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 3iz6_1_M DATA FIRST_RESID 1 DATA SEQUENCE MSLIAGEEFQ HILRVLNTNV DGKQKIMFAL TSIKGVGRRF SNIVCKKADI DATA SEQUENCE DMNKRAGELS AEEMDRLMAV VHNPRQFKVP DWFLNRKKDY KDGRFSQVVS DATA SEQUENCE NAVDMKLRDD LERLKKIRNH RGLRHYWGVR VRGQHTKTTG RRGKTVGVSK DATA SEQUENCE KR 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 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 S N 0.137 115.840 115.700 0.005 0.000 2.509 2 S HA 1.043 5.513 4.470 -0.000 0.000 0.297 2 S C 0.063 174.664 174.600 0.001 0.000 1.118 2 S CA -0.145 58.056 58.200 0.002 0.000 1.074 2 S CB 0.450 nan 63.200 nan 0.000 1.038 2 S HN 2.598 nan 8.310 nan 0.000 0.498 3 L N 1.937 123.158 121.223 -0.003 0.000 2.342 3 L HA 0.797 5.137 4.340 -0.000 0.000 0.285 3 L C 0.347 177.210 176.870 -0.011 0.000 1.095 3 L CA -0.499 54.337 54.840 -0.007 0.000 0.843 3 L CB -0.789 nan 42.059 nan 0.000 1.201 3 L HN 1.268 nan 8.230 nan 0.000 0.445 4 I N 2.409 122.972 120.570 -0.012 0.000 2.493 4 I HA 0.803 4.973 4.170 -0.000 0.000 0.298 4 I C 1.337 177.439 176.117 -0.025 0.000 0.998 4 I CA -0.566 60.726 61.300 -0.013 0.000 1.137 4 I CB 1.076 nan 38.000 nan 0.000 1.310 4 I HN 1.718 nan 8.210 nan 0.000 0.445 5 A N 3.477 126.279 122.820 -0.029 0.000 2.003 5 A HA 0.379 4.699 4.320 -0.000 0.000 0.206 5 A C 1.610 179.159 177.584 -0.060 0.000 1.663 5 A CA 1.480 53.492 52.037 -0.042 0.000 1.889 5 A CB -1.438 nan 19.000 nan 0.000 0.639 5 A HN 2.884 nan 8.150 nan 0.000 0.701 6 G N -3.998 104.753 108.800 -0.081 0.000 3.800 6 G HA2 0.529 4.489 3.960 -0.000 0.000 0.221 6 G HA3 0.529 4.489 3.960 -0.000 0.000 0.221 6 G C 0.335 175.164 174.900 -0.117 0.000 0.893 6 G CA 1.275 46.293 45.100 -0.136 0.000 0.986 6 G HN 1.828 nan 8.290 nan 0.000 0.719 7 E N -1.348 118.823 120.200 -0.049 0.000 3.968 7 E HA -0.241 4.109 4.350 -0.000 0.000 0.170 7 E C 1.041 177.680 176.600 0.065 0.000 1.077 7 E CA 2.262 58.670 56.400 0.014 0.000 2.595 7 E CB -1.844 nan 29.700 nan 0.000 1.641 7 E HN 1.335 nan 8.360 nan 0.000 0.542 8 E N -3.561 116.706 120.200 0.111 0.000 1.634 8 E HA 0.091 4.441 4.350 -0.000 0.000 0.243 8 E C 0.489 177.219 176.600 0.218 0.000 1.058 8 E CA 0.438 56.913 56.400 0.126 0.000 1.567 8 E CB -0.942 28.823 29.700 0.109 0.000 4.096 8 E HN 1.106 nan 8.360 nan 0.000 0.872 9 F N 1.526 121.496 119.950 0.033 0.000 1.396 9 F HA -0.331 4.196 4.527 0.000 0.000 0.069 9 F C 0.937 176.766 175.800 0.047 0.000 0.148 9 F CA 2.295 60.326 58.000 0.052 0.000 0.297 9 F CB -0.148 38.895 39.000 0.071 0.000 0.715 9 F HN 0.356 nan 8.300 nan 0.000 0.664 10 Q N -1.218 118.448 119.800 -0.223 0.000 2.894 10 Q HA 0.468 4.808 4.340 -0.000 0.000 0.328 10 Q C -1.946 173.819 176.000 -0.392 0.000 0.807 10 Q CA -1.095 54.611 55.803 -0.161 0.000 0.831 10 Q CB 2.550 31.243 28.738 -0.075 0.000 1.389 10 Q HN 0.664 nan 8.270 nan 0.000 0.489 11 H N -0.292 118.598 119.070 -0.300 0.000 3.064 11 H HA 0.642 5.198 4.556 -0.000 0.000 0.352 11 H C -1.682 173.555 175.328 -0.151 0.000 1.260 11 H CA -0.556 55.314 56.048 -0.297 0.000 1.160 11 H CB 1.535 31.135 29.762 -0.269 0.000 1.879 11 H HN 0.543 nan 8.280 nan 0.000 0.544 12 I N 3.323 123.754 120.570 -0.231 0.000 2.447 12 I HA 0.504 4.674 4.170 -0.000 0.000 0.287 12 I C -1.587 174.548 176.117 0.031 0.000 1.023 12 I CA -0.589 60.645 61.300 -0.110 0.000 1.083 12 I CB 0.862 38.766 38.000 -0.162 0.000 1.245 12 I HN 0.346 nan 8.210 nan 0.000 0.434 13 L N 6.326 127.587 121.223 0.063 0.000 2.376 13 L HA 0.598 4.938 4.340 -0.000 0.000 0.267 13 L C 1.182 178.073 176.870 0.035 0.000 1.035 13 L CA -0.695 54.195 54.840 0.082 0.000 0.800 13 L CB 1.430 43.530 42.059 0.069 0.000 1.290 13 L HN 0.656 nan 8.230 nan 0.000 0.462 14 R N -0.306 120.217 120.500 0.038 0.000 2.257 14 R HA 0.158 4.498 4.340 -0.000 0.000 0.195 14 R C 1.037 177.357 176.300 0.032 0.000 0.921 14 R CA 0.601 56.715 56.100 0.025 0.000 1.069 14 R CB 0.674 30.987 30.300 0.022 0.000 1.115 14 R HN 0.510 nan 8.270 nan 0.000 0.571 15 V N 1.603 121.543 119.914 0.044 0.000 0.675 15 V HA -0.485 3.635 4.120 -0.000 0.000 0.092 15 V C 1.469 177.608 176.094 0.076 0.000 1.025 15 V CA 2.549 64.880 62.300 0.053 0.000 3.149 15 V CB -1.388 30.457 31.823 0.037 0.000 0.326 15 V HN 0.350 nan 8.190 nan 0.000 0.296 16 L N -0.163 121.110 121.223 0.083 0.000 2.005 16 L HA 0.310 4.650 4.340 -0.000 0.000 0.207 16 L C 0.906 177.808 176.870 0.053 0.000 1.072 16 L CA 2.309 57.216 54.840 0.112 0.000 0.744 16 L CB -0.406 41.731 42.059 0.130 0.000 0.895 16 L HN 1.105 nan 8.230 nan 0.000 0.433 17 N N -2.295 116.425 118.700 0.033 0.000 6.510 17 N HA 0.039 4.779 4.740 -0.000 0.000 0.114 17 N C -0.025 175.491 175.510 0.009 0.000 0.949 17 N CA 0.715 53.773 53.050 0.015 0.000 1.230 17 N CB 0.023 38.514 38.487 0.006 0.000 1.378 17 N HN 0.339 nan 8.380 nan 0.000 1.179 18 T N 0.086 114.642 114.554 0.004 0.000 10.012 18 T HA -0.242 4.108 4.350 -0.000 0.000 0.364 18 T C -0.111 174.589 174.700 -0.001 0.000 1.801 18 T CA 1.488 63.587 62.100 -0.001 0.000 2.812 18 T CB -1.507 67.359 68.868 -0.004 0.000 2.543 18 T HN 0.721 nan 8.240 nan 0.000 1.030 19 N N 0.966 119.668 118.700 0.004 0.000 2.422 19 N HA 0.426 5.166 4.740 -0.000 0.000 0.264 19 N C -0.770 174.743 175.510 0.005 0.000 1.063 19 N CA 0.025 53.077 53.050 0.003 0.000 0.959 19 N CB 1.992 40.481 38.487 0.005 0.000 1.087 19 N HN 0.210 nan 8.380 nan 0.000 0.483 20 V N 3.814 123.728 119.914 -0.000 0.000 2.305 20 V HA 0.167 4.287 4.120 -0.000 0.000 0.275 20 V C -0.803 175.291 176.094 0.001 0.000 1.020 20 V CA -0.688 61.612 62.300 -0.000 0.000 0.811 20 V CB 0.594 32.409 31.823 -0.013 0.000 1.031 20 V HN 0.685 nan 8.190 nan 0.000 0.439 21 D N 4.672 125.077 120.400 0.008 0.000 2.466 21 D HA 0.894 5.534 4.640 -0.000 0.000 0.262 21 D C 0.373 176.683 176.300 0.018 0.000 1.177 21 D CA 0.089 54.096 54.000 0.011 0.000 1.035 21 D CB 1.582 42.389 40.800 0.012 0.000 1.105 21 D HN 0.938 nan 8.370 nan 0.000 0.551 22 G N -1.426 107.388 108.800 0.023 0.000 2.353 22 G HA2 0.316 4.276 3.960 -0.000 0.000 0.308 22 G HA3 0.316 4.276 3.960 -0.000 0.000 0.308 22 G C -0.108 174.810 174.900 0.030 0.000 1.418 22 G CA -0.018 45.098 45.100 0.027 0.000 0.966 22 G HN 0.945 nan 8.290 nan 0.000 0.638 23 K N -1.711 118.709 120.400 0.033 0.000 3.695 23 K HA -0.206 4.114 4.320 -0.000 0.000 0.416 23 K C 0.524 177.151 176.600 0.044 0.000 0.459 23 K CA 2.252 58.559 56.287 0.034 0.000 1.825 23 K CB -1.928 30.588 32.500 0.027 0.000 0.891 23 K HN 1.205 nan 8.250 nan 0.000 0.469 24 Q N 2.690 122.521 119.800 0.052 0.000 2.394 24 Q HA 0.265 4.605 4.340 -0.000 0.000 0.248 24 Q C -0.285 175.762 176.000 0.077 0.000 0.992 24 Q CA -0.009 55.838 55.803 0.074 0.000 0.888 24 Q CB 0.487 29.280 28.738 0.092 0.000 1.257 24 Q HN 0.112 nan 8.270 nan 0.000 0.462 25 K N 1.139 121.605 120.400 0.110 0.000 2.469 25 K HA -0.006 4.314 4.320 -0.000 0.000 0.274 25 K C 1.114 177.744 176.600 0.050 0.000 0.983 25 K CA 0.112 56.460 56.287 0.102 0.000 0.974 25 K CB 0.170 32.779 32.500 0.182 0.000 0.913 25 K HN 0.684 nan 8.250 nan 0.000 0.493 26 I N 1.769 122.339 120.570 -0.000 0.000 2.264 26 I HA -0.333 3.837 4.170 -0.000 0.000 0.248 26 I C 1.854 177.880 176.117 -0.151 0.000 1.111 26 I CA 1.560 62.830 61.300 -0.049 0.000 1.382 26 I CB 0.060 38.033 38.000 -0.045 0.000 1.060 26 I HN 0.752 nan 8.210 nan 0.000 0.418 27 M N 0.285 119.722 119.600 -0.271 0.000 2.067 27 M HA -0.246 4.234 4.480 -0.000 0.000 0.260 27 M C 1.946 177.687 176.300 -0.932 0.000 1.069 27 M CA 2.191 57.125 55.300 -0.610 0.000 1.117 27 M CB -0.238 31.918 32.600 -0.741 0.000 1.334 27 M HN 0.181 nan 8.290 nan 0.000 0.407 28 F N 0.180 120.138 119.950 0.014 0.000 2.234 28 F HA 0.013 4.540 4.527 -0.000 0.000 0.299 28 F C 2.563 178.369 175.800 0.011 0.000 1.087 28 F CA 1.046 59.054 58.000 0.013 0.000 1.340 28 F CB -1.398 37.608 39.000 0.010 0.000 1.031 28 F HN 0.221 nan 8.300 nan 0.000 0.500 29 A N 0.499 123.339 122.820 0.035 0.000 1.898 29 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 29 A C 2.228 179.805 177.584 -0.011 0.000 1.181 29 A CA 1.256 53.308 52.037 0.026 0.000 0.620 29 A CB -1.108 17.901 19.000 0.016 0.000 0.819 29 A HN 0.390 nan 8.150 nan 0.000 0.442 30 L N 0.303 121.488 121.223 -0.063 0.000 2.191 30 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 30 L C 2.937 179.784 176.870 -0.038 0.000 1.103 30 L CA 1.673 56.481 54.840 -0.053 0.000 0.769 30 L CB -0.945 41.073 42.059 -0.069 0.000 0.908 30 L HN 0.693 nan 8.230 nan 0.000 0.438 31 T N -3.630 110.905 114.554 -0.032 0.000 2.849 31 T HA -0.198 4.152 4.350 -0.000 0.000 0.270 31 T C 2.059 176.757 174.700 -0.003 0.000 1.066 31 T CA 1.516 63.619 62.100 0.005 0.000 1.130 31 T CB -0.406 68.514 68.868 0.086 0.000 0.864 31 T HN 0.453 nan 8.240 nan 0.000 0.481 32 S N 1.293 116.993 115.700 -0.000 0.000 2.383 32 S HA 0.263 4.733 4.470 -0.000 0.000 0.227 32 S C 1.049 175.631 174.600 -0.030 0.000 1.026 32 S CA 0.445 58.642 58.200 -0.005 0.000 0.981 32 S CB -0.741 62.461 63.200 0.003 0.000 0.818 32 S HN 0.639 nan 8.310 nan 0.000 0.472 33 I N 2.393 122.938 120.570 -0.041 0.000 2.662 33 I HA -0.029 4.141 4.170 -0.000 0.000 0.285 33 I C 0.282 176.348 176.117 -0.085 0.000 1.161 33 I CA -0.039 61.227 61.300 -0.057 0.000 1.415 33 I CB 0.833 38.801 38.000 -0.054 0.000 1.385 33 I HN 0.195 nan 8.210 nan 0.000 0.552 34 K N 5.902 126.260 120.400 -0.071 0.000 2.250 34 K HA 0.095 4.415 4.320 -0.000 0.000 0.277 34 K C 0.843 177.369 176.600 -0.123 0.000 1.091 34 K CA 0.699 56.941 56.287 -0.074 0.000 1.046 34 K CB -0.147 32.331 32.500 -0.036 0.000 0.982 34 K HN 0.981 nan 8.250 nan 0.000 0.429 35 G N 1.446 110.128 108.800 -0.196 0.000 2.130 35 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 35 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 35 G C -0.336 174.270 174.900 -0.490 0.000 0.999 35 G CA 0.044 44.949 45.100 -0.324 0.000 0.686 35 G HN 0.634 nan 8.290 nan 0.000 0.515 36 V N -1.426 118.288 119.914 -0.333 0.000 2.971 36 V HA 1.000 5.120 4.120 -0.000 0.000 0.309 36 V C 0.484 176.502 176.094 -0.125 0.000 1.130 36 V CA 0.448 62.575 62.300 -0.289 0.000 0.964 36 V CB 1.985 33.794 31.823 -0.024 0.000 1.029 36 V HN 1.359 nan 8.190 nan 0.000 0.427 37 G N 3.364 112.153 108.800 -0.018 0.000 2.568 37 G HA2 0.473 4.433 3.960 -0.000 0.000 0.293 37 G HA3 0.473 4.433 3.960 -0.000 0.000 0.293 37 G C 0.245 175.202 174.900 0.095 0.000 1.347 37 G CA -0.493 44.632 45.100 0.042 0.000 1.039 37 G HN 0.954 nan 8.290 nan 0.000 0.523 38 R N -0.548 120.032 120.500 0.133 0.000 2.127 38 R HA -0.046 4.294 4.340 -0.000 0.000 0.238 38 R C 2.611 178.994 176.300 0.138 0.000 1.134 38 R CA 1.341 57.559 56.100 0.198 0.000 0.975 38 R CB -0.256 30.214 30.300 0.283 0.000 0.865 38 R HN 0.494 nan 8.270 nan 0.000 0.447 39 R N -0.484 120.088 120.500 0.119 0.000 2.070 39 R HA -0.094 4.246 4.340 -0.000 0.000 0.233 39 R C 2.087 178.442 176.300 0.092 0.000 1.137 39 R CA 1.606 57.766 56.100 0.099 0.000 0.945 39 R CB -0.698 29.660 30.300 0.097 0.000 0.845 39 R HN 0.170 nan 8.270 nan 0.000 0.430 40 F N 1.801 121.712 119.950 -0.065 0.000 2.134 40 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 40 F C 2.424 178.153 175.800 -0.120 0.000 1.097 40 F CA 1.505 59.438 58.000 -0.112 0.000 1.264 40 F CB -0.075 38.851 39.000 -0.125 0.000 1.001 40 F HN -0.098 nan 8.300 nan 0.000 0.479 41 S N 0.057 115.800 115.700 0.072 0.000 2.368 41 S HA -0.179 4.291 4.470 -0.000 0.000 0.224 41 S C 1.726 176.225 174.600 -0.168 0.000 1.029 41 S CA 1.431 59.594 58.200 -0.060 0.000 0.988 41 S CB -0.536 62.539 63.200 -0.210 0.000 0.838 41 S HN 0.520 nan 8.310 nan 0.000 0.462 42 N N 0.892 119.498 118.700 -0.157 0.000 2.188 42 N HA -0.016 4.724 4.740 -0.000 0.000 0.184 42 N C 1.654 177.082 175.510 -0.137 0.000 1.018 42 N CA 1.221 54.190 53.050 -0.135 0.000 0.858 42 N CB -0.261 38.188 38.487 -0.064 0.000 0.989 42 N HN 0.373 nan 8.380 nan 0.000 0.426 43 I N 1.151 121.608 120.570 -0.188 0.000 2.252 43 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 43 I C 2.484 178.471 176.117 -0.217 0.000 1.102 43 I CA 0.869 62.045 61.300 -0.206 0.000 1.385 43 I CB -0.527 37.290 38.000 -0.304 0.000 1.064 43 I HN 0.026 nan 8.210 nan 0.000 0.414 44 V N -1.851 117.885 119.914 -0.297 0.000 2.427 44 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 44 V C 2.469 178.485 176.094 -0.131 0.000 1.051 44 V CA 1.301 63.460 62.300 -0.236 0.000 1.048 44 V CB -1.329 30.375 31.823 -0.198 0.000 0.666 44 V HN 0.478 nan 8.190 nan 0.000 0.456 45 C N 0.538 119.767 119.300 -0.119 0.000 2.442 45 C HA -0.061 4.399 4.460 -0.000 0.000 0.279 45 C C 2.918 177.868 174.990 -0.067 0.000 1.237 45 C CA 1.265 60.231 59.018 -0.086 0.000 1.722 45 C CB -0.943 26.742 27.740 -0.093 0.000 2.056 45 C HN 0.528 nan 8.230 nan 0.000 0.469 46 K N 1.289 121.650 120.400 -0.065 0.000 2.063 46 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 46 K C 1.903 178.477 176.600 -0.044 0.000 1.048 46 K CA 1.287 57.545 56.287 -0.047 0.000 0.928 46 K CB -0.608 31.868 32.500 -0.040 0.000 0.713 46 K HN 0.567 nan 8.250 nan 0.000 0.442 47 K N 0.802 121.171 120.400 -0.052 0.000 2.097 47 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 47 K C 2.028 178.607 176.600 -0.036 0.000 1.049 47 K CA 1.193 57.455 56.287 -0.041 0.000 0.933 47 K CB -0.066 32.407 32.500 -0.045 0.000 0.717 47 K HN 0.100 nan 8.250 nan 0.000 0.442 48 A N 0.887 123.681 122.820 -0.042 0.000 2.015 48 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 48 A C 0.425 177.991 177.584 -0.030 0.000 1.163 48 A CA 1.521 53.538 52.037 -0.035 0.000 0.646 48 A CB -0.238 18.739 19.000 -0.039 0.000 0.806 48 A HN 0.665 nan 8.150 nan 0.000 0.448 49 D N -2.023 118.357 120.400 -0.032 0.000 2.832 49 D HA -0.099 4.541 4.640 -0.000 0.000 0.235 49 D C -0.866 175.417 176.300 -0.029 0.000 1.081 49 D CA 0.419 54.402 54.000 -0.029 0.000 0.744 49 D CB -1.352 39.434 40.800 -0.024 0.000 1.086 49 D HN 0.186 nan 8.370 nan 0.000 0.438 50 I N 0.585 121.134 120.570 -0.035 0.000 2.509 50 I HA 0.384 4.554 4.170 -0.000 0.000 0.293 50 I C 0.995 177.092 176.117 -0.033 0.000 1.020 50 I CA -0.634 60.646 61.300 -0.033 0.000 1.088 50 I CB 1.563 39.539 38.000 -0.039 0.000 1.267 50 I HN -0.006 nan 8.210 nan 0.000 0.430 51 D N 3.642 124.028 120.400 -0.024 0.000 2.372 51 D HA 0.249 4.889 4.640 -0.000 0.000 0.243 51 D C 1.208 177.495 176.300 -0.023 0.000 1.297 51 D CA -0.046 53.943 54.000 -0.018 0.000 0.958 51 D CB 0.922 41.718 40.800 -0.006 0.000 1.114 51 D HN 0.388 nan 8.370 nan 0.000 0.496 52 M N 0.196 119.791 119.600 -0.009 0.000 2.193 52 M HA -0.054 4.426 4.480 -0.000 0.000 0.265 52 M C 1.356 177.671 176.300 0.025 0.000 1.071 52 M CA 1.290 56.589 55.300 -0.002 0.000 1.140 52 M CB -0.237 32.383 32.600 0.034 0.000 1.369 52 M HN 0.254 nan 8.290 nan 0.000 0.423 53 N N 0.170 118.891 118.700 0.034 0.000 2.422 53 N HA 0.030 4.770 4.740 -0.000 0.000 0.181 53 N C -0.369 175.163 175.510 0.036 0.000 1.080 53 N CA 0.127 53.206 53.050 0.048 0.000 0.893 53 N CB 0.131 38.645 38.487 0.046 0.000 0.973 53 N HN 0.168 nan 8.380 nan 0.000 0.456 54 K N 2.126 122.538 120.400 0.019 0.000 2.366 54 K HA 0.033 4.353 4.320 -0.000 0.000 0.279 54 K C -0.220 176.393 176.600 0.021 0.000 1.098 54 K CA 0.174 56.471 56.287 0.016 0.000 1.087 54 K CB 0.290 32.791 32.500 0.002 0.000 0.901 54 K HN 0.166 nan 8.250 nan 0.000 0.463 55 R N 1.637 122.158 120.500 0.035 0.000 2.566 55 R HA -0.149 4.191 4.340 -0.000 0.000 0.273 55 R C 1.384 177.703 176.300 0.032 0.000 0.981 55 R CA 0.204 56.327 56.100 0.039 0.000 1.091 55 R CB 0.242 30.573 30.300 0.052 0.000 0.924 55 R HN 0.768 nan 8.270 nan 0.000 0.411 56 A N 3.289 126.122 122.820 0.023 0.000 1.940 56 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 56 A C 2.200 179.803 177.584 0.032 0.000 1.176 56 A CA 1.854 53.900 52.037 0.015 0.000 0.631 56 A CB -0.829 18.175 19.000 0.006 0.000 0.814 56 A HN 0.919 nan 8.150 nan 0.000 0.446 57 G N 0.386 109.220 108.800 0.057 0.000 2.408 57 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.217 57 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.217 57 G C 1.356 176.348 174.900 0.153 0.000 1.150 57 G CA 1.258 46.414 45.100 0.092 0.000 0.776 57 G HN 0.775 nan 8.290 nan 0.000 0.542 58 E N 0.284 120.575 120.200 0.152 0.000 2.216 58 E HA 0.089 4.439 4.350 -0.000 0.000 0.192 58 E C 1.195 177.907 176.600 0.186 0.000 0.988 58 E CA -0.151 56.382 56.400 0.221 0.000 0.834 58 E CB -0.471 29.299 29.700 0.118 0.000 0.772 58 E HN 0.347 nan 8.360 nan 0.000 0.479 59 L N 1.700 122.977 121.223 0.090 0.000 2.503 59 L HA 0.016 4.356 4.340 -0.000 0.000 0.287 59 L C 0.580 177.435 176.870 -0.025 0.000 1.252 59 L CA -0.172 54.674 54.840 0.011 0.000 0.835 59 L CB 0.281 42.333 42.059 -0.011 0.000 1.099 59 L HN 0.112 nan 8.230 nan 0.000 0.516 60 S N 0.401 116.048 115.700 -0.090 0.000 2.634 60 S HA 0.276 4.746 4.470 -0.000 0.000 0.261 60 S C 1.098 175.654 174.600 -0.073 0.000 1.271 60 S CA -0.109 58.013 58.200 -0.130 0.000 0.985 60 S CB 1.510 64.630 63.200 -0.134 0.000 0.968 60 S HN 0.725 nan 8.310 nan 0.000 0.568 61 A N 0.720 123.510 122.820 -0.050 0.000 1.858 61 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 61 A C 1.973 179.544 177.584 -0.021 0.000 1.190 61 A CA 1.961 53.985 52.037 -0.022 0.000 0.617 61 A CB -0.879 18.129 19.000 0.014 0.000 0.827 61 A HN 0.916 nan 8.150 nan 0.000 0.443 62 E N -0.087 120.101 120.200 -0.021 0.000 2.150 62 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 62 E C 1.837 178.425 176.600 -0.020 0.000 0.985 62 E CA 1.182 57.573 56.400 -0.016 0.000 0.814 62 E CB -0.119 29.570 29.700 -0.017 0.000 0.752 62 E HN 0.738 nan 8.360 nan 0.000 0.466 63 E N -0.072 120.111 120.200 -0.029 0.000 2.153 63 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 63 E C 2.060 178.645 176.600 -0.025 0.000 0.988 63 E CA 1.076 57.459 56.400 -0.028 0.000 0.811 63 E CB -0.091 29.588 29.700 -0.034 0.000 0.746 63 E HN 0.465 nan 8.360 nan 0.000 0.466 64 M N 0.725 120.308 119.600 -0.029 0.000 2.236 64 M HA -0.086 4.393 4.480 -0.000 0.000 0.266 64 M C 1.478 177.774 176.300 -0.008 0.000 1.070 64 M CA 0.889 56.173 55.300 -0.026 0.000 1.137 64 M CB -0.005 32.563 32.600 -0.053 0.000 1.378 64 M HN -0.076 nan 8.290 nan 0.000 0.426 65 D N 0.286 120.685 120.400 -0.003 0.000 2.117 65 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 65 D C 2.100 178.406 176.300 0.009 0.000 0.987 65 D CA 1.007 55.012 54.000 0.008 0.000 0.829 65 D CB -0.358 40.447 40.800 0.008 0.000 0.961 65 D HN 0.107 nan 8.370 nan 0.000 0.460 66 R N 0.568 121.068 120.500 -0.000 0.000 2.115 66 R HA -0.013 4.326 4.340 -0.000 0.000 0.230 66 R C 2.443 178.743 176.300 -0.000 0.000 1.111 66 R CA 0.353 56.452 56.100 -0.001 0.000 0.976 66 R CB -0.646 29.648 30.300 -0.010 0.000 0.870 66 R HN 0.287 nan 8.270 nan 0.000 0.445 67 L N -0.159 121.062 121.223 -0.005 0.000 2.017 67 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 67 L C 2.670 179.544 176.870 0.007 0.000 1.073 67 L CA 1.438 56.274 54.840 -0.006 0.000 0.745 67 L CB -0.453 41.599 42.059 -0.011 0.000 0.894 67 L HN 0.153 nan 8.230 nan 0.000 0.432 68 M N -0.588 119.027 119.600 0.024 0.000 2.086 68 M HA -0.192 4.288 4.480 -0.000 0.000 0.261 68 M C 2.567 178.922 176.300 0.092 0.000 1.067 68 M CA 1.929 57.264 55.300 0.058 0.000 1.116 68 M CB -0.577 32.061 32.600 0.062 0.000 1.348 68 M HN 0.348 nan 8.290 nan 0.000 0.407 69 A N -0.378 122.480 122.820 0.062 0.000 1.873 69 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 69 A C 2.277 179.899 177.584 0.063 0.000 1.186 69 A CA 1.638 53.715 52.037 0.066 0.000 0.616 69 A CB -1.106 17.916 19.000 0.038 0.000 0.823 69 A HN 0.307 nan 8.150 nan 0.000 0.442 70 V N -0.574 119.359 119.914 0.033 0.000 2.407 70 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 70 V C 2.400 178.511 176.094 0.027 0.000 1.055 70 V CA 2.217 64.530 62.300 0.021 0.000 1.049 70 V CB -0.181 31.640 31.823 -0.004 0.000 0.662 70 V HN 0.391 nan 8.190 nan 0.000 0.455 71 V N 0.075 119.993 119.914 0.008 0.000 2.214 71 V HA -0.280 3.840 4.120 -0.000 0.000 0.245 71 V C 2.433 178.495 176.094 -0.052 0.000 1.047 71 V CA 2.631 64.916 62.300 -0.025 0.000 0.998 71 V CB -0.774 30.956 31.823 -0.155 0.000 0.633 71 V HN 0.732 nan 8.190 nan 0.000 0.446 72 H N 1.007 120.093 119.070 0.026 0.000 2.491 72 H HA 0.034 4.589 4.556 -0.000 0.000 0.290 72 H C 0.601 175.931 175.328 0.002 0.000 1.050 72 H CA 1.203 57.251 56.048 -0.000 0.000 1.309 72 H CB -0.315 29.443 29.762 -0.007 0.000 1.392 72 H HN 0.846 nan 8.280 nan 0.000 0.554 73 N N -1.236 117.534 118.700 0.116 0.000 2.827 73 N HA 0.308 5.048 4.740 -0.000 0.000 0.248 73 N C -3.363 172.180 175.510 0.055 0.000 1.074 73 N CA -1.125 51.968 53.050 0.073 0.000 1.042 73 N CB 3.328 41.849 38.487 0.057 0.000 1.684 73 N HN -0.153 nan 8.380 nan 0.000 0.542 74 P HA 0.393 nan 4.420 nan 0.000 0.293 74 P C -0.861 176.464 177.300 0.042 0.000 0.995 74 P CA -0.485 62.645 63.100 0.050 0.000 1.200 74 P CB 1.684 33.425 31.700 0.069 0.000 1.476 75 R N 0.441 120.954 120.500 0.022 0.000 1.730 75 R HA 0.067 4.407 4.340 -0.000 0.000 0.133 75 R C 1.859 178.109 176.300 -0.083 0.000 0.773 75 R CA 1.544 57.629 56.100 -0.025 0.000 1.633 75 R CB -2.215 28.062 30.300 -0.038 0.000 0.594 75 R HN 0.349 nan 8.270 nan 0.000 0.666 76 Q N 0.168 119.848 119.800 -0.200 0.000 2.561 76 Q HA 0.039 4.379 4.340 -0.000 0.000 0.217 76 Q C -0.403 175.247 176.000 -0.585 0.000 0.980 76 Q CA 0.455 56.037 55.803 -0.367 0.000 0.927 76 Q CB -0.297 28.151 28.738 -0.482 0.000 0.980 76 Q HN 0.212 nan 8.270 nan 0.000 0.525 77 F N -0.402 119.522 119.950 -0.044 0.000 2.457 77 F HA 0.452 4.979 4.527 -0.000 0.000 0.330 77 F C 0.466 176.240 175.800 -0.044 0.000 1.069 77 F CA -0.641 57.331 58.000 -0.046 0.000 1.009 77 F CB 1.078 40.035 39.000 -0.072 0.000 1.276 77 F HN -0.299 nan 8.300 nan 0.000 0.492 78 K N -0.809 119.693 120.400 0.170 0.000 2.260 78 K HA 0.807 5.127 4.320 -0.000 0.000 0.254 78 K C -1.945 174.675 176.600 0.034 0.000 0.757 78 K CA -0.828 55.493 56.287 0.056 0.000 0.605 78 K CB 1.628 34.133 32.500 0.008 0.000 1.374 78 K HN 0.288 nan 8.250 nan 0.000 0.346 79 V N 1.775 121.693 119.914 0.008 0.000 2.751 79 V HA 0.378 4.498 4.120 -0.000 0.000 0.241 79 V C -2.941 173.134 176.094 -0.033 0.000 1.851 79 V CA -0.773 61.558 62.300 0.051 0.000 0.806 79 V CB 2.023 33.859 31.823 0.021 0.000 1.294 79 V HN 0.755 nan 8.190 nan 0.000 0.509 80 P HA 0.494 nan 4.420 nan 0.000 0.334 80 P C -1.431 175.798 177.300 -0.118 0.000 1.776 80 P CA -0.448 62.528 63.100 -0.207 0.000 1.431 80 P CB 1.989 33.351 31.700 -0.563 0.000 1.696 81 D N 1.385 121.792 120.400 0.012 0.000 2.419 81 D HA 0.295 4.935 4.640 -0.000 0.000 0.236 81 D C -0.562 175.863 176.300 0.208 0.000 1.165 81 D CA 1.735 55.815 54.000 0.133 0.000 0.882 81 D CB 0.360 41.256 40.800 0.159 0.000 1.201 81 D HN 0.118 nan 8.370 nan 0.000 0.443 82 W N 1.478 122.856 121.300 0.131 0.000 2.900 82 W HA 0.378 5.038 4.660 -0.000 0.000 0.382 82 W C -1.165 175.497 176.519 0.239 0.000 1.108 82 W CA -0.738 56.668 57.345 0.101 0.000 1.132 82 W CB -0.199 29.274 29.460 0.021 0.000 1.474 82 W HN 0.447 nan 8.180 nan 0.000 0.566 83 F N -1.119 118.965 119.950 0.223 0.000 2.183 83 F HA -0.136 4.391 4.527 -0.000 0.000 0.318 83 F C -0.304 175.510 175.800 0.024 0.000 0.916 83 F CA -1.182 56.857 58.000 0.066 0.000 0.912 83 F CB -1.175 37.856 39.000 0.052 0.000 4.135 83 F HN 0.022 nan 8.300 nan 0.000 0.137 84 L N 3.280 124.612 121.223 0.181 0.000 2.485 84 L HA 0.152 4.492 4.340 -0.000 0.000 0.275 84 L C 1.641 178.586 176.870 0.125 0.000 1.207 84 L CA 0.457 55.354 54.840 0.094 0.000 0.855 84 L CB 0.270 42.376 42.059 0.077 0.000 1.114 84 L HN 0.583 nan 8.230 nan 0.000 0.485 85 N N 2.860 121.613 118.700 0.088 0.000 2.381 85 N HA -0.148 4.592 4.740 -0.000 0.000 0.182 85 N C 0.095 175.650 175.510 0.075 0.000 1.025 85 N CA 0.147 53.254 53.050 0.095 0.000 0.888 85 N CB -0.216 38.319 38.487 0.080 0.000 0.965 85 N HN 0.520 nan 8.380 nan 0.000 0.438 86 R N 1.524 122.059 120.500 0.059 0.000 2.695 86 R HA -0.149 4.191 4.340 -0.000 0.000 0.304 86 R C 0.323 176.642 176.300 0.032 0.000 0.836 86 R CA 0.937 57.061 56.100 0.041 0.000 1.135 86 R CB -0.104 30.219 30.300 0.039 0.000 0.882 86 R HN 0.481 nan 8.270 nan 0.000 0.413 87 K N 0.309 120.717 120.400 0.013 0.000 1.899 87 K HA 0.048 4.368 4.320 -0.000 0.000 0.119 87 K C 0.019 176.610 176.600 -0.015 0.000 2.007 87 K CA 0.061 56.337 56.287 -0.018 0.000 0.966 87 K CB -0.682 31.790 32.500 -0.048 0.000 2.110 87 K HN 0.490 nan 8.250 nan 0.000 0.355 88 K N 0.249 120.654 120.400 0.009 0.000 1.939 88 K HA -0.202 4.118 4.320 -0.000 0.000 0.165 88 K C -1.256 175.365 176.600 0.036 0.000 1.508 88 K CA 2.073 58.373 56.287 0.021 0.000 0.525 88 K CB -1.003 31.508 32.500 0.018 0.000 0.615 88 K HN 0.402 nan 8.250 nan 0.000 0.888 89 D N 1.040 121.472 120.400 0.053 0.000 2.363 89 D HA 0.172 4.812 4.640 -0.000 0.000 0.263 89 D C 0.356 176.746 176.300 0.150 0.000 1.258 89 D CA 0.818 54.878 54.000 0.100 0.000 0.907 89 D CB -0.088 40.764 40.800 0.087 0.000 1.107 89 D HN 0.471 nan 8.370 nan 0.000 0.495 90 Y N 0.853 121.152 120.300 -0.003 0.000 3.199 90 Y HA 0.274 4.824 4.550 -0.000 0.000 0.211 90 Y C 1.230 177.131 175.900 0.001 0.000 0.959 90 Y CA -0.748 57.351 58.100 -0.003 0.000 1.528 90 Y CB 0.268 38.723 38.460 -0.009 0.000 1.487 90 Y HN 0.004 nan 8.280 nan 0.000 0.403 91 K N 0.297 120.821 120.400 0.208 0.000 5.647 91 K HA -0.174 4.146 4.320 -0.000 0.000 0.463 91 K C -0.744 175.976 176.600 0.200 0.000 1.759 91 K CA 1.518 57.862 56.287 0.095 0.000 0.955 91 K CB -1.716 30.821 32.500 0.062 0.000 1.358 91 K HN 0.737 nan 8.250 nan 0.000 0.433 92 D N -1.905 118.570 120.400 0.125 0.000 2.153 92 D HA 0.152 4.792 4.640 -0.000 0.000 0.388 92 D C 1.171 177.535 176.300 0.108 0.000 1.014 92 D CA 0.891 54.959 54.000 0.113 0.000 0.906 92 D CB 0.097 40.946 40.800 0.082 0.000 1.552 92 D HN 0.894 nan 8.370 nan 0.000 0.522 93 G N 2.133 110.998 108.800 0.108 0.000 2.238 93 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.270 93 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.270 93 G C 0.238 175.214 174.900 0.127 0.000 0.977 93 G CA 0.646 45.812 45.100 0.109 0.000 0.639 93 G HN 0.361 nan 8.290 nan 0.000 0.544 94 R N -1.935 118.654 120.500 0.149 0.000 1.650 94 R HA -0.102 4.238 4.340 -0.000 0.000 0.399 94 R C 0.688 177.199 176.300 0.353 0.000 1.097 94 R CA 0.370 56.599 56.100 0.216 0.000 0.587 94 R CB -2.487 27.939 30.300 0.211 0.000 2.267 94 R HN 1.685 nan 8.270 nan 0.000 0.488 95 F N -0.675 119.297 119.950 0.037 0.000 1.993 95 F HA -0.222 4.305 4.527 -0.000 0.000 0.120 95 F C 0.472 176.276 175.800 0.007 0.000 0.998 95 F CA 0.135 58.147 58.000 0.019 0.000 0.615 95 F CB -2.178 36.830 39.000 0.014 0.000 0.583 95 F HN 0.375 nan 8.300 nan 0.000 0.753 96 S N 2.326 118.123 115.700 0.161 0.000 2.643 96 S HA 0.192 4.662 4.470 -0.000 0.000 0.329 96 S C 0.183 174.781 174.600 -0.003 0.000 1.193 96 S CA -0.124 58.114 58.200 0.063 0.000 1.293 96 S CB 0.659 63.888 63.200 0.048 0.000 1.205 96 S HN 0.828 nan 8.310 nan 0.000 0.550 97 Q N 3.550 123.316 119.800 -0.057 0.000 3.484 97 Q HA 0.437 4.777 4.340 -0.000 0.000 0.255 97 Q C -0.123 175.842 176.000 -0.058 0.000 0.909 97 Q CA -0.409 55.321 55.803 -0.121 0.000 0.774 97 Q CB 0.264 28.837 28.738 -0.275 0.000 1.431 97 Q HN 0.740 nan 8.270 nan 0.000 0.423 98 V N -0.607 119.354 119.914 0.079 0.000 0.691 98 V HA -0.410 3.710 4.120 -0.000 0.000 0.092 98 V C 0.263 176.358 176.094 0.002 0.000 0.773 98 V CA 0.660 63.049 62.300 0.148 0.000 3.098 98 V CB -2.364 29.518 31.823 0.099 0.000 0.184 98 V HN 1.292 nan 8.190 nan 0.000 0.073 99 V N -4.335 115.566 119.914 -0.021 0.000 3.465 99 V HA 0.273 4.393 4.120 -0.000 0.000 0.497 99 V C 0.042 176.127 176.094 -0.015 0.000 0.682 99 V CA 0.451 62.708 62.300 -0.071 0.000 2.045 99 V CB -1.721 30.000 31.823 -0.170 0.000 2.481 99 V HN 3.247 nan 8.190 nan 0.000 0.506 100 S N 0.573 116.256 115.700 -0.029 0.000 4.023 100 S HA -0.239 4.231 4.470 -0.000 0.000 0.631 100 S C 0.744 175.346 174.600 0.003 0.000 1.920 100 S CA 1.063 59.258 58.200 -0.009 0.000 3.318 100 S CB -1.427 61.783 63.200 0.018 0.000 0.273 100 S HN 2.165 nan 8.310 nan 0.000 0.904 101 N N 1.681 120.391 118.700 0.016 0.000 2.149 101 N HA -0.003 4.737 4.740 -0.000 0.000 0.188 101 N C 1.838 177.345 175.510 -0.005 0.000 1.019 101 N CA 1.875 54.926 53.050 0.001 0.000 0.857 101 N CB -0.522 37.965 38.487 0.000 0.000 0.997 101 N HN 0.716 nan 8.380 nan 0.000 0.426 102 A N -0.160 122.662 122.820 0.003 0.000 1.902 102 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 102 A C 2.329 179.908 177.584 -0.009 0.000 1.181 102 A CA 1.353 53.385 52.037 -0.008 0.000 0.623 102 A CB -0.832 18.163 19.000 -0.008 0.000 0.818 102 A HN 0.179 nan 8.150 nan 0.000 0.443 103 V N 0.889 120.800 119.914 -0.005 0.000 2.295 103 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 103 V C 2.155 178.234 176.094 -0.026 0.000 1.049 103 V CA 2.368 64.658 62.300 -0.016 0.000 1.024 103 V CB -0.912 30.898 31.823 -0.021 0.000 0.648 103 V HN 0.555 nan 8.190 nan 0.000 0.447 104 D N -0.562 119.822 120.400 -0.026 0.000 2.149 104 D HA -0.203 4.437 4.640 -0.000 0.000 0.198 104 D C 2.057 178.334 176.300 -0.038 0.000 0.990 104 D CA 1.388 55.368 54.000 -0.033 0.000 0.839 104 D CB -0.306 40.477 40.800 -0.029 0.000 0.948 104 D HN 0.360 nan 8.370 nan 0.000 0.460 105 M N 0.090 119.672 119.600 -0.032 0.000 2.099 105 M HA -0.093 4.387 4.480 -0.000 0.000 0.262 105 M C 1.997 178.273 176.300 -0.040 0.000 1.067 105 M CA 1.280 56.560 55.300 -0.033 0.000 1.124 105 M CB 0.088 32.672 32.600 -0.027 0.000 1.353 105 M HN -0.151 nan 8.290 nan 0.000 0.410 106 K N 0.048 120.426 120.400 -0.036 0.000 2.211 106 K HA -0.136 4.184 4.320 -0.000 0.000 0.203 106 K C 1.896 178.457 176.600 -0.065 0.000 1.050 106 K CA 0.977 57.239 56.287 -0.041 0.000 0.945 106 K CB -0.390 32.095 32.500 -0.024 0.000 0.732 106 K HN 0.234 nan 8.250 nan 0.000 0.451 107 L N 1.717 122.899 121.223 -0.067 0.000 2.042 107 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 107 L C 2.190 178.990 176.870 -0.116 0.000 1.076 107 L CA 1.612 56.400 54.840 -0.088 0.000 0.749 107 L CB -0.181 41.837 42.059 -0.068 0.000 0.893 107 L HN 0.024 nan 8.230 nan 0.000 0.432 108 R N -0.520 119.923 120.500 -0.096 0.000 2.096 108 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 108 R C 1.893 178.124 176.300 -0.116 0.000 1.127 108 R CA 1.445 57.481 56.100 -0.107 0.000 0.968 108 R CB -0.571 29.683 30.300 -0.075 0.000 0.861 108 R HN 0.425 nan 8.270 nan 0.000 0.440 109 D N 0.549 120.892 120.400 -0.095 0.000 2.117 109 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 109 D C 1.492 177.715 176.300 -0.128 0.000 0.987 109 D CA 1.414 55.362 54.000 -0.087 0.000 0.829 109 D CB -0.439 40.328 40.800 -0.057 0.000 0.961 109 D HN 0.225 nan 8.370 nan 0.000 0.460 110 D N 0.313 120.613 120.400 -0.166 0.000 2.117 110 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 110 D C 2.153 178.282 176.300 -0.285 0.000 0.987 110 D CA 0.566 54.415 54.000 -0.252 0.000 0.829 110 D CB -0.289 40.385 40.800 -0.210 0.000 0.961 110 D HN 0.169 nan 8.370 nan 0.000 0.460 111 L N 0.080 121.124 121.223 -0.298 0.000 2.046 111 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 111 L C 2.172 178.844 176.870 -0.331 0.000 1.077 111 L CA 1.434 56.005 54.840 -0.447 0.000 0.747 111 L CB -0.254 41.533 42.059 -0.454 0.000 0.896 111 L HN -0.003 nan 8.230 nan 0.000 0.432 112 E N -0.139 119.942 120.200 -0.199 0.000 2.150 112 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 112 E C 2.248 178.793 176.600 -0.092 0.000 0.985 112 E CA 0.876 57.210 56.400 -0.111 0.000 0.814 112 E CB -0.204 29.445 29.700 -0.084 0.000 0.752 112 E HN 0.483 nan 8.360 nan 0.000 0.466 113 R N 0.154 120.576 120.500 -0.131 0.000 2.080 113 R HA -0.093 4.247 4.340 -0.000 0.000 0.236 113 R C 2.536 178.803 176.300 -0.056 0.000 1.137 113 R CA 1.181 57.221 56.100 -0.099 0.000 0.943 113 R CB -0.361 29.801 30.300 -0.230 0.000 0.846 113 R HN 0.122 nan 8.270 nan 0.000 0.431 114 L N 0.492 121.665 121.223 -0.083 0.000 2.156 114 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 114 L C 2.452 179.330 176.870 0.013 0.000 1.095 114 L CA 1.177 56.006 54.840 -0.018 0.000 0.770 114 L CB -0.253 41.798 42.059 -0.014 0.000 0.914 114 L HN 0.124 nan 8.230 nan 0.000 0.439 115 K N 0.458 120.858 120.400 -0.000 0.000 2.020 115 K HA -0.274 4.046 4.320 -0.000 0.000 0.212 115 K C 2.253 178.874 176.600 0.034 0.000 1.050 115 K CA 1.684 57.986 56.287 0.024 0.000 0.929 115 K CB -0.061 32.462 32.500 0.039 0.000 0.714 115 K HN 0.060 nan 8.250 nan 0.000 0.443 116 K N 0.266 120.681 120.400 0.025 0.000 2.148 116 K HA -0.138 4.182 4.320 -0.000 0.000 0.204 116 K C 2.011 178.631 176.600 0.034 0.000 1.050 116 K CA 1.022 57.324 56.287 0.025 0.000 0.942 116 K CB -0.066 32.443 32.500 0.016 0.000 0.724 116 K HN 0.150 nan 8.250 nan 0.000 0.446 117 I N 1.405 122.002 120.570 0.045 0.000 2.439 117 I HA -0.138 4.032 4.170 -0.000 0.000 0.251 117 I C 0.078 176.227 176.117 0.053 0.000 1.139 117 I CA 1.176 62.512 61.300 0.059 0.000 1.438 117 I CB -0.218 37.838 38.000 0.093 0.000 1.085 117 I HN 0.204 nan 8.210 nan 0.000 0.427 118 R N 0.139 120.669 120.500 0.049 0.000 3.624 118 R HA -0.139 4.201 4.340 -0.000 0.000 0.315 118 R C -0.068 176.268 176.300 0.060 0.000 1.153 118 R CA 0.483 56.613 56.100 0.050 0.000 0.827 118 R CB -2.855 27.477 30.300 0.053 0.000 1.406 118 R HN 0.321 nan 8.270 nan 0.000 0.479 119 N N -0.185 118.550 118.700 0.059 0.000 2.434 119 N HA 0.048 4.788 4.740 -0.000 0.000 0.266 119 N C 1.154 176.709 175.510 0.075 0.000 1.223 119 N CA -0.297 52.801 53.050 0.080 0.000 0.972 119 N CB 0.437 38.980 38.487 0.094 0.000 1.207 119 N HN 0.182 nan 8.380 nan 0.000 0.525 120 H N 1.154 120.222 119.070 -0.003 0.000 2.421 120 H HA 0.033 4.589 4.556 -0.000 0.000 0.298 120 H C 1.507 176.767 175.328 -0.113 0.000 1.087 120 H CA 1.790 57.821 56.048 -0.029 0.000 1.330 120 H CB 0.378 30.156 29.762 0.025 0.000 1.388 120 H HN 0.428 nan 8.280 nan 0.000 0.526 121 R N -0.737 119.698 120.500 -0.108 0.000 2.080 121 R HA -0.083 4.257 4.340 -0.000 0.000 0.236 121 R C 2.656 178.844 176.300 -0.187 0.000 1.137 121 R CA 1.253 57.242 56.100 -0.185 0.000 0.943 121 R CB -0.883 29.395 30.300 -0.037 0.000 0.846 121 R HN 0.443 nan 8.270 nan 0.000 0.431 122 G N 1.372 110.127 108.800 -0.074 0.000 2.418 122 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.217 122 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.217 122 G C 1.528 176.293 174.900 -0.224 0.000 1.158 122 G CA 0.349 45.433 45.100 -0.027 0.000 0.771 122 G HN 0.115 nan 8.290 nan 0.000 0.545 123 L N -0.251 120.741 121.223 -0.386 0.000 2.131 123 L HA -0.039 4.301 4.340 -0.000 0.000 0.210 123 L C 3.172 178.983 176.870 -1.764 0.000 1.092 123 L CA 0.842 55.214 54.840 -0.779 0.000 0.759 123 L CB -0.220 41.577 42.059 -0.437 0.000 0.903 123 L HN 0.151 nan 8.230 nan 0.000 0.435 124 R N -1.163 118.579 120.500 -1.263 0.000 2.081 124 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 124 R C 2.287 178.190 176.300 -0.662 0.000 1.131 124 R CA 1.193 56.736 56.100 -0.929 0.000 0.960 124 R CB -0.491 29.433 30.300 -0.627 0.000 0.856 124 R HN 0.496 nan 8.270 nan 0.000 0.436 125 H N -0.986 117.828 119.070 -0.427 0.000 2.353 125 H HA -0.166 4.390 4.556 -0.000 0.000 0.300 125 H C 1.865 176.942 175.328 -0.418 0.000 1.090 125 H CA 1.454 57.312 56.048 -0.317 0.000 1.327 125 H CB -0.357 29.264 29.762 -0.235 0.000 1.383 125 H HN 0.248 nan 8.280 nan 0.000 0.508 126 Y N 0.627 120.815 120.300 -0.188 0.000 2.181 126 Y HA -0.263 4.287 4.550 -0.000 0.000 0.288 126 Y C 1.986 177.897 175.900 0.020 0.000 1.146 126 Y CA 1.262 59.303 58.100 -0.099 0.000 1.164 126 Y CB -0.266 38.116 38.460 -0.131 0.000 0.982 126 Y HN 0.126 nan 8.280 nan 0.000 0.515 127 W N -0.686 120.474 121.300 -0.233 0.000 2.409 127 W HA 0.179 4.839 4.660 -0.000 0.000 0.299 127 W C 2.173 178.573 176.519 -0.197 0.000 1.203 127 W CA 1.529 58.780 57.345 -0.156 0.000 1.298 127 W CB -1.244 28.183 29.460 -0.055 0.000 1.127 127 W HN 0.253 nan 8.180 nan 0.000 0.528 128 G N -1.289 107.469 108.800 -0.070 0.000 2.168 128 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.197 128 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.197 128 G C -0.210 174.666 174.900 -0.039 0.000 0.997 128 G CA -0.098 44.960 45.100 -0.071 0.000 0.658 128 G HN 0.053 nan 8.290 nan 0.000 0.513 129 V N 2.336 122.238 119.914 -0.020 0.000 2.644 129 V HA 0.552 4.672 4.120 -0.000 0.000 0.295 129 V C 1.250 177.284 176.094 -0.100 0.000 1.053 129 V CA -0.692 61.601 62.300 -0.011 0.000 0.987 129 V CB 1.451 33.320 31.823 0.077 0.000 1.006 129 V HN 0.604 nan 8.190 nan 0.000 0.472 130 R N 2.804 123.259 120.500 -0.076 0.000 2.489 130 R HA 0.204 4.544 4.340 -0.000 0.000 0.287 130 R C 0.174 176.396 176.300 -0.130 0.000 1.053 130 R CA -0.304 55.736 56.100 -0.100 0.000 1.036 130 R CB 0.315 30.578 30.300 -0.062 0.000 0.966 130 R HN 0.441 nan 8.270 nan 0.000 0.432 131 V N 2.794 122.597 119.914 -0.186 0.000 2.446 131 V HA -0.050 4.070 4.120 -0.000 0.000 0.244 131 V C 1.711 177.730 176.094 -0.125 0.000 1.039 131 V CA 1.182 63.350 62.300 -0.220 0.000 1.045 131 V CB -0.625 31.003 31.823 -0.325 0.000 0.681 131 V HN 0.753 nan 8.190 nan 0.000 0.459 132 R N 1.130 121.586 120.500 -0.073 0.000 4.390 132 R HA 0.329 4.669 4.340 -0.000 0.000 0.229 132 R C 0.784 177.071 176.300 -0.022 0.000 1.674 132 R CA 0.534 56.612 56.100 -0.036 0.000 1.526 132 R CB -0.576 29.710 30.300 -0.023 0.000 1.418 132 R HN 0.565 nan 8.270 nan 0.000 0.790 133 G N 2.764 111.555 108.800 -0.015 0.000 2.367 133 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.295 133 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.295 133 G C -0.351 174.555 174.900 0.010 0.000 1.019 133 G CA -0.014 45.089 45.100 0.006 0.000 1.224 133 G HN 0.453 nan 8.290 nan 0.000 0.510 134 Q N -0.365 119.438 119.800 0.004 0.000 2.249 134 Q HA 0.526 4.866 4.340 -0.000 0.000 0.226 134 Q C 0.949 176.991 176.000 0.069 0.000 0.983 134 Q CA -0.362 55.443 55.803 0.003 0.000 0.930 134 Q CB 0.350 29.059 28.738 -0.048 0.000 1.193 134 Q HN 0.898 nan 8.270 nan 0.000 0.508 135 H N -1.145 117.927 119.070 0.004 0.000 3.044 135 H HA 0.043 4.599 4.556 -0.000 0.000 0.356 135 H C 0.108 175.438 175.328 0.003 0.000 1.134 135 H CA 1.114 57.164 56.048 0.004 0.000 1.387 135 H CB 0.406 30.170 29.762 0.003 0.000 1.325 135 H HN 0.637 nan 8.280 nan 0.000 0.609 136 T N -1.866 112.897 114.554 0.349 0.000 3.266 136 T HA 0.044 4.394 4.350 -0.000 0.000 0.264 136 T C 1.335 176.104 174.700 0.116 0.000 0.839 136 T CA -0.067 62.156 62.100 0.205 0.000 0.828 136 T CB -0.281 68.649 68.868 0.103 0.000 1.255 136 T HN 0.382 nan 8.240 nan 0.000 0.652 137 K N 2.484 122.901 120.400 0.029 0.000 2.285 137 K HA -0.183 4.136 4.320 -0.000 0.000 0.214 137 K C 0.974 177.532 176.600 -0.070 0.000 1.015 137 K CA 2.732 58.957 56.287 -0.103 0.000 0.930 137 K CB -1.209 31.105 32.500 -0.309 0.000 0.887 137 K HN 0.746 nan 8.250 nan 0.000 0.486 138 T N -3.188 111.433 114.554 0.111 0.000 2.612 138 T HA 0.473 4.823 4.350 -0.000 0.000 0.296 138 T C -1.252 173.613 174.700 0.276 0.000 1.148 138 T CA -0.408 61.810 62.100 0.196 0.000 1.077 138 T CB 1.295 70.288 68.868 0.207 0.000 1.591 138 T HN 0.386 nan 8.240 nan 0.000 0.479 139 T N -1.584 113.060 114.554 0.150 0.000 1.309 139 T HA 0.245 4.595 4.350 -0.000 0.000 0.685 139 T C 0.484 175.173 174.700 -0.018 0.000 0.967 139 T CA 0.567 62.684 62.100 0.029 0.000 3.630 139 T CB -1.830 66.963 68.868 -0.126 0.000 2.070 139 T HN 2.398 nan 8.240 nan 0.000 0.393 140 G N 0.723 109.515 108.800 -0.013 0.000 4.112 140 G HA2 0.519 4.479 3.960 -0.000 0.000 0.223 140 G HA3 0.519 4.479 3.960 -0.000 0.000 0.223 140 G C 0.687 175.583 174.900 -0.006 0.000 0.883 140 G CA 0.933 46.024 45.100 -0.015 0.000 1.195 140 G HN 1.374 nan 8.290 nan 0.000 0.730 141 R N -0.261 120.236 120.500 -0.005 0.000 2.096 141 R HA 0.254 4.594 4.340 -0.000 0.000 0.235 141 R C 2.589 178.885 176.300 -0.006 0.000 1.127 141 R CA 2.589 58.688 56.100 -0.002 0.000 0.968 141 R CB -1.152 nan 30.300 nan 0.000 0.861 141 R HN 1.004 nan 8.270 nan 0.000 0.440 142 R N 0.033 120.526 120.500 -0.012 0.000 2.073 142 R HA 0.098 4.438 4.340 -0.000 0.000 0.229 142 R C 2.962 179.254 176.300 -0.014 0.000 1.120 142 R CA 1.590 57.682 56.100 -0.013 0.000 0.967 142 R CB -1.842 nan 30.300 nan 0.000 0.862 142 R HN 0.672 nan 8.270 nan 0.000 0.436 143 G N -0.751 108.040 108.800 -0.016 0.000 2.450 143 G HA2 0.036 3.996 3.960 -0.000 0.000 0.220 143 G HA3 0.036 3.996 3.960 -0.000 0.000 0.220 143 G C 1.469 176.361 174.900 -0.013 0.000 1.130 143 G CA 2.067 47.157 45.100 -0.017 0.000 0.760 143 G HN 0.979 nan 8.290 nan 0.000 0.557 144 K N -2.291 118.105 120.400 -0.008 0.000 2.582 144 K HA 0.624 4.944 4.320 -0.000 0.000 0.191 144 K C 0.584 177.182 176.600 -0.004 0.000 1.593 144 K CA 1.553 57.836 56.287 -0.007 0.000 1.040 144 K CB -0.402 nan 32.500 nan 0.000 1.374 144 K HN 1.190 nan 8.250 nan 0.000 0.608 145 T N -2.044 112.508 114.554 -0.002 0.000 2.669 145 T HA 0.758 5.108 4.350 -0.000 0.000 0.302 145 T C 0.093 174.792 174.700 -0.001 0.000 1.659 145 T CA 0.211 62.310 62.100 -0.002 0.000 0.979 145 T CB -0.583 nan 68.868 nan 0.000 1.895 145 T HN 1.358 nan 8.240 nan 0.000 0.466 146 V N 0.527 120.441 119.914 -0.001 0.000 3.319 146 V HA 0.698 4.818 4.120 -0.000 0.000 0.303 146 V C 1.219 177.314 176.094 0.002 0.000 1.094 146 V CA -0.058 62.242 62.300 0.000 0.000 1.106 146 V CB 0.127 nan 31.823 nan 0.000 1.099 146 V HN 1.643 nan 8.190 nan 0.000 0.476 147 G N 0.653 109.455 108.800 0.003 0.000 2.299 147 G HA2 0.615 4.575 3.960 -0.000 0.000 0.256 147 G HA3 0.615 4.575 3.960 -0.000 0.000 0.256 147 G C -0.351 174.551 174.900 0.003 0.000 1.259 147 G CA 0.758 45.860 45.100 0.004 0.000 0.943 147 G HN 2.145 nan 8.290 nan 0.000 0.479 148 V N 1.647 121.563 119.914 0.003 0.000 2.376 148 V HA 0.743 4.863 4.120 -0.000 0.000 0.287 148 V C 1.097 177.192 176.094 0.002 0.000 1.015 148 V CA 0.099 62.401 62.300 0.002 0.000 0.834 148 V CB 0.598 nan 31.823 nan 0.000 1.001 148 V HN 1.294 nan 8.190 nan 0.000 0.428 149 S N 4.071 119.772 115.700 0.002 0.000 2.229 149 S HA -0.118 4.352 4.470 -0.000 0.000 0.519 149 S C 1.922 176.523 174.600 0.001 0.000 0.944 149 S CA 4.310 62.511 58.200 0.001 0.000 3.203 149 S CB -0.590 nan 63.200 nan 0.000 2.229 149 S HN 1.972 nan 8.310 nan 0.000 0.473 150 K N -0.998 119.402 120.400 0.001 0.000 2.521 150 K HA 0.598 4.918 4.320 -0.000 0.000 0.182 150 K C 1.961 178.561 176.600 -0.000 0.000 1.096 150 K CA 2.828 59.115 56.287 0.000 0.000 1.167 150 K CB -1.441 nan 32.500 nan 0.000 1.596 150 K HN 1.565 nan 8.250 nan 0.000 0.467 151 K N -2.688 117.712 120.400 -0.001 0.000 2.775 151 K HA 0.640 4.960 4.320 -0.000 0.000 0.291 151 K C 0.894 177.493 176.600 -0.002 0.000 2.450 151 K CA 1.622 57.908 56.287 -0.002 0.000 1.301 151 K CB -0.491 nan 32.500 nan 0.000 2.963 151 K HN 1.489 nan 8.250 nan 0.000 0.554 152 R N 0.000 120.498 120.500 -0.003 0.000 2.786 152 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 152 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 152 R CB 0.000 nan 30.300 nan 0.000 0.687 152 R HN 0.000 nan 8.270 nan 0.000 0.535