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 3kzy_1_A DATA FIRST_RESID 4 DATA SEQUENCE DCEMKRTTLD SPLGKLELSG CEQGLHEIIF LGXXXXXXXX XXXXXXAAVL DATA SEQUENCE GGPEPLMQAT AWLNAYFHQP EAIEEFPVPA LHHPVFQQES FTRQVLWKLL DATA SEQUENCE KVVKFGEVIS YSHLAALAGN PAATAAVKTA LSGNPVPILI PCHRVVQGDL DATA SEQUENCE DVGGYEGGLA VKEWLLAHEG HRLGKR 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.312 176.300 0.020 0.000 2.045 4 D CA 0.000 54.005 54.000 0.008 0.000 0.868 4 D CB 0.000 40.809 40.800 0.014 0.000 0.688 5 C N 2.220 121.538 119.300 0.030 0.000 2.700 5 C HA 0.261 4.719 4.460 -0.002 0.000 0.397 5 C C 0.764 175.741 174.990 -0.022 0.000 1.301 5 C CA -0.012 59.027 59.018 0.036 0.000 2.219 5 C CB 0.240 28.021 27.740 0.068 0.000 2.699 5 C HN 0.123 nan 8.230 nan 0.000 0.669 6 E N 2.314 122.507 120.200 -0.012 0.000 2.001 6 E HA 0.176 4.525 4.350 -0.002 0.000 0.279 6 E C -0.554 176.019 176.600 -0.045 0.000 1.045 6 E CA -0.052 56.333 56.400 -0.024 0.000 0.833 6 E CB 0.388 30.083 29.700 -0.009 0.000 1.077 6 E HN 0.455 nan 8.360 nan 0.000 0.397 7 M N 2.858 122.416 119.600 -0.069 0.000 2.180 7 M HA 0.280 4.759 4.480 -0.002 0.000 0.358 7 M C 0.034 176.306 176.300 -0.046 0.000 1.233 7 M CA 0.002 55.247 55.300 -0.091 0.000 1.114 7 M CB 0.567 33.090 32.600 -0.128 0.000 1.594 7 M HN 0.201 nan 8.290 nan 0.000 0.467 8 K N 2.623 123.004 120.400 -0.031 0.000 2.281 8 K HA 0.774 5.092 4.320 -0.002 0.000 0.242 8 K C -0.565 176.034 176.600 -0.001 0.000 0.971 8 K CA -0.903 55.379 56.287 -0.010 0.000 0.834 8 K CB 2.651 35.152 32.500 0.003 0.000 1.181 8 K HN 0.571 nan 8.250 nan 0.000 0.435 9 R N 0.100 120.603 120.500 0.006 0.000 2.771 9 R HA 0.506 4.845 4.340 -0.002 0.000 0.274 9 R C -0.962 175.349 176.300 0.018 0.000 0.987 9 R CA -0.847 55.260 56.100 0.012 0.000 0.908 9 R CB 2.359 32.663 30.300 0.007 0.000 1.213 9 R HN 0.585 nan 8.270 nan 0.000 0.468 10 T N -0.022 114.546 114.554 0.023 0.000 2.868 10 T HA 0.470 4.819 4.350 -0.002 0.000 0.306 10 T C -1.202 173.512 174.700 0.023 0.000 1.224 10 T CA -0.311 61.804 62.100 0.026 0.000 1.012 10 T CB 2.116 71.005 68.868 0.035 0.000 1.221 10 T HN 0.470 nan 8.240 nan 0.000 0.499 11 T N 2.977 117.545 114.554 0.023 0.000 2.908 11 T HA 0.788 5.137 4.350 -0.002 0.000 0.290 11 T C -0.944 173.772 174.700 0.026 0.000 1.034 11 T CA -0.630 61.481 62.100 0.018 0.000 1.010 11 T CB 0.874 69.749 68.868 0.011 0.000 1.068 11 T HN 0.691 nan 8.240 nan 0.000 0.481 12 L N -0.563 120.675 121.223 0.024 0.000 2.393 12 L HA 0.771 5.110 4.340 -0.002 0.000 0.260 12 L C -0.933 175.943 176.870 0.009 0.000 1.002 12 L CA -1.272 53.588 54.840 0.033 0.000 0.818 12 L CB 1.670 43.771 42.059 0.070 0.000 1.369 12 L HN 0.336 nan 8.230 nan 0.000 0.412 13 D N 1.653 122.058 120.400 0.007 0.000 2.341 13 D HA 0.501 5.139 4.640 -0.002 0.000 0.245 13 D C -0.169 176.095 176.300 -0.060 0.000 1.106 13 D CA 0.306 54.291 54.000 -0.026 0.000 0.905 13 D CB 1.876 42.666 40.800 -0.017 0.000 1.202 13 D HN 0.795 nan 8.370 nan 0.000 0.426 14 S N 0.095 115.686 115.700 -0.182 0.000 2.588 14 S HA 0.416 4.885 4.470 -0.002 0.000 0.269 14 S C -2.589 171.730 174.600 -0.468 0.000 1.157 14 S CA -1.061 56.852 58.200 -0.477 0.000 0.824 14 S CB 1.896 64.678 63.200 -0.697 0.000 1.126 14 S HN -0.024 nan 8.310 nan 0.000 0.464 15 P HA 0.144 nan 4.420 nan 0.000 0.228 15 P C 0.614 177.567 177.300 -0.579 0.000 1.151 15 P CA 0.809 63.613 63.100 -0.493 0.000 0.770 15 P CB -0.054 31.370 31.700 -0.460 0.000 0.786 16 L N -2.616 118.276 121.223 -0.552 0.000 2.667 16 L HA 0.379 4.718 4.340 -0.002 0.000 0.232 16 L C 1.091 177.877 176.870 -0.140 0.000 1.138 16 L CA -0.128 54.501 54.840 -0.352 0.000 0.921 16 L CB -0.483 41.490 42.059 -0.144 0.000 1.180 16 L HN 0.066 nan 8.230 nan 0.000 0.487 17 G N 0.565 109.270 108.800 -0.158 0.000 2.549 17 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.404 17 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.404 17 G C -0.685 174.190 174.900 -0.041 0.000 1.292 17 G CA -0.876 44.182 45.100 -0.069 0.000 0.935 17 G HN 0.051 nan 8.290 nan 0.000 0.512 18 K N -0.175 120.219 120.400 -0.010 0.000 2.298 18 K HA 0.510 4.828 4.320 -0.002 0.000 0.280 18 K C 0.015 176.613 176.600 -0.005 0.000 1.032 18 K CA -0.060 56.220 56.287 -0.011 0.000 0.958 18 K CB 0.632 33.129 32.500 -0.004 0.000 0.978 18 K HN 0.394 nan 8.250 nan 0.000 0.472 19 L N 2.468 123.671 121.223 -0.033 0.000 2.341 19 L HA 0.349 4.688 4.340 -0.002 0.000 0.278 19 L C -0.098 176.748 176.870 -0.041 0.000 1.005 19 L CA -0.616 54.176 54.840 -0.079 0.000 0.818 19 L CB 1.668 43.660 42.059 -0.112 0.000 1.259 19 L HN 0.616 nan 8.230 nan 0.000 0.418 20 E N 3.202 123.376 120.200 -0.043 0.000 2.109 20 E HA 0.425 4.774 4.350 -0.002 0.000 0.278 20 E C -1.419 175.174 176.600 -0.013 0.000 0.954 20 E CA -0.863 55.529 56.400 -0.014 0.000 0.779 20 E CB 1.203 30.902 29.700 -0.001 0.000 1.093 20 E HN 0.334 nan 8.360 nan 0.000 0.401 21 L N 3.615 124.842 121.223 0.008 0.000 2.289 21 L HA 0.354 4.692 4.340 -0.002 0.000 0.285 21 L C -0.092 176.800 176.870 0.037 0.000 1.049 21 L CA -0.114 54.742 54.840 0.026 0.000 0.804 21 L CB 1.463 43.545 42.059 0.039 0.000 1.195 21 L HN 0.522 nan 8.230 nan 0.000 0.428 22 S N 0.844 116.579 115.700 0.058 0.000 2.548 22 S HA 1.018 5.487 4.470 -0.002 0.000 0.286 22 S C -0.396 174.259 174.600 0.092 0.000 1.098 22 S CA -0.318 57.912 58.200 0.050 0.000 0.930 22 S CB 2.217 65.437 63.200 0.034 0.000 1.070 22 S HN 0.979 nan 8.310 nan 0.000 0.480 23 G N -0.179 108.647 108.800 0.043 0.000 2.466 23 G HA2 0.568 4.527 3.960 -0.002 0.000 0.291 23 G HA3 0.568 4.527 3.960 -0.002 0.000 0.291 23 G C -0.568 174.353 174.900 0.036 0.000 1.460 23 G CA -0.132 45.037 45.100 0.114 0.000 0.791 23 G HN 1.703 nan 8.290 nan 0.000 0.505 24 C N -1.025 118.341 119.300 0.110 0.000 2.803 24 C HA 0.818 5.277 4.460 -0.002 0.000 0.389 24 C C 1.681 176.698 174.990 0.045 0.000 1.433 24 C CA 0.088 59.136 59.018 0.050 0.000 1.714 24 C CB 1.264 29.047 27.740 0.071 0.000 2.106 24 C HN 1.017 nan 8.230 nan 0.000 0.480 25 E N 0.204 120.408 120.200 0.006 0.000 2.204 25 E HA -0.230 4.118 4.350 -0.002 0.000 0.195 25 E C 1.612 178.188 176.600 -0.041 0.000 0.990 25 E CA 1.369 57.762 56.400 -0.011 0.000 0.821 25 E CB -0.335 29.354 29.700 -0.018 0.000 0.750 25 E HN 0.781 nan 8.360 nan 0.000 0.477 26 Q N 0.711 120.447 119.800 -0.107 0.000 2.432 26 Q HA 0.154 4.493 4.340 -0.002 0.000 0.205 26 Q C 0.494 176.430 176.000 -0.107 0.000 0.945 26 Q CA 0.612 56.277 55.803 -0.230 0.000 0.924 26 Q CB 0.772 29.108 28.738 -0.669 0.000 1.016 26 Q HN 0.340 nan 8.270 nan 0.000 0.503 27 G N 0.090 108.917 108.800 0.045 0.000 2.328 27 G HA2 0.165 4.124 3.960 -0.002 0.000 0.299 27 G HA3 0.165 4.124 3.960 -0.002 0.000 0.299 27 G C -2.087 172.942 174.900 0.215 0.000 1.435 27 G CA -1.116 44.057 45.100 0.123 0.000 0.865 27 G HN 0.019 nan 8.290 nan 0.000 0.601 28 L N 0.908 122.219 121.223 0.146 0.000 2.490 28 L HA 0.412 4.751 4.340 -0.002 0.000 0.274 28 L C 1.360 178.385 176.870 0.259 0.000 1.201 28 L CA 0.416 55.358 54.840 0.169 0.000 0.869 28 L CB 0.168 42.268 42.059 0.069 0.000 1.123 28 L HN 0.750 nan 8.230 nan 0.000 0.484 29 H N 2.765 121.929 119.070 0.157 0.000 2.393 29 H HA 0.298 4.853 4.556 -0.002 0.000 0.307 29 H C -0.267 175.197 175.328 0.228 0.000 1.038 29 H CA 0.362 56.545 56.048 0.224 0.000 1.351 29 H CB 0.859 30.720 29.762 0.165 0.000 1.464 29 H HN 0.614 nan 8.280 nan 0.000 0.575 30 E N 0.776 121.137 120.200 0.269 0.000 2.356 30 E HA 0.423 4.771 4.350 -0.002 0.000 0.275 30 E C -1.205 175.434 176.600 0.065 0.000 0.904 30 E CA -0.440 56.051 56.400 0.153 0.000 0.757 30 E CB 3.313 33.104 29.700 0.152 0.000 1.232 30 E HN 0.097 nan 8.360 nan 0.000 0.442 31 I N 3.281 123.853 120.570 0.003 0.000 2.382 31 I HA 0.395 4.563 4.170 -0.002 0.000 0.286 31 I C -0.646 175.392 176.117 -0.132 0.000 1.002 31 I CA -0.463 60.789 61.300 -0.080 0.000 1.135 31 I CB 0.993 38.917 38.000 -0.127 0.000 1.288 31 I HN 0.291 nan 8.210 nan 0.000 0.448 32 I N 5.829 126.324 120.570 -0.125 0.000 2.433 32 I HA 0.332 4.501 4.170 -0.002 0.000 0.292 32 I C -0.674 175.371 176.117 -0.120 0.000 1.001 32 I CA -0.592 60.664 61.300 -0.073 0.000 1.119 32 I CB 1.568 39.571 38.000 0.005 0.000 1.289 32 I HN 0.308 nan 8.210 nan 0.000 0.438 33 F N 6.187 126.149 119.950 0.021 0.000 2.471 33 F HA 0.211 4.735 4.527 -0.006 0.000 0.365 33 F C 1.030 176.829 175.800 -0.001 0.000 1.095 33 F CA -0.123 57.884 58.000 0.011 0.000 1.174 33 F CB 0.503 39.510 39.000 0.012 0.000 1.105 33 F HN 0.372 nan 8.300 nan 0.000 0.535 34 L N 3.240 124.548 121.223 0.142 0.000 2.567 34 L HA 0.291 4.630 4.340 -0.002 0.000 0.225 34 L C 1.428 178.339 176.870 0.069 0.000 1.119 34 L CA 0.154 55.043 54.840 0.082 0.000 0.871 34 L CB -0.952 41.132 42.059 0.041 0.000 1.036 34 L HN 0.886 nan 8.230 nan 0.000 0.459 51 A N 0.708 123.541 122.820 0.020 0.000 2.445 51 A HA 0.541 4.860 4.320 -0.002 0.000 0.242 51 A C 0.432 178.033 177.584 0.028 0.000 1.075 51 A CA 0.557 52.609 52.037 0.025 0.000 0.777 51 A CB -0.084 18.933 19.000 0.030 0.000 1.013 51 A HN 1.800 nan 8.150 nan 0.000 0.493 52 V N 1.306 121.239 119.914 0.031 0.000 2.628 52 V HA 0.667 4.786 4.120 -0.002 0.000 0.306 52 V C -0.041 176.080 176.094 0.045 0.000 1.045 52 V CA -1.090 61.230 62.300 0.034 0.000 0.905 52 V CB 0.957 32.797 31.823 0.028 0.000 0.997 52 V HN 0.768 nan 8.190 nan 0.000 0.436 53 L N 4.614 125.868 121.223 0.051 0.000 2.543 53 L HA 0.451 4.789 4.340 -0.002 0.000 0.285 53 L C 1.671 178.581 176.870 0.067 0.000 1.236 53 L CA 1.373 56.254 54.840 0.068 0.000 0.871 53 L CB -0.305 41.798 42.059 0.072 0.000 1.121 53 L HN 1.290 nan 8.230 nan 0.000 0.501 54 G N 1.284 110.135 108.800 0.083 0.000 2.213 54 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.236 54 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.236 54 G C 0.531 175.465 174.900 0.056 0.000 0.991 54 G CA -0.253 44.890 45.100 0.072 0.000 0.629 54 G HN 1.095 nan 8.290 nan 0.000 0.517 55 G N 0.453 109.286 108.800 0.054 0.000 2.634 55 G HA2 0.546 4.505 3.960 -0.002 0.000 0.255 55 G HA3 0.546 4.505 3.960 -0.002 0.000 0.255 55 G C -0.433 174.494 174.900 0.045 0.000 1.205 55 G CA -0.030 45.095 45.100 0.042 0.000 0.884 55 G HN 0.196 nan 8.290 nan 0.000 0.549 56 P HA 0.082 nan 4.420 nan 0.000 0.245 56 P C 0.103 177.422 177.300 0.032 0.000 1.206 56 P CA 0.143 63.261 63.100 0.030 0.000 0.781 56 P CB 0.394 32.104 31.700 0.017 0.000 0.994 57 E N 1.504 121.725 120.200 0.034 0.000 2.465 57 E HA 0.004 4.352 4.350 -0.002 0.000 0.260 57 E C -1.528 175.098 176.600 0.043 0.000 0.980 57 E CA -1.143 55.277 56.400 0.033 0.000 0.927 57 E CB -0.230 29.490 29.700 0.034 0.000 0.934 57 E HN 0.100 nan 8.360 nan 0.000 0.459 58 P HA -0.234 nan 4.420 nan 0.000 0.216 58 P C 1.019 178.356 177.300 0.061 0.000 1.154 58 P CA 1.184 64.311 63.100 0.047 0.000 0.865 58 P CB 0.183 31.913 31.700 0.050 0.000 0.789 59 L N -2.263 118.997 121.223 0.061 0.000 2.083 59 L HA -0.167 4.172 4.340 -0.002 0.000 0.209 59 L C 2.313 179.229 176.870 0.077 0.000 1.083 59 L CA 1.318 56.198 54.840 0.066 0.000 0.752 59 L CB -0.568 41.524 42.059 0.055 0.000 0.899 59 L HN 0.058 nan 8.230 nan 0.000 0.433 60 M N -1.061 118.584 119.600 0.075 0.000 2.156 60 M HA -0.156 4.323 4.480 -0.002 0.000 0.264 60 M C 2.155 178.528 176.300 0.122 0.000 1.067 60 M CA 1.501 56.855 55.300 0.089 0.000 1.131 60 M CB -0.940 31.705 32.600 0.075 0.000 1.368 60 M HN 0.293 nan 8.290 nan 0.000 0.416 61 Q N -0.248 119.622 119.800 0.117 0.000 2.119 61 Q HA -0.065 4.274 4.340 -0.002 0.000 0.201 61 Q C 2.171 178.291 176.000 0.200 0.000 0.972 61 Q CA 1.587 57.486 55.803 0.160 0.000 0.847 61 Q CB -0.220 28.590 28.738 0.119 0.000 0.903 61 Q HN 0.546 nan 8.270 nan 0.000 0.433 62 A N 0.523 123.428 122.820 0.141 0.000 1.898 62 A HA -0.159 4.160 4.320 -0.002 0.000 0.216 62 A C 2.231 179.934 177.584 0.199 0.000 1.181 62 A CA 1.755 53.878 52.037 0.143 0.000 0.620 62 A CB -0.760 18.283 19.000 0.072 0.000 0.819 62 A HN 0.287 nan 8.150 nan 0.000 0.442 63 T N 0.351 115.002 114.554 0.163 0.000 2.708 63 T HA -0.030 4.319 4.350 -0.002 0.000 0.266 63 T C 2.249 177.060 174.700 0.185 0.000 1.037 63 T CA 1.630 63.826 62.100 0.160 0.000 1.146 63 T CB -0.471 68.470 68.868 0.123 0.000 0.865 63 T HN 0.592 nan 8.240 nan 0.000 0.435 64 A N 0.302 123.248 122.820 0.209 0.000 1.902 64 A HA -0.121 4.198 4.320 -0.002 0.000 0.217 64 A C 2.076 179.719 177.584 0.098 0.000 1.181 64 A CA 1.574 53.743 52.037 0.220 0.000 0.623 64 A CB -1.185 18.029 19.000 0.358 0.000 0.818 64 A HN 0.713 nan 8.150 nan 0.000 0.443 65 W N 0.409 121.729 121.300 0.034 0.000 2.355 65 W HA -0.135 4.523 4.660 -0.004 0.000 0.309 65 W C 1.835 178.308 176.519 -0.077 0.000 1.206 65 W CA 1.871 59.187 57.345 -0.048 0.000 1.284 65 W CB -0.183 29.308 29.460 0.052 0.000 1.145 65 W HN 0.258 nan 8.180 nan 0.000 0.502 66 L N 0.560 122.000 121.223 0.362 0.000 2.056 66 L HA -0.239 4.100 4.340 -0.002 0.000 0.207 66 L C 2.342 179.309 176.870 0.162 0.000 1.078 66 L CA 1.171 56.183 54.840 0.287 0.000 0.749 66 L CB -0.989 41.282 42.059 0.354 0.000 0.901 66 L HN 0.024 nan 8.230 nan 0.000 0.433 67 N N 0.257 119.036 118.700 0.132 0.000 2.120 67 N HA -0.152 4.587 4.740 -0.002 0.000 0.188 67 N C 1.851 177.335 175.510 -0.042 0.000 1.024 67 N CA 1.553 54.700 53.050 0.162 0.000 0.852 67 N CB -0.171 38.440 38.487 0.206 0.000 1.003 67 N HN 0.314 nan 8.380 nan 0.000 0.424 68 A N 0.126 122.721 122.820 -0.375 0.000 1.930 68 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 68 A C 2.128 179.400 177.584 -0.519 0.000 1.175 68 A CA 0.953 52.606 52.037 -0.639 0.000 0.627 68 A CB -0.932 17.127 19.000 -1.568 0.000 0.815 68 A HN 0.421 nan 8.150 nan 0.000 0.443 69 Y N -0.602 119.272 120.300 -0.711 0.000 2.128 69 Y HA -0.247 4.301 4.550 -0.003 0.000 0.284 69 Y C 1.831 177.541 175.900 -0.318 0.000 1.154 69 Y CA 2.211 59.915 58.100 -0.660 0.000 1.149 69 Y CB -0.348 37.571 38.460 -0.902 0.000 0.976 69 Y HN 0.277 nan 8.280 nan 0.000 0.505 70 F N -1.372 118.457 119.950 -0.202 0.000 2.270 70 F HA -0.066 4.462 4.527 0.001 0.000 0.295 70 F C 2.183 177.763 175.800 -0.366 0.000 1.087 70 F CA 1.501 59.281 58.000 -0.367 0.000 1.365 70 F CB -0.345 38.308 39.000 -0.579 0.000 1.056 70 F HN 0.178 nan 8.300 nan 0.000 0.506 71 H N -1.889 117.268 119.070 0.145 0.000 2.874 71 H HA 0.308 4.862 4.556 -0.003 0.000 0.264 71 H C 0.321 175.644 175.328 -0.008 0.000 1.007 71 H CA 0.357 56.453 56.048 0.079 0.000 1.207 71 H CB 0.325 30.128 29.762 0.068 0.000 1.487 71 H HN 0.293 nan 8.280 nan 0.000 0.505 72 Q N 0.956 120.740 119.800 -0.027 0.000 2.632 72 Q HA 0.144 4.482 4.340 -0.002 0.000 0.352 72 Q C -2.004 173.855 176.000 -0.235 0.000 0.821 72 Q CA -1.365 54.383 55.803 -0.092 0.000 1.060 72 Q CB 1.798 30.504 28.738 -0.053 0.000 1.429 72 Q HN 0.174 nan 8.270 nan 0.000 0.391 73 P HA -0.242 nan 4.420 nan 0.000 0.218 73 P C 1.090 177.984 177.300 -0.676 0.000 1.149 73 P CA 1.283 64.027 63.100 -0.593 0.000 0.817 73 P CB 0.294 31.627 31.700 -0.612 0.000 0.785 74 E N 1.064 121.008 120.200 -0.426 0.000 2.267 74 E HA -0.150 4.199 4.350 -0.002 0.000 0.197 74 E C 1.501 177.965 176.600 -0.226 0.000 0.998 74 E CA 1.597 57.804 56.400 -0.321 0.000 0.830 74 E CB -0.992 28.595 29.700 -0.188 0.000 0.751 74 E HN 0.219 nan 8.360 nan 0.000 0.491 75 A N 0.540 123.261 122.820 -0.165 0.000 2.345 75 A HA 0.227 4.546 4.320 -0.002 0.000 0.225 75 A C 1.849 179.455 177.584 0.036 0.000 1.243 75 A CA -0.101 51.929 52.037 -0.011 0.000 0.875 75 A CB -0.375 18.718 19.000 0.155 0.000 0.929 75 A HN 0.200 nan 8.150 nan 0.000 0.502 76 I N 0.675 121.131 120.570 -0.189 0.000 2.264 76 I HA -0.237 3.932 4.170 -0.002 0.000 0.248 76 I C 1.856 177.997 176.117 0.040 0.000 1.111 76 I CA 1.823 62.989 61.300 -0.223 0.000 1.382 76 I CB -0.198 37.547 38.000 -0.425 0.000 1.060 76 I HN 0.468 nan 8.210 nan 0.000 0.418 77 E N -0.244 119.982 120.200 0.044 0.000 2.409 77 E HA -0.218 4.131 4.350 -0.002 0.000 0.198 77 E C 1.638 178.311 176.600 0.123 0.000 1.024 77 E CA 0.694 57.161 56.400 0.111 0.000 0.861 77 E CB 0.029 29.764 29.700 0.058 0.000 0.788 77 E HN 0.461 nan 8.360 nan 0.000 0.521 78 E N -0.566 119.708 120.200 0.124 0.000 2.435 78 E HA 0.031 4.380 4.350 -0.002 0.000 0.195 78 E C -0.463 176.106 176.600 -0.052 0.000 1.029 78 E CA 0.260 56.668 56.400 0.013 0.000 0.865 78 E CB 0.139 29.797 29.700 -0.070 0.000 0.833 78 E HN 0.110 nan 8.360 nan 0.000 0.510 79 F N 1.021 121.001 119.950 0.051 0.000 2.394 79 F HA 0.301 4.827 4.527 -0.001 0.000 0.340 79 F C -1.745 174.184 175.800 0.216 0.000 1.105 79 F CA -2.796 55.275 58.000 0.117 0.000 1.124 79 F CB 0.805 39.855 39.000 0.083 0.000 1.145 79 F HN -0.207 nan 8.300 nan 0.000 0.505 80 P HA 0.042 nan 4.420 nan 0.000 0.268 80 P C -0.755 176.689 177.300 0.240 0.000 1.204 80 P CA -0.094 63.121 63.100 0.191 0.000 0.768 80 P CB 0.539 32.307 31.700 0.112 0.000 0.842 81 V N 6.649 126.624 119.914 0.103 0.000 2.488 81 V HA 0.175 4.294 4.120 -0.002 0.000 0.277 81 V C -1.499 174.543 176.094 -0.085 0.000 1.046 81 V CA -1.308 60.942 62.300 -0.083 0.000 0.986 81 V CB 0.372 32.101 31.823 -0.156 0.000 0.989 81 V HN 0.620 nan 8.190 nan 0.000 0.475 82 P HA 0.203 nan 4.420 nan 0.000 0.269 82 P C -0.248 176.994 177.300 -0.095 0.000 1.209 82 P CA -0.196 62.868 63.100 -0.060 0.000 0.776 82 P CB 0.702 32.378 31.700 -0.040 0.000 0.876 83 A N 3.194 125.981 122.820 -0.056 0.000 2.520 83 A HA 0.265 4.584 4.320 -0.002 0.000 0.235 83 A C 0.170 177.727 177.584 -0.045 0.000 1.065 83 A CA 0.099 52.103 52.037 -0.055 0.000 0.764 83 A CB -0.499 18.489 19.000 -0.020 0.000 1.002 83 A HN 0.543 nan 8.150 nan 0.000 0.502 84 L N 1.683 122.868 121.223 -0.063 0.000 2.362 84 L HA 0.404 4.743 4.340 -0.002 0.000 0.275 84 L C 0.680 177.633 176.870 0.138 0.000 0.998 84 L CA -0.302 54.492 54.840 -0.077 0.000 0.820 84 L CB 1.717 43.459 42.059 -0.528 0.000 1.270 84 L HN 1.002 nan 8.230 nan 0.000 0.415 85 H N 1.837 120.921 119.070 0.023 0.000 3.052 85 H HA 0.088 4.643 4.556 -0.002 0.000 0.257 85 H C 0.144 175.224 175.328 -0.412 0.000 1.193 85 H CA -0.424 55.589 56.048 -0.059 0.000 1.072 85 H CB 0.779 30.547 29.762 0.011 0.000 1.685 85 H HN 0.624 nan 8.280 nan 0.000 0.630 86 H N 2.513 121.344 119.070 -0.399 0.000 3.038 86 H HA -0.039 4.515 4.556 -0.003 0.000 0.338 86 H C -1.733 173.374 175.328 -0.368 0.000 1.041 86 H CA -0.649 55.125 56.048 -0.457 0.000 1.394 86 H CB 1.463 31.147 29.762 -0.131 0.000 1.357 86 H HN 0.189 nan 8.280 nan 0.000 0.600 87 P HA -0.198 nan 4.420 nan 0.000 0.217 87 P C 1.666 178.846 177.300 -0.199 0.000 1.148 87 P CA 0.884 63.765 63.100 -0.366 0.000 0.834 87 P CB 0.173 31.642 31.700 -0.385 0.000 0.783 88 V N -1.721 118.160 119.914 -0.054 0.000 2.720 88 V HA -0.190 3.929 4.120 -0.002 0.000 0.256 88 V C 1.443 177.194 176.094 -0.573 0.000 1.082 88 V CA 1.646 63.725 62.300 -0.368 0.000 1.101 88 V CB -1.068 30.416 31.823 -0.564 0.000 0.693 88 V HN -0.019 nan 8.190 nan 0.000 0.479 89 F N -0.516 119.356 119.950 -0.131 0.000 2.789 89 F HA 0.167 4.693 4.527 -0.003 0.000 0.300 89 F C 2.223 177.944 175.800 -0.132 0.000 1.132 89 F CA 0.324 58.211 58.000 -0.188 0.000 1.404 89 F CB -0.296 38.702 39.000 -0.002 0.000 1.114 89 F HN 0.206 nan 8.300 nan 0.000 0.584 90 Q N -0.582 119.197 119.800 -0.035 0.000 2.398 90 Q HA 0.065 4.404 4.340 -0.002 0.000 0.204 90 Q C 0.285 176.269 176.000 -0.026 0.000 0.932 90 Q CA 0.511 56.305 55.803 -0.014 0.000 0.916 90 Q CB 0.396 29.070 28.738 -0.105 0.000 1.024 90 Q HN 0.217 nan 8.270 nan 0.000 0.504 91 Q N 0.248 119.994 119.800 -0.090 0.000 2.423 91 Q HA 0.261 4.600 4.340 -0.002 0.000 0.278 91 Q C -1.148 174.775 176.000 -0.129 0.000 1.097 91 Q CA -0.596 55.160 55.803 -0.080 0.000 0.809 91 Q CB 1.927 30.623 28.738 -0.070 0.000 1.391 91 Q HN -0.048 nan 8.270 nan 0.000 0.428 92 E N 1.097 121.247 120.200 -0.083 0.000 2.384 92 E HA 0.334 4.682 4.350 -0.002 0.000 0.266 92 E C -0.937 175.609 176.600 -0.090 0.000 1.012 92 E CA 0.397 56.740 56.400 -0.093 0.000 0.901 92 E CB 0.482 30.168 29.700 -0.023 0.000 0.967 92 E HN 0.649 nan 8.360 nan 0.000 0.435 93 S N 3.042 118.676 115.700 -0.110 0.000 2.595 93 S HA 0.190 4.659 4.470 -0.002 0.000 0.270 93 S C 0.083 174.669 174.600 -0.023 0.000 1.145 93 S CA -0.649 57.519 58.200 -0.053 0.000 0.825 93 S CB -0.141 63.010 63.200 -0.082 0.000 1.107 93 S HN 0.435 nan 8.310 nan 0.000 0.461 94 F N 2.122 122.026 119.950 -0.077 0.000 2.171 94 F HA 0.021 4.547 4.527 -0.002 0.000 0.300 94 F C 2.351 178.107 175.800 -0.073 0.000 1.090 94 F CA 2.552 60.519 58.000 -0.055 0.000 1.293 94 F CB -0.806 38.173 39.000 -0.035 0.000 1.013 94 F HN 0.749 nan 8.300 nan 0.000 0.486 95 T N 0.615 115.104 114.554 -0.108 0.000 2.684 95 T HA -0.256 4.093 4.350 -0.002 0.000 0.267 95 T C 2.100 176.611 174.700 -0.315 0.000 1.036 95 T CA 1.797 63.766 62.100 -0.218 0.000 1.148 95 T CB -0.364 68.424 68.868 -0.133 0.000 0.863 95 T HN 0.276 nan 8.240 nan 0.000 0.436 96 R N 0.466 120.760 120.500 -0.343 0.000 2.081 96 R HA -0.092 4.246 4.340 -0.002 0.000 0.235 96 R C 2.595 178.656 176.300 -0.399 0.000 1.131 96 R CA 1.133 56.947 56.100 -0.476 0.000 0.960 96 R CB -0.107 29.814 30.300 -0.632 0.000 0.856 96 R HN 0.269 nan 8.270 nan 0.000 0.436 97 Q N 0.129 119.749 119.800 -0.300 0.000 2.061 97 Q HA -0.144 4.194 4.340 -0.002 0.000 0.204 97 Q C 2.220 178.119 176.000 -0.169 0.000 0.984 97 Q CA 1.626 57.335 55.803 -0.157 0.000 0.846 97 Q CB -0.377 28.274 28.738 -0.146 0.000 0.902 97 Q HN 0.255 nan 8.270 nan 0.000 0.421 98 V N 1.364 121.049 119.914 -0.383 0.000 2.255 98 V HA -0.288 3.830 4.120 -0.002 0.000 0.247 98 V C 2.503 178.544 176.094 -0.087 0.000 1.051 98 V CA 1.752 63.870 62.300 -0.303 0.000 1.018 98 V CB -0.728 30.842 31.823 -0.420 0.000 0.641 98 V HN 0.276 nan 8.190 nan 0.000 0.445 99 L N -1.962 119.228 121.223 -0.055 0.000 2.017 99 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 99 L C 2.531 179.547 176.870 0.244 0.000 1.073 99 L CA 1.705 56.606 54.840 0.102 0.000 0.745 99 L CB -0.644 41.520 42.059 0.174 0.000 0.894 99 L HN 0.393 nan 8.230 nan 0.000 0.432 100 W N 0.851 122.181 121.300 0.050 0.000 2.381 100 W HA -0.101 4.557 4.660 -0.003 0.000 0.301 100 W C 2.645 179.152 176.519 -0.021 0.000 1.205 100 W CA 0.568 57.917 57.345 0.007 0.000 1.285 100 W CB -0.504 28.967 29.460 0.017 0.000 1.133 100 W HN 0.029 nan 8.180 nan 0.000 0.521 101 K N 0.001 120.531 120.400 0.215 0.000 2.057 101 K HA -0.154 4.165 4.320 -0.002 0.000 0.206 101 K C 1.931 178.571 176.600 0.067 0.000 1.050 101 K CA 0.920 57.271 56.287 0.107 0.000 0.935 101 K CB -1.143 31.397 32.500 0.067 0.000 0.715 101 K HN 0.146 nan 8.250 nan 0.000 0.439 102 L N 1.612 122.871 121.223 0.059 0.000 1.989 102 L HA -0.177 4.162 4.340 -0.002 0.000 0.211 102 L C 2.273 179.161 176.870 0.030 0.000 1.071 102 L CA 1.408 56.267 54.840 0.031 0.000 0.749 102 L CB -0.874 41.199 42.059 0.023 0.000 0.890 102 L HN 0.085 nan 8.230 nan 0.000 0.431 103 L N 0.084 121.335 121.223 0.046 0.000 2.013 103 L HA -0.264 4.075 4.340 -0.002 0.000 0.212 103 L C 2.601 179.475 176.870 0.007 0.000 1.073 103 L CA 2.475 57.324 54.840 0.015 0.000 0.753 103 L CB -0.876 41.180 42.059 -0.005 0.000 0.890 103 L HN 0.480 nan 8.230 nan 0.000 0.432 104 K N -1.591 118.812 120.400 0.004 0.000 2.148 104 K HA -0.084 4.235 4.320 -0.002 0.000 0.204 104 K C 1.551 178.159 176.600 0.014 0.000 1.050 104 K CA 1.727 58.007 56.287 -0.013 0.000 0.942 104 K CB 0.115 32.599 32.500 -0.026 0.000 0.724 104 K HN 0.341 nan 8.250 nan 0.000 0.446 105 V N 0.227 120.156 119.914 0.025 0.000 3.307 105 V HA 0.072 4.191 4.120 -0.002 0.000 0.244 105 V C 0.188 176.303 176.094 0.034 0.000 1.196 105 V CA 0.030 62.348 62.300 0.029 0.000 1.132 105 V CB 1.584 33.424 31.823 0.029 0.000 0.875 105 V HN -0.047 nan 8.190 nan 0.000 0.468 106 V N 2.857 122.789 119.914 0.030 0.000 2.304 106 V HA 0.287 4.406 4.120 -0.002 0.000 0.269 106 V C 0.236 176.359 176.094 0.048 0.000 1.036 106 V CA -0.694 61.618 62.300 0.019 0.000 0.840 106 V CB 0.539 32.349 31.823 -0.021 0.000 1.036 106 V HN 0.352 nan 8.190 nan 0.000 0.466 107 K N 3.101 123.547 120.400 0.076 0.000 2.107 107 K HA 0.360 4.679 4.320 -0.002 0.000 0.251 107 K C 0.043 176.755 176.600 0.187 0.000 1.012 107 K CA -0.645 55.728 56.287 0.142 0.000 0.920 107 K CB 0.982 33.564 32.500 0.136 0.000 1.033 107 K HN 0.495 nan 8.250 nan 0.000 0.478 108 F N 0.830 120.845 119.950 0.108 0.000 2.604 108 F HA -0.048 4.478 4.527 -0.003 0.000 0.393 108 F C 1.296 177.136 175.800 0.067 0.000 1.043 108 F CA 1.976 60.045 58.000 0.114 0.000 1.227 108 F CB 0.018 39.066 39.000 0.080 0.000 1.016 108 F HN 0.860 nan 8.300 nan 0.000 0.556 109 G N 3.402 112.121 108.800 -0.136 0.000 2.176 109 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.253 109 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.253 109 G C -0.080 174.899 174.900 0.132 0.000 0.979 109 G CA 0.190 45.290 45.100 0.000 0.000 0.641 109 G HN 0.656 nan 8.290 nan 0.000 0.530 110 E N -0.645 119.600 120.200 0.074 0.000 2.249 110 E HA 0.719 5.068 4.350 -0.002 0.000 0.263 110 E C 0.145 176.698 176.600 -0.078 0.000 0.950 110 E CA -0.535 55.913 56.400 0.079 0.000 0.827 110 E CB 2.735 32.466 29.700 0.052 0.000 1.220 110 E HN 0.792 nan 8.360 nan 0.000 0.411 111 V N -1.481 118.367 119.914 -0.110 0.000 3.141 111 V HA 0.747 4.865 4.120 -0.002 0.000 0.312 111 V C -0.692 175.332 176.094 -0.116 0.000 1.157 111 V CA -0.869 61.298 62.300 -0.221 0.000 1.041 111 V CB 1.855 33.439 31.823 -0.399 0.000 1.071 111 V HN 0.748 nan 8.190 nan 0.000 0.441 112 I N 1.280 121.762 120.570 -0.147 0.000 2.894 112 I HA 0.683 4.851 4.170 -0.002 0.000 0.302 112 I C 0.185 176.187 176.117 -0.191 0.000 1.188 112 I CA -0.331 60.912 61.300 -0.094 0.000 1.014 112 I CB 2.565 40.542 38.000 -0.037 0.000 1.242 112 I HN 1.140 nan 8.210 nan 0.000 0.430 113 S N 4.028 119.604 115.700 -0.208 0.000 2.617 113 S HA 0.268 4.737 4.470 -0.002 0.000 0.269 113 S C 0.829 175.311 174.600 -0.198 0.000 1.292 113 S CA -0.194 57.831 58.200 -0.292 0.000 1.010 113 S CB 0.778 63.747 63.200 -0.385 0.000 0.944 113 S HN 0.631 nan 8.310 nan 0.000 0.536 114 Y N 1.154 121.426 120.300 -0.047 0.000 2.114 114 Y HA -0.199 4.349 4.550 -0.003 0.000 0.282 114 Y C 3.213 179.131 175.900 0.030 0.000 1.165 114 Y CA 1.843 59.946 58.100 0.003 0.000 1.148 114 Y CB -0.726 37.741 38.460 0.012 0.000 0.972 114 Y HN 0.800 nan 8.280 nan 0.000 0.504 115 S N -0.695 115.100 115.700 0.158 0.000 2.368 115 S HA -0.234 4.235 4.470 -0.002 0.000 0.225 115 S C 1.633 176.375 174.600 0.237 0.000 1.030 115 S CA 1.720 60.012 58.200 0.155 0.000 0.999 115 S CB -0.544 62.721 63.200 0.109 0.000 0.844 115 S HN 0.620 nan 8.310 nan 0.000 0.459 116 H N -0.403 118.709 119.070 0.071 0.000 2.428 116 H HA 0.035 4.590 4.556 -0.002 0.000 0.296 116 H C 2.091 177.455 175.328 0.060 0.000 1.062 116 H CA 0.995 57.075 56.048 0.053 0.000 1.350 116 H CB -0.048 29.731 29.762 0.028 0.000 1.403 116 H HN 0.294 nan 8.280 nan 0.000 0.533 117 L N 1.323 122.650 121.223 0.173 0.000 2.046 117 L HA -0.088 4.250 4.340 -0.002 0.000 0.208 117 L C 2.498 179.456 176.870 0.147 0.000 1.077 117 L CA 1.616 56.528 54.840 0.119 0.000 0.747 117 L CB -0.863 41.244 42.059 0.080 0.000 0.896 117 L HN 0.190 nan 8.230 nan 0.000 0.432 118 A N -0.294 122.654 122.820 0.213 0.000 1.892 118 A HA -0.229 4.090 4.320 -0.002 0.000 0.218 118 A C 2.477 180.226 177.584 0.275 0.000 1.188 118 A CA 2.378 54.604 52.037 0.314 0.000 0.631 118 A CB -1.310 17.854 19.000 0.274 0.000 0.822 118 A HN 0.590 nan 8.150 nan 0.000 0.447 119 A N -0.765 122.171 122.820 0.194 0.000 1.877 119 A HA -0.035 4.284 4.320 -0.002 0.000 0.216 119 A C 2.132 179.791 177.584 0.125 0.000 1.186 119 A CA 1.784 53.906 52.037 0.142 0.000 0.620 119 A CB -0.688 18.372 19.000 0.099 0.000 0.822 119 A HN 0.750 nan 8.150 nan 0.000 0.443 120 L N -0.081 121.208 121.223 0.111 0.000 2.043 120 L HA -0.116 4.223 4.340 -0.002 0.000 0.212 120 L C 2.442 179.363 176.870 0.085 0.000 1.075 120 L CA 2.336 57.225 54.840 0.082 0.000 0.752 120 L CB -0.730 41.371 42.059 0.069 0.000 0.891 120 L HN 0.335 nan 8.230 nan 0.000 0.432 121 A N -1.534 121.341 122.820 0.091 0.000 2.235 121 A HA 0.418 4.736 4.320 -0.002 0.000 0.208 121 A C 1.621 179.332 177.584 0.212 0.000 1.172 121 A CA 0.680 52.737 52.037 0.033 0.000 0.786 121 A CB -0.823 18.001 19.000 -0.292 0.000 0.804 121 A HN 0.937 nan 8.150 nan 0.000 0.479 122 G N -1.108 107.841 108.800 0.248 0.000 2.148 122 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.203 122 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.203 122 G C -0.215 174.804 174.900 0.199 0.000 0.993 122 G CA 0.140 45.368 45.100 0.212 0.000 0.661 122 G HN 0.619 nan 8.290 nan 0.000 0.518 123 N N 0.664 119.509 118.700 0.242 0.000 2.710 123 N HA 0.419 5.158 4.740 -0.002 0.000 0.244 123 N C -2.935 172.615 175.510 0.067 0.000 1.321 123 N CA -1.262 51.812 53.050 0.040 0.000 0.758 123 N CB 1.783 40.085 38.487 -0.309 0.000 1.284 123 N HN 0.038 nan 8.380 nan 0.000 0.530 124 P HA 0.118 nan 4.420 nan 0.000 0.268 124 P C 0.322 177.653 177.300 0.052 0.000 1.208 124 P CA 0.724 63.872 63.100 0.079 0.000 0.777 124 P CB 0.713 32.448 31.700 0.057 0.000 0.875 125 A N 1.954 124.818 122.820 0.073 0.000 3.829 125 A HA -0.226 4.093 4.320 -0.002 0.000 0.264 125 A C 1.247 178.843 177.584 0.020 0.000 0.998 125 A CA 1.123 53.187 52.037 0.044 0.000 1.270 125 A CB -2.658 16.354 19.000 0.020 0.000 1.063 125 A HN 0.694 nan 8.150 nan 0.000 0.879 126 A N 0.848 123.675 122.820 0.010 0.000 3.033 126 A HA 0.490 4.809 4.320 -0.002 0.000 0.250 126 A C 1.630 179.253 177.584 0.064 0.000 1.633 126 A CA 1.456 53.473 52.037 -0.034 0.000 1.290 126 A CB -1.347 17.516 19.000 -0.229 0.000 1.048 126 A HN 1.662 nan 8.150 nan 0.000 0.648 127 T N -2.489 112.101 114.554 0.061 0.000 2.788 127 T HA -0.108 4.241 4.350 -0.002 0.000 0.268 127 T C 1.868 176.564 174.700 -0.005 0.000 1.044 127 T CA 1.462 63.604 62.100 0.070 0.000 1.139 127 T CB -0.331 68.567 68.868 0.050 0.000 0.867 127 T HN 0.605 nan 8.240 nan 0.000 0.454 128 A N 1.764 124.566 122.820 -0.030 0.000 1.930 128 A HA 0.423 4.742 4.320 -0.002 0.000 0.217 128 A C 2.793 180.367 177.584 -0.017 0.000 1.175 128 A CA 1.629 53.631 52.037 -0.059 0.000 0.627 128 A CB -1.290 17.678 19.000 -0.054 0.000 0.815 128 A HN 0.747 nan 8.150 nan 0.000 0.443 129 A N -0.609 122.227 122.820 0.026 0.000 1.969 129 A HA 0.058 4.377 4.320 -0.002 0.000 0.218 129 A C 2.190 179.910 177.584 0.227 0.000 1.169 129 A CA 1.568 53.664 52.037 0.099 0.000 0.635 129 A CB -0.775 18.242 19.000 0.028 0.000 0.810 129 A HN 0.330 nan 8.150 nan 0.000 0.445 130 V N 0.234 120.303 119.914 0.258 0.000 2.295 130 V HA -0.293 3.825 4.120 -0.002 0.000 0.246 130 V C 2.461 178.619 176.094 0.106 0.000 1.049 130 V CA 2.417 64.847 62.300 0.216 0.000 1.024 130 V CB -0.633 31.339 31.823 0.249 0.000 0.648 130 V HN 0.565 nan 8.190 nan 0.000 0.447 131 K N -0.422 119.978 120.400 -0.001 0.000 2.063 131 K HA -0.173 4.146 4.320 -0.002 0.000 0.208 131 K C 2.188 178.770 176.600 -0.029 0.000 1.048 131 K CA 1.933 58.168 56.287 -0.086 0.000 0.928 131 K CB -0.479 31.863 32.500 -0.262 0.000 0.713 131 K HN 0.464 nan 8.250 nan 0.000 0.442 132 T N 0.998 115.543 114.554 -0.015 0.000 2.746 132 T HA -0.152 4.197 4.350 -0.002 0.000 0.267 132 T C 1.984 176.678 174.700 -0.011 0.000 1.039 132 T CA 1.386 63.478 62.100 -0.013 0.000 1.142 132 T CB -0.249 68.619 68.868 -0.001 0.000 0.866 132 T HN 0.343 nan 8.240 nan 0.000 0.444 133 A N 1.359 124.186 122.820 0.011 0.000 1.877 133 A HA 0.009 4.327 4.320 -0.002 0.000 0.216 133 A C 2.299 179.858 177.584 -0.041 0.000 1.186 133 A CA 1.209 53.228 52.037 -0.030 0.000 0.620 133 A CB -0.863 18.107 19.000 -0.050 0.000 0.822 133 A HN 0.484 nan 8.150 nan 0.000 0.443 134 L N -0.387 120.839 121.223 0.005 0.000 2.083 134 L HA -0.166 4.172 4.340 -0.002 0.000 0.209 134 L C 2.730 179.592 176.870 -0.012 0.000 1.083 134 L CA 1.459 56.315 54.840 0.027 0.000 0.752 134 L CB -0.542 41.585 42.059 0.113 0.000 0.899 134 L HN 0.296 nan 8.230 nan 0.000 0.433 135 S N -0.009 115.673 115.700 -0.029 0.000 2.419 135 S HA -0.091 4.378 4.470 -0.002 0.000 0.233 135 S C 1.728 176.284 174.600 -0.073 0.000 1.016 135 S CA 1.160 59.324 58.200 -0.061 0.000 0.974 135 S CB -0.289 62.879 63.200 -0.054 0.000 0.786 135 S HN 0.613 nan 8.310 nan 0.000 0.492 136 G N 1.389 110.142 108.800 -0.080 0.000 3.284 136 G HA2 0.053 4.012 3.960 -0.002 0.000 0.236 136 G HA3 0.053 4.012 3.960 -0.002 0.000 0.236 136 G C 0.155 174.956 174.900 -0.165 0.000 1.158 136 G CA -0.468 44.563 45.100 -0.115 0.000 0.774 136 G HN 0.330 nan 8.290 nan 0.000 0.545 137 N N 1.693 120.326 118.700 -0.112 0.000 2.452 137 N HA 0.137 4.875 4.740 -0.002 0.000 0.266 137 N C -1.015 174.428 175.510 -0.112 0.000 1.209 137 N CA -1.910 51.083 53.050 -0.095 0.000 0.929 137 N CB 1.806 40.292 38.487 -0.000 0.000 1.063 137 N HN -0.005 nan 8.380 nan 0.000 0.472 138 P HA 0.020 nan 4.420 nan 0.000 0.245 138 P C -0.169 177.118 177.300 -0.023 0.000 1.203 138 P CA 0.399 63.393 63.100 -0.176 0.000 0.792 138 P CB 0.264 31.664 31.700 -0.499 0.000 0.997 139 V N -2.257 117.675 119.914 0.030 0.000 2.361 139 V HA 0.429 4.547 4.120 -0.002 0.000 0.252 139 V C -2.784 173.323 176.094 0.022 0.000 0.986 139 V CA -2.791 59.522 62.300 0.023 0.000 1.033 139 V CB 0.547 32.384 31.823 0.023 0.000 1.282 139 V HN -0.117 nan 8.190 nan 0.000 0.514 140 P HA 0.346 nan 4.420 nan 0.000 0.271 140 P C 1.251 178.618 177.300 0.112 0.000 1.238 140 P CA 0.371 63.564 63.100 0.156 0.000 0.794 140 P CB 1.544 33.427 31.700 0.305 0.000 0.959 141 I N -3.083 117.619 120.570 0.221 0.000 4.608 141 I HA -0.423 3.746 4.170 -0.002 0.000 0.051 141 I C 1.914 178.041 176.117 0.016 0.000 0.619 141 I CA 1.742 63.096 61.300 0.090 0.000 0.844 141 I CB -1.794 36.153 38.000 -0.089 0.000 0.772 141 I HN 0.289 nan 8.210 nan 0.000 0.161 142 L N 1.621 122.746 121.223 -0.164 0.000 1.971 142 L HA 0.053 4.392 4.340 -0.002 0.000 0.215 142 L C 1.130 177.810 176.870 -0.316 0.000 1.072 142 L CA 2.091 56.580 54.840 -0.584 0.000 0.758 142 L CB -0.224 41.454 42.059 -0.636 0.000 0.889 142 L HN 0.260 nan 8.230 nan 0.000 0.433 143 I N 2.311 122.804 120.570 -0.129 0.000 2.312 143 I HA 0.194 4.363 4.170 -0.002 0.000 0.291 143 I C -1.932 174.218 176.117 0.054 0.000 1.031 143 I CA -1.575 59.710 61.300 -0.025 0.000 1.293 143 I CB 0.875 38.899 38.000 0.039 0.000 1.403 143 I HN 0.162 nan 8.210 nan 0.000 0.484 144 P HA 0.102 nan 4.420 nan 0.000 0.219 144 P C 0.958 178.173 177.300 -0.143 0.000 1.832 144 P CA -0.377 62.684 63.100 -0.065 0.000 1.014 144 P CB -0.250 31.334 31.700 -0.192 0.000 1.939 145 C N -0.872 118.506 119.300 0.130 0.000 2.422 145 C HA -0.100 4.359 4.460 -0.002 0.000 0.286 145 C C 2.362 177.481 174.990 0.214 0.000 1.412 145 C CA 0.292 59.418 59.018 0.181 0.000 1.786 145 C CB -2.280 25.613 27.740 0.255 0.000 1.835 145 C HN 0.515 nan 8.230 nan 0.000 0.533 146 H N 1.061 120.229 119.070 0.164 0.000 2.547 146 H HA 0.111 4.667 4.556 -0.001 0.000 0.272 146 H C 1.569 176.828 175.328 -0.115 0.000 0.989 146 H CA 0.683 56.681 56.048 -0.085 0.000 1.214 146 H CB -0.580 29.035 29.762 -0.245 0.000 1.389 146 H HN 0.531 nan 8.280 nan 0.000 0.577 147 R N 1.063 121.275 120.500 -0.480 0.000 2.334 147 R HA 0.229 4.567 4.340 -0.002 0.000 0.220 147 R C -0.177 175.948 176.300 -0.291 0.000 0.917 147 R CA -0.091 55.779 56.100 -0.384 0.000 1.073 147 R CB 0.901 30.965 30.300 -0.392 0.000 1.056 147 R HN 0.027 nan 8.270 nan 0.000 0.506 148 V N 2.458 122.217 119.914 -0.258 0.000 2.370 148 V HA 0.268 4.387 4.120 -0.002 0.000 0.279 148 V C 0.296 176.027 176.094 -0.605 0.000 1.029 148 V CA -0.766 61.303 62.300 -0.384 0.000 0.870 148 V CB 1.206 32.852 31.823 -0.295 0.000 0.984 148 V HN -0.048 nan 8.190 nan 0.000 0.451 149 V N 2.567 122.080 119.914 -0.669 0.000 3.113 149 V HA 0.592 4.710 4.120 -0.002 0.000 0.316 149 V C 0.708 176.487 176.094 -0.526 0.000 1.125 149 V CA -0.606 61.389 62.300 -0.508 0.000 1.026 149 V CB 2.025 33.690 31.823 -0.262 0.000 1.080 149 V HN 0.576 nan 8.190 nan 0.000 0.444 150 Q N 1.511 121.253 119.800 -0.097 0.000 2.049 150 Q HA 0.370 4.708 4.340 -0.002 0.000 0.198 150 Q C 0.763 176.769 176.000 0.010 0.000 0.971 150 Q CA 2.017 57.904 55.803 0.141 0.000 0.833 150 Q CB -0.340 28.514 28.738 0.192 0.000 0.896 150 Q HN 1.339 nan 8.270 nan 0.000 0.434 151 G N -1.672 107.106 108.800 -0.037 0.000 2.554 151 G HA2 0.130 4.089 3.960 -0.002 0.000 0.306 151 G HA3 0.130 4.089 3.960 -0.002 0.000 0.306 151 G C -0.786 174.092 174.900 -0.037 0.000 1.320 151 G CA -0.065 45.006 45.100 -0.049 0.000 0.800 151 G HN 0.051 nan 8.290 nan 0.000 0.481 152 D N -1.083 119.305 120.400 -0.020 0.000 2.149 152 D HA -0.059 4.580 4.640 -0.002 0.000 0.198 152 D C 1.846 178.156 176.300 0.016 0.000 0.990 152 D CA 1.289 55.291 54.000 0.004 0.000 0.839 152 D CB 0.043 40.850 40.800 0.012 0.000 0.948 152 D HN 0.189 nan 8.370 nan 0.000 0.460 153 L N -0.690 120.540 121.223 0.012 0.000 2.910 153 L HA 0.315 4.654 4.340 -0.002 0.000 0.252 153 L C -0.316 176.564 176.870 0.017 0.000 1.195 153 L CA -0.290 54.560 54.840 0.017 0.000 1.003 153 L CB 0.570 42.639 42.059 0.015 0.000 1.328 153 L HN -0.076 nan 8.230 nan 0.000 0.540 154 D N -0.117 120.290 120.400 0.013 0.000 2.402 154 D HA 0.064 4.703 4.640 -0.002 0.000 0.252 154 D C 0.531 176.840 176.300 0.014 0.000 1.294 154 D CA -0.193 53.821 54.000 0.022 0.000 0.948 154 D CB 2.252 43.073 40.800 0.034 0.000 1.202 154 D HN -0.195 nan 8.370 nan 0.000 0.561 155 V N 3.562 123.483 119.914 0.012 0.000 2.720 155 V HA 0.109 4.228 4.120 -0.002 0.000 0.256 155 V C 1.327 177.438 176.094 0.029 0.000 1.082 155 V CA 2.151 64.445 62.300 -0.010 0.000 1.101 155 V CB -1.099 30.719 31.823 -0.008 0.000 0.693 155 V HN 0.915 nan 8.190 nan 0.000 0.479 156 G N -1.057 107.801 108.800 0.095 0.000 2.645 156 G HA2 -0.041 3.918 3.960 -0.002 0.000 0.239 156 G HA3 -0.041 3.918 3.960 -0.002 0.000 0.239 156 G C 0.250 175.263 174.900 0.188 0.000 1.331 156 G CA -0.317 44.905 45.100 0.203 0.000 0.890 156 G HN 1.377 nan 8.290 nan 0.000 0.572 157 G N -1.910 107.035 108.800 0.241 0.000 2.511 157 G HA2 0.700 4.659 3.960 -0.002 0.000 0.316 157 G HA3 0.700 4.659 3.960 -0.002 0.000 0.316 157 G C -1.430 173.656 174.900 0.309 0.000 1.210 157 G CA 0.066 45.287 45.100 0.202 0.000 0.969 157 G HN 1.469 nan 8.290 nan 0.000 0.492 158 Y N -0.875 119.470 120.300 0.074 0.000 2.433 158 Y HA 0.347 4.895 4.550 -0.004 0.000 0.337 158 Y C 1.016 176.939 175.900 0.038 0.000 1.026 158 Y CA -0.999 57.143 58.100 0.071 0.000 1.037 158 Y CB 2.405 40.902 38.460 0.061 0.000 1.245 158 Y HN 0.682 nan 8.280 nan 0.000 0.443 159 E N 2.820 122.822 120.200 -0.330 0.000 2.130 159 E HA -0.098 4.251 4.350 -0.002 0.000 0.196 159 E C 1.809 178.194 176.600 -0.358 0.000 0.998 159 E CA 2.149 58.362 56.400 -0.312 0.000 0.806 159 E CB -0.274 29.253 29.700 -0.287 0.000 0.738 159 E HN 0.922 nan 8.360 nan 0.000 0.459 160 G N -1.264 107.102 108.800 -0.722 0.000 2.920 160 G HA2 0.348 4.307 3.960 -0.002 0.000 0.208 160 G HA3 0.348 4.307 3.960 -0.002 0.000 0.208 160 G C 0.389 175.271 174.900 -0.031 0.000 1.159 160 G CA 0.247 45.123 45.100 -0.375 0.000 0.784 160 G HN 0.620 nan 8.290 nan 0.000 0.535 161 G N -1.000 107.873 108.800 0.121 0.000 2.784 161 G HA2 0.022 3.981 3.960 -0.002 0.000 0.686 161 G HA3 0.022 3.981 3.960 -0.002 0.000 0.686 161 G C 0.245 175.283 174.900 0.230 0.000 1.156 161 G CA -0.187 44.999 45.100 0.143 0.000 0.757 161 G HN 0.660 nan 8.290 nan 0.000 0.642 162 L N 2.126 123.433 121.223 0.141 0.000 2.013 162 L HA 0.118 4.457 4.340 -0.002 0.000 0.212 162 L C 3.047 179.950 176.870 0.056 0.000 1.073 162 L CA 3.652 58.553 54.840 0.101 0.000 0.753 162 L CB -0.939 41.164 42.059 0.074 0.000 0.890 162 L HN 1.652 nan 8.230 nan 0.000 0.432 163 A N -1.289 121.563 122.820 0.053 0.000 1.940 163 A HA -0.161 4.158 4.320 -0.002 0.000 0.219 163 A C 2.268 179.891 177.584 0.064 0.000 1.176 163 A CA 2.060 54.129 52.037 0.055 0.000 0.631 163 A CB -1.088 17.934 19.000 0.037 0.000 0.814 163 A HN 0.343 nan 8.150 nan 0.000 0.446 164 V N 0.094 120.021 119.914 0.021 0.000 2.358 164 V HA -0.255 3.864 4.120 -0.002 0.000 0.246 164 V C 2.507 178.535 176.094 -0.111 0.000 1.047 164 V CA 2.328 64.619 62.300 -0.016 0.000 1.035 164 V CB -0.660 31.132 31.823 -0.052 0.000 0.658 164 V HN 0.692 nan 8.190 nan 0.000 0.452 165 K N 0.226 120.420 120.400 -0.344 0.000 2.009 165 K HA -0.248 4.071 4.320 -0.002 0.000 0.210 165 K C 2.169 178.678 176.600 -0.151 0.000 1.049 165 K CA 2.091 58.064 56.287 -0.523 0.000 0.929 165 K CB -0.190 32.010 32.500 -0.500 0.000 0.714 165 K HN 0.529 nan 8.250 nan 0.000 0.440 166 E N -0.707 119.465 120.200 -0.046 0.000 2.110 166 E HA -0.226 4.123 4.350 -0.002 0.000 0.193 166 E C 1.658 178.291 176.600 0.056 0.000 0.988 166 E CA 1.302 57.708 56.400 0.010 0.000 0.804 166 E CB -0.172 29.546 29.700 0.030 0.000 0.745 166 E HN 0.473 nan 8.360 nan 0.000 0.458 167 W N 1.160 122.430 121.300 -0.050 0.000 2.379 167 W HA -0.155 4.508 4.660 0.005 0.000 0.307 167 W C 1.777 178.306 176.519 0.016 0.000 1.200 167 W CA 1.209 58.549 57.345 -0.009 0.000 1.297 167 W CB -0.184 29.271 29.460 -0.009 0.000 1.140 167 W HN -0.035 nan 8.180 nan 0.000 0.507 168 L N 0.176 121.583 121.223 0.308 0.000 2.042 168 L HA -0.266 4.073 4.340 -0.002 0.000 0.210 168 L C 2.466 179.333 176.870 -0.004 0.000 1.076 168 L CA 1.270 56.199 54.840 0.149 0.000 0.749 168 L CB -0.986 40.972 42.059 -0.169 0.000 0.893 168 L HN 0.069 nan 8.230 nan 0.000 0.432 169 L N -0.760 120.456 121.223 -0.012 0.000 2.141 169 L HA -0.164 4.175 4.340 -0.002 0.000 0.209 169 L C 2.815 179.628 176.870 -0.095 0.000 1.094 169 L CA 0.966 55.785 54.840 -0.034 0.000 0.763 169 L CB -0.641 41.396 42.059 -0.036 0.000 0.908 169 L HN 0.242 nan 8.230 nan 0.000 0.437 170 A N -0.515 122.211 122.820 -0.157 0.000 1.898 170 A HA -0.288 4.031 4.320 -0.002 0.000 0.216 170 A C 2.114 179.520 177.584 -0.297 0.000 1.181 170 A CA 1.757 53.663 52.037 -0.218 0.000 0.620 170 A CB -0.817 18.021 19.000 -0.269 0.000 0.819 170 A HN 0.512 nan 8.150 nan 0.000 0.442 171 H N 0.442 119.166 119.070 -0.577 0.000 2.390 171 H HA -0.108 4.448 4.556 -0.000 0.000 0.298 171 H C 1.473 176.611 175.328 -0.316 0.000 1.106 171 H CA 2.081 57.805 56.048 -0.540 0.000 1.297 171 H CB -0.084 29.258 29.762 -0.699 0.000 1.375 171 H HN 0.609 nan 8.280 nan 0.000 0.509 172 E N -0.902 119.021 120.200 -0.461 0.000 2.489 172 E HA 0.125 4.474 4.350 -0.002 0.000 0.193 172 E C 1.017 177.456 176.600 -0.268 0.000 1.057 172 E CA 0.309 56.302 56.400 -0.678 0.000 0.866 172 E CB 0.413 29.541 29.700 -0.954 0.000 0.916 172 E HN 0.691 nan 8.360 nan 0.000 0.500 173 G N 2.144 110.837 108.800 -0.178 0.000 2.143 173 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.248 173 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.248 173 G C 0.016 174.870 174.900 -0.077 0.000 0.991 173 G CA 0.193 45.232 45.100 -0.103 0.000 0.689 173 G HN 0.470 nan 8.290 nan 0.000 0.522 174 H N 0.267 119.260 119.070 -0.130 0.000 2.562 174 H HA 0.326 4.880 4.556 -0.002 0.000 0.352 174 H C 1.753 177.036 175.328 -0.075 0.000 1.125 174 H CA 0.220 56.211 56.048 -0.095 0.000 1.379 174 H CB 0.714 30.417 29.762 -0.099 0.000 1.464 174 H HN 0.267 nan 8.280 nan 0.000 0.563 175 R N 3.411 123.682 120.500 -0.382 0.000 2.133 175 R HA -0.134 4.204 4.340 -0.002 0.000 0.247 175 R C 1.419 177.763 176.300 0.074 0.000 1.151 175 R CA 1.552 57.573 56.100 -0.132 0.000 0.971 175 R CB -0.078 30.101 30.300 -0.202 0.000 0.866 175 R HN 0.646 nan 8.270 nan 0.000 0.447 176 L N 0.564 121.990 121.223 0.338 0.000 2.599 176 L HA 0.144 4.483 4.340 -0.002 0.000 0.230 176 L C 1.154 178.068 176.870 0.073 0.000 1.141 176 L CA -0.067 54.873 54.840 0.167 0.000 0.877 176 L CB -0.057 42.070 42.059 0.114 0.000 1.009 176 L HN 0.215 nan 8.230 nan 0.000 0.447 177 G N 0.602 109.444 108.800 0.070 0.000 2.527 177 G HA2 0.272 4.230 3.960 -0.002 0.000 0.248 177 G HA3 0.272 4.230 3.960 -0.002 0.000 0.248 177 G C -0.512 174.382 174.900 -0.010 0.000 1.231 177 G CA -0.151 44.950 45.100 0.001 0.000 0.838 177 G HN 0.037 nan 8.290 nan 0.000 0.570 178 K N 0.557 120.948 120.400 -0.015 0.000 2.565 178 K HA 0.411 4.730 4.320 -0.002 0.000 0.251 178 K C -0.376 176.232 176.600 0.014 0.000 0.956 178 K CA -0.752 55.535 56.287 0.000 0.000 0.809 178 K CB 1.952 34.465 32.500 0.021 0.000 1.267 178 K HN 0.913 nan 8.250 nan 0.000 0.438 179 R N 0.000 120.506 120.500 0.010 0.000 2.786 179 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 179 R CA 0.000 56.146 56.100 0.077 0.000 0.921 179 R CB 0.000 30.335 30.300 0.058 0.000 0.687 179 R HN 0.000 nan 8.270 nan 0.000 0.535