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 3d29_1_S 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 0.000 175.418 175.510 -0.153 0.000 1.280 2 N CA 0.000 52.764 53.050 -0.477 0.000 0.885 2 N CB 0.000 38.285 38.487 -0.337 0.000 1.341 5 R N 1.164 121.441 120.500 -0.372 0.000 2.165 5 R HA -0.293 4.047 4.340 0.000 0.000 0.254 5 R C 1.575 177.671 176.300 -0.340 0.000 1.153 5 R CA 2.546 58.260 56.100 -0.643 0.000 0.971 5 R CB -0.869 29.070 30.300 -0.601 0.000 0.878 5 R HN 0.567 nan 8.270 nan 0.000 0.449 6 N N 0.103 118.703 118.700 -0.166 0.000 2.348 6 N HA -0.140 4.600 4.740 0.000 0.000 0.185 6 N C 0.843 176.265 175.510 -0.146 0.000 1.019 6 N CA 1.603 54.587 53.050 -0.111 0.000 0.880 6 N CB -0.093 38.358 38.487 -0.060 0.000 0.965 6 N HN 0.387 nan 8.380 nan 0.000 0.437 7 N N -1.859 116.697 118.700 -0.240 0.000 2.353 7 N HA 0.024 4.764 4.740 0.000 0.000 0.185 7 N C -0.143 174.967 175.510 -0.666 0.000 1.098 7 N CA 0.230 53.003 53.050 -0.463 0.000 0.872 7 N CB 0.293 38.402 38.487 -0.630 0.000 0.970 7 N HN 0.340 nan 8.380 nan 0.000 0.467 8 Y N -0.839 119.396 120.300 -0.109 0.000 2.588 8 Y HA 0.156 4.706 4.550 -0.000 0.000 0.247 8 Y C 0.298 176.226 175.900 0.048 0.000 1.157 8 Y CA -0.459 57.627 58.100 -0.024 0.000 1.215 8 Y CB 0.436 38.892 38.460 -0.006 0.000 1.245 8 Y HN 0.042 nan 8.280 nan 0.000 0.534 9 D N -1.408 119.045 120.400 0.089 0.000 2.462 9 D HA 0.137 4.777 4.640 0.000 0.000 0.221 9 D C 1.673 178.016 176.300 0.072 0.000 1.173 9 D CA 0.173 54.222 54.000 0.081 0.000 0.831 9 D CB -0.106 40.709 40.800 0.025 0.000 1.001 9 D HN 0.225 nan 8.370 nan 0.000 0.499 10 G N 0.314 109.138 108.800 0.041 0.000 2.650 10 G HA2 0.171 4.131 3.960 0.000 0.000 0.214 10 G HA3 0.171 4.131 3.960 0.000 0.000 0.214 10 G C -0.145 174.785 174.900 0.049 0.000 1.136 10 G CA 0.571 45.695 45.100 0.040 0.000 0.789 10 G HN 0.541 nan 8.290 nan 0.000 0.536 11 D N -4.126 116.298 120.400 0.040 0.000 2.764 11 D HA 0.203 4.843 4.640 0.000 0.000 0.293 11 D C 0.221 176.515 176.300 -0.009 0.000 1.287 11 D CA -0.459 53.562 54.000 0.036 0.000 0.768 11 D CB 0.028 40.891 40.800 0.105 0.000 1.288 11 D HN -0.178 nan 8.370 nan 0.000 0.426 12 T N -0.775 113.762 114.554 -0.028 0.000 3.129 12 T HA 0.086 4.436 4.350 0.000 0.000 0.251 12 T C 1.140 175.763 174.700 -0.128 0.000 1.117 12 T CA 0.068 62.113 62.100 -0.093 0.000 1.034 12 T CB 0.087 68.900 68.868 -0.092 0.000 0.968 12 T HN 0.256 nan 8.240 nan 0.000 0.526 13 V N 2.160 122.035 119.914 -0.065 0.000 3.421 13 V HA 0.215 4.335 4.120 0.000 0.000 0.316 13 V C 0.003 176.029 176.094 -0.114 0.000 1.347 13 V CA 0.509 62.758 62.300 -0.086 0.000 1.183 13 V CB -0.437 31.387 31.823 0.002 0.000 1.092 13 V HN 0.388 nan 8.190 nan 0.000 0.433 14 T N 0.694 115.171 114.554 -0.128 0.000 2.812 14 T HA 0.496 4.846 4.350 0.000 0.000 0.282 14 T C -0.838 173.802 174.700 -0.100 0.000 0.990 14 T CA -0.190 61.883 62.100 -0.045 0.000 0.960 14 T CB 1.332 70.237 68.868 0.062 0.000 0.948 14 T HN 0.019 nan 8.240 nan 0.000 0.438 15 F N 2.683 122.648 119.950 0.024 0.000 2.385 15 F HA 0.482 5.009 4.527 0.000 0.000 0.336 15 F C 1.326 177.069 175.800 -0.095 0.000 1.100 15 F CA -0.645 57.322 58.000 -0.055 0.000 1.116 15 F CB 1.205 40.167 39.000 -0.063 0.000 1.166 15 F HN 0.573 nan 8.300 nan 0.000 0.511 16 S N 2.933 118.637 115.700 0.007 0.000 2.632 16 S HA 0.347 4.817 4.470 0.000 0.000 0.267 16 S C -2.103 172.309 174.600 -0.314 0.000 1.276 16 S CA -1.209 56.784 58.200 -0.345 0.000 0.998 16 S CB 1.223 64.303 63.200 -0.200 0.000 0.953 16 S HN 0.390 nan 8.310 nan 0.000 0.547 17 P HA 0.061 nan 4.420 nan 0.000 0.247 17 P C 0.653 177.927 177.300 -0.043 0.000 1.215 17 P CA 0.830 63.833 63.100 -0.160 0.000 0.752 17 P CB -0.591 31.090 31.700 -0.033 0.000 0.927 18 I N -4.980 115.599 120.570 0.016 0.000 4.471 18 I HA -0.333 3.837 4.170 0.000 0.000 0.057 18 I C 1.583 177.721 176.117 0.035 0.000 0.605 18 I CA 1.027 62.337 61.300 0.017 0.000 1.033 18 I CB -2.338 35.669 38.000 0.010 0.000 0.926 18 I HN 0.215 nan 8.210 nan 0.000 0.163 19 G N 2.455 111.201 108.800 -0.090 0.000 2.280 19 G HA2 -0.339 3.621 3.960 0.000 0.000 0.282 19 G HA3 -0.339 3.621 3.960 0.000 0.000 0.282 19 G C 0.277 175.211 174.900 0.057 0.000 1.000 19 G CA 1.408 46.437 45.100 -0.118 0.000 0.751 19 G HN 0.619 nan 8.290 nan 0.000 0.515 20 R N -1.139 119.330 120.500 -0.052 0.000 2.573 20 R HA 0.726 5.066 4.340 0.000 0.000 0.272 20 R C 0.129 176.232 176.300 -0.328 0.000 1.009 20 R CA -0.758 55.188 56.100 -0.258 0.000 1.059 20 R CB 0.976 30.908 30.300 -0.614 0.000 1.112 20 R HN 0.157 nan 8.270 nan 0.000 0.517 21 L N 2.893 123.868 121.223 -0.412 0.000 2.384 21 L HA 0.277 4.617 4.340 0.000 0.000 0.261 21 L C 0.097 176.710 176.870 -0.429 0.000 1.024 21 L CA -0.351 54.256 54.840 -0.389 0.000 0.899 21 L CB 0.727 42.602 42.059 -0.307 0.000 1.243 21 L HN 0.645 nan 8.230 nan 0.000 0.449 22 F N 0.216 119.993 119.950 -0.289 0.000 2.134 22 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 22 F C 2.489 177.823 175.800 -0.778 0.000 1.097 22 F CA 1.137 58.796 58.000 -0.569 0.000 1.264 22 F CB -0.139 38.478 39.000 -0.638 0.000 1.001 22 F HN 0.529 nan 8.300 nan 0.000 0.479 23 Q N 0.193 119.808 119.800 -0.308 0.000 2.135 23 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 23 Q C 2.570 178.500 176.000 -0.117 0.000 0.981 23 Q CA 1.318 57.008 55.803 -0.190 0.000 0.856 23 Q CB -0.783 27.905 28.738 -0.083 0.000 0.902 23 Q HN 0.313 nan 8.270 nan 0.000 0.425 24 V N 0.807 120.637 119.914 -0.140 0.000 2.453 24 V HA -0.203 3.917 4.120 0.000 0.000 0.247 24 V C 2.081 178.144 176.094 -0.052 0.000 1.048 24 V CA 1.597 63.844 62.300 -0.088 0.000 1.049 24 V CB -0.404 31.352 31.823 -0.112 0.000 0.672 24 V HN 0.359 nan 8.190 nan 0.000 0.457 25 E N -0.688 119.459 120.200 -0.089 0.000 2.072 25 E HA -0.200 4.150 4.350 0.000 0.000 0.191 25 E C 2.241 178.948 176.600 0.179 0.000 0.985 25 E CA 1.413 57.822 56.400 0.015 0.000 0.801 25 E CB -0.170 29.540 29.700 0.017 0.000 0.750 25 E HN 0.625 nan 8.360 nan 0.000 0.452 26 Y N 0.456 120.811 120.300 0.091 0.000 2.224 26 Y HA -0.112 4.438 4.550 -0.000 0.000 0.289 26 Y C 2.343 178.267 175.900 0.040 0.000 1.146 26 Y CA 0.580 58.721 58.100 0.067 0.000 1.182 26 Y CB -1.130 37.366 38.460 0.060 0.000 0.983 26 Y HN 0.033 nan 8.280 nan 0.000 0.524 27 A N 0.012 122.940 122.820 0.180 0.000 1.877 27 A HA -0.163 4.157 4.320 0.000 0.000 0.216 27 A C 2.210 179.846 177.584 0.086 0.000 1.186 27 A CA 1.509 53.609 52.037 0.105 0.000 0.620 27 A CB -1.090 17.946 19.000 0.060 0.000 0.822 27 A HN 0.314 nan 8.150 nan 0.000 0.443 28 L N -0.178 121.087 121.223 0.069 0.000 2.189 28 L HA -0.180 4.160 4.340 0.000 0.000 0.214 28 L C 2.328 179.238 176.870 0.067 0.000 1.097 28 L CA 2.231 57.099 54.840 0.047 0.000 0.764 28 L CB -0.769 41.308 42.059 0.030 0.000 0.900 28 L HN 0.568 nan 8.230 nan 0.000 0.436 29 E N -0.450 119.810 120.200 0.100 0.000 2.072 29 E HA -0.145 4.205 4.350 0.000 0.000 0.191 29 E C 2.259 178.897 176.600 0.063 0.000 0.985 29 E CA 1.206 57.658 56.400 0.087 0.000 0.801 29 E CB -0.206 29.556 29.700 0.104 0.000 0.750 29 E HN 0.377 nan 8.360 nan 0.000 0.452 30 A N 0.216 123.076 122.820 0.067 0.000 1.986 30 A HA -0.211 4.109 4.320 0.000 0.000 0.220 30 A C 2.121 179.736 177.584 0.053 0.000 1.171 30 A CA 1.735 53.805 52.037 0.055 0.000 0.640 30 A CB -0.700 18.337 19.000 0.061 0.000 0.811 30 A HN 0.331 nan 8.150 nan 0.000 0.451 31 I N -0.668 119.935 120.570 0.055 0.000 2.202 31 I HA -0.170 4.000 4.170 0.000 0.000 0.242 31 I C 2.225 178.370 176.117 0.046 0.000 1.091 31 I CA 1.663 62.994 61.300 0.052 0.000 1.368 31 I CB -0.275 37.752 38.000 0.045 0.000 1.058 31 I HN 0.088 nan 8.210 nan 0.000 0.410 32 K N 0.155 120.581 120.400 0.044 0.000 2.209 32 K HA -0.192 4.128 4.320 0.000 0.000 0.204 32 K C 2.044 178.666 176.600 0.036 0.000 1.048 32 K CA 0.967 57.278 56.287 0.040 0.000 0.940 32 K CB -0.201 32.324 32.500 0.042 0.000 0.729 32 K HN 0.368 nan 8.250 nan 0.000 0.451 33 Q N -0.264 119.557 119.800 0.035 0.000 2.425 33 Q HA 0.057 4.397 4.340 0.000 0.000 0.204 33 Q C 0.391 176.409 176.000 0.031 0.000 0.933 33 Q CA 0.048 55.868 55.803 0.029 0.000 0.939 33 Q CB 0.321 29.073 28.738 0.024 0.000 1.044 33 Q HN 0.256 nan 8.270 nan 0.000 0.513 34 G N 0.250 109.073 108.800 0.037 0.000 2.537 34 G HA2 0.206 4.166 3.960 0.000 0.000 0.273 34 G HA3 0.206 4.166 3.960 0.000 0.000 0.273 34 G C -0.819 174.106 174.900 0.041 0.000 1.189 34 G CA -0.435 44.689 45.100 0.040 0.000 0.881 34 G HN 0.179 nan 8.290 nan 0.000 0.535 35 S N -0.908 114.818 115.700 0.043 0.000 2.568 35 S HA 0.105 4.575 4.470 0.000 0.000 0.282 35 S C 0.609 175.238 174.600 0.048 0.000 1.338 35 S CA -0.543 57.685 58.200 0.047 0.000 1.045 35 S CB 0.877 64.110 63.200 0.055 0.000 0.873 35 S HN 0.773 nan 8.310 nan 0.000 0.516 36 V N 4.329 124.270 119.914 0.045 0.000 2.843 36 V HA 0.501 4.621 4.120 0.000 0.000 0.305 36 V C 0.406 176.528 176.094 0.047 0.000 1.065 36 V CA 0.742 63.069 62.300 0.045 0.000 1.116 36 V CB 1.314 33.160 31.823 0.039 0.000 0.968 36 V HN 1.034 nan 8.190 nan 0.000 0.487 37 T N 4.749 119.333 114.554 0.050 0.000 2.956 37 T HA 0.604 4.954 4.350 0.000 0.000 0.312 37 T C -1.309 173.425 174.700 0.056 0.000 1.151 37 T CA -0.391 61.739 62.100 0.052 0.000 1.024 37 T CB 1.407 70.310 68.868 0.058 0.000 1.140 37 T HN 0.603 nan 8.240 nan 0.000 0.473 38 V N 2.726 122.673 119.914 0.054 0.000 2.815 38 V HA 0.962 5.082 4.120 0.000 0.000 0.314 38 V C 0.649 176.783 176.094 0.067 0.000 1.064 38 V CA -0.520 61.818 62.300 0.064 0.000 0.952 38 V CB 2.055 33.918 31.823 0.066 0.000 1.020 38 V HN 1.123 nan 8.190 nan 0.000 0.439 39 G N 2.958 111.805 108.800 0.078 0.000 2.701 39 G HA2 0.784 4.744 3.960 0.000 0.000 0.300 39 G HA3 0.784 4.744 3.960 0.000 0.000 0.300 39 G C -1.462 173.493 174.900 0.092 0.000 1.410 39 G CA -0.507 44.643 45.100 0.083 0.000 1.014 39 G HN 1.041 nan 8.290 nan 0.000 0.509 40 L N -0.119 121.162 121.223 0.096 0.000 2.671 40 L HA 1.013 5.353 4.340 0.000 0.000 0.259 40 L C -1.034 175.904 176.870 0.114 0.000 1.021 40 L CA -1.519 53.385 54.840 0.107 0.000 0.871 40 L CB 2.502 44.620 42.059 0.099 0.000 1.472 40 L HN 0.872 nan 8.230 nan 0.000 0.410 41 R N 0.171 120.750 120.500 0.131 0.000 2.710 41 R HA 0.806 5.146 4.340 0.000 0.000 0.270 41 R C -1.110 175.274 176.300 0.140 0.000 1.021 41 R CA -0.087 56.096 56.100 0.137 0.000 0.889 41 R CB 1.715 32.095 30.300 0.134 0.000 1.243 41 R HN 0.950 nan 8.270 nan 0.000 0.464 42 S N 0.067 115.851 115.700 0.139 0.000 2.702 42 S HA 0.376 4.846 4.470 0.000 0.000 0.272 42 S C 0.073 174.751 174.600 0.130 0.000 1.068 42 S CA -0.886 57.387 58.200 0.122 0.000 0.964 42 S CB 0.646 63.915 63.200 0.116 0.000 1.307 42 S HN 0.702 nan 8.310 nan 0.000 0.567 43 N N 0.891 119.663 118.700 0.121 0.000 2.299 43 N HA 0.102 4.842 4.740 0.000 0.000 0.187 43 N C 1.070 176.676 175.510 0.160 0.000 1.099 43 N CA 1.187 54.302 53.050 0.109 0.000 0.867 43 N CB 0.360 38.897 38.487 0.084 0.000 0.974 43 N HN 0.852 nan 8.380 nan 0.000 0.477 44 T N -3.217 111.449 114.554 0.186 0.000 2.959 44 T HA 0.205 4.555 4.350 0.000 0.000 0.254 44 T C 0.238 174.875 174.700 -0.104 0.000 1.003 44 T CA 0.228 62.405 62.100 0.128 0.000 0.950 44 T CB 0.357 69.340 68.868 0.192 0.000 1.090 44 T HN 0.008 nan 8.240 nan 0.000 0.503 45 H N 0.298 119.413 119.070 0.075 0.000 2.985 45 H HA 0.817 5.373 4.556 0.000 0.000 0.360 45 H C -1.059 174.327 175.328 0.096 0.000 1.221 45 H CA -0.569 55.514 56.048 0.058 0.000 1.121 45 H CB 1.903 31.675 29.762 0.018 0.000 1.854 45 H HN 0.397 nan 8.280 nan 0.000 0.551 46 A N 1.293 124.245 122.820 0.220 0.000 2.393 46 A HA 0.714 5.034 4.320 0.000 0.000 0.306 46 A C -1.329 176.333 177.584 0.130 0.000 1.050 46 A CA -0.576 51.561 52.037 0.167 0.000 0.724 46 A CB 1.096 20.200 19.000 0.174 0.000 1.248 46 A HN 0.375 nan 8.150 nan 0.000 0.424 47 V N 2.518 122.491 119.914 0.098 0.000 2.823 47 V HA 0.597 4.717 4.120 0.000 0.000 0.312 47 V C -0.606 175.517 176.094 0.047 0.000 1.072 47 V CA -0.485 61.844 62.300 0.049 0.000 0.937 47 V CB 1.956 33.794 31.823 0.026 0.000 1.013 47 V HN 0.814 nan 8.190 nan 0.000 0.430 48 L N 3.385 124.617 121.223 0.014 0.000 2.386 48 L HA 0.795 5.135 4.340 0.000 0.000 0.271 48 L C -1.200 175.668 176.870 -0.004 0.000 0.993 48 L CA -0.785 54.073 54.840 0.030 0.000 0.819 48 L CB 2.259 44.354 42.059 0.060 0.000 1.294 48 L HN 0.359 nan 8.230 nan 0.000 0.414 49 V N 1.707 121.627 119.914 0.010 0.000 2.638 49 V HA 0.857 4.977 4.120 0.000 0.000 0.306 49 V C -0.421 175.682 176.094 0.015 0.000 1.052 49 V CA -0.508 61.788 62.300 -0.008 0.000 0.885 49 V CB 1.745 33.558 31.823 -0.017 0.000 0.999 49 V HN 0.850 nan 8.190 nan 0.000 0.424 50 A N 3.908 126.737 122.820 0.014 0.000 2.475 50 A HA 0.907 5.227 4.320 0.000 0.000 0.301 50 A C -1.461 176.142 177.584 0.031 0.000 1.059 50 A CA -0.655 51.401 52.037 0.031 0.000 0.710 50 A CB 1.783 20.809 19.000 0.043 0.000 1.288 50 A HN 0.929 nan 8.150 nan 0.000 0.408 51 L N 1.566 122.815 121.223 0.043 0.000 2.255 51 L HA 0.444 4.784 4.340 0.000 0.000 0.289 51 L C -0.142 176.780 176.870 0.086 0.000 1.046 51 L CA 0.016 54.888 54.840 0.053 0.000 0.816 51 L CB 0.461 42.550 42.059 0.050 0.000 1.197 51 L HN 0.607 nan 8.230 nan 0.000 0.427 52 K N 5.411 125.881 120.400 0.116 0.000 2.276 52 K HA 0.343 4.663 4.320 0.000 0.000 0.283 52 K C -0.324 176.466 176.600 0.317 0.000 1.044 52 K CA -0.471 55.934 56.287 0.196 0.000 0.944 52 K CB 1.204 33.834 32.500 0.217 0.000 1.012 52 K HN 0.559 nan 8.250 nan 0.000 0.472 53 R N 2.507 123.114 120.500 0.178 0.000 2.486 53 R HA 0.162 4.502 4.340 0.000 0.000 0.286 53 R C -0.470 175.745 176.300 -0.142 0.000 0.999 53 R CA -0.592 55.548 56.100 0.067 0.000 0.993 53 R CB 0.720 31.037 30.300 0.028 0.000 1.084 53 R HN 0.795 nan 8.270 nan 0.000 0.487 54 N N 2.059 120.523 118.700 -0.393 0.000 2.381 54 N HA 0.298 5.038 4.740 0.000 0.000 0.294 54 N C -0.455 174.882 175.510 -0.289 0.000 1.216 54 N CA -0.570 52.127 53.050 -0.589 0.000 0.803 54 N CB 1.748 39.432 38.487 -1.337 0.000 1.372 54 N HN 0.503 nan 8.380 nan 0.000 0.500 55 A N 0.621 123.311 122.820 -0.215 0.000 1.843 55 A HA 0.147 4.467 4.320 0.000 0.000 0.213 55 A C 0.081 177.601 177.584 -0.106 0.000 1.239 55 A CA 1.235 53.199 52.037 -0.122 0.000 0.606 55 A CB -0.664 18.285 19.000 -0.084 0.000 0.903 55 A HN 0.766 nan 8.150 nan 0.000 0.455 56 D N -2.526 117.811 120.400 -0.104 0.000 2.616 56 D HA 0.520 5.160 4.640 0.000 0.000 0.260 56 D C 0.014 176.266 176.300 -0.080 0.000 1.158 56 D CA -0.399 53.560 54.000 -0.069 0.000 1.085 56 D CB 0.701 41.476 40.800 -0.043 0.000 1.222 56 D HN 0.056 nan 8.370 nan 0.000 0.626 57 E N -0.516 119.664 120.200 -0.034 0.000 2.463 57 E HA 0.208 4.558 4.350 0.000 0.000 0.193 57 E C 0.433 177.039 176.600 0.010 0.000 1.041 57 E CA 0.193 56.592 56.400 -0.003 0.000 0.879 57 E CB 0.240 29.952 29.700 0.021 0.000 0.997 57 E HN 0.177 nan 8.360 nan 0.000 0.478 58 L N -0.668 120.550 121.223 -0.009 0.000 2.638 58 L HA 0.223 4.563 4.340 0.000 0.000 0.232 58 L C 0.921 177.788 176.870 -0.005 0.000 1.099 58 L CA 0.110 54.950 54.840 0.001 0.000 0.883 58 L CB 0.172 42.230 42.059 -0.002 0.000 1.136 58 L HN -0.025 nan 8.230 nan 0.000 0.492 59 S N -1.410 114.269 115.700 -0.035 0.000 2.738 59 S HA 0.643 5.113 4.470 0.000 0.000 0.284 59 S C 0.448 175.021 174.600 -0.044 0.000 1.146 59 S CA -0.113 58.059 58.200 -0.047 0.000 0.997 59 S CB 1.413 64.563 63.200 -0.083 0.000 1.081 59 S HN 0.205 nan 8.310 nan 0.000 0.553 64 Q N 4.518 124.373 119.800 0.091 0.000 2.300 64 Q HA 0.182 4.522 4.340 0.000 0.000 0.280 64 Q C -0.079 175.975 176.000 0.090 0.000 1.033 64 Q CA -0.444 55.401 55.803 0.071 0.000 0.903 64 Q CB 0.688 29.448 28.738 0.037 0.000 1.195 64 Q HN 0.599 nan 8.270 nan 0.000 0.386 65 K N 3.446 123.891 120.400 0.075 0.000 2.489 65 K HA -0.003 4.317 4.320 0.000 0.000 0.278 65 K C -0.234 176.405 176.600 0.064 0.000 1.000 65 K CA 0.002 56.331 56.287 0.070 0.000 1.012 65 K CB 0.791 33.326 32.500 0.058 0.000 0.903 65 K HN 0.485 nan 8.250 nan 0.000 0.485 66 K N 2.391 122.831 120.400 0.066 0.000 2.380 66 K HA 0.246 4.566 4.320 0.000 0.000 0.198 66 K C 0.228 176.868 176.600 0.067 0.000 1.070 66 K CA 0.095 56.420 56.287 0.064 0.000 1.040 66 K CB 0.439 32.979 32.500 0.065 0.000 0.903 66 K HN 0.627 nan 8.250 nan 0.000 0.549 67 I N 1.960 122.574 120.570 0.073 0.000 2.474 67 I HA 0.398 4.568 4.170 0.000 0.000 0.294 67 I C -0.423 175.758 176.117 0.108 0.000 1.005 67 I CA -0.883 60.479 61.300 0.104 0.000 1.113 67 I CB 1.733 39.802 38.000 0.114 0.000 1.289 67 I HN -0.213 nan 8.210 nan 0.000 0.436 68 I N 5.316 125.947 120.570 0.102 0.000 2.533 68 I HA 0.330 4.500 4.170 0.000 0.000 0.290 68 I C -0.312 175.765 176.117 -0.067 0.000 1.056 68 I CA -0.814 60.507 61.300 0.034 0.000 1.057 68 I CB 2.166 40.155 38.000 -0.019 0.000 1.240 68 I HN 0.518 nan 8.210 nan 0.000 0.423 69 K N 4.344 124.702 120.400 -0.069 0.000 2.276 69 K HA 0.329 4.649 4.320 0.000 0.000 0.283 69 K C -0.027 176.373 176.600 -0.334 0.000 1.044 69 K CA -0.369 55.710 56.287 -0.346 0.000 0.944 69 K CB 1.298 33.792 32.500 -0.011 0.000 1.012 69 K HN 0.815 nan 8.250 nan 0.000 0.472 70 C N 2.734 121.743 119.300 -0.486 0.000 2.820 70 C HA 0.292 4.752 4.460 0.000 0.000 0.323 70 C C 0.200 175.043 174.990 -0.245 0.000 1.279 70 C CA -0.158 58.671 59.018 -0.315 0.000 1.790 70 C CB -0.316 27.225 27.740 -0.332 0.000 2.328 70 C HN 0.913 nan 8.230 nan 0.000 0.579 71 D N -1.349 118.883 120.400 -0.281 0.000 2.764 71 D HA 0.089 4.729 4.640 0.000 0.000 0.293 71 D C 0.074 176.332 176.300 -0.070 0.000 1.287 71 D CA -0.296 53.627 54.000 -0.129 0.000 0.768 71 D CB 0.640 41.382 40.800 -0.097 0.000 1.288 71 D HN -0.223 nan 8.370 nan 0.000 0.426 72 E N -0.431 119.821 120.200 0.086 0.000 2.209 72 E HA -0.178 4.172 4.350 0.000 0.000 0.196 72 E C 1.059 177.783 176.600 0.206 0.000 0.993 72 E CA 1.404 57.888 56.400 0.141 0.000 0.819 72 E CB -0.372 29.411 29.700 0.138 0.000 0.745 72 E HN 0.610 nan 8.360 nan 0.000 0.477 73 H N -2.889 116.216 119.070 0.058 0.000 2.672 73 H HA 0.518 5.074 4.556 0.000 0.000 0.277 73 H C 0.603 175.980 175.328 0.081 0.000 1.074 73 H CA -0.346 55.766 56.048 0.107 0.000 1.173 73 H CB 0.460 30.283 29.762 0.102 0.000 1.558 73 H HN -0.103 nan 8.280 nan 0.000 0.539 74 M N 0.819 120.141 119.600 -0.462 0.000 2.520 74 M HA 0.573 5.053 4.480 0.000 0.000 0.283 74 M C -1.497 174.287 176.300 -0.861 0.000 1.237 74 M CA -0.477 54.508 55.300 -0.525 0.000 0.885 74 M CB 2.585 34.794 32.600 -0.652 0.000 1.727 74 M HN 0.460 nan 8.290 nan 0.000 0.468 75 G N 2.594 110.891 108.800 -0.837 0.000 2.506 75 G HA2 0.674 4.634 3.960 0.000 0.000 0.292 75 G HA3 0.674 4.634 3.960 0.000 0.000 0.292 75 G C -2.294 172.418 174.900 -0.313 0.000 1.425 75 G CA -0.758 43.629 45.100 -1.188 0.000 0.788 75 G HN 1.030 nan 8.290 nan 0.000 0.490 76 L N -1.935 119.214 121.223 -0.123 0.000 2.600 76 L HA 0.974 5.314 4.340 0.000 0.000 0.257 76 L C -0.618 176.307 176.870 0.090 0.000 1.048 76 L CA -0.918 53.936 54.840 0.022 0.000 0.869 76 L CB 1.767 43.794 42.059 -0.053 0.000 1.482 76 L HN 1.017 nan 8.230 nan 0.000 0.408 77 S N 1.095 116.846 115.700 0.085 0.000 2.566 77 S HA 0.847 5.317 4.470 0.000 0.000 0.298 77 S C -0.683 173.958 174.600 0.069 0.000 1.083 77 S CA -0.723 57.527 58.200 0.083 0.000 0.978 77 S CB 1.946 65.197 63.200 0.085 0.000 1.073 77 S HN 0.911 nan 8.310 nan 0.000 0.491 78 L N -0.848 120.414 121.223 0.066 0.000 2.301 78 L HA 1.085 5.425 4.340 0.000 0.000 0.264 78 L C -0.607 176.306 176.870 0.072 0.000 1.016 78 L CA -1.188 53.694 54.840 0.070 0.000 0.821 78 L CB 1.586 43.681 42.059 0.059 0.000 1.346 78 L HN 1.006 nan 8.230 nan 0.000 0.429 79 A N 0.561 123.428 122.820 0.079 0.000 2.442 79 A HA 0.905 5.225 4.320 0.000 0.000 0.284 79 A C 0.008 177.637 177.584 0.074 0.000 1.058 79 A CA 0.263 52.342 52.037 0.070 0.000 0.738 79 A CB 0.514 19.554 19.000 0.067 0.000 1.242 79 A HN 1.973 nan 8.150 nan 0.000 0.421 80 G N 0.474 109.314 108.800 0.066 0.000 2.255 80 G HA2 0.146 4.106 3.960 0.000 0.000 0.216 80 G HA3 0.146 4.106 3.960 0.000 0.000 0.216 80 G C -0.734 174.205 174.900 0.065 0.000 1.307 80 G CA -0.563 44.578 45.100 0.067 0.000 1.162 80 G HN 1.182 nan 8.290 nan 0.000 0.494 81 L N 1.803 123.070 121.223 0.074 0.000 2.638 81 L HA 0.358 4.698 4.340 0.000 0.000 0.273 81 L C 2.192 179.103 176.870 0.069 0.000 1.147 81 L CA 0.307 55.187 54.840 0.067 0.000 0.941 81 L CB 0.529 42.634 42.059 0.076 0.000 1.251 81 L HN 0.955 nan 8.230 nan 0.000 0.479 82 A N 6.371 129.222 122.820 0.053 0.000 1.892 82 A HA -0.121 4.199 4.320 0.000 0.000 0.218 82 A C -0.154 177.459 177.584 0.050 0.000 1.188 82 A CA 1.535 53.600 52.037 0.048 0.000 0.631 82 A CB -1.334 17.689 19.000 0.038 0.000 0.822 82 A HN 0.634 nan 8.150 nan 0.000 0.447 83 P HA -0.142 nan 4.420 nan 0.000 0.215 83 P C 0.476 177.821 177.300 0.075 0.000 1.157 83 P CA 1.566 64.697 63.100 0.052 0.000 0.874 83 P CB -0.155 31.572 31.700 0.045 0.000 0.790 84 D N -1.025 119.440 120.400 0.108 0.000 2.218 84 D HA -0.112 4.528 4.640 0.000 0.000 0.204 84 D C 1.930 178.287 176.300 0.097 0.000 0.976 84 D CA 1.382 55.490 54.000 0.179 0.000 0.853 84 D CB -0.713 40.248 40.800 0.269 0.000 0.939 84 D HN 0.101 nan 8.370 nan 0.000 0.481 85 A N 0.450 123.306 122.820 0.060 0.000 1.929 85 A HA -0.121 4.199 4.320 0.000 0.000 0.216 85 A C 2.152 179.730 177.584 -0.011 0.000 1.176 85 A CA 1.208 53.251 52.037 0.010 0.000 0.628 85 A CB -0.369 18.647 19.000 0.027 0.000 0.816 85 A HN 0.130 nan 8.150 nan 0.000 0.444 86 R N -0.296 120.213 120.500 0.015 0.000 2.075 86 R HA -0.077 4.263 4.340 0.000 0.000 0.232 86 R C 1.820 178.126 176.300 0.009 0.000 1.126 86 R CA 1.701 57.807 56.100 0.010 0.000 0.963 86 R CB -0.362 29.952 30.300 0.022 0.000 0.858 86 R HN 0.271 nan 8.270 nan 0.000 0.435 87 V N 1.345 121.276 119.914 0.028 0.000 2.307 87 V HA -0.241 3.879 4.120 0.000 0.000 0.245 87 V C 2.369 178.456 176.094 -0.012 0.000 1.045 87 V CA 1.714 64.039 62.300 0.041 0.000 1.024 87 V CB -0.372 31.521 31.823 0.118 0.000 0.651 87 V HN 0.345 nan 8.190 nan 0.000 0.449 88 L N 0.695 121.852 121.223 -0.109 0.000 2.093 88 L HA -0.130 4.210 4.340 0.000 0.000 0.208 88 L C 2.699 179.500 176.870 -0.115 0.000 1.085 88 L CA 1.799 56.508 54.840 -0.219 0.000 0.755 88 L CB -0.707 41.095 42.059 -0.427 0.000 0.904 88 L HN 0.559 nan 8.230 nan 0.000 0.435 89 S N -1.115 114.526 115.700 -0.099 0.000 2.406 89 S HA -0.161 4.309 4.470 0.000 0.000 0.228 89 S C 1.775 176.335 174.600 -0.067 0.000 1.020 89 S CA 0.904 59.045 58.200 -0.098 0.000 0.965 89 S CB -0.482 62.664 63.200 -0.089 0.000 0.798 89 S HN 0.413 nan 8.310 nan 0.000 0.488 90 N N 0.379 119.063 118.700 -0.026 0.000 2.244 90 N HA -0.106 4.634 4.740 0.000 0.000 0.183 90 N C 1.554 177.065 175.510 0.003 0.000 1.016 90 N CA 1.314 54.357 53.050 -0.011 0.000 0.866 90 N CB -0.256 38.238 38.487 0.012 0.000 0.980 90 N HN 0.668 nan 8.380 nan 0.000 0.430 91 Y N 0.876 121.119 120.300 -0.095 0.000 2.314 91 Y HA -0.081 4.469 4.550 0.000 0.000 0.293 91 Y C 2.120 177.956 175.900 -0.106 0.000 1.129 91 Y CA 0.655 58.698 58.100 -0.095 0.000 1.201 91 Y CB -0.206 38.184 38.460 -0.116 0.000 0.999 91 Y HN -0.036 nan 8.280 nan 0.000 0.541 92 L N 0.940 122.086 121.223 -0.128 0.000 2.156 92 L HA -0.057 4.283 4.340 0.000 0.000 0.208 92 L C 2.220 178.958 176.870 -0.221 0.000 1.095 92 L CA 1.498 56.210 54.840 -0.213 0.000 0.770 92 L CB -0.729 41.236 42.059 -0.156 0.000 0.914 92 L HN 0.130 nan 8.230 nan 0.000 0.439 93 R N -1.027 119.373 120.500 -0.167 0.000 2.075 93 R HA -0.147 4.193 4.340 0.000 0.000 0.232 93 R C 2.217 178.443 176.300 -0.122 0.000 1.126 93 R CA 1.699 57.721 56.100 -0.130 0.000 0.963 93 R CB -0.309 29.935 30.300 -0.093 0.000 0.858 93 R HN 0.519 nan 8.270 nan 0.000 0.435 94 Q N -0.015 119.690 119.800 -0.159 0.000 2.084 94 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 94 Q C 2.166 178.075 176.000 -0.152 0.000 0.978 94 Q CA 1.084 56.803 55.803 -0.140 0.000 0.844 94 Q CB 0.056 28.697 28.738 -0.160 0.000 0.898 94 Q HN 0.266 nan 8.270 nan 0.000 0.426 95 Q N -0.168 119.447 119.800 -0.309 0.000 2.119 95 Q HA -0.130 4.210 4.340 0.000 0.000 0.201 95 Q C 2.212 178.187 176.000 -0.041 0.000 0.972 95 Q CA 0.984 56.650 55.803 -0.227 0.000 0.847 95 Q CB -0.558 27.949 28.738 -0.384 0.000 0.903 95 Q HN 0.434 nan 8.270 nan 0.000 0.433 96 C N 0.877 120.141 119.300 -0.060 0.000 2.446 96 C HA -0.080 4.380 4.460 0.000 0.000 0.277 96 C C 2.561 177.582 174.990 0.053 0.000 1.275 96 C CA 0.542 59.570 59.018 0.017 0.000 1.727 96 C CB -1.219 26.516 27.740 -0.008 0.000 2.010 96 C HN 0.614 nan 8.230 nan 0.000 0.486 97 N N -0.822 117.895 118.700 0.029 0.000 2.084 97 N HA -0.214 4.526 4.740 0.000 0.000 0.190 97 N C 1.799 177.352 175.510 0.072 0.000 1.030 97 N CA 1.542 54.615 53.050 0.038 0.000 0.849 97 N CB -0.279 38.220 38.487 0.021 0.000 1.012 97 N HN 0.666 nan 8.380 nan 0.000 0.423 98 Y N 1.306 121.594 120.300 -0.020 0.000 2.181 98 Y HA -0.174 4.376 4.550 0.000 0.000 0.288 98 Y C 2.860 178.807 175.900 0.079 0.000 1.146 98 Y CA 1.736 59.842 58.100 0.009 0.000 1.164 98 Y CB -0.634 37.825 38.460 -0.001 0.000 0.982 98 Y HN -0.013 nan 8.280 nan 0.000 0.515 99 S N -0.957 114.867 115.700 0.207 0.000 2.370 99 S HA -0.200 4.270 4.470 0.000 0.000 0.226 99 S C 2.174 176.835 174.600 0.102 0.000 1.033 99 S CA 1.724 60.041 58.200 0.195 0.000 1.011 99 S CB -0.554 62.727 63.200 0.136 0.000 0.852 99 S HN 0.604 nan 8.310 nan 0.000 0.457 100 S N 1.626 117.347 115.700 0.035 0.000 2.338 100 S HA 0.060 4.530 4.470 0.000 0.000 0.218 100 S C 1.851 176.417 174.600 -0.056 0.000 1.032 100 S CA 1.340 59.539 58.200 -0.001 0.000 0.999 100 S CB -0.657 62.542 63.200 -0.000 0.000 0.905 100 S HN 0.449 nan 8.310 nan 0.000 0.439 101 L N 1.174 122.339 121.223 -0.097 0.000 2.013 101 L HA -0.129 4.211 4.340 0.000 0.000 0.212 101 L C 2.371 179.087 176.870 -0.257 0.000 1.073 101 L CA 1.118 55.868 54.840 -0.150 0.000 0.753 101 L CB -0.702 41.274 42.059 -0.138 0.000 0.890 101 L HN 0.198 nan 8.230 nan 0.000 0.432 102 V N -1.659 117.992 119.914 -0.439 0.000 2.535 102 V HA -0.156 3.964 4.120 0.000 0.000 0.246 102 V C 1.558 177.228 176.094 -0.706 0.000 1.045 102 V CA 1.560 63.451 62.300 -0.682 0.000 1.058 102 V CB -0.252 30.874 31.823 -1.162 0.000 0.689 102 V HN 0.282 nan 8.190 nan 0.000 0.461 103 F N -0.923 118.910 119.950 -0.195 0.000 2.682 103 F HA 0.354 4.881 4.527 0.000 0.000 0.308 103 F C 1.121 176.869 175.800 -0.086 0.000 1.093 103 F CA 0.014 57.945 58.000 -0.114 0.000 1.244 103 F CB -0.406 38.543 39.000 -0.085 0.000 1.052 103 F HN 0.136 nan 8.300 nan 0.000 0.573 104 N N 1.815 120.543 118.700 0.048 0.000 2.725 104 N HA -0.256 4.484 4.740 0.000 0.000 0.251 104 N C -0.063 175.468 175.510 0.034 0.000 1.031 104 N CA 0.075 53.135 53.050 0.017 0.000 0.720 104 N CB -0.331 38.156 38.487 0.000 0.000 0.930 104 N HN 0.373 nan 8.380 nan 0.000 0.543 105 R N 1.087 121.616 120.500 0.049 0.000 2.574 105 R HA 0.289 4.629 4.340 0.000 0.000 0.288 105 R C -1.033 175.249 176.300 -0.030 0.000 1.004 105 R CA -0.742 55.363 56.100 0.008 0.000 0.895 105 R CB 1.013 31.326 30.300 0.021 0.000 1.191 105 R HN 0.062 nan 8.270 nan 0.000 0.444 106 K N 3.431 123.767 120.400 -0.107 0.000 2.322 106 K HA 0.112 4.432 4.320 0.000 0.000 0.283 106 K C -0.253 176.288 176.600 -0.098 0.000 1.042 106 K CA -0.561 55.597 56.287 -0.214 0.000 0.958 106 K CB 0.802 32.975 32.500 -0.544 0.000 0.984 106 K HN 0.310 nan 8.250 nan 0.000 0.473 107 L N 3.337 124.593 121.223 0.054 0.000 2.534 107 L HA 0.028 4.368 4.340 0.000 0.000 0.271 107 L C -0.170 176.774 176.870 0.123 0.000 1.178 107 L CA 0.584 55.474 54.840 0.084 0.000 0.907 107 L CB 0.041 42.153 42.059 0.088 0.000 1.164 107 L HN 0.740 nan 8.230 nan 0.000 0.482 108 A N 4.794 127.619 122.820 0.008 0.000 2.462 108 A HA 0.292 4.612 4.320 0.000 0.000 0.243 108 A C 1.315 178.845 177.584 -0.089 0.000 1.076 108 A CA -0.029 51.983 52.037 -0.042 0.000 0.773 108 A CB 0.361 19.305 19.000 -0.094 0.000 1.010 108 A HN 0.789 nan 8.150 nan 0.000 0.493 109 V N 2.060 121.879 119.914 -0.157 0.000 2.332 109 V HA -0.271 3.849 4.120 0.000 0.000 0.248 109 V C 2.442 178.378 176.094 -0.263 0.000 1.055 109 V CA 2.569 64.746 62.300 -0.205 0.000 1.038 109 V CB -1.023 30.656 31.823 -0.241 0.000 0.651 109 V HN 1.109 nan 8.190 nan 0.000 0.450 110 E N 0.232 120.223 120.200 -0.347 0.000 2.153 110 E HA -0.282 4.068 4.350 0.000 0.000 0.194 110 E C 2.314 178.677 176.600 -0.394 0.000 0.988 110 E CA 1.489 57.667 56.400 -0.369 0.000 0.811 110 E CB -0.073 29.446 29.700 -0.302 0.000 0.746 110 E HN 0.524 nan 8.360 nan 0.000 0.466 111 R N -0.008 120.386 120.500 -0.177 0.000 2.075 111 R HA 0.015 4.355 4.340 0.000 0.000 0.226 111 R C 2.199 178.470 176.300 -0.048 0.000 1.114 111 R CA 1.312 57.394 56.100 -0.030 0.000 0.972 111 R CB -0.392 29.909 30.300 0.001 0.000 0.869 111 R HN 0.203 nan 8.270 nan 0.000 0.437 112 A N 0.079 122.846 122.820 -0.089 0.000 1.948 112 A HA -0.111 4.209 4.320 0.000 0.000 0.220 112 A C 2.317 179.854 177.584 -0.079 0.000 1.177 112 A CA 1.844 53.832 52.037 -0.081 0.000 0.636 112 A CB -1.409 17.523 19.000 -0.115 0.000 0.815 112 A HN 0.578 nan 8.150 nan 0.000 0.449 113 G N -1.428 107.285 108.800 -0.145 0.000 2.418 113 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 113 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 113 G C 1.480 176.354 174.900 -0.043 0.000 1.158 113 G CA 1.077 46.100 45.100 -0.128 0.000 0.771 113 G HN 0.654 nan 8.290 nan 0.000 0.545 114 H N 0.438 119.512 119.070 0.006 0.000 2.353 114 H HA 0.062 4.618 4.556 -0.000 0.000 0.300 114 H C 2.746 178.095 175.328 0.035 0.000 1.090 114 H CA 0.891 56.950 56.048 0.018 0.000 1.327 114 H CB -0.430 29.332 29.762 -0.000 0.000 1.383 114 H HN 0.262 nan 8.280 nan 0.000 0.508 115 L N 0.101 121.422 121.223 0.163 0.000 2.046 115 L HA -0.166 4.174 4.340 0.000 0.000 0.208 115 L C 2.702 179.654 176.870 0.137 0.000 1.077 115 L CA 0.767 55.703 54.840 0.160 0.000 0.747 115 L CB -0.480 41.679 42.059 0.166 0.000 0.896 115 L HN 0.161 nan 8.230 nan 0.000 0.432 116 L N -0.763 120.504 121.223 0.072 0.000 2.017 116 L HA -0.306 4.034 4.340 0.000 0.000 0.208 116 L C 2.970 179.888 176.870 0.081 0.000 1.073 116 L CA 1.430 56.233 54.840 -0.062 0.000 0.745 116 L CB -0.598 41.310 42.059 -0.252 0.000 0.894 116 L HN 0.536 nan 8.230 nan 0.000 0.432 117 C N 0.603 120.008 119.300 0.176 0.000 2.413 117 C HA -0.217 4.243 4.460 0.000 0.000 0.276 117 C C 2.426 177.497 174.990 0.134 0.000 1.236 117 C CA 1.451 60.594 59.018 0.209 0.000 1.735 117 C CB -0.782 27.061 27.740 0.171 0.000 2.031 117 C HN 0.543 nan 8.230 nan 0.000 0.474 118 D N 0.168 120.624 120.400 0.094 0.000 2.178 118 D HA -0.120 4.520 4.640 0.000 0.000 0.201 118 D C 2.214 178.529 176.300 0.025 0.000 0.980 118 D CA 1.090 55.123 54.000 0.056 0.000 0.842 118 D CB -0.499 40.330 40.800 0.048 0.000 0.948 118 D HN 0.662 nan 8.370 nan 0.000 0.472 119 K N 0.590 120.973 120.400 -0.028 0.000 2.031 119 K HA -0.033 4.287 4.320 0.000 0.000 0.205 119 K C 2.051 178.687 176.600 0.060 0.000 1.049 119 K CA 1.008 57.226 56.287 -0.114 0.000 0.939 119 K CB 0.033 32.271 32.500 -0.436 0.000 0.717 119 K HN -0.000 nan 8.250 nan 0.000 0.438 120 A N 1.313 124.213 122.820 0.133 0.000 1.902 120 A HA -0.218 4.102 4.320 0.000 0.000 0.217 120 A C 2.123 179.820 177.584 0.188 0.000 1.181 120 A CA 1.408 53.629 52.037 0.307 0.000 0.623 120 A CB -0.649 18.581 19.000 0.382 0.000 0.818 120 A HN 0.396 nan 8.150 nan 0.000 0.443 121 Q N 0.357 120.223 119.800 0.110 0.000 2.096 121 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 121 Q C 1.825 177.846 176.000 0.035 0.000 0.982 121 Q CA 2.139 57.975 55.803 0.056 0.000 0.850 121 Q CB -0.279 28.485 28.738 0.044 0.000 0.901 121 Q HN 0.733 nan 8.270 nan 0.000 0.422 122 K N 0.223 120.646 120.400 0.038 0.000 2.281 122 K HA -0.090 4.230 4.320 0.000 0.000 0.203 122 K C 1.126 177.725 176.600 -0.002 0.000 1.046 122 K CA 0.984 57.280 56.287 0.015 0.000 0.938 122 K CB -0.004 32.502 32.500 0.010 0.000 0.737 122 K HN 0.210 nan 8.250 nan 0.000 0.458 123 N N 0.563 119.265 118.700 0.005 0.000 2.295 123 N HA -0.013 4.727 4.740 0.000 0.000 0.221 123 N C 0.435 175.909 175.510 -0.061 0.000 1.129 123 N CA 0.650 53.667 53.050 -0.055 0.000 0.836 123 N CB 1.058 39.465 38.487 -0.133 0.000 1.040 123 N HN 0.263 nan 8.380 nan 0.000 0.494 124 T N -4.315 110.212 114.554 -0.044 0.000 3.144 124 T HA 0.171 4.521 4.350 0.000 0.000 0.290 124 T C 0.949 175.596 174.700 -0.089 0.000 0.966 124 T CA -0.235 61.822 62.100 -0.072 0.000 0.907 124 T CB 0.489 69.317 68.868 -0.067 0.000 1.152 124 T HN -0.003 nan 8.240 nan 0.000 0.532 125 Q N 0.339 120.105 119.800 -0.057 0.000 2.126 125 Q HA 0.400 4.740 4.340 0.000 0.000 0.233 125 Q C -0.575 175.413 176.000 -0.021 0.000 0.788 125 Q CA -0.094 55.678 55.803 -0.052 0.000 0.968 125 Q CB 1.134 29.855 28.738 -0.027 0.000 1.163 125 Q HN 0.400 nan 8.270 nan 0.000 0.471 126 S N 0.129 115.825 115.700 -0.007 0.000 2.532 126 S HA 0.321 4.791 4.470 0.000 0.000 0.301 126 S C -1.174 173.469 174.600 0.072 0.000 1.083 126 S CA -0.598 57.620 58.200 0.030 0.000 1.025 126 S CB 1.005 64.214 63.200 0.015 0.000 1.056 126 S HN 0.261 nan 8.310 nan 0.000 0.494 127 Y N 1.893 122.166 120.300 -0.044 0.000 2.578 127 Y HA 0.392 4.942 4.550 -0.000 0.000 0.339 127 Y C 1.419 177.293 175.900 -0.043 0.000 1.231 127 Y CA 1.329 59.403 58.100 -0.043 0.000 1.461 127 Y CB -0.028 38.413 38.460 -0.033 0.000 1.323 127 Y HN 0.963 nan 8.280 nan 0.000 0.590 128 G N 2.424 110.888 108.800 -0.559 0.000 2.347 128 G HA2 -0.258 3.702 3.960 0.000 0.000 0.247 128 G HA3 -0.258 3.702 3.960 0.000 0.000 0.247 128 G C 0.574 175.321 174.900 -0.255 0.000 1.037 128 G CA 0.212 45.003 45.100 -0.516 0.000 0.622 128 G HN 1.303 nan 8.290 nan 0.000 0.521 129 G N 0.147 108.847 108.800 -0.167 0.000 2.476 129 G HA2 0.678 4.638 3.960 0.000 0.000 0.286 129 G HA3 0.678 4.638 3.960 0.000 0.000 0.286 129 G C 0.080 174.893 174.900 -0.144 0.000 1.177 129 G CA 0.157 45.168 45.100 -0.148 0.000 0.870 129 G HN 1.107 nan 8.290 nan 0.000 0.528 130 R N 0.963 121.358 120.500 -0.174 0.000 2.803 130 R HA 0.650 4.990 4.340 0.000 0.000 0.276 130 R C -2.955 173.217 176.300 -0.215 0.000 0.978 130 R CA -1.668 54.339 56.100 -0.155 0.000 0.939 130 R CB 1.584 31.807 30.300 -0.130 0.000 1.179 130 R HN 0.236 nan 8.270 nan 0.000 0.472 131 P HA 0.057 nan 4.420 nan 0.000 0.272 131 P C -1.160 176.048 177.300 -0.153 0.000 1.240 131 P CA -0.268 62.760 63.100 -0.121 0.000 0.791 131 P CB 0.243 31.922 31.700 -0.036 0.000 0.978 132 Y N -0.598 119.724 120.300 0.035 0.000 2.346 132 Y HA 0.399 4.949 4.550 -0.000 0.000 0.330 132 Y C 1.752 177.687 175.900 0.059 0.000 1.178 132 Y CA 0.379 58.517 58.100 0.063 0.000 1.331 132 Y CB 0.340 38.879 38.460 0.132 0.000 1.253 132 Y HN 0.385 nan 8.280 nan 0.000 0.529 133 G N 2.108 111.027 108.800 0.198 0.000 4.420 133 G HA2 0.431 4.391 3.960 0.000 0.000 0.299 133 G HA3 0.431 4.391 3.960 0.000 0.000 0.299 133 G C -1.350 173.635 174.900 0.142 0.000 1.343 133 G CA -0.126 45.054 45.100 0.134 0.000 1.272 133 G HN 0.480 nan 8.290 nan 0.000 0.610 134 V N -0.265 119.759 119.914 0.183 0.000 3.048 134 V HA 0.850 4.970 4.120 0.000 0.000 0.303 134 V C -0.049 176.165 176.094 0.199 0.000 1.214 134 V CA -0.254 62.147 62.300 0.167 0.000 0.984 134 V CB 2.186 34.108 31.823 0.165 0.000 1.054 134 V HN 0.460 nan 8.190 nan 0.000 0.430 135 G N 4.583 113.476 108.800 0.154 0.000 2.410 135 G HA2 0.750 4.710 3.960 0.000 0.000 0.330 135 G HA3 0.750 4.710 3.960 0.000 0.000 0.330 135 G C -1.489 173.546 174.900 0.223 0.000 1.142 135 G CA -0.659 44.539 45.100 0.163 0.000 0.902 135 G HN 0.801 nan 8.290 nan 0.000 0.491 136 L N 0.764 122.174 121.223 0.311 0.000 2.422 136 L HA 0.497 4.837 4.340 0.000 0.000 0.264 136 L C -0.648 176.318 176.870 0.161 0.000 0.984 136 L CA -0.725 54.236 54.840 0.202 0.000 0.819 136 L CB 2.461 44.594 42.059 0.125 0.000 1.330 136 L HN 0.210 nan 8.230 nan 0.000 0.410 137 L N 4.271 125.554 121.223 0.101 0.000 2.305 137 L HA 0.601 4.941 4.340 0.000 0.000 0.284 137 L C -0.804 176.107 176.870 0.068 0.000 1.013 137 L CA -0.448 54.445 54.840 0.089 0.000 0.819 137 L CB 1.929 44.039 42.059 0.086 0.000 1.227 137 L HN 0.481 nan 8.230 nan 0.000 0.417 138 I N 5.002 125.605 120.570 0.054 0.000 2.406 138 I HA 0.462 4.632 4.170 0.000 0.000 0.290 138 I C -0.115 176.037 176.117 0.059 0.000 0.999 138 I CA -0.545 60.769 61.300 0.024 0.000 1.124 138 I CB 1.864 39.844 38.000 -0.034 0.000 1.289 138 I HN 0.484 nan 8.210 nan 0.000 0.441 139 I N 2.332 122.961 120.570 0.098 0.000 2.603 139 I HA 1.062 5.232 4.170 0.000 0.000 0.300 139 I C -0.063 176.141 176.117 0.145 0.000 1.017 139 I CA -0.443 60.947 61.300 0.150 0.000 1.098 139 I CB 2.172 40.293 38.000 0.202 0.000 1.279 139 I HN 0.637 nan 8.210 nan 0.000 0.437 140 G N 2.927 111.835 108.800 0.180 0.000 2.547 140 G HA2 0.454 4.414 3.960 0.000 0.000 0.291 140 G HA3 0.454 4.414 3.960 0.000 0.000 0.291 140 G C -2.647 172.431 174.900 0.296 0.000 1.471 140 G CA -0.594 44.614 45.100 0.181 0.000 0.798 140 G HN 0.680 nan 8.290 nan 0.000 0.504 141 Y N 1.943 122.358 120.300 0.192 0.000 2.332 141 Y HA 0.521 5.071 4.550 -0.000 0.000 0.326 141 Y C -0.533 175.496 175.900 0.215 0.000 0.978 141 Y CA -0.655 57.546 58.100 0.169 0.000 1.205 141 Y CB 1.370 39.877 38.460 0.079 0.000 1.131 141 Y HN 0.859 nan 8.280 nan 0.000 0.462 142 D N 2.123 122.466 120.400 -0.095 0.000 2.723 142 D HA 0.261 4.901 4.640 0.000 0.000 0.247 142 D C 0.311 176.498 176.300 -0.189 0.000 1.134 142 D CA -0.659 53.310 54.000 -0.051 0.000 1.099 142 D CB 0.697 41.516 40.800 0.032 0.000 1.287 142 D HN 0.298 nan 8.370 nan 0.000 0.634 143 K N -0.902 119.439 120.400 -0.098 0.000 2.585 143 K HA -0.009 4.311 4.320 0.000 0.000 0.194 143 K C 0.722 177.273 176.600 -0.081 0.000 1.037 143 K CA 1.010 57.247 56.287 -0.083 0.000 0.964 143 K CB -0.192 32.277 32.500 -0.052 0.000 0.787 143 K HN 0.465 nan 8.250 nan 0.000 0.488 144 S N -1.410 114.252 115.700 -0.062 0.000 2.650 144 S HA 0.334 4.804 4.470 0.000 0.000 0.240 144 S C 0.664 175.172 174.600 -0.154 0.000 1.007 144 S CA -0.122 58.067 58.200 -0.018 0.000 0.984 144 S CB 0.931 64.194 63.200 0.105 0.000 0.910 144 S HN 0.393 nan 8.310 nan 0.000 0.509 145 G N 1.381 109.922 108.800 -0.431 0.000 2.445 145 G HA2 0.280 4.240 3.960 0.000 0.000 0.212 145 G HA3 0.280 4.240 3.960 0.000 0.000 0.212 145 G C -0.161 174.218 174.900 -0.869 0.000 1.217 145 G CA -0.429 44.231 45.100 -0.735 0.000 1.002 145 G HN 1.318 nan 8.290 nan 0.000 0.574 146 A N 0.285 122.840 122.820 -0.441 0.000 2.316 146 A HA 0.792 5.112 4.320 0.000 0.000 0.284 146 A C -0.028 177.255 177.584 -0.502 0.000 1.115 146 A CA 0.035 51.980 52.037 -0.154 0.000 0.812 146 A CB 0.485 19.560 19.000 0.124 0.000 1.064 146 A HN 1.085 nan 8.150 nan 0.000 0.489 147 H N 0.288 119.389 119.070 0.051 0.000 3.012 147 H HA 0.586 5.142 4.556 0.000 0.000 0.367 147 H C -1.794 173.553 175.328 0.033 0.000 1.211 147 H CA -0.588 55.467 56.048 0.011 0.000 1.139 147 H CB 1.806 31.551 29.762 -0.028 0.000 1.838 147 H HN 0.573 nan 8.280 nan 0.000 0.550 148 L N 2.507 123.816 121.223 0.143 0.000 2.438 148 L HA 0.438 4.778 4.340 0.000 0.000 0.270 148 L C -1.946 174.958 176.870 0.057 0.000 0.972 148 L CA -0.529 54.367 54.840 0.094 0.000 0.831 148 L CB 1.487 43.596 42.059 0.084 0.000 1.273 148 L HN 0.336 nan 8.230 nan 0.000 0.405 149 L N 3.700 124.951 121.223 0.048 0.000 2.354 149 L HA 0.612 4.952 4.340 0.000 0.000 0.269 149 L C -0.416 176.490 176.870 0.060 0.000 1.005 149 L CA -0.218 54.640 54.840 0.031 0.000 0.819 149 L CB 1.956 44.018 42.059 0.005 0.000 1.311 149 L HN 0.669 nan 8.230 nan 0.000 0.423 150 E N 2.116 122.354 120.200 0.063 0.000 2.155 150 E HA 0.282 4.632 4.350 0.000 0.000 0.264 150 E C -1.810 174.861 176.600 0.118 0.000 0.886 150 E CA -0.568 55.881 56.400 0.082 0.000 0.752 150 E CB 1.239 30.968 29.700 0.048 0.000 1.133 150 E HN 0.397 nan 8.360 nan 0.000 0.414 151 F N 4.411 124.356 119.950 -0.008 0.000 2.411 151 F HA 0.358 4.885 4.527 0.000 0.000 0.352 151 F C -0.725 175.074 175.800 -0.002 0.000 1.123 151 F CA -0.477 57.514 58.000 -0.014 0.000 1.044 151 F CB 1.058 40.038 39.000 -0.032 0.000 1.135 151 F HN 0.303 nan 8.300 nan 0.000 0.461 152 Q N 7.124 126.432 119.800 -0.820 0.000 2.306 152 Q HA 0.329 4.669 4.340 0.000 0.000 0.265 152 Q C -2.083 173.312 176.000 -1.008 0.000 1.022 152 Q CA -2.297 53.101 55.803 -0.674 0.000 0.853 152 Q CB 1.815 30.371 28.738 -0.304 0.000 1.327 152 Q HN 0.416 nan 8.270 nan 0.000 0.449 153 P HA -0.152 nan 4.420 nan 0.000 0.226 153 P C 0.983 178.189 177.300 -0.156 0.000 1.146 153 P CA 1.276 64.225 63.100 -0.253 0.000 0.773 153 P CB 0.323 32.007 31.700 -0.027 0.000 0.772 154 S N -2.230 113.350 115.700 -0.200 0.000 2.522 154 S HA 0.141 4.611 4.470 0.000 0.000 0.227 154 S C 1.784 176.325 174.600 -0.098 0.000 0.986 154 S CA 0.823 58.953 58.200 -0.117 0.000 0.929 154 S CB -1.071 62.065 63.200 -0.107 0.000 0.769 154 S HN 0.282 nan 8.310 nan 0.000 0.529 155 G N 1.129 109.823 108.800 -0.176 0.000 2.195 155 G HA2 -0.209 3.751 3.960 0.000 0.000 0.224 155 G HA3 -0.209 3.751 3.960 0.000 0.000 0.224 155 G C -0.223 174.647 174.900 -0.050 0.000 0.990 155 G CA -0.217 44.852 45.100 -0.052 0.000 0.639 155 G HN 0.486 nan 8.290 nan 0.000 0.514 156 N N 0.863 119.492 118.700 -0.117 0.000 2.452 156 N HA 0.422 5.162 4.740 0.000 0.000 0.266 156 N C -0.137 175.339 175.510 -0.056 0.000 1.175 156 N CA 0.398 53.410 53.050 -0.062 0.000 0.945 156 N CB 1.779 40.226 38.487 -0.066 0.000 1.063 156 N HN 0.196 nan 8.380 nan 0.000 0.472 157 V N 2.227 122.158 119.914 0.029 0.000 2.555 157 V HA 0.499 4.619 4.120 0.000 0.000 0.302 157 V C 0.106 176.216 176.094 0.026 0.000 1.038 157 V CA -0.504 61.836 62.300 0.067 0.000 0.887 157 V CB 2.084 33.981 31.823 0.124 0.000 0.991 157 V HN 0.582 nan 8.190 nan 0.000 0.434 158 T N 3.344 117.908 114.554 0.017 0.000 2.916 158 T HA 0.389 4.739 4.350 0.000 0.000 0.298 158 T C -0.727 173.966 174.700 -0.012 0.000 1.031 158 T CA -0.555 61.544 62.100 -0.002 0.000 0.993 158 T CB 2.020 70.888 68.868 -0.000 0.000 1.045 158 T HN 0.770 nan 8.240 nan 0.000 0.454 159 E N 2.765 122.944 120.200 -0.035 0.000 2.227 159 E HA 0.612 4.962 4.350 0.000 0.000 0.282 159 E C -1.092 175.460 176.600 -0.080 0.000 1.015 159 E CA -0.466 55.905 56.400 -0.047 0.000 0.823 159 E CB 0.533 30.199 29.700 -0.056 0.000 1.081 159 E HN 0.443 nan 8.360 nan 0.000 0.396 160 L N 2.964 124.140 121.223 -0.079 0.000 2.322 160 L HA 0.314 4.654 4.340 0.000 0.000 0.252 160 L C -0.181 176.614 176.870 -0.124 0.000 1.055 160 L CA -0.886 53.892 54.840 -0.104 0.000 0.849 160 L CB 0.714 42.775 42.059 0.003 0.000 1.446 160 L HN 0.587 nan 8.230 nan 0.000 0.416 161 Y N -0.052 120.267 120.300 0.033 0.000 2.397 161 Y HA 0.420 4.970 4.550 0.000 0.000 0.292 161 Y C 1.139 177.059 175.900 0.034 0.000 1.115 161 Y CA 0.513 58.630 58.100 0.028 0.000 1.208 161 Y CB 0.485 38.953 38.460 0.014 0.000 1.046 161 Y HN 0.585 nan 8.280 nan 0.000 0.552 162 G N -1.917 106.993 108.800 0.184 0.000 2.547 162 G HA2 0.478 4.438 3.960 0.000 0.000 0.291 162 G HA3 0.478 4.438 3.960 0.000 0.000 0.291 162 G C -1.322 173.638 174.900 0.100 0.000 1.471 162 G CA -0.067 45.109 45.100 0.127 0.000 0.798 162 G HN -0.078 nan 8.290 nan 0.000 0.504 163 T N -1.858 112.750 114.554 0.089 0.000 2.652 163 T HA 0.805 5.155 4.350 0.000 0.000 0.303 163 T C -1.707 173.039 174.700 0.078 0.000 1.738 163 T CA 0.722 62.869 62.100 0.078 0.000 0.969 163 T CB 1.019 69.926 68.868 0.065 0.000 1.778 163 T HN 2.416 nan 8.240 nan 0.000 0.494 164 A N 1.261 124.123 122.820 0.070 0.000 2.589 164 A HA 0.839 5.159 4.320 0.000 0.000 0.296 164 A C -1.217 176.402 177.584 0.058 0.000 1.062 164 A CA -0.654 51.422 52.037 0.067 0.000 0.686 164 A CB 0.958 20.000 19.000 0.071 0.000 1.282 164 A HN 1.319 nan 8.150 nan 0.000 0.404 165 I N -1.131 119.473 120.570 0.056 0.000 3.042 165 I HA 0.989 5.159 4.170 0.000 0.000 0.310 165 I C 0.321 176.468 176.117 0.050 0.000 1.117 165 I CA -0.454 60.877 61.300 0.051 0.000 1.003 165 I CB 2.188 40.220 38.000 0.053 0.000 1.228 165 I HN 2.039 nan 8.210 nan 0.000 0.443 166 G N 1.741 110.569 108.800 0.046 0.000 2.498 166 G HA2 0.360 4.320 3.960 0.000 0.000 0.651 166 G HA3 0.360 4.320 3.960 0.000 0.000 0.651 166 G C -0.593 174.331 174.900 0.040 0.000 1.284 166 G CA -0.435 44.692 45.100 0.045 0.000 0.950 166 G HN 1.491 nan 8.290 nan 0.000 0.511 167 A N -0.175 122.668 122.820 0.037 0.000 2.488 167 A HA 0.645 4.965 4.320 0.000 0.000 0.249 167 A C 1.491 179.095 177.584 0.033 0.000 1.083 167 A CA 1.454 53.511 52.037 0.033 0.000 0.768 167 A CB -0.314 18.704 19.000 0.030 0.000 1.017 167 A HN 2.015 nan 8.150 nan 0.000 0.496 168 R N 0.745 121.264 120.500 0.031 0.000 3.951 168 R HA -0.225 4.115 4.340 0.000 0.000 0.352 168 R C 1.435 177.755 176.300 0.034 0.000 1.178 168 R CA 1.021 57.139 56.100 0.030 0.000 0.949 168 R CB -2.611 27.705 30.300 0.026 0.000 1.452 168 R HN 1.088 nan 8.270 nan 0.000 0.540 169 S N -0.196 115.527 115.700 0.039 0.000 2.419 169 S HA -0.250 4.220 4.470 0.000 0.000 0.233 169 S C 1.740 176.370 174.600 0.050 0.000 1.016 169 S CA 1.200 59.427 58.200 0.045 0.000 0.974 169 S CB 0.009 63.237 63.200 0.046 0.000 0.786 169 S HN 0.378 nan 8.310 nan 0.000 0.492 170 Q N 2.207 122.034 119.800 0.045 0.000 2.197 170 Q HA 0.004 4.344 4.340 0.000 0.000 0.207 170 Q C 1.945 177.979 176.000 0.057 0.000 0.984 170 Q CA 1.868 57.700 55.803 0.048 0.000 0.869 170 Q CB -1.360 27.402 28.738 0.041 0.000 0.906 170 Q HN 0.644 nan 8.270 nan 0.000 0.426 171 G N -0.118 108.714 108.800 0.053 0.000 2.511 171 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 171 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 171 G C 1.476 176.431 174.900 0.092 0.000 1.218 171 G CA 1.376 46.511 45.100 0.059 0.000 0.788 171 G HN 0.550 nan 8.290 nan 0.000 0.560 172 A N 0.511 123.381 122.820 0.084 0.000 1.917 172 A HA -0.105 4.215 4.320 0.000 0.000 0.219 172 A C 2.244 179.934 177.584 0.177 0.000 1.182 172 A CA 2.354 54.470 52.037 0.132 0.000 0.633 172 A CB -0.487 18.568 19.000 0.092 0.000 0.819 172 A HN 0.432 nan 8.150 nan 0.000 0.448 173 K N -1.147 119.323 120.400 0.116 0.000 2.032 173 K HA -0.139 4.181 4.320 0.000 0.000 0.209 173 K C 2.115 178.768 176.600 0.089 0.000 1.048 173 K CA 1.914 58.258 56.287 0.095 0.000 0.927 173 K CB -0.336 32.206 32.500 0.070 0.000 0.712 173 K HN 0.472 nan 8.250 nan 0.000 0.441 174 T N 0.034 114.644 114.554 0.093 0.000 2.708 174 T HA -0.199 4.151 4.350 0.000 0.000 0.266 174 T C 1.453 176.204 174.700 0.084 0.000 1.037 174 T CA 1.573 63.718 62.100 0.076 0.000 1.146 174 T CB -0.470 68.444 68.868 0.076 0.000 0.865 174 T HN 0.371 nan 8.240 nan 0.000 0.435 175 Y N 1.721 122.033 120.300 0.020 0.000 2.165 175 Y HA -0.102 4.448 4.550 -0.000 0.000 0.286 175 Y C 1.953 177.864 175.900 0.018 0.000 1.155 175 Y CA 1.186 59.296 58.100 0.017 0.000 1.164 175 Y CB -0.547 37.923 38.460 0.018 0.000 0.978 175 Y HN 0.140 nan 8.280 nan 0.000 0.513 176 L N 0.066 121.241 121.223 -0.081 0.000 2.141 176 L HA -0.159 4.181 4.340 0.000 0.000 0.209 176 L C 2.433 179.224 176.870 -0.132 0.000 1.094 176 L CA 1.675 56.423 54.840 -0.152 0.000 0.763 176 L CB -0.482 41.600 42.059 0.038 0.000 0.908 176 L HN 0.269 nan 8.230 nan 0.000 0.437 177 E N -0.318 119.845 120.200 -0.061 0.000 2.418 177 E HA -0.176 4.174 4.350 0.000 0.000 0.197 177 E C 2.261 178.815 176.600 -0.077 0.000 1.026 177 E CA 0.346 56.723 56.400 -0.038 0.000 0.862 177 E CB 0.278 29.980 29.700 0.003 0.000 0.799 177 E HN 0.177 nan 8.360 nan 0.000 0.518 178 R N -0.643 119.776 120.500 -0.136 0.000 2.146 178 R HA 0.066 4.406 4.340 0.000 0.000 0.206 178 R C 1.548 177.725 176.300 -0.205 0.000 1.049 178 R CA 1.117 57.133 56.100 -0.140 0.000 1.029 178 R CB -0.053 30.179 30.300 -0.113 0.000 0.949 178 R HN 0.082 nan 8.270 nan 0.000 0.471 179 T N 1.963 116.306 114.554 -0.351 0.000 3.088 179 T HA 0.022 4.372 4.350 0.000 0.000 0.259 179 T C 1.022 175.594 174.700 -0.214 0.000 1.122 179 T CA -0.308 61.588 62.100 -0.340 0.000 1.095 179 T CB -0.154 68.360 68.868 -0.591 0.000 0.930 179 T HN -0.009 nan 8.240 nan 0.000 0.508 184 G N 1.767 110.633 108.800 0.109 0.000 2.153 184 G HA2 -0.306 3.654 3.960 0.000 0.000 0.252 184 G HA3 -0.306 3.654 3.960 0.000 0.000 0.252 184 G C 0.131 175.021 174.900 -0.017 0.000 0.994 184 G CA 0.539 45.684 45.100 0.075 0.000 0.698 184 G HN 0.678 nan 8.290 nan 0.000 0.521 185 N N -0.128 118.509 118.700 -0.104 0.000 2.722 185 N HA 0.307 5.047 4.740 0.000 0.000 0.242 185 N C -1.038 174.347 175.510 -0.209 0.000 1.398 185 N CA -1.064 51.913 53.050 -0.122 0.000 0.755 185 N CB 1.214 39.668 38.487 -0.055 0.000 1.268 185 N HN 0.010 nan 8.380 nan 0.000 0.522 186 P HA -0.175 nan 4.420 nan 0.000 0.216 186 P C 0.463 177.708 177.300 -0.092 0.000 1.153 186 P CA 1.222 64.117 63.100 -0.342 0.000 0.858 186 P CB 0.378 31.886 31.700 -0.320 0.000 0.789 187 D N -0.205 120.182 120.400 -0.021 0.000 2.149 187 D HA -0.165 4.475 4.640 0.000 0.000 0.198 187 D C 1.969 178.325 176.300 0.093 0.000 0.990 187 D CA 1.065 55.123 54.000 0.097 0.000 0.839 187 D CB -0.154 40.661 40.800 0.025 0.000 0.948 187 D HN 0.206 nan 8.370 nan 0.000 0.460 188 E N 0.804 121.015 120.200 0.019 0.000 2.072 188 E HA -0.048 4.302 4.350 0.000 0.000 0.190 188 E C 2.389 179.008 176.600 0.032 0.000 0.982 188 E CA 0.015 56.430 56.400 0.025 0.000 0.803 188 E CB -0.429 29.272 29.700 0.002 0.000 0.755 188 E HN 0.317 nan 8.360 nan 0.000 0.453 189 L N 0.588 121.813 121.223 0.003 0.000 2.046 189 L HA -0.164 4.176 4.340 0.000 0.000 0.208 189 L C 2.344 179.226 176.870 0.021 0.000 1.077 189 L CA 0.932 55.780 54.840 0.013 0.000 0.747 189 L CB -0.195 41.861 42.059 -0.005 0.000 0.896 189 L HN 0.136 nan 8.230 nan 0.000 0.432 190 I N -0.403 120.169 120.570 0.003 0.000 2.226 190 I HA -0.335 3.835 4.170 0.000 0.000 0.245 190 I C 2.445 178.557 176.117 -0.008 0.000 1.100 190 I CA 1.313 62.575 61.300 -0.062 0.000 1.374 190 I CB -0.311 37.552 38.000 -0.229 0.000 1.057 190 I HN 0.210 nan 8.210 nan 0.000 0.413 191 K N 0.883 121.342 120.400 0.098 0.000 2.147 191 K HA -0.136 4.184 4.320 0.000 0.000 0.205 191 K C 2.199 178.850 176.600 0.084 0.000 1.049 191 K CA 1.407 57.767 56.287 0.121 0.000 0.936 191 K CB -0.187 32.388 32.500 0.125 0.000 0.722 191 K HN 0.323 nan 8.250 nan 0.000 0.446 192 A N 0.858 123.733 122.820 0.092 0.000 1.968 192 A HA -0.040 4.280 4.320 0.000 0.000 0.217 192 A C 2.310 179.990 177.584 0.160 0.000 1.169 192 A CA 1.679 53.805 52.037 0.148 0.000 0.638 192 A CB -0.741 18.333 19.000 0.123 0.000 0.812 192 A HN 0.415 nan 8.150 nan 0.000 0.446 193 G N -0.666 108.184 108.800 0.085 0.000 2.403 193 G HA2 -0.028 3.932 3.960 0.000 0.000 0.216 193 G HA3 -0.028 3.932 3.960 0.000 0.000 0.216 193 G C 1.430 176.344 174.900 0.024 0.000 1.154 193 G CA 1.114 46.252 45.100 0.063 0.000 0.784 193 G HN 0.288 nan 8.290 nan 0.000 0.538 194 V N 0.577 120.489 119.914 -0.003 0.000 2.515 194 V HA -0.111 4.009 4.120 0.000 0.000 0.250 194 V C 2.501 178.561 176.094 -0.057 0.000 1.058 194 V CA 2.066 64.352 62.300 -0.023 0.000 1.064 194 V CB -0.151 31.672 31.823 0.000 0.000 0.675 194 V HN 0.539 nan 8.190 nan 0.000 0.461 195 E N 0.217 120.373 120.200 -0.074 0.000 2.152 195 E HA -0.144 4.206 4.350 0.000 0.000 0.192 195 E C 2.235 178.538 176.600 -0.496 0.000 0.983 195 E CA 1.084 57.342 56.400 -0.237 0.000 0.818 195 E CB -0.167 29.422 29.700 -0.185 0.000 0.758 195 E HN 0.574 nan 8.360 nan 0.000 0.467 196 A N 0.935 123.594 122.820 -0.269 0.000 1.873 196 A HA -0.152 4.168 4.320 0.000 0.000 0.215 196 A C 2.167 179.702 177.584 -0.082 0.000 1.186 196 A CA 1.236 53.199 52.037 -0.123 0.000 0.616 196 A CB -0.585 18.589 19.000 0.290 0.000 0.823 196 A HN 0.413 nan 8.150 nan 0.000 0.442 197 I N 0.792 121.337 120.570 -0.041 0.000 2.226 197 I HA -0.233 3.937 4.170 0.000 0.000 0.245 197 I C 2.579 178.668 176.117 -0.047 0.000 1.100 197 I CA 2.075 63.363 61.300 -0.021 0.000 1.374 197 I CB -0.111 37.884 38.000 -0.008 0.000 1.057 197 I HN 0.399 nan 8.210 nan 0.000 0.413 198 S N -0.594 115.057 115.700 -0.082 0.000 2.493 198 S HA -0.233 4.237 4.470 0.000 0.000 0.243 198 S C 1.827 176.375 174.600 -0.086 0.000 0.991 198 S CA 0.941 59.095 58.200 -0.077 0.000 0.957 198 S CB -0.528 62.620 63.200 -0.088 0.000 0.756 198 S HN 0.518 nan 8.310 nan 0.000 0.521 199 Q N 1.076 120.804 119.800 -0.119 0.000 2.472 199 Q HA 0.262 4.602 4.340 0.000 0.000 0.208 199 Q C 1.147 177.132 176.000 -0.025 0.000 0.958 199 Q CA 0.547 56.296 55.803 -0.089 0.000 0.932 199 Q CB -0.149 28.523 28.738 -0.110 0.000 1.007 199 Q HN 0.567 nan 8.270 nan 0.000 0.508 200 S N -0.960 114.730 115.700 -0.016 0.000 2.650 200 S HA 0.302 4.772 4.470 0.000 0.000 0.240 200 S C 0.092 174.695 174.600 0.006 0.000 1.007 200 S CA -0.299 57.904 58.200 0.006 0.000 0.984 200 S CB 0.462 63.674 63.200 0.019 0.000 0.910 200 S HN 0.209 nan 8.310 nan 0.000 0.509 201 L N 1.076 122.297 121.223 -0.003 0.000 2.475 201 L HA 0.488 4.828 4.340 0.000 0.000 0.253 201 L C 1.320 178.193 176.870 0.005 0.000 1.198 201 L CA -0.046 54.795 54.840 0.002 0.000 0.814 201 L CB 0.604 42.660 42.059 -0.005 0.000 1.134 201 L HN 0.180 nan 8.230 nan 0.000 0.478 202 R N -0.636 119.870 120.500 0.010 0.000 4.561 202 R HA -0.084 4.256 4.340 0.000 0.000 0.041 202 R C 1.138 177.446 176.300 0.013 0.000 0.784 202 R CA 0.451 56.557 56.100 0.010 0.000 2.141 202 R CB -0.751 29.557 30.300 0.013 0.000 1.281 202 R HN 0.714 nan 8.270 nan 0.000 0.448 203 D N 0.746 121.156 120.400 0.017 0.000 2.137 203 D HA -0.179 4.461 4.640 0.000 0.000 0.189 203 D C 0.352 176.664 176.300 0.021 0.000 0.998 203 D CA 2.252 56.264 54.000 0.020 0.000 0.839 203 D CB 0.197 41.013 40.800 0.026 0.000 0.962 203 D HN 0.472 nan 8.370 nan 0.000 0.446 211 S N 4.369 120.063 115.700 -0.011 0.000 2.614 211 S HA 0.905 5.375 4.470 0.000 0.000 0.288 211 S C -1.199 173.392 174.600 -0.015 0.000 1.137 211 S CA -0.403 57.798 58.200 0.001 0.000 0.992 211 S CB 0.806 64.017 63.200 0.019 0.000 1.026 211 S HN 0.545 nan 8.310 nan 0.000 0.486 212 I N 3.042 123.602 120.570 -0.017 0.000 2.647 212 I HA 0.775 4.945 4.170 0.000 0.000 0.295 212 I C -0.332 175.735 176.117 -0.084 0.000 1.078 212 I CA -0.796 60.475 61.300 -0.049 0.000 1.048 212 I CB 2.221 40.158 38.000 -0.105 0.000 1.239 212 I HN 0.734 nan 8.210 nan 0.000 0.421 213 A N 6.172 128.900 122.820 -0.153 0.000 2.498 213 A HA 0.921 5.241 4.320 0.000 0.000 0.298 213 A C -1.450 175.949 177.584 -0.309 0.000 1.075 213 A CA -0.525 51.287 52.037 -0.375 0.000 0.714 213 A CB 2.066 20.776 19.000 -0.483 0.000 1.299 213 A HN 0.729 nan 8.150 nan 0.000 0.407 214 I N 0.856 121.175 120.570 -0.419 0.000 2.913 214 I HA 0.778 4.948 4.170 0.000 0.000 0.302 214 I C -1.827 174.177 176.117 -0.188 0.000 1.246 214 I CA -0.914 60.279 61.300 -0.177 0.000 1.010 214 I CB 2.149 40.154 38.000 0.009 0.000 1.259 214 I HN 0.709 nan 8.210 nan 0.000 0.434 215 V N 5.457 125.377 119.914 0.011 0.000 3.048 215 V HA 1.016 5.136 4.120 0.000 0.000 0.303 215 V C -0.522 175.580 176.094 0.013 0.000 1.214 215 V CA 0.548 62.891 62.300 0.072 0.000 0.984 215 V CB 1.879 33.853 31.823 0.251 0.000 1.054 215 V HN 1.104 nan 8.190 nan 0.000 0.430 216 G N 3.228 111.919 108.800 -0.182 0.000 2.428 216 G HA2 0.280 4.240 3.960 0.000 0.000 0.304 216 G HA3 0.280 4.240 3.960 0.000 0.000 0.304 216 G C -0.039 174.183 174.900 -1.129 0.000 1.303 216 G CA 0.114 44.790 45.100 -0.707 0.000 0.825 216 G HN 0.896 nan 8.290 nan 0.000 0.484 217 K N -0.974 118.430 120.400 -1.659 0.000 2.031 217 K HA -0.227 4.093 4.320 0.000 0.000 0.228 217 K C 0.512 176.811 176.600 -0.500 0.000 1.050 217 K CA 2.604 58.205 56.287 -1.143 0.000 0.980 217 K CB -0.060 32.102 32.500 -0.563 0.000 0.738 217 K HN 0.353 nan 8.250 nan 0.000 0.451 218 D N -0.610 119.597 120.400 -0.322 0.000 2.696 218 D HA 0.130 4.770 4.640 0.000 0.000 0.269 218 D C -1.072 175.176 176.300 -0.086 0.000 1.319 218 D CA 0.136 54.054 54.000 -0.136 0.000 0.826 218 D CB 1.271 42.032 40.800 -0.066 0.000 1.086 218 D HN 0.062 nan 8.370 nan 0.000 0.481 219 T N 2.691 117.166 114.554 -0.130 0.000 2.864 219 T HA 0.328 4.678 4.350 0.000 0.000 0.310 219 T C -2.616 172.081 174.700 -0.005 0.000 1.040 219 T CA -1.381 60.697 62.100 -0.038 0.000 0.977 219 T CB 2.496 71.368 68.868 0.008 0.000 0.976 219 T HN -0.069 nan 8.240 nan 0.000 0.459 220 P HA 0.154 nan 4.420 nan 0.000 0.271 220 P C 0.002 177.359 177.300 0.096 0.000 1.216 220 P CA -0.640 62.511 63.100 0.085 0.000 0.776 220 P CB 0.526 32.271 31.700 0.074 0.000 0.881 221 F N 3.932 123.879 119.950 -0.005 0.000 2.512 221 F HA 0.011 4.538 4.527 0.000 0.000 0.406 221 F C 0.187 175.937 175.800 -0.083 0.000 0.990 221 F CA 1.176 59.154 58.000 -0.037 0.000 1.137 221 F CB -0.139 38.837 39.000 -0.040 0.000 0.960 221 F HN 0.309 nan 8.300 nan 0.000 0.533 222 T N 6.315 120.547 114.554 -0.536 0.000 2.916 222 T HA 0.635 4.985 4.350 0.000 0.000 0.298 222 T C -0.669 173.534 174.700 -0.828 0.000 1.031 222 T CA -1.119 60.669 62.100 -0.519 0.000 0.993 222 T CB 1.623 70.232 68.868 -0.431 0.000 1.045 222 T HN 0.354 nan 8.240 nan 0.000 0.454 223 I N 2.404 122.613 120.570 -0.601 0.000 2.488 223 I HA 0.446 4.616 4.170 0.000 0.000 0.299 223 I C -0.840 174.956 176.117 -0.535 0.000 0.984 223 I CA -1.204 59.800 61.300 -0.493 0.000 1.250 223 I CB 0.908 38.804 38.000 -0.173 0.000 1.389 223 I HN 0.710 nan 8.210 nan 0.000 0.488 224 Y N 2.994 123.240 120.300 -0.089 0.000 2.361 224 Y HA 0.522 5.072 4.550 0.000 0.000 0.337 224 Y C -0.085 175.789 175.900 -0.042 0.000 0.965 224 Y CA -0.962 57.105 58.100 -0.055 0.000 1.091 224 Y CB 1.587 40.008 38.460 -0.064 0.000 1.182 224 Y HN 0.463 nan 8.280 nan 0.000 0.450 225 D N 0.722 121.208 120.400 0.143 0.000 2.596 225 D HA 0.501 5.141 4.640 0.000 0.000 0.234 225 D C 0.475 176.807 176.300 0.054 0.000 1.181 225 D CA 0.270 54.311 54.000 0.068 0.000 0.856 225 D CB 2.610 43.435 40.800 0.042 0.000 1.498 225 D HN 0.724 nan 8.370 nan 0.000 0.446 226 G N 1.707 110.516 108.800 0.014 0.000 2.594 226 G HA2 -0.389 3.571 3.960 0.000 0.000 0.297 226 G HA3 -0.389 3.571 3.960 0.000 0.000 0.297 226 G C 0.978 175.886 174.900 0.014 0.000 1.273 226 G CA 1.186 46.286 45.100 -0.000 0.000 0.974 226 G HN 0.557 nan 8.290 nan 0.000 0.552 227 E N 0.132 120.339 120.200 0.011 0.000 2.236 227 E HA -0.074 4.276 4.350 0.000 0.000 0.205 227 E C 2.731 179.340 176.600 0.015 0.000 1.028 227 E CA 2.867 59.272 56.400 0.007 0.000 0.827 227 E CB -1.023 28.681 29.700 0.006 0.000 0.735 227 E HN 1.400 nan 8.360 nan 0.000 0.470 228 A N 0.784 123.628 122.820 0.040 0.000 2.070 228 A HA -0.089 4.231 4.320 0.000 0.000 0.220 228 A C 2.268 179.876 177.584 0.040 0.000 1.159 228 A CA 1.640 53.703 52.037 0.043 0.000 0.656 228 A CB -0.523 18.567 19.000 0.151 0.000 0.800 228 A HN 0.333 nan 8.150 nan 0.000 0.453 229 V N -4.288 115.676 119.914 0.082 0.000 3.621 229 V HA 0.493 4.613 4.120 0.000 0.000 0.285 229 V C 2.034 178.227 176.094 0.165 0.000 1.346 229 V CA 0.618 63.015 62.300 0.162 0.000 1.104 229 V CB -0.775 31.092 31.823 0.073 0.000 0.913 229 V HN 0.414 nan 8.190 nan 0.000 0.432 230 A N 2.784 125.638 122.820 0.056 0.000 1.892 230 A HA -0.237 4.083 4.320 0.000 0.000 0.218 230 A C 2.118 179.682 177.584 -0.032 0.000 1.188 230 A CA 2.402 54.443 52.037 0.006 0.000 0.631 230 A CB -0.640 18.347 19.000 -0.022 0.000 0.822 230 A HN 0.699 nan 8.150 nan 0.000 0.447 231 K N -0.957 119.371 120.400 -0.121 0.000 2.664 231 K HA -0.104 4.216 4.320 0.000 0.000 0.193 231 K C 0.182 176.503 176.600 -0.464 0.000 1.028 231 K CA 1.182 57.286 56.287 -0.304 0.000 1.005 231 K CB -0.518 31.723 32.500 -0.432 0.000 0.815 231 K HN 0.657 nan 8.250 nan 0.000 0.496 232 Y N -0.030 120.229 120.300 -0.070 0.000 2.432 232 Y HA 0.367 4.917 4.550 -0.000 0.000 0.252 232 Y C 1.080 176.952 175.900 -0.047 0.000 1.097 232 Y CA -0.757 57.307 58.100 -0.059 0.000 1.250 232 Y CB 0.572 38.995 38.460 -0.061 0.000 1.245 232 Y HN -0.129 nan 8.280 nan 0.000 0.522 233 I N 0.000 120.617 120.570 0.078 0.000 2.984 233 I HA 0.000 4.170 4.170 0.000 0.000 0.288 233 I CA 0.000 61.320 61.300 0.034 0.000 1.566 233 I CB 0.000 38.009 38.000 0.015 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494