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 1x8q_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcTKNAIAQT GFNKDKYFNG DVWYVTDYLD LEPDDVPKRY cAALAAGTAS DATA SEQUENCE GKLKEALYHY DPKTQDTFYD VSELQVESLG KYTANFKKVD KNGNVKVAVT DATA SEQUENCE AGNYYTFTVM YADDSSALIH TcLHKGNKDL GDLYAVLNRN KDAAAGDKVK DATA SEQUENCE SAVSAATLEF SKFISTKENN cAYDNDSLKS LLTK 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 0.000 177.564 177.584 -0.033 0.000 1.274 1 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 c N 1.160 119.746 118.600 -0.023 0.000 2.398 2 c HA 0.743 5.313 4.570 0.001 0.000 0.364 2 c C 1.837 175.955 174.090 0.046 0.000 1.219 2 c CA 0.547 56.884 56.329 0.012 0.000 2.312 2 c CB 0.893 43.423 42.510 0.034 0.000 2.428 2 c HN 1.145 nan 8.230 nan 0.000 0.564 3 T N -2.166 112.422 114.554 0.057 0.000 3.016 3 T HA 0.189 4.540 4.350 0.001 0.000 0.271 3 T C 0.070 174.794 174.700 0.041 0.000 0.968 3 T CA -0.039 62.090 62.100 0.048 0.000 0.891 3 T CB 0.114 69.008 68.868 0.043 0.000 1.149 3 T HN 0.522 nan 8.240 nan 0.000 0.524 4 K N 2.868 123.288 120.400 0.034 0.000 2.244 4 K HA 0.466 4.787 4.320 0.001 0.000 0.260 4 K C -1.070 175.446 176.600 -0.140 0.000 0.951 4 K CA -0.622 55.639 56.287 -0.044 0.000 0.826 4 K CB 1.601 34.067 32.500 -0.057 0.000 1.108 4 K HN 0.099 nan 8.250 nan 0.000 0.433 5 N N 1.857 120.494 118.700 -0.105 0.000 2.645 5 N HA 0.154 4.894 4.740 0.001 0.000 0.233 5 N C -0.946 174.468 175.510 -0.159 0.000 1.058 5 N CA -0.273 52.706 53.050 -0.117 0.000 0.942 5 N CB 0.409 38.866 38.487 -0.051 0.000 1.210 5 N HN 0.598 nan 8.380 nan 0.000 0.512 6 A N 3.904 126.541 122.820 -0.305 0.000 2.477 6 A HA 0.276 4.597 4.320 0.001 0.000 0.246 6 A C 0.278 177.791 177.584 -0.118 0.000 1.078 6 A CA -0.201 51.697 52.037 -0.231 0.000 0.770 6 A CB 0.061 18.843 19.000 -0.363 0.000 1.011 6 A HN 0.601 nan 8.150 nan 0.000 0.494 7 I N 2.080 122.613 120.570 -0.063 0.000 2.342 7 I HA 0.340 4.511 4.170 0.001 0.000 0.291 7 I C 1.035 177.116 176.117 -0.059 0.000 1.010 7 I CA -0.186 61.084 61.300 -0.050 0.000 1.308 7 I CB 0.425 38.410 38.000 -0.024 0.000 1.400 7 I HN 0.733 nan 8.210 nan 0.000 0.488 8 A N 6.283 129.054 122.820 -0.083 0.000 2.386 8 A HA 0.136 4.456 4.320 0.001 0.000 0.248 8 A C 0.492 178.042 177.584 -0.058 0.000 1.082 8 A CA -0.317 51.645 52.037 -0.125 0.000 0.789 8 A CB 0.184 19.085 19.000 -0.166 0.000 1.025 8 A HN 0.791 nan 8.150 nan 0.000 0.490 9 Q N 0.736 120.499 119.800 -0.061 0.000 2.286 9 Q HA 0.062 4.403 4.340 0.001 0.000 0.290 9 Q C -0.356 175.702 176.000 0.096 0.000 1.049 9 Q CA 0.386 56.221 55.803 0.053 0.000 0.923 9 Q CB 0.221 29.024 28.738 0.108 0.000 1.183 9 Q HN 0.712 nan 8.270 nan 0.000 0.383 10 T N 3.388 117.996 114.554 0.090 0.000 2.902 10 T HA 0.238 4.589 4.350 0.001 0.000 0.301 10 T C 0.845 175.616 174.700 0.119 0.000 1.012 10 T CA 0.788 62.941 62.100 0.089 0.000 1.151 10 T CB 0.379 69.286 68.868 0.066 0.000 0.946 10 T HN 0.940 nan 8.240 nan 0.000 0.542 11 G N 3.017 111.889 108.800 0.120 0.000 2.160 11 G HA2 -0.261 3.699 3.960 0.001 0.000 0.251 11 G HA3 -0.261 3.699 3.960 0.001 0.000 0.251 11 G C 0.077 175.072 174.900 0.158 0.000 1.008 11 G CA -0.226 44.944 45.100 0.116 0.000 0.724 11 G HN 0.778 nan 8.290 nan 0.000 0.514 12 F N 1.318 121.295 119.950 0.045 0.000 2.623 12 F HA 0.328 4.856 4.527 0.002 0.000 0.383 12 F C 0.515 176.369 175.800 0.091 0.000 1.077 12 F CA -0.653 57.379 58.000 0.053 0.000 1.268 12 F CB 0.583 39.610 39.000 0.045 0.000 1.053 12 F HN 0.128 nan 8.300 nan 0.000 0.571 13 N N 6.277 124.640 118.700 -0.562 0.000 2.678 13 N HA 0.059 4.799 4.740 0.001 0.000 0.231 13 N C 0.777 175.842 175.510 -0.742 0.000 1.038 13 N CA -0.241 52.539 53.050 -0.450 0.000 0.932 13 N CB 0.618 39.002 38.487 -0.172 0.000 1.176 13 N HN 0.830 nan 8.380 nan 0.000 0.511 14 K N 1.829 121.865 120.400 -0.606 0.000 2.097 14 K HA -0.088 4.233 4.320 0.001 0.000 0.205 14 K C 0.254 176.950 176.600 0.159 0.000 1.050 14 K CA 1.074 57.244 56.287 -0.195 0.000 0.938 14 K CB 0.159 32.787 32.500 0.214 0.000 0.718 14 K HN 0.137 nan 8.250 nan 0.000 0.442 15 D N 1.347 121.788 120.400 0.067 0.000 2.178 15 D HA -0.071 4.569 4.640 0.001 0.000 0.202 15 D C 1.718 178.079 176.300 0.101 0.000 0.974 15 D CA 1.101 55.167 54.000 0.110 0.000 0.841 15 D CB 0.041 40.874 40.800 0.055 0.000 0.953 15 D HN 0.314 nan 8.370 nan 0.000 0.478 16 K N -0.497 119.931 120.400 0.048 0.000 2.057 16 K HA -0.140 4.180 4.320 0.001 0.000 0.206 16 K C 2.127 178.795 176.600 0.112 0.000 1.050 16 K CA 0.647 56.965 56.287 0.052 0.000 0.935 16 K CB -0.185 32.335 32.500 0.033 0.000 0.715 16 K HN 0.189 nan 8.250 nan 0.000 0.439 17 Y N 0.375 120.704 120.300 0.049 0.000 2.163 17 Y HA -0.118 4.433 4.550 0.002 0.000 0.288 17 Y C 0.674 176.609 175.900 0.058 0.000 1.136 17 Y CA 1.274 59.457 58.100 0.139 0.000 1.147 17 Y CB 0.116 38.639 38.460 0.104 0.000 0.987 17 Y HN -0.142 nan 8.280 nan 0.000 0.509 18 F N 2.109 122.239 119.950 0.301 0.000 2.752 18 F HA 0.156 4.683 4.527 0.001 0.000 0.332 18 F C 0.803 176.636 175.800 0.055 0.000 1.188 18 F CA -0.431 57.674 58.000 0.176 0.000 1.296 18 F CB -0.560 38.556 39.000 0.194 0.000 1.526 18 F HN 0.235 nan 8.300 nan 0.000 0.576 19 N N -0.114 118.640 118.700 0.090 0.000 2.236 19 N HA 0.161 4.902 4.740 0.001 0.000 0.196 19 N C 1.471 176.973 175.510 -0.014 0.000 1.114 19 N CA 0.621 53.685 53.050 0.023 0.000 0.859 19 N CB 0.453 38.917 38.487 -0.038 0.000 0.982 19 N HN 0.450 nan 8.380 nan 0.000 0.493 20 G N -0.356 108.441 108.800 -0.006 0.000 2.175 20 G HA2 -0.274 3.687 3.960 0.001 0.000 0.244 20 G HA3 -0.274 3.687 3.960 0.001 0.000 0.244 20 G C -0.332 174.511 174.900 -0.095 0.000 0.982 20 G CA 0.299 45.383 45.100 -0.027 0.000 0.641 20 G HN 0.606 nan 8.290 nan 0.000 0.527 21 D N -0.437 119.853 120.400 -0.183 0.000 2.466 21 D HA 0.607 5.247 4.640 0.001 0.000 0.262 21 D C 0.645 176.731 176.300 -0.356 0.000 1.177 21 D CA -0.335 53.501 54.000 -0.275 0.000 1.035 21 D CB 1.511 42.102 40.800 -0.349 0.000 1.105 21 D HN 0.194 nan 8.370 nan 0.000 0.551 22 V N 1.184 120.844 119.914 -0.423 0.000 2.539 22 V HA 0.364 4.485 4.120 0.001 0.000 0.292 22 V C -0.613 175.073 176.094 -0.679 0.000 1.045 22 V CA -0.464 61.548 62.300 -0.480 0.000 0.945 22 V CB 1.192 32.718 31.823 -0.495 0.000 0.993 22 V HN 0.464 nan 8.190 nan 0.000 0.464 23 W N 3.008 124.015 121.300 -0.487 0.000 2.587 23 W HA 0.637 5.298 4.660 0.002 0.000 0.324 23 W C -0.959 175.252 176.519 -0.513 0.000 1.040 23 W CA -0.521 56.590 57.345 -0.390 0.000 1.222 23 W CB 1.409 30.747 29.460 -0.204 0.000 1.381 23 W HN 0.443 nan 8.180 nan 0.000 0.483 24 Y N 1.768 122.149 120.300 0.134 0.000 2.342 24 Y HA 0.457 5.008 4.550 0.001 0.000 0.334 24 Y C 0.333 176.287 175.900 0.089 0.000 1.067 24 Y CA -1.271 56.807 58.100 -0.037 0.000 1.128 24 Y CB 0.833 39.190 38.460 -0.171 0.000 1.200 24 Y HN -0.029 nan 8.280 nan 0.000 0.464 25 V N 3.044 123.088 119.914 0.216 0.000 2.470 25 V HA 0.032 4.153 4.120 0.001 0.000 0.276 25 V C 0.877 177.137 176.094 0.276 0.000 1.040 25 V CA 0.599 63.041 62.300 0.237 0.000 1.008 25 V CB 0.633 32.575 31.823 0.199 0.000 0.990 25 V HN 1.086 nan 8.190 nan 0.000 0.477 26 T N 0.293 115.013 114.554 0.277 0.000 3.023 26 T HA 0.214 4.565 4.350 0.001 0.000 0.249 26 T C 0.155 175.023 174.700 0.280 0.000 1.050 26 T CA 0.107 62.361 62.100 0.257 0.000 1.088 26 T CB 0.173 69.172 68.868 0.219 0.000 0.946 26 T HN 0.641 nan 8.240 nan 0.000 0.480 27 D N -0.007 120.595 120.400 0.338 0.000 2.736 27 D HA 0.552 5.192 4.640 0.001 0.000 0.223 27 D C -1.586 175.006 176.300 0.487 0.000 1.231 27 D CA -0.829 53.368 54.000 0.329 0.000 0.818 27 D CB 1.603 42.611 40.800 0.347 0.000 1.587 27 D HN 0.478 nan 8.370 nan 0.000 0.463 28 Y N -0.178 120.300 120.300 0.296 0.000 2.588 28 Y HA 0.821 5.371 4.550 0.001 0.000 0.343 28 Y C -2.057 173.697 175.900 -0.245 0.000 1.065 28 Y CA -1.522 56.652 58.100 0.124 0.000 1.038 28 Y CB 1.251 39.735 38.460 0.041 0.000 1.297 28 Y HN 0.373 nan 8.280 nan 0.000 0.467 29 L N 2.997 124.027 121.223 -0.322 0.000 2.491 29 L HA 0.486 4.826 4.340 0.001 0.000 0.267 29 L C -1.730 175.070 176.870 -0.118 0.000 0.971 29 L CA -0.339 54.186 54.840 -0.526 0.000 0.857 29 L CB 1.557 42.862 42.059 -1.256 0.000 1.226 29 L HN 0.832 nan 8.230 nan 0.000 0.408 30 D N 4.408 124.785 120.400 -0.038 0.000 2.317 30 D HA 0.255 4.896 4.640 0.001 0.000 0.234 30 D C 0.902 177.182 176.300 -0.033 0.000 1.112 30 D CA -0.127 53.856 54.000 -0.028 0.000 0.840 30 D CB 1.200 41.997 40.800 -0.004 0.000 1.078 30 D HN 0.666 nan 8.370 nan 0.000 0.486 31 L N 2.562 123.779 121.223 -0.010 0.000 2.465 31 L HA 0.044 4.384 4.340 0.001 0.000 0.224 31 L C 1.037 177.899 176.870 -0.013 0.000 1.145 31 L CA 0.606 55.451 54.840 0.009 0.000 0.834 31 L CB 0.012 42.107 42.059 0.060 0.000 0.944 31 L HN 0.411 nan 8.230 nan 0.000 0.451 32 E N 0.645 120.826 120.200 -0.032 0.000 2.884 32 E HA 0.114 4.465 4.350 0.001 0.000 0.221 32 E C -1.539 175.038 176.600 -0.039 0.000 1.137 32 E CA -1.742 54.636 56.400 -0.036 0.000 1.160 32 E CB 0.700 30.372 29.700 -0.047 0.000 1.385 32 E HN 0.058 nan 8.360 nan 0.000 0.442 33 P HA -0.180 nan 4.420 nan 0.000 0.218 33 P C 0.175 177.462 177.300 -0.022 0.000 1.148 33 P CA 1.091 64.177 63.100 -0.024 0.000 0.822 33 P CB 0.309 31.993 31.700 -0.026 0.000 0.784 34 D N -0.298 120.086 120.400 -0.026 0.000 2.352 34 D HA -0.057 4.584 4.640 0.001 0.000 0.232 34 D C 0.953 177.228 176.300 -0.040 0.000 1.055 34 D CA 0.507 54.492 54.000 -0.026 0.000 0.891 34 D CB -0.410 40.376 40.800 -0.022 0.000 0.897 34 D HN 0.170 nan 8.370 nan 0.000 0.529 35 D N 0.015 120.382 120.400 -0.055 0.000 2.234 35 D HA -0.046 4.594 4.640 0.001 0.000 0.205 35 D C 0.982 177.217 176.300 -0.108 0.000 0.962 35 D CA 0.515 54.467 54.000 -0.080 0.000 0.855 35 D CB 0.614 41.358 40.800 -0.094 0.000 0.951 35 D HN 0.177 nan 8.370 nan 0.000 0.500 36 V N -2.965 116.884 119.914 -0.108 0.000 3.040 36 V HA 0.670 4.791 4.120 0.001 0.000 0.312 36 V C -2.787 173.254 176.094 -0.088 0.000 1.115 36 V CA -2.223 59.971 62.300 -0.177 0.000 0.998 36 V CB 1.837 33.472 31.823 -0.313 0.000 1.042 36 V HN -0.311 nan 8.190 nan 0.000 0.433 37 P HA 0.361 nan 4.420 nan 0.000 0.272 37 P C 0.023 177.401 177.300 0.130 0.000 1.240 37 P CA -0.356 62.772 63.100 0.048 0.000 0.791 37 P CB 0.657 32.438 31.700 0.134 0.000 0.978 38 K N 0.141 120.620 120.400 0.131 0.000 2.418 38 K HA 0.048 4.369 4.320 0.001 0.000 0.195 38 K C 0.179 176.905 176.600 0.209 0.000 1.035 38 K CA 0.596 56.979 56.287 0.160 0.000 1.003 38 K CB 0.192 32.734 32.500 0.071 0.000 0.793 38 K HN 0.288 nan 8.250 nan 0.000 0.494 39 R N 0.068 120.693 120.500 0.209 0.000 2.451 39 R HA 0.311 4.651 4.340 0.001 0.000 0.307 39 R C -1.633 174.821 176.300 0.257 0.000 0.965 39 R CA -0.634 55.585 56.100 0.198 0.000 0.865 39 R CB 1.346 31.704 30.300 0.096 0.000 1.174 39 R HN -0.030 nan 8.270 nan 0.000 0.455 40 Y N 0.546 120.906 120.300 0.101 0.000 2.656 40 Y HA 0.447 4.998 4.550 0.002 0.000 0.334 40 Y C -1.233 174.702 175.900 0.058 0.000 1.179 40 Y CA -0.573 57.523 58.100 -0.007 0.000 1.050 40 Y CB 1.867 40.226 38.460 -0.167 0.000 1.308 40 Y HN 0.598 nan 8.280 nan 0.000 0.456 41 c N 2.382 120.877 118.600 -0.175 0.000 2.888 41 c HA 1.005 5.575 4.570 0.001 0.000 0.308 41 c C -0.830 173.291 174.090 0.053 0.000 1.213 41 c CA -0.565 55.818 56.329 0.090 0.000 1.461 41 c CB 0.962 43.549 42.510 0.129 0.000 1.934 41 c HN 0.880 nan 8.230 nan 0.000 0.474 42 A N 1.360 124.321 122.820 0.235 0.000 2.604 42 A HA 1.024 5.345 4.320 0.001 0.000 0.295 42 A C -1.122 176.563 177.584 0.168 0.000 1.067 42 A CA 0.160 52.227 52.037 0.051 0.000 0.683 42 A CB 1.340 20.211 19.000 -0.215 0.000 1.281 42 A HN 2.082 nan 8.150 nan 0.000 0.407 43 A N 0.291 123.185 122.820 0.124 0.000 2.602 43 A HA 0.922 5.243 4.320 0.001 0.000 0.290 43 A C -1.233 176.368 177.584 0.028 0.000 1.114 43 A CA -0.004 52.043 52.037 0.016 0.000 0.683 43 A CB 1.020 19.934 19.000 -0.144 0.000 1.281 43 A HN 2.391 nan 8.150 nan 0.000 0.416 44 L N -2.409 118.806 121.223 -0.013 0.000 2.469 44 L HA 1.031 5.372 4.340 0.001 0.000 0.256 44 L C -0.432 176.441 176.870 0.004 0.000 1.006 44 L CA -0.890 53.975 54.840 0.042 0.000 0.832 44 L CB 1.829 43.933 42.059 0.074 0.000 1.421 44 L HN 1.379 nan 8.230 nan 0.000 0.410 45 A N 1.094 123.932 122.820 0.030 0.000 2.337 45 A HA 1.006 5.327 4.320 0.001 0.000 0.331 45 A C -0.534 177.087 177.584 0.062 0.000 1.137 45 A CA -0.135 51.903 52.037 0.001 0.000 0.807 45 A CB 1.641 20.632 19.000 -0.014 0.000 1.250 45 A HN 1.478 nan 8.150 nan 0.000 0.468 46 A N 0.471 123.325 122.820 0.056 0.000 2.408 46 A HA 0.883 5.204 4.320 0.001 0.000 0.295 46 A C -0.157 177.559 177.584 0.219 0.000 1.040 46 A CA 0.134 52.269 52.037 0.163 0.000 0.707 46 A CB 1.304 20.320 19.000 0.027 0.000 1.235 46 A HN 2.418 nan 8.150 nan 0.000 0.418 47 G N -0.109 108.884 108.800 0.322 0.000 2.506 47 G HA2 0.563 4.524 3.960 0.001 0.000 0.292 47 G HA3 0.563 4.524 3.960 0.001 0.000 0.292 47 G C -1.023 173.961 174.900 0.139 0.000 1.425 47 G CA -0.352 44.884 45.100 0.227 0.000 0.788 47 G HN 0.726 nan 8.290 nan 0.000 0.490 48 T N 0.651 115.254 114.554 0.082 0.000 2.799 48 T HA 0.654 5.005 4.350 0.001 0.000 0.286 48 T C 0.129 174.841 174.700 0.019 0.000 0.973 48 T CA 0.356 62.467 62.100 0.017 0.000 1.035 48 T CB 1.349 70.221 68.868 0.006 0.000 0.932 48 T HN 1.259 nan 8.240 nan 0.000 0.469 49 A N 2.416 125.241 122.820 0.009 0.000 2.332 49 A HA 0.624 4.944 4.320 0.001 0.000 0.300 49 A C 0.654 178.240 177.584 0.003 0.000 1.153 49 A CA -0.762 51.281 52.037 0.009 0.000 0.764 49 A CB 0.479 19.487 19.000 0.014 0.000 1.174 49 A HN 0.839 nan 8.150 nan 0.000 0.467 50 S N 1.345 117.046 115.700 0.003 0.000 3.559 50 S HA -0.136 4.335 4.470 0.001 0.000 0.369 50 S C 1.479 176.077 174.600 -0.002 0.000 0.987 50 S CA 1.845 60.046 58.200 0.001 0.000 1.187 50 S CB -1.458 61.742 63.200 0.001 0.000 0.914 50 S HN 2.772 nan 8.310 nan 0.000 0.480 51 G N -0.643 108.155 108.800 -0.003 0.000 2.199 51 G HA2 -0.300 3.661 3.960 0.001 0.000 0.254 51 G HA3 -0.300 3.661 3.960 0.001 0.000 0.254 51 G C -0.165 174.725 174.900 -0.016 0.000 0.982 51 G CA 0.577 45.672 45.100 -0.007 0.000 0.632 51 G HN 0.550 nan 8.290 nan 0.000 0.529 52 K N 0.095 120.484 120.400 -0.019 0.000 2.206 52 K HA 0.628 4.949 4.320 0.001 0.000 0.264 52 K C -0.251 176.317 176.600 -0.053 0.000 0.967 52 K CA -1.123 55.146 56.287 -0.030 0.000 0.844 52 K CB 2.267 34.758 32.500 -0.017 0.000 1.099 52 K HN 0.193 nan 8.250 nan 0.000 0.441 53 L N 3.495 124.658 121.223 -0.099 0.000 2.361 53 L HA 0.182 4.522 4.340 0.001 0.000 0.278 53 L C -0.403 176.386 176.870 -0.134 0.000 1.113 53 L CA 0.710 55.431 54.840 -0.198 0.000 0.849 53 L CB 0.186 42.039 42.059 -0.343 0.000 1.155 53 L HN 0.335 nan 8.230 nan 0.000 0.452 54 K N 4.353 124.716 120.400 -0.061 0.000 2.443 54 K HA 0.528 4.849 4.320 0.001 0.000 0.251 54 K C -1.357 175.304 176.600 0.101 0.000 0.972 54 K CA -0.699 55.602 56.287 0.022 0.000 0.833 54 K CB 2.281 34.807 32.500 0.042 0.000 1.317 54 K HN 0.597 nan 8.250 nan 0.000 0.441 55 E N 0.504 120.766 120.200 0.104 0.000 2.291 55 E HA 0.552 4.902 4.350 0.001 0.000 0.276 55 E C -1.758 174.930 176.600 0.148 0.000 0.896 55 E CA -0.626 55.850 56.400 0.126 0.000 0.774 55 E CB 1.816 31.568 29.700 0.087 0.000 1.227 55 E HN 0.654 nan 8.360 nan 0.000 0.413 56 A N 5.295 128.198 122.820 0.138 0.000 2.304 56 A HA 0.688 5.009 4.320 0.001 0.000 0.323 56 A C -0.988 176.707 177.584 0.186 0.000 1.195 56 A CA -0.590 51.551 52.037 0.173 0.000 0.826 56 A CB 0.483 19.573 19.000 0.150 0.000 1.184 56 A HN 0.593 nan 8.150 nan 0.000 0.496 57 L N 1.539 122.902 121.223 0.234 0.000 2.333 57 L HA 0.611 4.951 4.340 0.001 0.000 0.269 57 L C -0.909 176.118 176.870 0.261 0.000 1.010 57 L CA -0.863 54.096 54.840 0.198 0.000 0.818 57 L CB 1.839 43.997 42.059 0.166 0.000 1.306 57 L HN 0.779 nan 8.230 nan 0.000 0.430 58 Y N 0.738 121.014 120.300 -0.040 0.000 2.421 58 Y HA 0.534 5.084 4.550 0.001 0.000 0.339 58 Y C -1.197 174.529 175.900 -0.291 0.000 0.996 58 Y CA -0.676 57.255 58.100 -0.281 0.000 1.046 58 Y CB 1.352 39.659 38.460 -0.255 0.000 1.226 58 Y HN 0.518 nan 8.280 nan 0.000 0.445 59 H N 4.828 123.186 119.070 -1.186 0.000 2.572 59 H HA 0.513 5.070 4.556 0.001 0.000 0.359 59 H C -1.940 172.586 175.328 -1.337 0.000 1.134 59 H CA -0.753 54.624 56.048 -1.117 0.000 1.187 59 H CB 1.840 30.777 29.762 -1.375 0.000 1.597 59 H HN 0.624 nan 8.280 nan 0.000 0.524 60 Y N 1.708 121.333 120.300 -1.125 0.000 2.401 60 Y HA 0.197 4.747 4.550 0.001 0.000 0.330 60 Y C -1.535 173.738 175.900 -1.044 0.000 1.071 60 Y CA -0.973 56.583 58.100 -0.907 0.000 1.049 60 Y CB 1.528 39.573 38.460 -0.691 0.000 1.239 60 Y HN 0.642 nan 8.280 nan 0.000 0.437 61 D N 8.441 128.119 120.400 -1.204 0.000 2.347 61 D HA 0.254 4.894 4.640 0.001 0.000 0.235 61 D C -1.954 173.760 176.300 -0.976 0.000 1.149 61 D CA -2.210 51.227 54.000 -0.938 0.000 0.850 61 D CB 2.113 42.672 40.800 -0.402 0.000 1.061 61 D HN 0.384 nan 8.370 nan 0.000 0.487 62 P HA -0.072 nan 4.420 nan 0.000 0.229 62 P C 0.882 178.045 177.300 -0.229 0.000 1.160 62 P CA 0.507 63.384 63.100 -0.372 0.000 0.777 62 P CB 0.738 32.397 31.700 -0.068 0.000 0.814 63 K N -0.143 120.136 120.400 -0.203 0.000 2.099 63 K HA 0.025 4.346 4.320 0.001 0.000 0.203 63 K C 2.144 178.669 176.600 -0.125 0.000 1.047 63 K CA 1.923 58.143 56.287 -0.112 0.000 0.963 63 K CB -1.131 31.332 32.500 -0.061 0.000 0.759 63 K HN 0.245 nan 8.250 nan 0.000 0.451 64 T N -1.267 113.189 114.554 -0.164 0.000 3.067 64 T HA -0.003 4.348 4.350 0.001 0.000 0.257 64 T C 0.739 175.348 174.700 -0.152 0.000 1.105 64 T CA 0.288 62.315 62.100 -0.123 0.000 1.104 64 T CB 0.057 68.874 68.868 -0.086 0.000 0.925 64 T HN 0.276 nan 8.240 nan 0.000 0.498 65 Q N 0.113 119.724 119.800 -0.314 0.000 2.424 65 Q HA -0.179 4.162 4.340 0.001 0.000 0.234 65 Q C -0.503 175.379 176.000 -0.197 0.000 0.748 65 Q CA 0.883 56.501 55.803 -0.308 0.000 1.286 65 Q CB -2.251 26.481 28.738 -0.010 0.000 1.494 65 Q HN 0.680 nan 8.270 nan 0.000 0.683 66 D N 0.588 120.869 120.400 -0.198 0.000 2.458 66 D HA 0.253 4.894 4.640 0.001 0.000 0.243 66 D C -0.362 175.906 176.300 -0.052 0.000 1.146 66 D CA 1.245 55.221 54.000 -0.041 0.000 0.877 66 D CB 0.835 41.653 40.800 0.030 0.000 1.176 66 D HN 0.104 nan 8.370 nan 0.000 0.461 67 T N 2.512 117.135 114.554 0.114 0.000 2.889 67 T HA 0.660 5.010 4.350 0.001 0.000 0.315 67 T C -1.717 173.090 174.700 0.179 0.000 1.291 67 T CA -0.687 61.418 62.100 0.009 0.000 1.028 67 T CB 0.261 69.225 68.868 0.160 0.000 1.235 67 T HN 0.318 nan 8.240 nan 0.000 0.491 68 F N 0.962 120.859 119.950 -0.089 0.000 2.688 68 F HA 0.743 5.271 4.527 0.001 0.000 0.308 68 F C -2.173 173.604 175.800 -0.038 0.000 1.117 68 F CA -1.529 56.474 58.000 0.004 0.000 0.976 68 F CB 0.611 39.602 39.000 -0.014 0.000 1.291 68 F HN 0.494 nan 8.300 nan 0.000 0.439 69 Y N 0.342 120.827 120.300 0.309 0.000 2.487 69 Y HA 0.666 5.217 4.550 0.001 0.000 0.337 69 Y C -0.766 175.303 175.900 0.283 0.000 1.076 69 Y CA -0.497 57.769 58.100 0.277 0.000 1.115 69 Y CB 2.092 40.695 38.460 0.238 0.000 1.235 69 Y HN 0.658 nan 8.280 nan 0.000 0.468 70 D N 0.070 120.724 120.400 0.423 0.000 2.661 70 D HA 0.638 5.278 4.640 0.001 0.000 0.228 70 D C -1.576 174.905 176.300 0.303 0.000 1.183 70 D CA -0.502 53.705 54.000 0.345 0.000 0.844 70 D CB 2.494 43.475 40.800 0.302 0.000 1.555 70 D HN 0.136 nan 8.370 nan 0.000 0.453 71 V N 1.158 121.236 119.914 0.273 0.000 2.604 71 V HA 0.676 4.796 4.120 0.001 0.000 0.305 71 V C -0.619 175.620 176.094 0.241 0.000 1.043 71 V CA -0.536 61.895 62.300 0.220 0.000 0.888 71 V CB 1.894 33.810 31.823 0.155 0.000 0.995 71 V HN 0.595 nan 8.190 nan 0.000 0.429 72 S N 3.191 119.019 115.700 0.213 0.000 2.532 72 S HA 0.533 5.003 4.470 0.001 0.000 0.299 72 S C -0.765 173.891 174.600 0.093 0.000 1.105 72 S CA -0.804 57.518 58.200 0.203 0.000 1.018 72 S CB 1.605 64.977 63.200 0.287 0.000 1.021 72 S HN 0.779 nan 8.310 nan 0.000 0.483 73 E N 1.911 122.143 120.200 0.054 0.000 2.134 73 E HA 0.389 4.740 4.350 0.001 0.000 0.278 73 E C -1.243 175.339 176.600 -0.031 0.000 0.959 73 E CA -0.700 55.703 56.400 0.006 0.000 0.783 73 E CB 0.967 30.671 29.700 0.006 0.000 1.095 73 E HN 0.225 nan 8.360 nan 0.000 0.399 74 L N 3.489 124.673 121.223 -0.063 0.000 2.289 74 L HA 0.205 4.546 4.340 0.001 0.000 0.285 74 L C -0.018 176.855 176.870 0.005 0.000 1.049 74 L CA -0.364 54.435 54.840 -0.068 0.000 0.804 74 L CB 1.043 42.972 42.059 -0.217 0.000 1.195 74 L HN 0.379 nan 8.230 nan 0.000 0.428 75 Q N 2.081 121.923 119.800 0.070 0.000 2.266 75 Q HA 0.515 4.856 4.340 0.001 0.000 0.261 75 Q C -0.815 175.301 176.000 0.194 0.000 0.985 75 Q CA -0.751 55.105 55.803 0.088 0.000 0.873 75 Q CB 2.479 31.229 28.738 0.020 0.000 1.306 75 Q HN 0.303 nan 8.270 nan 0.000 0.447 76 V N 3.295 123.293 119.914 0.139 0.000 2.461 76 V HA 0.071 4.192 4.120 0.001 0.000 0.275 76 V C 1.029 177.104 176.094 -0.032 0.000 1.047 76 V CA -0.123 62.212 62.300 0.059 0.000 0.955 76 V CB 1.047 32.900 31.823 0.051 0.000 0.988 76 V HN 0.684 nan 8.190 nan 0.000 0.471 77 E N 2.542 122.678 120.200 -0.106 0.000 2.162 77 E HA 0.137 4.487 4.350 0.001 0.000 0.193 77 E C 0.751 177.293 176.600 -0.097 0.000 0.953 77 E CA 0.868 57.219 56.400 -0.082 0.000 0.849 77 E CB 0.603 30.266 29.700 -0.063 0.000 0.810 77 E HN 0.839 nan 8.360 nan 0.000 0.470 78 S N -0.755 114.849 115.700 -0.160 0.000 2.694 78 S HA 0.273 4.744 4.470 0.001 0.000 0.273 78 S C -0.943 173.560 174.600 -0.162 0.000 1.180 78 S CA -0.978 57.151 58.200 -0.120 0.000 0.864 78 S CB 0.755 63.906 63.200 -0.082 0.000 1.198 78 S HN 0.028 nan 8.310 nan 0.000 0.499 79 L N 2.487 123.672 121.223 -0.064 0.000 2.615 79 L HA 0.481 4.822 4.340 0.001 0.000 0.271 79 L C 1.418 178.245 176.870 -0.073 0.000 1.183 79 L CA 2.189 57.038 54.840 0.016 0.000 0.933 79 L CB -0.726 41.387 42.059 0.090 0.000 1.199 79 L HN 1.686 nan 8.230 nan 0.000 0.487 80 G N 3.289 112.024 108.800 -0.108 0.000 2.203 80 G HA2 -0.315 3.645 3.960 0.001 0.000 0.263 80 G HA3 -0.315 3.645 3.960 0.001 0.000 0.263 80 G C 0.349 175.002 174.900 -0.410 0.000 1.012 80 G CA 0.649 45.469 45.100 -0.466 0.000 0.749 80 G HN 0.617 nan 8.290 nan 0.000 0.512 81 K N -0.611 119.461 120.400 -0.547 0.000 2.507 81 K HA 0.610 4.930 4.320 0.001 0.000 0.252 81 K C -1.220 175.113 176.600 -0.445 0.000 0.943 81 K CA -0.680 55.418 56.287 -0.314 0.000 0.808 81 K CB 1.674 34.069 32.500 -0.174 0.000 1.142 81 K HN 0.170 nan 8.250 nan 0.000 0.426 82 Y N -0.263 120.127 120.300 0.150 0.000 2.576 82 Y HA 0.374 4.925 4.550 0.002 0.000 0.346 82 Y C 0.039 176.012 175.900 0.121 0.000 1.018 82 Y CA -0.873 57.309 58.100 0.136 0.000 1.050 82 Y CB 2.546 41.126 38.460 0.200 0.000 1.280 82 Y HN 0.333 nan 8.280 nan 0.000 0.474 83 T N 1.938 116.614 114.554 0.204 0.000 2.792 83 T HA 0.776 5.126 4.350 0.001 0.000 0.280 83 T C -0.793 173.908 174.700 0.003 0.000 0.990 83 T CA -0.695 61.469 62.100 0.107 0.000 0.960 83 T CB 0.958 69.836 68.868 0.017 0.000 0.939 83 T HN 0.722 nan 8.240 nan 0.000 0.439 84 A N 3.803 126.539 122.820 -0.140 0.000 2.331 84 A HA 0.729 5.050 4.320 0.001 0.000 0.320 84 A C 0.165 177.695 177.584 -0.090 0.000 1.138 84 A CA -1.028 50.827 52.037 -0.303 0.000 0.790 84 A CB 0.644 19.054 19.000 -0.984 0.000 1.206 84 A HN 0.844 nan 8.150 nan 0.000 0.470 85 N N 0.173 118.867 118.700 -0.011 0.000 2.379 85 N HA 0.702 5.443 4.740 0.001 0.000 0.260 85 N C -0.675 174.978 175.510 0.239 0.000 1.254 85 N CA -0.303 52.778 53.050 0.051 0.000 0.958 85 N CB 0.302 38.780 38.487 -0.015 0.000 1.208 85 N HN 0.699 nan 8.380 nan 0.000 0.532 86 F N -4.057 115.978 119.950 0.141 0.000 2.628 86 F HA 0.578 5.106 4.527 0.001 0.000 0.309 86 F C -1.275 174.605 175.800 0.133 0.000 1.108 86 F CA -1.206 56.905 58.000 0.184 0.000 0.971 86 F CB 1.455 40.630 39.000 0.292 0.000 1.279 86 F HN 0.637 nan 8.300 nan 0.000 0.441 87 K N 2.128 122.724 120.400 0.326 0.000 2.345 87 K HA 0.486 4.807 4.320 0.001 0.000 0.255 87 K C -1.362 175.416 176.600 0.298 0.000 0.934 87 K CA -1.020 55.404 56.287 0.228 0.000 0.801 87 K CB 2.854 35.432 32.500 0.131 0.000 1.137 87 K HN 0.809 nan 8.250 nan 0.000 0.424 88 K N 2.618 123.180 120.400 0.269 0.000 2.322 88 K HA 0.191 4.511 4.320 0.001 0.000 0.283 88 K C -0.402 176.319 176.600 0.202 0.000 1.042 88 K CA -0.573 55.863 56.287 0.248 0.000 0.958 88 K CB 0.832 33.442 32.500 0.183 0.000 0.984 88 K HN 0.627 nan 8.250 nan 0.000 0.473 89 V N 0.345 120.398 119.914 0.232 0.000 3.078 89 V HA 0.415 4.535 4.120 0.001 0.000 0.311 89 V C -0.709 175.505 176.094 0.201 0.000 1.138 89 V CA -1.182 61.225 62.300 0.178 0.000 1.007 89 V CB 1.615 33.524 31.823 0.143 0.000 1.045 89 V HN 0.943 nan 8.190 nan 0.000 0.432 90 D N 1.595 122.068 120.400 0.123 0.000 2.414 90 D HA 0.147 4.788 4.640 0.001 0.000 0.251 90 D C 1.110 177.368 176.300 -0.071 0.000 1.252 90 D CA 0.026 54.084 54.000 0.097 0.000 0.999 90 D CB 0.595 41.434 40.800 0.066 0.000 1.093 90 D HN 0.846 nan 8.370 nan 0.000 0.515 91 K N -0.371 119.894 120.400 -0.225 0.000 2.360 91 K HA -0.138 4.183 4.320 0.001 0.000 0.201 91 K C 0.581 176.986 176.600 -0.326 0.000 1.046 91 K CA 1.135 57.053 56.287 -0.615 0.000 0.945 91 K CB -0.530 31.654 32.500 -0.527 0.000 0.750 91 K HN 0.386 nan 8.250 nan 0.000 0.464 92 N N 0.089 118.695 118.700 -0.157 0.000 2.280 92 N HA 0.081 4.822 4.740 0.001 0.000 0.192 92 N C 0.298 175.776 175.510 -0.053 0.000 1.109 92 N CA 0.209 53.205 53.050 -0.090 0.000 0.855 92 N CB 0.889 39.344 38.487 -0.053 0.000 0.974 92 N HN 0.483 nan 8.380 nan 0.000 0.482 93 G N 0.689 109.463 108.800 -0.044 0.000 2.175 93 G HA2 -0.244 3.717 3.960 0.001 0.000 0.244 93 G HA3 -0.244 3.717 3.960 0.001 0.000 0.244 93 G C -0.383 174.531 174.900 0.024 0.000 0.982 93 G CA -0.531 44.569 45.100 0.001 0.000 0.641 93 G HN 0.271 nan 8.290 nan 0.000 0.527 94 N N 0.575 119.288 118.700 0.021 0.000 2.497 94 N HA 0.331 5.071 4.740 0.001 0.000 0.268 94 N C 0.533 176.074 175.510 0.052 0.000 1.171 94 N CA 0.039 53.108 53.050 0.032 0.000 0.948 94 N CB 1.785 40.288 38.487 0.026 0.000 1.069 94 N HN 0.112 nan 8.380 nan 0.000 0.460 95 V N 3.423 123.368 119.914 0.051 0.000 2.521 95 V HA 0.021 4.142 4.120 0.001 0.000 0.286 95 V C 1.509 177.641 176.094 0.063 0.000 1.034 95 V CA 0.260 62.598 62.300 0.063 0.000 1.045 95 V CB 0.751 32.605 31.823 0.052 0.000 0.974 95 V HN 0.630 nan 8.190 nan 0.000 0.480 96 K N 3.278 123.726 120.400 0.080 0.000 2.244 96 K HA 0.264 4.585 4.320 0.001 0.000 0.200 96 K C -0.266 176.371 176.600 0.062 0.000 1.052 96 K CA 0.587 56.918 56.287 0.073 0.000 0.980 96 K CB 0.739 33.295 32.500 0.093 0.000 0.838 96 K HN 0.486 nan 8.250 nan 0.000 0.481 97 V N 1.655 121.613 119.914 0.073 0.000 2.524 97 V HA 0.355 4.475 4.120 0.001 0.000 0.297 97 V C -0.543 175.585 176.094 0.056 0.000 1.035 97 V CA -1.193 61.141 62.300 0.058 0.000 0.867 97 V CB 1.311 33.171 31.823 0.062 0.000 1.004 97 V HN 0.229 nan 8.190 nan 0.000 0.426 98 A N 4.201 127.038 122.820 0.029 0.000 2.386 98 A HA 0.595 4.915 4.320 0.001 0.000 0.246 98 A C 0.365 177.940 177.584 -0.015 0.000 1.089 98 A CA -0.185 51.862 52.037 0.016 0.000 0.790 98 A CB 0.396 19.400 19.000 0.006 0.000 1.042 98 A HN 0.817 nan 8.150 nan 0.000 0.497 99 V N 1.484 121.385 119.914 -0.022 0.000 2.720 99 V HA 0.269 4.390 4.120 0.001 0.000 0.307 99 V C 0.601 176.645 176.094 -0.083 0.000 1.071 99 V CA 1.175 63.431 62.300 -0.074 0.000 1.199 99 V CB 0.118 31.915 31.823 -0.044 0.000 0.900 99 V HN 1.026 nan 8.190 nan 0.000 0.494 100 T N 2.745 117.221 114.554 -0.130 0.000 2.956 100 T HA 0.666 5.016 4.350 0.001 0.000 0.312 100 T C -0.248 174.398 174.700 -0.091 0.000 1.151 100 T CA -0.234 61.810 62.100 -0.092 0.000 1.024 100 T CB 1.643 70.465 68.868 -0.077 0.000 1.140 100 T HN 0.984 nan 8.240 nan 0.000 0.473 101 A N 0.869 123.657 122.820 -0.053 0.000 2.540 101 A HA 0.548 4.868 4.320 0.001 0.000 0.239 101 A C 1.611 179.201 177.584 0.009 0.000 1.061 101 A CA 0.753 52.772 52.037 -0.031 0.000 0.758 101 A CB -1.032 17.948 19.000 -0.033 0.000 0.991 101 A HN 2.247 nan 8.150 nan 0.000 0.502 102 G N 1.771 110.628 108.800 0.094 0.000 2.234 102 G HA2 -0.217 3.743 3.960 0.001 0.000 0.235 102 G HA3 -0.217 3.743 3.960 0.001 0.000 0.235 102 G C 0.074 175.059 174.900 0.142 0.000 0.997 102 G CA 0.262 45.458 45.100 0.159 0.000 0.623 102 G HN 0.831 nan 8.290 nan 0.000 0.514 103 N N 0.937 119.636 118.700 -0.003 0.000 2.589 103 N HA 0.624 5.365 4.740 0.001 0.000 0.232 103 N C -0.588 174.771 175.510 -0.251 0.000 1.015 103 N CA -0.148 52.739 53.050 -0.273 0.000 0.931 103 N CB 0.463 38.517 38.487 -0.721 0.000 1.150 103 N HN 0.741 nan 8.380 nan 0.000 0.512 104 Y N -0.162 120.232 120.300 0.157 0.000 2.638 104 Y HA 0.661 5.211 4.550 0.000 0.000 0.335 104 Y C -1.609 174.648 175.900 0.595 0.000 1.155 104 Y CA -1.665 56.606 58.100 0.285 0.000 1.046 104 Y CB 0.719 39.212 38.460 0.054 0.000 1.303 104 Y HN 0.258 nan 8.280 nan 0.000 0.460 105 Y N -0.713 119.871 120.300 0.474 0.000 2.499 105 Y HA 0.795 5.346 4.550 0.001 0.000 0.347 105 Y C -0.321 175.843 175.900 0.439 0.000 0.987 105 Y CA -1.093 57.198 58.100 0.318 0.000 1.044 105 Y CB 1.383 39.973 38.460 0.217 0.000 1.245 105 Y HN 0.877 nan 8.280 nan 0.000 0.461 106 T N -0.038 114.822 114.554 0.511 0.000 2.913 106 T HA 0.612 4.962 4.350 0.001 0.000 0.287 106 T C -1.257 173.772 174.700 0.548 0.000 1.008 106 T CA -0.358 62.005 62.100 0.438 0.000 1.067 106 T CB 1.167 70.257 68.868 0.371 0.000 0.996 106 T HN 0.700 nan 8.240 nan 0.000 0.513 107 F N 1.014 121.154 119.950 0.317 0.000 2.653 107 F HA 0.487 5.015 4.527 0.001 0.000 0.327 107 F C -0.892 175.047 175.800 0.232 0.000 1.195 107 F CA -0.345 57.847 58.000 0.320 0.000 0.993 107 F CB 1.937 41.192 39.000 0.425 0.000 1.259 107 F HN 0.781 nan 8.300 nan 0.000 0.478 108 T N 5.565 120.005 114.554 -0.190 0.000 2.812 108 T HA 0.441 4.792 4.350 0.001 0.000 0.282 108 T C -0.983 173.456 174.700 -0.435 0.000 0.990 108 T CA -0.579 61.405 62.100 -0.193 0.000 0.960 108 T CB 1.715 70.528 68.868 -0.091 0.000 0.948 108 T HN 0.266 nan 8.240 nan 0.000 0.438 109 V N 5.541 125.151 119.914 -0.507 0.000 2.339 109 V HA 0.174 4.295 4.120 0.001 0.000 0.261 109 V C 1.188 177.032 176.094 -0.417 0.000 1.058 109 V CA -0.108 61.810 62.300 -0.636 0.000 0.897 109 V CB 0.337 31.512 31.823 -1.080 0.000 1.052 109 V HN 0.968 nan 8.190 nan 0.000 0.480 110 M N 3.980 123.455 119.600 -0.208 0.000 2.388 110 M HA 0.145 4.626 4.480 0.001 0.000 0.265 110 M C 0.211 176.546 176.300 0.058 0.000 1.088 110 M CA 1.260 56.530 55.300 -0.050 0.000 1.134 110 M CB 0.231 32.860 32.600 0.047 0.000 1.384 110 M HN 0.693 nan 8.290 nan 0.000 0.447 111 Y N -0.492 119.758 120.300 -0.084 0.000 2.521 111 Y HA 0.587 5.138 4.550 0.001 0.000 0.328 111 Y C -2.192 173.717 175.900 0.015 0.000 1.151 111 Y CA -1.422 56.672 58.100 -0.011 0.000 1.054 111 Y CB 0.953 39.406 38.460 -0.013 0.000 1.338 111 Y HN -0.083 nan 8.280 nan 0.000 0.453 112 A N 4.435 126.629 122.820 -1.043 0.000 2.589 112 A HA 0.676 4.997 4.320 0.001 0.000 0.296 112 A C -1.787 175.460 177.584 -0.563 0.000 1.062 112 A CA -0.050 51.513 52.037 -0.790 0.000 0.686 112 A CB 1.502 20.482 19.000 -0.034 0.000 1.282 112 A HN 0.982 nan 8.150 nan 0.000 0.404 113 D N -0.651 119.596 120.400 -0.256 0.000 2.846 113 D HA 0.291 4.931 4.640 0.001 0.000 0.273 113 D C -0.444 175.962 176.300 0.175 0.000 1.145 113 D CA -0.228 53.799 54.000 0.046 0.000 1.091 113 D CB 0.112 41.000 40.800 0.146 0.000 1.364 113 D HN 0.263 nan 8.370 nan 0.000 0.613 114 D N -1.057 119.425 120.400 0.136 0.000 2.349 114 D HA 0.003 4.644 4.640 0.001 0.000 0.224 114 D C 0.880 177.217 176.300 0.061 0.000 1.029 114 D CA 0.925 54.980 54.000 0.092 0.000 0.879 114 D CB 0.416 41.237 40.800 0.035 0.000 0.906 114 D HN 0.391 nan 8.370 nan 0.000 0.528 115 S N -0.998 114.799 115.700 0.161 0.000 2.651 115 S HA 0.089 4.559 4.470 0.001 0.000 0.259 115 S C 0.608 175.436 174.600 0.379 0.000 1.073 115 S CA -0.342 57.947 58.200 0.150 0.000 1.090 115 S CB 0.714 63.979 63.200 0.107 0.000 1.042 115 S HN 0.091 nan 8.310 nan 0.000 0.581 116 S N 0.328 116.310 115.700 0.470 0.000 2.588 116 S HA 0.935 5.406 4.470 0.001 0.000 0.275 116 S C -0.775 173.927 174.600 0.169 0.000 1.130 116 S CA -0.375 58.077 58.200 0.420 0.000 0.855 116 S CB 1.577 64.978 63.200 0.336 0.000 1.116 116 S HN 1.370 nan 8.310 nan 0.000 0.472 117 A N 0.402 123.236 122.820 0.024 0.000 2.612 117 A HA 0.799 5.120 4.320 0.001 0.000 0.293 117 A C -2.069 175.532 177.584 0.029 0.000 1.075 117 A CA -0.702 51.211 52.037 -0.207 0.000 0.680 117 A CB 1.468 20.128 19.000 -0.567 0.000 1.279 117 A HN 1.507 nan 8.150 nan 0.000 0.411 118 L N 1.944 123.215 121.223 0.079 0.000 2.376 118 L HA 0.856 5.197 4.340 0.001 0.000 0.275 118 L C -0.722 176.140 176.870 -0.013 0.000 0.987 118 L CA -0.420 54.488 54.840 0.114 0.000 0.828 118 L CB 1.250 43.428 42.059 0.198 0.000 1.249 118 L HN 0.802 nan 8.230 nan 0.000 0.409 119 I N 0.837 121.389 120.570 -0.029 0.000 2.892 119 I HA 0.588 4.759 4.170 0.001 0.000 0.306 119 I C -1.261 174.829 176.117 -0.046 0.000 1.078 119 I CA -0.675 60.491 61.300 -0.224 0.000 1.032 119 I CB 2.138 39.801 38.000 -0.562 0.000 1.229 119 I HN 0.704 nan 8.210 nan 0.000 0.435 120 H N 2.715 121.617 119.070 -0.279 0.000 2.524 120 H HA 0.616 5.173 4.556 0.001 0.000 0.353 120 H C -1.571 173.574 175.328 -0.306 0.000 1.136 120 H CA -0.143 55.704 56.048 -0.335 0.000 1.193 120 H CB 2.150 31.714 29.762 -0.329 0.000 1.558 120 H HN 0.938 nan 8.280 nan 0.000 0.515 121 T N 1.410 115.488 114.554 -0.792 0.000 2.909 121 T HA 0.386 4.736 4.350 0.001 0.000 0.299 121 T C -0.964 173.383 174.700 -0.588 0.000 1.073 121 T CA -0.830 61.032 62.100 -0.396 0.000 0.999 121 T CB 0.848 69.656 68.868 -0.099 0.000 1.098 121 T HN 0.597 nan 8.240 nan 0.000 0.477 122 c N 4.864 123.369 118.600 -0.158 0.000 2.316 122 c HA 0.745 5.315 4.570 0.001 0.000 0.324 122 c C -0.341 173.714 174.090 -0.058 0.000 1.226 122 c CA -0.808 55.445 56.329 -0.126 0.000 1.450 122 c CB -0.895 41.648 42.510 0.056 0.000 2.123 122 c HN 1.017 nan 8.230 nan 0.000 0.454 123 L N 7.149 128.264 121.223 -0.180 0.000 2.350 123 L HA 0.586 4.927 4.340 0.001 0.000 0.275 123 L C -0.277 176.365 176.870 -0.380 0.000 1.099 123 L CA 0.658 55.418 54.840 -0.132 0.000 0.808 123 L CB 0.504 42.472 42.059 -0.152 0.000 1.149 123 L HN 0.664 nan 8.230 nan 0.000 0.442 124 H N 4.911 123.861 119.070 -0.200 0.000 2.589 124 H HA 0.410 4.967 4.556 0.001 0.000 0.351 124 H C -0.924 174.379 175.328 -0.042 0.000 1.074 124 H CA -0.796 55.104 56.048 -0.248 0.000 1.203 124 H CB 1.578 30.932 29.762 -0.679 0.000 1.558 124 H HN 0.506 nan 8.280 nan 0.000 0.522 125 K N 2.466 122.926 120.400 0.099 0.000 2.575 125 K HA 0.361 4.682 4.320 0.001 0.000 0.236 125 K C 0.730 177.374 176.600 0.074 0.000 0.976 125 K CA -0.264 56.097 56.287 0.124 0.000 0.985 125 K CB 2.270 34.843 32.500 0.122 0.000 1.198 125 K HN 0.947 nan 8.250 nan 0.000 0.464 126 G N 3.766 112.612 108.800 0.076 0.000 2.591 126 G HA2 -0.458 3.503 3.960 0.001 0.000 0.298 126 G HA3 -0.458 3.503 3.960 0.001 0.000 0.298 126 G C 0.548 175.499 174.900 0.085 0.000 1.195 126 G CA 0.832 45.971 45.100 0.067 0.000 0.989 126 G HN 0.715 nan 8.290 nan 0.000 0.551 127 N N 0.736 119.473 118.700 0.061 0.000 2.422 127 N HA 0.281 5.022 4.740 0.001 0.000 0.181 127 N C 0.868 176.415 175.510 0.063 0.000 1.080 127 N CA 1.153 54.246 53.050 0.072 0.000 0.893 127 N CB 0.190 38.707 38.487 0.049 0.000 0.973 127 N HN 0.555 nan 8.380 nan 0.000 0.456 128 K N 0.924 121.345 120.400 0.034 0.000 2.168 128 K HA 0.220 4.540 4.320 0.001 0.000 0.258 128 K C -0.662 175.913 176.600 -0.042 0.000 1.010 128 K CA -0.399 55.885 56.287 -0.005 0.000 0.929 128 K CB 0.562 33.051 32.500 -0.018 0.000 0.998 128 K HN 0.355 nan 8.250 nan 0.000 0.479 129 D N 0.215 120.551 120.400 -0.106 0.000 2.559 129 D HA 0.284 4.925 4.640 0.001 0.000 0.250 129 D C -0.806 175.389 176.300 -0.176 0.000 1.135 129 D CA -0.710 53.153 54.000 -0.228 0.000 0.955 129 D CB 0.626 41.190 40.800 -0.393 0.000 1.442 129 D HN 0.225 nan 8.370 nan 0.000 0.471 130 L N 0.634 121.733 121.223 -0.205 0.000 3.062 130 L HA 0.563 4.903 4.340 0.001 0.000 0.255 130 L C 0.624 177.393 176.870 -0.169 0.000 1.274 130 L CA 0.791 55.529 54.840 -0.170 0.000 1.047 130 L CB -0.238 41.716 42.059 -0.176 0.000 1.402 130 L HN 0.930 nan 8.230 nan 0.000 0.550 131 G N -0.304 108.398 108.800 -0.163 0.000 2.880 131 G HA2 -0.230 3.731 3.960 0.001 0.000 0.617 131 G HA3 -0.230 3.731 3.960 0.001 0.000 0.617 131 G C -0.551 174.249 174.900 -0.166 0.000 1.493 131 G CA -0.430 44.592 45.100 -0.130 0.000 0.916 131 G HN 0.285 nan 8.290 nan 0.000 0.553 132 D N -0.335 119.990 120.400 -0.125 0.000 2.458 132 D HA 0.270 4.910 4.640 0.001 0.000 0.243 132 D C 0.369 176.485 176.300 -0.308 0.000 1.146 132 D CA 0.579 54.446 54.000 -0.221 0.000 0.877 132 D CB 1.657 42.432 40.800 -0.042 0.000 1.176 132 D HN 0.471 nan 8.370 nan 0.000 0.461 133 L N 3.506 124.421 121.223 -0.514 0.000 2.376 133 L HA 0.312 4.653 4.340 0.001 0.000 0.275 133 L C -1.514 175.100 176.870 -0.427 0.000 0.987 133 L CA -0.711 53.924 54.840 -0.342 0.000 0.828 133 L CB 0.946 42.849 42.059 -0.260 0.000 1.249 133 L HN 0.251 nan 8.230 nan 0.000 0.409 134 Y N 3.661 123.908 120.300 -0.088 0.000 2.361 134 Y HA 0.771 5.321 4.550 0.000 0.000 0.332 134 Y C 0.326 176.311 175.900 0.141 0.000 1.101 134 Y CA -0.461 57.663 58.100 0.041 0.000 1.137 134 Y CB 2.057 40.593 38.460 0.127 0.000 1.207 134 Y HN 0.632 nan 8.280 nan 0.000 0.463 135 A N 2.024 125.057 122.820 0.355 0.000 2.398 135 A HA 0.695 5.015 4.320 0.001 0.000 0.301 135 A C -1.608 176.170 177.584 0.322 0.000 1.041 135 A CA -0.714 51.531 52.037 0.346 0.000 0.711 135 A CB 0.914 20.028 19.000 0.189 0.000 1.240 135 A HN 0.499 nan 8.150 nan 0.000 0.420 136 V N 3.666 123.799 119.914 0.365 0.000 2.461 136 V HA 0.370 4.491 4.120 0.001 0.000 0.275 136 V C -0.011 176.211 176.094 0.213 0.000 1.047 136 V CA 0.041 62.481 62.300 0.235 0.000 0.955 136 V CB 0.761 32.711 31.823 0.212 0.000 0.988 136 V HN 0.719 nan 8.190 nan 0.000 0.471 137 L N 4.869 126.184 121.223 0.153 0.000 2.330 137 L HA 0.688 5.028 4.340 0.001 0.000 0.271 137 L C -0.052 177.014 176.870 0.327 0.000 1.013 137 L CA -0.538 54.423 54.840 0.201 0.000 0.816 137 L CB 1.787 43.848 42.059 0.003 0.000 1.287 137 L HN 0.583 nan 8.230 nan 0.000 0.435 138 N N 0.227 119.201 118.700 0.457 0.000 2.329 138 N HA 0.303 5.043 4.740 0.001 0.000 0.282 138 N C 0.068 175.835 175.510 0.429 0.000 1.198 138 N CA -0.626 52.696 53.050 0.455 0.000 0.790 138 N CB 2.548 41.198 38.487 0.271 0.000 1.579 138 N HN 0.503 nan 8.380 nan 0.000 0.475 139 R N 0.441 121.047 120.500 0.176 0.000 2.148 139 R HA 0.014 4.355 4.340 0.001 0.000 0.223 139 R C 0.254 176.651 176.300 0.162 0.000 1.088 139 R CA 0.682 56.745 56.100 -0.061 0.000 0.985 139 R CB -0.816 29.332 30.300 -0.254 0.000 0.880 139 R HN 0.487 nan 8.270 nan 0.000 0.451 140 N N 1.603 120.395 118.700 0.153 0.000 2.424 140 N HA 0.012 4.753 4.740 0.001 0.000 0.271 140 N C 0.748 176.260 175.510 0.003 0.000 0.985 140 N CA -0.114 52.976 53.050 0.068 0.000 0.921 140 N CB 1.427 39.931 38.487 0.029 0.000 1.149 140 N HN 0.060 nan 8.380 nan 0.000 0.492 141 K N 1.989 122.194 120.400 -0.324 0.000 2.280 141 K HA -0.059 4.262 4.320 0.001 0.000 0.202 141 K C -0.271 176.231 176.600 -0.163 0.000 1.047 141 K CA 1.159 57.119 56.287 -0.545 0.000 0.942 141 K CB 0.288 32.126 32.500 -1.102 0.000 0.739 141 K HN 0.339 nan 8.250 nan 0.000 0.457 142 D N 1.017 121.362 120.400 -0.092 0.000 2.369 142 D HA 0.135 4.776 4.640 0.001 0.000 0.211 142 D C -0.172 176.139 176.300 0.018 0.000 1.077 142 D CA 0.099 54.087 54.000 -0.021 0.000 0.842 142 D CB 0.656 41.440 40.800 -0.026 0.000 0.947 142 D HN 0.346 nan 8.370 nan 0.000 0.509 143 A N 1.056 123.896 122.820 0.033 0.000 2.454 143 A HA 0.516 4.836 4.320 0.001 0.000 0.260 143 A C 0.645 178.268 177.584 0.065 0.000 1.106 143 A CA -0.306 51.761 52.037 0.050 0.000 0.780 143 A CB 0.355 19.395 19.000 0.067 0.000 1.044 143 A HN 0.152 nan 8.150 nan 0.000 0.498 144 A N 2.386 125.237 122.820 0.051 0.000 2.445 144 A HA 0.538 4.859 4.320 0.001 0.000 0.242 144 A C 0.930 178.530 177.584 0.026 0.000 1.075 144 A CA 0.213 52.283 52.037 0.055 0.000 0.777 144 A CB -0.104 18.920 19.000 0.041 0.000 1.013 144 A HN 2.175 nan 8.150 nan 0.000 0.493 145 A N 1.903 124.724 122.820 0.001 0.000 2.491 145 A HA 0.504 4.824 4.320 0.001 0.000 0.261 145 A C 0.956 178.436 177.584 -0.173 0.000 1.101 145 A CA 0.360 52.317 52.037 -0.133 0.000 0.772 145 A CB -0.569 18.195 19.000 -0.393 0.000 1.043 145 A HN 1.595 nan 8.150 nan 0.000 0.501 146 G N 0.838 109.561 108.800 -0.128 0.000 2.588 146 G HA2 0.368 4.328 3.960 0.001 0.000 0.281 146 G HA3 0.368 4.328 3.960 0.001 0.000 0.281 146 G C 0.214 175.006 174.900 -0.180 0.000 1.236 146 G CA -0.236 44.796 45.100 -0.113 0.000 0.969 146 G HN 0.629 nan 8.290 nan 0.000 0.504 147 D N -0.543 119.774 120.400 -0.137 0.000 2.224 147 D HA -0.058 4.583 4.640 0.001 0.000 0.205 147 D C 2.330 178.513 176.300 -0.195 0.000 0.965 147 D CA 0.798 54.702 54.000 -0.161 0.000 0.852 147 D CB 0.203 40.939 40.800 -0.108 0.000 0.947 147 D HN 0.435 nan 8.370 nan 0.000 0.494 148 K N 0.468 120.767 120.400 -0.168 0.000 2.002 148 K HA -0.082 4.239 4.320 0.001 0.000 0.209 148 K C 2.138 178.446 176.600 -0.487 0.000 1.048 148 K CA 0.678 56.819 56.287 -0.244 0.000 0.930 148 K CB -0.385 32.057 32.500 -0.096 0.000 0.714 148 K HN -0.040 nan 8.250 nan 0.000 0.438 149 V N 2.013 121.696 119.914 -0.384 0.000 2.453 149 V HA -0.206 3.915 4.120 0.001 0.000 0.247 149 V C 1.824 177.655 176.094 -0.438 0.000 1.048 149 V CA 1.662 63.703 62.300 -0.431 0.000 1.049 149 V CB -0.213 31.559 31.823 -0.086 0.000 0.672 149 V HN 0.262 nan 8.190 nan 0.000 0.457 150 K N -0.267 119.854 120.400 -0.464 0.000 2.097 150 K HA -0.117 4.204 4.320 0.001 0.000 0.206 150 K C 2.316 178.719 176.600 -0.328 0.000 1.049 150 K CA 1.623 57.602 56.287 -0.513 0.000 0.933 150 K CB -0.275 31.900 32.500 -0.540 0.000 0.717 150 K HN 0.435 nan 8.250 nan 0.000 0.442 151 S N 0.997 116.522 115.700 -0.293 0.000 2.368 151 S HA -0.146 4.324 4.470 0.001 0.000 0.225 151 S C 2.128 176.592 174.600 -0.227 0.000 1.030 151 S CA 1.231 59.298 58.200 -0.223 0.000 0.999 151 S CB -0.195 62.886 63.200 -0.198 0.000 0.844 151 S HN 0.437 nan 8.310 nan 0.000 0.459 152 A N 1.094 123.715 122.820 -0.331 0.000 1.933 152 A HA -0.044 4.277 4.320 0.001 0.000 0.218 152 A C 2.306 179.795 177.584 -0.158 0.000 1.175 152 A CA 1.372 53.250 52.037 -0.265 0.000 0.628 152 A CB -0.836 17.916 19.000 -0.413 0.000 0.814 152 A HN 0.344 nan 8.150 nan 0.000 0.444 153 V N -0.161 119.638 119.914 -0.191 0.000 2.295 153 V HA -0.241 3.880 4.120 0.001 0.000 0.246 153 V C 2.790 178.830 176.094 -0.090 0.000 1.049 153 V CA 2.374 64.590 62.300 -0.141 0.000 1.024 153 V CB -0.885 30.802 31.823 -0.228 0.000 0.648 153 V HN 0.566 nan 8.190 nan 0.000 0.447 154 S N 0.272 115.914 115.700 -0.097 0.000 2.370 154 S HA -0.190 4.280 4.470 0.001 0.000 0.226 154 S C 2.153 176.719 174.600 -0.057 0.000 1.033 154 S CA 1.457 59.619 58.200 -0.062 0.000 1.011 154 S CB -0.509 62.651 63.200 -0.066 0.000 0.852 154 S HN 0.665 nan 8.310 nan 0.000 0.457 155 A N 0.972 123.751 122.820 -0.069 0.000 2.067 155 A HA 0.266 4.587 4.320 0.001 0.000 0.219 155 A C 2.058 179.621 177.584 -0.036 0.000 1.158 155 A CA 1.309 53.316 52.037 -0.049 0.000 0.661 155 A CB -0.599 18.369 19.000 -0.054 0.000 0.801 155 A HN 0.494 nan 8.150 nan 0.000 0.452 156 A N -1.463 121.331 122.820 -0.043 0.000 2.238 156 A HA 0.345 4.666 4.320 0.001 0.000 0.208 156 A C 1.043 178.597 177.584 -0.050 0.000 1.177 156 A CA 1.078 53.091 52.037 -0.040 0.000 0.804 156 A CB -0.873 18.092 19.000 -0.059 0.000 0.823 156 A HN 0.829 nan 8.150 nan 0.000 0.482 157 T N -0.631 113.899 114.554 -0.040 0.000 4.056 157 T HA -0.149 4.201 4.350 0.001 0.000 0.356 157 T C -0.163 174.514 174.700 -0.038 0.000 0.757 157 T CA 1.180 63.263 62.100 -0.029 0.000 1.949 157 T CB -2.192 66.666 68.868 -0.017 0.000 1.834 157 T HN 0.437 nan 8.240 nan 0.000 0.846 158 L N 0.011 121.210 121.223 -0.040 0.000 2.323 158 L HA 0.625 4.966 4.340 0.001 0.000 0.265 158 L C 0.220 177.122 176.870 0.053 0.000 1.012 158 L CA -1.143 53.694 54.840 -0.006 0.000 0.820 158 L CB 1.559 43.604 42.059 -0.023 0.000 1.334 158 L HN -0.001 nan 8.230 nan 0.000 0.427 159 E N 1.049 121.306 120.200 0.095 0.000 2.109 159 E HA 0.101 4.452 4.350 0.001 0.000 0.278 159 E C 0.188 176.906 176.600 0.197 0.000 0.954 159 E CA -0.303 56.160 56.400 0.105 0.000 0.779 159 E CB 1.493 31.227 29.700 0.057 0.000 1.093 159 E HN 0.438 nan 8.360 nan 0.000 0.401 160 F N 3.438 123.381 119.950 -0.013 0.000 2.269 160 F HA -0.239 4.289 4.527 0.001 0.000 0.301 160 F C 2.138 177.965 175.800 0.045 0.000 1.082 160 F CA 1.761 59.696 58.000 -0.108 0.000 1.360 160 F CB 0.031 38.881 39.000 -0.251 0.000 1.041 160 F HN 0.398 nan 8.300 nan 0.000 0.512 161 S N -0.400 115.280 115.700 -0.033 0.000 2.440 161 S HA -0.198 4.272 4.470 0.001 0.000 0.238 161 S C 1.859 176.391 174.600 -0.112 0.000 1.010 161 S CA 0.933 59.074 58.200 -0.099 0.000 0.972 161 S CB -0.519 62.669 63.200 -0.019 0.000 0.774 161 S HN 0.349 nan 8.310 nan 0.000 0.501 162 K N 0.425 120.805 120.400 -0.033 0.000 2.296 162 K HA 0.223 4.544 4.320 0.001 0.000 0.200 162 K C -0.028 176.502 176.600 -0.116 0.000 1.048 162 K CA 0.067 56.322 56.287 -0.053 0.000 0.966 162 K CB -0.427 32.054 32.500 -0.031 0.000 0.754 162 K HN 0.428 nan 8.250 nan 0.000 0.466 163 F N 1.297 121.014 119.950 -0.389 0.000 2.471 163 F HA 0.151 4.679 4.527 0.001 0.000 0.353 163 F C 1.099 176.616 175.800 -0.471 0.000 1.113 163 F CA -0.570 57.175 58.000 -0.425 0.000 1.262 163 F CB 0.228 38.921 39.000 -0.513 0.000 1.146 163 F HN -0.206 nan 8.300 nan 0.000 0.578 164 I N 2.194 122.508 120.570 -0.427 0.000 2.331 164 I HA 0.143 4.314 4.170 0.001 0.000 0.292 164 I C 0.323 176.198 176.117 -0.403 0.000 0.998 164 I CA -0.431 60.575 61.300 -0.491 0.000 1.267 164 I CB 1.361 38.914 38.000 -0.743 0.000 1.386 164 I HN 0.479 nan 8.210 nan 0.000 0.476 165 S N 2.998 118.600 115.700 -0.163 0.000 2.592 165 S HA 0.161 4.631 4.470 0.001 0.000 0.271 165 S C 1.132 175.786 174.600 0.090 0.000 1.326 165 S CA -0.304 57.896 58.200 -0.000 0.000 1.024 165 S CB 0.824 64.041 63.200 0.029 0.000 0.921 165 S HN 0.784 nan 8.310 nan 0.000 0.527 166 T N 0.868 115.538 114.554 0.194 0.000 3.069 166 T HA 0.141 4.491 4.350 0.001 0.000 0.252 166 T C 1.384 176.190 174.700 0.177 0.000 1.053 166 T CA 0.098 62.347 62.100 0.247 0.000 0.964 166 T CB -0.153 68.909 68.868 0.323 0.000 1.005 166 T HN 0.771 nan 8.240 nan 0.000 0.532 167 K N 1.668 122.150 120.400 0.137 0.000 2.362 167 K HA -0.009 4.312 4.320 0.001 0.000 0.200 167 K C 1.205 177.853 176.600 0.080 0.000 1.046 167 K CA 1.090 57.441 56.287 0.106 0.000 0.952 167 K CB -0.137 32.416 32.500 0.088 0.000 0.753 167 K HN 0.382 nan 8.250 nan 0.000 0.466 168 E N 0.764 121.008 120.200 0.074 0.000 2.437 168 E HA 0.082 4.433 4.350 0.001 0.000 0.195 168 E C -0.276 176.356 176.600 0.055 0.000 1.029 168 E CA -0.156 56.276 56.400 0.054 0.000 0.948 168 E CB 0.241 29.966 29.700 0.042 0.000 1.082 168 E HN 0.492 nan 8.360 nan 0.000 0.456 169 N N 0.996 119.737 118.700 0.069 0.000 2.203 169 N HA 0.050 4.791 4.740 0.001 0.000 0.207 169 N C -0.329 175.211 175.510 0.050 0.000 1.130 169 N CA -0.204 52.883 53.050 0.063 0.000 0.861 169 N CB 0.512 39.049 38.487 0.084 0.000 1.005 169 N HN 0.001 nan 8.380 nan 0.000 0.507 170 N N -0.014 118.708 118.700 0.036 0.000 2.741 170 N HA -0.161 4.580 4.740 0.001 0.000 0.250 170 N C -0.900 174.595 175.510 -0.025 0.000 1.115 170 N CA 0.569 53.625 53.050 0.010 0.000 0.724 170 N CB -2.101 36.391 38.487 0.008 0.000 1.090 170 N HN 0.298 nan 8.380 nan 0.000 0.558 171 c N 0.982 119.567 118.600 -0.025 0.000 2.601 171 c HA 0.669 5.240 4.570 0.001 0.000 0.409 171 c C 1.291 175.167 174.090 -0.357 0.000 1.293 171 c CA -0.501 55.705 56.329 -0.205 0.000 2.101 171 c CB 0.529 42.914 42.510 -0.208 0.000 2.639 171 c HN 0.498 nan 8.230 nan 0.000 0.592 172 A N 2.729 125.219 122.820 -0.550 0.000 2.355 172 A HA 0.824 5.145 4.320 0.001 0.000 0.317 172 A C -1.442 175.758 177.584 -0.641 0.000 1.094 172 A CA -0.360 51.420 52.037 -0.428 0.000 0.764 172 A CB 0.652 19.506 19.000 -0.243 0.000 1.230 172 A HN 0.809 nan 8.150 nan 0.000 0.448 173 Y N 0.287 120.523 120.300 -0.107 0.000 2.485 173 Y HA 0.445 4.996 4.550 0.001 0.000 0.345 173 Y C -0.128 175.677 175.900 -0.158 0.000 0.998 173 Y CA -0.782 57.214 58.100 -0.172 0.000 1.059 173 Y CB 2.021 40.524 38.460 0.072 0.000 1.234 173 Y HN 0.649 nan 8.280 nan 0.000 0.461 174 D N 1.683 122.024 120.400 -0.098 0.000 2.500 174 D HA 0.144 4.785 4.640 0.001 0.000 0.219 174 D C 0.377 176.680 176.300 0.005 0.000 1.137 174 D CA 0.265 54.240 54.000 -0.041 0.000 0.946 174 D CB -0.097 40.672 40.800 -0.053 0.000 1.022 174 D HN 0.675 nan 8.370 nan 0.000 0.518 175 N N 1.885 120.609 118.700 0.040 0.000 2.223 175 N HA -0.141 4.600 4.740 0.001 0.000 0.185 175 N C 0.675 176.178 175.510 -0.012 0.000 1.016 175 N CA 0.686 53.746 53.050 0.018 0.000 0.863 175 N CB 0.384 38.890 38.487 0.032 0.000 0.983 175 N HN 0.477 nan 8.380 nan 0.000 0.429 176 D N 0.229 120.620 120.400 -0.015 0.000 2.097 176 D HA -0.137 4.504 4.640 0.001 0.000 0.195 176 D C 1.980 178.256 176.300 -0.040 0.000 0.989 176 D CA 0.911 54.894 54.000 -0.028 0.000 0.827 176 D CB -0.376 40.407 40.800 -0.029 0.000 0.966 176 D HN 0.135 nan 8.370 nan 0.000 0.456 177 S N 0.375 116.042 115.700 -0.054 0.000 2.368 177 S HA -0.112 4.359 4.470 0.001 0.000 0.225 177 S C 2.270 176.836 174.600 -0.058 0.000 1.030 177 S CA 0.587 58.723 58.200 -0.106 0.000 0.999 177 S CB -0.340 62.726 63.200 -0.222 0.000 0.844 177 S HN 0.177 nan 8.310 nan 0.000 0.459 178 L N 0.783 122.016 121.223 0.017 0.000 2.012 178 L HA -0.134 4.207 4.340 0.001 0.000 0.210 178 L C 2.807 179.685 176.870 0.015 0.000 1.073 178 L CA 1.705 56.579 54.840 0.058 0.000 0.748 178 L CB -0.463 41.627 42.059 0.051 0.000 0.891 178 L HN 0.331 nan 8.230 nan 0.000 0.431 179 K N -0.687 119.703 120.400 -0.017 0.000 2.057 179 K HA -0.169 4.152 4.320 0.001 0.000 0.207 179 K C 2.381 178.972 176.600 -0.014 0.000 1.049 179 K CA 1.649 57.922 56.287 -0.023 0.000 0.931 179 K CB -0.244 32.233 32.500 -0.037 0.000 0.714 179 K HN 0.174 nan 8.250 nan 0.000 0.440 180 S N 1.082 116.769 115.700 -0.022 0.000 2.402 180 S HA -0.043 4.428 4.470 0.001 0.000 0.229 180 S C 1.909 176.502 174.600 -0.012 0.000 1.021 180 S CA 0.628 58.815 58.200 -0.022 0.000 0.974 180 S CB -0.173 63.006 63.200 -0.034 0.000 0.800 180 S HN 0.213 nan 8.310 nan 0.000 0.484 181 L N 1.044 122.261 121.223 -0.010 0.000 2.265 181 L HA -0.027 4.313 4.340 0.001 0.000 0.215 181 L C 2.239 179.132 176.870 0.039 0.000 1.117 181 L CA 0.694 55.542 54.840 0.013 0.000 0.782 181 L CB -0.488 41.592 42.059 0.035 0.000 0.914 181 L HN 0.378 nan 8.230 nan 0.000 0.441 182 L N -0.347 120.898 121.223 0.036 0.000 2.187 182 L HA -0.210 4.131 4.340 0.001 0.000 0.213 182 L C 2.576 179.466 176.870 0.033 0.000 1.100 182 L CA 1.849 56.715 54.840 0.043 0.000 0.765 182 L CB -0.833 41.249 42.059 0.038 0.000 0.904 182 L HN 0.466 nan 8.230 nan 0.000 0.437 183 T N -4.089 110.477 114.554 0.021 0.000 3.129 183 T HA 0.059 4.409 4.350 0.001 0.000 0.251 183 T C 0.948 175.659 174.700 0.018 0.000 1.117 183 T CA -0.086 62.023 62.100 0.015 0.000 1.034 183 T CB 0.162 69.034 68.868 0.007 0.000 0.968 183 T HN -0.017 nan 8.240 nan 0.000 0.526 184 K N 0.000 120.415 120.400 0.025 0.000 2.780 184 K HA 0.000 4.321 4.320 0.001 0.000 0.191 184 K CA 0.000 56.303 56.287 0.027 0.000 0.838 184 K CB 0.000 32.515 32.500 0.025 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543