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 3m3e_1_B DATA FIRST_RESID 0 DATA SEQUENCE MQGVNIYNIS AGTSVDLAAP VTTGDIVTFF SSALNLNAGA GNPNNTTLNL DATA SEQUENCE FAENGAYLLH IAFRLQANVI IFNSRQPDGP WLVEQRVSDV ANQFAGIDGK DATA SEQUENCE AMVTVFDHGD KYQVVINEKT VIQYTKQISG LTSSLSYNAT EETSIFSTVV DATA SEQUENCE EAVTYTGLA 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.322 176.300 0.036 0.000 1.140 0 M CA 0.000 55.317 55.300 0.029 0.000 0.988 0 M CB 0.000 32.615 32.600 0.025 0.000 1.302 1 Q N 0.543 120.369 119.800 0.044 0.000 2.395 1 Q HA 0.632 5.019 4.340 0.078 0.000 0.271 1 Q C 0.753 176.783 176.000 0.050 0.000 1.026 1 Q CA 1.117 56.955 55.803 0.059 0.000 0.900 1 Q CB 0.764 29.546 28.738 0.072 0.000 1.266 1 Q HN 0.590 nan 8.270 nan 0.000 0.430 2 G N -0.419 108.413 108.800 0.054 0.000 2.696 2 G HA2 0.605 4.611 3.960 0.078 0.000 0.295 2 G HA3 0.605 4.611 3.960 0.078 0.000 0.295 2 G C -1.630 173.264 174.900 -0.010 0.000 1.398 2 G CA -0.593 44.520 45.100 0.021 0.000 0.920 2 G HN 0.414 nan 8.290 nan 0.000 0.492 3 V N 1.932 121.808 119.914 -0.064 0.000 2.448 3 V HA 0.500 4.666 4.120 0.078 0.000 0.295 3 V C -0.585 175.403 176.094 -0.177 0.000 1.025 3 V CA -1.040 61.151 62.300 -0.181 0.000 0.859 3 V CB 1.556 33.275 31.823 -0.173 0.000 0.988 3 V HN 0.684 nan 8.190 nan 0.000 0.431 4 N N 4.465 123.043 118.700 -0.203 0.000 2.284 4 N HA 0.593 5.380 4.740 0.078 0.000 0.300 4 N C -1.473 173.862 175.510 -0.292 0.000 1.047 4 N CA -0.570 52.346 53.050 -0.223 0.000 0.821 4 N CB 2.726 41.173 38.487 -0.066 0.000 1.337 4 N HN 0.369 nan 8.380 nan 0.000 0.482 5 I N 2.597 122.888 120.570 -0.464 0.000 2.433 5 I HA 0.421 4.637 4.170 0.078 0.000 0.292 5 I C -0.853 174.939 176.117 -0.540 0.000 1.001 5 I CA -0.534 60.556 61.300 -0.350 0.000 1.119 5 I CB 0.615 38.470 38.000 -0.242 0.000 1.289 5 I HN 0.397 nan 8.210 nan 0.000 0.438 6 Y N 3.528 123.792 120.300 -0.060 0.000 2.477 6 Y HA 0.425 5.021 4.550 0.077 0.000 0.347 6 Y C -0.215 175.690 175.900 0.008 0.000 0.981 6 Y CA -0.976 57.113 58.100 -0.019 0.000 1.033 6 Y CB 1.739 40.196 38.460 -0.005 0.000 1.245 6 Y HN 0.451 nan 8.280 nan 0.000 0.455 7 N N 2.681 121.484 118.700 0.171 0.000 2.569 7 N HA 0.519 5.305 4.740 0.078 0.000 0.254 7 N C -1.542 174.070 175.510 0.169 0.000 1.004 7 N CA -0.350 52.780 53.050 0.134 0.000 0.904 7 N CB 1.121 39.651 38.487 0.071 0.000 1.165 7 N HN 0.449 nan 8.380 nan 0.000 0.513 8 I N 1.265 121.962 120.570 0.212 0.000 2.304 8 I HA 0.268 4.485 4.170 0.078 0.000 0.291 8 I C 0.107 176.414 176.117 0.317 0.000 1.018 8 I CA -0.495 60.962 61.300 0.262 0.000 1.260 8 I CB 1.073 39.275 38.000 0.337 0.000 1.390 8 I HN 0.331 nan 8.210 nan 0.000 0.475 9 S N 4.644 120.484 115.700 0.234 0.000 2.565 9 S HA 0.402 4.919 4.470 0.078 0.000 0.274 9 S C 0.557 175.255 174.600 0.165 0.000 1.309 9 S CA -0.779 57.545 58.200 0.207 0.000 1.043 9 S CB 1.379 64.648 63.200 0.115 0.000 0.939 9 S HN 0.760 nan 8.310 nan 0.000 0.504 10 A N 2.134 125.007 122.820 0.089 0.000 2.558 10 A HA 0.412 4.779 4.320 0.078 0.000 0.262 10 A C 1.504 178.962 177.584 -0.211 0.000 1.049 10 A CA 0.548 52.385 52.037 -0.334 0.000 0.804 10 A CB -1.396 17.459 19.000 -0.242 0.000 0.957 10 A HN 1.742 nan 8.150 nan 0.000 0.520 11 G N 1.853 110.513 108.800 -0.234 0.000 2.184 11 G HA2 -0.081 3.925 3.960 0.078 0.000 0.206 11 G HA3 -0.081 3.925 3.960 0.078 0.000 0.206 11 G C 0.428 175.320 174.900 -0.013 0.000 0.995 11 G CA 0.703 45.747 45.100 -0.094 0.000 0.651 11 G HN 2.089 nan 8.290 nan 0.000 0.511 12 T N -1.429 113.137 114.554 0.021 0.000 2.949 12 T HA 0.812 5.208 4.350 0.078 0.000 0.287 12 T C 0.011 174.767 174.700 0.093 0.000 1.034 12 T CA 0.219 62.350 62.100 0.053 0.000 1.018 12 T CB 2.339 71.245 68.868 0.064 0.000 1.135 12 T HN 0.510 nan 8.240 nan 0.000 0.532 13 S N -0.251 115.483 115.700 0.057 0.000 2.607 13 S HA 0.807 5.324 4.470 0.078 0.000 0.303 13 S C -1.103 173.527 174.600 0.050 0.000 1.086 13 S CA -0.782 57.452 58.200 0.057 0.000 0.995 13 S CB 1.785 64.940 63.200 -0.075 0.000 1.084 13 S HN 0.861 nan 8.310 nan 0.000 0.507 14 V N 1.437 121.379 119.914 0.046 0.000 2.841 14 V HA 0.428 4.594 4.120 0.078 0.000 0.310 14 V C -1.632 174.443 176.094 -0.031 0.000 1.090 14 V CA -0.821 61.498 62.300 0.033 0.000 0.930 14 V CB 2.128 33.993 31.823 0.070 0.000 1.014 14 V HN 0.901 nan 8.190 nan 0.000 0.425 15 D N 5.196 125.599 120.400 0.005 0.000 2.256 15 D HA 0.379 5.066 4.640 0.078 0.000 0.250 15 D C -0.282 176.020 176.300 0.002 0.000 1.093 15 D CA -0.002 53.994 54.000 -0.006 0.000 0.882 15 D CB 1.982 42.795 40.800 0.022 0.000 1.185 15 D HN 0.403 nan 8.370 nan 0.000 0.437 16 L N 1.789 122.982 121.223 -0.050 0.000 2.305 16 L HA 0.222 4.609 4.340 0.078 0.000 0.281 16 L C 1.530 178.482 176.870 0.137 0.000 1.085 16 L CA -0.514 54.322 54.840 -0.007 0.000 0.813 16 L CB 1.344 43.357 42.059 -0.078 0.000 1.157 16 L HN 0.471 nan 8.230 nan 0.000 0.436 17 A N 3.491 126.469 122.820 0.262 0.000 1.898 17 A HA 0.168 4.535 4.320 0.078 0.000 0.216 17 A C 1.077 178.720 177.584 0.097 0.000 1.181 17 A CA 1.305 53.427 52.037 0.142 0.000 0.620 17 A CB -0.083 18.978 19.000 0.100 0.000 0.819 17 A HN 0.719 nan 8.150 nan 0.000 0.442 18 A N 0.716 123.605 122.820 0.115 0.000 2.291 18 A HA 0.633 5.000 4.320 0.078 0.000 0.311 18 A C -2.646 174.979 177.584 0.068 0.000 1.224 18 A CA -1.868 50.214 52.037 0.074 0.000 0.821 18 A CB 0.674 19.711 19.000 0.062 0.000 1.172 18 A HN 0.232 nan 8.150 nan 0.000 0.494 19 P HA 0.173 nan 4.420 nan 0.000 0.270 19 P C -0.467 176.863 177.300 0.050 0.000 1.223 19 P CA 0.009 63.137 63.100 0.046 0.000 0.785 19 P CB 0.898 32.627 31.700 0.048 0.000 0.923 20 V N 1.756 121.701 119.914 0.051 0.000 2.347 20 V HA 0.376 4.543 4.120 0.078 0.000 0.280 20 V C 0.789 176.939 176.094 0.093 0.000 1.021 20 V CA 0.222 62.561 62.300 0.064 0.000 0.847 20 V CB 0.929 32.781 31.823 0.048 0.000 0.990 20 V HN 0.781 nan 8.190 nan 0.000 0.444 21 T N 2.757 117.365 114.554 0.091 0.000 2.742 21 T HA 0.362 4.759 4.350 0.078 0.000 0.282 21 T C 0.034 174.790 174.700 0.094 0.000 1.025 21 T CA -0.335 61.820 62.100 0.093 0.000 1.020 21 T CB 1.724 70.636 68.868 0.073 0.000 1.317 21 T HN 0.588 nan 8.240 nan 0.000 0.538 22 T N 1.701 116.302 114.554 0.079 0.000 2.819 22 T HA 0.349 4.745 4.350 0.078 0.000 0.282 22 T C 1.395 176.156 174.700 0.102 0.000 1.013 22 T CA 1.523 63.672 62.100 0.082 0.000 1.159 22 T CB -0.423 68.482 68.868 0.063 0.000 1.007 22 T HN 1.351 nan 8.240 nan 0.000 0.514 23 G N 3.086 111.968 108.800 0.137 0.000 2.195 23 G HA2 -0.206 3.800 3.960 0.078 0.000 0.246 23 G HA3 -0.206 3.800 3.960 0.078 0.000 0.246 23 G C -0.077 174.913 174.900 0.149 0.000 0.984 23 G CA -0.031 45.163 45.100 0.156 0.000 0.633 23 G HN 0.680 nan 8.290 nan 0.000 0.525 24 D N 0.050 120.524 120.400 0.122 0.000 2.388 24 D HA 0.733 5.420 4.640 0.078 0.000 0.254 24 D C 0.796 177.129 176.300 0.055 0.000 1.111 24 D CA 0.045 54.106 54.000 0.101 0.000 0.993 24 D CB 1.172 42.025 40.800 0.089 0.000 1.118 24 D HN 0.343 nan 8.370 nan 0.000 0.502 25 I N 0.163 120.748 120.570 0.026 0.000 2.686 25 I HA 0.378 4.595 4.170 0.078 0.000 0.295 25 I C -0.959 175.142 176.117 -0.028 0.000 1.114 25 I CA -1.078 60.152 61.300 -0.117 0.000 1.038 25 I CB 2.503 40.356 38.000 -0.245 0.000 1.238 25 I HN -0.058 nan 8.210 nan 0.000 0.420 26 V N 4.487 124.316 119.914 -0.141 0.000 2.686 26 V HA 0.637 4.803 4.120 0.078 0.000 0.306 26 V C -0.842 175.099 176.094 -0.256 0.000 1.065 26 V CA 0.171 62.362 62.300 -0.182 0.000 0.894 26 V CB 2.366 34.033 31.823 -0.259 0.000 1.004 26 V HN 0.843 nan 8.190 nan 0.000 0.424 27 T N 7.370 121.772 114.554 -0.252 0.000 2.824 27 T HA 0.626 5.023 4.350 0.078 0.000 0.282 27 T C -0.991 173.439 174.700 -0.449 0.000 0.993 27 T CA -0.016 61.890 62.100 -0.323 0.000 0.967 27 T CB 1.052 69.726 68.868 -0.322 0.000 0.960 27 T HN 0.422 nan 8.240 nan 0.000 0.441 28 F N 2.721 122.490 119.950 -0.300 0.000 2.415 28 F HA 0.587 5.159 4.527 0.075 0.000 0.348 28 F C -0.278 175.259 175.800 -0.439 0.000 1.119 28 F CA -1.047 56.826 58.000 -0.211 0.000 1.069 28 F CB 0.689 39.607 39.000 -0.137 0.000 1.124 28 F HN 0.440 nan 8.300 nan 0.000 0.472 29 F N 1.598 121.523 119.950 -0.041 0.000 2.427 29 F HA 0.433 5.006 4.527 0.077 0.000 0.346 29 F C 0.328 175.984 175.800 -0.239 0.000 1.120 29 F CA -0.727 57.194 58.000 -0.132 0.000 1.033 29 F CB 1.842 40.793 39.000 -0.082 0.000 1.126 29 F HN 0.298 nan 8.300 nan 0.000 0.462 30 S N 0.959 116.515 115.700 -0.241 0.000 2.451 30 S HA 0.359 4.876 4.470 0.078 0.000 0.301 30 S C 0.477 174.995 174.600 -0.137 0.000 1.116 30 S CA -0.600 57.402 58.200 -0.330 0.000 1.093 30 S CB 0.860 63.587 63.200 -0.788 0.000 1.017 30 S HN 0.662 nan 8.310 nan 0.000 0.482 31 S N 2.986 118.645 115.700 -0.069 0.000 2.679 31 S HA 0.632 5.149 4.470 0.078 0.000 0.233 31 S C 0.264 174.852 174.600 -0.021 0.000 0.951 31 S CA -0.096 58.088 58.200 -0.026 0.000 0.973 31 S CB -0.316 62.879 63.200 -0.009 0.000 0.778 31 S HN 1.074 nan 8.310 nan 0.000 0.477 32 A N 0.711 123.509 122.820 -0.037 0.000 2.608 32 A HA 0.727 5.094 4.320 0.078 0.000 0.292 32 A C -1.726 175.848 177.584 -0.017 0.000 1.066 32 A CA -0.740 51.289 52.037 -0.013 0.000 0.676 32 A CB 1.049 20.056 19.000 0.012 0.000 1.277 32 A HN 0.470 nan 8.150 nan 0.000 0.413 33 L N 1.998 123.207 121.223 -0.023 0.000 2.504 33 L HA 0.442 4.829 4.340 0.078 0.000 0.265 33 L C -1.384 175.442 176.870 -0.073 0.000 0.975 33 L CA -0.598 54.204 54.840 -0.064 0.000 0.864 33 L CB 1.486 43.491 42.059 -0.090 0.000 1.212 33 L HN 0.773 nan 8.230 nan 0.000 0.416 34 N N 6.789 125.436 118.700 -0.089 0.000 2.936 34 N HA 0.251 5.038 4.740 0.078 0.000 0.243 34 N C 0.629 176.068 175.510 -0.118 0.000 1.149 34 N CA -0.319 52.682 53.050 -0.081 0.000 0.914 34 N CB 1.512 39.967 38.487 -0.053 0.000 1.179 34 N HN 0.631 nan 8.380 nan 0.000 0.502 35 L N 0.244 121.400 121.223 -0.112 0.000 2.610 35 L HA 0.099 4.486 4.340 0.078 0.000 0.232 35 L C 0.840 177.672 176.870 -0.063 0.000 1.149 35 L CA 0.663 55.440 54.840 -0.104 0.000 0.872 35 L CB -0.206 41.806 42.059 -0.079 0.000 0.992 35 L HN 0.288 nan 8.230 nan 0.000 0.447 36 N N -0.077 118.592 118.700 -0.052 0.000 2.238 36 N HA 0.226 5.012 4.740 0.078 0.000 0.222 36 N C 0.597 176.085 175.510 -0.037 0.000 1.133 36 N CA -0.355 52.673 53.050 -0.036 0.000 0.854 36 N CB 0.711 39.183 38.487 -0.025 0.000 1.041 36 N HN 0.174 nan 8.380 nan 0.000 0.510 37 A N 0.645 123.435 122.820 -0.050 0.000 2.409 37 A HA 0.470 4.837 4.320 0.078 0.000 0.246 37 A C 1.075 178.635 177.584 -0.040 0.000 1.099 37 A CA -0.103 51.905 52.037 -0.047 0.000 0.789 37 A CB -0.103 18.858 19.000 -0.064 0.000 1.053 37 A HN 0.220 nan 8.150 nan 0.000 0.503 38 G N -1.056 107.723 108.800 -0.034 0.000 2.684 38 G HA2 0.540 4.547 3.960 0.078 0.000 0.255 38 G HA3 0.540 4.547 3.960 0.078 0.000 0.255 38 G C 0.503 175.382 174.900 -0.035 0.000 1.219 38 G CA 0.109 45.191 45.100 -0.030 0.000 0.901 38 G HN 1.561 nan 8.290 nan 0.000 0.548 39 A N -0.440 122.361 122.820 -0.030 0.000 2.483 39 A HA 0.580 4.947 4.320 0.078 0.000 0.238 39 A C 1.185 178.747 177.584 -0.037 0.000 1.070 39 A CA 0.431 52.449 52.037 -0.033 0.000 0.770 39 A CB -0.095 18.888 19.000 -0.027 0.000 1.008 39 A HN 1.359 nan 8.150 nan 0.000 0.497 40 G N 0.192 108.966 108.800 -0.043 0.000 2.611 40 G HA2 0.375 4.382 3.960 0.078 0.000 0.273 40 G HA3 0.375 4.382 3.960 0.078 0.000 0.273 40 G C 0.156 175.032 174.900 -0.041 0.000 1.305 40 G CA 0.187 45.258 45.100 -0.047 0.000 1.010 40 G HN 1.197 nan 8.290 nan 0.000 0.509 41 N N -0.448 118.228 118.700 -0.041 0.000 2.628 41 N HA 0.156 4.943 4.740 0.078 0.000 0.299 41 N C -1.454 174.035 175.510 -0.034 0.000 1.834 41 N CA -0.808 52.222 53.050 -0.033 0.000 0.871 41 N CB 0.960 39.433 38.487 -0.025 0.000 1.377 41 N HN 0.382 nan 8.380 nan 0.000 0.493 42 P HA 0.200 nan 4.420 nan 0.000 0.251 42 P C -0.734 176.522 177.300 -0.072 0.000 1.223 42 P CA 0.028 63.092 63.100 -0.061 0.000 0.796 42 P CB 0.503 32.158 31.700 -0.074 0.000 1.068 43 N N 1.264 119.922 118.700 -0.070 0.000 2.479 43 N HA 0.095 4.882 4.740 0.078 0.000 0.285 43 N C 0.738 176.209 175.510 -0.064 0.000 1.075 43 N CA -0.300 52.705 53.050 -0.076 0.000 0.967 43 N CB 1.142 39.586 38.487 -0.072 0.000 1.137 43 N HN 0.040 nan 8.380 nan 0.000 0.472 44 N N 0.241 118.899 118.700 -0.070 0.000 2.336 44 N HA 0.016 4.803 4.740 0.078 0.000 0.177 44 N C -0.304 175.144 175.510 -0.103 0.000 1.018 44 N CA 0.996 53.994 53.050 -0.086 0.000 0.878 44 N CB 0.511 38.934 38.487 -0.107 0.000 0.997 44 N HN 0.456 nan 8.380 nan 0.000 0.433 45 T N 0.035 114.534 114.554 -0.092 0.000 2.982 45 T HA 0.328 4.724 4.350 0.078 0.000 0.321 45 T C -0.715 174.002 174.700 0.029 0.000 1.229 45 T CA -0.741 61.312 62.100 -0.079 0.000 1.044 45 T CB 2.419 71.075 68.868 -0.353 0.000 1.184 45 T HN 0.128 nan 8.240 nan 0.000 0.477 46 T N 0.775 115.360 114.554 0.051 0.000 2.909 46 T HA 0.829 5.225 4.350 0.078 0.000 0.299 46 T C -1.178 173.559 174.700 0.062 0.000 1.073 46 T CA -0.887 61.212 62.100 -0.002 0.000 0.999 46 T CB 1.004 69.867 68.868 -0.008 0.000 1.098 46 T HN 0.440 nan 8.240 nan 0.000 0.477 47 L N 2.717 123.890 121.223 -0.082 0.000 2.386 47 L HA 0.645 5.031 4.340 0.078 0.000 0.271 47 L C -0.467 176.278 176.870 -0.207 0.000 0.993 47 L CA -0.989 53.692 54.840 -0.265 0.000 0.819 47 L CB 1.900 43.561 42.059 -0.662 0.000 1.294 47 L HN 0.715 nan 8.230 nan 0.000 0.414 48 N N 3.974 122.598 118.700 -0.127 0.000 2.242 48 N HA 0.602 5.388 4.740 0.078 0.000 0.292 48 N C -1.467 173.901 175.510 -0.237 0.000 1.125 48 N CA -0.640 52.280 53.050 -0.216 0.000 0.783 48 N CB 3.048 41.272 38.487 -0.437 0.000 1.558 48 N HN 0.357 nan 8.380 nan 0.000 0.472 49 L N 1.849 122.872 121.223 -0.333 0.000 2.325 49 L HA 0.551 4.938 4.340 0.078 0.000 0.281 49 L C -0.963 175.720 176.870 -0.313 0.000 1.004 49 L CA -0.596 54.125 54.840 -0.198 0.000 0.823 49 L CB 0.588 42.537 42.059 -0.183 0.000 1.236 49 L HN 0.374 nan 8.230 nan 0.000 0.415 50 F N 1.365 121.295 119.950 -0.033 0.000 2.480 50 F HA 0.662 5.236 4.527 0.079 0.000 0.329 50 F C 0.811 176.601 175.800 -0.016 0.000 1.091 50 F CA -0.528 57.429 58.000 -0.071 0.000 0.972 50 F CB 1.811 40.719 39.000 -0.152 0.000 1.150 50 F HN 0.509 nan 8.300 nan 0.000 0.467 51 A N 2.060 125.005 122.820 0.209 0.000 2.280 51 A HA 0.270 4.637 4.320 0.078 0.000 0.268 51 A C 1.209 178.855 177.584 0.102 0.000 1.111 51 A CA -0.362 51.759 52.037 0.140 0.000 0.814 51 A CB 0.250 19.325 19.000 0.126 0.000 1.093 51 A HN 0.939 nan 8.150 nan 0.000 0.498 52 E N 0.520 120.761 120.200 0.069 0.000 2.118 52 E HA -0.211 4.185 4.350 0.078 0.000 0.195 52 E C 0.960 177.571 176.600 0.019 0.000 0.992 52 E CA 1.452 57.874 56.400 0.037 0.000 0.804 52 E CB -0.155 29.565 29.700 0.032 0.000 0.741 52 E HN 0.763 nan 8.360 nan 0.000 0.458 53 N N -0.125 118.594 118.700 0.032 0.000 2.370 53 N HA -0.009 4.778 4.740 0.078 0.000 0.198 53 N C 1.039 176.555 175.510 0.011 0.000 1.156 53 N CA 0.935 53.995 53.050 0.018 0.000 0.839 53 N CB 0.692 39.196 38.487 0.027 0.000 0.989 53 N HN 0.217 nan 8.380 nan 0.000 0.468 54 G N -0.949 107.857 108.800 0.010 0.000 2.176 54 G HA2 -0.251 3.756 3.960 0.078 0.000 0.253 54 G HA3 -0.251 3.756 3.960 0.078 0.000 0.253 54 G C 0.303 175.275 174.900 0.120 0.000 0.979 54 G CA 0.231 45.319 45.100 -0.020 0.000 0.641 54 G HN 0.840 nan 8.290 nan 0.000 0.530 55 A N -0.250 122.656 122.820 0.143 0.000 2.498 55 A HA 0.546 4.912 4.320 0.078 0.000 0.239 55 A C 0.033 177.763 177.584 0.243 0.000 1.068 55 A CA 0.048 52.197 52.037 0.186 0.000 0.766 55 A CB 0.118 19.200 19.000 0.137 0.000 1.003 55 A HN 0.685 nan 8.150 nan 0.000 0.497 56 Y N 2.808 123.158 120.300 0.082 0.000 2.585 56 Y HA 0.146 4.742 4.550 0.077 0.000 0.354 56 Y C 1.039 176.969 175.900 0.051 0.000 1.024 56 Y CA -0.432 57.653 58.100 -0.025 0.000 1.321 56 Y CB 0.628 39.077 38.460 -0.019 0.000 1.151 56 Y HN 0.596 nan 8.280 nan 0.000 0.525 57 L N 3.135 124.447 121.223 0.149 0.000 2.109 57 L HA -0.027 4.360 4.340 0.078 0.000 0.207 57 L C 0.015 177.034 176.870 0.249 0.000 1.086 57 L CA 1.118 56.107 54.840 0.248 0.000 0.760 57 L CB -0.346 41.867 42.059 0.258 0.000 0.910 57 L HN 0.489 nan 8.230 nan 0.000 0.437 58 L N -1.558 119.676 121.223 0.018 0.000 2.516 58 L HA 0.361 4.748 4.340 0.078 0.000 0.267 58 L C -1.344 175.512 176.870 -0.023 0.000 0.957 58 L CA -0.528 54.248 54.840 -0.107 0.000 0.860 58 L CB 1.365 43.140 42.059 -0.473 0.000 1.265 58 L HN 0.155 nan 8.230 nan 0.000 0.403 59 H N 5.214 124.241 119.070 -0.071 0.000 2.638 59 H HA 0.651 5.256 4.556 0.081 0.000 0.317 59 H C -1.337 173.839 175.328 -0.254 0.000 1.006 59 H CA -0.451 55.563 56.048 -0.057 0.000 1.222 59 H CB 0.913 30.723 29.762 0.079 0.000 1.419 59 H HN 0.591 nan 8.280 nan 0.000 0.489 60 I N 4.855 125.060 120.570 -0.609 0.000 2.328 60 I HA 0.471 4.687 4.170 0.078 0.000 0.287 60 I C -0.292 175.283 176.117 -0.904 0.000 1.012 60 I CA -0.699 60.130 61.300 -0.785 0.000 1.195 60 I CB 1.337 39.052 38.000 -0.474 0.000 1.350 60 I HN 0.696 nan 8.210 nan 0.000 0.464 61 A N 7.207 129.396 122.820 -1.051 0.000 2.291 61 A HA 0.730 5.097 4.320 0.078 0.000 0.311 61 A C -0.924 176.256 177.584 -0.673 0.000 1.224 61 A CA -0.339 51.252 52.037 -0.744 0.000 0.821 61 A CB 0.243 18.853 19.000 -0.650 0.000 1.172 61 A HN 0.518 nan 8.150 nan 0.000 0.494 62 F N 1.737 121.479 119.950 -0.346 0.000 2.411 62 F HA 0.490 5.063 4.527 0.076 0.000 0.355 62 F C 1.005 176.675 175.800 -0.216 0.000 1.117 62 F CA 0.019 57.861 58.000 -0.264 0.000 1.139 62 F CB 1.469 40.305 39.000 -0.274 0.000 1.120 62 F HN 0.495 nan 8.300 nan 0.000 0.493 63 R N 4.789 125.264 120.500 -0.041 0.000 2.352 63 R HA 0.329 4.716 4.340 0.078 0.000 0.304 63 R C 0.660 176.946 176.300 -0.024 0.000 1.104 63 R CA -0.392 55.677 56.100 -0.053 0.000 0.991 63 R CB 1.070 31.316 30.300 -0.091 0.000 1.140 63 R HN 0.777 nan 8.270 nan 0.000 0.540 64 L N 1.266 122.476 121.223 -0.022 0.000 1.971 64 L HA -0.299 4.087 4.340 0.078 0.000 0.215 64 L C 2.288 179.147 176.870 -0.017 0.000 1.072 64 L CA 1.608 56.437 54.840 -0.017 0.000 0.758 64 L CB -0.218 41.818 42.059 -0.040 0.000 0.889 64 L HN 0.562 nan 8.230 nan 0.000 0.433 65 Q N -0.167 119.618 119.800 -0.026 0.000 2.077 65 Q HA -0.202 4.185 4.340 0.078 0.000 0.206 65 Q C 2.079 178.066 176.000 -0.021 0.000 0.989 65 Q CA 2.296 58.085 55.803 -0.023 0.000 0.853 65 Q CB -0.368 28.354 28.738 -0.027 0.000 0.907 65 Q HN 0.504 nan 8.270 nan 0.000 0.418 66 A N -0.054 122.748 122.820 -0.029 0.000 2.168 66 A HA -0.068 4.299 4.320 0.078 0.000 0.215 66 A C 0.645 178.216 177.584 -0.022 0.000 1.152 66 A CA 0.783 52.802 52.037 -0.031 0.000 0.716 66 A CB -0.622 18.349 19.000 -0.047 0.000 0.794 66 A HN 0.710 nan 8.150 nan 0.000 0.465 67 N N -1.618 117.075 118.700 -0.012 0.000 2.738 67 N HA -0.159 4.627 4.740 0.078 0.000 0.249 67 N C -0.586 174.923 175.510 -0.000 0.000 1.047 67 N CA 0.389 53.443 53.050 0.006 0.000 0.707 67 N CB -0.995 37.498 38.487 0.010 0.000 0.937 67 N HN 0.464 nan 8.380 nan 0.000 0.545 68 V N 1.216 121.115 119.914 -0.026 0.000 3.147 68 V HA 0.674 4.841 4.120 0.078 0.000 0.306 68 V C -0.985 175.026 176.094 -0.140 0.000 1.209 68 V CA -0.768 61.496 62.300 -0.059 0.000 1.023 68 V CB 2.230 34.011 31.823 -0.070 0.000 1.059 68 V HN 0.178 nan 8.190 nan 0.000 0.435 69 I N 5.665 126.105 120.570 -0.217 0.000 2.436 69 I HA 0.488 4.705 4.170 0.078 0.000 0.289 69 I C -0.751 175.004 176.117 -0.603 0.000 1.010 69 I CA -0.643 60.344 61.300 -0.522 0.000 1.098 69 I CB 1.772 39.415 38.000 -0.596 0.000 1.266 69 I HN 0.352 nan 8.210 nan 0.000 0.434 70 I N 5.834 125.961 120.570 -0.738 0.000 2.428 70 I HA 0.401 4.617 4.170 0.078 0.000 0.296 70 I C -0.595 174.987 176.117 -0.892 0.000 0.985 70 I CA -0.425 60.522 61.300 -0.589 0.000 1.260 70 I CB 0.986 38.729 38.000 -0.429 0.000 1.389 70 I HN 0.336 nan 8.210 nan 0.000 0.484 71 F N 4.627 124.441 119.950 -0.226 0.000 2.507 71 F HA 0.510 5.080 4.527 0.073 0.000 0.328 71 F C 0.314 176.052 175.800 -0.104 0.000 1.136 71 F CA -0.457 57.372 58.000 -0.285 0.000 0.930 71 F CB 1.604 40.438 39.000 -0.277 0.000 1.166 71 F HN 0.453 nan 8.300 nan 0.000 0.436 72 N N 0.358 119.086 118.700 0.048 0.000 3.106 72 N HA 0.636 5.423 4.740 0.078 0.000 0.253 72 N C -1.645 174.103 175.510 0.398 0.000 1.506 72 N CA -0.572 52.648 53.050 0.283 0.000 0.876 72 N CB 2.301 40.896 38.487 0.180 0.000 1.452 72 N HN 0.434 nan 8.380 nan 0.000 0.542 73 S N -0.642 115.354 115.700 0.494 0.000 2.638 73 S HA 0.852 5.369 4.470 0.078 0.000 0.274 73 S C -1.477 173.284 174.600 0.268 0.000 1.157 73 S CA -0.825 57.628 58.200 0.420 0.000 0.826 73 S CB 2.445 65.880 63.200 0.392 0.000 1.139 73 S HN 0.747 nan 8.310 nan 0.000 0.474 74 R N 0.424 120.973 120.500 0.083 0.000 2.725 74 R HA 0.334 4.721 4.340 0.078 0.000 0.254 74 R C -1.832 174.442 176.300 -0.043 0.000 1.076 74 R CA -0.888 55.122 56.100 -0.151 0.000 0.940 74 R CB 0.543 30.369 30.300 -0.791 0.000 1.260 74 R HN 0.422 nan 8.270 nan 0.000 0.466 75 Q N 2.745 122.518 119.800 -0.045 0.000 2.417 75 Q HA 0.162 4.548 4.340 0.078 0.000 0.241 75 Q C -1.511 174.478 176.000 -0.018 0.000 1.008 75 Q CA -1.783 54.021 55.803 0.002 0.000 0.901 75 Q CB 0.915 29.651 28.738 -0.003 0.000 1.259 75 Q HN 0.502 nan 8.270 nan 0.000 0.489 76 P HA -0.194 nan 4.420 nan 0.000 0.217 76 P C -0.172 177.113 177.300 -0.025 0.000 1.151 76 P CA 1.641 64.752 63.100 0.017 0.000 0.849 76 P CB 0.410 32.117 31.700 0.012 0.000 0.787 77 D N -0.815 119.562 120.400 -0.038 0.000 2.696 77 D HA 0.281 4.968 4.640 0.078 0.000 0.269 77 D C 0.923 177.184 176.300 -0.065 0.000 1.319 77 D CA -0.034 53.937 54.000 -0.049 0.000 0.826 77 D CB 0.886 41.668 40.800 -0.029 0.000 1.086 77 D HN 0.142 nan 8.370 nan 0.000 0.481 78 G N 1.397 110.139 108.800 -0.097 0.000 2.644 78 G HA2 0.616 4.623 3.960 0.078 0.000 0.307 78 G HA3 0.616 4.623 3.960 0.078 0.000 0.307 78 G C -2.724 172.074 174.900 -0.170 0.000 1.250 78 G CA -1.161 43.880 45.100 -0.098 0.000 0.996 78 G HN -0.166 nan 8.290 nan 0.000 0.489 79 P HA 0.247 nan 4.420 nan 0.000 0.282 79 P C -0.823 176.394 177.300 -0.139 0.000 1.259 79 P CA -0.746 62.276 63.100 -0.129 0.000 0.826 79 P CB 1.321 33.007 31.700 -0.023 0.000 1.064 80 W N 0.789 122.051 121.300 -0.064 0.000 2.231 80 W HA 0.062 4.770 4.660 0.081 0.000 0.341 80 W C 1.087 177.594 176.519 -0.021 0.000 1.298 80 W CA -0.238 57.061 57.345 -0.077 0.000 1.266 80 W CB -0.102 29.293 29.460 -0.109 0.000 1.172 80 W HN 0.235 nan 8.180 nan 0.000 0.568 81 L N 2.025 123.425 121.223 0.294 0.000 2.928 81 L HA 0.314 4.701 4.340 0.078 0.000 0.162 81 L C 0.195 177.175 176.870 0.184 0.000 1.540 81 L CA -1.011 53.946 54.840 0.195 0.000 1.836 81 L CB -0.761 41.404 42.059 0.177 0.000 2.626 81 L HN -0.032 nan 8.230 nan 0.000 0.549 82 V N 0.934 120.939 119.914 0.153 0.000 2.405 82 V HA 0.051 4.218 4.120 0.078 0.000 0.264 82 V C 0.112 176.302 176.094 0.160 0.000 1.048 82 V CA -0.227 62.147 62.300 0.124 0.000 0.966 82 V CB 0.193 32.066 31.823 0.084 0.000 1.015 82 V HN 0.468 nan 8.190 nan 0.000 0.477 83 E N 3.988 124.262 120.200 0.123 0.000 2.392 83 E HA 0.187 4.584 4.350 0.078 0.000 0.264 83 E C -0.416 176.272 176.600 0.147 0.000 1.024 83 E CA -0.324 56.148 56.400 0.120 0.000 0.903 83 E CB 0.642 30.359 29.700 0.029 0.000 0.963 83 E HN 0.514 nan 8.360 nan 0.000 0.432 84 Q N 2.491 122.428 119.800 0.228 0.000 2.337 84 Q HA 0.425 4.812 4.340 0.078 0.000 0.266 84 Q C -0.455 175.691 176.000 0.243 0.000 1.023 84 Q CA -0.432 55.513 55.803 0.235 0.000 0.829 84 Q CB 1.936 30.869 28.738 0.325 0.000 1.306 84 Q HN 0.437 nan 8.270 nan 0.000 0.449 85 R N 0.378 120.977 120.500 0.165 0.000 2.795 85 R HA 0.785 5.172 4.340 0.078 0.000 0.275 85 R C -0.901 175.477 176.300 0.129 0.000 0.981 85 R CA -1.018 55.152 56.100 0.117 0.000 0.917 85 R CB 1.715 32.029 30.300 0.024 0.000 1.202 85 R HN 0.273 nan 8.270 nan 0.000 0.469 86 V N 1.299 121.281 119.914 0.112 0.000 2.569 86 V HA 0.240 4.406 4.120 0.078 0.000 0.301 86 V C -0.049 176.072 176.094 0.045 0.000 1.044 86 V CA -0.683 61.678 62.300 0.102 0.000 0.874 86 V CB 2.006 33.941 31.823 0.186 0.000 1.002 86 V HN 0.790 nan 8.190 nan 0.000 0.424 87 S N 2.550 118.272 115.700 0.037 0.000 2.645 87 S HA 0.388 4.905 4.470 0.078 0.000 0.266 87 S C -0.277 174.349 174.600 0.043 0.000 1.258 87 S CA -0.306 57.910 58.200 0.028 0.000 0.990 87 S CB 0.323 63.536 63.200 0.022 0.000 0.967 87 S HN 0.933 nan 8.310 nan 0.000 0.556 88 D N 0.166 120.594 120.400 0.046 0.000 3.241 88 D HA -0.109 4.577 4.640 0.078 0.000 0.248 88 D C 0.750 177.114 176.300 0.106 0.000 1.093 88 D CA 0.161 54.200 54.000 0.065 0.000 0.940 88 D CB -1.520 39.313 40.800 0.055 0.000 0.980 88 D HN 0.205 nan 8.370 nan 0.000 0.421 89 V N 0.960 120.954 119.914 0.133 0.000 2.220 89 V HA -0.324 3.843 4.120 0.078 0.000 0.246 89 V C 2.754 179.062 176.094 0.356 0.000 1.049 89 V CA 2.744 65.194 62.300 0.250 0.000 1.003 89 V CB -0.614 31.351 31.823 0.237 0.000 0.634 89 V HN 0.673 nan 8.190 nan 0.000 0.444 90 A N 0.406 123.376 122.820 0.250 0.000 1.958 90 A HA -0.303 4.064 4.320 0.078 0.000 0.221 90 A C 2.025 179.765 177.584 0.261 0.000 1.178 90 A CA 2.321 54.510 52.037 0.254 0.000 0.642 90 A CB -0.950 18.122 19.000 0.120 0.000 0.816 90 A HN 0.730 nan 8.150 nan 0.000 0.453 91 N N -0.379 118.424 118.700 0.172 0.000 2.205 91 N HA -0.177 4.610 4.740 0.078 0.000 0.186 91 N C 1.526 177.093 175.510 0.095 0.000 1.015 91 N CA 1.389 54.508 53.050 0.115 0.000 0.862 91 N CB -0.216 38.317 38.487 0.077 0.000 0.986 91 N HN 0.546 nan 8.380 nan 0.000 0.429 92 Q N 0.197 120.045 119.800 0.081 0.000 2.224 92 Q HA -0.018 4.369 4.340 0.078 0.000 0.203 92 Q C 1.169 177.046 176.000 -0.205 0.000 0.970 92 Q CA 0.976 56.723 55.803 -0.093 0.000 0.865 92 Q CB -0.333 28.284 28.738 -0.202 0.000 0.922 92 Q HN 0.475 nan 8.270 nan 0.000 0.445 93 F N 0.603 120.605 119.950 0.088 0.000 2.727 93 F HA 0.336 4.877 4.527 0.023 0.000 0.302 93 F C 1.036 176.865 175.800 0.048 0.000 1.097 93 F CA -0.482 57.560 58.000 0.069 0.000 1.330 93 F CB -0.153 38.889 39.000 0.071 0.000 1.084 93 F HN -0.183 nan 8.300 nan 0.000 0.578 94 A N 0.454 123.379 122.820 0.176 0.000 2.587 94 A HA 0.353 4.720 4.320 0.078 0.000 0.235 94 A C 1.624 179.262 177.584 0.089 0.000 1.044 94 A CA 1.019 53.126 52.037 0.116 0.000 0.754 94 A CB -0.701 18.347 19.000 0.080 0.000 0.968 94 A HN 0.974 nan 8.150 nan 0.000 0.509 95 G N 0.777 109.623 108.800 0.076 0.000 2.241 95 G HA2 -0.168 3.839 3.960 0.078 0.000 0.244 95 G HA3 -0.168 3.839 3.960 0.078 0.000 0.244 95 G C 0.015 174.951 174.900 0.061 0.000 0.998 95 G CA 0.262 45.397 45.100 0.059 0.000 0.621 95 G HN 0.932 nan 8.290 nan 0.000 0.519 96 I N 2.520 123.139 120.570 0.082 0.000 2.439 96 I HA 0.400 4.617 4.170 0.078 0.000 0.283 96 I C -0.679 175.483 176.117 0.076 0.000 1.023 96 I CA -0.946 60.400 61.300 0.077 0.000 1.100 96 I CB 1.150 39.203 38.000 0.089 0.000 1.238 96 I HN 0.410 nan 8.210 nan 0.000 0.445 97 D N 3.160 123.590 120.400 0.049 0.000 2.198 97 D HA 0.644 5.331 4.640 0.078 0.000 0.247 97 D C 0.966 177.279 176.300 0.021 0.000 1.010 97 D CA -0.178 53.842 54.000 0.033 0.000 0.880 97 D CB 2.090 42.905 40.800 0.026 0.000 1.209 97 D HN 0.735 nan 8.370 nan 0.000 0.451 98 G N 0.900 109.704 108.800 0.007 0.000 2.199 98 G HA2 -0.257 3.749 3.960 0.078 0.000 0.254 98 G HA3 -0.257 3.749 3.960 0.078 0.000 0.254 98 G C 0.097 174.995 174.900 -0.004 0.000 0.982 98 G CA 0.676 45.777 45.100 0.001 0.000 0.632 98 G HN 0.990 nan 8.290 nan 0.000 0.529 99 K N -1.934 118.464 120.400 -0.004 0.000 2.672 99 K HA 0.836 5.203 4.320 0.078 0.000 0.295 99 K C -0.758 175.833 176.600 -0.015 0.000 1.042 99 K CA -0.441 55.833 56.287 -0.021 0.000 0.869 99 K CB 0.924 33.427 32.500 0.004 0.000 1.541 99 K HN 1.750 nan 8.250 nan 0.000 0.396 100 A N 0.652 123.429 122.820 -0.072 0.000 2.544 100 A HA 0.664 5.031 4.320 0.078 0.000 0.291 100 A C -1.720 175.758 177.584 -0.177 0.000 1.055 100 A CA -0.820 51.197 52.037 -0.035 0.000 0.651 100 A CB 1.445 20.493 19.000 0.079 0.000 1.296 100 A HN 0.944 nan 8.150 nan 0.000 0.431 101 M N -0.222 119.294 119.600 -0.140 0.000 2.470 101 M HA 0.791 5.318 4.480 0.078 0.000 0.285 101 M C -1.912 174.291 176.300 -0.161 0.000 1.213 101 M CA -0.842 54.277 55.300 -0.303 0.000 0.901 101 M CB 2.058 34.375 32.600 -0.472 0.000 1.718 101 M HN 0.457 nan 8.290 nan 0.000 0.469 102 V N 1.694 121.536 119.914 -0.120 0.000 2.409 102 V HA 0.514 4.681 4.120 0.078 0.000 0.290 102 V C -0.401 175.743 176.094 0.082 0.000 1.017 102 V CA -0.287 62.059 62.300 0.077 0.000 0.841 102 V CB 1.701 33.670 31.823 0.244 0.000 1.003 102 V HN 1.012 nan 8.190 nan 0.000 0.426 103 T N 4.355 118.926 114.554 0.030 0.000 2.824 103 T HA 0.656 5.053 4.350 0.078 0.000 0.280 103 T C -0.339 174.379 174.700 0.029 0.000 0.995 103 T CA -0.423 61.652 62.100 -0.041 0.000 1.009 103 T CB 1.863 70.667 68.868 -0.106 0.000 0.955 103 T HN 0.340 nan 8.240 nan 0.000 0.452 104 V N 3.784 123.662 119.914 -0.060 0.000 2.487 104 V HA 0.493 4.660 4.120 0.078 0.000 0.298 104 V C -1.050 174.974 176.094 -0.116 0.000 1.028 104 V CA -0.875 61.433 62.300 0.013 0.000 0.860 104 V CB 1.133 32.972 31.823 0.027 0.000 0.991 104 V HN 0.791 nan 8.190 nan 0.000 0.427 105 F N 2.626 122.557 119.950 -0.032 0.000 2.411 105 F HA 0.406 4.977 4.527 0.074 0.000 0.352 105 F C 0.438 176.104 175.800 -0.223 0.000 1.123 105 F CA -0.611 57.280 58.000 -0.182 0.000 1.044 105 F CB 1.308 40.068 39.000 -0.401 0.000 1.135 105 F HN 0.430 nan 8.300 nan 0.000 0.461 106 D N 3.173 123.624 120.400 0.084 0.000 2.365 106 D HA 0.059 4.745 4.640 0.078 0.000 0.237 106 D C 0.550 176.853 176.300 0.005 0.000 1.190 106 D CA 0.064 54.135 54.000 0.118 0.000 0.867 106 D CB 0.274 41.199 40.800 0.208 0.000 1.050 106 D HN 0.488 nan 8.370 nan 0.000 0.491 107 H N 2.842 121.958 119.070 0.076 0.000 2.526 107 H HA 0.215 4.817 4.556 0.077 0.000 0.274 107 H C 1.674 176.987 175.328 -0.025 0.000 0.999 107 H CA 0.572 56.640 56.048 0.034 0.000 1.157 107 H CB 0.767 30.541 29.762 0.020 0.000 1.407 107 H HN 0.729 nan 8.280 nan 0.000 0.568 108 G N 1.768 110.578 108.800 0.017 0.000 3.206 108 G HA2 -0.372 3.634 3.960 0.078 0.000 0.217 108 G HA3 -0.372 3.634 3.960 0.078 0.000 0.217 108 G C 1.151 176.005 174.900 -0.075 0.000 1.350 108 G CA 0.568 45.655 45.100 -0.023 0.000 0.836 108 G HN 0.521 nan 8.290 nan 0.000 0.548 109 D N 0.992 121.363 120.400 -0.047 0.000 2.367 109 D HA 0.269 4.956 4.640 0.078 0.000 0.207 109 D C 0.908 177.149 176.300 -0.098 0.000 1.034 109 D CA 0.871 54.830 54.000 -0.068 0.000 0.861 109 D CB 0.322 41.097 40.800 -0.041 0.000 0.943 109 D HN 0.617 nan 8.370 nan 0.000 0.515 110 K N -1.066 119.284 120.400 -0.084 0.000 2.533 110 K HA 0.402 4.769 4.320 0.078 0.000 0.272 110 K C -1.575 174.995 176.600 -0.051 0.000 0.985 110 K CA -0.761 55.497 56.287 -0.048 0.000 0.876 110 K CB 2.003 34.533 32.500 0.051 0.000 1.452 110 K HN -0.130 nan 8.250 nan 0.000 0.439 111 Y N 1.286 121.705 120.300 0.197 0.000 2.328 111 Y HA 0.197 4.794 4.550 0.078 0.000 0.336 111 Y C -0.102 175.870 175.900 0.119 0.000 0.960 111 Y CA -0.689 57.497 58.100 0.143 0.000 1.134 111 Y CB 2.123 40.693 38.460 0.184 0.000 1.166 111 Y HN 0.401 nan 8.280 nan 0.000 0.464 112 Q N 3.733 123.676 119.800 0.238 0.000 2.322 112 Q HA 0.479 4.866 4.340 0.078 0.000 0.256 112 Q C -1.621 174.513 176.000 0.224 0.000 0.960 112 Q CA -0.567 55.358 55.803 0.203 0.000 0.934 112 Q CB 1.007 29.874 28.738 0.214 0.000 1.200 112 Q HN 0.542 nan 8.270 nan 0.000 0.435 113 V N 4.986 124.968 119.914 0.113 0.000 2.398 113 V HA 0.390 4.557 4.120 0.078 0.000 0.286 113 V C -0.431 175.734 176.094 0.119 0.000 1.026 113 V CA -0.655 61.718 62.300 0.123 0.000 0.868 113 V CB 1.634 33.505 31.823 0.080 0.000 0.982 113 V HN 0.592 nan 8.190 nan 0.000 0.443 114 V N 6.453 126.463 119.914 0.160 0.000 2.444 114 V HA 0.491 4.658 4.120 0.078 0.000 0.294 114 V C -0.198 175.936 176.094 0.066 0.000 1.022 114 V CA -0.446 61.925 62.300 0.118 0.000 0.850 114 V CB 1.829 33.765 31.823 0.187 0.000 0.992 114 V HN 0.684 nan 8.190 nan 0.000 0.426 115 I N 5.847 126.418 120.570 0.000 0.000 2.297 115 I HA 0.397 4.614 4.170 0.078 0.000 0.291 115 I C 0.720 176.776 176.117 -0.101 0.000 1.033 115 I CA 0.082 61.322 61.300 -0.100 0.000 1.253 115 I CB 0.646 38.464 38.000 -0.304 0.000 1.396 115 I HN 0.778 nan 8.210 nan 0.000 0.476 116 N N 4.904 123.567 118.700 -0.061 0.000 1.504 116 N HA -0.294 4.493 4.740 0.078 0.000 0.155 116 N C 0.693 176.204 175.510 0.002 0.000 0.736 116 N CA 1.921 54.958 53.050 -0.022 0.000 1.095 116 N CB -0.417 38.067 38.487 -0.006 0.000 1.315 116 N HN 0.662 nan 8.380 nan 0.000 0.467 117 E N 1.051 121.257 120.200 0.009 0.000 2.476 117 E HA 0.103 4.499 4.350 0.078 0.000 0.199 117 E C 0.172 176.781 176.600 0.016 0.000 1.021 117 E CA -0.023 56.390 56.400 0.023 0.000 0.907 117 E CB 0.506 30.220 29.700 0.023 0.000 0.974 117 E HN 0.242 nan 8.360 nan 0.000 0.489 118 K N 2.181 122.580 120.400 -0.002 0.000 2.267 118 K HA 0.138 4.505 4.320 0.078 0.000 0.282 118 K C -0.719 175.881 176.600 -0.000 0.000 1.078 118 K CA -0.090 56.192 56.287 -0.008 0.000 0.903 118 K CB 0.857 33.342 32.500 -0.025 0.000 1.111 118 K HN -0.215 nan 8.250 nan 0.000 0.475 119 T N 3.692 118.248 114.554 0.004 0.000 2.769 119 T HA 0.022 4.419 4.350 0.078 0.000 0.293 119 T C 1.335 176.030 174.700 -0.010 0.000 0.931 119 T CA -0.404 61.700 62.100 0.006 0.000 1.139 119 T CB 0.677 69.539 68.868 -0.010 0.000 0.881 119 T HN 0.541 nan 8.240 nan 0.000 0.532 120 V N 2.465 122.372 119.914 -0.012 0.000 3.307 120 V HA 0.542 4.709 4.120 0.078 0.000 0.253 120 V C 0.593 176.629 176.094 -0.096 0.000 1.149 120 V CA 0.304 62.591 62.300 -0.021 0.000 1.112 120 V CB -0.249 31.602 31.823 0.047 0.000 0.777 120 V HN 0.773 nan 8.190 nan 0.000 0.464 121 I N -0.145 120.326 120.570 -0.164 0.000 2.828 121 I HA 0.386 4.603 4.170 0.078 0.000 0.295 121 I C -1.810 174.226 176.117 -0.134 0.000 1.459 121 I CA -0.461 60.696 61.300 -0.238 0.000 1.015 121 I CB 2.321 39.943 38.000 -0.629 0.000 1.345 121 I HN -0.012 nan 8.210 nan 0.000 0.449 122 Q N 5.941 125.700 119.800 -0.069 0.000 2.506 122 Q HA 0.209 4.596 4.340 0.078 0.000 0.242 122 Q C -1.445 174.572 176.000 0.030 0.000 1.060 122 Q CA -0.391 55.419 55.803 0.012 0.000 0.826 122 Q CB 1.317 30.056 28.738 0.001 0.000 1.169 122 Q HN 0.538 nan 8.270 nan 0.000 0.521 123 Y N 2.159 122.420 120.300 -0.066 0.000 2.539 123 Y HA 0.068 4.665 4.550 0.079 0.000 0.352 123 Y C 0.016 175.936 175.900 0.033 0.000 1.004 123 Y CA 0.057 58.139 58.100 -0.030 0.000 1.278 123 Y CB 0.710 39.168 38.460 -0.003 0.000 1.136 123 Y HN 0.260 nan 8.280 nan 0.000 0.528 124 T N 7.564 121.890 114.554 -0.379 0.000 2.817 124 T HA 0.066 4.463 4.350 0.078 0.000 0.295 124 T C -0.031 174.356 174.700 -0.521 0.000 0.958 124 T CA -0.346 61.558 62.100 -0.326 0.000 1.157 124 T CB -0.030 68.694 68.868 -0.240 0.000 0.898 124 T HN 0.536 nan 8.240 nan 0.000 0.536 125 K N 3.346 123.599 120.400 -0.245 0.000 2.489 125 K HA -0.004 4.363 4.320 0.078 0.000 0.278 125 K C 1.262 177.814 176.600 -0.079 0.000 1.000 125 K CA 0.227 56.457 56.287 -0.093 0.000 1.012 125 K CB 0.538 32.998 32.500 -0.067 0.000 0.903 125 K HN 0.672 nan 8.250 nan 0.000 0.485 126 Q N 1.368 121.198 119.800 0.050 0.000 2.392 126 Q HA 0.182 4.569 4.340 0.078 0.000 0.219 126 Q C 0.076 176.134 176.000 0.098 0.000 0.895 126 Q CA 0.531 56.372 55.803 0.062 0.000 0.929 126 Q CB 0.553 29.370 28.738 0.131 0.000 1.077 126 Q HN 0.519 nan 8.270 nan 0.000 0.532 127 I N 0.190 120.851 120.570 0.150 0.000 2.569 127 I HA 0.257 4.474 4.170 0.078 0.000 0.290 127 I C -0.613 175.584 176.117 0.134 0.000 1.088 127 I CA -0.569 60.813 61.300 0.135 0.000 1.047 127 I CB 2.438 40.537 38.000 0.164 0.000 1.237 127 I HN -0.146 nan 8.210 nan 0.000 0.421 128 S N 2.602 118.354 115.700 0.086 0.000 2.722 128 S HA 0.958 5.475 4.470 0.078 0.000 0.292 128 S C 0.073 174.725 174.600 0.087 0.000 1.135 128 S CA -0.295 57.943 58.200 0.064 0.000 1.003 128 S CB 1.942 65.159 63.200 0.029 0.000 1.067 128 S HN 1.076 nan 8.310 nan 0.000 0.546 129 G N 0.289 109.137 108.800 0.080 0.000 2.340 129 G HA2 0.140 4.146 3.960 0.078 0.000 0.527 129 G HA3 0.140 4.146 3.960 0.078 0.000 0.527 129 G C -1.262 173.705 174.900 0.111 0.000 1.381 129 G CA -0.794 44.359 45.100 0.089 0.000 1.001 129 G HN 0.919 nan 8.290 nan 0.000 0.626 130 L N -0.870 120.411 121.223 0.096 0.000 2.395 130 L HA 0.812 5.199 4.340 0.078 0.000 0.269 130 L C 0.136 177.075 176.870 0.115 0.000 1.133 130 L CA -0.498 54.404 54.840 0.102 0.000 0.812 130 L CB 1.032 43.136 42.059 0.076 0.000 1.125 130 L HN 0.505 nan 8.230 nan 0.000 0.452 131 T N 2.088 116.716 114.554 0.124 0.000 2.737 131 T HA 0.071 4.468 4.350 0.078 0.000 0.296 131 T C 1.043 175.786 174.700 0.072 0.000 0.922 131 T CA 0.036 62.201 62.100 0.107 0.000 1.079 131 T CB 1.213 70.135 68.868 0.090 0.000 0.892 131 T HN 0.844 nan 8.240 nan 0.000 0.514 132 S N 2.777 118.523 115.700 0.076 0.000 2.492 132 S HA 0.176 4.692 4.470 0.078 0.000 0.218 132 S C 0.867 175.483 174.600 0.027 0.000 1.016 132 S CA 0.197 58.425 58.200 0.048 0.000 0.916 132 S CB 0.138 63.365 63.200 0.046 0.000 0.791 132 S HN 0.808 nan 8.310 nan 0.000 0.513 133 S N -0.222 115.520 115.700 0.070 0.000 2.638 133 S HA 0.786 5.303 4.470 0.078 0.000 0.274 133 S C -1.251 173.456 174.600 0.180 0.000 1.157 133 S CA -0.960 57.277 58.200 0.062 0.000 0.826 133 S CB 1.443 64.656 63.200 0.022 0.000 1.139 133 S HN 0.254 nan 8.310 nan 0.000 0.474 134 L N 1.195 122.514 121.223 0.162 0.000 2.376 134 L HA 0.898 5.285 4.340 0.078 0.000 0.258 134 L C -0.586 176.491 176.870 0.344 0.000 1.013 134 L CA -0.701 54.294 54.840 0.258 0.000 0.822 134 L CB 2.434 44.568 42.059 0.124 0.000 1.388 134 L HN 1.086 nan 8.230 nan 0.000 0.413 135 S N 0.070 116.015 115.700 0.409 0.000 2.570 135 S HA 0.646 5.163 4.470 0.078 0.000 0.270 135 S C -1.893 172.915 174.600 0.346 0.000 1.149 135 S CA -0.671 57.758 58.200 0.383 0.000 0.837 135 S CB 2.115 65.602 63.200 0.479 0.000 1.124 135 S HN 0.559 nan 8.310 nan 0.000 0.465 136 Y N 2.368 122.770 120.300 0.169 0.000 2.327 136 Y HA 0.692 5.290 4.550 0.080 0.000 0.325 136 Y C -1.405 174.560 175.900 0.109 0.000 0.999 136 Y CA -1.224 56.940 58.100 0.106 0.000 1.195 136 Y CB 1.256 39.803 38.460 0.145 0.000 1.132 136 Y HN 0.868 nan 8.280 nan 0.000 0.455 137 N N 4.395 123.026 118.700 -0.115 0.000 2.392 137 N HA 0.849 5.636 4.740 0.078 0.000 0.283 137 N C -1.386 173.941 175.510 -0.304 0.000 1.003 137 N CA 0.262 53.191 53.050 -0.202 0.000 0.892 137 N CB 1.662 40.169 38.487 0.033 0.000 1.193 137 N HN 0.977 nan 8.380 nan 0.000 0.487 138 A N 1.143 123.742 122.820 -0.370 0.000 2.456 138 A HA 0.532 4.899 4.320 0.078 0.000 0.294 138 A C -1.126 176.346 177.584 -0.186 0.000 1.057 138 A CA -0.682 51.203 52.037 -0.252 0.000 0.623 138 A CB 0.702 19.547 19.000 -0.259 0.000 1.338 138 A HN 0.454 nan 8.150 nan 0.000 0.464 139 T N -0.650 113.841 114.554 -0.105 0.000 2.918 139 T HA 0.484 4.881 4.350 0.078 0.000 0.286 139 T C 0.221 174.900 174.700 -0.034 0.000 1.026 139 T CA -0.232 61.830 62.100 -0.063 0.000 1.031 139 T CB 0.977 69.819 68.868 -0.043 0.000 1.046 139 T HN 0.487 nan 8.240 nan 0.000 0.479 140 E N 1.973 122.164 120.200 -0.015 0.000 2.533 140 E HA -0.040 4.357 4.350 0.078 0.000 0.201 140 E C 0.951 177.554 176.600 0.005 0.000 1.097 140 E CA 0.417 56.823 56.400 0.009 0.000 0.887 140 E CB 0.254 29.962 29.700 0.013 0.000 0.855 140 E HN 0.704 nan 8.360 nan 0.000 0.540 141 E N -0.279 119.917 120.200 -0.008 0.000 2.474 141 E HA -0.002 4.395 4.350 0.078 0.000 0.215 141 E C 1.409 177.998 176.600 -0.019 0.000 0.867 141 E CA 0.686 57.079 56.400 -0.011 0.000 1.135 141 E CB 0.194 29.886 29.700 -0.012 0.000 1.147 141 E HN 0.188 nan 8.360 nan 0.000 0.534 142 T N -1.760 112.777 114.554 -0.028 0.000 3.209 142 T HA 0.223 4.619 4.350 0.078 0.000 0.295 142 T C 0.497 175.161 174.700 -0.060 0.000 0.977 142 T CA -0.246 61.829 62.100 -0.041 0.000 0.922 142 T CB 0.312 69.154 68.868 -0.042 0.000 1.152 142 T HN -0.005 nan 8.240 nan 0.000 0.527 143 S N 1.345 117.017 115.700 -0.047 0.000 2.592 143 S HA 0.432 4.948 4.470 0.078 0.000 0.271 143 S C 1.386 175.918 174.600 -0.113 0.000 1.326 143 S CA -0.723 57.438 58.200 -0.066 0.000 1.024 143 S CB 0.170 63.398 63.200 0.046 0.000 0.921 143 S HN 0.543 nan 8.310 nan 0.000 0.527 144 I N 0.355 120.755 120.570 -0.282 0.000 3.728 144 I HA 0.362 4.578 4.170 0.078 0.000 0.307 144 I C -0.589 175.451 176.117 -0.129 0.000 1.276 144 I CA -0.056 61.046 61.300 -0.329 0.000 1.285 144 I CB -0.046 37.602 38.000 -0.586 0.000 1.038 144 I HN 0.232 nan 8.210 nan 0.000 0.445 145 F N 1.548 121.412 119.950 -0.142 0.000 2.585 145 F HA 0.533 5.098 4.527 0.064 0.000 0.350 145 F C 1.036 176.816 175.800 -0.033 0.000 1.074 145 F CA -2.210 55.703 58.000 -0.144 0.000 1.032 145 F CB 0.880 39.733 39.000 -0.246 0.000 1.330 145 F HN -0.062 nan 8.300 nan 0.000 0.495 146 S N -1.229 114.566 115.700 0.159 0.000 2.593 146 S HA 0.134 4.651 4.470 0.078 0.000 0.269 146 S C 1.193 175.917 174.600 0.206 0.000 1.334 146 S CA 0.101 58.368 58.200 0.112 0.000 1.015 146 S CB 0.743 63.965 63.200 0.037 0.000 0.912 146 S HN 0.781 nan 8.310 nan 0.000 0.541 147 T N -0.963 113.700 114.554 0.181 0.000 2.759 147 T HA -0.069 4.328 4.350 0.078 0.000 0.269 147 T C 0.623 175.508 174.700 0.308 0.000 1.042 147 T CA 0.973 63.209 62.100 0.227 0.000 1.140 147 T CB -0.550 68.393 68.868 0.126 0.000 0.864 147 T HN 0.443 nan 8.240 nan 0.000 0.455 148 V N 1.755 121.786 119.914 0.195 0.000 2.417 148 V HA 0.575 4.741 4.120 0.078 0.000 0.291 148 V C -0.423 175.719 176.094 0.079 0.000 1.024 148 V CA -0.918 61.487 62.300 0.175 0.000 0.861 148 V CB 1.822 33.711 31.823 0.109 0.000 0.985 148 V HN 0.269 nan 8.190 nan 0.000 0.436 149 V N 4.580 124.520 119.914 0.043 0.000 2.448 149 V HA 0.390 4.557 4.120 0.078 0.000 0.295 149 V C 0.045 176.186 176.094 0.079 0.000 1.025 149 V CA -0.631 61.619 62.300 -0.085 0.000 0.859 149 V CB 1.820 33.381 31.823 -0.437 0.000 0.988 149 V HN 0.957 nan 8.190 nan 0.000 0.431 150 E N 3.599 123.861 120.200 0.102 0.000 2.259 150 E HA 0.651 5.048 4.350 0.078 0.000 0.281 150 E C -0.442 176.283 176.600 0.207 0.000 1.027 150 E CA -0.480 56.001 56.400 0.135 0.000 0.838 150 E CB 1.360 31.096 29.700 0.060 0.000 1.066 150 E HN 0.825 nan 8.360 nan 0.000 0.401 151 A N 4.084 126.992 122.820 0.146 0.000 2.318 151 A HA 0.544 4.911 4.320 0.078 0.000 0.317 151 A C -1.136 176.490 177.584 0.071 0.000 1.159 151 A CA -0.667 51.361 52.037 -0.014 0.000 0.799 151 A CB 1.369 20.278 19.000 -0.153 0.000 1.194 151 A HN 0.419 nan 8.150 nan 0.000 0.479 152 V N 2.277 122.203 119.914 0.020 0.000 2.540 152 V HA 0.701 4.868 4.120 0.078 0.000 0.302 152 V C 0.242 176.237 176.094 -0.166 0.000 1.035 152 V CA -0.253 62.017 62.300 -0.050 0.000 0.873 152 V CB 1.962 33.773 31.823 -0.020 0.000 0.992 152 V HN 1.079 nan 8.190 nan 0.000 0.428 153 T N 1.055 115.478 114.554 -0.218 0.000 2.856 153 T HA 0.737 5.134 4.350 0.078 0.000 0.283 153 T C -1.212 173.279 174.700 -0.347 0.000 1.008 153 T CA -0.585 61.412 62.100 -0.172 0.000 0.997 153 T CB 1.337 70.190 68.868 -0.025 0.000 0.992 153 T HN 0.364 nan 8.240 nan 0.000 0.454 154 Y N 1.853 122.146 120.300 -0.012 0.000 2.388 154 Y HA 0.520 5.116 4.550 0.076 0.000 0.328 154 Y C 1.015 176.920 175.900 0.009 0.000 0.963 154 Y CA -0.790 57.310 58.100 -0.000 0.000 1.240 154 Y CB 1.543 39.997 38.460 -0.010 0.000 1.118 154 Y HN 1.011 nan 8.280 nan 0.000 0.484 155 T N -1.780 112.842 114.554 0.113 0.000 2.940 155 T HA 0.641 5.038 4.350 0.078 0.000 0.288 155 T C 0.901 175.652 174.700 0.084 0.000 1.045 155 T CA -0.486 61.667 62.100 0.089 0.000 1.018 155 T CB 1.666 70.570 68.868 0.061 0.000 1.151 155 T HN 1.079 nan 8.240 nan 0.000 0.529 156 G N 0.217 109.060 108.800 0.073 0.000 2.160 156 G HA2 -0.216 3.790 3.960 0.078 0.000 0.251 156 G HA3 -0.216 3.790 3.960 0.078 0.000 0.251 156 G C 0.629 175.570 174.900 0.068 0.000 1.008 156 G CA 0.428 45.566 45.100 0.063 0.000 0.724 156 G HN 0.816 nan 8.290 nan 0.000 0.514 157 L N -0.794 120.478 121.223 0.082 0.000 2.240 157 L HA 0.323 4.709 4.340 0.078 0.000 0.211 157 L C 2.185 179.099 176.870 0.073 0.000 1.106 157 L CA 0.999 55.889 54.840 0.083 0.000 0.793 157 L CB -0.637 41.483 42.059 0.102 0.000 0.927 157 L HN 0.530 nan 8.230 nan 0.000 0.446 158 A N 0.000 122.863 122.820 0.071 0.000 2.254 158 A HA 0.000 4.367 4.320 0.078 0.000 0.244 158 A CA 0.000 52.074 52.037 0.062 0.000 0.836 158 A CB 0.000 19.039 19.000 0.065 0.000 0.831 158 A HN 0.000 nan 8.150 nan 0.000 0.486