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 3gpj_1_E DATA FIRST_RESID 2 DATA SEQUENCE NXFRNNYDGD TVTFSPIGRL FQVEYALEAI KQGSVTVGLR SNTHAVLVAL DATA SEQUENCE KRNADELSSX XYQKKIIKCD EHMGLSLAGL APDARVLSNY LRQQCNYSSL DATA SEQUENCE VFNRKLAVER AGHLLCDKAQ KNTQSYGGRP YGVGLLIIGY DKSGAHLLEF DATA SEQUENCE QPSGNVTELY GTAIGARSQG AKTYLERTLX XDGNPDELIK AGVEAISQSL DATA SEQUENCE RDEXSLXXLS IAIVGKDTPF TIYDGEAVAK YI 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.434 175.510 -0.127 0.000 1.280 2 N CA 0.000 52.802 53.050 -0.413 0.000 0.885 2 N CB 0.000 38.354 38.487 -0.221 0.000 1.341 5 R N 1.205 121.489 120.500 -0.359 0.000 2.198 5 R HA -0.275 4.065 4.340 -0.000 0.000 0.258 5 R C 1.476 177.571 176.300 -0.342 0.000 1.173 5 R CA 2.413 58.146 56.100 -0.611 0.000 0.991 5 R CB -0.806 29.139 30.300 -0.591 0.000 0.879 5 R HN 0.557 nan 8.270 nan 0.000 0.460 6 N N 0.110 118.701 118.700 -0.182 0.000 2.364 6 N HA -0.115 4.625 4.740 -0.000 0.000 0.183 6 N C 0.693 176.094 175.510 -0.181 0.000 1.022 6 N CA 1.433 54.404 53.050 -0.132 0.000 0.883 6 N CB -0.021 38.419 38.487 -0.078 0.000 0.965 6 N HN 0.387 nan 8.380 nan 0.000 0.438 7 N N -1.591 116.910 118.700 -0.332 0.000 2.280 7 N HA 0.029 4.769 4.740 -0.000 0.000 0.192 7 N C -0.435 174.646 175.510 -0.714 0.000 1.109 7 N CA 0.127 52.847 53.050 -0.550 0.000 0.855 7 N CB 0.382 38.414 38.487 -0.759 0.000 0.974 7 N HN 0.320 nan 8.380 nan 0.000 0.482 8 Y N -0.480 119.777 120.300 -0.071 0.000 2.738 8 Y HA 0.184 4.734 4.550 -0.000 0.000 0.249 8 Y C -0.058 175.903 175.900 0.101 0.000 1.153 8 Y CA -0.697 57.413 58.100 0.016 0.000 1.165 8 Y CB 0.235 38.719 38.460 0.041 0.000 1.235 8 Y HN 0.029 nan 8.280 nan 0.000 0.559 9 D N -2.018 118.453 120.400 0.118 0.000 2.620 9 D HA 0.171 4.810 4.640 -0.000 0.000 0.260 9 D C 1.471 177.812 176.300 0.069 0.000 1.367 9 D CA 0.045 54.101 54.000 0.093 0.000 0.805 9 D CB -0.166 40.661 40.800 0.045 0.000 1.096 9 D HN 0.231 nan 8.370 nan 0.000 0.488 10 G N 0.451 109.278 108.800 0.046 0.000 2.813 10 G HA2 0.261 4.221 3.960 -0.000 0.000 0.209 10 G HA3 0.261 4.221 3.960 -0.000 0.000 0.209 10 G C -0.233 174.698 174.900 0.051 0.000 1.150 10 G CA 0.406 45.533 45.100 0.044 0.000 0.785 10 G HN 0.505 nan 8.290 nan 0.000 0.535 11 D N -3.957 116.467 120.400 0.039 0.000 2.798 11 D HA 0.128 4.768 4.640 -0.000 0.000 0.265 11 D C 0.477 176.770 176.300 -0.013 0.000 1.223 11 D CA -0.207 53.815 54.000 0.036 0.000 0.743 11 D CB -0.052 40.813 40.800 0.109 0.000 1.276 11 D HN -0.109 nan 8.370 nan 0.000 0.421 12 T N -1.557 112.974 114.554 -0.037 0.000 3.118 12 T HA 0.018 4.368 4.350 -0.000 0.000 0.260 12 T C 1.344 175.961 174.700 -0.139 0.000 1.139 12 T CA 0.285 62.323 62.100 -0.103 0.000 1.085 12 T CB -0.029 68.776 68.868 -0.105 0.000 0.934 12 T HN 0.277 nan 8.240 nan 0.000 0.518 13 V N 2.070 121.942 119.914 -0.071 0.000 3.499 13 V HA 0.213 4.333 4.120 -0.000 0.000 0.308 13 V C -0.011 176.009 176.094 -0.123 0.000 1.319 13 V CA 0.465 62.706 62.300 -0.099 0.000 1.194 13 V CB -0.815 30.998 31.823 -0.016 0.000 1.072 13 V HN 0.463 nan 8.190 nan 0.000 0.426 14 T N 0.660 115.135 114.554 -0.132 0.000 2.841 14 T HA 0.489 4.839 4.350 -0.000 0.000 0.285 14 T C -0.861 173.786 174.700 -0.089 0.000 0.991 14 T CA -0.196 61.876 62.100 -0.047 0.000 0.966 14 T CB 1.335 70.241 68.868 0.064 0.000 0.962 14 T HN 0.028 nan 8.240 nan 0.000 0.438 15 F N 2.656 122.593 119.950 -0.021 0.000 2.379 15 F HA 0.509 5.036 4.527 -0.000 0.000 0.332 15 F C 1.262 176.958 175.800 -0.174 0.000 1.096 15 F CA -0.728 57.209 58.000 -0.106 0.000 1.105 15 F CB 1.264 40.203 39.000 -0.101 0.000 1.189 15 F HN 0.557 nan 8.300 nan 0.000 0.515 16 S N 2.449 118.114 115.700 -0.059 0.000 2.632 16 S HA 0.385 4.855 4.470 -0.000 0.000 0.271 16 S C -2.196 172.184 174.600 -0.367 0.000 1.260 16 S CA -1.354 56.582 58.200 -0.440 0.000 1.010 16 S CB 1.375 64.405 63.200 -0.283 0.000 0.965 16 S HN 0.378 nan 8.310 nan 0.000 0.534 17 P HA 0.004 nan 4.420 nan 0.000 0.245 17 P C 0.582 177.839 177.300 -0.073 0.000 1.203 17 P CA 0.959 63.947 63.100 -0.187 0.000 0.754 17 P CB -0.663 31.006 31.700 -0.051 0.000 0.896 18 I N -5.065 115.523 120.570 0.029 0.000 4.471 18 I HA -0.325 3.845 4.170 -0.000 0.000 0.057 18 I C 1.550 177.693 176.117 0.044 0.000 0.605 18 I CA 1.018 62.334 61.300 0.027 0.000 1.033 18 I CB -2.346 35.666 38.000 0.020 0.000 0.926 18 I HN 0.197 nan 8.210 nan 0.000 0.163 19 G N 2.598 111.311 108.800 -0.144 0.000 2.320 19 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.291 19 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.291 19 G C 0.223 175.115 174.900 -0.014 0.000 0.994 19 G CA 1.372 46.354 45.100 -0.196 0.000 0.760 19 G HN 0.640 nan 8.290 nan 0.000 0.514 20 R N -1.160 119.282 120.500 -0.097 0.000 2.598 20 R HA 0.723 5.062 4.340 -0.000 0.000 0.279 20 R C -0.071 176.014 176.300 -0.358 0.000 0.984 20 R CA -0.887 55.043 56.100 -0.283 0.000 0.999 20 R CB 1.228 31.153 30.300 -0.625 0.000 1.114 20 R HN 0.143 nan 8.270 nan 0.000 0.493 21 L N 3.119 124.107 121.223 -0.390 0.000 2.356 21 L HA 0.291 4.631 4.340 -0.000 0.000 0.264 21 L C 0.190 176.809 176.870 -0.418 0.000 1.029 21 L CA -0.393 54.222 54.840 -0.376 0.000 0.897 21 L CB 0.596 42.476 42.059 -0.298 0.000 1.256 21 L HN 0.634 nan 8.230 nan 0.000 0.444 22 F N 0.299 120.086 119.950 -0.272 0.000 2.069 22 F HA -0.210 4.317 4.527 0.000 0.000 0.298 22 F C 2.497 177.826 175.800 -0.786 0.000 1.113 22 F CA 1.250 58.923 58.000 -0.544 0.000 1.214 22 F CB -0.242 38.387 39.000 -0.618 0.000 0.978 22 F HN 0.521 nan 8.300 nan 0.000 0.474 23 Q N 0.342 119.906 119.800 -0.393 0.000 2.197 23 Q HA -0.186 4.154 4.340 -0.000 0.000 0.211 23 Q C 2.520 178.426 176.000 -0.157 0.000 0.993 23 Q CA 1.512 57.153 55.803 -0.270 0.000 0.883 23 Q CB -0.966 27.701 28.738 -0.118 0.000 0.916 23 Q HN 0.321 nan 8.270 nan 0.000 0.418 24 V N 0.559 120.376 119.914 -0.162 0.000 2.379 24 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 24 V C 2.090 178.153 176.094 -0.051 0.000 1.044 24 V CA 1.695 63.936 62.300 -0.098 0.000 1.036 24 V CB -0.383 31.369 31.823 -0.117 0.000 0.664 24 V HN 0.372 nan 8.190 nan 0.000 0.453 25 E N -0.791 119.366 120.200 -0.073 0.000 2.106 25 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 25 E C 2.230 178.957 176.600 0.210 0.000 0.984 25 E CA 1.325 57.755 56.400 0.049 0.000 0.806 25 E CB -0.150 29.601 29.700 0.085 0.000 0.750 25 E HN 0.621 nan 8.360 nan 0.000 0.458 26 Y N 0.448 120.799 120.300 0.085 0.000 2.224 26 Y HA -0.135 4.415 4.550 0.000 0.000 0.289 26 Y C 2.341 178.261 175.900 0.032 0.000 1.146 26 Y CA 0.649 58.784 58.100 0.059 0.000 1.182 26 Y CB -1.169 37.323 38.460 0.053 0.000 0.983 26 Y HN 0.040 nan 8.280 nan 0.000 0.524 27 A N 0.092 123.019 122.820 0.178 0.000 1.858 27 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 27 A C 2.235 179.863 177.584 0.073 0.000 1.190 27 A CA 1.558 53.653 52.037 0.096 0.000 0.617 27 A CB -1.123 17.906 19.000 0.048 0.000 0.827 27 A HN 0.318 nan 8.150 nan 0.000 0.443 28 L N -0.185 121.072 121.223 0.057 0.000 2.129 28 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 28 L C 2.375 179.277 176.870 0.054 0.000 1.087 28 L CA 2.230 57.090 54.840 0.033 0.000 0.757 28 L CB -0.720 41.353 42.059 0.023 0.000 0.896 28 L HN 0.551 nan 8.230 nan 0.000 0.434 29 E N -0.285 119.968 120.200 0.088 0.000 2.051 29 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 29 E C 2.274 178.905 176.600 0.051 0.000 0.991 29 E CA 1.351 57.795 56.400 0.074 0.000 0.799 29 E CB -0.327 29.425 29.700 0.087 0.000 0.748 29 E HN 0.367 nan 8.360 nan 0.000 0.449 30 A N 0.595 123.448 122.820 0.055 0.000 2.054 30 A HA -0.237 4.083 4.320 -0.000 0.000 0.223 30 A C 2.295 179.903 177.584 0.040 0.000 1.169 30 A CA 1.775 53.838 52.037 0.044 0.000 0.655 30 A CB -0.870 18.161 19.000 0.050 0.000 0.812 30 A HN 0.401 nan 8.150 nan 0.000 0.462 31 I N -1.369 119.225 120.570 0.040 0.000 2.163 31 I HA -0.223 3.947 4.170 -0.000 0.000 0.240 31 I C 2.424 178.561 176.117 0.033 0.000 1.081 31 I CA 1.641 62.962 61.300 0.035 0.000 1.353 31 I CB -0.288 37.726 38.000 0.023 0.000 1.054 31 I HN 0.143 nan 8.210 nan 0.000 0.407 32 K N 0.694 121.113 120.400 0.032 0.000 2.103 32 K HA -0.243 4.077 4.320 -0.000 0.000 0.207 32 K C 2.018 178.634 176.600 0.027 0.000 1.048 32 K CA 1.160 57.465 56.287 0.030 0.000 0.930 32 K CB -0.295 32.225 32.500 0.032 0.000 0.716 32 K HN 0.294 nan 8.250 nan 0.000 0.444 33 Q N -0.030 119.785 119.800 0.026 0.000 2.515 33 Q HA -0.001 4.339 4.340 -0.000 0.000 0.212 33 Q C 0.227 176.241 176.000 0.023 0.000 0.970 33 Q CA 0.270 56.086 55.803 0.020 0.000 0.941 33 Q CB 0.093 28.840 28.738 0.016 0.000 0.998 33 Q HN 0.269 nan 8.270 nan 0.000 0.518 34 G N 0.085 108.902 108.800 0.029 0.000 2.425 34 G HA2 0.237 4.197 3.960 -0.000 0.000 0.302 34 G HA3 0.237 4.197 3.960 -0.000 0.000 0.302 34 G C -1.016 173.904 174.900 0.033 0.000 1.159 34 G CA -0.499 44.621 45.100 0.032 0.000 0.865 34 G HN 0.161 nan 8.290 nan 0.000 0.515 35 S N -0.078 115.644 115.700 0.036 0.000 2.537 35 S HA 0.062 4.532 4.470 -0.000 0.000 0.286 35 S C 0.733 175.358 174.600 0.042 0.000 1.299 35 S CA -0.539 57.685 58.200 0.040 0.000 1.067 35 S CB 0.616 63.844 63.200 0.047 0.000 0.864 35 S HN 0.833 nan 8.310 nan 0.000 0.494 36 V N 5.109 125.047 119.914 0.039 0.000 2.901 36 V HA 0.406 4.526 4.120 -0.000 0.000 0.307 36 V C 0.443 176.561 176.094 0.040 0.000 1.084 36 V CA 1.153 63.476 62.300 0.038 0.000 1.184 36 V CB 1.137 32.980 31.823 0.032 0.000 0.941 36 V HN 1.045 nan 8.190 nan 0.000 0.493 37 T N 4.944 119.523 114.554 0.042 0.000 3.041 37 T HA 0.574 4.924 4.350 -0.000 0.000 0.321 37 T C -1.353 173.375 174.700 0.045 0.000 1.184 37 T CA -0.417 61.709 62.100 0.043 0.000 1.050 37 T CB 1.361 70.259 68.868 0.050 0.000 1.159 37 T HN 0.638 nan 8.240 nan 0.000 0.469 38 V N 3.195 123.133 119.914 0.041 0.000 2.628 38 V HA 0.929 5.049 4.120 -0.000 0.000 0.306 38 V C 0.702 176.827 176.094 0.052 0.000 1.045 38 V CA -0.475 61.855 62.300 0.050 0.000 0.905 38 V CB 1.962 33.814 31.823 0.049 0.000 0.997 38 V HN 1.121 nan 8.190 nan 0.000 0.436 39 G N 3.701 112.540 108.800 0.065 0.000 2.617 39 G HA2 0.815 4.775 3.960 -0.000 0.000 0.306 39 G HA3 0.815 4.775 3.960 -0.000 0.000 0.306 39 G C -1.384 173.565 174.900 0.081 0.000 1.360 39 G CA -0.564 44.577 45.100 0.068 0.000 0.983 39 G HN 1.040 nan 8.290 nan 0.000 0.496 40 L N -0.105 121.167 121.223 0.081 0.000 2.622 40 L HA 0.974 5.314 4.340 -0.000 0.000 0.258 40 L C -1.003 175.927 176.870 0.099 0.000 0.996 40 L CA -1.457 53.442 54.840 0.098 0.000 0.858 40 L CB 2.466 44.584 42.059 0.098 0.000 1.449 40 L HN 0.829 nan 8.230 nan 0.000 0.411 41 R N 0.537 121.110 120.500 0.122 0.000 2.739 41 R HA 0.822 5.162 4.340 -0.000 0.000 0.271 41 R C -0.889 175.496 176.300 0.142 0.000 1.010 41 R CA -0.051 56.122 56.100 0.122 0.000 0.897 41 R CB 1.909 32.269 30.300 0.101 0.000 1.236 41 R HN 0.944 nan 8.270 nan 0.000 0.466 42 S N 0.408 116.188 115.700 0.134 0.000 2.869 42 S HA 0.333 4.803 4.470 -0.000 0.000 0.237 42 S C 0.176 174.854 174.600 0.130 0.000 1.077 42 S CA -0.757 57.520 58.200 0.128 0.000 1.140 42 S CB 0.484 63.755 63.200 0.119 0.000 1.187 42 S HN 0.722 nan 8.310 nan 0.000 0.571 43 N N 0.712 119.486 118.700 0.123 0.000 2.250 43 N HA 0.136 4.876 4.740 -0.000 0.000 0.190 43 N C 1.032 176.627 175.510 0.142 0.000 1.116 43 N CA 1.115 54.232 53.050 0.111 0.000 0.881 43 N CB 0.529 39.072 38.487 0.093 0.000 1.006 43 N HN 0.839 nan 8.380 nan 0.000 0.491 44 T N -3.007 111.635 114.554 0.146 0.000 2.969 44 T HA 0.216 4.566 4.350 -0.000 0.000 0.250 44 T C 0.265 174.799 174.700 -0.276 0.000 1.021 44 T CA 0.328 62.445 62.100 0.029 0.000 1.003 44 T CB 0.367 69.314 68.868 0.132 0.000 1.040 44 T HN 0.011 nan 8.240 nan 0.000 0.492 45 H N 0.339 119.410 119.070 0.001 0.000 2.985 45 H HA 0.829 5.385 4.556 -0.000 0.000 0.360 45 H C -0.973 174.379 175.328 0.040 0.000 1.221 45 H CA -0.644 55.396 56.048 -0.014 0.000 1.121 45 H CB 1.812 31.555 29.762 -0.032 0.000 1.854 45 H HN 0.403 nan 8.280 nan 0.000 0.551 46 A N 1.084 124.006 122.820 0.170 0.000 2.414 46 A HA 0.756 5.076 4.320 -0.000 0.000 0.306 46 A C -1.319 176.317 177.584 0.087 0.000 1.054 46 A CA -0.610 51.502 52.037 0.125 0.000 0.724 46 A CB 1.141 20.219 19.000 0.130 0.000 1.267 46 A HN 0.377 nan 8.150 nan 0.000 0.418 47 V N 1.910 121.860 119.914 0.061 0.000 2.925 47 V HA 0.586 4.706 4.120 -0.000 0.000 0.311 47 V C -0.663 175.438 176.094 0.012 0.000 1.104 47 V CA -0.470 61.836 62.300 0.010 0.000 0.954 47 V CB 1.909 33.726 31.823 -0.010 0.000 1.022 47 V HN 0.814 nan 8.190 nan 0.000 0.427 48 L N 3.088 124.296 121.223 -0.025 0.000 2.386 48 L HA 0.817 5.157 4.340 -0.000 0.000 0.271 48 L C -1.225 175.626 176.870 -0.032 0.000 0.993 48 L CA -0.789 54.050 54.840 -0.002 0.000 0.819 48 L CB 2.276 44.349 42.059 0.024 0.000 1.294 48 L HN 0.408 nan 8.230 nan 0.000 0.414 49 V N 1.789 121.696 119.914 -0.011 0.000 2.623 49 V HA 0.858 4.978 4.120 -0.000 0.000 0.304 49 V C -0.453 175.643 176.094 0.003 0.000 1.054 49 V CA -0.514 61.771 62.300 -0.024 0.000 0.882 49 V CB 1.682 33.484 31.823 -0.035 0.000 1.002 49 V HN 0.843 nan 8.190 nan 0.000 0.424 50 A N 3.923 126.748 122.820 0.007 0.000 2.475 50 A HA 0.900 5.220 4.320 -0.000 0.000 0.301 50 A C -1.496 176.107 177.584 0.031 0.000 1.059 50 A CA -0.668 51.385 52.037 0.027 0.000 0.710 50 A CB 1.808 20.832 19.000 0.040 0.000 1.288 50 A HN 0.902 nan 8.150 nan 0.000 0.408 51 L N 1.592 122.841 121.223 0.043 0.000 2.261 51 L HA 0.417 4.757 4.340 -0.000 0.000 0.289 51 L C -0.032 176.893 176.870 0.092 0.000 1.059 51 L CA 0.086 54.960 54.840 0.058 0.000 0.816 51 L CB 0.348 42.439 42.059 0.053 0.000 1.191 51 L HN 0.618 nan 8.230 nan 0.000 0.431 52 K N 5.292 125.769 120.400 0.128 0.000 2.276 52 K HA 0.319 4.639 4.320 -0.000 0.000 0.283 52 K C -0.311 176.472 176.600 0.305 0.000 1.044 52 K CA -0.393 56.015 56.287 0.202 0.000 0.944 52 K CB 1.011 33.647 32.500 0.226 0.000 1.012 52 K HN 0.530 nan 8.250 nan 0.000 0.472 53 R N 2.903 123.496 120.500 0.155 0.000 2.407 53 R HA 0.148 4.488 4.340 -0.000 0.000 0.303 53 R C -0.578 175.622 176.300 -0.167 0.000 0.981 53 R CA -0.631 55.483 56.100 0.024 0.000 0.905 53 R CB 0.685 30.991 30.300 0.010 0.000 1.099 53 R HN 0.786 nan 8.270 nan 0.000 0.459 54 N N 2.943 121.368 118.700 -0.458 0.000 2.362 54 N HA 0.295 5.035 4.740 -0.000 0.000 0.299 54 N C -0.301 175.030 175.510 -0.298 0.000 1.170 54 N CA -0.541 52.168 53.050 -0.569 0.000 0.825 54 N CB 1.769 39.492 38.487 -1.272 0.000 1.299 54 N HN 0.509 nan 8.380 nan 0.000 0.502 55 A N 1.020 123.717 122.820 -0.205 0.000 1.838 55 A HA 0.076 4.396 4.320 -0.000 0.000 0.215 55 A C 0.289 177.808 177.584 -0.109 0.000 1.273 55 A CA 1.315 53.280 52.037 -0.120 0.000 0.602 55 A CB -0.859 18.095 19.000 -0.077 0.000 0.934 55 A HN 0.771 nan 8.150 nan 0.000 0.461 56 D N -2.272 118.073 120.400 -0.093 0.000 2.511 56 D HA 0.478 5.118 4.640 -0.000 0.000 0.283 56 D C 0.408 176.663 176.300 -0.076 0.000 1.198 56 D CA -0.218 53.743 54.000 -0.064 0.000 1.097 56 D CB 0.330 41.108 40.800 -0.037 0.000 1.160 56 D HN 0.189 nan 8.370 nan 0.000 0.589 57 E N -0.909 119.271 120.200 -0.034 0.000 2.498 57 E HA 0.220 4.570 4.350 -0.000 0.000 0.203 57 E C 0.553 177.161 176.600 0.013 0.000 1.013 57 E CA 0.156 56.553 56.400 -0.005 0.000 0.927 57 E CB 0.325 30.033 29.700 0.014 0.000 1.012 57 E HN 0.143 nan 8.360 nan 0.000 0.482 58 L N -0.395 120.827 121.223 -0.001 0.000 2.590 58 L HA 0.241 4.581 4.340 -0.000 0.000 0.227 58 L C 0.928 177.803 176.870 0.009 0.000 1.099 58 L CA 0.124 54.970 54.840 0.009 0.000 0.872 58 L CB 0.097 42.158 42.059 0.004 0.000 1.088 58 L HN -0.026 nan 8.230 nan 0.000 0.479 59 S N -1.346 114.347 115.700 -0.013 0.000 2.713 59 S HA 0.632 5.102 4.470 -0.000 0.000 0.283 59 S C 0.464 175.066 174.600 0.004 0.000 1.161 59 S CA -0.249 57.941 58.200 -0.017 0.000 0.999 59 S CB 1.445 64.614 63.200 -0.052 0.000 1.039 59 S HN 0.209 nan 8.310 nan 0.000 0.548 64 Q N 4.159 124.034 119.800 0.125 0.000 2.313 64 Q HA 0.295 4.635 4.340 -0.000 0.000 0.266 64 Q C -0.262 175.797 176.000 0.098 0.000 0.989 64 Q CA -0.730 55.126 55.803 0.088 0.000 0.890 64 Q CB 0.750 29.518 28.738 0.051 0.000 1.200 64 Q HN 0.583 nan 8.270 nan 0.000 0.396 65 K N 3.262 123.710 120.400 0.080 0.000 2.448 65 K HA 0.022 4.342 4.320 -0.000 0.000 0.278 65 K C -0.267 176.374 176.600 0.068 0.000 1.009 65 K CA -0.058 56.273 56.287 0.073 0.000 0.995 65 K CB 0.815 33.353 32.500 0.062 0.000 0.917 65 K HN 0.489 nan 8.250 nan 0.000 0.481 66 K N 2.446 122.887 120.400 0.068 0.000 2.391 66 K HA 0.241 4.561 4.320 -0.000 0.000 0.197 66 K C 0.333 176.975 176.600 0.070 0.000 1.087 66 K CA 0.122 56.449 56.287 0.066 0.000 1.012 66 K CB 0.472 33.011 32.500 0.065 0.000 0.925 66 K HN 0.618 nan 8.250 nan 0.000 0.547 67 I N 2.115 122.730 120.570 0.076 0.000 2.404 67 I HA 0.377 4.547 4.170 -0.000 0.000 0.293 67 I C -0.354 175.834 176.117 0.118 0.000 0.992 67 I CA -0.813 60.552 61.300 0.109 0.000 1.149 67 I CB 1.505 39.572 38.000 0.110 0.000 1.315 67 I HN -0.200 nan 8.210 nan 0.000 0.446 68 I N 5.494 126.132 120.570 0.115 0.000 2.582 68 I HA 0.339 4.509 4.170 -0.000 0.000 0.292 68 I C -0.376 175.700 176.117 -0.068 0.000 1.066 68 I CA -0.827 60.500 61.300 0.044 0.000 1.053 68 I CB 2.356 40.352 38.000 -0.006 0.000 1.241 68 I HN 0.502 nan 8.210 nan 0.000 0.421 69 K N 4.216 124.550 120.400 -0.109 0.000 2.201 69 K HA 0.389 4.709 4.320 -0.000 0.000 0.278 69 K C -0.181 176.222 176.600 -0.328 0.000 1.027 69 K CA -0.456 55.577 56.287 -0.423 0.000 0.909 69 K CB 1.420 33.857 32.500 -0.105 0.000 1.062 69 K HN 0.805 nan 8.250 nan 0.000 0.465 70 C N 2.739 121.774 119.300 -0.442 0.000 2.935 70 C HA 0.311 4.771 4.460 -0.000 0.000 0.308 70 C C 0.289 175.164 174.990 -0.192 0.000 1.263 70 C CA -0.191 58.667 59.018 -0.268 0.000 1.738 70 C CB -0.387 27.188 27.740 -0.276 0.000 2.237 70 C HN 0.903 nan 8.230 nan 0.000 0.600 71 D N -1.200 119.072 120.400 -0.213 0.000 2.792 71 D HA 0.101 4.741 4.640 -0.000 0.000 0.335 71 D C -0.143 176.164 176.300 0.011 0.000 1.353 71 D CA -0.297 53.682 54.000 -0.035 0.000 0.839 71 D CB 0.599 41.462 40.800 0.105 0.000 1.396 71 D HN -0.207 nan 8.370 nan 0.000 0.479 72 E N -0.619 119.668 120.200 0.145 0.000 2.427 72 E HA -0.070 4.280 4.350 -0.000 0.000 0.196 72 E C 0.941 177.688 176.600 0.246 0.000 1.028 72 E CA 0.846 57.342 56.400 0.160 0.000 0.864 72 E CB -0.196 29.576 29.700 0.121 0.000 0.813 72 E HN 0.568 nan 8.360 nan 0.000 0.514 73 H N -2.845 116.256 119.070 0.051 0.000 3.058 73 H HA 0.482 5.038 4.556 -0.000 0.000 0.266 73 H C 0.584 175.960 175.328 0.079 0.000 1.135 73 H CA -0.341 55.768 56.048 0.102 0.000 1.174 73 H CB 0.628 30.447 29.762 0.094 0.000 1.581 73 H HN -0.120 nan 8.280 nan 0.000 0.553 74 M N 1.139 120.507 119.600 -0.387 0.000 2.484 74 M HA 0.581 5.061 4.480 -0.000 0.000 0.289 74 M C -1.476 174.358 176.300 -0.776 0.000 1.206 74 M CA -0.513 54.492 55.300 -0.492 0.000 0.892 74 M CB 2.554 34.764 32.600 -0.649 0.000 1.712 74 M HN 0.438 nan 8.290 nan 0.000 0.462 75 G N 2.985 111.352 108.800 -0.722 0.000 2.600 75 G HA2 0.728 4.688 3.960 -0.000 0.000 0.293 75 G HA3 0.728 4.688 3.960 -0.000 0.000 0.293 75 G C -2.219 172.558 174.900 -0.205 0.000 1.408 75 G CA -0.757 43.728 45.100 -1.025 0.000 0.782 75 G HN 1.038 nan 8.290 nan 0.000 0.482 76 L N -1.980 119.215 121.223 -0.046 0.000 2.720 76 L HA 0.951 5.291 4.340 -0.000 0.000 0.261 76 L C -0.756 176.177 176.870 0.106 0.000 1.046 76 L CA -0.911 53.963 54.840 0.056 0.000 0.886 76 L CB 1.732 43.777 42.059 -0.023 0.000 1.493 76 L HN 0.992 nan 8.230 nan 0.000 0.407 77 S N 1.203 116.958 115.700 0.092 0.000 2.536 77 S HA 0.840 5.310 4.470 -0.000 0.000 0.298 77 S C -0.687 173.958 174.600 0.075 0.000 1.083 77 S CA -0.736 57.515 58.200 0.085 0.000 0.995 77 S CB 1.860 65.109 63.200 0.080 0.000 1.058 77 S HN 0.895 nan 8.310 nan 0.000 0.488 78 L N -0.681 120.585 121.223 0.071 0.000 2.319 78 L HA 1.074 5.414 4.340 -0.000 0.000 0.267 78 L C -0.539 176.373 176.870 0.070 0.000 1.011 78 L CA -1.165 53.719 54.840 0.075 0.000 0.818 78 L CB 1.462 43.561 42.059 0.067 0.000 1.316 78 L HN 1.005 nan 8.230 nan 0.000 0.432 79 A N 0.757 123.621 122.820 0.073 0.000 2.442 79 A HA 0.903 5.223 4.320 -0.000 0.000 0.284 79 A C 0.026 177.647 177.584 0.062 0.000 1.058 79 A CA 0.281 52.355 52.037 0.061 0.000 0.738 79 A CB 0.492 19.526 19.000 0.055 0.000 1.242 79 A HN 1.976 nan 8.150 nan 0.000 0.421 80 G N 0.448 109.282 108.800 0.057 0.000 2.250 80 G HA2 0.152 4.112 3.960 -0.000 0.000 0.196 80 G HA3 0.152 4.112 3.960 -0.000 0.000 0.196 80 G C -0.768 174.168 174.900 0.059 0.000 1.308 80 G CA -0.558 44.576 45.100 0.058 0.000 1.207 80 G HN 1.152 nan 8.290 nan 0.000 0.505 81 L N 1.975 123.240 121.223 0.069 0.000 2.600 81 L HA 0.367 4.707 4.340 -0.000 0.000 0.278 81 L C 2.218 179.131 176.870 0.071 0.000 1.139 81 L CA 0.296 55.176 54.840 0.067 0.000 0.933 81 L CB 0.493 42.598 42.059 0.077 0.000 1.266 81 L HN 0.950 nan 8.230 nan 0.000 0.471 82 A N 6.366 129.220 122.820 0.056 0.000 1.884 82 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 82 A C -0.154 177.464 177.584 0.057 0.000 1.197 82 A CA 1.743 53.811 52.037 0.053 0.000 0.637 82 A CB -1.498 17.527 19.000 0.043 0.000 0.827 82 A HN 0.628 nan 8.150 nan 0.000 0.450 83 P HA -0.174 nan 4.420 nan 0.000 0.216 83 P C 0.500 177.850 177.300 0.083 0.000 1.157 83 P CA 1.734 64.869 63.100 0.059 0.000 0.880 83 P CB -0.193 31.538 31.700 0.052 0.000 0.791 84 D N -1.177 119.292 120.400 0.115 0.000 2.178 84 D HA -0.108 4.532 4.640 -0.000 0.000 0.201 84 D C 1.964 178.325 176.300 0.102 0.000 0.980 84 D CA 1.425 55.535 54.000 0.182 0.000 0.842 84 D CB -0.803 40.163 40.800 0.276 0.000 0.948 84 D HN 0.103 nan 8.370 nan 0.000 0.472 85 A N 0.720 123.583 122.820 0.073 0.000 1.898 85 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 85 A C 2.168 179.755 177.584 0.005 0.000 1.181 85 A CA 1.483 53.539 52.037 0.031 0.000 0.620 85 A CB -0.460 18.566 19.000 0.045 0.000 0.819 85 A HN 0.144 nan 8.150 nan 0.000 0.442 86 R N -0.260 120.255 120.500 0.026 0.000 2.083 86 R HA -0.114 4.226 4.340 -0.000 0.000 0.237 86 R C 1.918 178.228 176.300 0.017 0.000 1.137 86 R CA 1.951 58.063 56.100 0.020 0.000 0.951 86 R CB -0.493 29.826 30.300 0.031 0.000 0.851 86 R HN 0.275 nan 8.270 nan 0.000 0.434 87 V N 1.438 121.373 119.914 0.035 0.000 2.261 87 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 87 V C 2.430 178.518 176.094 -0.010 0.000 1.047 87 V CA 1.883 64.209 62.300 0.044 0.000 1.015 87 V CB -0.434 31.457 31.823 0.113 0.000 0.642 87 V HN 0.351 nan 8.190 nan 0.000 0.446 88 L N 0.649 121.806 121.223 -0.110 0.000 2.056 88 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 88 L C 2.762 179.572 176.870 -0.100 0.000 1.078 88 L CA 1.833 56.539 54.840 -0.223 0.000 0.749 88 L CB -0.700 41.114 42.059 -0.409 0.000 0.901 88 L HN 0.572 nan 8.230 nan 0.000 0.433 89 S N -0.706 114.945 115.700 -0.083 0.000 2.368 89 S HA -0.207 4.263 4.470 -0.000 0.000 0.224 89 S C 1.877 176.447 174.600 -0.050 0.000 1.029 89 S CA 1.206 59.359 58.200 -0.078 0.000 0.988 89 S CB -0.590 62.569 63.200 -0.068 0.000 0.838 89 S HN 0.412 nan 8.310 nan 0.000 0.462 90 N N 0.655 119.345 118.700 -0.017 0.000 2.104 90 N HA -0.177 4.563 4.740 -0.000 0.000 0.190 90 N C 1.681 177.194 175.510 0.005 0.000 1.024 90 N CA 1.741 54.788 53.050 -0.006 0.000 0.853 90 N CB -0.440 38.057 38.487 0.017 0.000 1.008 90 N HN 0.684 nan 8.380 nan 0.000 0.424 91 Y N 0.991 121.236 120.300 -0.093 0.000 2.293 91 Y HA -0.095 4.455 4.550 -0.000 0.000 0.291 91 Y C 2.119 177.953 175.900 -0.110 0.000 1.137 91 Y CA 0.816 58.858 58.100 -0.095 0.000 1.202 91 Y CB -0.377 38.012 38.460 -0.117 0.000 0.990 91 Y HN 0.003 nan 8.280 nan 0.000 0.537 92 L N 0.653 121.837 121.223 -0.065 0.000 2.291 92 L HA -0.006 4.334 4.340 -0.000 0.000 0.214 92 L C 2.223 178.972 176.870 -0.202 0.000 1.120 92 L CA 1.318 56.055 54.840 -0.172 0.000 0.799 92 L CB -0.556 41.436 42.059 -0.111 0.000 0.925 92 L HN 0.107 nan 8.230 nan 0.000 0.446 93 R N -1.130 119.277 120.500 -0.155 0.000 2.062 93 R HA -0.118 4.222 4.340 -0.000 0.000 0.229 93 R C 2.186 178.414 176.300 -0.120 0.000 1.128 93 R CA 1.638 57.666 56.100 -0.120 0.000 0.960 93 R CB -0.304 29.945 30.300 -0.085 0.000 0.855 93 R HN 0.506 nan 8.270 nan 0.000 0.432 94 Q N 0.234 119.937 119.800 -0.162 0.000 2.061 94 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 94 Q C 2.144 178.055 176.000 -0.148 0.000 0.984 94 Q CA 1.184 56.900 55.803 -0.146 0.000 0.846 94 Q CB -0.104 28.518 28.738 -0.193 0.000 0.902 94 Q HN 0.277 nan 8.270 nan 0.000 0.421 95 Q N 0.155 119.770 119.800 -0.308 0.000 2.135 95 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 95 Q C 2.268 178.246 176.000 -0.037 0.000 0.981 95 Q CA 1.193 56.862 55.803 -0.223 0.000 0.856 95 Q CB -0.701 27.823 28.738 -0.356 0.000 0.902 95 Q HN 0.459 nan 8.270 nan 0.000 0.425 96 C N 0.775 120.047 119.300 -0.047 0.000 2.446 96 C HA -0.087 4.373 4.460 -0.000 0.000 0.277 96 C C 2.547 177.572 174.990 0.058 0.000 1.275 96 C CA 0.519 59.558 59.018 0.036 0.000 1.727 96 C CB -1.309 26.456 27.740 0.042 0.000 2.010 96 C HN 0.616 nan 8.230 nan 0.000 0.486 97 N N -0.627 118.092 118.700 0.033 0.000 2.043 97 N HA -0.234 4.506 4.740 -0.000 0.000 0.193 97 N C 1.804 177.358 175.510 0.073 0.000 1.037 97 N CA 1.739 54.812 53.050 0.038 0.000 0.851 97 N CB -0.312 38.187 38.487 0.020 0.000 1.027 97 N HN 0.677 nan 8.380 nan 0.000 0.422 98 Y N 1.250 121.537 120.300 -0.022 0.000 2.224 98 Y HA -0.173 4.377 4.550 -0.000 0.000 0.289 98 Y C 2.851 178.801 175.900 0.084 0.000 1.146 98 Y CA 1.716 59.823 58.100 0.013 0.000 1.182 98 Y CB -0.563 37.895 38.460 -0.003 0.000 0.983 98 Y HN -0.001 nan 8.280 nan 0.000 0.524 99 S N -0.973 114.868 115.700 0.235 0.000 2.382 99 S HA -0.184 4.286 4.470 -0.000 0.000 0.228 99 S C 2.110 176.780 174.600 0.116 0.000 1.027 99 S CA 1.595 59.916 58.200 0.202 0.000 0.991 99 S CB -0.488 62.785 63.200 0.121 0.000 0.823 99 S HN 0.595 nan 8.310 nan 0.000 0.469 100 S N 1.760 117.483 115.700 0.038 0.000 2.325 100 S HA 0.088 4.558 4.470 -0.000 0.000 0.213 100 S C 1.836 176.404 174.600 -0.055 0.000 1.031 100 S CA 1.265 59.462 58.200 -0.004 0.000 0.984 100 S CB -0.796 62.394 63.200 -0.016 0.000 0.939 100 S HN 0.468 nan 8.310 nan 0.000 0.438 101 L N 1.319 122.488 121.223 -0.089 0.000 2.064 101 L HA -0.185 4.155 4.340 -0.000 0.000 0.216 101 L C 2.296 179.024 176.870 -0.237 0.000 1.077 101 L CA 1.170 55.925 54.840 -0.142 0.000 0.766 101 L CB -0.816 41.163 42.059 -0.133 0.000 0.890 101 L HN 0.205 nan 8.230 nan 0.000 0.435 102 V N -2.001 117.693 119.914 -0.368 0.000 2.500 102 V HA -0.107 4.013 4.120 -0.000 0.000 0.243 102 V C 1.530 177.237 176.094 -0.644 0.000 1.039 102 V CA 1.370 63.319 62.300 -0.584 0.000 1.053 102 V CB -0.167 31.084 31.823 -0.953 0.000 0.695 102 V HN 0.249 nan 8.190 nan 0.000 0.463 103 F N -0.657 119.188 119.950 -0.175 0.000 2.682 103 F HA 0.362 4.889 4.527 -0.000 0.000 0.308 103 F C 1.123 176.874 175.800 -0.081 0.000 1.093 103 F CA -0.066 57.872 58.000 -0.103 0.000 1.244 103 F CB -0.479 38.478 39.000 -0.072 0.000 1.052 103 F HN 0.160 nan 8.300 nan 0.000 0.573 104 N N 1.884 120.610 118.700 0.044 0.000 2.714 104 N HA -0.256 4.484 4.740 -0.000 0.000 0.253 104 N C -0.090 175.439 175.510 0.032 0.000 1.024 104 N CA 0.087 53.143 53.050 0.010 0.000 0.726 104 N CB -0.348 38.132 38.487 -0.011 0.000 0.908 104 N HN 0.390 nan 8.380 nan 0.000 0.542 105 R N 1.190 121.720 120.500 0.050 0.000 2.564 105 R HA 0.269 4.609 4.340 -0.000 0.000 0.284 105 R C -1.065 175.218 176.300 -0.029 0.000 1.031 105 R CA -0.741 55.368 56.100 0.015 0.000 0.904 105 R CB 1.038 31.363 30.300 0.041 0.000 1.199 105 R HN 0.077 nan 8.270 nan 0.000 0.443 106 K N 3.468 123.810 120.400 -0.096 0.000 2.339 106 K HA 0.092 4.412 4.320 -0.000 0.000 0.286 106 K C -0.201 176.382 176.600 -0.029 0.000 1.050 106 K CA -0.470 55.702 56.287 -0.191 0.000 0.956 106 K CB 0.731 32.965 32.500 -0.442 0.000 0.990 106 K HN 0.323 nan 8.250 nan 0.000 0.475 107 L N 3.822 125.100 121.223 0.091 0.000 2.597 107 L HA 0.017 4.357 4.340 -0.000 0.000 0.271 107 L C -0.097 176.860 176.870 0.145 0.000 1.157 107 L CA 0.543 55.444 54.840 0.103 0.000 0.928 107 L CB -0.299 41.812 42.059 0.088 0.000 1.216 107 L HN 0.714 nan 8.230 nan 0.000 0.481 108 A N 4.735 127.575 122.820 0.033 0.000 2.531 108 A HA 0.211 4.531 4.320 -0.000 0.000 0.236 108 A C 1.391 178.924 177.584 -0.084 0.000 1.062 108 A CA 0.183 52.206 52.037 -0.023 0.000 0.760 108 A CB 0.244 19.198 19.000 -0.077 0.000 0.995 108 A HN 0.774 nan 8.150 nan 0.000 0.501 109 V N 2.168 121.990 119.914 -0.153 0.000 2.282 109 V HA -0.291 3.829 4.120 -0.000 0.000 0.249 109 V C 2.466 178.423 176.094 -0.227 0.000 1.057 109 V CA 2.600 64.786 62.300 -0.191 0.000 1.032 109 V CB -1.101 30.608 31.823 -0.189 0.000 0.645 109 V HN 1.124 nan 8.190 nan 0.000 0.447 110 E N 0.276 120.291 120.200 -0.308 0.000 2.130 110 E HA -0.321 4.029 4.350 -0.000 0.000 0.196 110 E C 2.328 178.782 176.600 -0.244 0.000 0.998 110 E CA 1.961 58.189 56.400 -0.288 0.000 0.806 110 E CB -0.138 29.429 29.700 -0.223 0.000 0.738 110 E HN 0.521 nan 8.360 nan 0.000 0.459 111 R N -0.122 120.336 120.500 -0.071 0.000 2.073 111 R HA -0.008 4.332 4.340 -0.000 0.000 0.229 111 R C 2.234 178.529 176.300 -0.008 0.000 1.120 111 R CA 1.286 57.423 56.100 0.062 0.000 0.967 111 R CB -0.383 29.936 30.300 0.032 0.000 0.862 111 R HN 0.227 nan 8.270 nan 0.000 0.436 112 A N 0.174 122.952 122.820 -0.069 0.000 1.917 112 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 112 A C 2.318 179.848 177.584 -0.090 0.000 1.182 112 A CA 1.926 53.916 52.037 -0.079 0.000 0.633 112 A CB -1.486 17.443 19.000 -0.117 0.000 0.819 112 A HN 0.581 nan 8.150 nan 0.000 0.448 113 G N -1.232 107.478 108.800 -0.150 0.000 2.453 113 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.215 113 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.215 113 G C 1.446 176.279 174.900 -0.112 0.000 1.201 113 G CA 1.075 46.077 45.100 -0.164 0.000 0.784 113 G HN 0.661 nan 8.290 nan 0.000 0.545 114 H N 0.482 119.540 119.070 -0.020 0.000 2.394 114 H HA -0.041 4.515 4.556 -0.000 0.000 0.297 114 H C 2.700 178.029 175.328 0.002 0.000 1.113 114 H CA 1.198 57.241 56.048 -0.007 0.000 1.277 114 H CB -0.348 29.402 29.762 -0.020 0.000 1.370 114 H HN 0.272 nan 8.280 nan 0.000 0.506 115 L N -0.062 121.229 121.223 0.113 0.000 2.027 115 L HA -0.156 4.184 4.340 -0.000 0.000 0.206 115 L C 2.749 179.653 176.870 0.056 0.000 1.074 115 L CA 0.670 55.577 54.840 0.111 0.000 0.745 115 L CB -0.449 41.691 42.059 0.136 0.000 0.898 115 L HN 0.149 nan 8.230 nan 0.000 0.433 116 L N -0.736 120.470 121.223 -0.028 0.000 2.012 116 L HA -0.327 4.013 4.340 -0.000 0.000 0.210 116 L C 2.973 179.805 176.870 -0.063 0.000 1.073 116 L CA 1.499 56.210 54.840 -0.215 0.000 0.748 116 L CB -0.635 41.149 42.059 -0.460 0.000 0.891 116 L HN 0.527 nan 8.230 nan 0.000 0.431 117 C N 0.606 119.951 119.300 0.076 0.000 2.393 117 C HA -0.236 4.224 4.460 -0.000 0.000 0.276 117 C C 2.460 177.512 174.990 0.102 0.000 1.215 117 C CA 1.596 60.710 59.018 0.161 0.000 1.743 117 C CB -0.832 26.990 27.740 0.136 0.000 2.044 117 C HN 0.553 nan 8.230 nan 0.000 0.464 118 D N 0.083 120.521 120.400 0.064 0.000 2.218 118 D HA -0.117 4.523 4.640 -0.000 0.000 0.204 118 D C 2.209 178.512 176.300 0.006 0.000 0.976 118 D CA 1.078 55.101 54.000 0.039 0.000 0.853 118 D CB -0.500 40.322 40.800 0.038 0.000 0.939 118 D HN 0.677 nan 8.370 nan 0.000 0.481 119 K N 0.684 121.048 120.400 -0.059 0.000 2.025 119 K HA -0.058 4.262 4.320 -0.000 0.000 0.207 119 K C 2.052 178.671 176.600 0.033 0.000 1.049 119 K CA 1.042 57.245 56.287 -0.141 0.000 0.933 119 K CB 0.026 32.234 32.500 -0.485 0.000 0.714 119 K HN -0.007 nan 8.250 nan 0.000 0.438 120 A N 1.573 124.456 122.820 0.105 0.000 1.851 120 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 120 A C 2.132 179.821 177.584 0.175 0.000 1.195 120 A CA 1.774 53.988 52.037 0.294 0.000 0.622 120 A CB -0.999 18.229 19.000 0.380 0.000 0.831 120 A HN 0.484 nan 8.150 nan 0.000 0.444 121 Q N 0.246 120.111 119.800 0.107 0.000 2.197 121 Q HA -0.282 4.058 4.340 -0.000 0.000 0.211 121 Q C 1.880 177.898 176.000 0.030 0.000 0.993 121 Q CA 2.452 58.287 55.803 0.053 0.000 0.883 121 Q CB -0.308 28.456 28.738 0.043 0.000 0.916 121 Q HN 0.754 nan 8.270 nan 0.000 0.418 122 K N -0.078 120.343 120.400 0.035 0.000 2.209 122 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 122 K C 1.420 178.016 176.600 -0.007 0.000 1.048 122 K CA 1.075 57.369 56.287 0.012 0.000 0.940 122 K CB -0.069 32.437 32.500 0.011 0.000 0.729 122 K HN 0.325 nan 8.250 nan 0.000 0.451 123 N N 0.750 119.447 118.700 -0.005 0.000 2.314 123 N HA -0.037 4.703 4.740 -0.000 0.000 0.200 123 N C 0.445 175.911 175.510 -0.074 0.000 1.135 123 N CA 0.743 53.750 53.050 -0.071 0.000 0.835 123 N CB 0.651 39.037 38.487 -0.169 0.000 0.989 123 N HN 0.216 nan 8.380 nan 0.000 0.478 124 T N -3.231 111.290 114.554 -0.054 0.000 3.288 124 T HA 0.182 4.532 4.350 -0.000 0.000 0.293 124 T C 0.657 175.296 174.700 -0.103 0.000 1.008 124 T CA -0.375 61.675 62.100 -0.083 0.000 0.929 124 T CB 0.548 69.370 68.868 -0.077 0.000 1.152 124 T HN 0.019 nan 8.240 nan 0.000 0.517 125 Q N 0.147 119.903 119.800 -0.072 0.000 1.988 125 Q HA 0.325 4.665 4.340 -0.000 0.000 0.202 125 Q C -0.864 175.117 176.000 -0.032 0.000 0.760 125 Q CA -0.096 55.665 55.803 -0.070 0.000 0.940 125 Q CB 1.146 29.855 28.738 -0.048 0.000 1.214 125 Q HN 0.419 nan 8.270 nan 0.000 0.432 126 S N 0.582 116.273 115.700 -0.014 0.000 2.473 126 S HA 0.333 4.803 4.470 -0.000 0.000 0.307 126 S C -1.055 173.587 174.600 0.069 0.000 1.094 126 S CA -0.586 57.629 58.200 0.024 0.000 1.070 126 S CB 0.956 64.160 63.200 0.007 0.000 1.019 126 S HN 0.279 nan 8.310 nan 0.000 0.480 127 Y N 2.443 122.713 120.300 -0.049 0.000 2.652 127 Y HA 0.330 4.880 4.550 -0.000 0.000 0.344 127 Y C 1.483 177.356 175.900 -0.045 0.000 1.254 127 Y CA 1.485 59.557 58.100 -0.046 0.000 1.480 127 Y CB -0.165 38.275 38.460 -0.034 0.000 1.345 127 Y HN 0.997 nan 8.280 nan 0.000 0.617 128 G N 2.180 110.659 108.800 -0.535 0.000 2.377 128 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.250 128 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.250 128 G C 0.602 175.355 174.900 -0.244 0.000 1.039 128 G CA 0.373 45.172 45.100 -0.503 0.000 0.625 128 G HN 1.313 nan 8.290 nan 0.000 0.526 129 G N -0.064 108.641 108.800 -0.158 0.000 2.537 129 G HA2 0.685 4.645 3.960 -0.000 0.000 0.273 129 G HA3 0.685 4.645 3.960 -0.000 0.000 0.273 129 G C 0.032 174.847 174.900 -0.142 0.000 1.189 129 G CA 0.173 45.188 45.100 -0.142 0.000 0.881 129 G HN 1.167 nan 8.290 nan 0.000 0.535 130 R N 0.649 121.042 120.500 -0.177 0.000 2.744 130 R HA 0.619 4.959 4.340 -0.000 0.000 0.279 130 R C -3.045 173.114 176.300 -0.234 0.000 0.977 130 R CA -1.588 54.414 56.100 -0.163 0.000 0.906 130 R CB 1.731 31.948 30.300 -0.137 0.000 1.197 130 R HN 0.251 nan 8.270 nan 0.000 0.463 131 P HA 0.062 nan 4.420 nan 0.000 0.273 131 P C -1.227 175.958 177.300 -0.191 0.000 1.250 131 P CA -0.232 62.778 63.100 -0.150 0.000 0.793 131 P CB 0.247 31.914 31.700 -0.055 0.000 1.011 132 Y N -0.694 119.620 120.300 0.023 0.000 2.316 132 Y HA 0.404 4.954 4.550 -0.000 0.000 0.331 132 Y C 1.670 177.592 175.900 0.037 0.000 1.083 132 Y CA 0.077 58.207 58.100 0.050 0.000 1.206 132 Y CB 0.409 38.943 38.460 0.123 0.000 1.195 132 Y HN 0.360 nan 8.280 nan 0.000 0.497 133 G N 2.832 111.732 108.800 0.167 0.000 3.939 133 G HA2 0.403 4.362 3.960 -0.000 0.000 0.268 133 G HA3 0.403 4.362 3.960 -0.000 0.000 0.268 133 G C -1.145 173.827 174.900 0.119 0.000 1.172 133 G CA -0.080 45.086 45.100 0.110 0.000 1.614 133 G HN 0.478 nan 8.290 nan 0.000 0.639 134 V N -0.202 119.800 119.914 0.147 0.000 3.048 134 V HA 0.848 4.968 4.120 -0.000 0.000 0.303 134 V C -0.052 176.118 176.094 0.127 0.000 1.214 134 V CA -0.281 62.101 62.300 0.136 0.000 0.984 134 V CB 2.219 34.139 31.823 0.162 0.000 1.054 134 V HN 0.470 nan 8.190 nan 0.000 0.430 135 G N 4.790 113.649 108.800 0.099 0.000 2.400 135 G HA2 0.757 4.717 3.960 -0.000 0.000 0.333 135 G HA3 0.757 4.717 3.960 -0.000 0.000 0.333 135 G C -1.505 173.502 174.900 0.179 0.000 1.143 135 G CA -0.656 44.493 45.100 0.083 0.000 0.914 135 G HN 0.792 nan 8.290 nan 0.000 0.480 136 L N 0.665 122.048 121.223 0.267 0.000 2.388 136 L HA 0.539 4.879 4.340 -0.000 0.000 0.264 136 L C -0.687 176.279 176.870 0.159 0.000 0.998 136 L CA -0.803 54.166 54.840 0.214 0.000 0.817 136 L CB 2.568 44.756 42.059 0.216 0.000 1.338 136 L HN 0.224 nan 8.230 nan 0.000 0.414 137 L N 3.777 125.062 121.223 0.103 0.000 2.345 137 L HA 0.512 4.852 4.340 -0.000 0.000 0.274 137 L C -1.017 175.895 176.870 0.071 0.000 0.999 137 L CA -0.440 54.452 54.840 0.086 0.000 0.849 137 L CB 1.694 43.801 42.059 0.080 0.000 1.220 137 L HN 0.420 nan 8.230 nan 0.000 0.422 138 I N 4.738 125.338 120.570 0.050 0.000 2.359 138 I HA 0.429 4.599 4.170 -0.000 0.000 0.294 138 I C 0.218 176.366 176.117 0.052 0.000 0.987 138 I CA -0.240 61.073 61.300 0.022 0.000 1.225 138 I CB 1.405 39.381 38.000 -0.040 0.000 1.366 138 I HN 0.394 nan 8.210 nan 0.000 0.466 139 I N 1.969 122.593 120.570 0.091 0.000 2.797 139 I HA 1.080 5.250 4.170 -0.000 0.000 0.307 139 I C 0.009 176.200 176.117 0.123 0.000 1.033 139 I CA -0.583 60.795 61.300 0.130 0.000 1.071 139 I CB 2.268 40.371 38.000 0.172 0.000 1.255 139 I HN 0.652 nan 8.210 nan 0.000 0.445 140 G N 2.123 111.015 108.800 0.154 0.000 2.556 140 G HA2 0.401 4.361 3.960 -0.000 0.000 0.294 140 G HA3 0.401 4.361 3.960 -0.000 0.000 0.294 140 G C -2.668 172.389 174.900 0.262 0.000 1.516 140 G CA -0.580 44.605 45.100 0.142 0.000 0.824 140 G HN 0.681 nan 8.290 nan 0.000 0.535 141 Y N 2.141 122.522 120.300 0.134 0.000 2.328 141 Y HA 0.573 5.123 4.550 -0.000 0.000 0.336 141 Y C -0.309 175.722 175.900 0.218 0.000 0.960 141 Y CA -0.547 57.635 58.100 0.137 0.000 1.134 141 Y CB 1.582 40.078 38.460 0.061 0.000 1.166 141 Y HN 0.884 nan 8.280 nan 0.000 0.464 142 D N 2.151 122.486 120.400 -0.108 0.000 2.846 142 D HA 0.243 4.883 4.640 -0.000 0.000 0.273 142 D C 0.201 176.383 176.300 -0.195 0.000 1.145 142 D CA -0.612 53.372 54.000 -0.028 0.000 1.091 142 D CB 0.694 41.536 40.800 0.070 0.000 1.364 142 D HN 0.330 nan 8.370 nan 0.000 0.613 143 K N -0.905 119.442 120.400 -0.090 0.000 2.519 143 K HA 0.004 4.324 4.320 -0.000 0.000 0.196 143 K C 0.738 177.286 176.600 -0.086 0.000 1.041 143 K CA 1.130 57.364 56.287 -0.088 0.000 0.954 143 K CB -0.153 32.318 32.500 -0.048 0.000 0.774 143 K HN 0.462 nan 8.250 nan 0.000 0.480 144 S N -1.179 114.492 115.700 -0.048 0.000 2.663 144 S HA 0.358 4.828 4.470 -0.000 0.000 0.243 144 S C 0.609 175.167 174.600 -0.069 0.000 1.009 144 S CA -0.187 58.017 58.200 0.007 0.000 0.988 144 S CB 1.033 64.289 63.200 0.093 0.000 0.896 144 S HN 0.399 nan 8.310 nan 0.000 0.502 145 G N 1.260 109.851 108.800 -0.348 0.000 2.416 145 G HA2 0.309 4.269 3.960 -0.000 0.000 0.203 145 G HA3 0.309 4.269 3.960 -0.000 0.000 0.203 145 G C -0.290 174.181 174.900 -0.714 0.000 1.227 145 G CA -0.477 44.264 45.100 -0.599 0.000 1.041 145 G HN 1.225 nan 8.290 nan 0.000 0.546 146 A N 0.123 122.724 122.820 -0.364 0.000 2.293 146 A HA 0.832 5.152 4.320 -0.000 0.000 0.302 146 A C -0.103 177.103 177.584 -0.631 0.000 1.119 146 A CA -0.070 51.885 52.037 -0.138 0.000 0.823 146 A CB 0.620 19.689 19.000 0.114 0.000 1.097 146 A HN 1.119 nan 8.150 nan 0.000 0.491 147 H N 0.159 119.262 119.070 0.056 0.000 3.012 147 H HA 0.570 5.126 4.556 -0.000 0.000 0.367 147 H C -1.817 173.518 175.328 0.012 0.000 1.211 147 H CA -0.597 55.450 56.048 -0.002 0.000 1.139 147 H CB 1.765 31.504 29.762 -0.038 0.000 1.838 147 H HN 0.561 nan 8.280 nan 0.000 0.550 148 L N 2.449 123.737 121.223 0.109 0.000 2.409 148 L HA 0.476 4.816 4.340 -0.000 0.000 0.272 148 L C -1.864 175.030 176.870 0.041 0.000 0.980 148 L CA -0.526 54.356 54.840 0.070 0.000 0.826 148 L CB 1.508 43.601 42.059 0.057 0.000 1.268 148 L HN 0.372 nan 8.230 nan 0.000 0.407 149 L N 3.714 124.960 121.223 0.038 0.000 2.370 149 L HA 0.605 4.945 4.340 -0.000 0.000 0.266 149 L C -0.549 176.353 176.870 0.054 0.000 1.002 149 L CA -0.212 54.642 54.840 0.024 0.000 0.818 149 L CB 2.063 44.120 42.059 -0.003 0.000 1.325 149 L HN 0.659 nan 8.230 nan 0.000 0.418 150 E N 2.114 122.350 120.200 0.059 0.000 2.185 150 E HA 0.274 4.623 4.350 -0.000 0.000 0.261 150 E C -1.768 174.903 176.600 0.119 0.000 0.879 150 E CA -0.611 55.837 56.400 0.079 0.000 0.756 150 E CB 1.155 30.882 29.700 0.046 0.000 1.152 150 E HN 0.388 nan 8.360 nan 0.000 0.416 151 F N 4.401 124.341 119.950 -0.016 0.000 2.404 151 F HA 0.332 4.859 4.527 -0.000 0.000 0.354 151 F C -0.695 175.100 175.800 -0.009 0.000 1.122 151 F CA -0.450 57.536 58.000 -0.024 0.000 1.080 151 F CB 0.969 39.945 39.000 -0.041 0.000 1.131 151 F HN 0.303 nan 8.300 nan 0.000 0.471 152 Q N 7.752 127.090 119.800 -0.770 0.000 2.316 152 Q HA 0.296 4.636 4.340 -0.000 0.000 0.264 152 Q C -2.004 173.436 176.000 -0.934 0.000 0.987 152 Q CA -2.175 53.221 55.803 -0.679 0.000 0.852 152 Q CB 1.811 30.375 28.738 -0.290 0.000 1.287 152 Q HN 0.422 nan 8.270 nan 0.000 0.448 153 P HA -0.228 nan 4.420 nan 0.000 0.219 153 P C 1.135 178.338 177.300 -0.162 0.000 1.145 153 P CA 1.659 64.573 63.100 -0.310 0.000 0.813 153 P CB 0.313 31.959 31.700 -0.090 0.000 0.771 154 S N -2.336 113.253 115.700 -0.186 0.000 2.423 154 S HA 0.041 4.511 4.470 -0.000 0.000 0.231 154 S C 1.842 176.403 174.600 -0.065 0.000 1.014 154 S CA 1.198 59.337 58.200 -0.101 0.000 0.965 154 S CB -1.122 62.022 63.200 -0.093 0.000 0.785 154 S HN 0.312 nan 8.310 nan 0.000 0.495 155 G N 1.103 109.839 108.800 -0.107 0.000 2.253 155 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.209 155 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.209 155 G C -0.248 174.666 174.900 0.024 0.000 0.997 155 G CA -0.253 44.862 45.100 0.025 0.000 0.640 155 G HN 0.466 nan 8.290 nan 0.000 0.496 156 N N 1.298 119.968 118.700 -0.050 0.000 2.427 156 N HA 0.345 5.085 4.740 -0.000 0.000 0.269 156 N C -0.160 175.348 175.510 -0.003 0.000 1.235 156 N CA 0.547 53.584 53.050 -0.020 0.000 0.934 156 N CB 1.723 40.187 38.487 -0.038 0.000 1.121 156 N HN 0.200 nan 8.380 nan 0.000 0.480 157 V N 2.584 122.530 119.914 0.053 0.000 2.459 157 V HA 0.419 4.539 4.120 -0.000 0.000 0.295 157 V C 0.289 176.391 176.094 0.014 0.000 1.029 157 V CA -0.405 61.938 62.300 0.072 0.000 0.874 157 V CB 1.865 33.743 31.823 0.092 0.000 0.985 157 V HN 0.546 nan 8.190 nan 0.000 0.438 158 T N 3.727 118.287 114.554 0.010 0.000 2.893 158 T HA 0.404 4.754 4.350 -0.000 0.000 0.293 158 T C -0.686 174.005 174.700 -0.015 0.000 1.027 158 T CA -0.572 61.524 62.100 -0.007 0.000 0.988 158 T CB 2.056 70.926 68.868 0.003 0.000 1.043 158 T HN 0.761 nan 8.240 nan 0.000 0.461 159 E N 2.814 122.992 120.200 -0.035 0.000 2.174 159 E HA 0.592 4.942 4.350 -0.000 0.000 0.282 159 E C -1.110 175.450 176.600 -0.066 0.000 0.992 159 E CA -0.497 55.875 56.400 -0.047 0.000 0.803 159 E CB 0.479 30.143 29.700 -0.060 0.000 1.090 159 E HN 0.451 nan 8.360 nan 0.000 0.396 160 L N 3.086 124.270 121.223 -0.064 0.000 2.277 160 L HA 0.339 4.679 4.340 -0.000 0.000 0.254 160 L C -0.001 176.803 176.870 -0.109 0.000 1.044 160 L CA -0.949 53.852 54.840 -0.065 0.000 0.842 160 L CB 0.720 42.798 42.059 0.030 0.000 1.422 160 L HN 0.591 nan 8.230 nan 0.000 0.422 161 Y N 0.092 120.412 120.300 0.033 0.000 2.365 161 Y HA 0.321 4.871 4.550 -0.000 0.000 0.293 161 Y C 1.243 177.164 175.900 0.035 0.000 1.119 161 Y CA 0.873 58.991 58.100 0.029 0.000 1.203 161 Y CB 0.367 38.837 38.460 0.018 0.000 1.026 161 Y HN 0.619 nan 8.280 nan 0.000 0.549 162 G N -2.106 106.807 108.800 0.189 0.000 2.576 162 G HA2 0.493 4.453 3.960 -0.000 0.000 0.290 162 G HA3 0.493 4.453 3.960 -0.000 0.000 0.290 162 G C -1.291 173.671 174.900 0.103 0.000 1.442 162 G CA -0.025 45.153 45.100 0.129 0.000 0.792 162 G HN -0.082 nan 8.290 nan 0.000 0.491 163 T N -2.027 112.581 114.554 0.090 0.000 2.631 163 T HA 0.739 5.089 4.350 -0.000 0.000 0.294 163 T C -1.560 173.184 174.700 0.074 0.000 1.881 163 T CA 0.782 62.929 62.100 0.078 0.000 0.964 163 T CB 0.807 69.715 68.868 0.066 0.000 1.962 163 T HN 2.378 nan 8.240 nan 0.000 0.496 164 A N 0.948 123.807 122.820 0.066 0.000 2.594 164 A HA 0.962 5.282 4.320 -0.000 0.000 0.291 164 A C -1.426 176.188 177.584 0.051 0.000 1.105 164 A CA -0.585 51.488 52.037 0.060 0.000 0.694 164 A CB 1.196 20.234 19.000 0.062 0.000 1.291 164 A HN 1.525 nan 8.150 nan 0.000 0.410 165 I N -2.597 118.001 120.570 0.047 0.000 2.918 165 I HA 0.899 5.069 4.170 -0.000 0.000 0.301 165 I C 0.034 176.175 176.117 0.040 0.000 1.312 165 I CA -0.294 61.031 61.300 0.041 0.000 1.007 165 I CB 1.982 40.006 38.000 0.040 0.000 1.281 165 I HN 2.159 nan 8.210 nan 0.000 0.440 166 G N 2.082 110.904 108.800 0.036 0.000 2.462 166 G HA2 0.437 4.397 3.960 -0.000 0.000 0.685 166 G HA3 0.437 4.397 3.960 -0.000 0.000 0.685 166 G C -0.528 174.391 174.900 0.032 0.000 1.295 166 G CA -0.394 44.728 45.100 0.035 0.000 0.941 166 G HN 1.670 nan 8.290 nan 0.000 0.554 167 A N -0.038 122.800 122.820 0.030 0.000 2.546 167 A HA 0.579 4.899 4.320 -0.000 0.000 0.243 167 A C 1.569 179.169 177.584 0.027 0.000 1.063 167 A CA 1.752 53.805 52.037 0.026 0.000 0.757 167 A CB -0.409 18.605 19.000 0.023 0.000 0.991 167 A HN 2.058 nan 8.150 nan 0.000 0.503 168 R N 0.608 121.123 120.500 0.026 0.000 3.954 168 R HA -0.247 4.093 4.340 -0.000 0.000 0.422 168 R C 1.609 177.927 176.300 0.031 0.000 1.091 168 R CA 1.217 57.332 56.100 0.026 0.000 1.168 168 R CB -2.646 27.667 30.300 0.022 0.000 1.752 168 R HN 1.153 nan 8.270 nan 0.000 0.547 169 S N 0.317 116.037 115.700 0.034 0.000 2.392 169 S HA -0.336 4.134 4.470 -0.000 0.000 0.232 169 S C 1.754 176.382 174.600 0.046 0.000 1.041 169 S CA 1.542 59.766 58.200 0.039 0.000 1.026 169 S CB -0.167 63.057 63.200 0.040 0.000 0.845 169 S HN 0.399 nan 8.310 nan 0.000 0.465 170 Q N 2.249 122.074 119.800 0.042 0.000 2.197 170 Q HA -0.021 4.319 4.340 -0.000 0.000 0.207 170 Q C 1.997 178.030 176.000 0.054 0.000 0.984 170 Q CA 1.930 57.760 55.803 0.045 0.000 0.869 170 Q CB -1.399 27.362 28.738 0.038 0.000 0.906 170 Q HN 0.655 nan 8.270 nan 0.000 0.426 171 G N -0.174 108.656 108.800 0.051 0.000 2.484 171 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.215 171 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.215 171 G C 1.476 176.430 174.900 0.091 0.000 1.219 171 G CA 1.434 46.568 45.100 0.058 0.000 0.791 171 G HN 0.555 nan 8.290 nan 0.000 0.550 172 A N 0.616 123.484 122.820 0.081 0.000 1.883 172 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 172 A C 2.249 179.939 177.584 0.177 0.000 1.186 172 A CA 2.341 54.453 52.037 0.125 0.000 0.624 172 A CB -0.560 18.488 19.000 0.080 0.000 0.822 172 A HN 0.406 nan 8.150 nan 0.000 0.444 173 K N -1.137 119.332 120.400 0.114 0.000 2.074 173 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 173 K C 2.082 178.733 176.600 0.084 0.000 1.048 173 K CA 2.007 58.350 56.287 0.094 0.000 0.926 173 K CB -0.319 32.222 32.500 0.067 0.000 0.713 173 K HN 0.528 nan 8.250 nan 0.000 0.444 174 T N -0.153 114.453 114.554 0.087 0.000 2.777 174 T HA -0.185 4.165 4.350 -0.000 0.000 0.266 174 T C 1.433 176.170 174.700 0.062 0.000 1.040 174 T CA 1.455 63.594 62.100 0.064 0.000 1.141 174 T CB -0.471 68.437 68.868 0.067 0.000 0.868 174 T HN 0.375 nan 8.240 nan 0.000 0.444 175 Y N 1.873 122.183 120.300 0.015 0.000 2.165 175 Y HA -0.133 4.417 4.550 -0.000 0.000 0.286 175 Y C 1.945 177.852 175.900 0.013 0.000 1.155 175 Y CA 1.201 59.309 58.100 0.013 0.000 1.164 175 Y CB -0.544 37.925 38.460 0.014 0.000 0.978 175 Y HN 0.132 nan 8.280 nan 0.000 0.513 176 L N -0.002 121.178 121.223 -0.072 0.000 2.027 176 L HA -0.183 4.157 4.340 -0.000 0.000 0.206 176 L C 2.516 179.298 176.870 -0.148 0.000 1.074 176 L CA 1.799 56.558 54.840 -0.136 0.000 0.745 176 L CB -0.652 41.440 42.059 0.054 0.000 0.898 176 L HN 0.232 nan 8.230 nan 0.000 0.433 177 E N -0.249 119.911 120.200 -0.068 0.000 2.273 177 E HA -0.252 4.098 4.350 -0.000 0.000 0.198 177 E C 2.354 178.897 176.600 -0.096 0.000 1.002 177 E CA 0.873 57.241 56.400 -0.053 0.000 0.828 177 E CB 0.177 29.870 29.700 -0.012 0.000 0.747 177 E HN 0.172 nan 8.360 nan 0.000 0.491 178 R N -0.500 119.908 120.500 -0.153 0.000 2.064 178 R HA 0.017 4.357 4.340 -0.000 0.000 0.221 178 R C 1.899 178.069 176.300 -0.218 0.000 1.136 178 R CA 1.523 57.525 56.100 -0.163 0.000 0.980 178 R CB -0.507 29.698 30.300 -0.159 0.000 0.876 178 R HN 0.112 nan 8.270 nan 0.000 0.437 179 T N 2.442 116.775 114.554 -0.367 0.000 3.113 179 T HA -0.044 4.306 4.350 -0.000 0.000 0.263 179 T C 1.110 175.685 174.700 -0.208 0.000 1.143 179 T CA -0.156 61.739 62.100 -0.341 0.000 1.090 179 T CB -0.309 68.218 68.868 -0.569 0.000 0.922 179 T HN 0.009 nan 8.240 nan 0.000 0.521 184 G N 1.220 110.086 108.800 0.110 0.000 2.187 184 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.261 184 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.261 184 G C 0.123 175.022 174.900 -0.003 0.000 1.000 184 G CA 0.789 45.935 45.100 0.076 0.000 0.718 184 G HN 0.706 nan 8.290 nan 0.000 0.519 185 N N -0.376 118.274 118.700 -0.083 0.000 2.701 185 N HA 0.325 5.065 4.740 -0.000 0.000 0.258 185 N C -1.199 174.178 175.510 -0.222 0.000 1.262 185 N CA -1.101 51.877 53.050 -0.119 0.000 0.780 185 N CB 1.392 39.849 38.487 -0.050 0.000 1.380 185 N HN -0.017 nan 8.380 nan 0.000 0.548 186 P HA -0.127 nan 4.420 nan 0.000 0.215 186 P C 0.420 177.659 177.300 -0.102 0.000 1.157 186 P CA 1.168 64.054 63.100 -0.355 0.000 0.863 186 P CB 0.420 31.927 31.700 -0.320 0.000 0.787 187 D N -0.107 120.284 120.400 -0.016 0.000 2.149 187 D HA -0.164 4.476 4.640 -0.000 0.000 0.198 187 D C 1.997 178.359 176.300 0.102 0.000 0.990 187 D CA 1.055 55.125 54.000 0.118 0.000 0.839 187 D CB -0.193 40.649 40.800 0.069 0.000 0.948 187 D HN 0.205 nan 8.370 nan 0.000 0.460 188 E N 0.789 121.004 120.200 0.025 0.000 2.047 188 E HA -0.061 4.289 4.350 -0.000 0.000 0.191 188 E C 2.376 178.990 176.600 0.025 0.000 0.987 188 E CA 0.031 56.447 56.400 0.027 0.000 0.799 188 E CB -0.444 29.260 29.700 0.006 0.000 0.752 188 E HN 0.307 nan 8.360 nan 0.000 0.449 189 L N 0.691 121.910 121.223 -0.008 0.000 2.131 189 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 189 L C 2.315 179.182 176.870 -0.005 0.000 1.092 189 L CA 0.865 55.705 54.840 -0.000 0.000 0.759 189 L CB -0.173 41.876 42.059 -0.017 0.000 0.903 189 L HN 0.139 nan 8.230 nan 0.000 0.435 190 I N -0.404 120.147 120.570 -0.033 0.000 2.202 190 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 190 I C 2.456 178.529 176.117 -0.074 0.000 1.091 190 I CA 1.217 62.444 61.300 -0.122 0.000 1.368 190 I CB -0.256 37.549 38.000 -0.325 0.000 1.058 190 I HN 0.199 nan 8.210 nan 0.000 0.410 191 K N 0.969 121.400 120.400 0.052 0.000 2.103 191 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 191 K C 2.181 178.815 176.600 0.058 0.000 1.048 191 K CA 1.518 57.862 56.287 0.094 0.000 0.930 191 K CB -0.240 32.338 32.500 0.129 0.000 0.716 191 K HN 0.308 nan 8.250 nan 0.000 0.444 192 A N 0.893 123.756 122.820 0.072 0.000 2.015 192 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 192 A C 2.278 179.938 177.584 0.127 0.000 1.163 192 A CA 1.761 53.875 52.037 0.128 0.000 0.646 192 A CB -0.749 18.323 19.000 0.121 0.000 0.806 192 A HN 0.437 nan 8.150 nan 0.000 0.448 193 G N -0.769 108.062 108.800 0.051 0.000 2.408 193 G HA2 0.012 3.972 3.960 -0.000 0.000 0.215 193 G HA3 0.012 3.972 3.960 -0.000 0.000 0.215 193 G C 1.405 176.295 174.900 -0.017 0.000 1.156 193 G CA 1.052 46.169 45.100 0.028 0.000 0.793 193 G HN 0.297 nan 8.290 nan 0.000 0.535 194 V N 0.621 120.509 119.914 -0.043 0.000 2.515 194 V HA -0.118 4.002 4.120 -0.000 0.000 0.250 194 V C 2.489 178.526 176.094 -0.094 0.000 1.058 194 V CA 2.079 64.346 62.300 -0.056 0.000 1.064 194 V CB -0.225 31.582 31.823 -0.026 0.000 0.675 194 V HN 0.526 nan 8.190 nan 0.000 0.461 195 E N 0.633 120.758 120.200 -0.125 0.000 2.028 195 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 195 E C 2.295 178.546 176.600 -0.581 0.000 0.988 195 E CA 1.367 57.584 56.400 -0.305 0.000 0.799 195 E CB -0.325 29.216 29.700 -0.265 0.000 0.755 195 E HN 0.519 nan 8.360 nan 0.000 0.447 196 A N 1.129 123.649 122.820 -0.500 0.000 1.917 196 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 196 A C 2.264 179.752 177.584 -0.159 0.000 1.182 196 A CA 1.605 53.452 52.037 -0.317 0.000 0.633 196 A CB -0.720 18.418 19.000 0.230 0.000 0.819 196 A HN 0.511 nan 8.150 nan 0.000 0.448 197 I N 0.329 120.838 120.570 -0.101 0.000 2.353 197 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 197 I C 2.559 178.633 176.117 -0.071 0.000 1.119 197 I CA 1.562 62.829 61.300 -0.054 0.000 1.417 197 I CB -0.056 37.927 38.000 -0.028 0.000 1.078 197 I HN 0.469 nan 8.210 nan 0.000 0.421 198 S N -0.369 115.266 115.700 -0.109 0.000 2.469 198 S HA -0.219 4.251 4.470 -0.000 0.000 0.238 198 S C 1.778 176.323 174.600 -0.091 0.000 0.998 198 S CA 0.718 58.865 58.200 -0.088 0.000 0.957 198 S CB -0.345 62.798 63.200 -0.095 0.000 0.764 198 S HN 0.441 nan 8.310 nan 0.000 0.514 199 Q N 1.269 120.990 119.800 -0.132 0.000 2.488 199 Q HA 0.224 4.564 4.340 -0.000 0.000 0.211 199 Q C 1.171 177.156 176.000 -0.025 0.000 0.967 199 Q CA 0.745 56.494 55.803 -0.089 0.000 0.926 199 Q CB -0.233 28.442 28.738 -0.105 0.000 0.992 199 Q HN 0.592 nan 8.270 nan 0.000 0.506 200 S N -0.964 114.724 115.700 -0.020 0.000 2.650 200 S HA 0.296 4.766 4.470 -0.000 0.000 0.240 200 S C 0.156 174.758 174.600 0.003 0.000 1.007 200 S CA -0.307 57.894 58.200 0.003 0.000 0.984 200 S CB 0.464 63.672 63.200 0.014 0.000 0.910 200 S HN 0.200 nan 8.310 nan 0.000 0.509 201 L N 1.029 122.248 121.223 -0.006 0.000 2.482 201 L HA 0.477 4.817 4.340 -0.000 0.000 0.242 201 L C 1.370 178.243 176.870 0.005 0.000 1.210 201 L CA -0.051 54.790 54.840 0.001 0.000 0.819 201 L CB 0.450 42.505 42.059 -0.006 0.000 1.203 201 L HN 0.209 nan 8.230 nan 0.000 0.495 202 R N -0.890 119.615 120.500 0.009 0.000 4.102 202 R HA -0.112 4.228 4.340 -0.000 0.000 0.031 202 R C 1.099 177.406 176.300 0.012 0.000 0.815 202 R CA 0.514 56.620 56.100 0.009 0.000 2.664 202 R CB -0.956 29.351 30.300 0.011 0.000 1.047 202 R HN 0.692 nan 8.270 nan 0.000 0.497 203 D N 0.802 121.211 120.400 0.015 0.000 2.242 203 D HA -0.195 4.445 4.640 -0.000 0.000 0.193 203 D C 0.409 176.721 176.300 0.019 0.000 1.005 203 D CA 2.386 56.397 54.000 0.017 0.000 0.856 203 D CB 0.106 40.918 40.800 0.021 0.000 1.001 203 D HN 0.477 nan 8.370 nan 0.000 0.452 211 S N 4.497 120.193 115.700 -0.006 0.000 2.614 211 S HA 0.892 5.362 4.470 -0.000 0.000 0.288 211 S C -1.178 173.413 174.600 -0.015 0.000 1.137 211 S CA -0.446 57.757 58.200 0.004 0.000 0.992 211 S CB 0.705 63.916 63.200 0.019 0.000 1.026 211 S HN 0.564 nan 8.310 nan 0.000 0.486 212 I N 3.112 123.673 120.570 -0.015 0.000 2.689 212 I HA 0.806 4.976 4.170 -0.000 0.000 0.299 212 I C -0.268 175.774 176.117 -0.126 0.000 1.059 212 I CA -0.951 60.314 61.300 -0.059 0.000 1.055 212 I CB 2.236 40.185 38.000 -0.085 0.000 1.243 212 I HN 0.758 nan 8.210 nan 0.000 0.425 213 A N 5.899 128.592 122.820 -0.211 0.000 2.515 213 A HA 0.900 5.220 4.320 -0.000 0.000 0.298 213 A C -1.488 175.848 177.584 -0.414 0.000 1.059 213 A CA -0.491 51.269 52.037 -0.462 0.000 0.698 213 A CB 2.070 20.754 19.000 -0.526 0.000 1.289 213 A HN 0.722 nan 8.150 nan 0.000 0.404 214 I N 1.413 121.657 120.570 -0.544 0.000 2.752 214 I HA 0.702 4.872 4.170 -0.000 0.000 0.295 214 I C -1.737 174.239 176.117 -0.235 0.000 1.219 214 I CA -0.805 60.334 61.300 -0.268 0.000 1.030 214 I CB 1.974 39.931 38.000 -0.072 0.000 1.259 214 I HN 0.690 nan 8.210 nan 0.000 0.423 215 V N 6.291 126.182 119.914 -0.037 0.000 3.040 215 V HA 1.070 5.190 4.120 -0.000 0.000 0.312 215 V C -0.302 175.781 176.094 -0.019 0.000 1.115 215 V CA 0.421 62.752 62.300 0.052 0.000 0.998 215 V CB 1.948 33.907 31.823 0.227 0.000 1.042 215 V HN 1.058 nan 8.190 nan 0.000 0.433 216 G N 2.736 111.413 108.800 -0.204 0.000 2.340 216 G HA2 0.233 4.193 3.960 -0.000 0.000 0.299 216 G HA3 0.233 4.193 3.960 -0.000 0.000 0.299 216 G C -0.157 174.042 174.900 -1.167 0.000 1.291 216 G CA 0.100 44.732 45.100 -0.781 0.000 0.841 216 G HN 0.881 nan 8.290 nan 0.000 0.500 217 K N -0.936 118.463 120.400 -1.669 0.000 2.005 217 K HA -0.197 4.123 4.320 -0.000 0.000 0.229 217 K C 0.677 177.024 176.600 -0.423 0.000 1.050 217 K CA 2.501 58.127 56.287 -1.102 0.000 0.994 217 K CB -0.088 32.087 32.500 -0.541 0.000 0.736 217 K HN 0.338 nan 8.250 nan 0.000 0.448 218 D N -0.367 119.869 120.400 -0.273 0.000 2.559 218 D HA 0.115 4.755 4.640 -0.000 0.000 0.234 218 D C -0.991 175.272 176.300 -0.061 0.000 1.226 218 D CA 0.199 54.140 54.000 -0.099 0.000 0.830 218 D CB 1.071 41.848 40.800 -0.038 0.000 1.028 218 D HN 0.076 nan 8.370 nan 0.000 0.492 219 T N 2.891 117.377 114.554 -0.113 0.000 2.809 219 T HA 0.335 4.685 4.350 -0.000 0.000 0.296 219 T C -2.581 172.123 174.700 0.006 0.000 1.015 219 T CA -1.438 60.647 62.100 -0.024 0.000 0.954 219 T CB 2.400 71.284 68.868 0.027 0.000 0.950 219 T HN -0.043 nan 8.240 nan 0.000 0.450 220 P HA 0.189 nan 4.420 nan 0.000 0.275 220 P C -0.083 177.285 177.300 0.113 0.000 1.227 220 P CA -0.681 62.478 63.100 0.098 0.000 0.781 220 P CB 0.545 32.297 31.700 0.086 0.000 0.906 221 F N 4.036 123.988 119.950 0.003 0.000 2.514 221 F HA 0.024 4.551 4.527 -0.000 0.000 0.399 221 F C 0.095 175.846 175.800 -0.083 0.000 1.011 221 F CA 1.110 59.089 58.000 -0.035 0.000 1.109 221 F CB -0.259 38.725 39.000 -0.027 0.000 0.980 221 F HN 0.282 nan 8.300 nan 0.000 0.538 222 T N 5.902 120.179 114.554 -0.462 0.000 2.881 222 T HA 0.624 4.974 4.350 -0.000 0.000 0.290 222 T C -0.366 173.828 174.700 -0.842 0.000 1.000 222 T CA -0.893 60.925 62.100 -0.469 0.000 0.978 222 T CB 1.246 69.895 68.868 -0.365 0.000 0.997 222 T HN 0.469 nan 8.240 nan 0.000 0.443 223 I N 2.860 123.085 120.570 -0.576 0.000 2.440 223 I HA 0.417 4.587 4.170 -0.000 0.000 0.294 223 I C -0.861 174.992 176.117 -0.439 0.000 0.995 223 I CA -1.001 60.011 61.300 -0.479 0.000 1.306 223 I CB 0.902 38.813 38.000 -0.149 0.000 1.407 223 I HN 0.609 nan 8.210 nan 0.000 0.501 224 Y N 3.435 123.691 120.300 -0.074 0.000 2.376 224 Y HA 0.505 5.054 4.550 -0.000 0.000 0.340 224 Y C -0.307 175.577 175.900 -0.027 0.000 0.965 224 Y CA -1.151 56.927 58.100 -0.037 0.000 1.078 224 Y CB 1.342 39.783 38.460 -0.032 0.000 1.193 224 Y HN 0.439 nan 8.280 nan 0.000 0.452 225 D N 0.821 121.315 120.400 0.158 0.000 2.661 225 D HA 0.494 5.134 4.640 -0.000 0.000 0.228 225 D C 0.400 176.729 176.300 0.048 0.000 1.183 225 D CA 0.242 54.285 54.000 0.073 0.000 0.844 225 D CB 2.710 43.538 40.800 0.046 0.000 1.555 225 D HN 0.733 nan 8.370 nan 0.000 0.453 226 G N 1.906 110.709 108.800 0.006 0.000 2.574 226 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.282 226 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.282 226 G C 0.987 175.888 174.900 0.002 0.000 1.257 226 G CA 1.088 46.180 45.100 -0.012 0.000 0.956 226 G HN 0.565 nan 8.290 nan 0.000 0.560 227 E N -0.420 119.777 120.200 -0.006 0.000 2.277 227 E HA -0.206 4.144 4.350 -0.000 0.000 0.216 227 E C 2.741 179.332 176.600 -0.015 0.000 1.068 227 E CA 3.391 59.784 56.400 -0.012 0.000 0.866 227 E CB -1.119 28.575 29.700 -0.011 0.000 0.749 227 E HN 1.523 nan 8.360 nan 0.000 0.465 228 A N 0.725 123.548 122.820 0.005 0.000 1.972 228 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 228 A C 2.430 180.010 177.584 -0.007 0.000 1.169 228 A CA 1.965 53.992 52.037 -0.017 0.000 0.635 228 A CB -0.686 18.351 19.000 0.061 0.000 0.810 228 A HN 0.352 nan 8.150 nan 0.000 0.446 229 V N -3.498 116.456 119.914 0.065 0.000 3.506 229 V HA 0.335 4.455 4.120 -0.000 0.000 0.263 229 V C 2.305 178.484 176.094 0.142 0.000 1.203 229 V CA 0.813 63.218 62.300 0.175 0.000 1.133 229 V CB -1.098 30.791 31.823 0.111 0.000 0.802 229 V HN 0.482 nan 8.190 nan 0.000 0.459 230 A N 2.718 125.554 122.820 0.026 0.000 1.954 230 A HA -0.295 4.025 4.320 -0.000 0.000 0.222 230 A C 2.124 179.670 177.584 -0.064 0.000 1.199 230 A CA 2.655 54.681 52.037 -0.019 0.000 0.657 230 A CB -0.704 18.271 19.000 -0.042 0.000 0.823 230 A HN 0.748 nan 8.150 nan 0.000 0.463 231 K N -1.220 119.081 120.400 -0.166 0.000 2.643 231 K HA -0.050 4.270 4.320 -0.000 0.000 0.193 231 K C 0.262 176.562 176.600 -0.501 0.000 1.027 231 K CA 1.062 57.142 56.287 -0.346 0.000 1.033 231 K CB -0.467 31.744 32.500 -0.481 0.000 0.827 231 K HN 0.661 nan 8.250 nan 0.000 0.500 232 Y N 0.027 120.289 120.300 -0.064 0.000 2.423 232 Y HA 0.347 4.897 4.550 -0.000 0.000 0.257 232 Y C 1.103 176.976 175.900 -0.044 0.000 1.087 232 Y CA -0.787 57.281 58.100 -0.053 0.000 1.258 232 Y CB 0.560 38.990 38.460 -0.051 0.000 1.237 232 Y HN -0.138 nan 8.280 nan 0.000 0.517 233 I N 0.000 120.620 120.570 0.083 0.000 2.984 233 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 233 I CA 0.000 61.322 61.300 0.036 0.000 1.566 233 I CB 0.000 38.010 38.000 0.016 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494