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 1z54_1_A DATA FIRST_RESID 1 DATA SEQUENCE MESVTRIKVR YAETDQMGVV HHSVYAVYLE AARVDFLERA GLPYHRVEAR DATA SEQUENCE GVFFPVVELG LTFRAPARFG EVVEVRTRLA ELSSRALLFR YRVEREGVLL DATA SEQUENCE AEGFTRHLCQ VGERAARIPE DIYRALSVLH LK 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 0.000 176.347 176.300 0.078 0.000 1.140 1 M CA 0.000 55.338 55.300 0.064 0.000 0.988 1 M CB 0.000 32.627 32.600 0.046 0.000 1.302 2 E N 0.210 120.484 120.200 0.124 0.000 2.038 2 E HA 0.280 4.635 4.350 0.008 0.000 0.190 2 E C 0.437 177.113 176.600 0.128 0.000 0.967 2 E CA 1.149 57.634 56.400 0.142 0.000 0.816 2 E CB 0.159 30.018 29.700 0.266 0.000 0.784 2 E HN 0.635 nan 8.360 nan 0.000 0.456 3 S N 0.162 115.992 115.700 0.218 0.000 2.568 3 S HA 0.592 5.067 4.470 0.008 0.000 0.302 3 S C -0.345 174.353 174.600 0.163 0.000 1.082 3 S CA -0.835 57.465 58.200 0.166 0.000 1.009 3 S CB 2.212 65.534 63.200 0.203 0.000 1.069 3 S HN -0.090 nan 8.310 nan 0.000 0.500 4 V N 2.043 122.023 119.914 0.111 0.000 2.588 4 V HA 0.578 4.702 4.120 0.008 0.000 0.304 4 V C -0.419 175.723 176.094 0.080 0.000 1.042 4 V CA -0.531 61.826 62.300 0.095 0.000 0.877 4 V CB 1.904 33.766 31.823 0.065 0.000 0.996 4 V HN 1.060 nan 8.190 nan 0.000 0.425 5 T N 5.037 119.639 114.554 0.080 0.000 2.791 5 T HA 0.474 4.829 4.350 0.008 0.000 0.288 5 T C -0.119 174.586 174.700 0.009 0.000 0.999 5 T CA -0.599 61.532 62.100 0.051 0.000 0.952 5 T CB 0.811 69.720 68.868 0.068 0.000 0.938 5 T HN 0.517 nan 8.240 nan 0.000 0.444 6 R N 2.773 123.268 120.500 -0.009 0.000 2.308 6 R HA 0.579 4.923 4.340 0.008 0.000 0.305 6 R C -0.459 175.793 176.300 -0.081 0.000 1.053 6 R CA -0.362 55.714 56.100 -0.039 0.000 0.957 6 R CB 0.821 31.106 30.300 -0.026 0.000 1.022 6 R HN 0.566 nan 8.270 nan 0.000 0.461 7 I N 2.732 123.214 120.570 -0.147 0.000 2.468 7 I HA 0.200 4.374 4.170 0.008 0.000 0.285 7 I C -0.297 175.690 176.117 -0.217 0.000 1.039 7 I CA -0.721 60.441 61.300 -0.230 0.000 1.074 7 I CB 2.043 39.762 38.000 -0.469 0.000 1.228 7 I HN 0.384 nan 8.210 nan 0.000 0.436 8 K N 6.171 126.493 120.400 -0.130 0.000 2.312 8 K HA 0.363 4.688 4.320 0.008 0.000 0.287 8 K C -0.535 176.036 176.600 -0.048 0.000 1.062 8 K CA -0.443 55.795 56.287 -0.081 0.000 0.934 8 K CB 0.958 33.435 32.500 -0.037 0.000 1.027 8 K HN 0.385 nan 8.250 nan 0.000 0.478 9 V N 4.950 124.851 119.914 -0.022 0.000 2.694 9 V HA -0.028 4.096 4.120 0.008 0.000 0.306 9 V C 0.625 176.870 176.094 0.252 0.000 1.054 9 V CA 0.387 62.753 62.300 0.110 0.000 1.161 9 V CB 0.467 32.377 31.823 0.145 0.000 0.916 9 V HN 0.763 nan 8.190 nan 0.000 0.490 10 R N 2.448 123.108 120.500 0.266 0.000 2.474 10 R HA 0.293 4.638 4.340 0.008 0.000 0.295 10 R C 0.571 177.015 176.300 0.240 0.000 0.980 10 R CA -0.558 55.714 56.100 0.286 0.000 0.934 10 R CB 0.710 31.114 30.300 0.173 0.000 1.101 10 R HN 0.698 nan 8.270 nan 0.000 0.469 11 Y N 2.501 122.772 120.300 -0.049 0.000 2.114 11 Y HA -0.320 4.234 4.550 0.007 0.000 0.282 11 Y C 1.984 177.762 175.900 -0.204 0.000 1.165 11 Y CA 2.466 60.283 58.100 -0.472 0.000 1.148 11 Y CB -0.102 37.904 38.460 -0.758 0.000 0.972 11 Y HN 0.792 nan 8.280 nan 0.000 0.504 12 A N -0.023 122.802 122.820 0.009 0.000 2.076 12 A HA -0.225 4.100 4.320 0.008 0.000 0.220 12 A C 1.895 179.429 177.584 -0.083 0.000 1.160 12 A CA 1.941 53.959 52.037 -0.030 0.000 0.653 12 A CB -0.658 18.348 19.000 0.011 0.000 0.801 12 A HN 0.701 nan 8.150 nan 0.000 0.455 13 E N 0.082 120.249 120.200 -0.055 0.000 2.481 13 E HA 0.006 4.361 4.350 0.008 0.000 0.195 13 E C 0.608 177.164 176.600 -0.073 0.000 1.047 13 E CA 0.486 56.852 56.400 -0.056 0.000 0.867 13 E CB -0.127 29.575 29.700 0.004 0.000 0.858 13 E HN 0.734 nan 8.360 nan 0.000 0.513 14 T N 0.476 114.947 114.554 -0.139 0.000 2.904 14 T HA 0.185 4.540 4.350 0.008 0.000 0.290 14 T C -0.027 174.599 174.700 -0.125 0.000 1.018 14 T CA -0.959 61.061 62.100 -0.134 0.000 1.075 14 T CB 1.455 70.170 68.868 -0.255 0.000 0.986 14 T HN -0.044 nan 8.240 nan 0.000 0.523 15 D N 1.011 121.384 120.400 -0.045 0.000 2.567 15 D HA 0.205 4.849 4.640 0.008 0.000 0.275 15 D C 1.253 177.530 176.300 -0.040 0.000 1.195 15 D CA -0.724 53.266 54.000 -0.016 0.000 1.087 15 D CB 0.363 41.237 40.800 0.124 0.000 1.165 15 D HN 0.563 nan 8.370 nan 0.000 0.609 16 Q N -1.168 118.622 119.800 -0.016 0.000 2.224 16 Q HA 0.019 4.363 4.340 0.008 0.000 0.203 16 Q C 1.859 177.854 176.000 -0.008 0.000 0.970 16 Q CA 0.959 56.751 55.803 -0.018 0.000 0.865 16 Q CB -0.161 28.572 28.738 -0.008 0.000 0.922 16 Q HN 0.485 nan 8.270 nan 0.000 0.445 17 M N -0.789 118.813 119.600 0.003 0.000 2.659 17 M HA 0.031 4.516 4.480 0.008 0.000 0.243 17 M C 0.714 177.017 176.300 0.005 0.000 1.111 17 M CA 0.717 56.020 55.300 0.004 0.000 1.070 17 M CB 0.321 32.923 32.600 0.003 0.000 1.525 17 M HN 0.399 nan 8.290 nan 0.000 0.517 18 G N 1.333 110.130 108.800 -0.005 0.000 2.160 18 G HA2 -0.187 3.777 3.960 0.008 0.000 0.244 18 G HA3 -0.187 3.777 3.960 0.008 0.000 0.244 18 G C -0.067 174.843 174.900 0.017 0.000 1.022 18 G CA 0.197 45.295 45.100 -0.004 0.000 0.741 18 G HN 0.530 nan 8.290 nan 0.000 0.508 19 V N -3.835 116.092 119.914 0.021 0.000 3.141 19 V HA 0.874 4.999 4.120 0.008 0.000 0.312 19 V C 0.768 176.897 176.094 0.057 0.000 1.157 19 V CA -1.234 61.098 62.300 0.054 0.000 1.041 19 V CB 1.888 33.747 31.823 0.061 0.000 1.071 19 V HN 0.623 nan 8.190 nan 0.000 0.441 20 V N 2.564 122.535 119.914 0.094 0.000 2.529 20 V HA 0.099 4.224 4.120 0.008 0.000 0.292 20 V C 0.807 176.959 176.094 0.098 0.000 1.028 20 V CA 0.130 62.463 62.300 0.055 0.000 1.074 20 V CB -0.262 31.541 31.823 -0.035 0.000 0.958 20 V HN 1.042 nan 8.190 nan 0.000 0.481 21 H N 4.970 124.001 119.070 -0.064 0.000 2.928 21 H HA -0.011 4.549 4.556 0.008 0.000 0.338 21 H C 1.477 176.767 175.328 -0.063 0.000 1.047 21 H CA 0.519 56.506 56.048 -0.100 0.000 1.435 21 H CB 0.725 30.372 29.762 -0.190 0.000 1.428 21 H HN 0.963 nan 8.280 nan 0.000 0.590 22 H N 1.629 120.345 119.070 -0.590 0.000 2.460 22 H HA -0.172 4.389 4.556 0.007 0.000 0.297 22 H C 1.858 177.171 175.328 -0.025 0.000 1.103 22 H CA 1.502 57.257 56.048 -0.489 0.000 1.292 22 H CB -0.003 29.114 29.762 -1.076 0.000 1.376 22 H HN 0.447 nan 8.280 nan 0.000 0.531 23 S N 0.207 115.676 115.700 -0.385 0.000 2.453 23 S HA -0.057 4.417 4.470 0.008 0.000 0.231 23 S C 2.044 176.630 174.600 -0.024 0.000 1.005 23 S CA 0.577 58.731 58.200 -0.076 0.000 0.949 23 S CB -0.545 62.632 63.200 -0.040 0.000 0.774 23 S HN 0.285 nan 8.310 nan 0.000 0.510 24 V N 0.869 120.738 119.914 -0.075 0.000 2.515 24 V HA -0.131 3.994 4.120 0.008 0.000 0.250 24 V C 2.106 177.888 176.094 -0.520 0.000 1.058 24 V CA 1.593 63.699 62.300 -0.324 0.000 1.064 24 V CB -1.159 30.382 31.823 -0.470 0.000 0.675 24 V HN 0.515 nan 8.190 nan 0.000 0.461 25 Y N 0.701 120.803 120.300 -0.329 0.000 2.193 25 Y HA -0.267 4.286 4.550 0.006 0.000 0.285 25 Y C 2.526 178.328 175.900 -0.163 0.000 1.166 25 Y CA 1.482 59.450 58.100 -0.220 0.000 1.181 25 Y CB -0.644 37.875 38.460 0.099 0.000 0.976 25 Y HN 0.230 nan 8.280 nan 0.000 0.520 26 A N -0.560 122.265 122.820 0.009 0.000 1.972 26 A HA -0.140 4.184 4.320 0.008 0.000 0.219 26 A C 2.346 179.881 177.584 -0.082 0.000 1.169 26 A CA 1.794 53.791 52.037 -0.067 0.000 0.635 26 A CB -1.064 17.905 19.000 -0.052 0.000 0.810 26 A HN 0.275 nan 8.150 nan 0.000 0.446 27 V N -1.355 118.506 119.914 -0.088 0.000 2.358 27 V HA -0.265 3.859 4.120 0.008 0.000 0.246 27 V C 2.275 178.415 176.094 0.077 0.000 1.047 27 V CA 1.623 63.904 62.300 -0.032 0.000 1.035 27 V CB -1.034 30.758 31.823 -0.052 0.000 0.658 27 V HN 0.722 nan 8.190 nan 0.000 0.452 28 Y N -0.387 119.861 120.300 -0.087 0.000 2.181 28 Y HA -0.194 4.360 4.550 0.007 0.000 0.288 28 Y C 2.469 178.296 175.900 -0.122 0.000 1.146 28 Y CA 0.808 58.852 58.100 -0.093 0.000 1.164 28 Y CB -0.118 38.272 38.460 -0.118 0.000 0.982 28 Y HN 0.207 nan 8.280 nan 0.000 0.515 29 L N 0.109 121.298 121.223 -0.058 0.000 2.046 29 L HA -0.238 4.107 4.340 0.008 0.000 0.208 29 L C 2.457 179.186 176.870 -0.235 0.000 1.077 29 L CA 1.532 56.124 54.840 -0.412 0.000 0.747 29 L CB -0.568 41.041 42.059 -0.751 0.000 0.896 29 L HN 0.324 nan 8.230 nan 0.000 0.432 30 E N 0.571 120.702 120.200 -0.116 0.000 2.077 30 E HA -0.231 4.123 4.350 0.008 0.000 0.193 30 E C 2.236 178.827 176.600 -0.015 0.000 0.989 30 E CA 1.207 57.571 56.400 -0.060 0.000 0.800 30 E CB 0.027 29.709 29.700 -0.030 0.000 0.746 30 E HN 0.427 nan 8.360 nan 0.000 0.452 31 A N 1.282 124.118 122.820 0.026 0.000 1.908 31 A HA -0.138 4.186 4.320 0.008 0.000 0.218 31 A C 2.411 180.031 177.584 0.061 0.000 1.181 31 A CA 1.985 54.051 52.037 0.049 0.000 0.627 31 A CB -0.843 18.192 19.000 0.059 0.000 0.818 31 A HN 0.435 nan 8.150 nan 0.000 0.445 32 A N -0.384 122.482 122.820 0.076 0.000 1.898 32 A HA -0.144 4.180 4.320 0.008 0.000 0.216 32 A C 2.246 179.927 177.584 0.161 0.000 1.181 32 A CA 1.746 53.868 52.037 0.142 0.000 0.620 32 A CB -0.504 18.621 19.000 0.209 0.000 0.819 32 A HN 0.576 nan 8.150 nan 0.000 0.442 33 R N -0.390 120.167 120.500 0.095 0.000 2.083 33 R HA -0.110 4.235 4.340 0.008 0.000 0.237 33 R C 1.903 178.168 176.300 -0.059 0.000 1.137 33 R CA 1.881 57.896 56.100 -0.142 0.000 0.951 33 R CB -0.487 29.599 30.300 -0.357 0.000 0.851 33 R HN 0.264 nan 8.270 nan 0.000 0.434 34 V N 1.423 121.328 119.914 -0.016 0.000 2.343 34 V HA -0.237 3.888 4.120 0.008 0.000 0.247 34 V C 1.945 178.123 176.094 0.140 0.000 1.051 34 V CA 2.252 64.589 62.300 0.061 0.000 1.036 34 V CB -0.574 31.294 31.823 0.075 0.000 0.654 34 V HN 0.476 nan 8.190 nan 0.000 0.451 35 D N -0.659 119.823 120.400 0.137 0.000 2.117 35 D HA -0.215 4.430 4.640 0.008 0.000 0.198 35 D C 1.935 178.339 176.300 0.174 0.000 0.982 35 D CA 1.254 55.337 54.000 0.138 0.000 0.828 35 D CB -0.197 40.673 40.800 0.117 0.000 0.967 35 D HN 0.376 nan 8.370 nan 0.000 0.464 36 F N 0.804 120.787 119.950 0.055 0.000 2.069 36 F HA -0.124 4.407 4.527 0.006 0.000 0.298 36 F C 2.050 177.903 175.800 0.089 0.000 1.113 36 F CA 1.402 59.447 58.000 0.074 0.000 1.214 36 F CB -0.417 38.639 39.000 0.092 0.000 0.978 36 F HN -0.017 nan 8.300 nan 0.000 0.474 37 L N 0.130 121.604 121.223 0.418 0.000 2.042 37 L HA -0.232 4.113 4.340 0.008 0.000 0.210 37 L C 2.541 179.505 176.870 0.157 0.000 1.076 37 L CA 1.972 57.001 54.840 0.315 0.000 0.749 37 L CB -0.816 41.445 42.059 0.337 0.000 0.893 37 L HN 0.320 nan 8.230 nan 0.000 0.432 38 E N 0.531 120.815 120.200 0.140 0.000 2.031 38 E HA -0.243 4.111 4.350 0.008 0.000 0.193 38 E C 2.307 178.927 176.600 0.033 0.000 0.994 38 E CA 1.158 57.616 56.400 0.096 0.000 0.800 38 E CB 0.017 29.788 29.700 0.118 0.000 0.752 38 E HN 0.323 nan 8.360 nan 0.000 0.447 39 R N 0.002 120.501 120.500 -0.001 0.000 2.170 39 R HA -0.118 4.227 4.340 0.008 0.000 0.242 39 R C 2.084 178.323 176.300 -0.101 0.000 1.145 39 R CA 1.082 57.149 56.100 -0.056 0.000 0.984 39 R CB -0.283 29.965 30.300 -0.087 0.000 0.869 39 R HN 0.180 nan 8.270 nan 0.000 0.455 40 A N 0.076 122.817 122.820 -0.132 0.000 2.238 40 A HA 0.243 4.567 4.320 0.008 0.000 0.208 40 A C 1.333 178.891 177.584 -0.044 0.000 1.177 40 A CA 0.619 52.578 52.037 -0.131 0.000 0.804 40 A CB -0.125 18.774 19.000 -0.168 0.000 0.823 40 A HN 0.433 nan 8.150 nan 0.000 0.482 41 G N -1.838 106.952 108.800 -0.018 0.000 2.137 41 G HA2 -0.158 3.806 3.960 0.008 0.000 0.237 41 G HA3 -0.158 3.806 3.960 0.008 0.000 0.237 41 G C -0.090 174.818 174.900 0.013 0.000 1.002 41 G CA 0.355 45.454 45.100 -0.002 0.000 0.702 41 G HN 0.521 nan 8.290 nan 0.000 0.515 42 L N 1.609 122.857 121.223 0.041 0.000 2.839 42 L HA 0.347 4.691 4.340 0.008 0.000 0.259 42 L C -1.749 175.166 176.870 0.076 0.000 1.369 42 L CA -1.967 52.913 54.840 0.066 0.000 0.845 42 L CB 0.984 43.131 42.059 0.145 0.000 1.181 42 L HN 0.006 nan 8.230 nan 0.000 0.529 43 P HA -0.171 nan 4.420 nan 0.000 0.258 43 P C 0.660 177.925 177.300 -0.058 0.000 1.172 43 P CA 0.280 63.381 63.100 0.001 0.000 0.762 43 P CB 0.592 32.230 31.700 -0.104 0.000 0.764 44 Y N 5.072 125.376 120.300 0.006 0.000 2.256 44 Y HA -0.274 4.280 4.550 0.008 0.000 0.288 44 Y C 2.546 178.427 175.900 -0.032 0.000 1.155 44 Y CA 2.240 60.344 58.100 0.006 0.000 1.203 44 Y CB -0.913 37.603 38.460 0.094 0.000 0.980 44 Y HN 0.573 nan 8.280 nan 0.000 0.530 45 H N -2.284 116.756 119.070 -0.049 0.000 2.423 45 H HA 0.022 4.582 4.556 0.007 0.000 0.297 45 H C 2.140 177.365 175.328 -0.172 0.000 1.075 45 H CA 1.502 57.481 56.048 -0.114 0.000 1.342 45 H CB -0.507 29.248 29.762 -0.011 0.000 1.395 45 H HN 0.139 nan 8.280 nan 0.000 0.530 46 R N 0.680 120.761 120.500 -0.698 0.000 2.115 46 R HA -0.011 4.334 4.340 0.008 0.000 0.226 46 R C 2.195 178.284 176.300 -0.352 0.000 1.100 46 R CA 1.019 56.853 56.100 -0.443 0.000 0.980 46 R CB -0.014 30.021 30.300 -0.442 0.000 0.875 46 R HN 0.256 nan 8.270 nan 0.000 0.445 47 V N 1.466 121.129 119.914 -0.419 0.000 2.295 47 V HA -0.220 3.905 4.120 0.008 0.000 0.246 47 V C 2.007 177.734 176.094 -0.612 0.000 1.049 47 V CA 1.781 63.802 62.300 -0.465 0.000 1.024 47 V CB -0.424 31.097 31.823 -0.504 0.000 0.648 47 V HN 0.329 nan 8.190 nan 0.000 0.447 48 E N 0.384 120.139 120.200 -0.741 0.000 2.268 48 E HA -0.130 4.224 4.350 0.008 0.000 0.195 48 E C 2.196 178.535 176.600 -0.434 0.000 0.995 48 E CA 1.102 57.060 56.400 -0.736 0.000 0.836 48 E CB -0.243 29.197 29.700 -0.432 0.000 0.763 48 E HN 0.603 nan 8.360 nan 0.000 0.491 49 A N 1.138 123.781 122.820 -0.295 0.000 2.168 49 A HA -0.094 4.231 4.320 0.008 0.000 0.215 49 A C 1.833 179.312 177.584 -0.174 0.000 1.152 49 A CA 0.695 52.633 52.037 -0.165 0.000 0.716 49 A CB -0.130 18.805 19.000 -0.109 0.000 0.794 49 A HN 0.050 nan 8.150 nan 0.000 0.465 50 R N -1.346 119.001 120.500 -0.255 0.000 2.393 50 R HA 0.272 4.617 4.340 0.008 0.000 0.244 50 R C 0.950 177.100 176.300 -0.249 0.000 0.920 50 R CA 0.459 56.433 56.100 -0.210 0.000 1.076 50 R CB 0.171 30.349 30.300 -0.203 0.000 1.119 50 R HN 0.560 nan 8.270 nan 0.000 0.524 51 G N 1.017 109.600 108.800 -0.362 0.000 2.182 51 G HA2 -0.229 3.736 3.960 0.008 0.000 0.248 51 G HA3 -0.229 3.736 3.960 0.008 0.000 0.248 51 G C -0.193 174.313 174.900 -0.658 0.000 1.042 51 G CA 0.031 44.896 45.100 -0.391 0.000 0.775 51 G HN 0.137 nan 8.290 nan 0.000 0.501 52 V N -0.073 119.249 119.914 -0.987 0.000 2.540 52 V HA 0.855 4.980 4.120 0.008 0.000 0.302 52 V C -0.201 175.185 176.094 -1.180 0.000 1.035 52 V CA -0.822 60.992 62.300 -0.810 0.000 0.873 52 V CB 1.434 32.952 31.823 -0.507 0.000 0.992 52 V HN 0.280 nan 8.190 nan 0.000 0.428 53 F N 2.960 122.787 119.950 -0.205 0.000 2.588 53 F HA 0.625 5.157 4.527 0.007 0.000 0.314 53 F C -0.277 175.542 175.800 0.033 0.000 1.069 53 F CA -0.944 57.000 58.000 -0.094 0.000 0.931 53 F CB 1.944 40.977 39.000 0.054 0.000 1.260 53 F HN 0.299 nan 8.300 nan 0.000 0.465 54 F N 2.927 123.207 119.950 0.550 0.000 2.471 54 F HA 0.288 4.820 4.527 0.008 0.000 0.318 54 F C -2.246 173.811 175.800 0.427 0.000 1.308 54 F CA -2.109 56.118 58.000 0.379 0.000 1.162 54 F CB 0.505 39.617 39.000 0.186 0.000 1.383 54 F HN 0.094 nan 8.300 nan 0.000 0.552 55 P HA 0.001 nan 4.420 nan 0.000 0.269 55 P C -0.159 177.284 177.300 0.240 0.000 1.209 55 P CA 0.101 63.395 63.100 0.323 0.000 0.776 55 P CB 1.888 33.710 31.700 0.202 0.000 0.876 56 V N 3.605 123.551 119.914 0.053 0.000 2.455 56 V HA 0.009 4.133 4.120 0.008 0.000 0.273 56 V C 1.736 177.779 176.094 -0.085 0.000 1.045 56 V CA 0.154 62.333 62.300 -0.202 0.000 0.976 56 V CB 0.891 32.600 31.823 -0.191 0.000 0.993 56 V HN 0.514 nan 8.190 nan 0.000 0.475 57 V N 1.319 121.184 119.914 -0.081 0.000 3.621 57 V HA 0.439 4.563 4.120 0.008 0.000 0.263 57 V C 0.473 176.563 176.094 -0.007 0.000 1.272 57 V CA 0.466 62.761 62.300 -0.008 0.000 1.080 57 V CB 0.081 31.926 31.823 0.037 0.000 0.816 57 V HN 0.844 nan 8.190 nan 0.000 0.451 58 E N 0.033 120.214 120.200 -0.031 0.000 2.354 58 E HA 0.561 4.915 4.350 0.008 0.000 0.283 58 E C -2.244 174.280 176.600 -0.127 0.000 0.938 58 E CA -0.727 55.671 56.400 -0.004 0.000 0.777 58 E CB 2.743 32.527 29.700 0.140 0.000 1.222 58 E HN 0.264 nan 8.360 nan 0.000 0.423 59 L N 2.417 123.502 121.223 -0.230 0.000 2.370 59 L HA 0.929 5.273 4.340 0.008 0.000 0.266 59 L C -1.064 175.433 176.870 -0.622 0.000 1.002 59 L CA -0.169 54.407 54.840 -0.441 0.000 0.818 59 L CB 2.189 44.097 42.059 -0.252 0.000 1.325 59 L HN 0.542 nan 8.230 nan 0.000 0.418 60 G N 4.404 112.612 108.800 -0.987 0.000 2.741 60 G HA2 0.643 4.608 3.960 0.008 0.000 0.293 60 G HA3 0.643 4.608 3.960 0.008 0.000 0.293 60 G C -2.199 172.424 174.900 -0.461 0.000 1.457 60 G CA -0.411 44.266 45.100 -0.704 0.000 1.098 60 G HN 0.665 nan 8.290 nan 0.000 0.536 61 L N 1.264 122.287 121.223 -0.333 0.000 2.455 61 L HA 0.628 4.972 4.340 0.008 0.000 0.264 61 L C -0.445 176.059 176.870 -0.609 0.000 0.968 61 L CA -0.648 53.887 54.840 -0.508 0.000 0.827 61 L CB 3.025 44.667 42.059 -0.695 0.000 1.317 61 L HN 0.498 nan 8.230 nan 0.000 0.407 62 T N 2.703 116.902 114.554 -0.591 0.000 2.815 62 T HA 0.528 4.882 4.350 0.008 0.000 0.289 62 T C -0.729 173.645 174.700 -0.542 0.000 1.000 62 T CA -0.276 61.571 62.100 -0.421 0.000 0.958 62 T CB 0.387 69.157 68.868 -0.163 0.000 0.944 62 T HN 0.080 nan 8.240 nan 0.000 0.442 63 F N 3.322 123.171 119.950 -0.168 0.000 2.404 63 F HA 0.435 4.965 4.527 0.006 0.000 0.358 63 F C 1.620 177.352 175.800 -0.114 0.000 1.120 63 F CA -0.944 56.930 58.000 -0.211 0.000 1.144 63 F CB 0.963 39.790 39.000 -0.289 0.000 1.133 63 F HN 0.320 nan 8.300 nan 0.000 0.495 64 R N 2.218 122.751 120.500 0.055 0.000 2.123 64 R HA 0.474 4.818 4.340 0.008 0.000 0.209 64 R C 0.177 176.514 176.300 0.061 0.000 1.078 64 R CA 0.334 56.461 56.100 0.046 0.000 1.028 64 R CB 0.009 30.326 30.300 0.029 0.000 0.939 64 R HN 0.574 nan 8.270 nan 0.000 0.463 65 A N 2.233 125.104 122.820 0.084 0.000 2.549 65 A HA 0.621 4.945 4.320 0.008 0.000 0.297 65 A C -2.707 174.957 177.584 0.134 0.000 1.061 65 A CA -1.461 50.629 52.037 0.088 0.000 0.690 65 A CB 2.193 21.240 19.000 0.077 0.000 1.287 65 A HN -0.129 nan 8.150 nan 0.000 0.402 66 P HA 0.544 nan 4.420 nan 0.000 0.279 66 P C -0.394 177.022 177.300 0.194 0.000 1.252 66 P CA -0.069 63.137 63.100 0.176 0.000 0.811 66 P CB 1.640 33.407 31.700 0.112 0.000 1.035 67 A N 2.602 125.573 122.820 0.252 0.000 2.320 67 A HA 0.721 5.046 4.320 0.008 0.000 0.334 67 A C 0.006 177.675 177.584 0.142 0.000 1.147 67 A CA -0.735 51.415 52.037 0.188 0.000 0.820 67 A CB 1.030 20.156 19.000 0.210 0.000 1.218 67 A HN 0.522 nan 8.150 nan 0.000 0.482 68 R N -0.082 120.483 120.500 0.107 0.000 2.837 68 R HA 0.376 4.720 4.340 0.008 0.000 0.271 68 R C -1.194 175.183 176.300 0.127 0.000 0.993 68 R CA -0.704 55.463 56.100 0.111 0.000 0.931 68 R CB 1.894 32.248 30.300 0.089 0.000 1.206 68 R HN 0.718 nan 8.270 nan 0.000 0.474 69 F N 0.740 120.704 119.950 0.024 0.000 2.578 69 F HA 0.227 4.759 4.527 0.009 0.000 0.376 69 F C 1.136 176.973 175.800 0.062 0.000 1.085 69 F CA 2.044 60.073 58.000 0.048 0.000 1.260 69 F CB 0.607 39.642 39.000 0.058 0.000 1.095 69 F HN 0.832 nan 8.300 nan 0.000 0.573 70 G N 3.671 112.012 108.800 -0.765 0.000 2.253 70 G HA2 -0.206 3.759 3.960 0.008 0.000 0.209 70 G HA3 -0.206 3.759 3.960 0.008 0.000 0.209 70 G C -0.119 174.620 174.900 -0.268 0.000 0.997 70 G CA -0.013 44.736 45.100 -0.585 0.000 0.640 70 G HN 0.636 nan 8.290 nan 0.000 0.496 71 E N -0.574 119.529 120.200 -0.162 0.000 2.239 71 E HA 0.690 5.044 4.350 0.008 0.000 0.261 71 E C -0.673 175.881 176.600 -0.077 0.000 1.016 71 E CA -0.877 55.473 56.400 -0.083 0.000 0.882 71 E CB 2.707 32.391 29.700 -0.027 0.000 1.190 71 E HN 0.112 nan 8.360 nan 0.000 0.415 72 V N 1.653 121.531 119.914 -0.060 0.000 2.540 72 V HA 0.342 4.467 4.120 0.008 0.000 0.302 72 V C -0.400 175.659 176.094 -0.059 0.000 1.035 72 V CA -0.772 61.487 62.300 -0.069 0.000 0.873 72 V CB 1.639 33.427 31.823 -0.059 0.000 0.992 72 V HN 0.515 nan 8.190 nan 0.000 0.428 73 V N 1.604 121.461 119.914 -0.096 0.000 2.769 73 V HA 0.728 4.852 4.120 0.008 0.000 0.312 73 V C -0.495 175.561 176.094 -0.064 0.000 1.058 73 V CA -0.693 61.567 62.300 -0.067 0.000 0.952 73 V CB 2.006 33.779 31.823 -0.083 0.000 1.019 73 V HN 0.877 nan 8.190 nan 0.000 0.445 74 E N 1.790 121.984 120.200 -0.009 0.000 2.158 74 E HA 0.634 4.989 4.350 0.008 0.000 0.271 74 E C -1.477 175.151 176.600 0.047 0.000 0.911 74 E CA -0.737 55.670 56.400 0.012 0.000 0.767 74 E CB 2.408 32.123 29.700 0.026 0.000 1.120 74 E HN 0.642 nan 8.360 nan 0.000 0.405 75 V N 4.053 124.004 119.914 0.060 0.000 2.357 75 V HA 0.339 4.463 4.120 0.008 0.000 0.284 75 V C -0.172 176.014 176.094 0.154 0.000 1.018 75 V CA -0.751 61.621 62.300 0.121 0.000 0.841 75 V CB 1.129 33.026 31.823 0.123 0.000 0.991 75 V HN 0.569 nan 8.190 nan 0.000 0.437 76 R N 2.594 123.192 120.500 0.164 0.000 2.229 76 R HA 0.636 4.981 4.340 0.008 0.000 0.328 76 R C 0.044 176.442 176.300 0.165 0.000 1.009 76 R CA -0.221 55.969 56.100 0.150 0.000 0.864 76 R CB 1.666 32.033 30.300 0.111 0.000 1.085 76 R HN 0.777 nan 8.270 nan 0.000 0.453 77 T N 2.278 116.921 114.554 0.149 0.000 2.893 77 T HA 0.646 5.001 4.350 0.008 0.000 0.293 77 T C -0.903 173.781 174.700 -0.027 0.000 1.027 77 T CA -1.000 61.084 62.100 -0.027 0.000 0.988 77 T CB 1.223 70.041 68.868 -0.084 0.000 1.043 77 T HN 0.809 nan 8.240 nan 0.000 0.461 78 R N 2.547 122.914 120.500 -0.222 0.000 2.774 78 R HA 0.728 5.072 4.340 0.008 0.000 0.272 78 R C -1.675 174.375 176.300 -0.415 0.000 1.000 78 R CA -1.177 54.831 56.100 -0.154 0.000 0.906 78 R CB 1.092 31.387 30.300 -0.008 0.000 1.227 78 R HN 0.512 nan 8.270 nan 0.000 0.468 79 L N 2.588 123.576 121.223 -0.392 0.000 2.312 79 L HA 0.415 4.760 4.340 0.008 0.000 0.287 79 L C 0.666 177.377 176.870 -0.266 0.000 1.091 79 L CA 0.270 54.745 54.840 -0.609 0.000 0.846 79 L CB 0.906 42.689 42.059 -0.460 0.000 1.219 79 L HN 0.953 nan 8.230 nan 0.000 0.439 80 A N 4.212 126.860 122.820 -0.286 0.000 1.970 80 A HA 0.134 4.458 4.320 0.008 0.000 0.216 80 A C 0.637 178.195 177.584 -0.045 0.000 1.170 80 A CA 0.733 52.703 52.037 -0.112 0.000 0.645 80 A CB -0.091 18.837 19.000 -0.120 0.000 0.816 80 A HN 0.707 nan 8.150 nan 0.000 0.447 81 E N -1.545 118.508 120.200 -0.244 0.000 2.308 81 E HA 0.565 4.919 4.350 0.008 0.000 0.275 81 E C -1.949 174.287 176.600 -0.607 0.000 0.890 81 E CA -0.631 55.568 56.400 -0.335 0.000 0.754 81 E CB 2.283 31.875 29.700 -0.180 0.000 1.207 81 E HN 0.166 nan 8.360 nan 0.000 0.426 82 L N 2.197 122.897 121.223 -0.871 0.000 2.482 82 L HA 0.479 4.824 4.340 0.008 0.000 0.269 82 L C -1.043 175.681 176.870 -0.244 0.000 0.967 82 L CA -0.071 54.417 54.840 -0.586 0.000 0.851 82 L CB 1.624 43.256 42.059 -0.712 0.000 1.242 82 L HN 0.657 nan 8.230 nan 0.000 0.404 83 S N 1.603 117.264 115.700 -0.065 0.000 2.806 83 S HA 0.567 5.041 4.470 0.008 0.000 0.315 83 S C 0.938 175.614 174.600 0.126 0.000 1.127 83 S CA 0.049 58.277 58.200 0.048 0.000 0.918 83 S CB 1.165 64.367 63.200 0.005 0.000 1.240 83 S HN 0.791 nan 8.310 nan 0.000 0.552 84 S N 0.235 115.952 115.700 0.028 0.000 2.428 84 S HA 0.027 4.502 4.470 0.008 0.000 0.230 84 S C 1.307 175.910 174.600 0.004 0.000 1.014 84 S CA 0.386 58.535 58.200 -0.085 0.000 0.957 84 S CB -0.503 62.595 63.200 -0.170 0.000 0.784 84 S HN 0.735 nan 8.310 nan 0.000 0.499 85 R N 0.463 120.984 120.500 0.034 0.000 2.509 85 R HA 0.608 4.953 4.340 0.008 0.000 0.297 85 R C 0.096 176.448 176.300 0.088 0.000 0.951 85 R CA 0.450 56.590 56.100 0.067 0.000 1.103 85 R CB 1.177 31.508 30.300 0.051 0.000 1.283 85 R HN 0.422 nan 8.270 nan 0.000 0.534 86 A N 0.626 123.480 122.820 0.056 0.000 2.594 86 A HA 0.747 5.072 4.320 0.008 0.000 0.291 86 A C -1.846 175.714 177.584 -0.040 0.000 1.105 86 A CA -0.672 51.391 52.037 0.043 0.000 0.694 86 A CB 1.356 20.380 19.000 0.041 0.000 1.291 86 A HN 0.031 nan 8.150 nan 0.000 0.410 87 L N 0.485 121.680 121.223 -0.048 0.000 2.424 87 L HA 0.751 5.095 4.340 0.008 0.000 0.258 87 L C -0.924 175.897 176.870 -0.083 0.000 0.995 87 L CA -0.513 54.207 54.840 -0.201 0.000 0.821 87 L CB 1.948 43.791 42.059 -0.360 0.000 1.383 87 L HN 0.615 nan 8.230 nan 0.000 0.410 88 L N 2.222 123.291 121.223 -0.256 0.000 2.446 88 L HA 0.591 4.936 4.340 0.008 0.000 0.268 88 L C -1.686 175.015 176.870 -0.283 0.000 0.975 88 L CA -0.027 54.765 54.840 -0.081 0.000 0.848 88 L CB 1.367 43.382 42.059 -0.073 0.000 1.225 88 L HN 0.442 nan 8.230 nan 0.000 0.410 89 F N 4.287 124.204 119.950 -0.055 0.000 2.397 89 F HA 0.610 5.141 4.527 0.007 0.000 0.331 89 F C 0.743 176.361 175.800 -0.304 0.000 1.090 89 F CA -0.442 57.353 58.000 -0.341 0.000 1.065 89 F CB 1.391 40.069 39.000 -0.537 0.000 1.184 89 F HN 0.300 nan 8.300 nan 0.000 0.499 90 R N 1.959 122.271 120.500 -0.313 0.000 2.670 90 R HA 0.575 4.920 4.340 0.008 0.000 0.289 90 R C -1.783 174.350 176.300 -0.280 0.000 0.965 90 R CA -1.008 55.025 56.100 -0.112 0.000 0.899 90 R CB 2.107 32.390 30.300 -0.028 0.000 1.173 90 R HN 0.570 nan 8.270 nan 0.000 0.456 91 Y N 0.296 120.659 120.300 0.105 0.000 2.576 91 Y HA 0.531 5.084 4.550 0.006 0.000 0.346 91 Y C -0.059 175.881 175.900 0.067 0.000 1.018 91 Y CA -1.149 56.999 58.100 0.081 0.000 1.050 91 Y CB 1.832 40.338 38.460 0.076 0.000 1.280 91 Y HN 0.230 nan 8.280 nan 0.000 0.474 92 R N 1.031 121.677 120.500 0.242 0.000 2.502 92 R HA 0.683 5.027 4.340 0.008 0.000 0.300 92 R C -1.851 174.544 176.300 0.158 0.000 0.984 92 R CA -0.843 55.351 56.100 0.156 0.000 0.882 92 R CB 2.274 32.639 30.300 0.109 0.000 1.180 92 R HN 0.454 nan 8.270 nan 0.000 0.444 93 V N 4.098 124.103 119.914 0.151 0.000 2.347 93 V HA 0.282 4.407 4.120 0.008 0.000 0.280 93 V C 0.048 176.227 176.094 0.141 0.000 1.021 93 V CA -0.444 61.956 62.300 0.167 0.000 0.847 93 V CB 1.081 33.060 31.823 0.262 0.000 0.990 93 V HN 0.826 nan 8.190 nan 0.000 0.444 94 E N 4.620 124.883 120.200 0.106 0.000 2.445 94 E HA 0.764 5.119 4.350 0.008 0.000 0.273 94 E C -0.868 175.772 176.600 0.066 0.000 0.961 94 E CA -1.381 55.071 56.400 0.087 0.000 0.807 94 E CB 2.712 32.453 29.700 0.069 0.000 1.362 94 E HN 0.409 nan 8.360 nan 0.000 0.453 95 R N 0.762 121.296 120.500 0.056 0.000 2.539 95 R HA 0.129 4.473 4.340 0.008 0.000 0.295 95 R C -1.140 175.178 176.300 0.031 0.000 1.138 95 R CA -0.199 55.924 56.100 0.039 0.000 0.936 95 R CB 0.781 31.107 30.300 0.043 0.000 1.182 95 R HN 0.802 nan 8.270 nan 0.000 0.459 96 E N 2.817 123.031 120.200 0.023 0.000 2.210 96 E HA -0.274 4.081 4.350 0.008 0.000 0.201 96 E C 0.611 177.225 176.600 0.023 0.000 1.339 96 E CA 0.776 57.187 56.400 0.019 0.000 0.699 96 E CB -1.142 28.567 29.700 0.014 0.000 1.126 96 E HN 1.181 nan 8.360 nan 0.000 0.355 97 G N -1.250 107.566 108.800 0.027 0.000 2.304 97 G HA2 -0.394 3.570 3.960 0.008 0.000 0.252 97 G HA3 -0.394 3.570 3.960 0.008 0.000 0.252 97 G C 0.489 175.409 174.900 0.033 0.000 1.014 97 G CA 0.182 45.299 45.100 0.028 0.000 0.619 97 G HN 0.498 nan 8.290 nan 0.000 0.525 98 V N 2.316 122.252 119.914 0.037 0.000 2.432 98 V HA 0.569 4.694 4.120 0.008 0.000 0.271 98 V C 0.756 176.883 176.094 0.055 0.000 1.046 98 V CA -0.473 61.853 62.300 0.042 0.000 0.945 98 V CB 1.440 33.289 31.823 0.043 0.000 0.992 98 V HN 0.505 nan 8.190 nan 0.000 0.471 99 L N 5.874 127.128 121.223 0.053 0.000 2.410 99 L HA 0.259 4.603 4.340 0.008 0.000 0.273 99 L C 0.709 177.624 176.870 0.075 0.000 1.144 99 L CA 0.718 55.595 54.840 0.062 0.000 0.863 99 L CB 0.390 42.478 42.059 0.048 0.000 1.140 99 L HN 0.586 nan 8.230 nan 0.000 0.463 100 L N 4.692 125.979 121.223 0.106 0.000 2.316 100 L HA 0.520 4.864 4.340 0.008 0.000 0.207 100 L C 0.670 177.605 176.870 0.109 0.000 1.070 100 L CA 0.528 55.454 54.840 0.143 0.000 0.820 100 L CB -0.211 41.988 42.059 0.233 0.000 0.992 100 L HN 0.801 nan 8.230 nan 0.000 0.466 101 A N 0.378 123.243 122.820 0.075 0.000 2.586 101 A HA 0.600 4.925 4.320 0.008 0.000 0.291 101 A C -1.630 175.933 177.584 -0.035 0.000 1.062 101 A CA -0.565 51.431 52.037 -0.068 0.000 0.666 101 A CB 1.367 20.219 19.000 -0.247 0.000 1.281 101 A HN 0.137 nan 8.150 nan 0.000 0.421 102 E N 0.190 120.326 120.200 -0.106 0.000 2.366 102 E HA 0.746 5.100 4.350 0.008 0.000 0.278 102 E C -0.159 176.417 176.600 -0.040 0.000 0.923 102 E CA -0.601 55.793 56.400 -0.009 0.000 0.761 102 E CB 2.137 31.853 29.700 0.026 0.000 1.231 102 E HN 1.663 nan 8.360 nan 0.000 0.443 103 G N 0.994 109.848 108.800 0.090 0.000 2.561 103 G HA2 0.658 4.623 3.960 0.008 0.000 0.310 103 G HA3 0.658 4.623 3.960 0.008 0.000 0.310 103 G C -1.696 173.430 174.900 0.377 0.000 1.292 103 G CA -0.452 44.708 45.100 0.099 0.000 0.811 103 G HN 0.684 nan 8.290 nan 0.000 0.482 104 F N -1.424 118.645 119.950 0.199 0.000 2.713 104 F HA 0.831 5.362 4.527 0.006 0.000 0.311 104 F C -0.694 175.264 175.800 0.262 0.000 1.141 104 F CA -0.679 57.501 58.000 0.300 0.000 0.939 104 F CB 1.815 40.893 39.000 0.130 0.000 1.325 104 F HN 0.775 nan 8.300 nan 0.000 0.453 105 T N -0.157 114.682 114.554 0.474 0.000 2.928 105 T HA 0.604 4.958 4.350 0.008 0.000 0.296 105 T C -1.177 173.739 174.700 0.360 0.000 1.000 105 T CA -0.735 61.498 62.100 0.223 0.000 0.989 105 T CB 1.754 70.763 68.868 0.235 0.000 1.005 105 T HN 1.061 nan 8.240 nan 0.000 0.442 106 R N 1.730 122.344 120.500 0.190 0.000 2.312 106 R HA 0.627 4.971 4.340 0.008 0.000 0.311 106 R C -1.032 175.262 176.300 -0.011 0.000 1.004 106 R CA -0.282 55.937 56.100 0.200 0.000 0.902 106 R CB 0.474 30.897 30.300 0.206 0.000 1.073 106 R HN 0.834 nan 8.270 nan 0.000 0.457 107 H N 2.281 121.437 119.070 0.144 0.000 2.797 107 H HA 0.481 5.042 4.556 0.007 0.000 0.372 107 H C -0.642 174.762 175.328 0.127 0.000 1.168 107 H CA -0.622 55.516 56.048 0.149 0.000 1.163 107 H CB 1.533 31.399 29.762 0.174 0.000 1.778 107 H HN 0.294 nan 8.280 nan 0.000 0.551 108 L N 0.187 121.590 121.223 0.299 0.000 2.271 108 L HA 0.517 4.862 4.340 0.008 0.000 0.265 108 L C -0.486 176.594 176.870 0.351 0.000 1.013 108 L CA -1.083 53.900 54.840 0.239 0.000 0.820 108 L CB 2.040 44.205 42.059 0.176 0.000 1.352 108 L HN 0.571 nan 8.230 nan 0.000 0.443 109 C N 1.216 120.706 119.300 0.317 0.000 2.322 109 C HA 0.449 4.913 4.460 0.008 0.000 0.324 109 C C -0.264 174.896 174.990 0.284 0.000 1.284 109 C CA -0.323 58.940 59.018 0.409 0.000 1.606 109 C CB 0.991 28.973 27.740 0.403 0.000 2.251 109 C HN 0.808 nan 8.230 nan 0.000 0.502 110 Q N 3.896 123.879 119.800 0.306 0.000 2.331 110 Q HA 0.670 5.014 4.340 0.008 0.000 0.267 110 Q C -1.490 174.678 176.000 0.280 0.000 1.006 110 Q CA -0.369 55.605 55.803 0.285 0.000 0.818 110 Q CB 1.940 30.870 28.738 0.320 0.000 1.276 110 Q HN 0.731 nan 8.270 nan 0.000 0.450 111 V N 4.047 124.073 119.914 0.187 0.000 2.409 111 V HA 0.664 4.788 4.120 0.008 0.000 0.290 111 V C 0.019 176.192 176.094 0.131 0.000 1.017 111 V CA 0.637 63.002 62.300 0.109 0.000 0.841 111 V CB 0.945 32.792 31.823 0.040 0.000 1.003 111 V HN 1.014 nan 8.190 nan 0.000 0.426 112 G N 5.206 114.115 108.800 0.183 0.000 2.351 112 G HA2 -0.201 3.764 3.960 0.008 0.000 0.297 112 G HA3 -0.201 3.764 3.960 0.008 0.000 0.297 112 G C 0.271 175.244 174.900 0.122 0.000 1.054 112 G CA 1.119 46.306 45.100 0.145 0.000 1.123 112 G HN 2.037 nan 8.290 nan 0.000 0.512 113 E N -1.608 118.676 120.200 0.139 0.000 2.360 113 E HA -0.276 4.079 4.350 0.008 0.000 0.238 113 E C 0.535 177.172 176.600 0.062 0.000 1.186 113 E CA 2.216 58.654 56.400 0.063 0.000 0.719 113 E CB -1.213 28.506 29.700 0.030 0.000 1.236 113 E HN 1.765 nan 8.360 nan 0.000 0.386 114 R N -1.326 119.227 120.500 0.088 0.000 2.633 114 R HA 0.729 5.073 4.340 0.008 0.000 0.255 114 R C -0.902 175.454 176.300 0.093 0.000 1.106 114 R CA -0.521 55.623 56.100 0.073 0.000 0.959 114 R CB 0.616 30.951 30.300 0.058 0.000 1.259 114 R HN 0.224 nan 8.270 nan 0.000 0.453 115 A N 2.012 124.882 122.820 0.083 0.000 2.520 115 A HA 0.619 4.944 4.320 0.008 0.000 0.245 115 A C -0.003 177.631 177.584 0.083 0.000 1.072 115 A CA 0.623 52.717 52.037 0.096 0.000 0.761 115 A CB 0.150 19.199 19.000 0.081 0.000 1.004 115 A HN 1.121 nan 8.150 nan 0.000 0.499 116 A N 2.932 125.809 122.820 0.096 0.000 2.557 116 A HA 0.720 5.044 4.320 0.008 0.000 0.292 116 A C -0.196 177.436 177.584 0.080 0.000 1.139 116 A CA -0.905 51.176 52.037 0.073 0.000 0.665 116 A CB 0.693 19.732 19.000 0.065 0.000 1.285 116 A HN 0.846 nan 8.150 nan 0.000 0.433 117 R N -0.023 120.506 120.500 0.049 0.000 2.641 117 R HA 0.370 4.715 4.340 0.008 0.000 0.269 117 R C -0.572 175.772 176.300 0.074 0.000 1.074 117 R CA -0.118 56.002 56.100 0.034 0.000 1.133 117 R CB 0.248 30.534 30.300 -0.023 0.000 1.029 117 R HN 0.561 nan 8.270 nan 0.000 0.488 118 I N 4.727 125.361 120.570 0.108 0.000 2.598 118 I HA 0.033 4.208 4.170 0.008 0.000 0.284 118 I C -1.533 174.665 176.117 0.136 0.000 1.140 118 I CA -1.677 59.740 61.300 0.195 0.000 1.420 118 I CB 0.400 38.579 38.000 0.299 0.000 1.387 118 I HN 0.297 nan 8.210 nan 0.000 0.553 119 P HA -0.059 nan 4.420 nan 0.000 0.265 119 P C 0.394 177.764 177.300 0.118 0.000 1.187 119 P CA 0.017 63.163 63.100 0.078 0.000 0.766 119 P CB 0.651 32.377 31.700 0.044 0.000 0.820 120 E N 2.721 122.971 120.200 0.084 0.000 2.068 120 E HA -0.255 4.099 4.350 0.008 0.000 0.207 120 E C 1.467 178.157 176.600 0.150 0.000 1.032 120 E CA 2.118 58.589 56.400 0.118 0.000 0.839 120 E CB -0.787 28.953 29.700 0.067 0.000 0.758 120 E HN 0.668 nan 8.360 nan 0.000 0.457 121 D N 0.480 120.937 120.400 0.095 0.000 2.182 121 D HA -0.168 4.476 4.640 0.008 0.000 0.201 121 D C 2.111 178.468 176.300 0.095 0.000 0.986 121 D CA 0.947 54.994 54.000 0.078 0.000 0.847 121 D CB -0.633 40.193 40.800 0.043 0.000 0.942 121 D HN 0.295 nan 8.370 nan 0.000 0.467 122 I N -0.815 119.831 120.570 0.127 0.000 2.406 122 I HA -0.177 3.998 4.170 0.008 0.000 0.249 122 I C 2.412 178.633 176.117 0.174 0.000 1.122 122 I CA 0.534 61.930 61.300 0.160 0.000 1.431 122 I CB -0.335 37.795 38.000 0.217 0.000 1.087 122 I HN -0.087 nan 8.210 nan 0.000 0.424 123 Y N 2.007 122.357 120.300 0.083 0.000 2.145 123 Y HA -0.283 4.272 4.550 0.008 0.000 0.286 123 Y C 2.786 178.714 175.900 0.046 0.000 1.145 123 Y CA 1.738 59.874 58.100 0.059 0.000 1.148 123 Y CB -0.347 38.141 38.460 0.047 0.000 0.981 123 Y HN -0.056 nan 8.280 nan 0.000 0.507 124 R N 0.184 120.725 120.500 0.069 0.000 2.083 124 R HA -0.216 4.128 4.340 0.008 0.000 0.237 124 R C 2.359 178.618 176.300 -0.068 0.000 1.137 124 R CA 1.667 57.761 56.100 -0.010 0.000 0.951 124 R CB -0.660 29.682 30.300 0.070 0.000 0.851 124 R HN 0.459 nan 8.270 nan 0.000 0.434 125 A N 0.742 123.550 122.820 -0.020 0.000 1.898 125 A HA -0.100 4.224 4.320 0.008 0.000 0.216 125 A C 2.201 179.762 177.584 -0.037 0.000 1.181 125 A CA 1.173 53.201 52.037 -0.016 0.000 0.620 125 A CB -0.482 18.529 19.000 0.019 0.000 0.819 125 A HN 0.354 nan 8.150 nan 0.000 0.442 126 L N -0.512 120.681 121.223 -0.050 0.000 2.093 126 L HA -0.138 4.207 4.340 0.008 0.000 0.208 126 L C 2.788 179.587 176.870 -0.119 0.000 1.085 126 L CA 1.233 56.042 54.840 -0.053 0.000 0.755 126 L CB -0.460 41.556 42.059 -0.072 0.000 0.904 126 L HN 0.307 nan 8.230 nan 0.000 0.435 127 S N -0.255 115.293 115.700 -0.252 0.000 2.387 127 S HA -0.165 4.310 4.470 0.008 0.000 0.230 127 S C 2.020 176.567 174.600 -0.088 0.000 1.035 127 S CA 1.346 59.405 58.200 -0.235 0.000 1.014 127 S CB -0.265 62.723 63.200 -0.353 0.000 0.836 127 S HN 0.210 nan 8.310 nan 0.000 0.466 128 V N 1.729 121.598 119.914 -0.074 0.000 2.568 128 V HA -0.132 3.993 4.120 0.008 0.000 0.253 128 V C 1.847 177.926 176.094 -0.026 0.000 1.072 128 V CA 1.410 63.683 62.300 -0.046 0.000 1.084 128 V CB -0.745 31.052 31.823 -0.043 0.000 0.676 128 V HN 0.459 nan 8.190 nan 0.000 0.469 129 L N -1.295 119.929 121.223 0.001 0.000 2.509 129 L HA 0.166 4.511 4.340 0.008 0.000 0.222 129 L C 1.035 177.957 176.870 0.086 0.000 1.123 129 L CA 0.109 54.981 54.840 0.053 0.000 0.856 129 L CB -0.296 41.839 42.059 0.127 0.000 0.985 129 L HN 0.378 nan 8.230 nan 0.000 0.456 130 H N 0.754 119.784 119.070 -0.066 0.000 2.517 130 H HA 0.367 4.927 4.556 0.007 0.000 0.317 130 H C -0.657 174.627 175.328 -0.073 0.000 1.080 130 H CA -0.993 55.001 56.048 -0.091 0.000 1.301 130 H CB 1.265 30.945 29.762 -0.136 0.000 1.425 130 H HN -0.152 nan 8.280 nan 0.000 0.471 131 L N 5.349 126.249 121.223 -0.538 0.000 2.325 131 L HA 0.254 4.599 4.340 0.008 0.000 0.284 131 L C 0.238 176.703 176.870 -0.675 0.000 1.089 131 L CA 0.112 54.684 54.840 -0.447 0.000 0.836 131 L CB -0.215 41.692 42.059 -0.252 0.000 1.184 131 L HN 0.722 nan 8.230 nan 0.000 0.444 132 K N 0.000 120.156 120.400 -0.407 0.000 2.780 132 K HA 0.000 4.325 4.320 0.008 0.000 0.191 132 K CA 0.000 56.135 56.287 -0.253 0.000 0.838 132 K CB 0.000 32.439 32.500 -0.102 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543