223 -0.090 0.000 2.296 52 L HA 0.671 5.012 4.340 0.001 0.000 0.286 52 L C -1.009 175.740 176.870 -0.200 0.000 1.023 52 L CA -0.336 54.441 54.840 -0.105 0.000 0.812 52 L CB 1.582 43.629 42.059 -0.020 0.000 1.223 52 L HN 0.518 nan 8.230 nan 0.000 0.421 53 V N 4.917 124.655 119.914 -0.293 0.000 2.409 53 V HA 0.544 4.664 4.120 0.001 0.000 0.291 53 V C -0.317 175.631 176.094 -0.244 0.000 1.020 53 V CA -0.661 61.394 62.300 -0.408 0.000 0.848 53 V CB 1.520 32.891 31.823 -0.752 0.000 0.990 53 V HN 0.784 nan 8.190 nan 0.000 0.430 54 E N 2.229 122.353 120.200 -0.126 0.000 2.256 54 E HA 0.723 5.074 4.350 0.001 0.000 0.267 54 E C -0.796 175.823 176.600 0.033 0.000 0.892 54 E CA -0.571 55.786 56.400 -0.071 0.000 0.775 54 E CB 2.391 32.077 29.700 -0.024 0.000 1.207 54 E HN 0.785 nan 8.360 nan 0.000 0.420 55 S N 1.139 116.762 115.700 -0.128 0.000 2.542 55 S HA 0.687 5.158 4.470 0.001 0.000 0.293 55 S C -1.255 173.167 174.600 -0.297 0.000 1.089 55 S CA -0.786 57.458 58.200 0.073 0.000 0.961 55 S CB 0.793 64.114 63.200 0.201 0.000 1.062 55 S HN 0.430 nan 8.310 nan 0.000 0.483 56 Y N 0.398 120.794 120.300 0.160 0.000 2.470 56 Y HA 0.550 5.101 4.550 0.001 0.000 0.341 56 Y C -0.778 175.204 175.900 0.136 0.000 1.021 56 Y CA -1.127 57.062 58.100 0.148 0.000 1.025 56 Y CB 1.540 40.104 38.460 0.173 0.000 1.266 56 Y HN 0.722 nan 8.280 nan 0.000 0.448 57 L N 3.703 125.091 121.223 0.275 0.000 2.283 57 L HA 0.349 4.690 4.340 0.001 0.000 0.287 57 L C -0.408 176.601 176.870 0.231 0.000 1.073 57 L CA 0.134 55.127 54.840 0.254 0.000 0.822 57 L CB 0.476 42.663 42.059 0.215 0.000 1.186 57 L HN 0.782 nan 8.230 nan 0.000 0.436 58 L N 3.607 124.961 121.223 0.218 0.000 2.513 58 L HA 0.304 4.644 4.340 0.001 0.000 0.222 58 L C 1.104 178.058 176.870 0.139 0.000 1.096 58 L CA 0.377 55.316 54.840 0.165 0.000 0.857 58 L CB -0.599 41.544 42.059 0.139 0.000 1.026 58 L HN 0.584 nan 8.230 nan 0.000 0.469 59 R N 0.326 120.924 120.500 0.164 0.000 2.504 59 R HA 0.243 4.583 4.340 0.001 0.000 0.291 59 R C 1.184 177.526 176.300 0.071 0.000 0.974 59 R CA 1.105 57.277 56.100 0.120 0.000 1.077 59 R CB -0.103 30.269 30.300 0.120 0.000 0.926 59 R HN 0.382 nan 8.270 nan 0.000 0.407 60 G N 3.224 112.049 108.800 0.041 0.000 2.179 60 G HA2 -0.278 3.682 3.960 0.001 0.000 0.260 60 G HA3 -0.278 3.682 3.960 0.001 0.000 0.260 60 G C 0.384 175.304 174.900 0.032 0.000 0.977 60 G CA 0.406 45.519 45.100 0.022 0.000 0.641 60 G HN 0.577 nan 8.290 nan 0.000 0.533 61 L N -0.528 120.724 121.223 0.049 0.000 2.663 61 L HA 0.335 4.676 4.340 0.001 0.000 0.218 61 L C 0.899 177.786 176.870 0.028 0.000 1.043 61 L CA 0.640 55.508 54.840 0.047 0.000 0.876 61 L CB 0.515 42.626 42.059 0.086 0.000 1.263 61 L HN 0.153 nan 8.230 nan 0.000 0.486 62 S N 0.226 115.947 115.700 0.035 0.000 2.454 62 S HA 0.235 4.705 4.470 0.001 0.000 0.306 62 S C -0.727 173.873 174.600 0.000 0.000 1.100 62 S CA -0.590 57.622 58.200 0.021 0.000 1.087 62 S CB 1.904 65.126 63.200 0.036 0.000 1.019 62 S HN 0.040 nan 8.310 nan 0.000 0.480 63 D N 1.101 121.481 120.400 -0.033 0.000 2.455 63 D HA 0.073 4.714 4.640 0.001 0.000 0.241 63 D C 0.266 176.531 176.300 -0.058 0.000 1.138 63 D CA 0.870 54.784 54.000 -0.143 0.000 0.877 63 D CB 0.026 40.730 40.800 -0.159 0.000 1.187 63 D HN 0.765 nan 8.370 nan 0.000 0.451 64 H N 0.019 119.119 119.070 0.049 0.000 2.791 64 H HA -0.113 4.444 4.556 0.001 0.000 0.302 64 H C -0.678 174.681 175.328 0.051 0.000 1.198 64 H CA 0.700 56.777 56.048 0.050 0.000 1.145 64 H CB -1.294 28.488 29.762 0.034 0.000 1.385 64 H HN 0.393 nan 8.280 nan 0.000 0.409 65 A N -0.198 122.703 122.820 0.135 0.000 2.488 65 A HA 0.471 4.792 4.320 0.001 0.000 0.298 65 A C 0.038 177.715 177.584 0.156 0.000 1.044 65 A CA -0.571 51.541 52.037 0.126 0.000 0.693 65 A CB 1.514 20.565 19.000 0.085 0.000 1.272 65 A HN 0.168 nan 8.150 nan 0.000 0.402 66 D N 0.322 120.846 120.400 0.207 0.000 2.463 66 D HA 0.197 4.837 4.640 0.001 0.000 0.237 66 D C -0.166 176.321 176.300 0.312 0.000 1.013 66 D CA 0.869 55.052 54.000 0.305 0.000 0.910 66 D CB 0.674 41.748 40.800 0.457 0.000 1.080 66 D HN 0.383 nan 8.370 nan 0.000 0.498 67 L N 0.433 121.777 121.223 0.202 0.000 2.422 67 L HA 0.530 4.871 4.340 0.001 0.000 0.264 67 L C -1.631 175.290 176.870 0.085 0.000 0.984 67 L CA -0.508 54.388 54.840 0.095 0.000 0.819 67 L CB 2.579 44.550 42.059 -0.146 0.000 1.330 67 L HN -0.203 nan 8.230 nan 0.000 0.410 68 M N 3.582 123.238 119.600 0.094 0.000 2.393 68 M HA 0.580 5.061 4.480 0.001 0.000 0.299 68 M C -1.826 174.609 176.300 0.226 0.000 1.103 68 M CA -0.415 54.958 55.300 0.121 0.000 0.910 68 M CB 1.645 34.328 32.600 0.139 0.000 1.659 68 M HN 0.512 nan 8.290 nan 0.000 0.445 69 F N 2.960 123.033 119.950 0.205 0.000 2.436 69 F HA 0.550 5.078 4.527 0.001 0.000 0.340 69 F C 0.108 175.894 175.800 -0.022 0.000 1.113 69 F CA -0.777 57.294 58.000 0.119 0.000 1.022 69 F CB 1.329 40.349 39.000 0.033 0.000 1.128 69 F HN 0.502 nan 8.300 nan 0.000 0.466 70 R N 2.814 123.416 120.500 0.170 0.000 2.229 70 R HA 0.692 5.032 4.340 0.001 0.000 0.332 70 R C -1.851 174.251 176.300 -0.329 0.000 0.989 70 R CA -0.331 55.552 56.100 -0.361 0.000 0.842 70 R CB 0.901 30.998 30.300 -0.339 0.000 1.119 70 R HN 0.518 nan 8.270 nan 0.000 0.456 71 V N 4.645 124.264 119.914 -0.491 0.000 2.448 71 V HA 0.315 4.435 4.120 0.001 0.000 0.295 71 V C -0.777 175.024 176.094 -0.489 0.000 1.025 71 V CA -0.885 61.187 62.300 -0.380 0.000 0.859 71 V CB 1.537 33.196 31.823 -0.273 0.000 0.988 71 V HN 0.815 nan 8.190 nan 0.000 0.431 72 H N 2.460 121.431 119.070 -0.165 0.000 2.459 72 H HA 0.854 5.411 4.556 0.001 0.000 0.332 72 H C 0.064 175.371 175.328 -0.035 0.000 1.094 72 H CA 0.183 56.191 56.048 -0.066 0.000 1.224 72 H CB 1.797 31.536 29.762 -0.038 0.000 1.449 72 H HN 0.971 nan 8.280 nan 0.000 0.484 73 A N 2.293 125.192 122.820 0.132 0.000 2.594 73 A HA 0.412 4.732 4.320 0.001 0.000 0.295 73 A C 0.327 178.032 177.584 0.202 0.000 1.071 73 A CA -0.862 51.246 52.037 0.119 0.000 0.685 73 A CB 1.505 20.537 19.000 0.052 0.000 1.285 73 A HN 0.855 nan 8.150 nan 0.000 0.405 74 R N -0.248 120.351 120.500 0.165 0.000 2.240 74 R HA 0.109 4.450 4.340 0.001 0.000 0.203 74 R C -0.371 176.079 176.300 0.249 0.000 1.011 74 R CA 1.313 57.529 56.100 0.195 0.000 1.007 74 R CB 0.215 30.584 30.300 0.114 0.000 0.911 74 R HN 0.706 nan 8.270 nan 0.000 0.468 75 T N -0.066 114.575 114.554 0.145 0.000 2.879 75 T HA 0.238 4.588 4.350 0.001 0.000 0.290 75 T C 0.826 175.453 174.700 -0.123 0.000 0.993 75 T CA -0.607 61.504 62.100 0.017 0.000 0.975 75 T CB 2.343 71.225 68.868 0.023 0.000 0.981 75 T HN -0.034 nan 8.240 nan 0.000 0.439 76 L N 1.876 122.858 121.223 -0.401 0.000 2.265 76 L HA -0.122 4.218 4.340 0.001 0.000 0.215 76 L C 2.717 179.448 176.870 -0.232 0.000 1.117 76 L CA 1.259 55.854 54.840 -0.408 0.000 0.782 76 L CB -0.335 41.331 42.059 -0.654 0.000 0.914 76 L HN 0.813 nan 8.230 nan 0.000 0.441 77 S N -1.377 114.228 115.700 -0.159 0.000 2.399 77 S HA -0.189 4.282 4.470 0.001 0.000 0.231 77 S C 1.482 176.068 174.600 -0.022 0.000 1.022 77 S CA 1.133 59.286 58.200 -0.077 0.000 0.983 77 S CB -0.297 62.881 63.200 -0.038 0.000 0.803 77 S HN 0.380 nan 8.310 nan 0.000 0.480 78 D N 1.881 122.286 120.400 0.008 0.000 2.097 78 D HA -0.036 4.605 4.640 0.001 0.000 0.195 78 D C 2.100 178.300 176.300 -0.166 0.000 0.989 78 D CA 1.718 55.759 54.000 0.067 0.000 0.827 78 D CB -0.945 39.962 40.800 0.179 0.000 0.966 78 D HN 0.427 nan 8.370 nan 0.000 0.456 79 T N 0.762 115.237 114.554 -0.132 0.000 2.720 79 T HA -0.212 4.138 4.350 0.001 0.000 0.268 79 T C 1.876 176.515 174.700 -0.102 0.000 1.037 79 T CA 1.469 63.491 62.100 -0.130 0.000 1.144 79 T CB -0.216 68.600 68.868 -0.086 0.000 0.864 79 T HN 0.254 nan 8.240 nan 0.000 0.444 80 Q N 0.720 120.460 119.800 -0.100 0.000 2.061 80 Q HA -0.208 4.133 4.340 0.001 0.000 0.204 80 Q C 2.348 178.299 176.000 -0.083 0.000 0.984 80 Q CA 1.621 57.384 55.803 -0.067 0.000 0.846 80 Q CB -0.131 28.568 28.738 -0.064 0.000 0.902 80 Q HN 0.587 nan 8.270 nan 0.000 0.421 81 Q N -0.580 119.160 119.800 -0.099 0.000 2.084 81 Q HA -0.175 4.166 4.340 0.001 0.000 0.202 81 Q C 1.885 177.735 176.000 -0.250 0.000 0.978 81 Q CA 1.619 57.386 55.803 -0.060 0.000 0.844 81 Q CB -0.253 28.585 28.738 0.166 0.000 0.898 81 Q HN 0.437 nan 8.270 nan 0.000 0.426 82 F N 1.122 120.567 119.950 -0.841 0.000 2.075 82 F HA -0.205 4.322 4.527 0.001 0.000 0.297 82 F C 1.719 177.314 175.800 -0.341 0.000 1.113 82 F CA 1.359 58.768 58.000 -0.985 0.000 1.218 82 F CB -0.256 38.012 39.000 -1.220 0.000 0.984 82 F HN -0.036 nan 8.300 nan 0.000 0.472 83 L N -0.642 120.366 121.223 -0.359 0.000 2.046 83 L HA -0.230 4.111 4.340 0.001 0.000 0.208 83 L C 2.796 179.597 176.870 -0.116 0.000 1.077 83 L CA 1.581 56.300 54.840 -0.202 0.000 0.747 83 L CB -1.036 41.070 42.059 0.077 0.000 0.896 83 L HN 0.274 nan 8.230 nan 0.000 0.432 84 S N -0.389 115.251 115.700 -0.101 0.000 2.356 84 S HA -0.194 4.277 4.470 0.001 0.000 0.223 84 S C 2.138 176.683 174.600 -0.090 0.000 1.032 84 S CA 1.295 59.458 58.200 -0.061 0.000 1.005 84 S CB -0.096 63.086 63.200 -0.030 0.000 0.867 84 S HN 0.446 nan 8.310 nan 0.000 0.449 85 A N 0.812 123.566 122.820 -0.109 0.000 1.883 85 A HA -0.054 4.267 4.320 0.001 0.000 0.217 85 A C 1.992 179.487 177.584 -0.147 0.000 1.186 85 A CA 1.808 53.801 52.037 -0.074 0.000 0.624 85 A CB -1.196 17.828 19.000 0.039 0.000 0.822 85 A HN 0.681 nan 8.150 nan 0.000 0.444 86 F N 0.348 120.019 119.950 -0.464 0.000 2.095 86 F HA -0.186 4.342 4.527 0.001 0.000 0.298 86 F C 2.212 177.824 175.800 -0.313 0.000 1.104 86 F CA 2.150 59.869 58.000 -0.468 0.000 1.232 86 F CB -0.341 38.210 39.000 -0.748 0.000 0.987 86 F HN 0.164 nan 8.300 nan 0.000 0.475 87 M N -0.319 119.038 119.600 -0.405 0.000 2.460 87 M HA -0.044 4.437 4.480 0.001 0.000 0.263 87 M C 2.048 178.160 176.300 -0.315 0.000 1.071 87 M CA 1.291 56.346 55.300 -0.408 0.000 1.096 87 M CB -0.731 31.797 32.600 -0.119 0.000 1.408 87 M HN 0.335 nan 8.290 nan 0.000 0.463 88 G N 0.005 108.664 108.800 -0.235 0.000 3.042 88 G HA2 0.016 3.977 3.960 0.001 0.000 0.212 88 G HA3 0.016 3.977 3.960 0.001 0.000 0.212 88 G C 0.663 175.469 174.900 -0.156 0.000 1.166 88 G CA 0.111 45.116 45.100 -0.158 0.000 0.767 88 G HN 0.465 nan 8.290 nan 0.000 0.546 89 T N -2.101 112.313 114.554 -0.232 0.000 2.813 89 T HA 0.238 4.589 4.350 0.001 0.000 0.297 89 T C 1.476 176.095 174.700 -0.135 0.000 1.036 89 T CA -0.398 61.600 62.100 -0.171 0.000 1.044 89 T CB 1.478 70.225 68.868 -0.202 0.000 0.993 89 T HN 0.190 nan 8.240 nan 0.000 0.535 90 R N 0.039 120.519 120.500 -0.034 0.000 2.091 90 R HA -0.020 4.321 4.340 0.001 0.000 0.238 90 R C 2.438 178.829 176.300 0.151 0.000 1.136 90 R CA 1.424 57.571 56.100 0.078 0.000 0.959 90 R CB -0.727 29.635 30.300 0.104 0.000 0.856 90 R HN 0.629 nan 8.270 nan 0.000 0.437 91 L N 0.141 121.367 121.223 0.005 0.000 2.017 91 L HA -0.084 4.257 4.340 0.001 0.000 0.208 91 L C 2.345 178.971 176.870 -0.406 0.000 1.073 91 L CA 1.820 56.534 54.840 -0.211 0.000 0.745 91 L CB -0.672 41.187 42.059 -0.333 0.000 0.894 91 L HN 0.324 nan 8.230 nan 0.000 0.432 92 G N -0.746 107.700 108.800 -0.590 0.000 2.450 92 G HA2 -0.267 3.694 3.960 0.001 0.000 0.220 92 G HA3 -0.267 3.694 3.960 0.001 0.000 0.220 92 G C 1.594 176.241 174.900 -0.423 0.000 1.130 92 G CA 0.638 45.257 45.100 -0.801 0.000 0.760 92 G HN 0.358 nan 8.290 nan 0.000 0.557 93 R N -0.835 119.512 120.500 -0.254 0.000 2.237 93 R HA 0.001 4.341 4.340 0.001 0.000 0.219 93 R C 1.340 177.478 176.300 -0.269 0.000 1.080 93 R CA 0.875 56.846 56.100 -0.216 0.000 0.995 93 R CB -0.122 30.064 30.300 -0.189 0.000 0.875 93 R HN 0.485 nan 8.270 nan 0.000 0.462 94 H N -1.050 117.932 119.070 -0.148 0.000 2.594 94 H HA 0.236 4.793 4.556 0.001 0.000 0.279 94 H C -0.311 174.911 175.328 -0.177 0.000 1.042 94 H CA -0.160 55.833 56.048 -0.092 0.000 1.177 94 H CB 0.446 30.234 29.762 0.044 0.000 1.524 94 H HN -0.065 nan 8.280 nan 0.000 0.537 95 L N 0.914 122.046 121.223 -0.152 0.000 2.334 95 L HA 0.289 4.630 4.340 0.001 0.000 0.277 95 L C 0.051 176.918 176.870 -0.005 0.000 1.075 95 L CA -0.434 54.332 54.840 -0.123 0.000 0.804 95 L CB 1.496 43.409 42.059 -0.244 0.000 1.174 95 L HN 0.055 nan 8.230 nan 0.000 0.438 96 T N 1.328 115.916 114.554 0.057 0.000 2.762 96 T HA 0.191 4.542 4.350 0.001 0.000 0.303 96 T C 0.265 175.041 174.700 0.126 0.000 0.977 96 T CA -0.603 61.535 62.100 0.064 0.000 0.961 96 T CB 0.670 69.555 68.868 0.028 0.000 0.944 96 T HN 0.709 nan 8.240 nan 0.000 0.481 97 S N 2.773 118.561 115.700 0.146 0.000 2.568 97 S HA 0.536 5.006 4.470 0.001 0.000 0.282 97 S C 0.920 175.457 174.600 -0.105 0.000 1.338 97 S CA -0.384 57.845 58.200 0.048 0.000 1.045 97 S CB 1.223 64.458 63.200 0.059 0.000 0.873 97 S HN 0.783 nan 8.310 nan 0.000 0.516 98 G N 1.590 110.234 108.800 -0.261 0.000 3.387 98 G HA2 0.661 4.621 3.960 0.001 0.000 0.194 98 G HA3 0.661 4.621 3.960 0.001 0.000 0.194 98 G C 0.377 175.154 174.900 -0.206 0.000 1.417 98 G CA -0.385 44.609 45.100 -0.176 0.000 0.777 98 G HN 1.081 nan 8.290 nan 0.000 0.721 99 G N -0.895 107.789 108.800 -0.192 0.000 2.594 99 G HA2 0.473 4.434 3.960 0.001 0.000 0.243 99 G HA3 0.473 4.434 3.960 0.001 0.000 0.243 99 G C -1.279 173.488 174.900 -0.221 0.000 1.229 99 G CA 0.087 45.085 45.100 -0.169 0.000 0.843 99 G HN 0.820 nan 8.290 nan 0.000 0.578 100 L N 1.059 122.168 121.223 -0.191 0.000 2.661 100 L HA 0.560 4.901 4.340 0.001 0.000 0.263 100 L C -1.067 175.609 176.870 -0.322 0.000 0.956 100 L CA -0.322 54.370 54.840 -0.247 0.000 0.918 100 L CB 1.465 43.399 42.059 -0.208 0.000 1.280 100 L HN 0.464 nan 8.230 nan 0.000 0.416 101 L N 4.695 125.703 121.223 -0.359 0.000 2.401 101 L HA 0.680 5.021 4.340 0.001 0.000 0.266 101 L C -0.991 175.648 176.870 -0.386 0.000 0.991 101 L CA -0.795 53.855 54.840 -0.318 0.000 0.818 101 L CB 2.227 44.201 42.059 -0.142 0.000 1.321 101 L HN 0.550 nan 8.230 nan 0.000 0.413 102 H N 1.154 120.255 119.070 0.051 0.000 2.768 102 H HA 0.796 5.352 4.556 0.001 0.000 0.371 102 H C -0.474 174.928 175.328 0.124 0.000 1.151 102 H CA -0.800 55.290 56.048 0.069 0.000 1.165 102 H CB 2.549 32.345 29.762 0.057 0.000 1.722 102 H HN 0.756 nan 8.280 nan 0.000 0.543 103 G N 0.165 109.153 108.800 0.313 0.000 2.677 103 G HA2 0.417 4.377 3.960 0.001 0.000 0.291 103 G HA3 0.417 4.377 3.960 0.001 0.000 0.291 103 G C -1.662 173.467 174.900 0.382 0.000 1.435 103 G CA -0.457 44.851 45.100 0.348 0.000 0.826 103 G HN 0.470 nan 8.290 nan 0.000 0.491 104 V N 0.589 120.662 119.914 0.266 0.000 2.581 104 V HA 0.731 4.852 4.120 0.001 0.000 0.303 104 V C 0.638 176.831 176.094 0.165 0.000 1.041 104 V CA -0.223 62.086 62.300 0.016 0.000 0.907 104 V CB 1.836 33.469 31.823 -0.318 0.000 0.994 104 V HN 1.342 nan 8.190 nan 0.000 0.442 105 S N 6.190 121.930 115.700 0.067 0.000 2.564 105 S HA 0.541 5.012 4.470 0.001 0.000 0.278 105 S C -0.506 174.085 174.600 -0.015 0.000 1.333 105 S CA -0.469 57.755 58.200 0.040 0.000 1.048 105 S CB 0.678 63.867 63.200 -0.019 0.000 0.900 105 S HN 0.750 nan 8.310 nan 0.000 0.505 106 K N 1.196 121.591 120.400 -0.009 0.000 2.477 106 K HA 0.360 4.681 4.320 0.001 0.000 0.255 106 K C -0.815 175.744 176.600 -0.067 0.000 0.952 106 K CA -0.925 55.279 56.287 -0.138 0.000 0.826 106 K CB 2.102 34.336 32.500 -0.444 0.000 1.331 106 K HN 0.571 nan 8.250 nan 0.000 0.437 107 K N 1.997 122.350 120.400 -0.079 0.000 2.436 107 K HA 0.109 4.430 4.320 0.001 0.000 0.275 107 K C -2.275 174.294 176.600 -0.052 0.000 0.999 107 K CA -1.303 54.952 56.287 -0.052 0.000 0.980 107 K CB -0.135 32.329 32.500 -0.059 0.000 0.919 107 K HN 0.281 nan 8.250 nan 0.000 0.484 108 P HA -0.009 nan 4.420 nan 0.000 0.266 108 P C 0.109 177.345 177.300 -0.108 0.000 1.195 108 P CA 0.077 63.166 63.100 -0.018 0.000 0.768 108 P CB 0.676 32.373 31.700 -0.006 0.000 0.838 109 T N 0.734 115.184 114.554 -0.174 0.000 3.009 109 T HA -0.011 4.340 4.350 0.001 0.000 0.258 109 T C 0.754 175.141 174.700 -0.522 0.000 1.063 109 T CA 1.419 63.274 62.100 -0.408 0.000 1.139 109 T CB -0.360 68.126 68.868 -0.638 0.000 0.890 109 T HN 0.397 nan 8.240 nan 0.000 0.471 110 Y N -0.171 120.039 120.300 -0.151 0.000 2.535 110 Y HA 0.317 4.868 4.550 0.001 0.000 0.266 110 Y C 2.235 177.648 175.900 -0.812 0.000 1.088 110 Y CA -0.595 57.312 58.100 -0.321 0.000 1.285 110 Y CB -0.382 37.971 38.460 -0.177 0.000 1.166 110 Y HN -0.078 nan 8.280 nan 0.000 0.525 111 V N 0.514 120.050 119.914 -0.631 0.000 2.380 111 V HA -0.368 3.753 4.120 0.001 0.000 0.251 111 V C 2.541 178.340 176.094 -0.492 0.000 1.063 111 V CA 1.994 63.800 62.300 -0.823 0.000 1.055 111 V CB -1.248 30.429 31.823 -0.243 0.000 0.657 111 V HN 0.464 nan 8.190 nan 0.000 0.455 112 A N 0.368 123.026 122.820 -0.270 0.000 2.032 112 A HA -0.126 4.195 4.320 0.001 0.000 0.221 112 A C 2.218 179.754 177.584 -0.081 0.000 1.165 112 A CA 1.868 53.829 52.037 -0.127 0.000 0.645 112 A CB -0.846 18.097 19.000 -0.095 0.000 0.807 112 A HN 0.595 nan 8.150 nan 0.000 0.453 113 G N -1.989 106.736 108.800 -0.124 0.000 2.985 113 G HA2 0.350 4.311 3.960 0.001 0.000 0.209 113 G HA3 0.350 4.311 3.960 0.001 0.000 0.209 113 G C 0.188 175.225 174.900 0.229 0.000 1.165 113 G CA -0.337 44.786 45.100 0.038 0.000 0.776 113 G HN 0.231 nan 8.290 nan 0.000 0.541 114 F N 0.765 120.758 119.950 0.072 0.000 2.370 114 F HA 0.446 4.973 4.527 0.001 0.000 0.319 114 F C -1.822 174.005 175.800 0.046 0.000 1.129 114 F CA -3.701 54.336 58.000 0.062 0.000 1.109 114 F CB 0.274 39.316 39.000 0.071 0.000 1.262 114 F HN -0.184 nan 8.300 nan 0.000 0.534 115 P HA 0.036 nan 4.420 nan 0.000 0.267 115 P C 0.506 177.880 177.300 0.123 0.000 1.200 115 P CA 0.128 63.303 63.100 0.124 0.000 0.772 115 P CB 0.679 32.419 31.700 0.067 0.000 0.855 116 E N 1.433 121.684 120.200 0.086 0.000 2.097 116 E HA -0.201 4.150 4.350 0.001 0.000 0.196 116 E C 1.837 178.479 176.600 0.071 0.000 1.000 116 E CA 2.174 58.618 56.400 0.074 0.000 0.804 116 E CB -0.623 29.108 29.700 0.051 0.000 0.740 116 E HN 0.514 nan 8.360 nan 0.000 0.454 117 S N -0.320 115.414 115.700 0.057 0.000 2.382 117 S HA -0.222 4.248 4.470 0.001 0.000 0.228 117 S C 2.126 176.760 174.600 0.056 0.000 1.027 117 S CA 1.427 59.654 58.200 0.045 0.000 0.991 117 S CB -0.362 62.854 63.200 0.027 0.000 0.823 117 S HN 0.343 nan 8.310 nan 0.000 0.469 118 M N 1.407 121.051 119.600 0.073 0.000 2.156 118 M HA -0.014 4.467 4.480 0.001 0.000 0.264 118 M C 2.044 178.439 176.300 0.158 0.000 1.067 118 M CA 1.439 56.794 55.300 0.092 0.000 1.131 118 M CB -0.191 32.443 32.600 0.056 0.000 1.368 118 M HN 0.196 nan 8.290 nan 0.000 0.416 119 K N -0.595 119.913 120.400 0.180 0.000 2.103 119 K HA -0.134 4.186 4.320 0.001 0.000 0.207 119 K C 1.787 178.450 176.600 0.106 0.000 1.048 119 K CA 1.970 58.352 56.287 0.157 0.000 0.930 119 K CB -0.398 32.175 32.500 0.121 0.000 0.716 119 K HN 0.417 nan 8.250 nan 0.000 0.444 120 T N 1.282 115.886 114.554 0.083 0.000 2.737 120 T HA -0.125 4.226 4.350 0.001 0.000 0.265 120 T C 1.619 176.356 174.700 0.062 0.000 1.038 120 T CA 1.374 63.511 62.100 0.061 0.000 1.144 120 T CB -0.164 68.732 68.868 0.047 0.000 0.866 120 T HN 0.313 nan 8.240 nan 0.000 0.434 121 E N 0.927 121.165 120.200 0.064 0.000 2.118 121 E HA -0.059 4.292 4.350 0.001 0.000 0.195 121 E C 2.023 178.669 176.600 0.076 0.000 0.992 121 E CA 0.809 57.244 56.400 0.058 0.000 0.804 121 E CB -0.359 29.369 29.700 0.046 0.000 0.741 121 E HN 0.389 nan 8.360 nan 0.000 0.458 122 L N 1.163 122.448 121.223 0.103 0.000 2.450 122 L HA -0.183 4.158 4.340 0.001 0.000 0.224 122 L C 2.155 179.084 176.870 0.098 0.000 1.149 122 L CA 0.391 55.304 54.840 0.121 0.000 0.816 122 L CB -0.221 41.938 42.059 0.167 0.000 0.932 122 L HN 0.152 nan 8.230 nan 0.000 0.449 123 Q N -0.260 119.587 119.800 0.078 0.000 2.291 123 Q HA -0.043 4.298 4.340 0.001 0.000 0.206 123 Q C 0.615 176.653 176.000 0.063 0.000 0.976 123 Q CA 0.671 56.512 55.803 0.063 0.000 0.875 123 Q CB -0.343 28.425 28.738 0.050 0.000 0.927 123 Q HN 0.298 nan 8.270 nan 0.000 0.450 124 V N 2.808 122.762 119.914 0.067 0.000 2.498 124 V HA 0.212 4.333 4.120 0.001 0.000 0.279 124 V C 0.186 176.332 176.094 0.086 0.000 1.048 124 V CA -0.459 61.881 62.300 0.067 0.000 0.967 124 V CB 1.185 33.043 31.823 0.058 0.000 0.988 124 V HN 0.176 nan 8.190 nan 0.000 0.473 125 N N 3.655 122.407 118.700 0.088 0.000 2.732 125 N HA 0.473 5.214 4.740 0.001 0.000 0.247 125 N C -0.204 175.372 175.510 0.110 0.000 1.305 125 N CA 0.807 53.923 53.050 0.110 0.000 0.762 125 N CB 1.153 39.703 38.487 0.106 0.000 1.361 125 N HN 1.088 nan 8.380 nan 0.000 0.545 126 G N 1.990 110.862 108.800 0.119 0.000 2.741 126 G HA2 -0.092 3.869 3.960 0.001 0.000 0.222 126 G HA3 -0.092 3.869 3.960 0.001 0.000 0.222 126 G C -0.993 173.962 174.900 0.090 0.000 1.364 126 G CA 0.179 45.348 45.100 0.116 0.000 0.866 126 G HN 0.846 nan 8.290 nan 0.000 0.555 127 E N -2.145 118.106 120.200 0.086 0.000 2.447 127 E HA 0.663 5.013 4.350 0.001 0.000 0.279 127 E C -0.390 176.249 176.600 0.064 0.000 1.053 127 E CA -0.537 55.904 56.400 0.068 0.000 0.840 127 E CB 0.504 30.242 29.700 0.063 0.000 1.409 127 E HN 0.753 nan 8.360 nan 0.000 0.461 128 S N -0.619 115.112 115.700 0.052 0.000 2.552 128 S HA 0.508 4.979 4.470 0.001 0.000 0.289 128 S C 0.032 174.661 174.600 0.047 0.000 1.304 128 S CA 0.694 58.921 58.200 0.045 0.000 1.063 128 S CB 0.493 63.714 63.200 0.036 0.000 0.848 128 S HN 0.720 nan 8.310 nan 0.000 0.499 129 G N 1.193 110.019 108.800 0.044 0.000 2.476 129 G HA2 0.373 4.334 3.960 0.001 0.000 0.309 129 G HA3 0.373 4.334 3.960 0.001 0.000 0.309 129 G C -0.996 173.922 174.900 0.030 0.000 1.575 129 G CA -0.704 44.419 45.100 0.039 0.000 0.913 129 G HN 0.633 nan 8.290 nan 0.000 0.623 130 S N 0.819 116.528 115.700 0.015 0.000 2.537 130 S HA 0.540 5.011 4.470 0.001 0.000 0.275 130 S C 1.153 175.744 174.600 -0.016 0.000 1.272 130 S CA -0.213 57.989 58.200 0.004 0.000 1.050 130 S CB 0.227 63.428 63.200 0.001 0.000 0.961 130 S HN 0.825 nan 8.310 nan 0.000 0.496 131 R N 1.577 122.066 120.500 -0.019 0.000 3.127 131 R HA -0.111 4.229 4.340 0.001 0.000 0.247 131 R C -2.361 173.887 176.300 -0.087 0.000 0.896 131 R CA 0.478 56.550 56.100 -0.046 0.000 0.624 131 R CB -1.711 28.555 30.300 -0.057 0.000 1.154 131 R HN 0.558 nan 8.270 nan 0.000 0.474 132 P HA -0.030 nan 4.420 nan 0.000 0.274 132 P C -0.283 176.973 177.300 -0.074 0.000 1.256 132 P CA -0.186 62.890 63.100 -0.040 0.000 0.795 132 P CB 0.441 32.179 31.700 0.064 0.000 1.038 133 Y N -0.431 119.898 120.300 0.049 0.000 2.379 133 Y HA 0.375 4.926 4.550 0.001 0.000 0.337 133 Y C 1.126 177.028 175.900 0.004 0.000 1.238 133 Y CA 0.299 58.418 58.100 0.032 0.000 1.405 133 Y CB 0.157 38.609 38.460 -0.013 0.000 1.310 133 Y HN 0.409 nan 8.280 nan 0.000 0.569 134 A N 2.944 125.870 122.820 0.176 0.000 2.386 134 A HA 0.846 5.167 4.320 0.001 0.000 0.311 134 A C -1.438 176.076 177.584 -0.116 0.000 1.068 134 A CA -0.672 51.361 52.037 -0.007 0.000 0.743 134 A CB 0.801 19.896 19.000 0.159 0.000 1.258 134 A HN 0.594 nan 8.150 nan 0.000 0.429 135 I N 0.977 121.381 120.570 -0.277 0.000 2.582 135 I HA 0.543 4.714 4.170 0.001 0.000 0.292 135 I C -0.681 175.364 176.117 -0.121 0.000 1.066 135 I CA -0.642 60.519 61.300 -0.231 0.000 1.053 135 I CB 2.260 39.959 38.000 -0.501 0.000 1.241 135 I HN 0.279 nan 8.210 nan 0.000 0.421 136 V N 6.518 126.374 119.914 -0.096 0.000 2.483 136 V HA 0.537 4.658 4.120 0.001 0.000 0.297 136 V C -0.361 175.658 176.094 -0.124 0.000 1.027 136 V CA -0.433 61.772 62.300 -0.157 0.000 0.855 136 V CB 1.785 33.412 31.823 -0.327 0.000 0.995 136 V HN 0.494 nan 8.190 nan 0.000 0.424 137 I N 6.930 127.442 120.570 -0.097 0.000 2.448 137 I HA 0.388 4.558 4.170 0.001 0.000 0.281 137 I C -2.618 173.381 176.117 -0.197 0.000 1.027 137 I CA -1.936 59.258 61.300 -0.176 0.000 1.111 137 I CB 2.559 40.408 38.000 -0.251 0.000 1.236 137 I HN 0.408 nan 8.210 nan 0.000 0.452 138 P HA 0.395 nan 4.420 nan 0.000 0.275 138 P C -0.709 176.539 177.300 -0.087 0.000 1.227 138 P CA -0.015 63.018 63.100 -0.110 0.000 0.781 138 P CB 1.009 32.657 31.700 -0.086 0.000 0.906 139 I N 1.746 122.330 120.570 0.024 0.000 2.619 139 I HA 0.417 4.588 4.170 0.001 0.000 0.292 139 I C 0.038 176.250 176.117 0.158 0.000 1.100 139 I CA -0.808 60.547 61.300 0.092 0.000 1.043 139 I CB 2.628 40.708 38.000 0.134 0.000 1.239 139 I HN 0.150 nan 8.210 nan 0.000 0.420 140 K N 5.490 125.970 120.400 0.133 0.000 2.376 140 K HA 0.471 4.792 4.320 0.001 0.000 0.257 140 K C -0.941 175.733 176.600 0.124 0.000 0.939 140 K CA -0.821 55.553 56.287 0.144 0.000 0.809 140 K CB 1.243 33.808 32.500 0.109 0.000 1.121 140 K HN 0.319 nan 8.250 nan 0.000 0.425 141 K N 2.174 122.672 120.400 0.164 0.000 2.098 141 K HA 0.124 4.444 4.320 0.001 0.000 0.257 141 K C -0.255 176.401 176.600 0.093 0.000 0.999 141 K CA -0.514 55.760 56.287 -0.022 0.000 0.924 141 K CB 0.758 33.036 32.500 -0.370 0.000 1.028 141 K HN 0.811 nan 8.250 nan 0.000 0.466 142 D N -0.804 119.624 120.400 0.048 0.000 2.383 142 D HA 0.181 4.822 4.640 0.001 0.000 0.248 142 D C 0.781 177.200 176.300 0.199 0.000 1.170 142 D CA -0.454 53.627 54.000 0.135 0.000 0.977 142 D CB 0.543 41.408 40.800 0.108 0.000 1.120 142 D HN 0.346 nan 8.370 nan 0.000 0.481 143 A N 0.466 123.432 122.820 0.244 0.000 1.972 143 A HA -0.187 4.133 4.320 0.001 0.000 0.219 143 A C 1.857 179.590 177.584 0.249 0.000 1.169 143 A CA 1.458 53.682 52.037 0.312 0.000 0.635 143 A CB -0.815 18.320 19.000 0.225 0.000 0.810 143 A HN 0.630 nan 8.150 nan 0.000 0.446 144 E N -0.781 119.549 120.200 0.216 0.000 2.118 144 E HA -0.195 4.155 4.350 0.001 0.000 0.195 144 E C 1.668 178.353 176.600 0.141 0.000 0.992 144 E CA 1.136 57.667 56.400 0.217 0.000 0.804 144 E CB -0.325 29.549 29.700 0.289 0.000 0.741 144 E HN 0.827 nan 8.360 nan 0.000 0.458 145 W N 0.092 121.292 121.300 -0.166 0.000 2.335 145 W HA -0.231 4.429 4.660 0.001 0.000 0.311 145 W C 1.044 177.336 176.519 -0.378 0.000 1.213 145 W CA 1.372 58.383 57.345 -0.557 0.000 1.274 145 W CB -0.570 28.416 29.460 -0.789 0.000 1.148 145 W HN 0.191 nan 8.180 nan 0.000 0.498 146 W N 0.371 121.738 121.300 0.113 0.000 2.465 146 W HA 0.001 4.661 4.660 0.001 0.000 0.268 146 W C 2.624 179.114 176.519 -0.049 0.000 1.242 146 W CA 1.093 58.445 57.345 0.012 0.000 1.248 146 W CB -0.872 28.660 29.460 0.120 0.000 1.118 146 W HN -0.098 nan 8.180 nan 0.000 0.587 147 A N 0.278 123.181 122.820 0.139 0.000 2.066 147 A HA 0.048 4.369 4.320 0.001 0.000 0.218 147 A C 1.024 178.601 177.584 -0.011 0.000 1.157 147 A CA 0.388 52.470 52.037 0.076 0.000 0.670 147 A CB -0.684 18.365 19.000 0.082 0.000 0.804 147 A HN 0.121 nan 8.150 nan 0.000 0.453 148 L N 1.586 122.738 121.223 -0.118 0.000 2.461 148 L HA 0.134 4.474 4.340 0.001 0.000 0.272 148 L C 0.386 177.166 176.870 -0.150 0.000 1.197 148 L CA -0.621 54.109 54.840 -0.183 0.000 0.836 148 L CB 0.355 42.188 42.059 -0.377 0.000 1.105 148 L HN 0.508 nan 8.230 nan 0.000 0.477 149 D N 1.009 121.349 120.400 -0.099 0.000 2.433 149 D HA 0.001 4.642 4.640 0.001 0.000 0.255 149 D C 0.599 176.862 176.300 -0.062 0.000 1.226 149 D CA -0.534 53.432 54.000 -0.057 0.000 1.015 149 D CB 0.538 41.322 40.800 -0.025 0.000 1.091 149 D HN 0.457 nan 8.370 nan 0.000 0.527 150 Q N -0.518 119.279 119.800 -0.006 0.000 2.084 150 Q HA -0.220 4.121 4.340 0.001 0.000 0.202 150 Q C 1.877 177.917 176.000 0.067 0.000 0.978 150 Q CA 2.126 57.960 55.803 0.052 0.000 0.844 150 Q CB -0.254 28.507 28.738 0.039 0.000 0.898 150 Q HN 0.690 nan 8.270 nan 0.000 0.426 151 E N -0.873 119.344 120.200 0.029 0.000 2.077 151 E HA -0.216 4.134 4.350 0.001 0.000 0.193 151 E C 1.760 178.364 176.600 0.008 0.000 0.989 151 E CA 1.114 57.534 56.400 0.034 0.000 0.800 151 E CB -0.275 29.438 29.700 0.021 0.000 0.746 151 E HN 0.486 nan 8.360 nan 0.000 0.452 152 A N 1.153 123.948 122.820 -0.043 0.000 1.902 152 A HA -0.163 4.157 4.320 0.001 0.000 0.217 152 A C 2.170 179.656 177.584 -0.164 0.000 1.181 152 A CA 1.460 53.445 52.037 -0.087 0.000 0.623 152 A CB -0.444 18.487 19.000 -0.115 0.000 0.818 152 A HN 0.171 nan 8.150 nan 0.000 0.443 153 R N -1.020 119.323 120.500 -0.262 0.000 2.115 153 R HA -0.069 4.272 4.340 0.001 0.000 0.230 153 R C 2.203 178.297 176.300 -0.344 0.000 1.111 153 R CA 1.630 57.448 56.100 -0.471 0.000 0.976 153 R CB -0.558 29.381 30.300 -0.602 0.000 0.870 153 R HN 0.540 nan 8.270 nan 0.000 0.445 154 T N 0.834 115.358 114.554 -0.051 0.000 2.746 154 T HA -0.147 4.204 4.350 0.001 0.000 0.267 154 T C 1.933 176.709 174.700 0.128 0.000 1.039 154 T CA 1.431 63.608 62.100 0.127 0.000 1.142 154 T CB -0.222 68.805 68.868 0.266 0.000 0.866 154 T HN 0.366 nan 8.240 nan 0.000 0.444 155 A N 1.268 124.122 122.820 0.056 0.000 1.908 155 A HA -0.018 4.302 4.320 0.001 0.000 0.218 155 A C 2.307 179.902 177.584 0.018 0.000 1.181 155 A CA 1.288 53.349 52.037 0.041 0.000 0.627 155 A CB -0.847 18.166 19.000 0.020 0.000 0.818 155 A HN 0.484 nan 8.150 nan 0.000 0.445 156 L N -1.279 119.947 121.223 0.006 0.000 2.109 156 L HA -0.152 4.188 4.340 0.001 0.000 0.207 156 L C 2.651 179.560 176.870 0.064 0.000 1.086 156 L CA 0.811 55.688 54.840 0.063 0.000 0.760 156 L CB -0.467 41.681 42.059 0.149 0.000 0.910 156 L HN 0.314 nan 8.230 nan 0.000 0.437 157 M N -0.627 118.973 119.600 -0.000 0.000 2.254 157 M HA -0.187 4.293 4.480 0.001 0.000 0.265 157 M C 2.170 178.471 176.300 0.002 0.000 1.066 157 M CA 1.388 56.695 55.300 0.012 0.000 1.123 157 M CB -1.033 31.479 32.600 -0.146 0.000 1.388 157 M HN 0.315 nan 8.290 nan 0.000 0.425 158 Q N 0.398 120.103 119.800 -0.158 0.000 2.084 158 Q HA -0.219 4.121 4.340 0.001 0.000 0.202 158 Q C 2.000 177.830 176.000 -0.283 0.000 0.978 158 Q CA 1.776 57.220 55.803 -0.598 0.000 0.844 158 Q CB 0.017 28.518 28.738 -0.395 0.000 0.898 158 Q HN 0.596 nan 8.270 nan 0.000 0.426 159 E N -0.826 119.314 120.200 -0.101 0.000 2.047 159 E HA -0.279 4.072 4.350 0.001 0.000 0.191 159 E C 1.852 178.448 176.600 -0.006 0.000 0.987 159 E CA 1.289 57.662 56.400 -0.045 0.000 0.799 159 E CB -0.176 29.524 29.700 0.001 0.000 0.752 159 E HN 0.539 nan 8.360 nan 0.000 0.449 160 H N -0.158 118.872 119.070 -0.067 0.000 2.265 160 H HA -0.142 4.415 4.556 0.001 0.000 0.293 160 H C 2.039 177.337 175.328 -0.050 0.000 1.089 160 H CA 2.960 58.982 56.048 -0.044 0.000 1.244 160 H CB -0.328 29.424 29.762 -0.017 0.000 1.355 160 H HN 0.087 nan 8.280 nan 0.000 0.485 161 T N -0.042 114.577 114.554 0.108 0.000 2.684 161 T HA -0.255 4.095 4.350 0.001 0.000 0.267 161 T C 1.969 176.634 174.700 -0.058 0.000 1.036 161 T CA 1.574 63.690 62.100 0.027 0.000 1.148 161 T CB -0.449 68.371 68.868 -0.081 0.000 0.863 161 T HN 0.332 nan 8.240 nan 0.000 0.436 162 Q N 1.445 121.178 119.800 -0.112 0.000 2.077 162 Q HA -0.100 4.241 4.340 0.001 0.000 0.206 162 Q C 2.284 178.246 176.000 -0.063 0.000 0.989 162 Q CA 2.094 57.842 55.803 -0.092 0.000 0.853 162 Q CB -0.779 27.899 28.738 -0.099 0.000 0.907 162 Q HN 0.545 nan 8.270 nan 0.000 0.418 163 A N -0.286 122.490 122.820 -0.074 0.000 1.969 163 A HA 0.048 4.369 4.320 0.001 0.000 0.218 163 A C 2.152 179.732 177.584 -0.005 0.000 1.169 163 A CA 1.595 53.593 52.037 -0.065 0.000 0.635 163 A CB -0.830 18.097 19.000 -0.122 0.000 0.810 163 A HN 0.503 nan 8.150 nan 0.000 0.445 164 A N -0.525 122.279 122.820 -0.025 0.000 2.169 164 A HA 0.243 4.563 4.320 0.001 0.000 0.212 164 A C 1.932 179.600 177.584 0.140 0.000 1.153 164 A CA 0.631 52.718 52.037 0.084 0.000 0.756 164 A CB -0.475 18.520 19.000 -0.008 0.000 0.813 164 A HN 0.455 nan 8.150 nan 0.000 0.471 165 L N -0.322 120.920 121.223 0.031 0.000 2.081 165 L HA -0.137 4.204 4.340 0.001 0.000 0.212 165 L C -0.636 176.173 176.870 -0.101 0.000 1.080 165 L CA 1.301 56.133 54.840 -0.014 0.000 0.754 165 L CB -1.421 40.617 42.059 -0.035 0.000 0.893 165 L HN 0.235 nan 8.230 nan 0.000 0.433 166 P HA -0.136 nan 4.420 nan 0.000 0.234 166 P C 0.296 177.154 177.300 -0.736 0.000 1.167 166 P CA 1.243 64.013 63.100 -0.550 0.000 0.763 166 P CB -0.029 31.200 31.700 -0.785 0.000 0.835 167 Y N -2.366 117.925 120.300 -0.015 0.000 2.584 167 Y HA 0.255 4.806 4.550 0.001 0.000 0.254 167 Y C 1.788 177.716 175.900 0.046 0.000 1.177 167 Y CA -0.276 57.828 58.100 0.006 0.000 1.216 167 Y CB -0.682 37.762 38.460 -0.027 0.000 1.172 167 Y HN -0.183 nan 8.280 nan 0.000 0.529 168 L N 0.282 121.569 121.223 0.106 0.000 2.046 168 L HA -0.231 4.110 4.340 0.001 0.000 0.208 168 L C 2.518 179.456 176.870 0.112 0.000 1.077 168 L CA 1.814 56.723 54.840 0.115 0.000 0.747 168 L CB -0.166 41.938 42.059 0.075 0.000 0.896 168 L HN 0.175 nan 8.230 nan 0.000 0.432 169 K N -0.447 120.001 120.400 0.080 0.000 2.166 169 K HA -0.088 4.232 4.320 0.001 0.000 0.201 169 K C 2.053 178.713 176.600 0.100 0.000 1.052 169 K CA 1.444 57.777 56.287 0.076 0.000 0.969 169 K CB 0.141 32.667 32.500 0.045 0.000 0.761 169 K HN 0.353 nan 8.250 nan 0.000 0.459 170 T N -1.879 112.745 114.554 0.117 0.000 3.067 170 T HA 0.111 4.462 4.350 0.001 0.000 0.261 170 T C 0.540 175.347 174.700 0.178 0.000 1.110 170 T CA -0.109 62.075 62.100 0.140 0.000 1.113 170 T CB 0.319 69.277 68.868 0.150 0.000 0.917 170 T HN -0.121 nan 8.240 nan 0.000 0.499 171 V N 1.585 121.625 119.914 0.210 0.000 2.483 171 V HA 0.431 4.552 4.120 0.001 0.000 0.297 171 V C -0.269 175.972 176.094 0.246 0.000 1.027 171 V CA -1.466 60.979 62.300 0.241 0.000 0.855 171 V CB 1.868 33.866 31.823 0.291 0.000 0.995 171 V HN 0.283 nan 8.190 nan 0.000 0.424 172 K N 5.418 125.949 120.400 0.218 0.000 2.218 172 K HA 0.585 4.906 4.320 0.001 0.000 0.276 172 K C -0.033 176.718 176.600 0.251 0.000 1.022 172 K CA -0.592 55.818 56.287 0.205 0.000 0.946 172 K CB 0.847 33.447 32.500 0.168 0.000 1.000 172 K HN 0.863 nan 8.250 nan 0.000 0.468 173 R N 2.300 122.931 120.500 0.218 0.000 2.750 173 R HA 0.494 4.834 4.340 0.001 0.000 0.281 173 R C -1.444 174.891 176.300 0.058 0.000 0.972 173 R CA -1.132 55.049 56.100 0.136 0.000 0.912 173 R CB 1.753 32.222 30.300 0.281 0.000 1.187 173 R HN 0.467 nan 8.270 nan 0.000 0.464 174 K N 2.326 122.692 120.400 -0.056 0.000 2.543 174 K HA 0.369 4.689 4.320 0.001 0.000 0.255 174 K C -2.027 174.486 176.600 -0.145 0.000 0.934 174 K CA -0.895 55.366 56.287 -0.043 0.000 0.810 174 K CB 2.073 34.613 32.500 0.067 0.000 1.315 174 K HN 0.511 nan 8.250 nan 0.000 0.433 175 L N 4.302 125.399 121.223 -0.210 0.000 2.341 175 L HA 0.544 4.884 4.340 0.001 0.000 0.278 175 L C -1.890 174.838 176.870 -0.237 0.000 1.005 175 L CA -0.248 54.510 54.840 -0.138 0.000 0.818 175 L CB 1.041 43.056 42.059 -0.072 0.000 1.259 175 L HN 0.582 nan 8.230 nan 0.000 0.418 176 Y N 3.217 123.577 120.300 0.100 0.000 2.393 176 Y HA 0.468 5.019 4.550 0.001 0.000 0.341 176 Y C -0.133 175.835 175.900 0.112 0.000 0.988 176 Y CA -0.669 57.528 58.100 0.163 0.000 1.078 176 Y CB 1.496 40.077 38.460 0.202 0.000 1.203 176 Y HN 0.457 nan 8.280 nan 0.000 0.453 177 H N 1.632 120.890 119.070 0.314 0.000 2.705 177 H HA 0.128 4.684 4.556 0.001 0.000 0.291 177 H C 0.196 175.586 175.328 0.103 0.000 1.085 177 H CA 0.026 56.189 56.048 0.191 0.000 1.357 177 H CB 1.828 31.682 29.762 0.153 0.000 1.419 177 H HN 0.699 nan 8.280 nan 0.000 0.462 178 S N 2.441 118.172 115.700 0.052 0.000 2.505 178 S HA 0.005 4.475 4.470 0.001 0.000 0.216 178 S C 0.516 175.121 174.600 0.008 0.000 1.018 178 S CA -0.256 57.983 58.200 0.064 0.000 0.911 178 S CB 0.354 63.578 63.200 0.039 0.000 0.818 178 S HN 0.570 nan 8.310 nan 0.000 0.497 179 T N 1.886 116.391 114.554 -0.081 0.000 2.905 179 T HA 0.386 4.736 4.350 0.001 0.000 0.299 179 T C 1.315 175.992 174.700 -0.039 0.000 1.024 179 T CA 0.992 63.035 62.100 -0.095 0.000 1.151 179 T CB 0.403 69.162 68.868 -0.183 0.000 0.987 179 T HN 0.667 nan 8.240 nan 0.000 0.535 180 G N 2.258 111.041 108.800 -0.029 0.000 2.217 180 G HA2 -0.247 3.714 3.960 0.001 0.000 0.246 180 G HA3 -0.247 3.714 3.960 0.001 0.000 0.246 180 G C 0.734 175.645 174.900 0.018 0.000 0.990 180 G CA 0.256 45.348 45.100 -0.012 0.000 0.627 180 G HN 0.665 nan 8.290 nan 0.000 0.522 181 L N 0.555 121.807 121.223 0.048 0.000 2.554 181 L HA 0.405 4.746 4.340 0.001 0.000 0.225 181 L C 0.981 177.923 176.870 0.119 0.000 1.104 181 L CA 0.819 55.713 54.840 0.090 0.000 0.866 181 L CB -0.068 42.080 42.059 0.149 0.000 1.047 181 L HN 0.570 nan 8.230 nan 0.000 0.468 182 D N -3.996 116.444 120.400 0.067 0.000 3.213 182 D HA 0.032 4.672 4.640 0.001 0.000 0.357 182 D C -0.408 175.902 176.300 0.016 0.000 1.446 182 D CA -0.605 53.419 54.000 0.041 0.000 0.893 182 D CB 0.050 40.866 40.800 0.026 0.000 1.466 182 D HN -0.327 nan 8.370 nan 0.000 0.541 183 D N -0.664 119.739 120.400 0.005 0.000 2.328 183 D HA 0.198 4.839 4.640 0.001 0.000 0.226 183 D C 0.311 176.618 176.300 0.012 0.000 1.066 183 D CA 0.399 54.404 54.000 0.007 0.000 0.861 183 D CB 0.482 41.285 40.800 0.005 0.000 0.912 183 D HN 0.369 nan 8.370 nan 0.000 0.521 184 V N -2.920 116.998 119.914 0.006 0.000 3.074 184 V HA 0.436 4.557 4.120 0.001 0.000 0.314 184 V C 0.549 176.626 176.094 -0.029 0.000 1.117 184 V CA -0.776 61.530 62.300 0.010 0.000 1.014 184 V CB 2.554 34.384 31.823 0.012 0.000 1.057 184 V HN -0.330 nan 8.190 nan 0.000 0.438 185 D N 0.311 120.679 120.400 -0.053 0.000 2.240 185 D HA 0.224 4.865 4.640 0.001 0.000 0.206 185 D C -0.184 175.724 176.300 -0.653 0.000 0.963 185 D CA 1.631 55.446 54.000 -0.308 0.000 0.863 185 D CB 0.293 40.968 40.800 -0.209 0.000 0.973 185 D HN 0.522 nan 8.370 nan 0.000 0.501 186 F N -0.145 119.851 119.950 0.076 0.000 2.588 186 F HA 0.463 4.991 4.527 0.001 0.000 0.310 186 F C -0.308 175.493 175.800 0.000 0.000 1.082 186 F CA -1.012 57.004 58.000 0.027 0.000 0.929 186 F CB 1.813 40.805 39.000 -0.012 0.000 1.254 186 F HN -0.382 nan 8.300 nan 0.000 0.455 187 I N 1.779 122.474 120.570 0.208 0.000 2.362 187 I HA 0.411 4.582 4.170 0.001 0.000 0.289 187 I C -0.312 175.874 176.117 0.115 0.000 0.994 187 I CA -0.597 60.731 61.300 0.047 0.000 1.158 187 I CB 1.869 39.800 38.000 -0.115 0.000 1.315 187 I HN 0.647 nan 8.210 nan 0.000 0.451 188 T N 2.582 117.135 114.554 -0.001 0.000 2.867 188 T HA 0.555 4.905 4.350 0.001 0.000 0.282 188 T C -0.937 173.628 174.700 -0.224 0.000 1.000 188 T CA -0.670 61.385 62.100 -0.075 0.000 1.042 188 T CB 1.590 70.509 68.868 0.086 0.000 0.973 188 T HN 0.447 nan 8.240 nan 0.000 0.465 189 Y N 2.469 122.391 120.300 -0.631 0.000 2.442 189 Y HA 0.665 5.216 4.550 0.001 0.000 0.344 189 Y C -2.201 173.191 175.900 -0.846 0.000 0.976 189 Y CA -1.944 55.883 58.100 -0.454 0.000 1.040 189 Y CB 1.518 40.025 38.460 0.078 0.000 1.228 189 Y HN 0.749 nan 8.280 nan 0.000 0.451 190 F N 2.835 122.406 119.950 -0.633 0.000 2.588 190 F HA 0.557 5.085 4.527 0.001 0.000 0.310 190 F C -0.765 174.642 175.800 -0.655 0.000 1.082 190 F CA -0.975 56.737 58.000 -0.481 0.000 0.929 190 F CB 2.291 41.106 39.000 -0.309 0.000 1.254 190 F HN 0.386 nan 8.300 nan 0.000 0.455 191 E N 0.421 120.535 120.200 -0.142 0.000 2.238 191 E HA 0.669 5.019 4.350 0.001 0.000 0.267 191 E C -1.101 175.535 176.600 0.061 0.000 0.887 191 E CA -0.943 55.431 56.400 -0.043 0.000 0.769 191 E CB 2.761 32.499 29.700 0.063 0.000 1.187 191 E HN 0.538 nan 8.360 nan 0.000 0.416 192 T N 0.820 115.425 114.554 0.086 0.000 2.889 192 T HA 0.126 4.477 4.350 0.001 0.000 0.315 192 T C -0.286 174.541 174.700 0.213 0.000 1.291 192 T CA -0.525 61.661 62.100 0.142 0.000 1.028 192 T CB 1.385 70.336 68.868 0.138 0.000 1.235 192 T HN 0.371 nan 8.240 nan 0.000 0.491 193 E N 1.852 122.164 120.200 0.187 0.000 2.385 193 E HA 0.132 4.483 4.350 0.001 0.000 0.194 193 E C 0.234 176.997 176.600 0.272 0.000 1.013 193 E CA 0.443 56.966 56.400 0.205 0.000 0.866 193 E CB 0.372 30.143 29.700 0.119 0.000 0.832 193 E HN 0.426 nan 8.360 nan 0.000 0.500 194 R N 0.925 121.551 120.500 0.211 0.000 2.363 194 R HA 0.349 4.689 4.340 0.001 0.000 0.297 194 R C 1.071 177.434 176.300 0.105 0.000 1.208 194 R CA -0.159 56.031 56.100 0.151 0.000 1.121 194 R CB 0.858 31.235 30.300 0.129 0.000 1.124 194 R HN -0.042 nan 8.270 nan 0.000 0.561 195 L N 1.186 122.407 121.223 -0.002 0.000 2.201 195 L HA -0.162 4.179 4.340 0.001 0.000 0.212 195 L C 2.329 179.227 176.870 0.048 0.000 1.105 195 L CA 1.442 56.245 54.840 -0.061 0.000 0.775 195 L CB -0.066 41.806 42.059 -0.312 0.000 0.913 195 L HN 0.651 nan 8.230 nan 0.000 0.440 196 E N 0.174 120.395 120.200 0.034 0.000 2.150 196 E HA -0.236 4.114 4.350 0.001 0.000 0.193 196 E C 1.492 178.157 176.600 0.109 0.000 0.985 196 E CA 1.230 57.668 56.400 0.064 0.000 0.814 196 E CB 0.204 29.922 29.700 0.029 0.000 0.752 196 E HN 0.407 nan 8.360 nan 0.000 0.466 197 D N -0.131 120.340 120.400 0.119 0.000 2.117 197 D HA -0.159 4.482 4.640 0.001 0.000 0.197 197 D C 1.474 177.774 176.300 0.000 0.000 0.987 197 D CA 0.735 54.825 54.000 0.150 0.000 0.829 197 D CB -0.342 40.589 40.800 0.218 0.000 0.961 197 D HN 0.202 nan 8.370 nan 0.000 0.460 198 F N 0.834 120.723 119.950 -0.102 0.000 2.102 198 F HA -0.193 4.334 4.527 0.001 0.000 0.298 198 F C 2.399 178.033 175.800 -0.277 0.000 1.105 198 F CA 1.770 59.635 58.000 -0.226 0.000 1.239 198 F CB -0.580 38.318 39.000 -0.170 0.000 0.991 198 F HN 0.067 nan 8.300 nan 0.000 0.474 199 H N 0.197 119.125 119.070 -0.237 0.000 2.319 199 H HA -0.181 4.375 4.556 0.001 0.000 0.299 199 H C 2.046 177.138 175.328 -0.394 0.000 1.092 199 H CA 2.459 58.329 56.048 -0.297 0.000 1.302 199 H CB -0.576 29.104 29.762 -0.136 0.000 1.373 199 H HN 0.171 nan 8.280 nan 0.000 0.497 200 N N 0.341 118.781 118.700 -0.434 0.000 2.166 200 N HA -0.135 4.606 4.740 0.001 0.000 0.186 200 N C 2.064 177.120 175.510 -0.757 0.000 1.019 200 N CA 1.163 53.938 53.050 -0.458 0.000 0.856 200 N CB -0.531 37.908 38.487 -0.081 0.000 0.993 200 N HN 0.396 nan 8.380 nan 0.000 0.426 201 L N 1.003 121.511 121.223 -1.191 0.000 1.989 201 L HA -0.096 4.245 4.340 0.001 0.000 0.211 201 L C 1.971 178.301 176.870 -0.899 0.000 1.071 201 L CA 1.472 55.464 54.840 -1.413 0.000 0.749 201 L CB -0.780 40.500 42.059 -1.299 0.000 0.890 201 L HN -0.085 nan 8.230 nan 0.000 0.431 202 V N 0.162 119.512 119.914 -0.940 0.000 2.343 202 V HA -0.266 3.854 4.120 0.001 0.000 0.247 202 V C 2.809 178.521 176.094 -0.636 0.000 1.051 202 V CA 1.921 63.783 62.300 -0.731 0.000 1.036 202 V CB -0.926 30.484 31.823 -0.689 0.000 0.654 202 V HN 0.562 nan 8.190 nan 0.000 0.451 203 R N 1.457 121.556 120.500 -0.668 0.000 2.105 203 R HA -0.120 4.220 4.340 0.001 0.000 0.239 203 R C 2.097 178.127 176.300 -0.450 0.000 1.135 203 R CA 2.014 57.781 56.100 -0.555 0.000 0.967 203 R CB -0.982 28.994 30.300 -0.539 0.000 0.861 203 R HN 0.433 nan 8.270 nan 0.000 0.442 204 A N 0.305 122.874 122.820 -0.417 0.000 1.933 204 A HA -0.049 4.272 4.320 0.001 0.000 0.218 204 A C 2.241 179.638 177.584 -0.311 0.000 1.175 204 A CA 1.420 53.284 52.037 -0.288 0.000 0.628 204 A CB -0.488 18.405 19.000 -0.179 0.000 0.814 204 A HN 0.375 nan 8.150 nan 0.000 0.444 205 L N -1.009 119.976 121.223 -0.397 0.000 2.313 205 L HA -0.141 4.199 4.340 0.001 0.000 0.214 205 L C 2.639 179.240 176.870 -0.447 0.000 1.119 205 L CA 0.746 55.366 54.840 -0.366 0.000 0.809 205 L CB -0.383 41.456 42.059 -0.367 0.000 0.933 205 L HN 0.476 nan 8.230 nan 0.000 0.449 206 Q N -0.474 118.906 119.800 -0.700 0.000 2.291 206 Q HA -0.237 4.103 4.340 0.001 0.000 0.206 206 Q C 2.126 177.757 176.000 -0.615 0.000 0.976 206 Q CA 1.024 56.121 55.803 -1.175 0.000 0.875 206 Q CB -0.015 28.077 28.738 -1.077 0.000 0.927 206 Q HN 0.402 nan 8.270 nan 0.000 0.450 207 Q N 1.036 120.625 119.800 -0.351 0.000 2.311 207 Q HA -0.029 4.312 4.340 0.001 0.000 0.203 207 Q C 0.529 176.475 176.000 -0.089 0.000 0.954 207 Q CA 0.434 56.127 55.803 -0.184 0.000 0.885 207 Q CB 0.270 28.912 28.738 -0.159 0.000 0.963 207 Q HN 0.281 nan 8.270 nan 0.000 0.471 208 V N -0.446 119.426 119.914 -0.071 0.000 2.775 208 V HA 0.152 4.273 4.120 0.001 0.000 0.299 208 V C 1.187 177.332 176.094 0.086 0.000 1.062 208 V CA -0.404 61.901 62.300 0.010 0.000 1.063 208 V CB 0.970 32.804 31.823 0.018 0.000 0.994 208 V HN 0.060 nan 8.190 nan 0.000 0.483 209 K N 1.180 121.637 120.400 0.096 0.000 2.113 209 K HA -0.186 4.135 4.320 0.001 0.000 0.208 209 K C 2.038 178.774 176.600 0.228 0.000 1.047 209 K CA 1.844 58.217 56.287 0.143 0.000 0.928 209 K CB -0.129 32.460 32.500 0.149 0.000 0.716 209 K HN 0.932 nan 8.250 nan 0.000 0.446 210 E N 0.989 121.319 120.200 0.217 0.000 2.118 210 E HA -0.227 4.124 4.350 0.001 0.000 0.195 210 E C 1.812 178.438 176.600 0.044 0.000 0.992 210 E CA 1.094 57.578 56.400 0.139 0.000 0.804 210 E CB -0.170 29.549 29.700 0.032 0.000 0.741 210 E HN 0.274 nan 8.360 nan 0.000 0.458 211 F N 2.019 121.946 119.950 -0.039 0.000 2.126 211 F HA -0.155 4.373 4.527 0.001 0.000 0.299 211 F C 2.238 177.970 175.800 -0.113 0.000 1.096 211 F CA 1.745 59.682 58.000 -0.105 0.000 1.255 211 F CB -0.110 38.796 39.000 -0.156 0.000 0.997 211 F HN -0.044 nan 8.300 nan 0.000 0.479 212 R N -1.010 119.451 120.500 -0.066 0.000 2.285 212 R HA -0.110 4.231 4.340 0.001 0.000 0.213 212 R C 1.079 177.176 176.300 -0.338 0.000 1.068 212 R CA 0.988 56.964 56.100 -0.207 0.000 1.004 212 R CB -0.644 29.590 30.300 -0.110 0.000 0.873 212 R HN 0.463 nan 8.270 nan 0.000 0.467 213 H N 0.147 119.094 119.070 -0.206 0.000 2.517 213 H HA 0.175 4.732 4.556 0.001 0.000 0.282 213 H C -0.237 174.926 175.328 -0.275 0.000 1.023 213 H CA -0.121 55.817 56.048 -0.183 0.000 1.169 213 H CB 0.297 29.985 29.762 -0.123 0.000 1.454 213 H HN 0.049 nan 8.280 nan 0.000 0.556 214 N N 1.463 120.001 118.700 -0.270 0.000 2.415 214 N HA 0.005 4.745 4.740 0.001 0.000 0.246 214 N C 1.483 176.903 175.510 -0.150 0.000 1.078 214 N CA -0.023 52.899 53.050 -0.213 0.000 0.942 214 N CB 1.641 39.968 38.487 -0.266 0.000 1.140 214 N HN 0.238 nan 8.380 nan 0.000 0.501 215 R N 2.458 122.928 120.500 -0.049 0.000 2.092 215 R HA 0.057 4.398 4.340 0.001 0.000 0.231 215 R C 0.302 176.607 176.300 0.007 0.000 1.119 215 R CA 1.307 57.399 56.100 -0.014 0.000 0.970 215 R CB 0.317 30.639 30.300 0.036 0.000 0.864 215 R HN 0.498 nan 8.270 nan 0.000 0.440 216 R N -0.626 119.905 120.500 0.050 0.000 2.604 216 R HA 0.266 4.607 4.340 0.001 0.000 0.281 216 R C -1.974 174.442 176.300 0.193 0.000 1.020 216 R CA -0.657 55.505 56.100 0.104 0.000 0.899 216 R CB 0.997 31.342 30.300 0.075 0.000 1.205 216 R HN 0.101 nan 8.270 nan 0.000 0.450 217 F N 4.258 124.253 119.950 0.075 0.000 2.617 217 F HA 0.504 5.031 4.527 0.001 0.000 0.325 217 F C 0.197 176.072 175.800 0.125 0.000 1.179 217 F CA 0.909 58.954 58.000 0.075 0.000 0.965 217 F CB 1.675 40.690 39.000 0.025 0.000 1.232 217 F HN 0.914 nan 8.300 nan 0.000 0.461 218 G N 4.363 113.078 108.800 -0.141 0.000 2.498 218 G HA2 -0.168 3.793 3.960 0.001 0.000 0.245 218 G HA3 -0.168 3.793 3.960 0.001 0.000 0.245 218 G C -0.399 174.520 174.900 0.031 0.000 1.204 218 G CA -0.016 45.018 45.100 -0.109 0.000 0.933 218 G HN 1.478 nan 8.290 nan 0.000 0.574 219 H N -0.314 118.767 119.070 0.018 0.000 2.765 219 H HA -0.114 4.443 4.556 0.001 0.000 0.332 219 H C -1.994 173.327 175.328 -0.011 0.000 1.180 219 H CA 1.378 57.436 56.048 0.017 0.000 1.142 219 H CB -1.941 27.838 29.762 0.029 0.000 1.576 219 H HN 0.737 nan 8.280 nan 0.000 0.420 220 P HA 0.274 nan 4.420 nan 0.000 0.287 220 P C -0.139 177.114 177.300 -0.079 0.000 1.279 220 P CA -0.519 62.560 63.100 -0.036 0.000 0.867 220 P CB 1.489 33.179 31.700 -0.015 0.000 1.127 221 T N 2.184 116.685 114.554 -0.089 0.000 2.727 221 T HA 0.367 4.717 4.350 0.001 0.000 0.298 221 T C 0.258 174.930 174.700 -0.045 0.000 0.942 221 T CA -0.222 61.837 62.100 -0.068 0.000 0.997 221 T CB -0.358 68.491 68.868 -0.031 0.000 0.917 221 T HN 0.174 nan 8.240 nan 0.000 0.487 222 L N 4.451 125.640 121.223 -0.057 0.000 2.276 222 L HA 0.584 4.925 4.340 0.001 0.000 0.286 222 L C -0.417 176.433 176.870 -0.035 0.000 1.061 222 L CA -0.948 53.867 54.840 -0.041 0.000 0.807 222 L CB 1.049 43.074 42.059 -0.057 0.000 1.177 222 L HN 0.364 nan 8.230 nan 0.000 0.429 223 L N 3.099 124.320 121.223 -0.003 0.000 2.356 223 L HA 0.939 5.280 4.340 0.001 0.000 0.277 223 L C -0.170 176.747 176.870 0.078 0.000 0.996 223 L CA 0.202 55.050 54.840 0.013 0.000 0.822 223 L CB 1.692 43.753 42.059 0.004 0.000 1.256 223 L HN 0.574 nan 8.230 nan 0.000 0.413 224 G N 1.417 110.297 108.800 0.135 0.000 2.687 224 G HA2 0.610 4.570 3.960 0.001 0.000 0.291 224 G HA3 0.610 4.570 3.960 0.001 0.000 0.291 224 G C -1.407 173.658 174.900 0.275 0.000 1.420 224 G CA -0.126 45.101 45.100 0.211 0.000 0.796 224 G HN 0.670 nan 8.290 nan 0.000 0.485 225 T N -1.705 112.994 114.554 0.241 0.000 2.797 225 T HA 0.636 4.987 4.350 0.001 0.000 0.279 225 T C 0.004 174.802 174.700 0.162 0.000 0.991 225 T CA -0.524 61.657 62.100 0.135 0.000 0.979 225 T CB 1.633 70.512 68.868 0.018 0.000 0.943 225 T HN 0.577 nan 8.240 nan 0.000 0.444 226 M N 3.798 123.466 119.600 0.114 0.000 2.216 226 M HA 0.506 4.987 4.480 0.001 0.000 0.356 226 M C -0.520 175.737 176.300 -0.072 0.000 1.205 226 M CA 0.163 55.448 55.300 -0.025 0.000 1.122 226 M CB 0.502 33.122 32.600 0.034 0.000 1.571 226 M HN 1.091 nan 8.290 nan 0.000 0.464 227 S N 4.074 119.699 115.700 -0.125 0.000 2.595 227 S HA 0.633 5.104 4.470 0.001 0.000 0.270 227 S C -3.153 171.412 174.600 -0.059 0.000 1.145 227 S CA -1.307 56.858 58.200 -0.058 0.000 0.825 227 S CB 1.099 64.297 63.200 -0.004 0.000 1.107 227 S HN 0.462 nan 8.310 nan 0.000 0.461 228 P HA 0.117 nan 4.420 nan 0.000 0.264 228 P C 1.015 178.326 177.300 0.018 0.000 1.183 228 P CA -0.368 62.726 63.100 -0.010 0.000 0.763 228 P CB 0.295 31.998 31.700 0.006 0.000 0.807 229 L N 3.792 125.027 121.223 0.020 0.000 2.043 229 L HA -0.245 4.096 4.340 0.001 0.000 0.212 229 L C 1.379 178.295 176.870 0.078 0.000 1.075 229 L CA 2.173 57.050 54.840 0.062 0.000 0.752 229 L CB -1.157 40.933 42.059 0.052 0.000 0.891 229 L HN 0.283 nan 8.230 nan 0.000 0.432 230 D N -0.325 120.113 120.400 0.064 0.000 2.092 230 D HA -0.209 4.431 4.640 0.001 0.000 0.193 230 D C 2.119 178.476 176.300 0.096 0.000 0.994 230 D CA 1.721 55.767 54.000 0.076 0.000 0.828 230 D CB -0.169 40.666 40.800 0.057 0.000 0.963 230 D HN 0.522 nan 8.370 nan 0.000 0.450 231 E N -0.009 120.241 120.200 0.083 0.000 2.085 231 E HA -0.142 4.208 4.350 0.001 0.000 0.194 231 E C 2.345 179.030 176.600 0.142 0.000 0.994 231 E CA 0.580 57.036 56.400 0.094 0.000 0.801 231 E CB -0.073 29.667 29.700 0.066 0.000 0.743 231 E HN 0.321 nan 8.360 nan 0.000 0.453 232 I N 0.896 121.561 120.570 0.159 0.000 2.133 232 I HA -0.288 3.883 4.170 0.001 0.000 0.238 232 I C 2.408 178.752 176.117 0.379 0.000 1.074 232 I CA 1.030 62.484 61.300 0.258 0.000 1.342 232 I CB -0.266 37.863 38.000 0.215 0.000 1.053 232 I HN 0.110 nan 8.210 nan 0.000 0.404 233 L N 0.489 121.854 121.223 0.237 0.000 2.127 233 L HA -0.255 4.086 4.340 0.001 0.000 0.211 233 L C 2.612 179.675 176.870 0.322 0.000 1.089 233 L CA 1.428 56.406 54.840 0.229 0.000 0.757 233 L CB -0.639 41.490 42.059 0.118 0.000 0.899 233 L HN 0.389 nan 8.230 nan 0.000 0.434 234 E N 0.708 121.057 120.200 0.248 0.000 2.077 234 E HA -0.268 4.083 4.350 0.001 0.000 0.193 234 E C 2.147 178.900 176.600 0.255 0.000 0.989 234 E CA 1.303 57.833 56.400 0.216 0.000 0.800 234 E CB 0.101 29.890 29.700 0.149 0.000 0.746 234 E HN 0.390 nan 8.360 nan 0.000 0.452 235 K N -0.486 120.079 120.400 0.276 0.000 2.097 235 K HA -0.137 4.184 4.320 0.001 0.000 0.206 235 K C 1.841 178.629 176.600 0.313 0.000 1.049 235 K CA 1.403 57.827 56.287 0.228 0.000 0.933 235 K CB -0.169 32.422 32.500 0.152 0.000 0.717 235 K HN 0.155 nan 8.250 nan 0.000 0.442 236 F N 0.169 120.321 119.950 0.336 0.000 2.502 236 F HA -0.061 4.467 4.527 0.001 0.000 0.298 236 F C 2.031 178.141 175.800 0.518 0.000 1.111 236 F CA 0.741 58.994 58.000 0.422 0.000 1.445 236 F CB -0.093 38.971 39.000 0.106 0.000 1.081 236 F HN 0.009 nan 8.300 nan 0.000 0.558 237 A N -0.512 122.608 122.820 0.500 0.000 2.275 237 A HA 0.139 4.460 4.320 0.001 0.000 0.212 237 A C 0.754 178.458 177.584 0.199 0.000 1.201 237 A CA -0.085 52.139 52.037 0.311 0.000 0.843 237 A CB -0.425 18.716 19.000 0.235 0.000 0.873 237 A HN 0.452 nan 8.150 nan 0.000 0.492 238 Q N 0.000 119.951 119.800 0.251 0.000 2.315 238 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 238 Q CA 0.000 55.905 55.803 0.170 0.000 1.022 238 Q CB 0.000 28.811 28.738 0.122 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481