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 2zgm_1_A DATA FIRST_RESID 0 DATA SEQUENCE MQGVNIYNIS AGTSVDLAAP VTTGDIVTFF SSALNLNAGA GNPNNTTLNL DATA SEQUENCE FAENGAYLLH IAFRLQENVI 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 0.037 0.000 1.140 0 M CA 0.000 55.318 55.300 0.029 0.000 0.988 0 M CB 0.000 32.614 32.600 0.023 0.000 1.302 1 Q N 1.086 120.911 119.800 0.042 0.000 2.286 1 Q HA 0.693 5.031 4.340 -0.002 0.000 0.257 1 Q C -0.106 175.926 176.000 0.053 0.000 0.941 1 Q CA 0.426 56.263 55.803 0.057 0.000 0.912 1 Q CB 1.621 30.397 28.738 0.062 0.000 1.192 1 Q HN 0.759 nan 8.270 nan 0.000 0.410 2 G N 0.062 108.897 108.800 0.058 0.000 2.660 2 G HA2 0.603 4.562 3.960 -0.002 0.000 0.290 2 G HA3 0.603 4.562 3.960 -0.002 0.000 0.290 2 G C -1.619 173.287 174.900 0.009 0.000 1.432 2 G CA -0.616 44.503 45.100 0.033 0.000 0.807 2 G HN 0.404 nan 8.290 nan 0.000 0.485 3 V N 1.252 121.140 119.914 -0.043 0.000 2.495 3 V HA 0.560 4.679 4.120 -0.002 0.000 0.298 3 V C -0.688 175.312 176.094 -0.156 0.000 1.031 3 V CA -1.027 61.180 62.300 -0.155 0.000 0.871 3 V CB 1.729 33.466 31.823 -0.144 0.000 0.988 3 V HN 0.659 nan 8.190 nan 0.000 0.432 4 N N 4.044 122.633 118.700 -0.184 0.000 2.295 4 N HA 0.621 5.359 4.740 -0.002 0.000 0.293 4 N C -1.281 174.064 175.510 -0.274 0.000 1.040 4 N CA -0.396 52.527 53.050 -0.211 0.000 0.840 4 N CB 2.863 41.312 38.487 -0.062 0.000 1.468 4 N HN 0.513 nan 8.380 nan 0.000 0.478 5 I N 2.382 122.693 120.570 -0.432 0.000 2.404 5 I HA 0.396 4.565 4.170 -0.002 0.000 0.293 5 I C -1.049 174.760 176.117 -0.512 0.000 0.992 5 I CA -0.663 60.448 61.300 -0.315 0.000 1.149 5 I CB 0.857 38.730 38.000 -0.212 0.000 1.315 5 I HN 0.333 nan 8.210 nan 0.000 0.446 6 Y N 3.251 123.519 120.300 -0.054 0.000 2.477 6 Y HA 0.389 4.939 4.550 0.001 0.000 0.347 6 Y C -0.299 175.607 175.900 0.009 0.000 0.981 6 Y CA -0.930 57.159 58.100 -0.017 0.000 1.033 6 Y CB 1.558 40.013 38.460 -0.008 0.000 1.245 6 Y HN 0.445 nan 8.280 nan 0.000 0.455 7 N N 3.511 122.308 118.700 0.162 0.000 2.501 7 N HA 0.437 5.175 4.740 -0.002 0.000 0.245 7 N C -1.477 174.133 175.510 0.167 0.000 0.974 7 N CA -0.478 52.647 53.050 0.125 0.000 0.941 7 N CB 0.904 39.433 38.487 0.070 0.000 1.122 7 N HN 0.318 nan 8.380 nan 0.000 0.507 8 I N 1.915 122.604 120.570 0.198 0.000 2.307 8 I HA 0.233 4.402 4.170 -0.002 0.000 0.289 8 I C 0.515 176.817 176.117 0.308 0.000 1.021 8 I CA -0.492 60.959 61.300 0.251 0.000 1.224 8 I CB 0.611 38.803 38.000 0.320 0.000 1.376 8 I HN 0.307 nan 8.210 nan 0.000 0.470 9 S N 4.290 120.134 115.700 0.241 0.000 2.584 9 S HA 0.526 4.995 4.470 -0.002 0.000 0.273 9 S C 0.669 175.393 174.600 0.206 0.000 1.311 9 S CA -0.657 57.679 58.200 0.227 0.000 1.034 9 S CB 1.288 64.564 63.200 0.126 0.000 0.939 9 S HN 0.763 nan 8.310 nan 0.000 0.513 10 A N 1.741 124.643 122.820 0.137 0.000 2.580 10 A HA 0.438 4.757 4.320 -0.002 0.000 0.244 10 A C 1.474 178.942 177.584 -0.194 0.000 1.045 10 A CA 0.407 52.255 52.037 -0.315 0.000 0.761 10 A CB -1.167 17.694 19.000 -0.233 0.000 0.962 10 A HN 1.881 nan 8.150 nan 0.000 0.512 11 G N 1.789 110.437 108.800 -0.253 0.000 2.136 11 G HA2 -0.066 3.893 3.960 -0.002 0.000 0.242 11 G HA3 -0.066 3.893 3.960 -0.002 0.000 0.242 11 G C 0.411 175.300 174.900 -0.018 0.000 0.989 11 G CA 1.108 46.148 45.100 -0.100 0.000 0.682 11 G HN 2.397 nan 8.290 nan 0.000 0.522 12 T N -2.509 112.056 114.554 0.019 0.000 2.831 12 T HA 0.888 5.237 4.350 -0.002 0.000 0.287 12 T C -0.026 174.734 174.700 0.100 0.000 1.070 12 T CA 0.469 62.603 62.100 0.057 0.000 1.010 12 T CB 2.281 71.191 68.868 0.070 0.000 1.264 12 T HN 1.637 nan 8.240 nan 0.000 0.532 13 S N -0.696 115.053 115.700 0.081 0.000 2.661 13 S HA 0.868 5.337 4.470 -0.002 0.000 0.285 13 S C -0.701 173.944 174.600 0.076 0.000 1.138 13 S CA -0.416 57.841 58.200 0.095 0.000 0.855 13 S CB 1.273 64.487 63.200 0.023 0.000 1.136 13 S HN 1.895 nan 8.310 nan 0.000 0.484 14 V N -1.684 118.269 119.914 0.064 0.000 2.971 14 V HA 0.650 4.768 4.120 -0.002 0.000 0.309 14 V C -1.588 174.503 176.094 -0.006 0.000 1.130 14 V CA -0.915 61.415 62.300 0.050 0.000 0.964 14 V CB 1.856 33.734 31.823 0.093 0.000 1.029 14 V HN 0.910 nan 8.190 nan 0.000 0.427 15 D N 3.398 123.816 120.400 0.031 0.000 2.264 15 D HA 0.467 5.105 4.640 -0.002 0.000 0.250 15 D C -0.112 176.213 176.300 0.042 0.000 1.113 15 D CA -0.003 54.008 54.000 0.018 0.000 0.871 15 D CB 2.208 43.029 40.800 0.034 0.000 1.167 15 D HN 0.547 nan 8.370 nan 0.000 0.447 16 L N 1.617 122.825 121.223 -0.025 0.000 2.380 16 L HA 0.163 4.502 4.340 -0.002 0.000 0.273 16 L C 1.556 178.513 176.870 0.144 0.000 1.138 16 L CA -0.401 54.444 54.840 0.008 0.000 0.832 16 L CB 1.034 43.051 42.059 -0.070 0.000 1.124 16 L HN 0.468 nan 8.230 nan 0.000 0.454 17 A N 3.159 126.141 122.820 0.269 0.000 2.067 17 A HA 0.337 4.656 4.320 -0.002 0.000 0.217 17 A C 0.930 178.571 177.584 0.096 0.000 1.156 17 A CA 1.094 53.219 52.037 0.147 0.000 0.683 17 A CB -0.034 19.027 19.000 0.102 0.000 0.808 17 A HN 0.726 nan 8.150 nan 0.000 0.455 18 A N 0.628 123.513 122.820 0.109 0.000 2.446 18 A HA 0.614 4.933 4.320 -0.002 0.000 0.282 18 A C -2.982 174.636 177.584 0.058 0.000 1.102 18 A CA -1.494 50.584 52.037 0.068 0.000 0.737 18 A CB 0.882 19.917 19.000 0.058 0.000 1.212 18 A HN 0.119 nan 8.150 nan 0.000 0.434 19 P HA 0.176 nan 4.420 nan 0.000 0.268 19 P C -0.288 177.037 177.300 0.042 0.000 1.208 19 P CA 0.156 63.279 63.100 0.038 0.000 0.777 19 P CB 0.876 32.601 31.700 0.042 0.000 0.875 20 V N 2.197 122.136 119.914 0.042 0.000 2.394 20 V HA 0.381 4.500 4.120 -0.002 0.000 0.282 20 V C 0.908 177.052 176.094 0.084 0.000 1.031 20 V CA 0.224 62.557 62.300 0.055 0.000 0.881 20 V CB 1.061 32.908 31.823 0.039 0.000 0.982 20 V HN 0.769 nan 8.190 nan 0.000 0.451 21 T N 2.637 117.241 114.554 0.085 0.000 2.693 21 T HA 0.356 4.705 4.350 -0.002 0.000 0.278 21 T C 0.026 174.781 174.700 0.093 0.000 0.994 21 T CA -0.337 61.815 62.100 0.088 0.000 1.033 21 T CB 1.747 70.656 68.868 0.068 0.000 1.342 21 T HN 0.624 nan 8.240 nan 0.000 0.538 22 T N 1.468 116.070 114.554 0.078 0.000 2.866 22 T HA 0.407 4.755 4.350 -0.002 0.000 0.293 22 T C 1.333 176.094 174.700 0.101 0.000 1.005 22 T CA 1.323 63.473 62.100 0.083 0.000 1.162 22 T CB -0.072 68.835 68.868 0.064 0.000 0.968 22 T HN 1.209 nan 8.240 nan 0.000 0.530 23 G N 3.346 112.229 108.800 0.137 0.000 2.234 23 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.235 23 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.235 23 G C -0.084 174.903 174.900 0.144 0.000 0.997 23 G CA -0.232 44.961 45.100 0.154 0.000 0.623 23 G HN 0.657 nan 8.290 nan 0.000 0.514 24 D N 0.668 121.137 120.400 0.116 0.000 2.354 24 D HA 0.643 5.282 4.640 -0.002 0.000 0.247 24 D C 0.656 176.992 176.300 0.059 0.000 1.138 24 D CA 0.062 54.120 54.000 0.097 0.000 0.958 24 D CB 1.035 41.885 40.800 0.083 0.000 1.144 24 D HN 0.159 nan 8.370 nan 0.000 0.458 25 I N 0.459 121.050 120.570 0.036 0.000 2.689 25 I HA 0.425 4.594 4.170 -0.002 0.000 0.299 25 I C -0.401 175.683 176.117 -0.055 0.000 1.059 25 I CA -0.995 60.249 61.300 -0.093 0.000 1.055 25 I CB 1.472 39.376 38.000 -0.159 0.000 1.243 25 I HN 0.030 nan 8.210 nan 0.000 0.425 26 V N 4.306 124.111 119.914 -0.181 0.000 2.686 26 V HA 0.703 4.821 4.120 -0.002 0.000 0.306 26 V C -0.882 175.005 176.094 -0.344 0.000 1.065 26 V CA 0.122 62.268 62.300 -0.256 0.000 0.894 26 V CB 2.254 33.891 31.823 -0.309 0.000 1.004 26 V HN 0.926 nan 8.190 nan 0.000 0.424 27 T N 7.438 121.754 114.554 -0.398 0.000 2.841 27 T HA 0.609 4.958 4.350 -0.002 0.000 0.285 27 T C -1.006 173.310 174.700 -0.640 0.000 0.991 27 T CA -0.012 61.801 62.100 -0.477 0.000 0.966 27 T CB 0.966 69.551 68.868 -0.472 0.000 0.962 27 T HN 0.421 nan 8.240 nan 0.000 0.438 28 F N 2.843 122.550 119.950 -0.405 0.000 2.405 28 F HA 0.582 5.111 4.527 0.002 0.000 0.355 28 F C -0.207 175.279 175.800 -0.523 0.000 1.121 28 F CA -0.993 56.810 58.000 -0.328 0.000 1.112 28 F CB 0.690 39.548 39.000 -0.238 0.000 1.126 28 F HN 0.460 nan 8.300 nan 0.000 0.481 29 F N 1.712 121.613 119.950 -0.081 0.000 2.427 29 F HA 0.424 4.949 4.527 -0.003 0.000 0.346 29 F C 0.302 175.942 175.800 -0.267 0.000 1.120 29 F CA -0.667 57.240 58.000 -0.155 0.000 1.033 29 F CB 1.853 40.796 39.000 -0.096 0.000 1.126 29 F HN 0.307 nan 8.300 nan 0.000 0.462 30 S N 1.077 116.644 115.700 -0.222 0.000 2.454 30 S HA 0.311 4.780 4.470 -0.002 0.000 0.306 30 S C 0.574 175.115 174.600 -0.098 0.000 1.100 30 S CA -0.556 57.457 58.200 -0.312 0.000 1.087 30 S CB 0.984 63.728 63.200 -0.759 0.000 1.019 30 S HN 0.678 nan 8.310 nan 0.000 0.480 31 S N 3.176 118.849 115.700 -0.044 0.000 2.671 31 S HA 0.575 5.044 4.470 -0.002 0.000 0.220 31 S C 0.428 175.030 174.600 0.004 0.000 0.951 31 S CA -0.025 58.170 58.200 -0.008 0.000 0.932 31 S CB -0.265 62.933 63.200 -0.004 0.000 0.777 31 S HN 1.029 nan 8.310 nan 0.000 0.508 32 A N 0.801 123.626 122.820 0.009 0.000 2.593 32 A HA 0.782 5.101 4.320 -0.002 0.000 0.290 32 A C -1.492 176.116 177.584 0.040 0.000 1.126 32 A CA -0.709 51.343 52.037 0.024 0.000 0.695 32 A CB 1.422 20.443 19.000 0.035 0.000 1.290 32 A HN 0.508 nan 8.150 nan 0.000 0.414 33 L N 2.234 123.453 121.223 -0.007 0.000 2.666 33 L HA 0.385 4.724 4.340 -0.002 0.000 0.258 33 L C -1.761 175.033 176.870 -0.127 0.000 0.991 33 L CA -0.267 54.522 54.840 -0.084 0.000 0.916 33 L CB 1.260 43.252 42.059 -0.113 0.000 1.199 33 L HN 0.870 nan 8.230 nan 0.000 0.439 34 N N 5.113 123.721 118.700 -0.154 0.000 2.621 34 N HA 0.336 5.075 4.740 -0.002 0.000 0.237 34 N C 0.328 175.728 175.510 -0.184 0.000 0.997 34 N CA -0.387 52.584 53.050 -0.132 0.000 0.918 34 N CB 0.762 39.197 38.487 -0.087 0.000 1.122 34 N HN 0.691 nan 8.380 nan 0.000 0.510 35 L N 1.606 122.724 121.223 -0.175 0.000 2.627 35 L HA 0.247 4.586 4.340 -0.002 0.000 0.232 35 L C 0.448 177.259 176.870 -0.099 0.000 1.150 35 L CA 0.156 54.895 54.840 -0.167 0.000 0.917 35 L CB -0.094 41.879 42.059 -0.143 0.000 1.104 35 L HN 0.412 nan 8.230 nan 0.000 0.445 36 N N 0.203 118.852 118.700 -0.085 0.000 2.451 36 N HA 0.248 4.986 4.740 -0.002 0.000 0.271 36 N C 0.363 175.840 175.510 -0.056 0.000 1.410 36 N CA 0.010 53.026 53.050 -0.057 0.000 0.884 36 N CB 1.078 39.541 38.487 -0.041 0.000 1.332 36 N HN 0.127 nan 8.380 nan 0.000 0.498 37 A N -0.025 122.752 122.820 -0.072 0.000 2.256 37 A HA 0.648 4.967 4.320 -0.002 0.000 0.276 37 A C 1.193 178.747 177.584 -0.050 0.000 1.259 37 A CA 0.247 52.248 52.037 -0.061 0.000 0.813 37 A CB -0.449 18.505 19.000 -0.077 0.000 1.200 37 A HN 0.193 nan 8.150 nan 0.000 0.506 38 G N -1.727 107.048 108.800 -0.042 0.000 2.486 38 G HA2 0.519 4.477 3.960 -0.002 0.000 0.272 38 G HA3 0.519 4.477 3.960 -0.002 0.000 0.272 38 G C 0.393 175.270 174.900 -0.039 0.000 1.426 38 G CA 0.136 45.215 45.100 -0.035 0.000 1.058 38 G HN 1.462 nan 8.290 nan 0.000 0.531 39 A N -1.288 121.512 122.820 -0.032 0.000 2.322 39 A HA 0.677 4.996 4.320 -0.002 0.000 0.269 39 A C 0.907 178.470 177.584 -0.036 0.000 1.094 39 A CA 0.277 52.294 52.037 -0.033 0.000 0.807 39 A CB 0.314 19.298 19.000 -0.027 0.000 1.047 39 A HN 1.247 nan 8.150 nan 0.000 0.487 40 G N -0.403 108.374 108.800 -0.039 0.000 2.588 40 G HA2 0.386 4.345 3.960 -0.002 0.000 0.278 40 G HA3 0.386 4.345 3.960 -0.002 0.000 0.278 40 G C 0.147 175.026 174.900 -0.035 0.000 1.307 40 G CA -0.116 44.959 45.100 -0.041 0.000 1.016 40 G HN 1.050 nan 8.290 nan 0.000 0.503 41 N N -0.560 118.120 118.700 -0.033 0.000 2.644 41 N HA 0.263 5.002 4.740 -0.002 0.000 0.313 41 N C -1.595 173.900 175.510 -0.026 0.000 1.863 41 N CA -0.913 52.121 53.050 -0.026 0.000 0.918 41 N CB 1.540 40.015 38.487 -0.019 0.000 1.320 41 N HN 0.329 nan 8.380 nan 0.000 0.490 42 P HA 0.082 nan 4.420 nan 0.000 0.251 42 P C -0.620 176.647 177.300 -0.056 0.000 1.223 42 P CA 0.085 63.155 63.100 -0.049 0.000 0.796 42 P CB 0.227 31.889 31.700 -0.062 0.000 1.068 43 N N 0.707 119.376 118.700 -0.052 0.000 2.518 43 N HA 0.129 4.868 4.740 -0.002 0.000 0.283 43 N C 0.982 176.466 175.510 -0.043 0.000 1.119 43 N CA -0.518 52.500 53.050 -0.054 0.000 0.983 43 N CB 0.820 39.282 38.487 -0.041 0.000 1.139 43 N HN -0.039 nan 8.380 nan 0.000 0.465 44 N N 0.253 118.927 118.700 -0.043 0.000 2.368 44 N HA 0.028 4.767 4.740 -0.002 0.000 0.178 44 N C -0.398 175.076 175.510 -0.059 0.000 1.021 44 N CA 1.027 54.042 53.050 -0.059 0.000 0.875 44 N CB 0.514 38.951 38.487 -0.083 0.000 1.020 44 N HN 0.462 nan 8.380 nan 0.000 0.433 45 T N 0.134 114.676 114.554 -0.021 0.000 3.041 45 T HA 0.325 4.673 4.350 -0.002 0.000 0.321 45 T C -0.739 174.030 174.700 0.115 0.000 1.184 45 T CA -0.738 61.382 62.100 0.034 0.000 1.050 45 T CB 2.401 71.207 68.868 -0.103 0.000 1.159 45 T HN 0.124 nan 8.240 nan 0.000 0.469 46 T N 0.855 115.474 114.554 0.107 0.000 2.893 46 T HA 0.801 5.150 4.350 -0.002 0.000 0.293 46 T C -1.070 173.676 174.700 0.077 0.000 1.027 46 T CA -0.897 61.207 62.100 0.007 0.000 0.988 46 T CB 0.947 69.829 68.868 0.024 0.000 1.043 46 T HN 0.434 nan 8.240 nan 0.000 0.461 47 L N 3.115 124.283 121.223 -0.091 0.000 2.356 47 L HA 0.592 4.931 4.340 -0.002 0.000 0.277 47 L C -0.461 176.275 176.870 -0.224 0.000 0.996 47 L CA -0.980 53.701 54.840 -0.266 0.000 0.822 47 L CB 1.638 43.325 42.059 -0.620 0.000 1.256 47 L HN 0.697 nan 8.230 nan 0.000 0.413 48 N N 4.537 123.157 118.700 -0.133 0.000 2.238 48 N HA 0.540 5.279 4.740 -0.002 0.000 0.302 48 N C -1.333 174.026 175.510 -0.253 0.000 1.072 48 N CA -0.636 52.279 53.050 -0.225 0.000 0.792 48 N CB 3.117 41.354 38.487 -0.417 0.000 1.425 48 N HN 0.341 nan 8.380 nan 0.000 0.478 49 L N 2.593 123.608 121.223 -0.346 0.000 2.298 49 L HA 0.519 4.858 4.340 -0.002 0.000 0.284 49 L C -0.762 175.903 176.870 -0.341 0.000 1.013 49 L CA -0.416 54.294 54.840 -0.217 0.000 0.824 49 L CB 0.286 42.210 42.059 -0.226 0.000 1.221 49 L HN 0.402 nan 8.230 nan 0.000 0.418 50 F N 1.413 121.333 119.950 -0.049 0.000 2.492 50 F HA 0.662 5.187 4.527 -0.004 0.000 0.327 50 F C 0.762 176.542 175.800 -0.034 0.000 1.079 50 F CA -0.566 57.379 58.000 -0.091 0.000 0.967 50 F CB 1.908 40.808 39.000 -0.168 0.000 1.169 50 F HN 0.496 nan 8.300 nan 0.000 0.472 51 A N 1.426 124.364 122.820 0.196 0.000 2.271 51 A HA 0.277 4.596 4.320 -0.002 0.000 0.288 51 A C 1.321 178.959 177.584 0.090 0.000 1.094 51 A CA -0.372 51.740 52.037 0.125 0.000 0.828 51 A CB 0.504 19.570 19.000 0.111 0.000 1.091 51 A HN 0.961 nan 8.150 nan 0.000 0.493 52 E N 0.474 120.707 120.200 0.056 0.000 2.118 52 E HA -0.273 4.076 4.350 -0.002 0.000 0.195 52 E C 1.180 177.782 176.600 0.004 0.000 0.992 52 E CA 1.916 58.330 56.400 0.023 0.000 0.804 52 E CB -0.204 29.508 29.700 0.021 0.000 0.741 52 E HN 0.790 nan 8.360 nan 0.000 0.458 53 N N -0.506 118.205 118.700 0.019 0.000 2.571 53 N HA -0.002 4.737 4.740 -0.002 0.000 0.189 53 N C 1.156 176.662 175.510 -0.007 0.000 1.154 53 N CA 1.132 54.186 53.050 0.006 0.000 0.907 53 N CB 0.340 38.838 38.487 0.018 0.000 0.977 53 N HN 0.311 nan 8.380 nan 0.000 0.449 54 G N -1.839 106.956 108.800 -0.007 0.000 2.194 54 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.236 54 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.236 54 G C 0.235 175.183 174.900 0.081 0.000 0.987 54 G CA 0.030 45.102 45.100 -0.046 0.000 0.635 54 G HN 0.788 nan 8.290 nan 0.000 0.520 55 A N -0.207 122.684 122.820 0.118 0.000 2.498 55 A HA 0.561 4.879 4.320 -0.002 0.000 0.239 55 A C -0.033 177.679 177.584 0.213 0.000 1.068 55 A CA 0.104 52.237 52.037 0.160 0.000 0.766 55 A CB 0.122 19.195 19.000 0.122 0.000 1.003 55 A HN 0.706 nan 8.150 nan 0.000 0.497 56 Y N 2.946 123.287 120.300 0.068 0.000 2.627 56 Y HA 0.146 4.695 4.550 -0.001 0.000 0.347 56 Y C 1.031 176.940 175.900 0.016 0.000 1.099 56 Y CA -0.394 57.668 58.100 -0.062 0.000 1.408 56 Y CB 0.538 38.945 38.460 -0.088 0.000 1.247 56 Y HN 0.599 nan 8.280 nan 0.000 0.506 57 L N 2.643 123.941 121.223 0.125 0.000 2.083 57 L HA -0.092 4.247 4.340 -0.002 0.000 0.209 57 L C 0.131 177.146 176.870 0.242 0.000 1.083 57 L CA 1.256 56.234 54.840 0.231 0.000 0.752 57 L CB -0.484 41.726 42.059 0.251 0.000 0.899 57 L HN 0.487 nan 8.230 nan 0.000 0.433 58 L N -1.740 119.486 121.223 0.005 0.000 2.562 58 L HA 0.343 4.682 4.340 -0.002 0.000 0.266 58 L C -1.287 175.551 176.870 -0.053 0.000 0.949 58 L CA -0.524 54.239 54.840 -0.129 0.000 0.879 58 L CB 1.388 43.125 42.059 -0.537 0.000 1.278 58 L HN 0.156 nan 8.230 nan 0.000 0.404 59 H N 4.908 123.933 119.070 -0.075 0.000 2.587 59 H HA 0.751 5.306 4.556 -0.002 0.000 0.325 59 H C -1.453 173.737 175.328 -0.230 0.000 1.012 59 H CA -0.441 55.579 56.048 -0.047 0.000 1.213 59 H CB 1.066 30.902 29.762 0.124 0.000 1.431 59 H HN 0.518 nan 8.280 nan 0.000 0.492 60 I N 5.014 125.202 120.570 -0.636 0.000 2.354 60 I HA 0.489 4.658 4.170 -0.002 0.000 0.286 60 I C -0.324 175.209 176.117 -0.974 0.000 1.007 60 I CA -0.258 60.538 61.300 -0.839 0.000 1.167 60 I CB 1.353 39.008 38.000 -0.575 0.000 1.320 60 I HN 0.755 nan 8.210 nan 0.000 0.458 61 A N 6.582 128.753 122.820 -1.082 0.000 2.318 61 A HA 0.816 5.135 4.320 -0.002 0.000 0.317 61 A C -1.029 176.140 177.584 -0.691 0.000 1.159 61 A CA -0.381 51.206 52.037 -0.750 0.000 0.799 61 A CB 0.299 18.945 19.000 -0.591 0.000 1.194 61 A HN 0.423 nan 8.150 nan 0.000 0.479 62 F N 1.661 121.425 119.950 -0.310 0.000 2.410 62 F HA 0.528 5.053 4.527 -0.003 0.000 0.349 62 F C 0.939 176.623 175.800 -0.193 0.000 1.117 62 F CA -0.036 57.822 58.000 -0.238 0.000 1.104 62 F CB 1.654 40.512 39.000 -0.236 0.000 1.122 62 F HN 0.491 nan 8.300 nan 0.000 0.483 63 R N 4.637 125.133 120.500 -0.005 0.000 2.371 63 R HA 0.356 4.694 4.340 -0.002 0.000 0.312 63 R C 0.514 176.807 176.300 -0.011 0.000 0.980 63 R CA -0.451 55.630 56.100 -0.032 0.000 0.867 63 R CB 1.334 31.591 30.300 -0.071 0.000 1.163 63 R HN 0.780 nan 8.270 nan 0.000 0.492 64 L N 2.045 123.257 121.223 -0.019 0.000 2.093 64 L HA -0.242 4.097 4.340 -0.002 0.000 0.208 64 L C 2.637 179.496 176.870 -0.018 0.000 1.085 64 L CA 1.226 56.054 54.840 -0.020 0.000 0.755 64 L CB -0.240 41.793 42.059 -0.044 0.000 0.904 64 L HN 0.625 nan 8.230 nan 0.000 0.435 65 Q N 0.501 120.286 119.800 -0.025 0.000 2.230 65 Q HA -0.197 4.142 4.340 -0.002 0.000 0.202 65 Q C 1.287 177.276 176.000 -0.019 0.000 0.963 65 Q CA 1.490 57.280 55.803 -0.022 0.000 0.866 65 Q CB -0.290 28.433 28.738 -0.025 0.000 0.931 65 Q HN 0.576 nan 8.270 nan 0.000 0.452 66 E N 0.635 120.821 120.200 -0.023 0.000 2.474 66 E HA 0.011 4.360 4.350 -0.002 0.000 0.194 66 E C -0.209 176.384 176.600 -0.012 0.000 1.041 66 E CA -0.033 56.354 56.400 -0.023 0.000 0.874 66 E CB 0.066 29.744 29.700 -0.037 0.000 0.914 66 E HN 0.297 nan 8.360 nan 0.000 0.498 67 N N 1.011 119.708 118.700 -0.004 0.000 2.714 67 N HA -0.171 4.567 4.740 -0.002 0.000 0.253 67 N C -1.498 174.022 175.510 0.017 0.000 1.024 67 N CA 0.567 53.626 53.050 0.015 0.000 0.726 67 N CB -1.060 37.437 38.487 0.017 0.000 0.908 67 N HN 0.130 nan 8.380 nan 0.000 0.542 68 V N 0.671 120.585 119.914 0.000 0.000 3.178 68 V HA 0.659 4.778 4.120 -0.002 0.000 0.302 68 V C -0.804 175.237 176.094 -0.089 0.000 1.262 68 V CA -0.954 61.332 62.300 -0.023 0.000 1.030 68 V CB 2.118 33.919 31.823 -0.038 0.000 1.074 68 V HN 0.152 nan 8.190 nan 0.000 0.438 69 I N 5.449 125.927 120.570 -0.153 0.000 2.389 69 I HA 0.492 4.661 4.170 -0.002 0.000 0.288 69 I C -0.965 174.824 176.117 -0.547 0.000 0.999 69 I CA -0.501 60.522 61.300 -0.462 0.000 1.129 69 I CB 1.706 39.412 38.000 -0.490 0.000 1.288 69 I HN 0.405 nan 8.210 nan 0.000 0.444 70 I N 6.469 126.620 120.570 -0.699 0.000 2.460 70 I HA 0.423 4.592 4.170 -0.002 0.000 0.298 70 I C -0.677 174.958 176.117 -0.803 0.000 0.989 70 I CA -0.116 60.876 61.300 -0.514 0.000 1.173 70 I CB 1.118 38.918 38.000 -0.333 0.000 1.338 70 I HN 0.210 nan 8.210 nan 0.000 0.456 71 F N 4.660 124.508 119.950 -0.169 0.000 2.529 71 F HA 0.616 5.142 4.527 -0.003 0.000 0.320 71 F C 0.194 175.990 175.800 -0.006 0.000 1.118 71 F CA -0.601 57.277 58.000 -0.205 0.000 0.915 71 F CB 1.496 40.372 39.000 -0.207 0.000 1.161 71 F HN 0.383 nan 8.300 nan 0.000 0.445 72 N N 0.082 118.872 118.700 0.150 0.000 3.106 72 N HA 0.631 5.369 4.740 -0.002 0.000 0.253 72 N C -1.648 174.112 175.510 0.417 0.000 1.506 72 N CA -0.549 52.708 53.050 0.345 0.000 0.876 72 N CB 2.340 40.968 38.487 0.234 0.000 1.452 72 N HN 0.468 nan 8.380 nan 0.000 0.542 73 S N -0.247 115.749 115.700 0.494 0.000 2.661 73 S HA 0.739 5.208 4.470 -0.002 0.000 0.285 73 S C -1.308 173.442 174.600 0.251 0.000 1.138 73 S CA -0.678 57.760 58.200 0.397 0.000 0.855 73 S CB 2.533 65.964 63.200 0.385 0.000 1.136 73 S HN 0.571 nan 8.310 nan 0.000 0.484 74 R N 1.043 121.583 120.500 0.067 0.000 2.579 74 R HA 0.213 4.552 4.340 -0.002 0.000 0.260 74 R C -1.578 174.697 176.300 -0.041 0.000 1.103 74 R CA -0.519 55.471 56.100 -0.184 0.000 0.942 74 R CB 0.923 30.658 30.300 -0.941 0.000 1.251 74 R HN 0.600 nan 8.270 nan 0.000 0.450 75 Q N 3.862 123.635 119.800 -0.046 0.000 2.382 75 Q HA 0.171 4.510 4.340 -0.002 0.000 0.229 75 Q C -1.580 174.414 176.000 -0.011 0.000 1.006 75 Q CA -1.561 54.243 55.803 0.002 0.000 0.916 75 Q CB 0.859 29.596 28.738 -0.001 0.000 1.235 75 Q HN 0.475 nan 8.270 nan 0.000 0.512 76 P HA -0.192 nan 4.420 nan 0.000 0.216 76 P C -0.043 177.244 177.300 -0.023 0.000 1.154 76 P CA 1.672 64.776 63.100 0.007 0.000 0.865 76 P CB 0.402 32.104 31.700 0.004 0.000 0.789 77 D N -1.131 119.249 120.400 -0.033 0.000 2.673 77 D HA 0.260 4.899 4.640 -0.002 0.000 0.278 77 D C 0.802 177.070 176.300 -0.054 0.000 1.393 77 D CA -0.028 53.947 54.000 -0.043 0.000 0.805 77 D CB 0.961 41.745 40.800 -0.026 0.000 1.110 77 D HN 0.105 nan 8.370 nan 0.000 0.476 78 G N 1.362 110.116 108.800 -0.076 0.000 2.597 78 G HA2 0.586 4.545 3.960 -0.002 0.000 0.317 78 G HA3 0.586 4.545 3.960 -0.002 0.000 0.317 78 G C -2.631 172.193 174.900 -0.128 0.000 1.230 78 G CA -1.111 43.945 45.100 -0.073 0.000 0.996 78 G HN -0.168 nan 8.290 nan 0.000 0.490 79 P HA 0.149 nan 4.420 nan 0.000 0.276 79 P C -0.717 176.534 177.300 -0.082 0.000 1.252 79 P CA -0.584 62.474 63.100 -0.071 0.000 0.802 79 P CB 1.109 32.816 31.700 0.010 0.000 1.035 80 W N 0.655 121.926 121.300 -0.049 0.000 2.193 80 W HA 0.088 4.746 4.660 -0.003 0.000 0.338 80 W C 1.014 177.522 176.519 -0.018 0.000 1.310 80 W CA -0.273 57.030 57.345 -0.069 0.000 1.243 80 W CB 0.003 29.401 29.460 -0.104 0.000 1.165 80 W HN 0.216 nan 8.180 nan 0.000 0.566 81 L N 2.014 123.422 121.223 0.308 0.000 2.946 81 L HA 0.323 4.662 4.340 -0.002 0.000 0.189 81 L C 0.172 177.154 176.870 0.188 0.000 1.249 81 L CA -1.161 53.801 54.840 0.203 0.000 1.098 81 L CB -0.757 41.412 42.059 0.184 0.000 2.064 81 L HN -0.046 nan 8.230 nan 0.000 0.522 82 V N 0.871 120.872 119.914 0.146 0.000 2.421 82 V HA 0.009 4.128 4.120 -0.002 0.000 0.271 82 V C 0.271 176.451 176.094 0.144 0.000 1.031 82 V CA -0.031 62.337 62.300 0.112 0.000 1.032 82 V CB -0.075 31.789 31.823 0.069 0.000 1.009 82 V HN 0.500 nan 8.190 nan 0.000 0.477 83 E N 4.034 124.300 120.200 0.110 0.000 2.360 83 E HA 0.174 4.522 4.350 -0.002 0.000 0.269 83 E C -0.336 176.341 176.600 0.129 0.000 1.022 83 E CA -0.298 56.167 56.400 0.108 0.000 0.887 83 E CB 0.619 30.332 29.700 0.023 0.000 0.990 83 E HN 0.538 nan 8.360 nan 0.000 0.426 84 Q N 2.648 122.574 119.800 0.210 0.000 2.333 84 Q HA 0.429 4.768 4.340 -0.002 0.000 0.267 84 Q C -0.543 175.603 176.000 0.243 0.000 1.012 84 Q CA -0.339 55.600 55.803 0.227 0.000 0.824 84 Q CB 2.038 30.975 28.738 0.332 0.000 1.290 84 Q HN 0.420 nan 8.270 nan 0.000 0.449 85 R N 0.430 121.029 120.500 0.166 0.000 2.807 85 R HA 0.780 5.119 4.340 -0.002 0.000 0.276 85 R C -0.949 175.437 176.300 0.145 0.000 0.979 85 R CA -0.907 55.270 56.100 0.128 0.000 0.928 85 R CB 2.062 32.386 30.300 0.041 0.000 1.191 85 R HN 0.257 nan 8.270 nan 0.000 0.471 86 V N 1.592 121.592 119.914 0.143 0.000 2.524 86 V HA 0.226 4.345 4.120 -0.002 0.000 0.297 86 V C -0.188 175.950 176.094 0.074 0.000 1.035 86 V CA -0.753 61.625 62.300 0.129 0.000 0.867 86 V CB 1.845 33.796 31.823 0.213 0.000 1.004 86 V HN 0.787 nan 8.190 nan 0.000 0.426 87 S N 2.832 118.564 115.700 0.055 0.000 2.593 87 S HA 0.341 4.810 4.470 -0.002 0.000 0.269 87 S C 0.088 174.722 174.600 0.055 0.000 1.334 87 S CA 0.049 58.275 58.200 0.043 0.000 1.015 87 S CB 0.282 63.501 63.200 0.032 0.000 0.912 87 S HN 1.011 nan 8.310 nan 0.000 0.541 88 D N 0.376 120.810 120.400 0.056 0.000 4.161 88 D HA -0.122 4.517 4.640 -0.002 0.000 0.246 88 D C 0.600 176.967 176.300 0.111 0.000 1.064 88 D CA 0.177 54.220 54.000 0.071 0.000 1.187 88 D CB -0.960 39.876 40.800 0.061 0.000 0.871 88 D HN 0.199 nan 8.370 nan 0.000 0.413 89 V N 3.006 123.004 119.914 0.140 0.000 2.295 89 V HA -0.241 3.878 4.120 -0.002 0.000 0.246 89 V C 2.741 179.034 176.094 0.332 0.000 1.049 89 V CA 2.544 64.996 62.300 0.253 0.000 1.024 89 V CB -0.784 31.181 31.823 0.237 0.000 0.648 89 V HN 0.694 nan 8.190 nan 0.000 0.447 90 A N 0.209 123.158 122.820 0.215 0.000 1.908 90 A HA -0.336 3.983 4.320 -0.002 0.000 0.218 90 A C 2.202 179.916 177.584 0.217 0.000 1.181 90 A CA 2.356 54.519 52.037 0.209 0.000 0.627 90 A CB -1.040 18.022 19.000 0.103 0.000 0.818 90 A HN 0.670 nan 8.150 nan 0.000 0.445 91 N N -0.939 117.849 118.700 0.145 0.000 2.205 91 N HA -0.209 4.530 4.740 -0.002 0.000 0.186 91 N C 1.559 177.122 175.510 0.088 0.000 1.015 91 N CA 1.268 54.380 53.050 0.103 0.000 0.862 91 N CB -0.097 38.433 38.487 0.071 0.000 0.986 91 N HN 0.463 nan 8.380 nan 0.000 0.429 92 Q N -0.330 119.517 119.800 0.077 0.000 2.224 92 Q HA -0.083 4.256 4.340 -0.002 0.000 0.203 92 Q C 1.152 177.044 176.000 -0.180 0.000 0.970 92 Q CA 1.031 56.795 55.803 -0.066 0.000 0.865 92 Q CB -0.310 28.350 28.738 -0.130 0.000 0.922 92 Q HN 0.522 nan 8.270 nan 0.000 0.445 93 F N 0.585 120.585 119.950 0.085 0.000 2.749 93 F HA 0.300 4.825 4.527 -0.003 0.000 0.300 93 F C 1.123 176.956 175.800 0.055 0.000 1.103 93 F CA -0.324 57.719 58.000 0.072 0.000 1.342 93 F CB -0.073 38.962 39.000 0.058 0.000 1.098 93 F HN -0.180 nan 8.300 nan 0.000 0.586 94 A N 0.510 123.443 122.820 0.188 0.000 2.587 94 A HA 0.342 4.661 4.320 -0.002 0.000 0.235 94 A C 1.512 179.156 177.584 0.099 0.000 1.044 94 A CA 1.177 53.288 52.037 0.124 0.000 0.754 94 A CB -0.757 18.295 19.000 0.087 0.000 0.968 94 A HN 0.896 nan 8.150 nan 0.000 0.509 95 G N 1.111 109.963 108.800 0.087 0.000 2.391 95 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.204 95 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.204 95 G C 0.056 175.002 174.900 0.077 0.000 1.012 95 G CA 0.061 45.204 45.100 0.072 0.000 0.651 95 G HN 1.045 nan 8.290 nan 0.000 0.494 96 I N 1.690 122.321 120.570 0.102 0.000 2.569 96 I HA 0.503 4.672 4.170 -0.002 0.000 0.290 96 I C -1.471 174.708 176.117 0.103 0.000 1.088 96 I CA -0.782 60.577 61.300 0.099 0.000 1.047 96 I CB 2.210 40.279 38.000 0.113 0.000 1.237 96 I HN 0.042 nan 8.210 nan 0.000 0.421 97 D N 2.823 123.264 120.400 0.068 0.000 2.423 97 D HA 0.620 5.258 4.640 -0.002 0.000 0.235 97 D C 0.770 177.090 176.300 0.033 0.000 1.011 97 D CA 0.157 54.185 54.000 0.046 0.000 0.963 97 D CB 1.886 42.706 40.800 0.032 0.000 1.349 97 D HN 0.792 nan 8.370 nan 0.000 0.508 98 G N 0.390 109.198 108.800 0.014 0.000 2.189 98 G HA2 -0.291 3.667 3.960 -0.002 0.000 0.267 98 G HA3 -0.291 3.667 3.960 -0.002 0.000 0.267 98 G C 0.045 174.955 174.900 0.017 0.000 0.975 98 G CA 1.218 46.324 45.100 0.010 0.000 0.644 98 G HN 0.756 nan 8.290 nan 0.000 0.537 99 K N -2.071 118.348 120.400 0.030 0.000 2.642 99 K HA 0.825 5.143 4.320 -0.002 0.000 0.290 99 K C -0.769 175.874 176.600 0.072 0.000 1.006 99 K CA -0.547 55.761 56.287 0.036 0.000 0.869 99 K CB 0.988 33.514 32.500 0.044 0.000 1.499 99 K HN 1.548 nan 8.250 nan 0.000 0.403 100 A N 1.183 124.029 122.820 0.043 0.000 2.602 100 A HA 0.818 5.136 4.320 -0.002 0.000 0.290 100 A C -1.760 175.813 177.584 -0.017 0.000 1.114 100 A CA -0.905 51.203 52.037 0.118 0.000 0.683 100 A CB 2.182 21.358 19.000 0.293 0.000 1.281 100 A HN 0.748 nan 8.150 nan 0.000 0.416 101 M N 1.512 121.115 119.600 0.005 0.000 2.271 101 M HA 0.538 5.017 4.480 -0.002 0.000 0.285 101 M C -2.147 174.088 176.300 -0.110 0.000 1.059 101 M CA -0.466 54.731 55.300 -0.171 0.000 0.940 101 M CB 1.883 34.402 32.600 -0.135 0.000 1.636 101 M HN 0.476 nan 8.290 nan 0.000 0.460 102 V N 3.700 123.538 119.914 -0.127 0.000 2.378 102 V HA 0.536 4.655 4.120 -0.002 0.000 0.288 102 V C -0.255 175.850 176.094 0.018 0.000 1.016 102 V CA -0.443 61.887 62.300 0.051 0.000 0.840 102 V CB 1.741 33.695 31.823 0.219 0.000 0.994 102 V HN 0.871 nan 8.190 nan 0.000 0.431 103 T N 4.295 118.843 114.554 -0.010 0.000 2.855 103 T HA 0.671 5.020 4.350 -0.002 0.000 0.281 103 T C -0.462 174.226 174.700 -0.022 0.000 1.007 103 T CA -0.444 61.594 62.100 -0.104 0.000 1.009 103 T CB 1.911 70.663 68.868 -0.193 0.000 0.983 103 T HN 0.342 nan 8.240 nan 0.000 0.455 104 V N 3.774 123.621 119.914 -0.112 0.000 2.443 104 V HA 0.473 4.592 4.120 -0.002 0.000 0.293 104 V C -1.116 174.912 176.094 -0.111 0.000 1.021 104 V CA -0.895 61.400 62.300 -0.010 0.000 0.848 104 V CB 0.972 32.795 31.823 0.001 0.000 0.998 104 V HN 0.781 nan 8.190 nan 0.000 0.424 105 F N 2.566 122.482 119.950 -0.056 0.000 2.410 105 F HA 0.421 4.948 4.527 -0.001 0.000 0.349 105 F C 0.527 176.186 175.800 -0.236 0.000 1.117 105 F CA -0.668 57.199 58.000 -0.222 0.000 1.104 105 F CB 1.102 39.796 39.000 -0.510 0.000 1.122 105 F HN 0.422 nan 8.300 nan 0.000 0.483 106 D N 2.898 123.341 120.400 0.072 0.000 2.365 106 D HA 0.066 4.705 4.640 -0.002 0.000 0.237 106 D C 0.249 176.548 176.300 -0.002 0.000 1.190 106 D CA 0.014 54.092 54.000 0.131 0.000 0.867 106 D CB 0.252 41.177 40.800 0.210 0.000 1.050 106 D HN 0.457 nan 8.370 nan 0.000 0.491 107 H N 2.952 122.066 119.070 0.073 0.000 2.507 107 H HA 0.259 4.814 4.556 -0.002 0.000 0.294 107 H C 1.636 176.946 175.328 -0.030 0.000 1.064 107 H CA 0.364 56.430 56.048 0.030 0.000 1.138 107 H CB 0.601 30.374 29.762 0.017 0.000 1.515 107 H HN 0.732 nan 8.280 nan 0.000 0.547 108 G N 1.821 110.640 108.800 0.031 0.000 4.039 108 G HA2 -0.438 3.520 3.960 -0.002 0.000 0.220 108 G HA3 -0.438 3.520 3.960 -0.002 0.000 0.220 108 G C 1.130 175.988 174.900 -0.070 0.000 1.391 108 G CA 0.829 45.922 45.100 -0.013 0.000 0.920 108 G HN 0.563 nan 8.290 nan 0.000 0.599 109 D N -0.014 120.354 120.400 -0.053 0.000 2.407 109 D HA 0.392 5.030 4.640 -0.002 0.000 0.208 109 D C 0.841 177.082 176.300 -0.098 0.000 1.083 109 D CA 0.512 54.468 54.000 -0.072 0.000 0.844 109 D CB 0.311 41.084 40.800 -0.044 0.000 0.967 109 D HN 0.565 nan 8.370 nan 0.000 0.506 110 K N -0.629 119.719 120.400 -0.087 0.000 2.512 110 K HA 0.364 4.683 4.320 -0.002 0.000 0.263 110 K C -1.658 174.908 176.600 -0.057 0.000 0.966 110 K CA -0.831 55.432 56.287 -0.041 0.000 0.851 110 K CB 2.063 34.591 32.500 0.047 0.000 1.395 110 K HN -0.039 nan 8.250 nan 0.000 0.440 111 Y N 1.208 121.629 120.300 0.202 0.000 2.328 111 Y HA 0.189 4.737 4.550 -0.003 0.000 0.336 111 Y C -0.044 175.930 175.900 0.123 0.000 0.960 111 Y CA -0.710 57.472 58.100 0.137 0.000 1.134 111 Y CB 2.124 40.668 38.460 0.139 0.000 1.166 111 Y HN 0.388 nan 8.280 nan 0.000 0.464 112 Q N 3.691 123.650 119.800 0.266 0.000 2.322 112 Q HA 0.442 4.780 4.340 -0.002 0.000 0.256 112 Q C -1.478 174.676 176.000 0.256 0.000 0.960 112 Q CA -0.560 55.378 55.803 0.225 0.000 0.934 112 Q CB 0.975 29.830 28.738 0.196 0.000 1.200 112 Q HN 0.531 nan 8.270 nan 0.000 0.435 113 V N 5.006 125.002 119.914 0.137 0.000 2.370 113 V HA 0.374 4.492 4.120 -0.002 0.000 0.279 113 V C -0.329 175.849 176.094 0.140 0.000 1.029 113 V CA -0.648 61.738 62.300 0.143 0.000 0.870 113 V CB 1.511 33.397 31.823 0.106 0.000 0.984 113 V HN 0.548 nan 8.190 nan 0.000 0.451 114 V N 5.904 125.924 119.914 0.176 0.000 2.487 114 V HA 0.490 4.609 4.120 -0.002 0.000 0.298 114 V C -0.314 175.827 176.094 0.079 0.000 1.028 114 V CA -0.585 61.796 62.300 0.136 0.000 0.860 114 V CB 1.980 33.931 31.823 0.214 0.000 0.991 114 V HN 0.591 nan 8.190 nan 0.000 0.427 115 I N 5.571 126.152 120.570 0.018 0.000 2.307 115 I HA 0.444 4.613 4.170 -0.002 0.000 0.289 115 I C 0.782 176.867 176.117 -0.054 0.000 1.021 115 I CA 0.188 61.444 61.300 -0.073 0.000 1.224 115 I CB 0.383 38.211 38.000 -0.286 0.000 1.376 115 I HN 0.783 nan 8.210 nan 0.000 0.470 116 N N 5.485 124.178 118.700 -0.012 0.000 1.742 116 N HA -0.302 4.436 4.740 -0.002 0.000 0.162 116 N C 0.833 176.365 175.510 0.037 0.000 0.678 116 N CA 2.063 55.128 53.050 0.025 0.000 1.210 116 N CB -0.421 38.092 38.487 0.044 0.000 1.358 116 N HN 0.689 nan 8.380 nan 0.000 0.440 117 E N 1.245 121.468 120.200 0.039 0.000 2.489 117 E HA 0.117 4.466 4.350 -0.002 0.000 0.204 117 E C 0.255 176.878 176.600 0.039 0.000 1.006 117 E CA -0.068 56.361 56.400 0.048 0.000 0.936 117 E CB 0.647 30.373 29.700 0.044 0.000 1.002 117 E HN 0.259 nan 8.360 nan 0.000 0.488 118 K N 1.922 122.336 120.400 0.022 0.000 2.248 118 K HA 0.166 4.485 4.320 -0.002 0.000 0.281 118 K C -0.715 175.897 176.600 0.021 0.000 1.054 118 K CA -0.142 56.154 56.287 0.014 0.000 0.903 118 K CB 1.074 33.572 32.500 -0.002 0.000 1.077 118 K HN -0.234 nan 8.250 nan 0.000 0.474 119 T N 3.633 118.200 114.554 0.022 0.000 2.752 119 T HA -0.013 4.336 4.350 -0.002 0.000 0.295 119 T C 0.998 175.702 174.700 0.008 0.000 0.923 119 T CA -0.310 61.806 62.100 0.026 0.000 1.112 119 T CB 1.216 70.086 68.868 0.004 0.000 0.884 119 T HN 0.536 nan 8.240 nan 0.000 0.525 120 V N 4.978 124.901 119.914 0.013 0.000 2.725 120 V HA 0.480 4.599 4.120 -0.002 0.000 0.247 120 V C 0.491 176.542 176.094 -0.071 0.000 1.058 120 V CA 0.936 63.242 62.300 0.010 0.000 1.080 120 V CB -0.192 31.689 31.823 0.097 0.000 0.713 120 V HN 0.822 nan 8.190 nan 0.000 0.465 121 I N -0.565 119.916 120.570 -0.148 0.000 2.800 121 I HA 0.345 4.513 4.170 -0.002 0.000 0.294 121 I C -1.702 174.333 176.117 -0.135 0.000 1.538 121 I CA -0.655 60.507 61.300 -0.230 0.000 1.010 121 I CB 1.926 39.568 38.000 -0.596 0.000 1.381 121 I HN -0.077 nan 8.210 nan 0.000 0.462 122 Q N 6.096 125.852 119.800 -0.072 0.000 2.563 122 Q HA 0.192 4.531 4.340 -0.002 0.000 0.232 122 Q C -1.366 174.642 176.000 0.014 0.000 1.106 122 Q CA -0.355 55.449 55.803 0.002 0.000 0.913 122 Q CB 0.898 29.630 28.738 -0.010 0.000 1.175 122 Q HN 0.530 nan 8.270 nan 0.000 0.540 123 Y N 1.935 122.182 120.300 -0.088 0.000 2.531 123 Y HA 0.055 4.604 4.550 -0.002 0.000 0.347 123 Y C 0.013 175.920 175.900 0.011 0.000 1.024 123 Y CA 0.110 58.176 58.100 -0.056 0.000 1.306 123 Y CB 0.706 39.140 38.460 -0.042 0.000 1.149 123 Y HN 0.226 nan 8.280 nan 0.000 0.527 124 T N 7.673 122.004 114.554 -0.371 0.000 2.834 124 T HA 0.096 4.444 4.350 -0.002 0.000 0.298 124 T C -0.039 174.390 174.700 -0.453 0.000 0.966 124 T CA -0.426 61.494 62.100 -0.300 0.000 1.141 124 T CB 0.054 68.780 68.868 -0.237 0.000 0.905 124 T HN 0.543 nan 8.240 nan 0.000 0.535 125 K N 3.080 123.383 120.400 -0.163 0.000 2.485 125 K HA 0.016 4.335 4.320 -0.002 0.000 0.277 125 K C 1.234 177.821 176.600 -0.021 0.000 0.990 125 K CA 0.204 56.489 56.287 -0.002 0.000 0.994 125 K CB 0.494 32.973 32.500 -0.035 0.000 0.906 125 K HN 0.663 nan 8.250 nan 0.000 0.488 126 Q N 1.337 121.210 119.800 0.121 0.000 2.317 126 Q HA 0.175 4.514 4.340 -0.002 0.000 0.220 126 Q C -0.101 175.972 176.000 0.121 0.000 0.873 126 Q CA 0.354 56.216 55.803 0.098 0.000 0.936 126 Q CB 0.783 29.619 28.738 0.163 0.000 1.105 126 Q HN 0.429 nan 8.270 nan 0.000 0.520 127 I N 0.034 120.702 120.570 0.163 0.000 2.656 127 I HA 0.316 4.484 4.170 -0.002 0.000 0.292 127 I C -0.441 175.753 176.117 0.128 0.000 1.144 127 I CA -0.381 61.002 61.300 0.139 0.000 1.038 127 I CB 2.157 40.259 38.000 0.170 0.000 1.244 127 I HN -0.167 nan 8.210 nan 0.000 0.420 128 S N 2.277 118.028 115.700 0.084 0.000 2.718 128 S HA 0.991 5.460 4.470 -0.002 0.000 0.300 128 S C 0.130 174.779 174.600 0.081 0.000 1.117 128 S CA -0.222 58.015 58.200 0.062 0.000 1.002 128 S CB 2.343 65.560 63.200 0.029 0.000 1.092 128 S HN 1.167 nan 8.310 nan 0.000 0.542 129 G N 0.241 109.087 108.800 0.076 0.000 2.351 129 G HA2 0.164 4.123 3.960 -0.002 0.000 0.353 129 G HA3 0.164 4.123 3.960 -0.002 0.000 0.353 129 G C -1.478 173.485 174.900 0.104 0.000 1.358 129 G CA -0.741 44.409 45.100 0.083 0.000 0.995 129 G HN 0.976 nan 8.290 nan 0.000 0.611 130 L N -1.364 119.913 121.223 0.090 0.000 2.350 130 L HA 0.848 5.187 4.340 -0.002 0.000 0.275 130 L C 0.157 177.089 176.870 0.103 0.000 1.099 130 L CA -0.723 54.173 54.840 0.094 0.000 0.808 130 L CB 1.366 43.466 42.059 0.069 0.000 1.149 130 L HN 0.468 nan 8.230 nan 0.000 0.442 131 T N 2.027 116.646 114.554 0.108 0.000 2.729 131 T HA 0.192 4.541 4.350 -0.002 0.000 0.296 131 T C 0.966 175.701 174.700 0.059 0.000 0.928 131 T CA -0.254 61.900 62.100 0.090 0.000 1.045 131 T CB 1.257 70.168 68.868 0.072 0.000 0.902 131 T HN 0.820 nan 8.240 nan 0.000 0.500 132 S N 2.023 117.761 115.700 0.063 0.000 2.506 132 S HA 0.242 4.710 4.470 -0.002 0.000 0.219 132 S C 0.689 175.302 174.600 0.022 0.000 1.031 132 S CA -0.329 57.894 58.200 0.038 0.000 0.911 132 S CB 0.501 63.724 63.200 0.038 0.000 0.812 132 S HN 0.601 nan 8.310 nan 0.000 0.497 133 S N 0.480 116.217 115.700 0.062 0.000 2.618 133 S HA 0.740 5.208 4.470 -0.002 0.000 0.277 133 S C -1.209 173.487 174.600 0.161 0.000 1.138 133 S CA -0.756 57.484 58.200 0.067 0.000 0.844 133 S CB 1.801 65.031 63.200 0.051 0.000 1.127 133 S HN 0.153 nan 8.310 nan 0.000 0.474 134 L N 1.554 122.862 121.223 0.141 0.000 2.376 134 L HA 0.865 5.204 4.340 -0.002 0.000 0.258 134 L C -0.561 176.489 176.870 0.299 0.000 1.013 134 L CA -0.654 54.317 54.840 0.218 0.000 0.822 134 L CB 2.335 44.467 42.059 0.122 0.000 1.388 134 L HN 0.859 nan 8.230 nan 0.000 0.413 135 S N 0.241 116.147 115.700 0.343 0.000 2.570 135 S HA 0.631 5.099 4.470 -0.002 0.000 0.270 135 S C -1.818 172.962 174.600 0.300 0.000 1.149 135 S CA -0.657 57.745 58.200 0.336 0.000 0.837 135 S CB 2.146 65.615 63.200 0.448 0.000 1.124 135 S HN 0.548 nan 8.310 nan 0.000 0.465 136 Y N 2.525 122.908 120.300 0.139 0.000 2.349 136 Y HA 0.660 5.209 4.550 -0.002 0.000 0.324 136 Y C -1.287 174.680 175.900 0.110 0.000 1.005 136 Y CA -1.157 56.996 58.100 0.088 0.000 1.240 136 Y CB 1.025 39.553 38.460 0.113 0.000 1.117 136 Y HN 0.882 nan 8.280 nan 0.000 0.463 137 N N 4.421 123.071 118.700 -0.083 0.000 2.408 137 N HA 0.838 5.576 4.740 -0.002 0.000 0.280 137 N C -1.445 173.912 175.510 -0.254 0.000 1.002 137 N CA 0.273 53.227 53.050 -0.161 0.000 0.907 137 N CB 1.539 40.057 38.487 0.052 0.000 1.161 137 N HN 0.936 nan 8.380 nan 0.000 0.488 138 A N 1.225 123.850 122.820 -0.324 0.000 2.522 138 A HA 0.538 4.857 4.320 -0.002 0.000 0.291 138 A C -0.933 176.546 177.584 -0.174 0.000 1.039 138 A CA -0.718 51.183 52.037 -0.227 0.000 0.643 138 A CB 0.142 18.991 19.000 -0.251 0.000 1.310 138 A HN 0.611 nan 8.150 nan 0.000 0.436 139 T N -2.008 112.488 114.554 -0.097 0.000 2.895 139 T HA 0.560 4.909 4.350 -0.002 0.000 0.283 139 T C 0.679 175.355 174.700 -0.040 0.000 1.014 139 T CA 0.230 62.294 62.100 -0.061 0.000 1.037 139 T CB 1.736 70.580 68.868 -0.039 0.000 1.006 139 T HN 0.804 nan 8.240 nan 0.000 0.468 140 E N 0.422 120.611 120.200 -0.018 0.000 2.331 140 E HA -0.184 4.165 4.350 -0.002 0.000 0.199 140 E C 1.418 178.019 176.600 0.001 0.000 1.008 140 E CA 1.008 57.413 56.400 0.008 0.000 0.843 140 E CB 0.135 29.844 29.700 0.015 0.000 0.761 140 E HN 0.670 nan 8.360 nan 0.000 0.507 141 E N -0.434 119.759 120.200 -0.012 0.000 2.076 141 E HA -0.101 4.247 4.350 -0.002 0.000 0.190 141 E C 1.965 178.551 176.600 -0.024 0.000 0.979 141 E CA 1.727 58.118 56.400 -0.015 0.000 0.807 141 E CB -0.082 29.608 29.700 -0.016 0.000 0.761 141 E HN 0.371 nan 8.360 nan 0.000 0.454 142 T N -2.251 112.283 114.554 -0.032 0.000 3.040 142 T HA 0.176 4.525 4.350 -0.002 0.000 0.266 142 T C 0.862 175.524 174.700 -0.063 0.000 1.005 142 T CA -0.264 61.809 62.100 -0.046 0.000 0.906 142 T CB 0.408 69.249 68.868 -0.044 0.000 1.082 142 T HN -0.087 nan 8.240 nan 0.000 0.531 143 S N 1.438 117.110 115.700 -0.048 0.000 2.572 143 S HA 0.316 4.785 4.470 -0.002 0.000 0.279 143 S C 1.374 175.905 174.600 -0.115 0.000 1.341 143 S CA -0.647 57.522 58.200 -0.052 0.000 1.043 143 S CB 0.040 63.277 63.200 0.062 0.000 0.887 143 S HN 0.528 nan 8.310 nan 0.000 0.516 144 I N 0.650 121.047 120.570 -0.289 0.000 3.728 144 I HA 0.362 4.531 4.170 -0.002 0.000 0.307 144 I C -0.444 175.488 176.117 -0.310 0.000 1.276 144 I CA -0.083 60.968 61.300 -0.415 0.000 1.285 144 I CB -0.028 37.540 38.000 -0.719 0.000 1.038 144 I HN 0.247 nan 8.210 nan 0.000 0.445 145 F N 1.620 121.504 119.950 -0.110 0.000 2.518 145 F HA 0.527 5.054 4.527 -0.000 0.000 0.338 145 F C 1.119 176.916 175.800 -0.005 0.000 1.065 145 F CA -2.020 55.915 58.000 -0.109 0.000 1.012 145 F CB 0.876 39.764 39.000 -0.187 0.000 1.297 145 F HN -0.070 nan 8.300 nan 0.000 0.489 146 S N -1.221 114.593 115.700 0.189 0.000 2.576 146 S HA 0.080 4.549 4.470 -0.002 0.000 0.272 146 S C 1.223 175.947 174.600 0.208 0.000 1.352 146 S CA 0.091 58.365 58.200 0.125 0.000 1.021 146 S CB 0.570 63.800 63.200 0.050 0.000 0.887 146 S HN 0.813 nan 8.310 nan 0.000 0.542 147 T N -1.410 113.249 114.554 0.175 0.000 2.849 147 T HA -0.033 4.316 4.350 -0.002 0.000 0.270 147 T C 0.496 175.365 174.700 0.282 0.000 1.066 147 T CA 0.823 63.051 62.100 0.214 0.000 1.130 147 T CB -0.536 68.404 68.868 0.120 0.000 0.864 147 T HN 0.466 nan 8.240 nan 0.000 0.481 148 V N 1.656 121.682 119.914 0.187 0.000 2.487 148 V HA 0.565 4.684 4.120 -0.002 0.000 0.298 148 V C -0.489 175.639 176.094 0.056 0.000 1.028 148 V CA -1.044 61.353 62.300 0.162 0.000 0.860 148 V CB 1.988 33.873 31.823 0.104 0.000 0.991 148 V HN 0.197 nan 8.190 nan 0.000 0.427 149 V N 4.003 123.919 119.914 0.002 0.000 2.435 149 V HA 0.400 4.518 4.120 -0.002 0.000 0.290 149 V C 0.103 176.224 176.094 0.045 0.000 1.030 149 V CA -0.592 61.634 62.300 -0.123 0.000 0.881 149 V CB 1.789 33.334 31.823 -0.463 0.000 0.983 149 V HN 0.949 nan 8.190 nan 0.000 0.445 150 E N 3.381 123.627 120.200 0.076 0.000 2.167 150 E HA 0.618 4.966 4.350 -0.002 0.000 0.284 150 E C -0.393 176.319 176.600 0.186 0.000 1.016 150 E CA -0.475 55.999 56.400 0.123 0.000 0.817 150 E CB 1.255 30.996 29.700 0.068 0.000 1.080 150 E HN 0.839 nan 8.360 nan 0.000 0.397 151 A N 4.053 126.953 122.820 0.135 0.000 2.304 151 A HA 0.535 4.854 4.320 -0.002 0.000 0.323 151 A C -0.982 176.638 177.584 0.060 0.000 1.195 151 A CA -0.639 51.378 52.037 -0.034 0.000 0.826 151 A CB 1.370 20.260 19.000 -0.184 0.000 1.184 151 A HN 0.437 nan 8.150 nan 0.000 0.496 152 V N 2.500 122.400 119.914 -0.022 0.000 2.487 152 V HA 0.633 4.751 4.120 -0.002 0.000 0.298 152 V C 0.208 176.157 176.094 -0.242 0.000 1.028 152 V CA -0.203 62.051 62.300 -0.077 0.000 0.860 152 V CB 1.947 33.772 31.823 0.004 0.000 0.991 152 V HN 1.089 nan 8.190 nan 0.000 0.427 153 T N 1.495 115.891 114.554 -0.263 0.000 2.856 153 T HA 0.735 5.083 4.350 -0.002 0.000 0.283 153 T C -1.143 173.317 174.700 -0.400 0.000 1.008 153 T CA -0.583 61.374 62.100 -0.239 0.000 0.997 153 T CB 1.284 70.111 68.868 -0.069 0.000 0.992 153 T HN 0.355 nan 8.240 nan 0.000 0.454 154 Y N 1.847 122.133 120.300 -0.025 0.000 2.345 154 Y HA 0.534 5.082 4.550 -0.004 0.000 0.331 154 Y C 0.994 176.894 175.900 0.001 0.000 0.959 154 Y CA -0.778 57.317 58.100 -0.008 0.000 1.204 154 Y CB 1.668 40.117 38.460 -0.019 0.000 1.135 154 Y HN 1.013 nan 8.280 nan 0.000 0.477 155 T N -1.712 112.911 114.554 0.115 0.000 2.926 155 T HA 0.648 4.996 4.350 -0.002 0.000 0.289 155 T C 0.826 175.576 174.700 0.083 0.000 1.054 155 T CA -0.535 61.617 62.100 0.087 0.000 1.015 155 T CB 1.686 70.588 68.868 0.058 0.000 1.167 155 T HN 1.069 nan 8.240 nan 0.000 0.526 156 G N 0.186 109.028 108.800 0.071 0.000 2.160 156 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.251 156 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.251 156 G C 0.655 175.595 174.900 0.067 0.000 1.008 156 G CA 0.445 45.582 45.100 0.062 0.000 0.724 156 G HN 0.804 nan 8.290 nan 0.000 0.514 157 L N -0.422 120.849 121.223 0.080 0.000 2.109 157 L HA 0.255 4.594 4.340 -0.002 0.000 0.207 157 L C 2.474 179.386 176.870 0.070 0.000 1.086 157 L CA 0.963 55.851 54.840 0.080 0.000 0.760 157 L CB -0.953 41.164 42.059 0.097 0.000 0.910 157 L HN 0.533 nan 8.230 nan 0.000 0.437 158 A N 0.000 122.863 122.820 0.071 0.000 2.254 158 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 158 A CA 0.000 52.074 52.037 0.062 0.000 0.836 158 A CB 0.000 19.037 19.000 0.062 0.000 0.831 158 A HN 0.000 nan 8.150 nan 0.000 0.486