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 3c6v_1_A DATA FIRST_RESID -2 DATA SEQUENCE FQGXPRWLIQ HSPNTLTPEE KSHLAQQITQ AYVGFGLPAF YVQVHFIEQP DATA SEQUENCE AGTSFIGGEQ HPNFVALTIY HLARTXTSDE QRQGFLKRID AFLTPXFEPK DATA SEQUENCE GIDWEYFVTE APRDLWKING LAPPAAGSEE EKVWVRENRP VRF 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 -2 F HA 0.000 nan 4.527 nan 0.000 0.279 -2 F C 0.000 175.816 175.800 0.027 0.000 0.967 -2 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 -2 F CB 0.000 38.989 39.000 -0.018 0.000 1.145 -1 Q N 3.602 123.078 119.800 -0.541 0.000 2.306 -1 Q HA 0.637 4.977 4.340 0.000 0.000 0.241 -1 Q C 0.494 176.144 176.000 -0.584 0.000 0.948 -1 Q CA 0.398 55.982 55.803 -0.365 0.000 0.886 -1 Q CB 1.595 30.152 28.738 -0.301 0.000 1.227 -1 Q HN 1.192 nan 8.270 nan 0.000 0.457 3 R N 1.736 122.441 120.500 0.342 0.000 2.439 3 R HA 0.589 4.930 4.340 0.000 0.000 0.310 3 R C -1.459 175.157 176.300 0.528 0.000 0.955 3 R CA -0.354 55.955 56.100 0.348 0.000 0.853 3 R CB 0.907 31.328 30.300 0.203 0.000 1.171 3 R HN 0.370 nan 8.270 nan 0.000 0.449 4 W N 5.103 126.462 121.300 0.099 0.000 2.478 4 W HA 0.387 5.048 4.660 0.000 0.000 0.318 4 W C -0.709 175.845 176.519 0.058 0.000 1.062 4 W CA -0.760 56.628 57.345 0.071 0.000 1.210 4 W CB 1.207 30.665 29.460 -0.004 0.000 1.325 4 W HN 0.321 nan 8.180 nan 0.000 0.496 5 L N 5.234 126.609 121.223 0.253 0.000 2.322 5 L HA 0.645 4.985 4.340 0.000 0.000 0.281 5 L C -0.917 176.012 176.870 0.098 0.000 1.014 5 L CA -0.674 54.276 54.840 0.182 0.000 0.815 5 L CB 0.744 42.937 42.059 0.223 0.000 1.247 5 L HN 0.352 nan 8.230 nan 0.000 0.421 6 I N 5.120 125.715 120.570 0.041 0.000 2.466 6 I HA 0.332 4.502 4.170 0.000 0.000 0.279 6 I C -0.515 175.747 176.117 0.240 0.000 1.033 6 I CA -0.465 60.883 61.300 0.079 0.000 1.123 6 I CB 1.368 39.272 38.000 -0.160 0.000 1.237 6 I HN 0.624 nan 8.210 nan 0.000 0.460 7 Q N 5.176 125.116 119.800 0.234 0.000 2.230 7 Q HA 0.525 4.865 4.340 0.000 0.000 0.248 7 Q C -0.892 175.204 176.000 0.160 0.000 0.915 7 Q CA -0.453 55.481 55.803 0.219 0.000 0.900 7 Q CB 1.618 30.511 28.738 0.259 0.000 1.229 7 Q HN 0.669 nan 8.270 nan 0.000 0.439 8 H N -2.719 116.277 119.070 -0.124 0.000 3.037 8 H HA 0.453 5.010 4.556 0.000 0.000 0.336 8 H C -1.153 173.782 175.328 -0.655 0.000 1.323 8 H CA -1.105 54.536 56.048 -0.679 0.000 1.159 8 H CB 0.501 30.076 29.762 -0.312 0.000 1.882 8 H HN 0.561 nan 8.280 nan 0.000 0.535 9 S N 0.736 115.907 115.700 -0.882 0.000 2.600 9 S HA 0.381 4.851 4.470 0.000 0.000 0.265 9 S C -2.455 172.111 174.600 -0.057 0.000 1.325 9 S CA -1.109 56.908 58.200 -0.305 0.000 1.002 9 S CB 0.398 63.519 63.200 -0.131 0.000 0.921 9 S HN 0.601 nan 8.310 nan 0.000 0.554 10 P HA 0.259 nan 4.420 nan 0.000 0.269 10 P C -0.334 176.991 177.300 0.041 0.000 1.215 10 P CA -0.092 63.026 63.100 0.030 0.000 0.780 10 P CB -0.164 31.547 31.700 0.020 0.000 0.898 11 N N -1.619 117.105 118.700 0.041 0.000 2.725 11 N HA -0.163 4.577 4.740 0.000 0.000 0.249 11 N C 0.176 175.696 175.510 0.015 0.000 1.103 11 N CA 1.105 54.169 53.050 0.023 0.000 0.707 11 N CB -1.628 36.872 38.487 0.021 0.000 1.043 11 N HN 0.429 nan 8.380 nan 0.000 0.553 12 T N -0.844 113.717 114.554 0.012 0.000 3.098 12 T HA 0.271 4.621 4.350 0.000 0.000 0.246 12 T C 0.353 175.014 174.700 -0.065 0.000 0.983 12 T CA 0.294 62.383 62.100 -0.019 0.000 1.094 12 T CB 0.774 69.619 68.868 -0.038 0.000 1.035 12 T HN 0.055 nan 8.240 nan 0.000 0.456 13 L N 2.921 124.059 121.223 -0.142 0.000 2.356 13 L HA 0.493 4.834 4.340 0.000 0.000 0.277 13 L C 0.375 177.138 176.870 -0.179 0.000 0.996 13 L CA -0.993 53.722 54.840 -0.208 0.000 0.822 13 L CB 1.926 43.728 42.059 -0.429 0.000 1.256 13 L HN 0.228 nan 8.230 nan 0.000 0.413 14 T N -0.885 113.590 114.554 -0.132 0.000 2.828 14 T HA 0.242 4.592 4.350 0.000 0.000 0.290 14 T C -1.923 172.676 174.700 -0.167 0.000 1.019 14 T CA -1.528 60.503 62.100 -0.115 0.000 1.031 14 T CB 1.160 69.979 68.868 -0.081 0.000 1.001 14 T HN 0.314 nan 8.240 nan 0.000 0.531 15 P HA -0.081 nan 4.420 nan 0.000 0.216 15 P C 1.224 178.435 177.300 -0.148 0.000 1.150 15 P CA 1.042 64.049 63.100 -0.154 0.000 0.837 15 P CB 0.026 31.671 31.700 -0.092 0.000 0.786 16 E N -0.100 120.035 120.200 -0.108 0.000 2.077 16 E HA -0.186 4.164 4.350 0.000 0.000 0.193 16 E C 1.935 178.487 176.600 -0.080 0.000 0.989 16 E CA 1.244 57.591 56.400 -0.088 0.000 0.800 16 E CB -0.810 28.843 29.700 -0.079 0.000 0.746 16 E HN 0.431 nan 8.360 nan 0.000 0.452 17 E N 0.551 120.692 120.200 -0.097 0.000 2.106 17 E HA -0.132 4.218 4.350 0.000 0.000 0.192 17 E C 1.874 178.410 176.600 -0.106 0.000 0.984 17 E CA 0.887 57.250 56.400 -0.061 0.000 0.806 17 E CB -0.028 29.636 29.700 -0.059 0.000 0.750 17 E HN 0.175 nan 8.360 nan 0.000 0.458 18 K N 0.491 120.711 120.400 -0.300 0.000 2.026 18 K HA -0.126 4.194 4.320 0.000 0.000 0.208 18 K C 2.420 178.887 176.600 -0.222 0.000 1.048 18 K CA 1.287 57.212 56.287 -0.602 0.000 0.929 18 K CB -0.252 31.527 32.500 -1.203 0.000 0.713 18 K HN -0.058 nan 8.250 nan 0.000 0.439 19 S N 0.498 116.109 115.700 -0.149 0.000 2.356 19 S HA -0.235 4.236 4.470 0.000 0.000 0.223 19 S C 2.020 176.607 174.600 -0.022 0.000 1.032 19 S CA 1.210 59.378 58.200 -0.053 0.000 1.005 19 S CB -0.325 62.846 63.200 -0.047 0.000 0.867 19 S HN 0.394 nan 8.310 nan 0.000 0.449 20 H N 0.058 119.059 119.070 -0.114 0.000 2.321 20 H HA -0.080 4.476 4.556 0.000 0.000 0.300 20 H C 2.284 177.512 175.328 -0.166 0.000 1.087 20 H CA 1.711 57.680 56.048 -0.132 0.000 1.319 20 H CB -0.349 29.339 29.762 -0.123 0.000 1.379 20 H HN 0.414 nan 8.280 nan 0.000 0.501 21 L N 1.443 122.554 121.223 -0.186 0.000 2.013 21 L HA -0.159 4.182 4.340 0.000 0.000 0.212 21 L C 2.718 179.408 176.870 -0.300 0.000 1.073 21 L CA 2.165 56.867 54.840 -0.230 0.000 0.753 21 L CB -1.234 40.878 42.059 0.089 0.000 0.890 21 L HN 0.337 nan 8.230 nan 0.000 0.432 22 A N -1.335 121.423 122.820 -0.104 0.000 1.933 22 A HA -0.275 4.045 4.320 0.000 0.000 0.218 22 A C 2.191 179.602 177.584 -0.287 0.000 1.175 22 A CA 1.888 53.826 52.037 -0.165 0.000 0.628 22 A CB -0.581 18.421 19.000 0.003 0.000 0.814 22 A HN 0.673 nan 8.150 nan 0.000 0.444 23 Q N -0.729 118.908 119.800 -0.272 0.000 2.079 23 Q HA -0.208 4.133 4.340 0.000 0.000 0.200 23 Q C 2.328 178.064 176.000 -0.439 0.000 0.974 23 Q CA 1.710 57.341 55.803 -0.286 0.000 0.840 23 Q CB -0.184 28.439 28.738 -0.191 0.000 0.898 23 Q HN 0.777 nan 8.270 nan 0.000 0.430 24 Q N 0.187 119.588 119.800 -0.665 0.000 2.084 24 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 24 Q C 2.098 177.424 176.000 -1.122 0.000 0.978 24 Q CA 1.108 56.356 55.803 -0.925 0.000 0.844 24 Q CB -0.106 27.894 28.738 -1.230 0.000 0.898 24 Q HN 0.419 nan 8.270 nan 0.000 0.426 25 I N 0.368 120.262 120.570 -1.126 0.000 2.163 25 I HA -0.294 3.876 4.170 0.000 0.000 0.243 25 I C 2.256 178.125 176.117 -0.414 0.000 1.085 25 I CA 1.307 62.100 61.300 -0.845 0.000 1.347 25 I CB -0.449 36.964 38.000 -0.979 0.000 1.044 25 I HN 0.193 nan 8.210 nan 0.000 0.408 26 T N -0.134 114.204 114.554 -0.359 0.000 2.708 26 T HA -0.290 4.061 4.350 0.000 0.000 0.266 26 T C 1.847 176.435 174.700 -0.187 0.000 1.037 26 T CA 1.699 63.685 62.100 -0.191 0.000 1.146 26 T CB -0.332 68.433 68.868 -0.172 0.000 0.865 26 T HN 0.446 nan 8.240 nan 0.000 0.435 27 Q N 0.832 120.468 119.800 -0.274 0.000 2.096 27 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 27 Q C 2.469 178.271 176.000 -0.330 0.000 0.982 27 Q CA 1.587 57.235 55.803 -0.257 0.000 0.850 27 Q CB -0.362 28.219 28.738 -0.263 0.000 0.901 27 Q HN 0.529 nan 8.270 nan 0.000 0.422 28 A N 0.101 122.667 122.820 -0.423 0.000 1.873 28 A HA -0.221 4.099 4.320 0.000 0.000 0.218 28 A C 1.753 178.668 177.584 -1.116 0.000 1.193 28 A CA 1.705 53.350 52.037 -0.652 0.000 0.629 28 A CB -1.146 17.552 19.000 -0.504 0.000 0.826 28 A HN 0.618 nan 8.150 nan 0.000 0.447 29 Y N -0.690 119.212 120.300 -0.664 0.000 2.314 29 Y HA -0.068 4.482 4.550 0.000 0.000 0.293 29 Y C 2.556 178.268 175.900 -0.314 0.000 1.129 29 Y CA 1.038 58.812 58.100 -0.543 0.000 1.201 29 Y CB -0.447 37.908 38.460 -0.175 0.000 0.999 29 Y HN 0.087 nan 8.280 nan 0.000 0.541 30 V N -0.327 119.526 119.914 -0.101 0.000 2.392 30 V HA -0.287 3.834 4.120 0.000 0.000 0.249 30 V C 2.483 178.528 176.094 -0.081 0.000 1.059 30 V CA 2.051 64.313 62.300 -0.064 0.000 1.051 30 V CB -1.334 30.448 31.823 -0.069 0.000 0.658 30 V HN 0.584 nan 8.190 nan 0.000 0.455 31 G N -1.096 107.579 108.800 -0.208 0.000 2.470 31 G HA2 -0.201 3.759 3.960 0.000 0.000 0.220 31 G HA3 -0.201 3.759 3.960 0.000 0.000 0.220 31 G C 1.383 176.294 174.900 0.020 0.000 1.121 31 G CA 0.397 45.409 45.100 -0.147 0.000 0.766 31 G HN 0.568 nan 8.290 nan 0.000 0.553 32 F N 0.251 120.209 119.950 0.014 0.000 2.780 32 F HA 0.254 4.781 4.527 0.000 0.000 0.299 32 F C 2.074 177.935 175.800 0.101 0.000 1.146 32 F CA 0.071 58.103 58.000 0.054 0.000 1.428 32 F CB 0.510 39.532 39.000 0.037 0.000 1.115 32 F HN 0.291 nan 8.300 nan 0.000 0.583 33 G N 0.994 109.926 108.800 0.220 0.000 2.163 33 G HA2 -0.234 3.726 3.960 0.000 0.000 0.213 33 G HA3 -0.234 3.726 3.960 0.000 0.000 0.213 33 G C 0.077 175.054 174.900 0.127 0.000 0.991 33 G CA -0.535 44.658 45.100 0.156 0.000 0.653 33 G HN 0.171 nan 8.290 nan 0.000 0.518 34 L N 1.103 122.411 121.223 0.141 0.000 2.418 34 L HA 0.398 4.738 4.340 0.000 0.000 0.265 34 L C -1.657 175.137 176.870 -0.126 0.000 1.143 34 L CA -1.984 52.865 54.840 0.016 0.000 0.809 34 L CB 0.717 42.859 42.059 0.138 0.000 1.124 34 L HN -0.099 nan 8.230 nan 0.000 0.456 35 P HA 0.014 nan 4.420 nan 0.000 0.268 35 P C 0.035 177.236 177.300 -0.165 0.000 1.204 35 P CA -0.028 62.938 63.100 -0.223 0.000 0.768 35 P CB 0.882 32.402 31.700 -0.300 0.000 0.842 36 A N 4.321 127.156 122.820 0.026 0.000 1.917 36 A HA -0.239 4.081 4.320 0.000 0.000 0.219 36 A C 1.737 179.372 177.584 0.085 0.000 1.182 36 A CA 2.025 54.088 52.037 0.044 0.000 0.633 36 A CB -1.801 17.238 19.000 0.065 0.000 0.819 36 A HN 0.709 nan 8.150 nan 0.000 0.448 37 F N -2.084 117.908 119.950 0.071 0.000 2.408 37 F HA -0.084 4.443 4.527 0.000 0.000 0.300 37 F C 1.681 177.647 175.800 0.277 0.000 1.090 37 F CA 0.584 58.661 58.000 0.128 0.000 1.427 37 F CB -0.683 38.374 39.000 0.096 0.000 1.070 37 F HN 0.195 nan 8.300 nan 0.000 0.549 38 Y N 1.392 121.342 120.300 -0.582 0.000 2.333 38 Y HA 0.022 4.572 4.550 0.000 0.000 0.290 38 Y C 1.111 176.926 175.900 -0.142 0.000 1.144 38 Y CA -0.334 57.559 58.100 -0.345 0.000 1.228 38 Y CB -1.006 37.342 38.460 -0.187 0.000 0.985 38 Y HN -0.110 nan 8.280 nan 0.000 0.542 39 V N 3.048 122.975 119.914 0.021 0.000 2.405 39 V HA 0.091 4.212 4.120 0.000 0.000 0.264 39 V C -0.088 175.961 176.094 -0.074 0.000 1.048 39 V CA -0.451 61.791 62.300 -0.098 0.000 0.966 39 V CB 0.338 32.071 31.823 -0.149 0.000 1.015 39 V HN 0.155 nan 8.190 nan 0.000 0.477 40 Q N 3.755 123.519 119.800 -0.060 0.000 2.312 40 Q HA 0.710 5.050 4.340 0.000 0.000 0.263 40 Q C -1.290 174.588 176.000 -0.205 0.000 0.995 40 Q CA -0.693 55.039 55.803 -0.119 0.000 0.853 40 Q CB 2.927 31.682 28.738 0.029 0.000 1.300 40 Q HN 0.554 nan 8.270 nan 0.000 0.448 41 V N 3.202 122.870 119.914 -0.409 0.000 2.524 41 V HA 0.336 4.456 4.120 0.000 0.000 0.297 41 V C -0.899 174.900 176.094 -0.492 0.000 1.035 41 V CA -0.819 61.277 62.300 -0.340 0.000 0.867 41 V CB 1.546 33.189 31.823 -0.300 0.000 1.004 41 V HN 0.742 nan 8.190 nan 0.000 0.426 42 H N 4.344 123.378 119.070 -0.060 0.000 2.529 42 H HA 0.579 5.135 4.556 0.000 0.000 0.348 42 H C -1.276 174.017 175.328 -0.059 0.000 1.079 42 H CA -0.474 55.593 56.048 0.031 0.000 1.198 42 H CB 2.046 31.856 29.762 0.079 0.000 1.521 42 H HN 0.461 nan 8.280 nan 0.000 0.514 43 F N 2.088 122.191 119.950 0.254 0.000 2.458 43 F HA 0.479 5.006 4.527 0.000 0.000 0.330 43 F C 0.456 176.387 175.800 0.218 0.000 1.082 43 F CA -0.672 57.482 58.000 0.258 0.000 0.995 43 F CB 1.643 40.795 39.000 0.255 0.000 1.170 43 F HN 0.256 nan 8.300 nan 0.000 0.478 44 I N 1.865 122.645 120.570 0.350 0.000 2.468 44 I HA 0.190 4.360 4.170 0.000 0.000 0.284 44 I C -0.593 175.458 176.117 -0.109 0.000 1.038 44 I CA -0.606 60.781 61.300 0.144 0.000 1.083 44 I CB 1.875 39.943 38.000 0.113 0.000 1.223 44 I HN 0.605 nan 8.210 nan 0.000 0.443 45 E N 6.351 126.422 120.200 -0.215 0.000 2.316 45 E HA 0.126 4.476 4.350 0.000 0.000 0.275 45 E C -0.732 175.742 176.600 -0.211 0.000 1.029 45 E CA -0.467 55.625 56.400 -0.512 0.000 0.871 45 E CB 0.844 30.396 29.700 -0.246 0.000 1.022 45 E HN 0.391 nan 8.360 nan 0.000 0.418 46 Q N 5.126 124.813 119.800 -0.189 0.000 2.360 46 Q HA 0.296 4.636 4.340 0.000 0.000 0.254 46 Q C -2.262 173.738 176.000 -0.001 0.000 0.975 46 Q CA -2.147 53.651 55.803 -0.009 0.000 0.912 46 Q CB 1.250 30.074 28.738 0.143 0.000 1.212 46 Q HN 0.452 nan 8.270 nan 0.000 0.452 47 P HA -0.039 nan 4.420 nan 0.000 0.267 47 P C -0.626 176.678 177.300 0.008 0.000 1.200 47 P CA 0.058 63.163 63.100 0.009 0.000 0.772 47 P CB 0.526 32.236 31.700 0.018 0.000 0.855 48 A N 2.491 125.314 122.820 0.005 0.000 2.540 48 A HA 0.396 4.716 4.320 0.000 0.000 0.239 48 A C 1.546 179.111 177.584 -0.033 0.000 1.061 48 A CA 0.898 52.925 52.037 -0.016 0.000 0.758 48 A CB -1.398 17.602 19.000 -0.000 0.000 0.991 48 A HN 0.884 nan 8.150 nan 0.000 0.502 49 G N 0.998 109.730 108.800 -0.113 0.000 2.194 49 G HA2 -0.245 3.715 3.960 0.000 0.000 0.236 49 G HA3 -0.245 3.715 3.960 0.000 0.000 0.236 49 G C 0.894 175.791 174.900 -0.005 0.000 0.987 49 G CA 1.171 46.240 45.100 -0.050 0.000 0.635 49 G HN 2.093 nan 8.290 nan 0.000 0.520 50 T N -2.688 111.819 114.554 -0.078 0.000 3.023 50 T HA 0.598 4.948 4.350 0.000 0.000 0.253 50 T C 0.698 175.383 174.700 -0.025 0.000 1.038 50 T CA 1.065 63.193 62.100 0.047 0.000 0.962 50 T CB 0.721 69.630 68.868 0.067 0.000 1.018 50 T HN 0.531 nan 8.240 nan 0.000 0.521 51 S N 0.764 116.255 115.700 -0.350 0.000 2.532 51 S HA 0.748 5.218 4.470 0.000 0.000 0.299 51 S C -1.564 172.588 174.600 -0.748 0.000 1.105 51 S CA -0.667 57.326 58.200 -0.344 0.000 1.018 51 S CB 0.958 64.047 63.200 -0.184 0.000 1.021 51 S HN 0.370 nan 8.310 nan 0.000 0.483 52 F N 2.276 122.148 119.950 -0.130 0.000 2.557 52 F HA 0.586 5.114 4.527 0.000 0.000 0.316 52 F C -0.283 175.439 175.800 -0.130 0.000 1.141 52 F CA -0.710 57.237 58.000 -0.090 0.000 0.922 52 F CB 1.225 40.197 39.000 -0.046 0.000 1.194 52 F HN 0.307 nan 8.300 nan 0.000 0.443 53 I N 2.354 122.947 120.570 0.038 0.000 2.447 53 I HA 0.457 4.627 4.170 0.000 0.000 0.287 53 I C 0.649 176.805 176.117 0.066 0.000 1.023 53 I CA -0.751 60.555 61.300 0.011 0.000 1.083 53 I CB 1.754 39.746 38.000 -0.013 0.000 1.245 53 I HN 0.873 nan 8.210 nan 0.000 0.434 54 G N 4.204 113.030 108.800 0.043 0.000 2.225 54 G HA2 -0.184 3.776 3.960 0.000 0.000 0.267 54 G HA3 -0.184 3.776 3.960 0.000 0.000 0.267 54 G C 0.987 175.919 174.900 0.053 0.000 1.024 54 G CA 0.595 45.717 45.100 0.036 0.000 0.784 54 G HN 1.536 nan 8.290 nan 0.000 0.507 55 G N -1.747 107.106 108.800 0.087 0.000 2.179 55 G HA2 -0.213 3.747 3.960 0.000 0.000 0.260 55 G HA3 -0.213 3.747 3.960 0.000 0.000 0.260 55 G C 0.026 175.044 174.900 0.198 0.000 0.977 55 G CA 1.013 46.168 45.100 0.092 0.000 0.641 55 G HN 1.101 nan 8.290 nan 0.000 0.533 56 E N 0.093 120.424 120.200 0.218 0.000 2.277 56 E HA 0.416 4.766 4.350 0.000 0.000 0.266 56 E C -0.039 176.644 176.600 0.140 0.000 0.901 56 E CA -0.862 55.659 56.400 0.201 0.000 0.782 56 E CB 1.269 31.015 29.700 0.077 0.000 1.228 56 E HN 0.423 nan 8.360 nan 0.000 0.424 57 Q N 1.026 120.840 119.800 0.023 0.000 2.349 57 Q HA 0.021 4.361 4.340 0.000 0.000 0.287 57 Q C -0.552 175.419 176.000 -0.048 0.000 1.044 57 Q CA 0.788 56.467 55.803 -0.208 0.000 0.918 57 Q CB 0.397 29.024 28.738 -0.184 0.000 1.242 57 Q HN 0.406 nan 8.270 nan 0.000 0.405 58 H N 3.174 122.183 119.070 -0.103 0.000 2.539 58 H HA 0.212 4.768 4.556 0.000 0.000 0.332 58 H C -1.812 173.627 175.328 0.186 0.000 1.031 58 H CA -2.301 53.771 56.048 0.041 0.000 1.206 58 H CB 1.310 31.072 29.762 0.001 0.000 1.446 58 H HN 0.421 nan 8.280 nan 0.000 0.496 59 P HA 0.079 nan 4.420 nan 0.000 0.255 59 P C -0.316 177.151 177.300 0.279 0.000 1.248 59 P CA 0.363 63.603 63.100 0.233 0.000 0.807 59 P CB 0.440 32.195 31.700 0.092 0.000 1.150 60 N N 0.217 119.237 118.700 0.535 0.000 2.666 60 N HA 0.189 4.929 4.740 0.000 0.000 0.253 60 N C -1.365 174.261 175.510 0.195 0.000 1.621 60 N CA -0.590 52.632 53.050 0.287 0.000 0.785 60 N CB -0.085 38.554 38.487 0.253 0.000 1.332 60 N HN -0.067 nan 8.380 nan 0.000 0.514 61 F N -0.869 119.042 119.950 -0.064 0.000 2.593 61 F HA 0.899 5.426 4.527 0.000 0.000 0.320 61 F C -1.209 174.518 175.800 -0.122 0.000 1.060 61 F CA -1.040 56.798 58.000 -0.270 0.000 0.940 61 F CB 1.241 39.903 39.000 -0.564 0.000 1.268 61 F HN -0.188 nan 8.300 nan 0.000 0.475 62 V N 2.157 122.012 119.914 -0.099 0.000 2.569 62 V HA 0.771 4.892 4.120 0.000 0.000 0.301 62 V C -0.599 175.636 176.094 0.235 0.000 1.044 62 V CA -0.729 61.511 62.300 -0.100 0.000 0.874 62 V CB 1.246 32.812 31.823 -0.429 0.000 1.002 62 V HN 1.195 nan 8.190 nan 0.000 0.424 63 A N 6.118 129.148 122.820 0.349 0.000 2.273 63 A HA 0.913 5.233 4.320 0.000 0.000 0.315 63 A C -1.008 176.695 177.584 0.197 0.000 1.256 63 A CA -0.369 51.846 52.037 0.296 0.000 0.851 63 A CB 0.566 19.757 19.000 0.318 0.000 1.172 63 A HN 0.728 nan 8.150 nan 0.000 0.508 64 L N 1.887 123.196 121.223 0.142 0.000 2.317 64 L HA 0.628 4.968 4.340 0.000 0.000 0.281 64 L C 0.197 176.899 176.870 -0.280 0.000 1.024 64 L CA 0.035 54.890 54.840 0.024 0.000 0.810 64 L CB 2.176 44.308 42.059 0.120 0.000 1.240 64 L HN 0.597 nan 8.230 nan 0.000 0.427 65 T N 3.794 118.121 114.554 -0.378 0.000 2.809 65 T HA 0.633 4.983 4.350 0.000 0.000 0.284 65 T C -0.245 174.029 174.700 -0.710 0.000 0.992 65 T CA -0.202 61.433 62.100 -0.774 0.000 0.957 65 T CB 0.779 69.324 68.868 -0.539 0.000 0.942 65 T HN 0.271 nan 8.240 nan 0.000 0.439 66 I N 3.681 123.696 120.570 -0.925 0.000 2.355 66 I HA 0.347 4.517 4.170 0.000 0.000 0.288 66 I C -0.927 174.790 176.117 -0.667 0.000 0.999 66 I CA -0.929 59.841 61.300 -0.884 0.000 1.163 66 I CB 0.932 38.268 38.000 -1.106 0.000 1.316 66 I HN 0.592 nan 8.210 nan 0.000 0.454 67 Y N 5.138 125.305 120.300 -0.223 0.000 2.367 67 Y HA 0.411 4.961 4.550 0.000 0.000 0.342 67 Y C 0.348 176.284 175.900 0.059 0.000 0.979 67 Y CA -0.185 57.864 58.100 -0.085 0.000 1.161 67 Y CB 0.577 39.020 38.460 -0.028 0.000 1.155 67 Y HN 0.512 nan 8.280 nan 0.000 0.503 68 H N 1.921 121.008 119.070 0.027 0.000 2.797 68 H HA 0.533 5.089 4.556 0.000 0.000 0.362 68 H C -0.700 174.544 175.328 -0.139 0.000 1.183 68 H CA -1.361 54.667 56.048 -0.033 0.000 1.197 68 H CB 1.759 31.507 29.762 -0.023 0.000 1.835 68 H HN 0.401 nan 8.280 nan 0.000 0.567 69 L N 1.257 122.378 121.223 -0.171 0.000 2.417 69 L HA 0.318 4.658 4.340 0.000 0.000 0.268 69 L C 0.599 177.379 176.870 -0.149 0.000 1.158 69 L CA -0.658 54.049 54.840 -0.223 0.000 0.819 69 L CB 0.778 42.617 42.059 -0.367 0.000 1.112 69 L HN 0.618 nan 8.230 nan 0.000 0.458 70 A N 2.457 125.220 122.820 -0.096 0.000 2.406 70 A HA 0.343 4.663 4.320 0.000 0.000 0.243 70 A C 0.799 178.325 177.584 -0.097 0.000 1.082 70 A CA -0.190 51.806 52.037 -0.068 0.000 0.786 70 A CB 0.047 19.025 19.000 -0.036 0.000 1.029 70 A HN 0.930 nan 8.150 nan 0.000 0.495 71 R N -1.339 119.114 120.500 -0.078 0.000 3.770 71 R HA -0.167 4.173 4.340 0.000 0.000 0.305 71 R C 0.321 176.546 176.300 -0.126 0.000 1.184 71 R CA 1.039 57.092 56.100 -0.080 0.000 0.823 71 R CB -2.998 27.266 30.300 -0.060 0.000 1.285 71 R HN 1.059 nan 8.270 nan 0.000 0.499 75 S N 1.378 117.078 115.700 -0.001 0.000 2.580 75 S HA 0.413 4.883 4.470 0.000 0.000 0.274 75 S C 0.821 175.431 174.600 0.018 0.000 1.329 75 S CA 0.349 58.553 58.200 0.007 0.000 1.036 75 S CB 1.370 64.573 63.200 0.006 0.000 0.919 75 S HN 0.248 nan 8.310 nan 0.000 0.515 76 D N 0.989 121.400 120.400 0.020 0.000 2.149 76 D HA -0.199 4.441 4.640 0.000 0.000 0.198 76 D C 1.789 178.110 176.300 0.035 0.000 0.990 76 D CA 1.910 55.927 54.000 0.029 0.000 0.839 76 D CB -0.129 40.686 40.800 0.024 0.000 0.948 76 D HN 0.864 nan 8.370 nan 0.000 0.460 77 E N -0.357 119.859 120.200 0.028 0.000 2.058 77 E HA -0.273 4.077 4.350 0.000 0.000 0.194 77 E C 2.100 178.720 176.600 0.034 0.000 0.997 77 E CA 1.207 57.625 56.400 0.029 0.000 0.801 77 E CB -0.012 29.700 29.700 0.021 0.000 0.746 77 E HN 0.422 nan 8.360 nan 0.000 0.450 78 Q N -0.005 119.810 119.800 0.025 0.000 2.050 78 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 78 Q C 2.395 178.432 176.000 0.063 0.000 0.980 78 Q CA 1.677 57.491 55.803 0.019 0.000 0.840 78 Q CB -0.154 28.584 28.738 -0.001 0.000 0.898 78 Q HN 0.203 nan 8.270 nan 0.000 0.424 79 R N 0.313 120.859 120.500 0.076 0.000 2.073 79 R HA -0.141 4.199 4.340 0.000 0.000 0.234 79 R C 2.419 178.824 176.300 0.174 0.000 1.134 79 R CA 1.249 57.429 56.100 0.133 0.000 0.952 79 R CB -0.162 30.195 30.300 0.095 0.000 0.850 79 R HN 0.252 nan 8.270 nan 0.000 0.433 80 Q N -0.266 119.601 119.800 0.112 0.000 2.084 80 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 80 Q C 2.266 178.321 176.000 0.092 0.000 0.978 80 Q CA 1.881 57.742 55.803 0.097 0.000 0.844 80 Q CB -0.563 28.212 28.738 0.063 0.000 0.898 80 Q HN 0.529 nan 8.270 nan 0.000 0.426 81 G N 0.100 108.952 108.800 0.086 0.000 2.422 81 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 81 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 81 G C 1.326 176.285 174.900 0.098 0.000 1.146 81 G CA 0.612 45.757 45.100 0.074 0.000 0.769 81 G HN 0.360 nan 8.290 nan 0.000 0.547 82 F N 1.340 121.282 119.950 -0.012 0.000 2.102 82 F HA 0.007 4.534 4.527 0.000 0.000 0.298 82 F C 2.443 178.265 175.800 0.038 0.000 1.105 82 F CA 1.265 59.271 58.000 0.010 0.000 1.239 82 F CB -0.287 38.716 39.000 0.004 0.000 0.991 82 F HN 0.051 nan 8.300 nan 0.000 0.474 83 L N 0.391 121.626 121.223 0.020 0.000 2.046 83 L HA -0.245 4.096 4.340 0.000 0.000 0.208 83 L C 2.627 179.429 176.870 -0.114 0.000 1.077 83 L CA 1.896 56.699 54.840 -0.061 0.000 0.747 83 L CB -0.921 41.230 42.059 0.153 0.000 0.896 83 L HN 0.147 nan 8.230 nan 0.000 0.432 84 K N 0.527 120.899 120.400 -0.046 0.000 2.044 84 K HA -0.282 4.038 4.320 0.000 0.000 0.210 84 K C 2.364 178.889 176.600 -0.126 0.000 1.049 84 K CA 1.817 58.074 56.287 -0.050 0.000 0.927 84 K CB -0.025 32.472 32.500 -0.005 0.000 0.713 84 K HN -0.003 nan 8.250 nan 0.000 0.443 85 R N 1.547 121.958 120.500 -0.149 0.000 2.075 85 R HA -0.083 4.257 4.340 0.000 0.000 0.232 85 R C 2.220 178.297 176.300 -0.370 0.000 1.126 85 R CA 1.829 57.835 56.100 -0.157 0.000 0.963 85 R CB -0.534 29.756 30.300 -0.018 0.000 0.858 85 R HN 0.564 nan 8.270 nan 0.000 0.435 86 I N -2.309 117.893 120.570 -0.612 0.000 2.500 86 I HA -0.026 4.144 4.170 0.000 0.000 0.252 86 I C 0.836 176.370 176.117 -0.971 0.000 1.142 86 I CA 1.366 62.042 61.300 -1.039 0.000 1.451 86 I CB -0.368 37.133 38.000 -0.831 0.000 1.093 86 I HN -0.083 nan 8.210 nan 0.000 0.430 87 D N 2.262 122.398 120.400 -0.441 0.000 2.178 87 D HA -0.118 4.522 4.640 0.000 0.000 0.201 87 D C 2.399 178.553 176.300 -0.242 0.000 0.980 87 D CA 1.688 55.579 54.000 -0.181 0.000 0.842 87 D CB -0.067 40.739 40.800 0.011 0.000 0.948 87 D HN 0.544 nan 8.370 nan 0.000 0.472 88 A N 0.369 123.025 122.820 -0.273 0.000 2.024 88 A HA -0.160 4.160 4.320 0.000 0.000 0.220 88 A C 1.807 179.323 177.584 -0.114 0.000 1.164 88 A CA 1.378 53.325 52.037 -0.150 0.000 0.643 88 A CB -0.742 18.206 19.000 -0.086 0.000 0.806 88 A HN 0.417 nan 8.150 nan 0.000 0.451 89 F N -2.626 117.225 119.950 -0.166 0.000 2.602 89 F HA 0.353 4.881 4.527 0.000 0.000 0.284 89 F C 1.515 177.105 175.800 -0.349 0.000 1.111 89 F CA -0.123 57.736 58.000 -0.235 0.000 1.405 89 F CB -0.430 38.408 39.000 -0.269 0.000 1.121 89 F HN 0.009 nan 8.300 nan 0.000 0.603 90 L N 0.669 121.575 121.223 -0.529 0.000 2.056 90 L HA -0.102 4.238 4.340 0.000 0.000 0.207 90 L C 2.393 178.801 176.870 -0.770 0.000 1.078 90 L CA 1.826 56.282 54.840 -0.640 0.000 0.749 90 L CB -1.127 40.744 42.059 -0.313 0.000 0.901 90 L HN 0.226 nan 8.230 nan 0.000 0.433 91 T N -0.529 113.814 114.554 -0.352 0.000 2.737 91 T HA -0.012 4.338 4.350 0.000 0.000 0.265 91 T C -1.465 173.084 174.700 -0.251 0.000 1.038 91 T CA 0.417 62.388 62.100 -0.215 0.000 1.144 91 T CB -0.981 67.975 68.868 0.146 0.000 0.866 91 T HN 0.178 nan 8.240 nan 0.000 0.434 95 E N 2.448 122.619 120.200 -0.048 0.000 2.058 95 E HA -0.160 4.190 4.350 0.000 0.000 0.194 95 E C -1.054 175.624 176.600 0.129 0.000 0.997 95 E CA 2.077 58.571 56.400 0.157 0.000 0.801 95 E CB -0.594 29.218 29.700 0.186 0.000 0.746 95 E HN 0.241 nan 8.360 nan 0.000 0.450 96 P HA -0.095 nan 4.420 nan 0.000 0.226 96 P C 0.272 177.614 177.300 0.070 0.000 1.153 96 P CA 1.203 64.340 63.100 0.062 0.000 0.777 96 P CB 0.093 31.811 31.700 0.031 0.000 0.794 97 K N -1.288 119.163 120.400 0.086 0.000 2.426 97 K HA 0.226 4.546 4.320 0.000 0.000 0.193 97 K C 1.270 177.936 176.600 0.111 0.000 1.028 97 K CA 0.596 56.937 56.287 0.089 0.000 1.047 97 K CB -0.384 32.173 32.500 0.096 0.000 0.821 97 K HN 0.102 nan 8.250 nan 0.000 0.513 98 G N 1.884 110.768 108.800 0.141 0.000 2.148 98 G HA2 -0.286 3.674 3.960 0.000 0.000 0.254 98 G HA3 -0.286 3.674 3.960 0.000 0.000 0.254 98 G C 0.193 175.223 174.900 0.217 0.000 0.981 98 G CA -0.123 45.077 45.100 0.166 0.000 0.670 98 G HN 0.254 nan 8.290 nan 0.000 0.528 99 I N 1.260 121.964 120.570 0.224 0.000 2.648 99 I HA 0.149 4.319 4.170 0.000 0.000 0.284 99 I C -0.083 176.265 176.117 0.386 0.000 1.153 99 I CA -0.075 61.356 61.300 0.218 0.000 1.426 99 I CB 0.477 38.499 38.000 0.037 0.000 1.381 99 I HN -0.002 nan 8.210 nan 0.000 0.571 100 D N 6.319 126.894 120.400 0.292 0.000 2.232 100 D HA 0.312 4.953 4.640 0.000 0.000 0.242 100 D C -0.912 175.533 176.300 0.242 0.000 1.093 100 D CA -0.062 54.088 54.000 0.250 0.000 0.845 100 D CB 1.093 41.980 40.800 0.145 0.000 1.124 100 D HN 0.414 nan 8.370 nan 0.000 0.467 101 W N 1.308 122.596 121.300 -0.020 0.000 2.936 101 W HA 0.617 5.277 4.660 0.000 0.000 0.338 101 W C -0.915 175.623 176.519 0.031 0.000 1.121 101 W CA -0.992 56.337 57.345 -0.027 0.000 1.209 101 W CB 1.434 30.853 29.460 -0.068 0.000 1.420 101 W HN 0.138 nan 8.180 nan 0.000 0.516 102 E N 3.119 123.394 120.200 0.126 0.000 2.292 102 E HA 0.389 4.739 4.350 0.000 0.000 0.272 102 E C -1.813 174.878 176.600 0.151 0.000 0.881 102 E CA -0.958 55.430 56.400 -0.020 0.000 0.754 102 E CB 2.141 31.839 29.700 -0.002 0.000 1.201 102 E HN 0.645 nan 8.360 nan 0.000 0.425 103 Y N 1.753 122.096 120.300 0.071 0.000 2.576 103 Y HA 0.807 5.357 4.550 0.000 0.000 0.346 103 Y C -1.244 174.682 175.900 0.042 0.000 1.018 103 Y CA -1.169 56.914 58.100 -0.029 0.000 1.050 103 Y CB 1.162 39.586 38.460 -0.061 0.000 1.280 103 Y HN 0.412 nan 8.280 nan 0.000 0.474 104 F N -0.875 119.138 119.950 0.106 0.000 2.711 104 F HA 0.826 5.353 4.527 0.000 0.000 0.313 104 F C -2.214 173.523 175.800 -0.106 0.000 1.141 104 F CA -1.671 56.349 58.000 0.034 0.000 0.941 104 F CB 1.232 40.194 39.000 -0.063 0.000 1.349 104 F HN 0.395 nan 8.300 nan 0.000 0.464 105 V N 1.138 121.088 119.914 0.060 0.000 2.448 105 V HA 0.645 4.765 4.120 0.000 0.000 0.295 105 V C -0.331 175.737 176.094 -0.044 0.000 1.025 105 V CA -0.357 61.825 62.300 -0.196 0.000 0.859 105 V CB 1.487 33.171 31.823 -0.231 0.000 0.988 105 V HN 1.026 nan 8.190 nan 0.000 0.431 106 T N 3.986 118.432 114.554 -0.180 0.000 2.912 106 T HA 0.601 4.951 4.350 0.000 0.000 0.288 106 T C -0.744 173.936 174.700 -0.034 0.000 1.030 106 T CA -0.479 61.585 62.100 -0.060 0.000 1.020 106 T CB 1.498 70.324 68.868 -0.070 0.000 1.056 106 T HN 0.782 nan 8.240 nan 0.000 0.480 107 E N 0.882 121.097 120.200 0.025 0.000 2.256 107 E HA 0.688 5.038 4.350 0.000 0.000 0.267 107 E C -1.158 175.468 176.600 0.043 0.000 0.892 107 E CA -1.152 55.266 56.400 0.031 0.000 0.775 107 E CB 2.148 31.853 29.700 0.009 0.000 1.207 107 E HN 0.752 nan 8.360 nan 0.000 0.420 108 A N 2.788 125.619 122.820 0.019 0.000 2.435 108 A HA 0.652 4.972 4.320 0.000 0.000 0.304 108 A C -2.632 174.944 177.584 -0.014 0.000 1.064 108 A CA -1.674 50.374 52.037 0.017 0.000 0.727 108 A CB 1.246 20.263 19.000 0.028 0.000 1.284 108 A HN 0.350 nan 8.150 nan 0.000 0.415 109 P HA 0.102 nan 4.420 nan 0.000 0.271 109 P C 0.410 177.729 177.300 0.031 0.000 1.220 109 P CA -0.105 63.002 63.100 0.011 0.000 0.768 109 P CB 0.865 32.580 31.700 0.025 0.000 0.848 110 R N 3.230 123.745 120.500 0.026 0.000 2.120 110 R HA -0.166 4.175 4.340 0.000 0.000 0.234 110 R C 1.240 177.644 176.300 0.173 0.000 1.123 110 R CA 1.943 58.102 56.100 0.099 0.000 0.975 110 R CB -0.315 30.028 30.300 0.071 0.000 0.866 110 R HN 0.483 nan 8.270 nan 0.000 0.446 111 D N -0.049 120.411 120.400 0.099 0.000 2.371 111 D HA -0.134 4.506 4.640 0.000 0.000 0.221 111 D C 1.176 177.529 176.300 0.089 0.000 0.986 111 D CA 0.653 54.703 54.000 0.083 0.000 0.899 111 D CB -0.043 40.785 40.800 0.047 0.000 0.902 111 D HN 0.357 nan 8.370 nan 0.000 0.530 112 L N -0.696 120.598 121.223 0.118 0.000 2.965 112 L HA 0.309 4.649 4.340 0.000 0.000 0.254 112 L C -0.584 176.393 176.870 0.178 0.000 1.220 112 L CA -0.824 54.081 54.840 0.108 0.000 1.023 112 L CB 0.066 42.172 42.059 0.078 0.000 1.355 112 L HN 0.018 nan 8.230 nan 0.000 0.545 113 W N 2.406 123.692 121.300 -0.024 0.000 2.475 113 W HA 0.499 5.159 4.660 0.000 0.000 0.317 113 W C -0.731 175.772 176.519 -0.027 0.000 1.046 113 W CA -1.100 56.224 57.345 -0.035 0.000 1.215 113 W CB 0.892 30.318 29.460 -0.057 0.000 1.335 113 W HN -0.191 nan 8.180 nan 0.000 0.471 114 K N 6.843 127.108 120.400 -0.225 0.000 2.469 114 K HA 0.551 4.871 4.320 0.000 0.000 0.254 114 K C -1.281 175.138 176.600 -0.303 0.000 0.939 114 K CA -1.059 55.013 56.287 -0.358 0.000 0.812 114 K CB 2.691 35.108 32.500 -0.138 0.000 1.301 114 K HN 0.412 nan 8.250 nan 0.000 0.433 115 I N 2.401 122.807 120.570 -0.274 0.000 2.406 115 I HA 0.143 4.313 4.170 0.000 0.000 0.290 115 I C -0.336 175.771 176.117 -0.016 0.000 0.999 115 I CA -0.740 60.518 61.300 -0.068 0.000 1.124 115 I CB 1.470 39.487 38.000 0.028 0.000 1.289 115 I HN 0.634 nan 8.210 nan 0.000 0.441 116 N N 4.768 123.464 118.700 -0.007 0.000 2.701 116 N HA -0.217 4.523 4.740 0.000 0.000 0.250 116 N C 0.876 176.364 175.510 -0.037 0.000 1.046 116 N CA 1.457 54.487 53.050 -0.032 0.000 0.733 116 N CB -1.005 37.439 38.487 -0.072 0.000 0.973 116 N HN 1.137 nan 8.380 nan 0.000 0.541 117 G N -2.382 106.398 108.800 -0.033 0.000 2.162 117 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 117 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 117 G C -0.125 174.756 174.900 -0.031 0.000 0.976 117 G CA 0.491 45.573 45.100 -0.031 0.000 0.655 117 G HN 0.449 nan 8.290 nan 0.000 0.533 118 L N 0.409 121.615 121.223 -0.028 0.000 2.341 118 L HA 0.751 5.092 4.340 0.000 0.000 0.278 118 L C 0.833 177.656 176.870 -0.079 0.000 1.005 118 L CA -0.759 54.081 54.840 -0.000 0.000 0.818 118 L CB 2.004 44.131 42.059 0.113 0.000 1.259 118 L HN 0.240 nan 8.230 nan 0.000 0.418 119 A N 4.690 127.444 122.820 -0.110 0.000 2.484 119 A HA 0.442 4.763 4.320 0.000 0.000 0.268 119 A C -2.200 175.198 177.584 -0.310 0.000 1.114 119 A CA -0.803 51.104 52.037 -0.217 0.000 0.780 119 A CB -0.765 18.161 19.000 -0.122 0.000 1.061 119 A HN 0.424 nan 8.150 nan 0.000 0.505 120 P HA 0.255 nan 4.420 nan 0.000 0.271 120 P C -2.426 174.540 177.300 -0.555 0.000 1.233 120 P CA -0.809 61.831 63.100 -0.766 0.000 0.789 120 P CB -0.237 30.894 31.700 -0.949 0.000 0.951 121 P HA 0.121 nan 4.420 nan 0.000 0.269 121 P C -0.582 176.631 177.300 -0.145 0.000 1.209 121 P CA -0.063 62.816 63.100 -0.368 0.000 0.776 121 P CB 0.184 31.611 31.700 -0.455 0.000 0.876 122 A N 2.478 125.255 122.820 -0.072 0.000 2.561 122 A HA 0.373 4.694 4.320 0.000 0.000 0.234 122 A C 0.685 178.274 177.584 0.010 0.000 1.055 122 A CA 0.174 52.202 52.037 -0.014 0.000 0.756 122 A CB -0.623 18.369 19.000 -0.014 0.000 0.986 122 A HN 0.646 nan 8.150 nan 0.000 0.505 123 A N 1.541 124.384 122.820 0.039 0.000 2.540 123 A HA 0.480 4.800 4.320 0.000 0.000 0.239 123 A C 1.739 179.346 177.584 0.039 0.000 1.061 123 A CA 0.765 52.836 52.037 0.055 0.000 0.758 123 A CB -0.720 18.305 19.000 0.042 0.000 0.991 123 A HN 2.791 nan 8.150 nan 0.000 0.502 124 G N 1.342 110.173 108.800 0.051 0.000 2.189 124 G HA2 -0.235 3.725 3.960 0.000 0.000 0.267 124 G HA3 -0.235 3.725 3.960 0.000 0.000 0.267 124 G C 0.672 175.587 174.900 0.025 0.000 0.975 124 G CA 1.228 46.353 45.100 0.042 0.000 0.644 124 G HN 2.171 nan 8.290 nan 0.000 0.537 125 S N -0.548 115.159 115.700 0.012 0.000 2.614 125 S HA 0.587 5.057 4.470 0.000 0.000 0.265 125 S C 1.200 175.797 174.600 -0.005 0.000 1.303 125 S CA 0.230 58.425 58.200 -0.007 0.000 1.000 125 S CB 1.568 64.751 63.200 -0.027 0.000 0.935 125 S HN 0.132 nan 8.310 nan 0.000 0.551 126 E N 1.057 121.242 120.200 -0.025 0.000 2.150 126 E HA -0.109 4.241 4.350 0.000 0.000 0.193 126 E C 1.783 178.365 176.600 -0.030 0.000 0.985 126 E CA 1.162 57.548 56.400 -0.025 0.000 0.814 126 E CB -0.400 29.272 29.700 -0.046 0.000 0.752 126 E HN 0.753 nan 8.360 nan 0.000 0.466 127 E N 1.004 121.154 120.200 -0.083 0.000 2.077 127 E HA -0.181 4.169 4.350 0.000 0.000 0.193 127 E C 1.936 178.598 176.600 0.102 0.000 0.989 127 E CA 1.122 57.478 56.400 -0.073 0.000 0.800 127 E CB -0.170 29.457 29.700 -0.122 0.000 0.746 127 E HN 0.367 nan 8.360 nan 0.000 0.452 128 E N 0.897 121.102 120.200 0.007 0.000 2.110 128 E HA -0.216 4.134 4.350 0.000 0.000 0.193 128 E C 1.555 178.247 176.600 0.153 0.000 0.988 128 E CA 1.053 57.470 56.400 0.028 0.000 0.804 128 E CB 0.072 29.781 29.700 0.016 0.000 0.745 128 E HN 0.136 nan 8.360 nan 0.000 0.458 129 K N 0.057 120.529 120.400 0.120 0.000 2.103 129 K HA -0.129 4.191 4.320 0.000 0.000 0.207 129 K C 2.126 178.842 176.600 0.192 0.000 1.048 129 K CA 1.337 57.701 56.287 0.128 0.000 0.930 129 K CB -0.004 32.543 32.500 0.080 0.000 0.716 129 K HN 0.054 nan 8.250 nan 0.000 0.444 130 V N 0.016 120.086 119.914 0.260 0.000 2.343 130 V HA -0.222 3.898 4.120 0.000 0.000 0.247 130 V C 1.850 178.212 176.094 0.448 0.000 1.051 130 V CA 1.596 64.104 62.300 0.346 0.000 1.036 130 V CB -0.550 31.551 31.823 0.464 0.000 0.654 130 V HN 0.400 nan 8.190 nan 0.000 0.451 131 W N -0.161 121.269 121.300 0.217 0.000 2.363 131 W HA -0.082 4.578 4.660 0.000 0.000 0.296 131 W C 2.437 179.072 176.519 0.194 0.000 1.212 131 W CA 1.056 58.535 57.345 0.222 0.000 1.260 131 W CB -1.291 28.345 29.460 0.293 0.000 1.131 131 W HN 0.043 nan 8.180 nan 0.000 0.530 132 V N 0.419 120.538 119.914 0.341 0.000 2.261 132 V HA -0.302 3.818 4.120 0.000 0.000 0.246 132 V C 2.512 178.698 176.094 0.152 0.000 1.047 132 V CA 2.275 64.688 62.300 0.189 0.000 1.015 132 V CB -0.949 30.943 31.823 0.116 0.000 0.642 132 V HN 0.116 nan 8.190 nan 0.000 0.446 133 R N -0.099 120.487 120.500 0.142 0.000 2.083 133 R HA -0.172 4.168 4.340 0.000 0.000 0.237 133 R C 2.180 178.520 176.300 0.067 0.000 1.137 133 R CA 1.692 57.849 56.100 0.095 0.000 0.951 133 R CB -0.109 30.248 30.300 0.095 0.000 0.851 133 R HN 0.484 nan 8.270 nan 0.000 0.434 134 E N 0.157 120.397 120.200 0.067 0.000 2.371 134 E HA -0.090 4.261 4.350 0.000 0.000 0.194 134 E C 0.177 176.731 176.600 -0.077 0.000 1.012 134 E CA 0.170 56.561 56.400 -0.015 0.000 0.860 134 E CB -0.319 29.351 29.700 -0.050 0.000 0.811 134 E HN 0.295 nan 8.360 nan 0.000 0.502 135 N N 1.242 119.943 118.700 0.002 0.000 2.725 135 N HA -0.236 4.504 4.740 0.000 0.000 0.251 135 N C -0.821 174.382 175.510 -0.512 0.000 1.031 135 N CA 1.128 54.189 53.050 0.019 0.000 0.720 135 N CB -0.836 37.685 38.487 0.057 0.000 0.930 135 N HN 0.383 nan 8.380 nan 0.000 0.543 136 R N -2.419 117.566 120.500 -0.858 0.000 2.728 136 R HA 0.499 4.840 4.340 0.000 0.000 0.274 136 R C -3.273 172.231 176.300 -1.327 0.000 1.032 136 R CA -1.582 53.649 56.100 -1.449 0.000 0.866 136 R CB 0.860 30.698 30.300 -0.769 0.000 1.263 136 R HN -0.088 nan 8.270 nan 0.000 0.475 137 P HA 0.095 nan 4.420 nan 0.000 0.268 137 P C -0.156 176.380 177.300 -1.274 0.000 1.541 137 P CA -0.276 61.776 63.100 -1.747 0.000 1.093 137 P CB 0.734 31.898 31.700 -0.894 0.000 1.551 138 V N 5.199 124.246 119.914 -1.445 0.000 2.470 138 V HA 0.117 4.237 4.120 0.000 0.000 0.276 138 V C 1.346 177.107 176.094 -0.555 0.000 1.040 138 V CA -0.208 61.702 62.300 -0.650 0.000 1.008 138 V CB 0.009 31.667 31.823 -0.275 0.000 0.990 138 V HN 0.441 nan 8.190 nan 0.000 0.477 139 R N 5.141 125.438 120.500 -0.338 0.000 2.389 139 R HA 0.530 4.871 4.340 0.000 0.000 0.295 139 R C -0.583 175.632 176.300 -0.142 0.000 1.075 139 R CA 0.043 56.000 56.100 -0.238 0.000 1.005 139 R CB 0.356 30.593 30.300 -0.105 0.000 0.987 139 R HN 0.697 nan 8.270 nan 0.000 0.452 140 F N 0.000 120.037 119.950 0.145 0.000 2.286 140 F HA 0.000 4.527 4.527 0.000 0.000 0.279 140 F CA 0.000 58.061 58.000 0.101 0.000 1.383 140 F CB 0.000 39.069 39.000 0.114 0.000 1.145 140 F HN 0.000 nan 8.300 nan 0.000 0.574