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 3i8i_1_V DATA FIRST_RESID 1 DATA SEQUENCE MEYRLKAYYR EGEKPSALRR AGKLPGVMYN RHLNRKVYVD LVEFDKVFRQ DATA SEQUENCE ASIHHVIVLE LPDGQSLPTL VRQVNLDKRR RRPEHVDFFV LSDEPVEMYV DATA SEQUENCE PLRFVGTPAG VRAGGVLQEI HRDILVKVSP RNIPEFIEVD VSGLEIGDSL DATA SEQUENCE HASDLKLPPG VELAVSPEET IAAVVPPEDV EKLAEEAAAE VAEPEVIKKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.346 176.300 0.077 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.544 32.600 -0.094 0.000 1.302 2 E N 0.773 120.905 120.200 -0.112 0.000 2.089 2 E HA 0.445 4.795 4.350 0.000 0.000 0.284 2 E C -1.919 174.491 176.600 -0.316 0.000 1.023 2 E CA 0.040 56.362 56.400 -0.130 0.000 0.819 2 E CB 0.585 30.197 29.700 -0.146 0.000 1.076 2 E HN 0.311 nan 8.360 nan 0.000 0.396 3 Y N 2.757 123.047 120.300 -0.017 0.000 2.421 3 Y HA 0.396 4.946 4.550 0.000 0.000 0.339 3 Y C 0.101 175.983 175.900 -0.028 0.000 0.996 3 Y CA -1.075 57.014 58.100 -0.017 0.000 1.046 3 Y CB 1.430 39.891 38.460 0.001 0.000 1.226 3 Y HN 0.322 nan 8.280 nan 0.000 0.445 4 R N 3.028 123.589 120.500 0.102 0.000 2.787 4 R HA 0.543 4.883 4.340 0.000 0.000 0.271 4 R C -0.648 175.673 176.300 0.036 0.000 0.993 4 R CA -0.862 55.259 56.100 0.035 0.000 0.993 4 R CB 2.060 32.362 30.300 0.002 0.000 1.155 4 R HN 0.793 nan 8.270 nan 0.000 0.486 5 L N 1.739 122.950 121.223 -0.019 0.000 3.616 5 L HA 0.087 4.427 4.340 0.000 0.000 0.363 5 L C -0.403 176.405 176.870 -0.104 0.000 1.344 5 L CA 0.087 54.908 54.840 -0.031 0.000 0.997 5 L CB -0.149 41.905 42.059 -0.007 0.000 1.365 5 L HN 0.787 nan 8.230 nan 0.000 0.607 6 K N 0.908 121.256 120.400 -0.088 0.000 2.235 6 K HA -0.146 4.174 4.320 0.000 0.000 0.171 6 K C 0.171 176.621 176.600 -0.250 0.000 1.512 6 K CA 1.086 57.308 56.287 -0.108 0.000 0.674 6 K CB -1.539 30.925 32.500 -0.059 0.000 0.602 6 K HN 1.129 nan 8.250 nan 0.000 0.948 7 A N -0.651 121.875 122.820 -0.489 0.000 1.953 7 A HA 0.299 4.619 4.320 0.000 0.000 0.540 7 A C -1.359 176.020 177.584 -0.342 0.000 0.208 7 A CA -0.493 51.201 52.037 -0.570 0.000 0.271 7 A CB -1.067 17.753 19.000 -0.300 0.000 3.067 7 A HN 0.670 nan 8.150 nan 0.000 0.469 8 Y N 0.750 120.917 120.300 -0.221 0.000 2.602 8 Y HA 0.696 5.246 4.550 0.000 0.000 0.330 8 Y C 0.627 176.717 175.900 0.317 0.000 1.114 8 Y CA -1.202 56.865 58.100 -0.055 0.000 1.182 8 Y CB 1.240 39.615 38.460 -0.141 0.000 1.305 8 Y HN 0.670 nan 8.280 nan 0.000 0.502 9 Y N 1.186 121.690 120.300 0.341 0.000 2.301 9 Y HA 0.396 4.946 4.550 0.000 0.000 0.328 9 Y C 0.390 176.475 175.900 0.310 0.000 1.242 9 Y CA -0.777 57.480 58.100 0.262 0.000 1.323 9 Y CB 1.240 39.799 38.460 0.165 0.000 1.266 9 Y HN 0.368 nan 8.280 nan 0.000 0.527 10 R N 1.302 121.993 120.500 0.318 0.000 2.808 10 R HA 0.225 4.565 4.340 0.000 0.000 0.272 10 R C -0.488 175.857 176.300 0.075 0.000 0.995 10 R CA -0.290 55.903 56.100 0.156 0.000 0.917 10 R CB 2.256 32.623 30.300 0.111 0.000 1.217 10 R HN 0.755 nan 8.270 nan 0.000 0.471 11 E N 0.717 120.937 120.200 0.034 0.000 3.935 11 E HA 0.199 4.549 4.350 0.000 0.000 0.244 11 E C 0.519 177.120 176.600 0.002 0.000 1.295 11 E CA 0.709 57.121 56.400 0.019 0.000 1.728 11 E CB 0.280 29.997 29.700 0.029 0.000 1.750 11 E HN 0.740 nan 8.360 nan 0.000 0.721 12 G N 0.478 109.274 108.800 -0.007 0.000 3.022 12 G HA2 0.377 4.337 3.960 0.000 0.000 0.157 12 G HA3 0.377 4.337 3.960 0.000 0.000 0.157 12 G C -0.986 173.893 174.900 -0.035 0.000 1.468 12 G CA 0.213 45.303 45.100 -0.016 0.000 1.058 12 G HN 0.225 nan 8.290 nan 0.000 0.581 13 E N -0.023 120.153 120.200 -0.040 0.000 7.423 13 E HA -0.114 4.236 4.350 0.000 0.000 0.390 13 E C -0.803 175.767 176.600 -0.050 0.000 0.628 13 E CA -0.023 56.342 56.400 -0.059 0.000 1.042 13 E CB -0.288 29.348 29.700 -0.107 0.000 0.940 13 E HN 0.353 nan 8.360 nan 0.000 0.271 14 K N 3.578 123.956 120.400 -0.037 0.000 2.447 14 K HA 0.037 4.357 4.320 0.000 0.000 0.281 14 K C -1.925 174.658 176.600 -0.029 0.000 1.031 14 K CA -1.392 54.880 56.287 -0.026 0.000 1.019 14 K CB 0.165 32.653 32.500 -0.020 0.000 0.918 14 K HN 0.190 nan 8.250 nan 0.000 0.476 15 P HA -0.235 nan 4.420 nan 0.000 0.217 15 P C 1.267 178.563 177.300 -0.007 0.000 1.148 15 P CA 1.612 64.709 63.100 -0.005 0.000 0.834 15 P CB 0.147 31.859 31.700 0.021 0.000 0.783 16 S N -0.824 114.871 115.700 -0.008 0.000 2.382 16 S HA -0.153 4.317 4.470 0.000 0.000 0.228 16 S C 2.040 176.636 174.600 -0.007 0.000 1.027 16 S CA 1.174 59.371 58.200 -0.005 0.000 0.991 16 S CB -1.409 61.787 63.200 -0.007 0.000 0.823 16 S HN 0.134 nan 8.310 nan 0.000 0.469 17 A N 2.451 125.261 122.820 -0.015 0.000 1.828 17 A HA 0.066 4.386 4.320 0.000 0.000 0.215 17 A C 2.233 179.807 177.584 -0.016 0.000 1.203 17 A CA 1.637 53.663 52.037 -0.018 0.000 0.614 17 A CB -1.135 17.847 19.000 -0.031 0.000 0.844 17 A HN 0.421 nan 8.150 nan 0.000 0.445 18 L N -0.517 120.683 121.223 -0.039 0.000 2.013 18 L HA -0.191 4.149 4.340 0.000 0.000 0.212 18 L C 2.563 179.448 176.870 0.025 0.000 1.073 18 L CA 2.273 57.093 54.840 -0.032 0.000 0.753 18 L CB -1.000 40.999 42.059 -0.100 0.000 0.890 18 L HN 0.433 nan 8.230 nan 0.000 0.432 19 R N -0.411 120.098 120.500 0.014 0.000 2.112 19 R HA -0.175 4.165 4.340 0.000 0.000 0.242 19 R C 2.435 178.751 176.300 0.026 0.000 1.137 19 R CA 1.704 57.816 56.100 0.020 0.000 0.944 19 R CB -0.205 30.100 30.300 0.008 0.000 0.857 19 R HN 0.280 nan 8.270 nan 0.000 0.435 20 R N -0.657 119.855 120.500 0.019 0.000 2.120 20 R HA -0.040 4.300 4.340 0.000 0.000 0.234 20 R C 1.858 178.178 176.300 0.032 0.000 1.123 20 R CA 1.167 57.279 56.100 0.021 0.000 0.975 20 R CB -0.321 29.988 30.300 0.014 0.000 0.866 20 R HN 0.225 nan 8.270 nan 0.000 0.446 21 A N 0.721 123.564 122.820 0.039 0.000 2.263 21 A HA 0.150 4.470 4.320 0.000 0.000 0.205 21 A C 1.389 179.020 177.584 0.078 0.000 1.226 21 A CA 0.784 52.855 52.037 0.057 0.000 0.810 21 A CB -0.673 18.365 19.000 0.063 0.000 0.784 21 A HN 0.505 nan 8.150 nan 0.000 0.486 22 G N -0.782 108.057 108.800 0.065 0.000 2.166 22 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 22 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 22 G C 0.034 174.988 174.900 0.089 0.000 0.986 22 G CA 0.635 45.776 45.100 0.069 0.000 0.683 22 G HN 0.439 nan 8.290 nan 0.000 0.527 23 K N 0.173 120.645 120.400 0.119 0.000 2.316 23 K HA 0.498 4.818 4.320 0.000 0.000 0.267 23 K C 0.050 176.725 176.600 0.124 0.000 1.025 23 K CA -1.147 55.244 56.287 0.172 0.000 0.896 23 K CB 1.878 34.613 32.500 0.391 0.000 1.124 23 K HN 0.315 nan 8.250 nan 0.000 0.451 24 L N 5.147 126.389 121.223 0.032 0.000 2.418 24 L HA 0.221 4.561 4.340 0.000 0.000 0.274 24 L C -2.435 174.390 176.870 -0.075 0.000 1.135 24 L CA -0.964 53.835 54.840 -0.070 0.000 0.870 24 L CB 0.160 42.094 42.059 -0.209 0.000 1.154 24 L HN 0.349 nan 8.230 nan 0.000 0.462 25 P HA 0.481 nan 4.420 nan 0.000 0.272 25 P C -0.405 176.663 177.300 -0.387 0.000 1.254 25 P CA -0.222 62.820 63.100 -0.097 0.000 0.795 25 P CB 0.743 32.424 31.700 -0.031 0.000 1.022 26 G N -2.019 106.523 108.800 -0.431 0.000 2.430 26 G HA2 0.486 4.446 3.960 0.000 0.000 0.300 26 G HA3 0.486 4.446 3.960 0.000 0.000 0.300 26 G C -2.087 172.649 174.900 -0.274 0.000 1.330 26 G CA -0.305 44.394 45.100 -0.669 0.000 0.813 26 G HN 0.561 nan 8.290 nan 0.000 0.487 27 V N -0.035 119.783 119.914 -0.160 0.000 2.969 27 V HA 0.749 4.869 4.120 0.000 0.000 0.304 27 V C -1.029 175.107 176.094 0.070 0.000 1.192 27 V CA -0.756 61.588 62.300 0.073 0.000 0.962 27 V CB 1.976 33.944 31.823 0.242 0.000 1.045 27 V HN 0.842 nan 8.190 nan 0.000 0.428 28 M N 7.173 126.850 119.600 0.129 0.000 2.336 28 M HA 0.707 5.187 4.480 0.000 0.000 0.342 28 M C -1.446 174.934 176.300 0.134 0.000 1.128 28 M CA -0.579 54.776 55.300 0.092 0.000 1.016 28 M CB 1.810 34.493 32.600 0.138 0.000 1.665 28 M HN 0.791 nan 8.290 nan 0.000 0.445 29 Y N 0.899 121.305 120.300 0.176 0.000 2.641 29 Y HA 0.728 5.278 4.550 0.000 0.000 0.333 29 Y C -1.547 174.479 175.900 0.210 0.000 1.174 29 Y CA -1.734 56.440 58.100 0.122 0.000 1.057 29 Y CB 1.064 39.538 38.460 0.022 0.000 1.322 29 Y HN 0.802 nan 8.280 nan 0.000 0.457 30 N N 0.907 119.844 118.700 0.395 0.000 3.322 30 N HA 0.181 4.921 4.740 0.000 0.000 0.233 30 N C -0.015 175.516 175.510 0.036 0.000 1.399 30 N CA -0.694 52.579 53.050 0.371 0.000 0.894 30 N CB 1.808 40.558 38.487 0.438 0.000 1.440 30 N HN 0.938 nan 8.380 nan 0.000 0.503 31 R N -0.277 120.147 120.500 -0.126 0.000 2.246 31 R HA -0.277 4.063 4.340 0.000 0.000 0.266 31 R C 0.901 177.027 176.300 -0.291 0.000 1.163 31 R CA 2.722 58.640 56.100 -0.304 0.000 0.992 31 R CB -0.381 29.646 30.300 -0.454 0.000 0.895 31 R HN 0.645 nan 8.270 nan 0.000 0.465 32 H N -1.552 117.587 119.070 0.115 0.000 2.393 32 H HA 0.093 4.649 4.556 0.000 0.000 0.301 32 H C 0.776 176.157 175.328 0.087 0.000 1.019 32 H CA 0.078 56.177 56.048 0.085 0.000 1.311 32 H CB -0.698 29.110 29.762 0.078 0.000 1.475 32 H HN 0.157 nan 8.280 nan 0.000 0.572 33 L N 1.639 122.980 121.223 0.198 0.000 2.468 33 L HA 0.338 4.678 4.340 0.000 0.000 0.254 33 L C -0.090 176.870 176.870 0.149 0.000 1.171 33 L CA -0.128 54.806 54.840 0.158 0.000 0.809 33 L CB 0.832 42.990 42.059 0.166 0.000 1.155 33 L HN 0.265 nan 8.230 nan 0.000 0.473 34 N N 1.952 120.725 118.700 0.122 0.000 4.296 34 N HA 0.262 5.002 4.740 0.000 0.000 0.183 34 N C -1.856 173.693 175.510 0.065 0.000 1.159 34 N CA -0.485 52.648 53.050 0.138 0.000 0.980 34 N CB 0.708 39.253 38.487 0.097 0.000 1.621 34 N HN 0.748 nan 8.380 nan 0.000 0.861 35 R N 1.732 122.264 120.500 0.053 0.000 2.643 35 R HA 0.354 4.694 4.340 0.000 0.000 0.269 35 R C -0.667 175.623 176.300 -0.016 0.000 1.037 35 R CA -0.911 55.161 56.100 -0.047 0.000 0.894 35 R CB 1.947 32.118 30.300 -0.215 0.000 1.238 35 R HN 0.256 nan 8.270 nan 0.000 0.459 36 K N 1.988 122.376 120.400 -0.021 0.000 2.378 36 K HA 0.191 4.511 4.320 0.000 0.000 0.288 36 K C 0.468 177.108 176.600 0.066 0.000 1.057 36 K CA -0.352 55.958 56.287 0.039 0.000 0.971 36 K CB 0.375 32.901 32.500 0.044 0.000 0.975 36 K HN 0.371 nan 8.250 nan 0.000 0.475 37 V N 0.581 120.569 119.914 0.124 0.000 3.284 37 V HA 0.666 4.786 4.120 0.000 0.000 0.309 37 V C -0.891 175.361 176.094 0.263 0.000 1.190 37 V CA -1.061 61.373 62.300 0.223 0.000 1.038 37 V CB 0.903 32.853 31.823 0.212 0.000 1.198 37 V HN 0.818 nan 8.190 nan 0.000 0.465 38 Y N 0.334 120.665 120.300 0.052 0.000 2.262 38 Y HA 0.686 5.236 4.550 0.000 0.000 0.317 38 Y C -0.977 174.855 175.900 -0.113 0.000 1.230 38 Y CA -0.784 57.304 58.100 -0.020 0.000 1.166 38 Y CB 0.394 38.871 38.460 0.029 0.000 1.254 38 Y HN 0.888 nan 8.280 nan 0.000 0.405 39 V N 0.248 120.009 119.914 -0.255 0.000 3.513 39 V HA 0.570 4.690 4.120 0.000 0.000 0.297 39 V C -0.191 175.739 176.094 -0.275 0.000 1.058 39 V CA -0.392 61.676 62.300 -0.386 0.000 1.003 39 V CB 1.733 33.493 31.823 -0.104 0.000 1.236 39 V HN 0.889 nan 8.190 nan 0.000 0.436 40 D N -0.395 119.890 120.400 -0.192 0.000 2.177 40 D HA 0.233 4.873 4.640 0.000 0.000 0.247 40 D C 0.710 177.042 176.300 0.054 0.000 1.063 40 D CA -0.351 53.627 54.000 -0.036 0.000 0.867 40 D CB 1.952 42.749 40.800 -0.006 0.000 1.168 40 D HN 0.708 nan 8.370 nan 0.000 0.445 41 L N 3.881 125.145 121.223 0.068 0.000 1.976 41 L HA -0.193 4.147 4.340 0.000 0.000 0.209 41 L C 2.206 179.172 176.870 0.159 0.000 1.071 41 L CA 1.223 56.126 54.840 0.105 0.000 0.746 41 L CB -0.158 41.943 42.059 0.069 0.000 0.890 41 L HN 0.385 nan 8.230 nan 0.000 0.432 42 V N -0.141 119.839 119.914 0.110 0.000 2.282 42 V HA -0.302 3.818 4.120 0.000 0.000 0.249 42 V C 2.525 178.680 176.094 0.101 0.000 1.057 42 V CA 2.101 64.460 62.300 0.097 0.000 1.032 42 V CB -0.912 30.955 31.823 0.073 0.000 0.645 42 V HN 0.501 nan 8.190 nan 0.000 0.447 43 E N -0.327 119.933 120.200 0.100 0.000 2.072 43 E HA -0.176 4.174 4.350 0.000 0.000 0.191 43 E C 2.052 178.720 176.600 0.114 0.000 0.985 43 E CA 1.472 57.924 56.400 0.087 0.000 0.801 43 E CB -0.338 29.398 29.700 0.060 0.000 0.750 43 E HN 0.680 nan 8.360 nan 0.000 0.452 44 F N 2.734 122.699 119.950 0.026 0.000 2.134 44 F HA -0.202 4.325 4.527 0.000 0.000 0.299 44 F C 2.082 177.939 175.800 0.097 0.000 1.097 44 F CA 1.666 59.701 58.000 0.058 0.000 1.264 44 F CB -0.099 38.925 39.000 0.039 0.000 1.001 44 F HN -0.080 nan 8.300 nan 0.000 0.479 45 D N 0.796 121.306 120.400 0.184 0.000 2.126 45 D HA -0.250 4.390 4.640 0.000 0.000 0.190 45 D C 2.031 178.320 176.300 -0.019 0.000 1.001 45 D CA 1.906 55.966 54.000 0.101 0.000 0.841 45 D CB -0.193 40.693 40.800 0.143 0.000 0.949 45 D HN 0.382 nan 8.370 nan 0.000 0.446 46 K N -0.061 120.341 120.400 0.002 0.000 2.063 46 K HA -0.106 4.214 4.320 0.000 0.000 0.208 46 K C 2.299 178.875 176.600 -0.039 0.000 1.048 46 K CA 1.028 57.314 56.287 -0.001 0.000 0.928 46 K CB -0.054 32.463 32.500 0.028 0.000 0.713 46 K HN 0.116 nan 8.250 nan 0.000 0.442 47 V N 0.791 120.652 119.914 -0.088 0.000 2.358 47 V HA -0.206 3.914 4.120 0.000 0.000 0.246 47 V C 1.952 177.858 176.094 -0.313 0.000 1.047 47 V CA 1.530 63.751 62.300 -0.132 0.000 1.035 47 V CB -0.494 31.266 31.823 -0.104 0.000 0.658 47 V HN 0.212 nan 8.190 nan 0.000 0.452 48 F N 0.891 120.473 119.950 -0.613 0.000 2.293 48 F HA -0.084 4.443 4.527 0.000 0.000 0.300 48 F C 2.602 178.209 175.800 -0.321 0.000 1.086 48 F CA 1.179 58.822 58.000 -0.596 0.000 1.375 48 F CB -0.077 38.345 39.000 -0.963 0.000 1.045 48 F HN -0.043 nan 8.300 nan 0.000 0.516 49 R N -0.002 120.348 120.500 -0.250 0.000 2.096 49 R HA -0.132 4.208 4.340 0.000 0.000 0.235 49 R C 2.026 178.186 176.300 -0.233 0.000 1.127 49 R CA 1.119 57.092 56.100 -0.211 0.000 0.968 49 R CB -0.595 29.660 30.300 -0.075 0.000 0.861 49 R HN 0.402 nan 8.270 nan 0.000 0.440 50 Q N 0.399 120.071 119.800 -0.212 0.000 1.984 50 Q HA 0.045 4.385 4.340 0.000 0.000 0.196 50 Q C 2.177 178.066 176.000 -0.184 0.000 0.975 50 Q CA 1.491 57.219 55.803 -0.124 0.000 0.827 50 Q CB -0.715 28.025 28.738 0.004 0.000 0.894 50 Q HN 0.230 nan 8.270 nan 0.000 0.438 51 A N 1.078 123.600 122.820 -0.497 0.000 1.823 51 A HA -0.054 4.266 4.320 0.000 0.000 0.214 51 A C 0.970 178.244 177.584 -0.517 0.000 1.227 51 A CA 1.718 53.526 52.037 -0.383 0.000 0.616 51 A CB -0.891 17.761 19.000 -0.579 0.000 0.874 51 A HN 0.477 nan 8.150 nan 0.000 0.455 52 S N -1.442 113.745 115.700 -0.854 0.000 3.590 52 S HA -0.117 4.353 4.470 0.000 0.000 0.527 52 S C 0.481 174.668 174.600 -0.689 0.000 0.745 52 S CA 1.183 58.589 58.200 -1.324 0.000 1.392 52 S CB -2.295 60.222 63.200 -1.137 0.000 0.906 52 S HN 2.208 nan 8.310 nan 0.000 0.760 53 I N 0.072 120.516 120.570 -0.208 0.000 3.744 53 I HA -0.327 3.843 4.170 0.000 0.000 0.299 53 I C 0.391 176.372 176.117 -0.228 0.000 0.962 53 I CA 2.276 63.514 61.300 -0.104 0.000 1.878 53 I CB -1.449 36.523 38.000 -0.047 0.000 1.341 53 I HN 0.712 nan 8.210 nan 0.000 0.505 54 H N -0.495 118.379 119.070 -0.325 0.000 3.017 54 H HA 0.405 4.961 4.556 0.000 0.000 0.255 54 H C 0.271 175.276 175.328 -0.537 0.000 0.990 54 H CA 0.698 56.451 56.048 -0.491 0.000 1.205 54 H CB 0.310 29.581 29.762 -0.819 0.000 1.460 54 H HN 0.626 nan 8.280 nan 0.000 0.478 55 H N -0.242 118.884 119.070 0.093 0.000 2.768 55 H HA 0.315 4.871 4.556 0.000 0.000 0.371 55 H C -0.215 175.149 175.328 0.059 0.000 1.151 55 H CA -0.867 55.224 56.048 0.072 0.000 1.165 55 H CB 1.830 31.635 29.762 0.072 0.000 1.722 55 H HN -0.213 nan 8.280 nan 0.000 0.543 56 V N 3.388 123.420 119.914 0.197 0.000 2.555 56 V HA 0.051 4.171 4.120 0.000 0.000 0.286 56 V C 0.585 176.768 176.094 0.148 0.000 1.044 56 V CA -0.109 62.267 62.300 0.128 0.000 1.026 56 V CB 0.121 31.991 31.823 0.078 0.000 0.981 56 V HN 0.408 nan 8.190 nan 0.000 0.480 57 I N 3.807 124.439 120.570 0.104 0.000 2.707 57 I HA 0.370 4.540 4.170 0.000 0.000 0.309 57 I C 0.789 176.913 176.117 0.012 0.000 1.001 57 I CA 0.207 61.557 61.300 0.083 0.000 1.129 57 I CB 1.992 40.021 38.000 0.049 0.000 1.308 57 I HN 0.363 nan 8.210 nan 0.000 0.466 58 V N 3.101 123.009 119.914 -0.009 0.000 3.379 58 V HA 0.150 4.270 4.120 0.000 0.000 0.249 58 V C 1.442 177.479 176.094 -0.095 0.000 1.184 58 V CA 0.195 62.471 62.300 -0.039 0.000 1.106 58 V CB -0.459 31.356 31.823 -0.014 0.000 0.826 58 V HN 0.802 nan 8.190 nan 0.000 0.465 59 L N -0.497 120.646 121.223 -0.134 0.000 5.121 59 L HA -0.504 3.836 4.340 0.000 0.000 0.402 59 L C 1.846 178.649 176.870 -0.111 0.000 0.826 59 L CA 1.599 56.326 54.840 -0.189 0.000 2.021 59 L CB -1.786 40.092 42.059 -0.303 0.000 1.272 59 L HN 0.699 nan 8.230 nan 0.000 0.617 60 E N -0.011 120.148 120.200 -0.067 0.000 4.109 60 E HA -0.389 3.961 4.350 0.000 0.000 0.206 60 E C 0.541 177.118 176.600 -0.039 0.000 1.281 60 E CA 2.144 58.520 56.400 -0.040 0.000 2.179 60 E CB -1.151 28.531 29.700 -0.029 0.000 1.884 60 E HN 1.328 nan 8.360 nan 0.000 0.280 61 L N -3.267 117.933 121.223 -0.038 0.000 0.584 61 L HA -0.044 4.296 4.340 0.000 0.000 0.356 61 L C -2.712 174.122 176.870 -0.060 0.000 0.987 61 L CA 0.733 55.551 54.840 -0.036 0.000 1.223 61 L CB -2.512 39.518 42.059 -0.048 0.000 0.010 61 L HN 0.500 nan 8.230 nan 0.000 0.091 62 P HA 0.179 nan 4.420 nan 0.000 0.306 62 P C 0.232 177.411 177.300 -0.202 0.000 1.301 62 P CA 1.011 64.036 63.100 -0.126 0.000 0.744 62 P CB 0.108 31.720 31.700 -0.147 0.000 1.400 63 D N -2.894 117.402 120.400 -0.174 0.000 2.945 63 D HA -0.148 4.492 4.640 0.000 0.000 0.225 63 D C 0.936 177.186 176.300 -0.083 0.000 1.158 63 D CA 1.550 55.462 54.000 -0.147 0.000 0.805 63 D CB -1.901 38.740 40.800 -0.263 0.000 1.098 63 D HN 0.778 nan 8.370 nan 0.000 0.426 64 G N -0.610 108.149 108.800 -0.067 0.000 2.393 64 G HA2 -0.397 3.563 3.960 0.000 0.000 0.304 64 G HA3 -0.397 3.563 3.960 0.000 0.000 0.304 64 G C 0.548 175.431 174.900 -0.027 0.000 0.977 64 G CA 1.328 46.405 45.100 -0.039 0.000 0.803 64 G HN 0.592 nan 8.290 nan 0.000 0.511 65 Q N -0.784 118.996 119.800 -0.034 0.000 2.225 65 Q HA 0.651 4.991 4.340 0.000 0.000 0.177 65 Q C 0.077 176.072 176.000 -0.008 0.000 1.073 65 Q CA -0.070 55.730 55.803 -0.005 0.000 1.134 65 Q CB 0.905 29.657 28.738 0.023 0.000 1.210 65 Q HN 0.229 nan 8.270 nan 0.000 0.599 66 S N 0.305 116.007 115.700 0.003 0.000 2.465 66 S HA 0.252 4.722 4.470 0.000 0.000 0.186 66 S C -1.126 173.473 174.600 -0.000 0.000 0.839 66 S CA -0.427 57.769 58.200 -0.007 0.000 1.037 66 S CB 0.172 63.367 63.200 -0.009 0.000 1.407 66 S HN 0.346 nan 8.310 nan 0.000 0.396 67 L N 4.894 126.114 121.223 -0.005 0.000 2.265 67 L HA 0.477 4.817 4.340 0.000 0.000 0.289 67 L C -2.100 174.756 176.870 -0.023 0.000 1.033 67 L CA -2.210 52.630 54.840 -0.000 0.000 0.814 67 L CB 1.671 43.745 42.059 0.025 0.000 1.203 67 L HN 0.247 nan 8.230 nan 0.000 0.423 68 P HA 0.095 nan 4.420 nan 0.000 0.273 68 P C -0.802 176.482 177.300 -0.028 0.000 1.319 68 P CA -0.141 62.948 63.100 -0.019 0.000 0.885 68 P CB 0.351 32.041 31.700 -0.016 0.000 1.015 69 T N 1.656 116.199 114.554 -0.018 0.000 2.908 69 T HA 0.629 4.979 4.350 0.000 0.000 0.290 69 T C -0.505 174.244 174.700 0.081 0.000 1.034 69 T CA -1.033 61.079 62.100 0.019 0.000 1.010 69 T CB 1.898 70.796 68.868 0.049 0.000 1.068 69 T HN 0.279 nan 8.240 nan 0.000 0.481 70 L N 2.740 124.033 121.223 0.117 0.000 2.343 70 L HA 0.617 4.957 4.340 0.000 0.000 0.278 70 L C -0.060 176.959 176.870 0.249 0.000 0.996 70 L CA -1.258 53.676 54.840 0.157 0.000 0.831 70 L CB 1.511 43.621 42.059 0.085 0.000 1.232 70 L HN 0.785 nan 8.230 nan 0.000 0.413 71 V N 6.170 126.270 119.914 0.309 0.000 2.509 71 V HA 0.030 4.150 4.120 0.000 0.000 0.297 71 V C 0.983 177.186 176.094 0.182 0.000 1.014 71 V CA 0.671 63.125 62.300 0.258 0.000 1.127 71 V CB 0.812 32.853 31.823 0.364 0.000 0.925 71 V HN 1.016 nan 8.190 nan 0.000 0.480 72 R N 4.128 124.692 120.500 0.107 0.000 2.437 72 R HA 0.374 4.714 4.340 0.000 0.000 0.257 72 R C 0.308 176.656 176.300 0.081 0.000 0.927 72 R CA 0.079 56.260 56.100 0.135 0.000 1.078 72 R CB 0.188 30.592 30.300 0.173 0.000 1.161 72 R HN 0.895 nan 8.270 nan 0.000 0.529 73 Q N -0.075 119.730 119.800 0.008 0.000 2.774 73 Q HA 0.153 4.493 4.340 0.000 0.000 0.232 73 Q C -2.121 173.815 176.000 -0.107 0.000 0.985 73 Q CA -0.501 55.292 55.803 -0.016 0.000 1.058 73 Q CB 2.053 30.801 28.738 0.017 0.000 1.789 73 Q HN 0.023 nan 8.270 nan 0.000 0.487 74 V N 3.736 123.585 119.914 -0.108 0.000 2.409 74 V HA 0.382 4.502 4.120 0.000 0.000 0.290 74 V C -0.544 175.489 176.094 -0.101 0.000 1.017 74 V CA -0.647 61.543 62.300 -0.183 0.000 0.841 74 V CB 1.618 33.274 31.823 -0.279 0.000 1.003 74 V HN 0.704 nan 8.190 nan 0.000 0.426 75 N N 5.808 124.460 118.700 -0.079 0.000 2.521 75 N HA 0.419 5.159 4.740 0.000 0.000 0.236 75 N C -0.318 175.160 175.510 -0.052 0.000 1.067 75 N CA -0.431 52.587 53.050 -0.054 0.000 0.939 75 N CB 0.877 39.332 38.487 -0.054 0.000 1.201 75 N HN 0.675 nan 8.380 nan 0.000 0.511 76 L N -0.079 121.118 121.223 -0.044 0.000 2.334 76 L HA 0.537 4.877 4.340 0.000 0.000 0.277 76 L C -0.043 176.813 176.870 -0.022 0.000 1.075 76 L CA -0.995 53.826 54.840 -0.031 0.000 0.804 76 L CB 0.990 43.040 42.059 -0.015 0.000 1.174 76 L HN 0.337 nan 8.230 nan 0.000 0.438 77 D N 2.594 122.984 120.400 -0.017 0.000 2.336 77 D HA 0.113 4.753 4.640 0.000 0.000 0.249 77 D C 0.826 177.121 176.300 -0.009 0.000 1.213 77 D CA -0.523 53.468 54.000 -0.014 0.000 0.870 77 D CB 1.143 41.936 40.800 -0.011 0.000 1.076 77 D HN 0.483 nan 8.370 nan 0.000 0.483 78 K N 3.526 123.920 120.400 -0.010 0.000 2.030 78 K HA -0.316 4.004 4.320 0.000 0.000 0.222 78 K C 1.851 178.449 176.600 -0.003 0.000 1.056 78 K CA 1.567 57.850 56.287 -0.007 0.000 0.957 78 K CB -0.552 31.942 32.500 -0.009 0.000 0.727 78 K HN 0.574 nan 8.250 nan 0.000 0.452 79 R N 0.960 121.458 120.500 -0.004 0.000 2.119 79 R HA -0.169 4.171 4.340 0.000 0.000 0.246 79 R C 1.780 178.081 176.300 0.002 0.000 1.146 79 R CA 2.042 58.142 56.100 -0.001 0.000 0.962 79 R CB 0.040 30.338 30.300 -0.002 0.000 0.863 79 R HN 0.301 nan 8.270 nan 0.000 0.442 80 R N 0.004 120.506 120.500 0.003 0.000 2.543 80 R HA 0.130 4.470 4.340 0.000 0.000 0.323 80 R C -0.413 175.893 176.300 0.010 0.000 1.002 80 R CA 0.142 56.246 56.100 0.007 0.000 1.106 80 R CB 0.281 30.585 30.300 0.007 0.000 1.280 80 R HN 0.153 nan 8.270 nan 0.000 0.549 81 R N 1.038 121.543 120.500 0.008 0.000 2.879 81 R HA -0.252 4.088 4.340 0.000 0.000 0.241 81 R C -0.883 175.429 176.300 0.018 0.000 0.845 81 R CA 0.730 56.837 56.100 0.012 0.000 0.599 81 R CB -1.334 28.975 30.300 0.015 0.000 1.213 81 R HN 0.278 nan 8.270 nan 0.000 0.510 82 R N 1.650 122.158 120.500 0.013 0.000 2.867 82 R HA 0.679 5.019 4.340 0.000 0.000 0.268 82 R C -2.803 173.496 176.300 -0.000 0.000 1.014 82 R CA -2.433 53.676 56.100 0.016 0.000 0.946 82 R CB 1.696 32.004 30.300 0.013 0.000 1.208 82 R HN 0.227 nan 8.270 nan 0.000 0.477 83 P HA 0.244 nan 4.420 nan 0.000 0.293 83 P C -0.923 176.333 177.300 -0.073 0.000 1.300 83 P CA -0.223 62.841 63.100 -0.060 0.000 0.792 83 P CB 1.325 32.969 31.700 -0.094 0.000 0.925 84 E N 1.526 121.689 120.200 -0.061 0.000 2.447 84 E HA 0.048 4.398 4.350 0.000 0.000 0.204 84 E C 0.048 176.646 176.600 -0.004 0.000 0.977 84 E CA 0.120 56.500 56.400 -0.033 0.000 0.950 84 E CB 0.401 30.094 29.700 -0.011 0.000 0.975 84 E HN 0.434 nan 8.360 nan 0.000 0.496 85 H N 0.203 119.160 119.070 -0.188 0.000 3.129 85 H HA 0.315 4.871 4.556 0.000 0.000 0.342 85 H C -1.890 173.246 175.328 -0.320 0.000 1.092 85 H CA -0.569 55.349 56.048 -0.217 0.000 1.310 85 H CB 1.818 31.495 29.762 -0.141 0.000 1.932 85 H HN -0.037 nan 8.280 nan 0.000 0.507 86 V N 4.734 124.240 119.914 -0.681 0.000 2.715 86 V HA 0.365 4.485 4.120 0.000 0.000 0.310 86 V C -0.447 175.208 176.094 -0.731 0.000 1.054 86 V CA -0.764 61.096 62.300 -0.733 0.000 0.928 86 V CB 2.050 33.171 31.823 -1.171 0.000 1.007 86 V HN 0.755 nan 8.190 nan 0.000 0.437 87 D N 2.462 122.507 120.400 -0.591 0.000 2.542 87 D HA 0.388 5.028 4.640 0.000 0.000 0.252 87 D C -1.209 174.754 176.300 -0.562 0.000 1.222 87 D CA -0.205 53.528 54.000 -0.446 0.000 0.895 87 D CB 1.603 42.399 40.800 -0.007 0.000 1.207 87 D HN 0.278 nan 8.370 nan 0.000 0.558 88 F N 1.371 121.175 119.950 -0.243 0.000 2.411 88 F HA 0.290 4.817 4.527 0.000 0.000 0.355 88 F C 0.511 176.172 175.800 -0.233 0.000 1.117 88 F CA -1.107 56.802 58.000 -0.152 0.000 1.139 88 F CB 1.209 40.168 39.000 -0.068 0.000 1.120 88 F HN 0.276 nan 8.300 nan 0.000 0.493 89 F N 4.612 124.479 119.950 -0.138 0.000 2.421 89 F HA 0.457 4.984 4.527 0.000 0.000 0.358 89 F C -0.189 175.602 175.800 -0.015 0.000 1.115 89 F CA -1.059 56.844 58.000 -0.162 0.000 1.160 89 F CB 0.528 39.501 39.000 -0.045 0.000 1.123 89 F HN 0.090 nan 8.300 nan 0.000 0.508 90 V N 7.200 127.261 119.914 0.246 0.000 2.585 90 V HA -0.034 4.086 4.120 0.000 0.000 0.296 90 V C 0.465 176.393 176.094 -0.278 0.000 1.035 90 V CA -0.277 62.032 62.300 0.015 0.000 1.084 90 V CB 0.704 32.597 31.823 0.117 0.000 0.953 90 V HN 0.508 nan 8.190 nan 0.000 0.483 91 L N 4.589 125.669 121.223 -0.239 0.000 2.416 91 L HA 0.783 5.123 4.340 0.000 0.000 0.262 91 L C 0.258 177.063 176.870 -0.109 0.000 1.093 91 L CA 0.274 54.949 54.840 -0.275 0.000 0.801 91 L CB 1.456 43.398 42.059 -0.196 0.000 1.191 91 L HN 0.976 nan 8.230 nan 0.000 0.459 92 S N -1.514 114.137 115.700 -0.081 0.000 2.680 92 S HA 0.161 4.631 4.470 0.000 0.000 0.284 92 S C -1.543 173.060 174.600 0.004 0.000 1.055 92 S CA -1.214 56.985 58.200 -0.001 0.000 0.849 92 S CB 0.451 63.697 63.200 0.076 0.000 1.068 92 S HN 0.599 nan 8.310 nan 0.000 0.453 93 D N 1.643 122.052 120.400 0.016 0.000 2.661 93 D HA 0.303 4.943 4.640 0.000 0.000 0.283 93 D C 0.250 176.569 176.300 0.033 0.000 1.470 93 D CA 0.793 54.804 54.000 0.017 0.000 1.126 93 D CB -0.893 39.917 40.800 0.017 0.000 1.145 93 D HN 0.805 nan 8.370 nan 0.000 0.572 94 E N 0.321 120.536 120.200 0.023 0.000 3.097 94 E HA 0.137 4.487 4.350 0.000 0.000 0.325 94 E C -3.239 173.376 176.600 0.026 0.000 1.093 94 E CA -1.749 54.673 56.400 0.038 0.000 0.893 94 E CB 0.262 30.004 29.700 0.070 0.000 1.209 94 E HN 0.096 nan 8.360 nan 0.000 0.462 95 P HA -0.000 nan 4.420 nan 0.000 0.260 95 P C -0.403 176.923 177.300 0.044 0.000 1.185 95 P CA 0.027 63.142 63.100 0.025 0.000 0.763 95 P CB 0.687 32.402 31.700 0.025 0.000 0.776 96 V N 3.822 123.756 119.914 0.033 0.000 2.588 96 V HA 0.204 4.324 4.120 0.000 0.000 0.304 96 V C 0.520 176.649 176.094 0.058 0.000 1.042 96 V CA -0.760 61.586 62.300 0.077 0.000 0.877 96 V CB 1.824 33.654 31.823 0.011 0.000 0.996 96 V HN 0.399 nan 8.190 nan 0.000 0.425 97 E N 3.964 124.208 120.200 0.073 0.000 2.408 97 E HA 0.593 4.943 4.350 0.000 0.000 0.259 97 E C -0.111 176.483 176.600 -0.009 0.000 1.110 97 E CA 0.236 56.635 56.400 -0.002 0.000 0.929 97 E CB 0.758 30.439 29.700 -0.032 0.000 0.971 97 E HN 0.699 nan 8.360 nan 0.000 0.438 98 M N -0.557 118.972 119.600 -0.119 0.000 3.118 98 M HA 0.373 4.853 4.480 0.000 0.000 0.276 98 M C -1.795 174.372 176.300 -0.222 0.000 1.099 98 M CA -0.799 54.446 55.300 -0.092 0.000 0.802 98 M CB 1.119 33.744 32.600 0.043 0.000 1.618 98 M HN 0.304 nan 8.290 nan 0.000 0.535 99 Y N 0.519 120.878 120.300 0.098 0.000 2.335 99 Y HA 0.686 5.236 4.550 -0.000 0.000 0.338 99 Y C -0.586 175.425 175.900 0.185 0.000 0.977 99 Y CA -0.780 57.398 58.100 0.131 0.000 1.114 99 Y CB 2.128 40.675 38.460 0.146 0.000 1.182 99 Y HN 0.455 nan 8.280 nan 0.000 0.463 100 V N 6.538 126.576 119.914 0.207 0.000 2.347 100 V HA 0.330 4.450 4.120 0.000 0.000 0.280 100 V C -2.008 174.060 176.094 -0.044 0.000 1.021 100 V CA -2.319 60.023 62.300 0.072 0.000 0.847 100 V CB 1.228 33.089 31.823 0.065 0.000 0.990 100 V HN 0.594 nan 8.190 nan 0.000 0.444 101 P HA 0.083 nan 4.420 nan 0.000 0.269 101 P C -0.773 176.473 177.300 -0.089 0.000 1.211 101 P CA 0.036 62.926 63.100 -0.351 0.000 0.781 101 P CB 1.111 32.490 31.700 -0.535 0.000 0.877 102 L N 2.077 123.234 121.223 -0.111 0.000 2.331 102 L HA 0.453 4.793 4.340 0.000 0.000 0.275 102 L C 0.936 177.709 176.870 -0.162 0.000 1.022 102 L CA -0.852 53.952 54.840 -0.060 0.000 0.812 102 L CB 1.264 43.308 42.059 -0.026 0.000 1.257 102 L HN 0.192 nan 8.230 nan 0.000 0.435 103 R N 3.009 123.483 120.500 -0.043 0.000 2.477 103 R HA 0.376 4.716 4.340 0.000 0.000 0.285 103 R C -0.748 175.612 176.300 0.100 0.000 1.415 103 R CA -0.419 55.618 56.100 -0.105 0.000 1.446 103 R CB 0.025 30.200 30.300 -0.209 0.000 1.110 103 R HN 0.432 nan 8.270 nan 0.000 0.590 104 F N 1.031 120.953 119.950 -0.047 0.000 2.602 104 F HA 0.144 4.671 4.527 0.000 0.000 0.367 104 F C 1.143 176.918 175.800 -0.042 0.000 1.126 104 F CA -0.030 57.952 58.000 -0.029 0.000 1.321 104 F CB 0.717 39.702 39.000 -0.026 0.000 1.094 104 F HN 0.021 nan 8.300 nan 0.000 0.594 105 V N 0.664 120.674 119.914 0.159 0.000 3.221 105 V HA 0.710 4.830 4.120 0.000 0.000 0.299 105 V C 0.107 176.226 176.094 0.041 0.000 1.594 105 V CA 0.408 62.751 62.300 0.072 0.000 1.036 105 V CB 1.543 33.388 31.823 0.038 0.000 1.107 105 V HN 0.951 nan 8.190 nan 0.000 0.476 106 G N 0.597 109.411 108.800 0.023 0.000 2.475 106 G HA2 0.186 4.146 3.960 0.000 0.000 0.198 106 G HA3 0.186 4.146 3.960 0.000 0.000 0.198 106 G C 0.745 175.649 174.900 0.006 0.000 2.226 106 G CA 1.428 46.534 45.100 0.011 0.000 1.626 106 G HN 2.298 nan 8.290 nan 0.000 0.534 107 T N -3.529 111.028 114.554 0.004 0.000 7.064 107 T HA -0.078 4.272 4.350 0.000 0.000 0.290 107 T C -0.151 174.547 174.700 -0.003 0.000 2.132 107 T CA 1.332 63.433 62.100 0.002 0.000 3.639 107 T CB -1.939 66.930 68.868 0.001 0.000 0.997 107 T HN 1.124 nan 8.240 nan 0.000 0.236 108 P HA 0.436 nan 4.420 nan 0.000 0.215 108 P C 1.131 178.420 177.300 -0.018 0.000 1.157 108 P CA 2.211 65.304 63.100 -0.011 0.000 0.859 108 P CB -0.623 31.070 31.700 -0.012 0.000 0.786 109 A N -1.126 121.677 122.820 -0.029 0.000 3.232 109 A HA 0.223 4.543 4.320 0.000 0.000 0.238 109 A C 0.766 178.324 177.584 -0.043 0.000 1.344 109 A CA 0.814 52.822 52.037 -0.049 0.000 0.875 109 A CB -2.331 16.644 19.000 -0.042 0.000 1.070 109 A HN 0.968 nan 8.150 nan 0.000 0.653 110 G N -1.545 107.236 108.800 -0.033 0.000 3.350 110 G HA2 0.264 4.224 3.960 0.000 0.000 0.646 110 G HA3 0.264 4.224 3.960 0.000 0.000 0.646 110 G C 1.127 176.014 174.900 -0.022 0.000 0.929 110 G CA 0.664 45.748 45.100 -0.026 0.000 1.073 110 G HN 2.504 nan 8.290 nan 0.000 0.543 111 V N -0.934 118.970 119.914 -0.016 0.000 5.827 111 V HA -0.292 3.828 4.120 0.000 0.000 0.194 111 V C 1.582 177.667 176.094 -0.014 0.000 0.697 111 V CA 2.021 64.313 62.300 -0.013 0.000 0.531 111 V CB -2.093 29.722 31.823 -0.013 0.000 0.266 111 V HN 2.069 nan 8.190 nan 0.000 0.447 112 R N 2.543 123.036 120.500 -0.013 0.000 3.444 112 R HA 0.598 4.938 4.340 0.000 0.000 0.171 112 R C 1.145 177.439 176.300 -0.010 0.000 0.726 112 R CA 1.008 57.101 56.100 -0.012 0.000 1.330 112 R CB -1.290 29.005 30.300 -0.009 0.000 0.626 112 R HN 2.449 nan 8.270 nan 0.000 0.480 113 A N -2.275 120.541 122.820 -0.007 0.000 6.366 113 A HA -0.077 4.243 4.320 0.000 0.000 0.248 113 A C 1.706 179.285 177.584 -0.007 0.000 2.181 113 A CA 1.553 53.586 52.037 -0.006 0.000 0.702 113 A CB -1.940 17.056 19.000 -0.006 0.000 1.003 113 A HN 1.464 nan 8.150 nan 0.000 0.367 114 G N 0.010 108.806 108.800 -0.007 0.000 2.728 114 G HA2 0.089 4.049 3.960 0.000 0.000 0.224 114 G HA3 0.089 4.049 3.960 0.000 0.000 0.224 114 G C 1.710 176.604 174.900 -0.010 0.000 1.139 114 G CA 1.919 47.015 45.100 -0.007 0.000 0.761 114 G HN 2.628 nan 8.290 nan 0.000 0.621 115 G N -0.017 108.776 108.800 -0.012 0.000 2.148 115 G HA2 0.301 4.261 3.960 0.000 0.000 0.275 115 G HA3 0.301 4.261 3.960 0.000 0.000 0.275 115 G C -0.004 174.883 174.900 -0.021 0.000 0.979 115 G CA -0.126 44.964 45.100 -0.016 0.000 1.154 115 G HN 0.383 nan 8.290 nan 0.000 0.377 116 V N 4.514 124.414 119.914 -0.024 0.000 2.904 116 V HA 0.147 4.267 4.120 0.000 0.000 0.305 116 V C 1.567 177.632 176.094 -0.048 0.000 1.067 116 V CA -0.692 61.591 62.300 -0.028 0.000 1.044 116 V CB 1.571 33.381 31.823 -0.021 0.000 1.050 116 V HN 0.671 nan 8.190 nan 0.000 0.475 117 L N 1.237 122.428 121.223 -0.054 0.000 2.068 117 L HA 0.176 4.516 4.340 0.000 0.000 0.204 117 L C 0.592 177.380 176.870 -0.137 0.000 1.076 117 L CA 0.650 55.429 54.840 -0.101 0.000 0.753 117 L CB -1.811 40.204 42.059 -0.073 0.000 0.910 117 L HN 0.720 nan 8.230 nan 0.000 0.439 118 Q N 1.561 121.317 119.800 -0.073 0.000 3.158 118 Q HA -0.224 4.116 4.340 0.000 0.000 0.037 118 Q C 0.127 176.077 176.000 -0.084 0.000 1.668 118 Q CA 1.609 57.374 55.803 -0.063 0.000 0.277 118 Q CB -1.353 27.341 28.738 -0.073 0.000 0.584 118 Q HN 0.939 nan 8.270 nan 0.000 0.322 119 E N 2.061 122.284 120.200 0.038 0.000 2.674 119 E HA 0.342 4.692 4.350 0.000 0.000 0.240 119 E C -0.130 176.503 176.600 0.056 0.000 1.213 119 E CA -0.734 55.775 56.400 0.181 0.000 1.357 119 E CB 0.316 30.234 29.700 0.363 0.000 1.467 119 E HN 0.361 nan 8.360 nan 0.000 0.448 120 I N 4.482 124.986 120.570 -0.109 0.000 2.576 120 I HA 0.044 4.214 4.170 0.000 0.000 0.288 120 I C -0.062 175.798 176.117 -0.428 0.000 1.126 120 I CA 0.596 61.659 61.300 -0.395 0.000 1.362 120 I CB -1.956 35.724 38.000 -0.534 0.000 1.419 120 I HN 0.526 nan 8.210 nan 0.000 0.533 121 H N 4.959 124.093 119.070 0.106 0.000 4.632 121 H HA -0.167 4.389 4.556 0.000 0.000 0.265 121 H C 0.562 175.965 175.328 0.126 0.000 0.564 121 H CA 0.334 56.444 56.048 0.104 0.000 0.711 121 H CB -0.431 29.395 29.762 0.108 0.000 0.989 121 H HN 0.706 nan 8.280 nan 0.000 0.308 122 R N -0.112 120.492 120.500 0.172 0.000 2.541 122 R HA 0.357 4.697 4.340 0.000 0.000 0.332 122 R C -0.291 176.021 176.300 0.020 0.000 0.951 122 R CA 0.022 56.114 56.100 -0.013 0.000 1.136 122 R CB 0.905 31.137 30.300 -0.113 0.000 1.449 122 R HN 0.297 nan 8.270 nan 0.000 0.531 123 D N 0.155 120.631 120.400 0.127 0.000 2.666 123 D HA 0.557 5.197 4.640 0.000 0.000 0.252 123 D C -0.996 175.426 176.300 0.203 0.000 1.143 123 D CA -0.640 53.465 54.000 0.174 0.000 1.096 123 D CB 1.443 42.369 40.800 0.211 0.000 1.260 123 D HN -0.029 nan 8.370 nan 0.000 0.633 124 I N 1.087 121.817 120.570 0.266 0.000 2.784 124 I HA 0.123 4.293 4.170 0.000 0.000 0.274 124 I C -2.025 174.135 176.117 0.073 0.000 1.578 124 I CA -0.431 60.962 61.300 0.156 0.000 1.200 124 I CB 0.389 38.462 38.000 0.121 0.000 1.592 124 I HN 0.214 nan 8.210 nan 0.000 0.409 125 L N 8.873 130.055 121.223 -0.067 0.000 2.540 125 L HA 0.590 4.930 4.340 0.000 0.000 0.276 125 L C -0.539 176.242 176.870 -0.150 0.000 1.212 125 L CA 0.762 55.394 54.840 -0.348 0.000 0.893 125 L CB 0.582 42.401 42.059 -0.400 0.000 1.138 125 L HN 0.632 nan 8.230 nan 0.000 0.491 126 V N 2.303 122.134 119.914 -0.138 0.000 2.817 126 V HA 0.452 4.572 4.120 0.000 0.000 0.303 126 V C -0.590 175.475 176.094 -0.049 0.000 1.151 126 V CA -1.189 61.077 62.300 -0.058 0.000 0.929 126 V CB 1.342 33.156 31.823 -0.015 0.000 1.030 126 V HN 0.820 nan 8.190 nan 0.000 0.427 127 K N 2.677 123.059 120.400 -0.030 0.000 2.297 127 K HA 0.755 5.075 4.320 0.000 0.000 0.286 127 K C -0.916 175.681 176.600 -0.005 0.000 1.053 127 K CA -0.158 56.120 56.287 -0.014 0.000 0.940 127 K CB 1.519 34.016 32.500 -0.005 0.000 1.019 127 K HN 0.859 nan 8.250 nan 0.000 0.475 128 V N 2.321 122.234 119.914 -0.002 0.000 3.181 128 V HA 0.518 4.638 4.120 0.000 0.000 0.307 128 V C -1.497 174.596 176.094 -0.003 0.000 1.310 128 V CA -0.531 61.768 62.300 -0.001 0.000 1.067 128 V CB 2.489 34.312 31.823 -0.001 0.000 1.081 128 V HN 0.998 nan 8.190 nan 0.000 0.453 129 S N 1.605 117.302 115.700 -0.006 0.000 2.537 129 S HA 0.636 5.106 4.470 0.000 0.000 0.301 129 S C -2.277 172.312 174.600 -0.017 0.000 1.092 129 S CA -1.251 56.943 58.200 -0.010 0.000 1.048 129 S CB 1.657 64.854 63.200 -0.005 0.000 1.053 129 S HN 0.547 nan 8.310 nan 0.000 0.501 130 P HA -0.134 nan 4.420 nan 0.000 0.216 130 P C 1.400 178.689 177.300 -0.019 0.000 1.153 130 P CA 1.322 64.403 63.100 -0.032 0.000 0.858 130 P CB 0.038 31.712 31.700 -0.043 0.000 0.789 131 R N -0.334 120.157 120.500 -0.015 0.000 2.113 131 R HA -0.150 4.190 4.340 0.000 0.000 0.244 131 R C 0.450 176.741 176.300 -0.015 0.000 1.142 131 R CA 1.832 57.924 56.100 -0.013 0.000 0.953 131 R CB -1.036 29.258 30.300 -0.010 0.000 0.860 131 R HN 0.426 nan 8.270 nan 0.000 0.438 132 N N 0.038 118.729 118.700 -0.015 0.000 2.886 132 N HA 0.242 4.982 4.740 0.000 0.000 0.285 132 N C -1.059 174.441 175.510 -0.018 0.000 1.706 132 N CA -0.181 52.858 53.050 -0.019 0.000 0.904 132 N CB 0.448 38.925 38.487 -0.017 0.000 1.224 132 N HN 0.041 nan 8.380 nan 0.000 0.488 133 I N 1.524 122.086 120.570 -0.014 0.000 2.291 133 I HA 0.258 4.428 4.170 0.000 0.000 0.292 133 I C -1.546 174.561 176.117 -0.015 0.000 1.064 133 I CA -1.890 59.408 61.300 -0.003 0.000 1.269 133 I CB 0.452 38.461 38.000 0.015 0.000 1.418 133 I HN 0.221 nan 8.210 nan 0.000 0.485 134 P HA -0.003 nan 4.420 nan 0.000 0.268 134 P C -0.022 177.241 177.300 -0.063 0.000 1.208 134 P CA -0.059 62.993 63.100 -0.079 0.000 0.777 134 P CB 0.721 32.387 31.700 -0.058 0.000 0.875 135 E N 1.330 121.408 120.200 -0.203 0.000 2.481 135 E HA 0.265 4.615 4.350 0.000 0.000 0.198 135 E C -0.222 176.385 176.600 0.012 0.000 1.027 135 E CA -0.461 55.880 56.400 -0.098 0.000 0.900 135 E CB -0.259 29.302 29.700 -0.230 0.000 0.993 135 E HN 0.431 nan 8.360 nan 0.000 0.482 136 F N -1.501 118.470 119.950 0.034 0.000 2.892 136 F HA 0.371 4.898 4.527 0.000 0.000 0.334 136 F C -2.198 173.606 175.800 0.006 0.000 1.131 136 F CA -1.735 56.263 58.000 -0.002 0.000 0.896 136 F CB 0.232 39.223 39.000 -0.014 0.000 1.396 136 F HN -0.199 nan 8.300 nan 0.000 0.458 137 I N 1.766 122.555 120.570 0.365 0.000 2.498 137 I HA 0.336 4.506 4.170 0.000 0.000 0.290 137 I C -0.550 175.707 176.117 0.233 0.000 1.032 137 I CA -0.730 60.725 61.300 0.259 0.000 1.073 137 I CB 2.085 40.172 38.000 0.146 0.000 1.251 137 I HN 0.614 nan 8.210 nan 0.000 0.426 138 E N 4.821 125.152 120.200 0.219 0.000 2.290 138 E HA 0.216 4.566 4.350 0.000 0.000 0.277 138 E C -0.705 175.975 176.600 0.134 0.000 1.035 138 E CA -0.101 56.391 56.400 0.152 0.000 0.873 138 E CB 1.501 31.282 29.700 0.135 0.000 1.029 138 E HN 0.306 nan 8.360 nan 0.000 0.419 139 V N 4.764 124.768 119.914 0.151 0.000 2.454 139 V HA -0.009 4.111 4.120 0.000 0.000 0.255 139 V C 0.360 176.513 176.094 0.097 0.000 1.009 139 V CA -0.471 61.913 62.300 0.140 0.000 1.149 139 V CB -0.153 31.800 31.823 0.218 0.000 1.418 139 V HN 0.676 nan 8.190 nan 0.000 0.567 140 D N 1.751 122.193 120.400 0.070 0.000 1.761 140 D HA -0.053 4.587 4.640 0.000 0.000 0.299 140 D C 0.659 176.966 176.300 0.010 0.000 1.042 140 D CA 0.892 54.917 54.000 0.042 0.000 0.906 140 D CB -0.270 40.552 40.800 0.037 0.000 1.328 140 D HN 0.534 nan 8.370 nan 0.000 0.486 141 V N -0.241 119.679 119.914 0.010 0.000 4.959 141 V HA -0.163 3.957 4.120 0.000 0.000 0.370 141 V C 1.440 177.527 176.094 -0.011 0.000 0.656 141 V CA 0.382 62.681 62.300 -0.001 0.000 1.480 141 V CB -2.980 28.839 31.823 -0.007 0.000 1.789 141 V HN 0.568 nan 8.190 nan 0.000 0.474 142 S N 1.277 116.975 115.700 -0.005 0.000 2.407 142 S HA -0.131 4.339 4.470 0.000 0.000 0.235 142 S C 1.874 176.467 174.600 -0.013 0.000 1.036 142 S CA 1.484 59.680 58.200 -0.008 0.000 1.013 142 S CB -0.296 62.902 63.200 -0.003 0.000 0.820 142 S HN 1.801 nan 8.310 nan 0.000 0.476 143 G N 1.800 110.593 108.800 -0.012 0.000 2.199 143 G HA2 0.226 4.186 3.960 0.000 0.000 0.207 143 G HA3 0.226 4.186 3.960 0.000 0.000 0.207 143 G C 0.289 175.175 174.900 -0.022 0.000 1.564 143 G CA 0.089 45.181 45.100 -0.014 0.000 1.023 143 G HN 0.722 nan 8.290 nan 0.000 0.445 144 L N -0.519 120.690 121.223 -0.022 0.000 3.601 144 L HA -0.138 4.202 4.340 0.000 0.000 0.469 144 L C 0.032 176.885 176.870 -0.028 0.000 1.294 144 L CA -0.174 54.648 54.840 -0.030 0.000 0.829 144 L CB -1.471 40.557 42.059 -0.051 0.000 1.628 144 L HN 0.531 nan 8.230 nan 0.000 0.868 145 E N 1.120 121.308 120.200 -0.020 0.000 2.324 145 E HA 0.282 4.632 4.350 0.000 0.000 0.271 145 E C 0.739 177.328 176.600 -0.017 0.000 1.028 145 E CA -0.579 55.811 56.400 -0.017 0.000 0.890 145 E CB 0.725 30.417 29.700 -0.012 0.000 1.004 145 E HN 0.239 nan 8.360 nan 0.000 0.431 146 I N 2.462 123.021 120.570 -0.019 0.000 3.383 146 I HA -0.337 3.833 4.170 0.000 0.000 0.345 146 I C 1.297 177.405 176.117 -0.014 0.000 1.097 146 I CA 1.444 62.733 61.300 -0.018 0.000 1.828 146 I CB -0.481 37.510 38.000 -0.015 0.000 1.148 146 I HN 1.011 nan 8.210 nan 0.000 0.428 147 G N 3.935 112.726 108.800 -0.015 0.000 2.182 147 G HA2 -0.192 3.768 3.960 0.000 0.000 0.248 147 G HA3 -0.192 3.768 3.960 0.000 0.000 0.248 147 G C -0.264 174.634 174.900 -0.004 0.000 1.042 147 G CA -0.144 44.951 45.100 -0.008 0.000 0.775 147 G HN 0.762 nan 8.290 nan 0.000 0.501 148 D N -0.224 120.172 120.400 -0.007 0.000 2.457 148 D HA 0.699 5.339 4.640 0.000 0.000 0.240 148 D C -0.430 175.878 176.300 0.014 0.000 1.041 148 D CA -0.099 53.902 54.000 0.002 0.000 0.861 148 D CB 1.939 42.734 40.800 -0.008 0.000 1.394 148 D HN 0.077 nan 8.370 nan 0.000 0.473 149 S N 1.241 116.974 115.700 0.056 0.000 2.571 149 S HA 0.480 4.950 4.470 0.000 0.000 0.284 149 S C -0.529 174.204 174.600 0.221 0.000 1.128 149 S CA -0.664 57.611 58.200 0.126 0.000 0.970 149 S CB 1.784 65.117 63.200 0.222 0.000 1.039 149 S HN 0.340 nan 8.310 nan 0.000 0.485 150 L N 2.513 123.869 121.223 0.221 0.000 2.313 150 L HA 0.708 5.048 4.340 0.000 0.000 0.268 150 L C -0.698 176.555 176.870 0.639 0.000 1.010 150 L CA -0.406 54.620 54.840 0.309 0.000 0.814 150 L CB 1.695 43.820 42.059 0.109 0.000 1.304 150 L HN 0.816 nan 8.230 nan 0.000 0.441 151 H N 0.671 119.756 119.070 0.026 0.000 4.584 151 H HA 0.560 5.116 4.556 0.000 0.000 0.369 151 H C 0.313 175.678 175.328 0.063 0.000 1.248 151 H CA 0.373 56.451 56.048 0.049 0.000 0.619 151 H CB 0.095 29.882 29.762 0.042 0.000 1.195 151 H HN 0.559 nan 8.280 nan 0.000 0.659 152 A N 0.214 123.165 122.820 0.219 0.000 2.134 152 A HA 0.122 4.442 4.320 0.000 0.000 0.223 152 A C 1.984 179.624 177.584 0.093 0.000 1.738 152 A CA 1.475 53.591 52.037 0.131 0.000 0.722 152 A CB -1.111 17.955 19.000 0.109 0.000 1.346 152 A HN 0.590 nan 8.150 nan 0.000 0.557 153 S N 1.631 117.375 115.700 0.074 0.000 2.692 153 S HA -0.417 4.053 4.470 0.000 0.000 0.347 153 S C 1.165 175.785 174.600 0.034 0.000 1.359 153 S CA 2.417 60.641 58.200 0.039 0.000 1.123 153 S CB -1.781 61.429 63.200 0.017 0.000 1.261 153 S HN 0.661 nan 8.310 nan 0.000 0.445 154 D N 3.014 123.437 120.400 0.038 0.000 1.852 154 D HA 0.243 4.883 4.640 0.000 0.000 0.277 154 D C 0.630 176.960 176.300 0.050 0.000 1.056 154 D CA 0.457 54.478 54.000 0.035 0.000 0.962 154 D CB -0.857 39.966 40.800 0.039 0.000 1.390 154 D HN 0.445 nan 8.370 nan 0.000 0.518 155 L N 0.671 121.934 121.223 0.067 0.000 4.675 155 L HA -0.271 4.069 4.340 0.000 0.000 0.582 155 L C 1.209 178.115 176.870 0.061 0.000 0.971 155 L CA -0.354 54.531 54.840 0.075 0.000 0.471 155 L CB -0.238 41.876 42.059 0.092 0.000 0.347 155 L HN 0.177 nan 8.230 nan 0.000 1.167 156 K N 2.784 123.220 120.400 0.060 0.000 2.117 156 K HA -0.156 4.164 4.320 0.000 0.000 0.215 156 K C 0.407 177.033 176.600 0.044 0.000 1.053 156 K CA 1.327 57.644 56.287 0.050 0.000 0.935 156 K CB -0.254 32.280 32.500 0.056 0.000 0.719 156 K HN 0.475 nan 8.250 nan 0.000 0.460 157 L N -0.719 120.534 121.223 0.050 0.000 3.295 157 L HA -0.150 4.190 4.340 0.000 0.000 0.686 157 L C -2.277 174.610 176.870 0.028 0.000 1.088 157 L CA -0.082 54.782 54.840 0.040 0.000 1.255 157 L CB -2.246 39.834 42.059 0.035 0.000 1.713 157 L HN 0.131 nan 8.230 nan 0.000 0.868 158 P HA 0.008 nan 4.420 nan 0.000 0.271 158 P C -1.692 175.611 177.300 0.006 0.000 1.212 158 P CA -0.560 62.546 63.100 0.009 0.000 0.788 158 P CB 0.155 31.852 31.700 -0.005 0.000 0.865 159 P HA 0.004 nan 4.420 nan 0.000 0.269 159 P C 1.117 178.415 177.300 -0.002 0.000 1.376 159 P CA 0.861 63.961 63.100 0.000 0.000 0.775 159 P CB -0.440 31.258 31.700 -0.003 0.000 1.345 160 G N -0.800 107.999 108.800 -0.002 0.000 2.499 160 G HA2 0.043 4.003 3.960 0.000 0.000 0.213 160 G HA3 0.043 4.003 3.960 0.000 0.000 0.213 160 G C 0.771 175.672 174.900 0.001 0.000 1.230 160 G CA 0.970 46.068 45.100 -0.003 0.000 0.813 160 G HN 0.182 nan 8.290 nan 0.000 0.542 161 V N -1.178 118.739 119.914 0.004 0.000 6.049 161 V HA 0.336 4.456 4.120 0.000 0.000 0.066 161 V C -0.016 176.084 176.094 0.009 0.000 0.830 161 V CA 0.357 62.661 62.300 0.006 0.000 1.223 161 V CB 0.865 32.690 31.823 0.004 0.000 2.267 161 V HN 0.582 nan 8.190 nan 0.000 0.464 162 E N -0.205 120.001 120.200 0.009 0.000 1.958 162 E HA 0.415 4.765 4.350 0.000 0.000 0.166 162 E C -1.228 175.379 176.600 0.013 0.000 1.340 162 E CA -0.579 55.828 56.400 0.013 0.000 0.910 162 E CB 1.236 30.944 29.700 0.012 0.000 2.030 162 E HN 0.282 nan 8.360 nan 0.000 0.534 163 L N -0.488 120.744 121.223 0.014 0.000 2.874 163 L HA 0.717 5.057 4.340 0.000 0.000 0.229 163 L C 0.603 177.470 176.870 -0.005 0.000 1.200 163 L CA -0.007 54.840 54.840 0.013 0.000 0.976 163 L CB 0.762 42.838 42.059 0.027 0.000 1.887 163 L HN 0.826 nan 8.230 nan 0.000 0.543 164 A N -0.514 122.298 122.820 -0.013 0.000 2.446 164 A HA 0.490 4.810 4.320 0.000 0.000 0.218 164 A C -0.490 177.077 177.584 -0.029 0.000 1.200 164 A CA 0.229 52.247 52.037 -0.031 0.000 1.259 164 A CB -0.225 18.733 19.000 -0.069 0.000 1.136 164 A HN 0.423 nan 8.150 nan 0.000 0.450 165 V N -3.703 116.208 119.914 -0.006 0.000 3.103 165 V HA 0.823 4.943 4.120 0.000 0.000 0.311 165 V C 0.330 176.440 176.094 0.027 0.000 1.322 165 V CA -0.354 61.948 62.300 0.003 0.000 1.063 165 V CB 1.122 32.941 31.823 -0.008 0.000 1.090 165 V HN 0.682 nan 8.190 nan 0.000 0.462 166 S N 1.654 117.376 115.700 0.036 0.000 2.519 166 S HA 0.264 4.734 4.470 0.000 0.000 0.310 166 S C -1.311 173.335 174.600 0.077 0.000 1.201 166 S CA -0.342 57.890 58.200 0.052 0.000 1.179 166 S CB 0.069 63.302 63.200 0.055 0.000 1.104 166 S HN 0.728 nan 8.310 nan 0.000 0.527 167 P HA -0.116 nan 4.420 nan 0.000 0.219 167 P C 0.331 177.727 177.300 0.159 0.000 1.144 167 P CA 1.073 64.232 63.100 0.099 0.000 0.806 167 P CB 0.094 31.833 31.700 0.065 0.000 0.771 168 E N -1.316 118.974 120.200 0.150 0.000 2.476 168 E HA 0.005 4.355 4.350 0.000 0.000 0.191 168 E C 0.856 177.577 176.600 0.201 0.000 1.064 168 E CA 0.067 56.599 56.400 0.221 0.000 0.866 168 E CB -0.368 29.410 29.700 0.129 0.000 0.952 168 E HN 0.264 nan 8.360 nan 0.000 0.492 169 E N 0.241 120.510 120.200 0.116 0.000 2.563 169 E HA 0.012 4.362 4.350 0.000 0.000 0.260 169 E C 0.781 177.181 176.600 -0.335 0.000 1.391 169 E CA 0.478 56.882 56.400 0.007 0.000 1.079 169 E CB 0.693 30.460 29.700 0.111 0.000 0.984 169 E HN 0.037 nan 8.360 nan 0.000 0.563 170 T N 0.380 114.760 114.554 -0.289 0.000 3.538 170 T HA 0.169 4.519 4.350 0.000 0.000 0.204 170 T C 1.136 175.640 174.700 -0.328 0.000 0.870 170 T CA 0.245 62.059 62.100 -0.475 0.000 1.727 170 T CB 0.140 68.845 68.868 -0.273 0.000 1.685 170 T HN 0.522 nan 8.240 nan 0.000 0.454 171 I N -0.395 120.044 120.570 -0.219 0.000 4.677 171 I HA -0.207 3.963 4.170 0.000 0.000 0.044 171 I C 0.516 176.556 176.117 -0.127 0.000 0.627 171 I CA 1.333 62.573 61.300 -0.099 0.000 0.800 171 I CB -1.992 36.030 38.000 0.037 0.000 0.736 171 I HN 0.545 nan 8.210 nan 0.000 0.156 172 A N 0.556 123.299 122.820 -0.128 0.000 2.313 172 A HA 0.977 5.297 4.320 0.000 0.000 0.323 172 A C -0.217 177.301 177.584 -0.111 0.000 1.133 172 A CA 0.716 52.660 52.037 -0.153 0.000 0.847 172 A CB 2.102 21.024 19.000 -0.131 0.000 1.308 172 A HN 1.895 nan 8.150 nan 0.000 0.475 173 A N -1.181 121.575 122.820 -0.108 0.000 2.519 173 A HA 0.552 4.872 4.320 0.000 0.000 0.298 173 A C -1.263 176.277 177.584 -0.074 0.000 0.963 173 A CA 0.058 52.054 52.037 -0.069 0.000 0.624 173 A CB -0.229 18.732 19.000 -0.066 0.000 1.356 173 A HN 1.810 nan 8.150 nan 0.000 0.441 174 V N -0.176 119.708 119.914 -0.050 0.000 3.155 174 V HA 0.964 5.084 4.120 0.000 0.000 0.313 174 V C 0.559 176.633 176.094 -0.034 0.000 1.162 174 V CA 0.149 62.421 62.300 -0.047 0.000 1.048 174 V CB 1.263 33.063 31.823 -0.039 0.000 1.092 174 V HN 2.792 nan 8.190 nan 0.000 0.447 175 V N -3.048 116.849 119.914 -0.028 0.000 2.059 175 V HA 0.119 4.239 4.120 0.000 0.000 0.355 175 V C -3.281 172.802 176.094 -0.019 0.000 1.602 175 V CA -1.216 61.072 62.300 -0.020 0.000 0.862 175 V CB -0.004 31.808 31.823 -0.019 0.000 1.121 175 V HN 0.851 nan 8.190 nan 0.000 0.178 176 P HA 0.454 nan 4.420 nan 0.000 0.304 176 P C -2.787 174.508 177.300 -0.009 0.000 1.385 176 P CA -1.695 61.398 63.100 -0.011 0.000 0.896 176 P CB 1.309 33.004 31.700 -0.010 0.000 0.958 177 P HA -0.162 nan 4.420 nan 0.000 0.257 177 P C 0.393 177.689 177.300 -0.006 0.000 1.144 177 P CA 1.269 64.365 63.100 -0.008 0.000 0.761 177 P CB 0.179 31.875 31.700 -0.007 0.000 0.734 178 E N 1.437 121.634 120.200 -0.006 0.000 3.701 178 E HA -0.163 4.187 4.350 0.000 0.000 0.434 178 E C 0.066 176.664 176.600 -0.004 0.000 0.463 178 E CA 0.516 56.913 56.400 -0.004 0.000 1.552 178 E CB -1.809 27.888 29.700 -0.004 0.000 2.045 178 E HN 0.307 nan 8.360 nan 0.000 0.373 179 D N -0.869 119.528 120.400 -0.005 0.000 3.164 179 D HA -0.191 4.449 4.640 0.000 0.000 0.194 179 D C 0.322 176.620 176.300 -0.003 0.000 1.437 179 D CA 1.965 55.962 54.000 -0.004 0.000 2.125 179 D CB -0.808 39.991 40.800 -0.002 0.000 1.321 179 D HN 0.643 nan 8.370 nan 0.000 0.465 180 V N -0.644 119.268 119.914 -0.003 0.000 3.180 180 V HA 0.106 4.226 4.120 0.000 0.000 0.271 180 V C -1.276 174.817 176.094 -0.002 0.000 1.932 180 V CA -0.406 61.892 62.300 -0.003 0.000 0.958 180 V CB 1.315 33.137 31.823 -0.002 0.000 1.289 180 V HN 0.524 nan 8.190 nan 0.000 0.460 181 E N 2.245 122.444 120.200 -0.002 0.000 0.804 181 E HA -0.280 4.070 4.350 0.000 0.000 0.289 181 E C 0.869 177.468 176.600 -0.001 0.000 0.679 181 E CA 1.438 57.837 56.400 -0.001 0.000 1.015 181 E CB -0.521 29.179 29.700 -0.001 0.000 0.772 181 E HN 0.654 nan 8.360 nan 0.000 0.308 182 K N 1.215 121.614 120.400 -0.002 0.000 3.765 182 K HA -0.270 4.050 4.320 0.000 0.000 0.216 182 K C 0.422 177.021 176.600 -0.002 0.000 0.731 182 K CA 2.812 59.098 56.287 -0.002 0.000 0.732 182 K CB -0.759 31.741 32.500 -0.001 0.000 0.745 182 K HN 0.703 nan 8.250 nan 0.000 0.814 183 L N -4.510 116.713 121.223 -0.001 0.000 2.680 183 L HA 0.640 4.980 4.340 0.000 0.000 0.260 183 L C -0.253 176.617 176.870 -0.001 0.000 0.975 183 L CA -0.073 54.766 54.840 -0.001 0.000 0.920 183 L CB 2.050 44.108 42.059 -0.001 0.000 1.234 183 L HN 0.763 nan 8.230 nan 0.000 0.429 184 A N 1.980 124.800 122.820 -0.001 0.000 4.131 184 A HA -0.011 4.309 4.320 0.000 0.000 0.256 184 A C 0.477 178.060 177.584 -0.000 0.000 2.324 184 A CA 0.699 52.736 52.037 -0.000 0.000 0.795 184 A CB -1.193 17.807 19.000 -0.000 0.000 1.077 184 A HN 1.102 nan 8.150 nan 0.000 0.407 185 E N -0.813 119.387 120.200 -0.000 0.000 2.333 185 E HA 0.138 4.488 4.350 0.000 0.000 0.185 185 E C -0.103 176.497 176.600 -0.000 0.000 1.217 185 E CA 1.868 58.268 56.400 -0.000 0.000 0.426 185 E CB -1.226 28.474 29.700 0.000 0.000 0.743 185 E HN 1.672 nan 8.360 nan 0.000 0.452 186 E N 0.460 120.660 120.200 -0.000 0.000 2.722 186 E HA -0.315 4.035 4.350 0.000 0.000 0.265 186 E C 0.462 177.062 176.600 -0.000 0.000 1.081 186 E CA 2.346 58.746 56.400 -0.000 0.000 0.781 186 E CB -1.336 28.364 29.700 0.000 0.000 1.372 186 E HN 1.378 nan 8.360 nan 0.000 0.423 187 A N -1.671 121.149 122.820 -0.000 0.000 4.276 187 A HA 0.045 4.365 4.320 0.000 0.000 0.265 187 A C 1.339 178.923 177.584 0.000 0.000 2.293 187 A CA 2.364 54.401 52.037 -0.000 0.000 0.772 187 A CB -2.319 16.681 19.000 -0.000 0.000 1.111 187 A HN 2.006 nan 8.150 nan 0.000 0.397 188 A N -2.904 119.916 122.820 0.000 0.000 3.450 188 A HA 0.551 4.871 4.320 0.000 0.000 0.197 188 A C 1.211 178.795 177.584 0.000 0.000 1.272 188 A CA 1.544 53.581 52.037 0.000 0.000 1.245 188 A CB -1.743 17.257 19.000 0.000 0.000 0.858 188 A HN 2.794 nan 8.150 nan 0.000 0.429 189 A N 0.323 123.143 122.820 0.000 0.000 2.330 189 A HA 0.704 5.024 4.320 0.000 0.000 0.327 189 A C -0.479 177.105 177.584 0.000 0.000 1.155 189 A CA -0.070 51.967 52.037 0.000 0.000 0.803 189 A CB 0.958 19.958 19.000 0.000 0.000 1.208 189 A HN 0.449 nan 8.150 nan 0.000 0.477 190 E N 1.803 122.003 120.200 0.000 0.000 2.558 190 E HA 0.335 4.685 4.350 0.000 0.000 0.345 190 E C -0.453 176.147 176.600 0.000 0.000 0.928 190 E CA 0.018 56.418 56.400 0.000 0.000 0.774 190 E CB 1.246 30.947 29.700 0.000 0.000 1.462 190 E HN 1.158 nan 8.360 nan 0.000 0.387 191 V N 0.607 120.522 119.914 0.000 0.000 1.833 191 V HA -0.348 3.772 4.120 0.000 0.000 0.138 191 V C 0.528 176.622 176.094 0.000 0.000 2.187 191 V CA 1.490 63.790 62.300 0.000 0.000 2.872 191 V CB -2.143 29.680 31.823 0.000 0.000 1.324 191 V HN 1.126 nan 8.190 nan 0.000 1.110 192 A N -1.517 121.303 122.820 0.000 0.000 3.838 192 A HA 0.309 4.629 4.320 0.000 0.000 0.181 192 A C 0.495 178.079 177.584 0.000 0.000 2.319 192 A CA 1.220 53.257 52.037 0.000 0.000 1.514 192 A CB -1.387 17.613 19.000 0.000 0.000 0.330 192 A HN 1.881 nan 8.150 nan 0.000 0.572 193 E N -1.677 118.523 120.200 0.000 0.000 2.694 193 E HA -0.186 4.164 4.350 0.000 0.000 0.272 193 E C -1.400 175.200 176.600 -0.000 0.000 1.040 193 E CA 1.356 57.756 56.400 -0.000 0.000 0.809 193 E CB -1.758 27.942 29.700 -0.000 0.000 1.389 193 E HN 0.717 nan 8.360 nan 0.000 0.413 194 P HA 0.228 nan 4.420 nan 0.000 0.386 194 P C -0.798 176.502 177.300 -0.000 0.000 1.462 194 P CA -0.186 62.914 63.100 -0.000 0.000 1.629 194 P CB 0.792 32.492 31.700 -0.000 0.000 1.737 195 E N 0.999 121.199 120.200 0.000 0.000 2.024 195 E HA -0.164 4.186 4.350 0.000 0.000 0.163 195 E C -0.874 175.726 176.600 0.000 0.000 1.490 195 E CA 0.638 57.038 56.400 0.000 0.000 0.586 195 E CB -1.714 27.985 29.700 0.000 0.000 1.041 195 E HN 0.234 nan 8.360 nan 0.000 0.296 196 V N 3.218 123.132 119.914 0.000 0.000 2.809 196 V HA 0.577 4.697 4.120 0.000 0.000 0.290 196 V C -0.993 175.101 176.094 0.000 0.000 1.305 196 V CA -0.053 62.247 62.300 0.000 0.000 0.939 196 V CB 1.477 33.300 31.823 0.000 0.000 1.081 196 V HN 0.483 nan 8.190 nan 0.000 0.439 197 I N 2.929 123.499 120.570 0.000 0.000 2.481 197 I HA 0.303 4.473 4.170 0.000 0.000 0.309 197 I C 0.073 176.190 176.117 0.000 0.000 1.239 197 I CA -0.628 60.672 61.300 0.000 0.000 0.665 197 I CB -1.322 36.679 38.000 0.000 0.000 2.994 197 I HN 0.585 nan 8.210 nan 0.000 0.831 198 K N 2.521 122.921 120.400 0.000 0.000 2.448 198 K HA 0.119 4.439 4.320 0.000 0.000 0.267 198 K C 0.674 177.274 176.600 0.000 0.000 0.974 198 K CA 1.319 57.606 56.287 0.000 0.000 0.900 198 K CB 0.077 32.577 32.500 0.000 0.000 0.936 198 K HN 0.390 nan 8.250 nan 0.000 0.531 199 K N -0.802 119.599 120.400 0.000 0.000 2.549 199 K HA -0.061 4.259 4.320 0.000 0.000 0.246 199 K C -0.203 176.397 176.600 0.000 0.000 1.194 199 K CA 0.412 56.700 56.287 0.000 0.000 0.598 199 K CB -1.548 30.952 32.500 0.000 0.000 2.123 199 K HN 0.963 nan 8.250 nan 0.000 0.534 200 G N 0.000 108.800 108.800 0.000 0.000 5.446 200 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 200 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 200 G CA 0.000 45.100 45.100 0.000 0.000 0.502 200 G HN 0.000 nan 8.290 nan 0.000 0.925