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 1vh8_1_F DATA FIRST_RESID 0 DATA SEQUENCE SLIRIGHGFD VHAFGEDRPL IIGGVEVPYH TGFIAHSDGD VALHALTDAI DATA SEQUENCE LGAAALGDIG KLFPXXXXXX XNADSRGLLR EAFRQVQEKG YKIGNVDITI DATA SEQUENCE IAQAPKXRPH IDAXRAKIAE DLQCDIEQVN VKATTTEKLG FTGRQEGIAC DATA SEQUENCE EAVALLIRQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.679 174.600 0.131 0.000 1.055 0 S CA 0.000 58.259 58.200 0.098 0.000 1.107 0 S CB 0.000 63.245 63.200 0.075 0.000 0.593 1 L N 0.593 121.877 121.223 0.103 0.000 2.556 1 L HA 0.505 4.845 4.340 0.000 0.000 0.226 1 L C -0.598 176.358 176.870 0.143 0.000 1.089 1 L CA 0.482 55.385 54.840 0.105 0.000 0.864 1 L CB 0.254 42.347 42.059 0.057 0.000 1.067 1 L HN 0.368 nan 8.230 nan 0.000 0.477 2 I N -0.085 120.555 120.570 0.115 0.000 2.499 2 I HA 0.393 4.563 4.170 0.000 0.000 0.288 2 I C -0.460 175.681 176.117 0.041 0.000 1.048 2 I CA -0.290 61.058 61.300 0.080 0.000 1.062 2 I CB 1.748 39.777 38.000 0.048 0.000 1.238 2 I HN -0.115 nan 8.210 nan 0.000 0.426 3 R N 5.684 126.170 120.500 -0.025 0.000 2.686 3 R HA 0.616 4.956 4.340 0.000 0.000 0.286 3 R C -1.119 175.133 176.300 -0.080 0.000 0.969 3 R CA -0.809 55.230 56.100 -0.102 0.000 0.898 3 R CB 2.572 32.684 30.300 -0.312 0.000 1.183 3 R HN 0.625 nan 8.270 nan 0.000 0.456 4 I N 0.697 121.236 120.570 -0.052 0.000 2.493 4 I HA 0.693 4.863 4.170 0.000 0.000 0.298 4 I C -0.334 175.773 176.117 -0.017 0.000 0.998 4 I CA -0.395 60.891 61.300 -0.023 0.000 1.137 4 I CB 2.000 39.999 38.000 -0.001 0.000 1.310 4 I HN 0.658 nan 8.210 nan 0.000 0.445 5 G N 5.087 113.891 108.800 0.007 0.000 2.660 5 G HA2 0.411 4.371 3.960 0.000 0.000 0.294 5 G HA3 0.411 4.371 3.960 0.000 0.000 0.294 5 G C -2.085 172.874 174.900 0.099 0.000 1.369 5 G CA -0.312 44.807 45.100 0.032 0.000 0.912 5 G HN 0.706 nan 8.290 nan 0.000 0.479 6 H N -0.351 118.724 119.070 0.009 0.000 2.806 6 H HA 0.733 5.289 4.556 0.000 0.000 0.367 6 H C -0.852 174.508 175.328 0.053 0.000 1.136 6 H CA -0.283 55.784 56.048 0.031 0.000 1.178 6 H CB 2.097 31.875 29.762 0.028 0.000 1.718 6 H HN 0.915 nan 8.280 nan 0.000 0.540 7 G N 2.820 111.264 108.800 -0.592 0.000 2.620 7 G HA2 0.477 4.438 3.960 0.000 0.000 0.301 7 G HA3 0.477 4.438 3.960 0.000 0.000 0.301 7 G C -2.302 172.413 174.900 -0.308 0.000 1.347 7 G CA -0.603 44.316 45.100 -0.302 0.000 0.971 7 G HN 0.390 nan 8.290 nan 0.000 0.488 8 F N 1.338 121.187 119.950 -0.169 0.000 2.574 8 F HA 0.665 5.192 4.527 0.000 0.000 0.313 8 F C -1.400 174.409 175.800 0.014 0.000 1.130 8 F CA -0.845 57.125 58.000 -0.051 0.000 0.936 8 F CB 2.260 41.309 39.000 0.081 0.000 1.219 8 F HN 0.401 nan 8.300 nan 0.000 0.445 9 D N 3.673 123.572 120.400 -0.835 0.000 2.609 9 D HA 0.622 5.262 4.640 0.000 0.000 0.239 9 D C -1.578 174.352 176.300 -0.617 0.000 1.229 9 D CA -0.226 53.430 54.000 -0.572 0.000 0.808 9 D CB 2.991 43.690 40.800 -0.169 0.000 1.448 9 D HN 0.334 nan 8.370 nan 0.000 0.433 10 V N 0.799 120.511 119.914 -0.337 0.000 2.841 10 V HA 0.322 4.442 4.120 0.000 0.000 0.310 10 V C -1.113 174.917 176.094 -0.107 0.000 1.090 10 V CA -0.670 61.499 62.300 -0.217 0.000 0.930 10 V CB 2.297 33.978 31.823 -0.237 0.000 1.014 10 V HN 0.587 nan 8.190 nan 0.000 0.425 11 H N 2.707 121.668 119.070 -0.182 0.000 2.708 11 H HA 0.766 5.322 4.556 0.000 0.000 0.320 11 H C -0.166 174.973 175.328 -0.316 0.000 0.991 11 H CA 0.066 56.015 56.048 -0.164 0.000 1.243 11 H CB 1.349 31.085 29.762 -0.043 0.000 1.446 11 H HN 0.944 nan 8.280 nan 0.000 0.502 12 A N 5.059 127.384 122.820 -0.825 0.000 2.328 12 A HA 0.395 4.715 4.320 0.000 0.000 0.284 12 A C -0.748 176.472 177.584 -0.607 0.000 1.160 12 A CA -0.484 51.148 52.037 -0.676 0.000 0.818 12 A CB -0.278 18.425 19.000 -0.496 0.000 1.087 12 A HN 0.564 nan 8.150 nan 0.000 0.504 13 F N 1.704 121.513 119.950 -0.236 0.000 2.518 13 F HA 0.462 4.989 4.527 0.000 0.000 0.359 13 F C 1.213 177.005 175.800 -0.014 0.000 1.118 13 F CA 0.534 58.487 58.000 -0.080 0.000 1.287 13 F CB 0.662 39.674 39.000 0.020 0.000 1.132 13 F HN 0.683 nan 8.300 nan 0.000 0.587 14 G N 1.179 110.153 108.800 0.291 0.000 3.140 14 G HA2 0.781 4.741 3.960 0.000 0.000 0.271 14 G HA3 0.781 4.741 3.960 0.000 0.000 0.271 14 G C -1.345 173.629 174.900 0.124 0.000 1.370 14 G CA -0.742 44.449 45.100 0.153 0.000 1.014 14 G HN 0.517 nan 8.290 nan 0.000 0.541 15 E N -0.007 120.188 120.200 -0.008 0.000 2.388 15 E HA 0.322 4.672 4.350 0.000 0.000 0.281 15 E C -2.101 174.554 176.600 0.092 0.000 1.046 15 E CA -0.712 55.727 56.400 0.065 0.000 0.825 15 E CB 1.927 31.647 29.700 0.033 0.000 1.243 15 E HN 0.416 nan 8.360 nan 0.000 0.438 16 D N 0.936 121.420 120.400 0.140 0.000 2.457 16 D HA 0.540 5.180 4.640 0.000 0.000 0.240 16 D C -0.280 176.091 176.300 0.119 0.000 1.041 16 D CA -0.535 53.561 54.000 0.160 0.000 0.861 16 D CB 2.549 43.447 40.800 0.163 0.000 1.394 16 D HN 0.461 nan 8.370 nan 0.000 0.473 17 R N -0.226 120.358 120.500 0.140 0.000 2.668 17 R HA 0.597 4.937 4.340 0.000 0.000 0.272 17 R C -3.204 173.155 176.300 0.098 0.000 1.019 17 R CA -1.600 54.557 56.100 0.095 0.000 0.894 17 R CB 2.273 32.615 30.300 0.069 0.000 1.228 17 R HN 0.073 nan 8.270 nan 0.000 0.460 18 P HA 0.333 nan 4.420 nan 0.000 0.290 18 P C -0.993 176.328 177.300 0.035 0.000 1.276 18 P CA -0.521 62.610 63.100 0.053 0.000 0.808 18 P CB 1.434 33.155 31.700 0.034 0.000 0.966 19 L N 3.250 124.498 121.223 0.041 0.000 2.401 19 L HA 0.549 4.889 4.340 0.000 0.000 0.266 19 L C 0.207 177.088 176.870 0.017 0.000 0.991 19 L CA -1.095 53.753 54.840 0.013 0.000 0.818 19 L CB 2.342 44.405 42.059 0.006 0.000 1.321 19 L HN 0.250 nan 8.230 nan 0.000 0.413 20 I N 4.107 124.679 120.570 0.003 0.000 2.312 20 I HA 0.379 4.549 4.170 0.000 0.000 0.290 20 I C -0.690 175.429 176.117 0.004 0.000 1.008 20 I CA -0.385 60.918 61.300 0.006 0.000 1.226 20 I CB 1.184 39.184 38.000 0.001 0.000 1.371 20 I HN 0.264 nan 8.210 nan 0.000 0.468 21 I N 4.949 125.526 120.570 0.011 0.000 2.499 21 I HA 0.312 4.482 4.170 0.000 0.000 0.288 21 I C 0.872 176.995 176.117 0.010 0.000 1.048 21 I CA -0.649 60.658 61.300 0.011 0.000 1.062 21 I CB 1.149 39.162 38.000 0.022 0.000 1.238 21 I HN 0.837 nan 8.210 nan 0.000 0.426 22 G N 4.392 113.196 108.800 0.007 0.000 2.305 22 G HA2 -0.094 3.866 3.960 0.000 0.000 0.287 22 G HA3 -0.094 3.866 3.960 0.000 0.000 0.287 22 G C 1.066 175.969 174.900 0.005 0.000 1.036 22 G CA 0.852 45.956 45.100 0.006 0.000 0.887 22 G HN 1.806 nan 8.290 nan 0.000 0.505 23 G N -3.265 105.538 108.800 0.005 0.000 2.166 23 G HA2 -0.017 3.943 3.960 0.000 0.000 0.260 23 G HA3 -0.017 3.943 3.960 0.000 0.000 0.260 23 G C 0.348 175.252 174.900 0.006 0.000 0.986 23 G CA 0.775 45.877 45.100 0.004 0.000 0.683 23 G HN 1.692 nan 8.290 nan 0.000 0.527 24 V N 0.081 120.000 119.914 0.008 0.000 2.604 24 V HA 0.565 4.685 4.120 0.000 0.000 0.305 24 V C 0.291 176.393 176.094 0.015 0.000 1.043 24 V CA -0.796 61.510 62.300 0.011 0.000 0.888 24 V CB 1.989 33.819 31.823 0.011 0.000 0.995 24 V HN 0.422 nan 8.190 nan 0.000 0.429 25 E N 3.249 123.458 120.200 0.016 0.000 2.259 25 E HA 0.570 4.920 4.350 0.000 0.000 0.281 25 E C -0.959 175.658 176.600 0.028 0.000 1.027 25 E CA -0.412 56.000 56.400 0.021 0.000 0.838 25 E CB 1.566 31.277 29.700 0.019 0.000 1.066 25 E HN 0.632 nan 8.360 nan 0.000 0.401 26 V N 2.023 121.962 119.914 0.041 0.000 2.841 26 V HA 0.658 4.778 4.120 0.000 0.000 0.310 26 V C -2.659 173.482 176.094 0.077 0.000 1.090 26 V CA -2.353 59.978 62.300 0.052 0.000 0.930 26 V CB 1.499 33.357 31.823 0.057 0.000 1.014 26 V HN 0.643 nan 8.190 nan 0.000 0.425 27 P HA 0.305 nan 4.420 nan 0.000 0.278 27 P C -1.767 175.624 177.300 0.152 0.000 1.238 27 P CA 0.016 63.175 63.100 0.098 0.000 0.794 27 P CB 0.897 32.634 31.700 0.062 0.000 0.955 28 Y N 1.911 122.238 120.300 0.046 0.000 2.326 28 Y HA 0.359 4.909 4.550 0.000 0.000 0.329 28 Y C -0.559 175.391 175.900 0.083 0.000 0.973 28 Y CA -0.952 57.178 58.100 0.050 0.000 1.162 28 Y CB 1.073 39.547 38.460 0.023 0.000 1.147 28 Y HN 0.430 nan 8.280 nan 0.000 0.456 29 H N 3.594 122.465 119.070 -0.331 0.000 2.562 29 H HA 0.492 5.048 4.556 0.000 0.000 0.314 29 H C -0.803 174.376 175.328 -0.248 0.000 1.079 29 H CA 0.048 55.977 56.048 -0.198 0.000 1.349 29 H CB 1.079 30.735 29.762 -0.177 0.000 1.432 29 H HN 0.685 nan 8.280 nan 0.000 0.479 30 T N 4.331 118.570 114.554 -0.526 0.000 2.824 30 T HA 0.582 4.932 4.350 0.000 0.000 0.280 30 T C -0.025 174.346 174.700 -0.549 0.000 0.995 30 T CA 0.262 62.171 62.100 -0.318 0.000 1.009 30 T CB 1.049 69.894 68.868 -0.038 0.000 0.955 30 T HN 1.081 nan 8.240 nan 0.000 0.452 31 G N 2.445 111.070 108.800 -0.291 0.000 2.660 31 G HA2 -0.111 3.849 3.960 0.000 0.000 0.247 31 G HA3 -0.111 3.849 3.960 0.000 0.000 0.247 31 G C -0.567 174.313 174.900 -0.033 0.000 1.328 31 G CA -0.963 44.052 45.100 -0.141 0.000 0.884 31 G HN 0.756 nan 8.290 nan 0.000 0.531 32 F N 0.844 120.771 119.950 -0.039 0.000 2.608 32 F HA 0.355 4.882 4.527 -0.000 0.000 0.380 32 F C 1.414 177.313 175.800 0.165 0.000 1.083 32 F CA -0.498 57.494 58.000 -0.013 0.000 1.266 32 F CB 0.297 39.226 39.000 -0.120 0.000 1.076 32 F HN 0.391 nan 8.300 nan 0.000 0.574 33 I N 6.626 126.861 120.570 -0.559 0.000 2.587 33 I HA 0.039 4.209 4.170 0.000 0.000 0.284 33 I C 0.820 176.731 176.117 -0.343 0.000 1.134 33 I CA -0.187 60.877 61.300 -0.394 0.000 1.410 33 I CB -0.574 37.154 38.000 -0.453 0.000 1.392 33 I HN 0.651 nan 8.210 nan 0.000 0.545 34 A N 6.980 129.674 122.820 -0.210 0.000 2.540 34 A HA 0.069 4.389 4.320 0.000 0.000 0.239 34 A C 0.824 178.469 177.584 0.102 0.000 1.061 34 A CA 0.343 52.405 52.037 0.042 0.000 0.758 34 A CB -0.392 18.599 19.000 -0.016 0.000 0.991 34 A HN 0.990 nan 8.150 nan 0.000 0.502 35 H N -0.133 118.988 119.070 0.084 0.000 3.650 35 H HA 0.424 4.980 4.556 0.000 0.000 0.260 35 H C 0.111 175.479 175.328 0.068 0.000 1.194 35 H CA 0.204 56.282 56.048 0.050 0.000 1.135 35 H CB 0.072 29.873 29.762 0.065 0.000 1.612 35 H HN 0.821 nan 8.280 nan 0.000 0.703 36 S N 0.494 116.315 115.700 0.202 0.000 2.727 36 S HA 0.074 4.544 4.470 0.000 0.000 0.278 36 S C -0.466 174.202 174.600 0.113 0.000 1.186 36 S CA -0.208 58.038 58.200 0.076 0.000 0.836 36 S CB 1.503 64.702 63.200 -0.002 0.000 1.186 36 S HN 0.201 nan 8.310 nan 0.000 0.499 37 D N -0.324 120.114 120.400 0.063 0.000 2.349 37 D HA 0.265 4.905 4.640 0.000 0.000 0.224 37 D C 1.433 177.666 176.300 -0.112 0.000 1.029 37 D CA 0.767 54.761 54.000 -0.010 0.000 0.879 37 D CB -0.802 39.977 40.800 -0.036 0.000 0.906 37 D HN 1.631 nan 8.370 nan 0.000 0.528 38 G N 0.603 109.344 108.800 -0.098 0.000 2.153 38 G HA2 -0.291 3.669 3.960 0.000 0.000 0.252 38 G HA3 -0.291 3.669 3.960 0.000 0.000 0.252 38 G C -0.151 174.531 174.900 -0.362 0.000 0.994 38 G CA 0.132 44.973 45.100 -0.431 0.000 0.698 38 G HN 0.497 nan 8.290 nan 0.000 0.521 39 D N 1.022 121.179 120.400 -0.406 0.000 2.455 39 D HA 0.328 4.968 4.640 0.000 0.000 0.234 39 D C 2.074 178.006 176.300 -0.613 0.000 1.224 39 D CA 0.401 54.134 54.000 -0.444 0.000 0.999 39 D CB 0.575 41.144 40.800 -0.386 0.000 1.072 39 D HN 0.535 nan 8.370 nan 0.000 0.514 40 V N 2.669 122.419 119.914 -0.273 0.000 2.490 40 V HA -0.171 3.949 4.120 0.000 0.000 0.250 40 V C 2.180 178.193 176.094 -0.135 0.000 1.061 40 V CA 1.574 63.792 62.300 -0.136 0.000 1.064 40 V CB -0.975 30.815 31.823 -0.055 0.000 0.670 40 V HN 0.414 nan 8.190 nan 0.000 0.461 41 A N 0.822 123.560 122.820 -0.136 0.000 1.902 41 A HA -0.002 4.318 4.320 0.000 0.000 0.217 41 A C 2.263 179.789 177.584 -0.097 0.000 1.181 41 A CA 2.145 54.126 52.037 -0.094 0.000 0.623 41 A CB -0.592 18.363 19.000 -0.074 0.000 0.818 41 A HN 0.582 nan 8.150 nan 0.000 0.443 42 L N -1.684 119.445 121.223 -0.156 0.000 2.179 42 L HA -0.074 4.266 4.340 0.000 0.000 0.208 42 L C 2.579 179.430 176.870 -0.033 0.000 1.096 42 L CA 0.744 55.518 54.840 -0.110 0.000 0.779 42 L CB -0.783 41.196 42.059 -0.134 0.000 0.922 42 L HN 0.404 nan 8.230 nan 0.000 0.443 43 H N 0.442 119.478 119.070 -0.058 0.000 2.290 43 H HA -0.096 4.460 4.556 0.000 0.000 0.298 43 H C 2.334 177.622 175.328 -0.067 0.000 1.087 43 H CA 1.441 57.451 56.048 -0.063 0.000 1.291 43 H CB -0.423 29.292 29.762 -0.079 0.000 1.369 43 H HN 0.302 nan 8.280 nan 0.000 0.492 44 A N 1.005 123.852 122.820 0.045 0.000 1.902 44 A HA -0.134 4.186 4.320 0.000 0.000 0.217 44 A C 2.559 180.123 177.584 -0.033 0.000 1.181 44 A CA 1.583 53.603 52.037 -0.028 0.000 0.623 44 A CB -0.864 18.093 19.000 -0.071 0.000 0.818 44 A HN 0.305 nan 8.150 nan 0.000 0.443 45 L N -0.196 121.014 121.223 -0.022 0.000 2.017 45 L HA -0.118 4.222 4.340 0.000 0.000 0.208 45 L C 2.457 179.327 176.870 0.002 0.000 1.073 45 L CA 2.854 57.684 54.840 -0.017 0.000 0.745 45 L CB -1.136 40.913 42.059 -0.017 0.000 0.894 45 L HN 0.378 nan 8.230 nan 0.000 0.432 46 T N -0.424 114.142 114.554 0.019 0.000 2.684 46 T HA -0.191 4.159 4.350 0.000 0.000 0.267 46 T C 1.563 176.271 174.700 0.013 0.000 1.036 46 T CA 1.638 63.755 62.100 0.029 0.000 1.148 46 T CB -0.406 68.493 68.868 0.051 0.000 0.863 46 T HN 0.405 nan 8.240 nan 0.000 0.436 47 D N 1.054 121.459 120.400 0.009 0.000 2.123 47 D HA -0.040 4.600 4.640 0.000 0.000 0.196 47 D C 2.374 178.674 176.300 -0.001 0.000 0.992 47 D CA 1.290 55.291 54.000 0.003 0.000 0.833 47 D CB -0.413 40.391 40.800 0.005 0.000 0.954 47 D HN 0.400 nan 8.370 nan 0.000 0.455 48 A N 0.720 123.529 122.820 -0.017 0.000 1.877 48 A HA -0.150 4.170 4.320 0.000 0.000 0.216 48 A C 2.419 179.998 177.584 -0.007 0.000 1.186 48 A CA 0.963 52.992 52.037 -0.014 0.000 0.620 48 A CB -0.742 18.237 19.000 -0.034 0.000 0.822 48 A HN 0.198 nan 8.150 nan 0.000 0.443 49 I N -0.364 120.204 120.570 -0.003 0.000 2.226 49 I HA -0.254 3.916 4.170 0.000 0.000 0.245 49 I C 2.349 178.451 176.117 -0.025 0.000 1.100 49 I CA 1.120 62.419 61.300 -0.001 0.000 1.374 49 I CB -0.224 37.801 38.000 0.042 0.000 1.057 49 I HN 0.298 nan 8.210 nan 0.000 0.413 50 L N -0.024 121.189 121.223 -0.016 0.000 2.093 50 L HA -0.095 4.245 4.340 0.000 0.000 0.208 50 L C 2.606 179.458 176.870 -0.030 0.000 1.085 50 L CA 1.355 56.178 54.840 -0.027 0.000 0.755 50 L CB -1.019 41.027 42.059 -0.022 0.000 0.904 50 L HN 0.315 nan 8.230 nan 0.000 0.435 51 G N -0.441 108.349 108.800 -0.016 0.000 2.408 51 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 51 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 51 G C 1.792 176.672 174.900 -0.033 0.000 1.150 51 G CA 0.734 45.830 45.100 -0.006 0.000 0.776 51 G HN 0.440 nan 8.290 nan 0.000 0.542 52 A N 1.261 124.045 122.820 -0.061 0.000 1.883 52 A HA 0.263 4.583 4.320 0.000 0.000 0.217 52 A C 2.617 180.084 177.584 -0.195 0.000 1.186 52 A CA 2.185 54.151 52.037 -0.118 0.000 0.624 52 A CB -0.705 18.209 19.000 -0.143 0.000 0.822 52 A HN 0.855 nan 8.150 nan 0.000 0.444 53 A N -1.689 121.001 122.820 -0.216 0.000 2.259 53 A HA 0.487 4.807 4.320 0.000 0.000 0.208 53 A C 1.330 178.876 177.584 -0.064 0.000 1.201 53 A CA 1.097 53.003 52.037 -0.218 0.000 0.824 53 A CB -1.154 17.752 19.000 -0.156 0.000 0.838 53 A HN 2.108 nan 8.150 nan 0.000 0.485 54 A N -1.345 121.443 122.820 -0.052 0.000 2.791 54 A HA -0.151 4.169 4.320 0.000 0.000 0.292 54 A C 0.566 178.144 177.584 -0.009 0.000 1.487 54 A CA 1.127 53.153 52.037 -0.018 0.000 0.760 54 A CB -2.326 16.672 19.000 -0.003 0.000 1.031 54 A HN 0.678 nan 8.150 nan 0.000 0.503 55 L N -1.077 120.136 121.223 -0.017 0.000 2.848 55 L HA 0.462 4.802 4.340 0.000 0.000 0.240 55 L C 1.754 178.613 176.870 -0.017 0.000 1.232 55 L CA 0.418 55.248 54.840 -0.017 0.000 1.031 55 L CB -0.501 41.542 42.059 -0.027 0.000 1.338 55 L HN 1.377 nan 8.230 nan 0.000 0.509 56 G N 1.777 110.572 108.800 -0.008 0.000 2.652 56 G HA2 -0.320 3.640 3.960 0.000 0.000 0.278 56 G HA3 -0.320 3.640 3.960 0.000 0.000 0.278 56 G C -0.438 174.463 174.900 0.000 0.000 1.263 56 G CA 0.312 45.411 45.100 -0.002 0.000 0.966 56 G HN 0.567 nan 8.290 nan 0.000 0.544 57 D N -1.943 118.454 120.400 -0.006 0.000 2.692 57 D HA 0.511 5.151 4.640 0.000 0.000 0.290 57 D C 0.999 177.287 176.300 -0.019 0.000 1.281 57 D CA -0.058 53.939 54.000 -0.005 0.000 0.804 57 D CB 0.289 41.094 40.800 0.009 0.000 1.331 57 D HN 0.923 nan 8.370 nan 0.000 0.432 58 I N 0.369 120.925 120.570 -0.024 0.000 2.290 58 I HA -0.206 3.964 4.170 0.000 0.000 0.253 58 I C 1.978 178.076 176.117 -0.033 0.000 1.112 58 I CA 2.305 63.584 61.300 -0.036 0.000 1.377 58 I CB -0.238 37.729 38.000 -0.055 0.000 1.060 58 I HN 0.664 nan 8.210 nan 0.000 0.428 59 G N -0.471 108.315 108.800 -0.023 0.000 2.470 59 G HA2 -0.212 3.748 3.960 0.000 0.000 0.220 59 G HA3 -0.212 3.748 3.960 0.000 0.000 0.220 59 G C 1.749 176.653 174.900 0.007 0.000 1.121 59 G CA 0.651 45.749 45.100 -0.004 0.000 0.766 59 G HN 0.305 nan 8.290 nan 0.000 0.553 60 K N -0.275 120.119 120.400 -0.011 0.000 2.356 60 K HA 0.352 4.672 4.320 0.000 0.000 0.195 60 K C 2.474 179.044 176.600 -0.050 0.000 1.037 60 K CA -0.067 56.211 56.287 -0.015 0.000 1.014 60 K CB -0.206 32.282 32.500 -0.019 0.000 0.815 60 K HN 0.410 nan 8.250 nan 0.000 0.507 61 L N -0.689 120.478 121.223 -0.094 0.000 1.997 61 L HA -0.164 4.176 4.340 0.000 0.000 0.227 61 L C 0.695 177.345 176.870 -0.367 0.000 1.087 61 L CA 1.680 56.367 54.840 -0.256 0.000 0.797 61 L CB -0.323 41.563 42.059 -0.288 0.000 0.902 61 L HN 0.254 nan 8.230 nan 0.000 0.441 62 F N 0.655 120.603 119.950 -0.003 0.000 2.318 62 F HA 0.306 4.833 4.527 -0.000 0.000 0.356 62 F C -1.006 174.793 175.800 -0.002 0.000 1.109 62 F CA -2.442 55.557 58.000 -0.002 0.000 1.234 62 F CB -0.408 38.590 39.000 -0.003 0.000 1.545 62 F HN 0.058 nan 8.300 nan 0.000 0.534 72 A N 0.285 123.113 122.820 0.014 0.000 1.909 72 A HA 0.196 4.516 4.320 0.000 0.000 0.210 72 A C 0.416 178.022 177.584 0.036 0.000 1.273 72 A CA 0.719 52.768 52.037 0.020 0.000 0.654 72 A CB -0.419 18.583 19.000 0.005 0.000 0.945 72 A HN 0.213 nan 8.150 nan 0.000 0.471 73 D N -0.210 120.207 120.400 0.028 0.000 2.417 73 D HA 0.303 4.943 4.640 0.000 0.000 0.250 73 D C 0.900 177.227 176.300 0.046 0.000 1.166 73 D CA 0.425 54.440 54.000 0.023 0.000 0.881 73 D CB 0.938 41.748 40.800 0.016 0.000 1.164 73 D HN 0.138 nan 8.370 nan 0.000 0.467 74 S N 3.178 118.892 115.700 0.024 0.000 2.453 74 S HA -0.068 4.402 4.470 0.000 0.000 0.231 74 S C 1.753 176.368 174.600 0.025 0.000 1.005 74 S CA 0.442 58.663 58.200 0.035 0.000 0.949 74 S CB 0.011 63.149 63.200 -0.103 0.000 0.774 74 S HN 0.525 nan 8.310 nan 0.000 0.510 75 R N 0.789 121.293 120.500 0.007 0.000 2.115 75 R HA -0.006 4.334 4.340 0.000 0.000 0.230 75 R C 2.579 178.904 176.300 0.042 0.000 1.111 75 R CA 1.065 57.171 56.100 0.010 0.000 0.976 75 R CB -0.564 29.734 30.300 -0.003 0.000 0.870 75 R HN 0.458 nan 8.270 nan 0.000 0.445 76 G N 1.205 110.042 108.800 0.061 0.000 2.404 76 G HA2 -0.201 3.759 3.960 0.000 0.000 0.215 76 G HA3 -0.201 3.759 3.960 0.000 0.000 0.215 76 G C 1.441 176.415 174.900 0.123 0.000 1.174 76 G CA 0.251 45.409 45.100 0.096 0.000 0.780 76 G HN 0.100 nan 8.290 nan 0.000 0.537 77 L N -0.219 121.081 121.223 0.129 0.000 2.042 77 L HA -0.085 4.255 4.340 0.000 0.000 0.210 77 L C 2.727 179.639 176.870 0.069 0.000 1.076 77 L CA 0.757 55.668 54.840 0.117 0.000 0.749 77 L CB -0.423 41.713 42.059 0.128 0.000 0.893 77 L HN 0.258 nan 8.230 nan 0.000 0.432 78 L N -0.146 121.118 121.223 0.068 0.000 2.017 78 L HA -0.196 4.144 4.340 0.000 0.000 0.208 78 L C 2.712 179.635 176.870 0.088 0.000 1.073 78 L CA 1.716 56.592 54.840 0.060 0.000 0.745 78 L CB -0.503 41.576 42.059 0.033 0.000 0.894 78 L HN 0.071 nan 8.230 nan 0.000 0.432 79 R N -0.613 119.939 120.500 0.088 0.000 2.096 79 R HA -0.199 4.141 4.340 0.000 0.000 0.235 79 R C 2.211 178.587 176.300 0.127 0.000 1.127 79 R CA 1.391 57.566 56.100 0.125 0.000 0.968 79 R CB -0.317 30.041 30.300 0.097 0.000 0.861 79 R HN 0.454 nan 8.270 nan 0.000 0.440 80 E N 1.036 121.275 120.200 0.066 0.000 2.051 80 E HA -0.160 4.190 4.350 0.000 0.000 0.192 80 E C 1.764 178.336 176.600 -0.047 0.000 0.991 80 E CA 1.758 58.145 56.400 -0.022 0.000 0.799 80 E CB -0.182 29.428 29.700 -0.151 0.000 0.748 80 E HN 0.297 nan 8.360 nan 0.000 0.449 81 A N -0.106 122.703 122.820 -0.018 0.000 1.902 81 A HA -0.125 4.195 4.320 0.000 0.000 0.217 81 A C 2.266 179.866 177.584 0.028 0.000 1.181 81 A CA 1.464 53.493 52.037 -0.013 0.000 0.623 81 A CB -1.015 17.992 19.000 0.011 0.000 0.818 81 A HN 0.505 nan 8.150 nan 0.000 0.443 82 F N 0.382 120.321 119.950 -0.019 0.000 2.113 82 F HA -0.131 4.396 4.527 0.000 0.000 0.297 82 F C 2.415 178.218 175.800 0.004 0.000 1.103 82 F CA 1.750 59.749 58.000 -0.001 0.000 1.248 82 F CB -0.160 38.842 39.000 0.004 0.000 0.999 82 F HN 0.083 nan 8.300 nan 0.000 0.475 83 R N 0.058 120.497 120.500 -0.102 0.000 2.091 83 R HA -0.220 4.120 4.340 0.000 0.000 0.238 83 R C 2.337 178.510 176.300 -0.211 0.000 1.136 83 R CA 1.995 57.988 56.100 -0.179 0.000 0.959 83 R CB -0.608 29.680 30.300 -0.021 0.000 0.856 83 R HN 0.470 nan 8.270 nan 0.000 0.437 84 Q N -0.102 119.609 119.800 -0.149 0.000 2.124 84 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 84 Q C 2.098 178.027 176.000 -0.119 0.000 0.977 84 Q CA 1.214 56.945 55.803 -0.120 0.000 0.850 84 Q CB 0.175 28.851 28.738 -0.104 0.000 0.901 84 Q HN 0.183 nan 8.270 nan 0.000 0.429 85 V N 0.417 120.233 119.914 -0.162 0.000 2.453 85 V HA -0.257 3.863 4.120 0.000 0.000 0.247 85 V C 2.210 178.216 176.094 -0.146 0.000 1.048 85 V CA 1.793 64.034 62.300 -0.098 0.000 1.049 85 V CB -0.374 31.390 31.823 -0.099 0.000 0.672 85 V HN 0.409 nan 8.190 nan 0.000 0.457 86 Q N -0.329 119.226 119.800 -0.409 0.000 2.084 86 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 86 Q C 2.171 178.055 176.000 -0.193 0.000 0.978 86 Q CA 1.502 57.077 55.803 -0.381 0.000 0.844 86 Q CB -0.047 28.347 28.738 -0.573 0.000 0.898 86 Q HN 0.558 nan 8.270 nan 0.000 0.426 87 E N 0.342 120.446 120.200 -0.159 0.000 2.333 87 E HA -0.146 4.204 4.350 0.000 0.000 0.198 87 E C 1.000 177.548 176.600 -0.087 0.000 1.007 87 E CA 0.898 57.237 56.400 -0.102 0.000 0.845 87 E CB 0.131 29.783 29.700 -0.080 0.000 0.766 87 E HN 0.328 nan 8.360 nan 0.000 0.507 88 K N -0.752 119.601 120.400 -0.079 0.000 2.372 88 K HA 0.129 4.449 4.320 0.000 0.000 0.200 88 K C 0.712 177.167 176.600 -0.240 0.000 1.022 88 K CA 0.427 56.664 56.287 -0.084 0.000 1.125 88 K CB 0.894 33.420 32.500 0.043 0.000 0.855 88 K HN 0.136 nan 8.250 nan 0.000 0.524 89 G N 1.053 109.720 108.800 -0.222 0.000 2.132 89 G HA2 -0.278 3.682 3.960 0.000 0.000 0.228 89 G HA3 -0.278 3.682 3.960 0.000 0.000 0.228 89 G C -0.411 174.267 174.900 -0.370 0.000 1.000 89 G CA -0.171 44.757 45.100 -0.287 0.000 0.693 89 G HN 0.273 nan 8.290 nan 0.000 0.515 90 Y N -0.230 120.025 120.300 -0.075 0.000 2.496 90 Y HA 0.723 5.273 4.550 -0.000 0.000 0.331 90 Y C 0.608 176.488 175.900 -0.033 0.000 1.140 90 Y CA -0.560 57.513 58.100 -0.046 0.000 1.166 90 Y CB 1.708 40.142 38.460 -0.044 0.000 1.249 90 Y HN 0.135 nan 8.280 nan 0.000 0.479 91 K N 1.256 121.803 120.400 0.246 0.000 2.482 91 K HA 0.484 4.804 4.320 0.000 0.000 0.257 91 K C -1.724 175.022 176.600 0.243 0.000 0.969 91 K CA -0.947 55.487 56.287 0.245 0.000 0.842 91 K CB 1.523 34.127 32.500 0.174 0.000 1.359 91 K HN 0.528 nan 8.250 nan 0.000 0.441 92 I N 3.001 123.731 120.570 0.266 0.000 2.533 92 I HA 0.084 4.254 4.170 0.000 0.000 0.284 92 I C 1.186 177.361 176.117 0.096 0.000 1.109 92 I CA 0.655 62.051 61.300 0.159 0.000 1.412 92 I CB 1.178 39.239 38.000 0.102 0.000 1.396 92 I HN 0.892 nan 8.210 nan 0.000 0.543 93 G N 6.203 115.047 108.800 0.073 0.000 2.572 93 G HA2 -0.001 3.959 3.960 0.000 0.000 0.214 93 G HA3 -0.001 3.959 3.960 0.000 0.000 0.214 93 G C 0.366 175.287 174.900 0.035 0.000 1.246 93 G CA 0.352 45.483 45.100 0.053 0.000 0.835 93 G HN 0.661 nan 8.290 nan 0.000 0.551 94 N N -1.930 116.786 118.700 0.028 0.000 2.710 94 N HA 0.412 5.152 4.740 0.000 0.000 0.257 94 N C -2.268 173.250 175.510 0.014 0.000 1.327 94 N CA -0.446 52.614 53.050 0.016 0.000 0.861 94 N CB 2.141 40.637 38.487 0.014 0.000 1.532 94 N HN 0.116 nan 8.380 nan 0.000 0.499 95 V N 0.390 120.308 119.914 0.006 0.000 2.789 95 V HA 0.467 4.587 4.120 0.000 0.000 0.311 95 V C -1.393 174.702 176.094 0.002 0.000 1.073 95 V CA -0.450 61.852 62.300 0.004 0.000 0.921 95 V CB 1.928 33.749 31.823 -0.003 0.000 1.009 95 V HN 0.869 nan 8.190 nan 0.000 0.426 96 D N 3.467 123.869 120.400 0.005 0.000 2.788 96 D HA 0.602 5.242 4.640 0.000 0.000 0.247 96 D C -1.416 174.887 176.300 0.005 0.000 1.236 96 D CA -0.155 53.848 54.000 0.007 0.000 0.898 96 D CB 1.731 42.539 40.800 0.013 0.000 1.401 96 D HN 0.229 nan 8.370 nan 0.000 0.549 97 I N 1.948 122.519 120.570 0.002 0.000 2.509 97 I HA 0.390 4.560 4.170 0.000 0.000 0.293 97 I C -0.101 176.021 176.117 0.008 0.000 1.020 97 I CA -0.359 60.941 61.300 -0.000 0.000 1.088 97 I CB 2.355 40.348 38.000 -0.011 0.000 1.267 97 I HN 0.246 nan 8.210 nan 0.000 0.430 98 T N 6.789 121.352 114.554 0.016 0.000 2.864 98 T HA 0.582 4.932 4.350 0.000 0.000 0.310 98 T C -0.030 174.685 174.700 0.025 0.000 1.040 98 T CA -0.289 61.826 62.100 0.025 0.000 0.977 98 T CB 0.300 69.191 68.868 0.038 0.000 0.976 98 T HN 0.208 nan 8.240 nan 0.000 0.459 99 I N 3.910 124.490 120.570 0.017 0.000 2.371 99 I HA 0.361 4.531 4.170 0.000 0.000 0.290 99 I C 0.003 176.132 176.117 0.020 0.000 1.028 99 I CA -0.494 60.814 61.300 0.014 0.000 1.345 99 I CB 0.835 38.842 38.000 0.012 0.000 1.407 99 I HN 0.485 nan 8.210 nan 0.000 0.501 100 I N 6.823 127.405 120.570 0.019 0.000 2.359 100 I HA 0.615 4.785 4.170 0.000 0.000 0.284 100 I C -0.050 176.066 176.117 -0.001 0.000 1.018 100 I CA -0.156 61.148 61.300 0.007 0.000 1.173 100 I CB 1.040 39.044 38.000 0.008 0.000 1.326 100 I HN 0.641 nan 8.210 nan 0.000 0.462 101 A N 4.624 127.451 122.820 0.012 0.000 2.566 101 A HA 0.524 4.844 4.320 0.000 0.000 0.297 101 A C -0.715 176.894 177.584 0.043 0.000 1.059 101 A CA -0.583 51.477 52.037 0.039 0.000 0.691 101 A CB 1.758 20.803 19.000 0.075 0.000 1.282 101 A HN 0.505 nan 8.150 nan 0.000 0.401 102 Q N 0.899 120.735 119.800 0.060 0.000 3.170 102 Q HA 0.572 4.912 4.340 0.000 0.000 0.346 102 Q C -0.100 175.942 176.000 0.071 0.000 1.333 102 Q CA 0.635 56.471 55.803 0.055 0.000 0.958 102 Q CB -0.273 28.500 28.738 0.057 0.000 1.600 102 Q HN 1.020 nan 8.270 nan 0.000 0.482 103 A N 1.206 124.065 122.820 0.066 0.000 2.355 103 A HA 0.756 5.076 4.320 0.000 0.000 0.324 103 A C -1.773 175.840 177.584 0.048 0.000 1.117 103 A CA -1.083 50.992 52.037 0.065 0.000 0.785 103 A CB 0.753 19.800 19.000 0.079 0.000 1.254 103 A HN 0.500 nan 8.150 nan 0.000 0.453 104 P HA 0.284 nan 4.420 nan 0.000 0.196 104 P C 0.713 178.035 177.300 0.037 0.000 1.166 104 P CA 0.909 64.029 63.100 0.033 0.000 0.854 104 P CB -0.234 31.483 31.700 0.028 0.000 0.701 108 P HA -0.062 nan 4.420 nan 0.000 0.220 108 P C 0.414 177.561 177.300 -0.256 0.000 1.148 108 P CA 0.987 63.965 63.100 -0.202 0.000 0.803 108 P CB 0.001 31.516 31.700 -0.308 0.000 0.782 109 H N -1.801 117.267 119.070 -0.004 0.000 2.553 109 H HA 0.125 4.681 4.556 0.000 0.000 0.265 109 H C 1.883 177.205 175.328 -0.009 0.000 0.964 109 H CA 0.123 56.167 56.048 -0.007 0.000 1.156 109 H CB -0.013 29.746 29.762 -0.006 0.000 1.411 109 H HN 0.079 nan 8.280 nan 0.000 0.558 110 I N 1.494 122.110 120.570 0.078 0.000 2.074 110 I HA -0.314 3.856 4.170 0.000 0.000 0.238 110 I C 1.844 177.978 176.117 0.028 0.000 1.037 110 I CA 1.528 62.854 61.300 0.043 0.000 1.301 110 I CB -0.789 37.223 38.000 0.020 0.000 1.016 110 I HN 0.150 nan 8.210 nan 0.000 0.400 111 D N 0.917 121.326 120.400 0.015 0.000 2.182 111 D HA -0.047 4.593 4.640 0.000 0.000 0.201 111 D C 1.233 177.540 176.300 0.013 0.000 0.986 111 D CA 1.011 55.015 54.000 0.007 0.000 0.847 111 D CB -0.142 40.657 40.800 -0.002 0.000 0.942 111 D HN 0.373 nan 8.370 nan 0.000 0.467 115 A N 2.197 125.007 122.820 -0.016 0.000 1.865 115 A HA -0.171 4.149 4.320 0.000 0.000 0.217 115 A C 1.797 179.363 177.584 -0.029 0.000 1.191 115 A CA 1.697 53.722 52.037 -0.020 0.000 0.623 115 A CB -0.361 18.632 19.000 -0.012 0.000 0.826 115 A HN 0.195 nan 8.150 nan 0.000 0.444 116 K N -0.575 119.810 120.400 -0.025 0.000 2.063 116 K HA -0.087 4.233 4.320 0.000 0.000 0.208 116 K C 1.833 178.406 176.600 -0.045 0.000 1.048 116 K CA 1.616 57.884 56.287 -0.031 0.000 0.928 116 K CB -0.412 32.072 32.500 -0.026 0.000 0.713 116 K HN 0.548 nan 8.250 nan 0.000 0.442 117 I N 0.992 121.535 120.570 -0.045 0.000 2.286 117 I HA -0.256 3.914 4.170 0.000 0.000 0.248 117 I C 2.486 178.554 176.117 -0.083 0.000 1.115 117 I CA 0.920 62.186 61.300 -0.058 0.000 1.392 117 I CB -0.330 37.642 38.000 -0.047 0.000 1.065 117 I HN 0.149 nan 8.210 nan 0.000 0.418 118 A N 0.551 123.328 122.820 -0.072 0.000 1.930 118 A HA -0.199 4.121 4.320 0.000 0.000 0.217 118 A C 2.195 179.713 177.584 -0.110 0.000 1.175 118 A CA 1.516 53.501 52.037 -0.087 0.000 0.627 118 A CB -0.472 18.493 19.000 -0.058 0.000 0.815 118 A HN 0.436 nan 8.150 nan 0.000 0.443 119 E N 0.101 120.251 120.200 -0.084 0.000 2.017 119 E HA -0.190 4.160 4.350 0.000 0.000 0.193 119 E C 1.473 178.002 176.600 -0.117 0.000 0.997 119 E CA 1.223 57.574 56.400 -0.082 0.000 0.804 119 E CB -0.314 29.356 29.700 -0.051 0.000 0.757 119 E HN 0.506 nan 8.360 nan 0.000 0.448 120 D N 0.623 120.959 120.400 -0.108 0.000 2.221 120 D HA -0.134 4.506 4.640 0.000 0.000 0.204 120 D C 1.759 177.901 176.300 -0.264 0.000 0.982 120 D CA 0.950 54.881 54.000 -0.116 0.000 0.857 120 D CB -0.008 40.754 40.800 -0.065 0.000 0.934 120 D HN 0.183 nan 8.370 nan 0.000 0.475 121 L N -0.054 120.954 121.223 -0.358 0.000 2.607 121 L HA 0.093 4.433 4.340 0.000 0.000 0.228 121 L C 0.108 176.426 176.870 -0.919 0.000 1.123 121 L CA 0.030 54.447 54.840 -0.705 0.000 0.890 121 L CB -0.114 41.722 42.059 -0.371 0.000 1.103 121 L HN -0.077 nan 8.230 nan 0.000 0.468 122 Q N 0.128 119.615 119.800 -0.521 0.000 2.452 122 Q HA -0.228 4.112 4.340 0.000 0.000 0.318 122 Q C -0.128 175.746 176.000 -0.210 0.000 1.386 122 Q CA 0.632 56.246 55.803 -0.315 0.000 0.872 122 Q CB -2.166 26.411 28.738 -0.269 0.000 1.151 122 Q HN 0.723 nan 8.270 nan 0.000 0.417 123 C N -3.463 115.735 119.300 -0.169 0.000 3.336 123 C HA 0.743 5.203 4.460 0.000 0.000 0.352 123 C C -0.159 174.793 174.990 -0.063 0.000 1.567 123 C CA -1.015 57.949 59.018 -0.090 0.000 1.328 123 C CB 1.701 29.390 27.740 -0.085 0.000 1.922 123 C HN 0.434 nan 8.230 nan 0.000 0.439 124 D N -0.398 119.980 120.400 -0.037 0.000 2.255 124 D HA 0.324 4.964 4.640 0.000 0.000 0.249 124 D C 0.904 177.187 176.300 -0.029 0.000 1.078 124 D CA -0.467 53.517 54.000 -0.028 0.000 0.896 124 D CB 0.946 41.738 40.800 -0.015 0.000 1.194 124 D HN 0.597 nan 8.370 nan 0.000 0.429 125 I N 2.155 122.709 120.570 -0.026 0.000 2.657 125 I HA -0.141 4.029 4.170 0.000 0.000 0.261 125 I C 1.619 177.727 176.117 -0.016 0.000 1.212 125 I CA 0.985 62.271 61.300 -0.023 0.000 1.453 125 I CB 0.130 38.118 38.000 -0.019 0.000 1.092 125 I HN 0.520 nan 8.210 nan 0.000 0.452 126 E N 0.740 120.932 120.200 -0.013 0.000 2.481 126 E HA -0.163 4.187 4.350 0.000 0.000 0.195 126 E C 1.355 177.951 176.600 -0.006 0.000 1.047 126 E CA 0.648 57.044 56.400 -0.008 0.000 0.867 126 E CB 0.201 29.898 29.700 -0.005 0.000 0.858 126 E HN 0.658 nan 8.360 nan 0.000 0.513 127 Q N -0.358 119.436 119.800 -0.009 0.000 2.282 127 Q HA 0.178 4.518 4.340 0.000 0.000 0.206 127 Q C -0.487 175.507 176.000 -0.009 0.000 0.878 127 Q CA -0.120 55.680 55.803 -0.006 0.000 0.944 127 Q CB 1.631 30.365 28.738 -0.006 0.000 1.100 127 Q HN -0.063 nan 8.270 nan 0.000 0.509 128 V N 1.380 121.286 119.914 -0.013 0.000 2.444 128 V HA 0.334 4.454 4.120 0.000 0.000 0.294 128 V C -0.866 175.223 176.094 -0.009 0.000 1.022 128 V CA -0.965 61.326 62.300 -0.015 0.000 0.850 128 V CB 1.707 33.515 31.823 -0.024 0.000 0.992 128 V HN 0.122 nan 8.190 nan 0.000 0.426 129 N N 3.216 121.912 118.700 -0.005 0.000 2.314 129 N HA 0.721 5.461 4.740 0.000 0.000 0.294 129 N C -1.468 174.041 175.510 -0.001 0.000 1.029 129 N CA -0.313 52.736 53.050 -0.002 0.000 0.845 129 N CB 2.101 40.589 38.487 0.002 0.000 1.321 129 N HN 0.391 nan 8.380 nan 0.000 0.481 130 V N 3.402 123.316 119.914 0.000 0.000 2.577 130 V HA 0.491 4.611 4.120 0.000 0.000 0.303 130 V C -0.598 175.500 176.094 0.006 0.000 1.042 130 V CA -0.758 61.543 62.300 0.002 0.000 0.872 130 V CB 1.514 33.337 31.823 0.001 0.000 0.998 130 V HN 0.770 nan 8.190 nan 0.000 0.423 131 K N 3.646 124.052 120.400 0.009 0.000 2.385 131 K HA 0.975 5.295 4.320 0.000 0.000 0.248 131 K C -1.027 175.582 176.600 0.014 0.000 0.955 131 K CA -0.791 55.502 56.287 0.011 0.000 0.816 131 K CB 2.882 35.389 32.500 0.012 0.000 1.250 131 K HN 0.702 nan 8.250 nan 0.000 0.434 132 A N 1.174 124.003 122.820 0.016 0.000 2.371 132 A HA 0.677 4.997 4.320 0.000 0.000 0.311 132 A C -0.954 176.640 177.584 0.016 0.000 1.068 132 A CA -0.611 51.438 52.037 0.019 0.000 0.744 132 A CB 2.061 21.076 19.000 0.025 0.000 1.239 132 A HN 0.770 nan 8.150 nan 0.000 0.435 133 T N -0.104 114.459 114.554 0.015 0.000 2.787 133 T HA 0.803 5.153 4.350 0.000 0.000 0.297 133 T C -0.293 174.410 174.700 0.006 0.000 1.221 133 T CA 0.358 62.464 62.100 0.010 0.000 1.006 133 T CB 1.698 70.571 68.868 0.008 0.000 1.328 133 T HN 1.596 nan 8.240 nan 0.000 0.509 134 T N -1.400 113.153 114.554 -0.001 0.000 2.907 134 T HA 0.553 4.903 4.350 0.000 0.000 0.290 134 T C 0.799 175.485 174.700 -0.024 0.000 1.066 134 T CA 0.047 62.141 62.100 -0.010 0.000 1.012 134 T CB 1.268 70.135 68.868 -0.002 0.000 1.184 134 T HN 0.713 nan 8.240 nan 0.000 0.522 135 T N -1.911 112.618 114.554 -0.042 0.000 3.186 135 T HA 0.297 4.647 4.350 0.000 0.000 0.257 135 T C 0.166 174.845 174.700 -0.036 0.000 1.029 135 T CA -0.322 61.746 62.100 -0.054 0.000 0.916 135 T CB -0.920 67.888 68.868 -0.100 0.000 1.041 135 T HN 0.888 nan 8.240 nan 0.000 0.562 136 E N 2.244 122.431 120.200 -0.021 0.000 2.230 136 E HA -0.216 4.134 4.350 0.000 0.000 0.206 136 E C -0.083 176.511 176.600 -0.010 0.000 1.309 136 E CA 0.145 56.538 56.400 -0.011 0.000 0.697 136 E CB -1.028 28.666 29.700 -0.010 0.000 1.146 136 E HN 0.450 nan 8.360 nan 0.000 0.363 137 K N -2.595 117.799 120.400 -0.009 0.000 3.472 137 K HA -0.223 4.097 4.320 0.000 0.000 0.315 137 K C 0.175 176.771 176.600 -0.008 0.000 1.320 137 K CA 1.309 57.596 56.287 -0.001 0.000 0.962 137 K CB -1.446 31.058 32.500 0.006 0.000 1.251 137 K HN 0.435 nan 8.250 nan 0.000 0.443 138 L N 0.344 121.552 121.223 -0.025 0.000 2.352 138 L HA 0.579 4.919 4.340 0.000 0.000 0.269 138 L C 1.364 178.197 176.870 -0.061 0.000 1.034 138 L CA 0.318 55.141 54.840 -0.030 0.000 0.806 138 L CB 1.477 43.517 42.059 -0.031 0.000 1.244 138 L HN 0.375 nan 8.230 nan 0.000 0.447 139 G N 1.144 109.921 108.800 -0.038 0.000 2.752 139 G HA2 -0.350 3.610 3.960 0.000 0.000 0.234 139 G HA3 -0.350 3.610 3.960 0.000 0.000 0.234 139 G C 0.075 174.961 174.900 -0.024 0.000 1.367 139 G CA 0.475 45.543 45.100 -0.054 0.000 0.879 139 G HN 0.836 nan 8.290 nan 0.000 0.563 140 F N -0.632 119.321 119.950 0.004 0.000 2.234 140 F HA 0.079 4.606 4.527 0.000 0.000 0.299 140 F C 2.689 178.479 175.800 -0.017 0.000 1.087 140 F CA 2.133 60.126 58.000 -0.011 0.000 1.340 140 F CB -1.264 37.716 39.000 -0.032 0.000 1.031 140 F HN 0.777 nan 8.300 nan 0.000 0.500 141 T N -2.341 111.973 114.554 -0.400 0.000 2.942 141 T HA 0.130 4.480 4.350 0.000 0.000 0.265 141 T C 2.218 176.886 174.700 -0.053 0.000 1.062 141 T CA 0.795 62.791 62.100 -0.173 0.000 1.139 141 T CB -1.204 67.494 68.868 -0.284 0.000 0.883 141 T HN 0.379 nan 8.240 nan 0.000 0.468 142 G N 1.459 110.209 108.800 -0.083 0.000 2.408 142 G HA2 -0.117 3.843 3.960 0.000 0.000 0.217 142 G HA3 -0.117 3.843 3.960 0.000 0.000 0.217 142 G C 1.788 176.706 174.900 0.029 0.000 1.150 142 G CA -0.016 45.070 45.100 -0.022 0.000 0.776 142 G HN 0.503 nan 8.290 nan 0.000 0.542 143 R N 0.034 120.566 120.500 0.052 0.000 2.310 143 R HA 0.127 4.467 4.340 0.000 0.000 0.202 143 R C 0.461 176.831 176.300 0.118 0.000 0.933 143 R CA 0.152 56.300 56.100 0.079 0.000 1.054 143 R CB 0.015 30.367 30.300 0.086 0.000 0.985 143 R HN 0.406 nan 8.270 nan 0.000 0.489 144 Q N -0.299 119.586 119.800 0.142 0.000 2.487 144 Q HA -0.229 4.111 4.340 0.000 0.000 0.279 144 Q C -0.235 175.959 176.000 0.323 0.000 1.228 144 Q CA 0.851 56.800 55.803 0.243 0.000 0.873 144 Q CB -1.344 27.520 28.738 0.210 0.000 1.260 144 Q HN 0.540 nan 8.270 nan 0.000 0.471 145 E N -0.497 119.828 120.200 0.208 0.000 2.474 145 E HA 0.239 4.589 4.350 0.000 0.000 0.194 145 E C 0.988 177.511 176.600 -0.128 0.000 1.041 145 E CA 0.589 57.077 56.400 0.147 0.000 0.874 145 E CB 0.744 30.508 29.700 0.106 0.000 0.914 145 E HN 0.515 nan 8.360 nan 0.000 0.498 146 G N 1.067 109.677 108.800 -0.316 0.000 2.321 146 G HA2 0.404 4.364 3.960 0.000 0.000 0.296 146 G HA3 0.404 4.364 3.960 0.000 0.000 0.296 146 G C -1.598 173.059 174.900 -0.404 0.000 1.287 146 G CA -0.812 43.747 45.100 -0.902 0.000 0.846 146 G HN 0.100 nan 8.290 nan 0.000 0.508 147 I N -2.926 117.467 120.570 -0.295 0.000 3.042 147 I HA 0.980 5.150 4.170 0.000 0.000 0.310 147 I C -0.162 175.972 176.117 0.028 0.000 1.117 147 I CA -1.382 59.895 61.300 -0.038 0.000 1.003 147 I CB 2.072 40.091 38.000 0.032 0.000 1.228 147 I HN 1.312 nan 8.210 nan 0.000 0.443 148 A N 1.811 124.641 122.820 0.017 0.000 2.569 148 A HA 0.857 5.177 4.320 0.000 0.000 0.290 148 A C -1.593 175.958 177.584 -0.054 0.000 1.136 148 A CA -0.576 51.436 52.037 -0.041 0.000 0.710 148 A CB 1.686 20.712 19.000 0.043 0.000 1.303 148 A HN 1.044 nan 8.150 nan 0.000 0.413 149 C N -0.006 119.212 119.300 -0.136 0.000 2.985 149 C HA 0.793 5.253 4.460 0.000 0.000 0.332 149 C C -0.930 174.056 174.990 -0.007 0.000 1.164 149 C CA -0.185 58.801 59.018 -0.052 0.000 1.347 149 C CB 1.098 28.800 27.740 -0.064 0.000 1.764 149 C HN 1.082 nan 8.230 nan 0.000 0.489 150 E N 2.229 122.481 120.200 0.085 0.000 2.227 150 E HA 0.848 5.198 4.350 0.000 0.000 0.268 150 E C -0.778 175.824 176.600 0.005 0.000 0.907 150 E CA -0.243 56.232 56.400 0.124 0.000 0.786 150 E CB 1.910 31.729 29.700 0.199 0.000 1.191 150 E HN 1.119 nan 8.360 nan 0.000 0.411 151 A N 2.218 124.983 122.820 -0.092 0.000 2.574 151 A HA 0.642 4.962 4.320 0.000 0.000 0.297 151 A C -1.360 176.171 177.584 -0.088 0.000 1.062 151 A CA -0.495 51.499 52.037 -0.072 0.000 0.686 151 A CB 1.251 20.212 19.000 -0.064 0.000 1.285 151 A HN 0.691 nan 8.150 nan 0.000 0.403 152 V N -1.561 118.348 119.914 -0.009 0.000 2.823 152 V HA 1.020 5.140 4.120 0.000 0.000 0.312 152 V C -0.119 175.984 176.094 0.015 0.000 1.072 152 V CA -0.320 61.997 62.300 0.028 0.000 0.937 152 V CB 1.249 33.111 31.823 0.066 0.000 1.013 152 V HN 2.304 nan 8.190 nan 0.000 0.430 153 A N 3.742 126.572 122.820 0.017 0.000 2.486 153 A HA 0.877 5.197 4.320 0.000 0.000 0.300 153 A C -1.499 176.086 177.584 0.002 0.000 1.048 153 A CA -0.614 51.428 52.037 0.008 0.000 0.696 153 A CB 1.819 20.821 19.000 0.003 0.000 1.278 153 A HN 1.491 nan 8.150 nan 0.000 0.405 154 L N 2.603 123.830 121.223 0.006 0.000 2.305 154 L HA 0.675 5.015 4.340 0.000 0.000 0.284 154 L C -1.139 175.734 176.870 0.005 0.000 1.013 154 L CA -0.323 54.518 54.840 0.002 0.000 0.819 154 L CB 1.034 43.102 42.059 0.015 0.000 1.227 154 L HN 0.650 nan 8.230 nan 0.000 0.417 155 L N 6.120 127.325 121.223 -0.030 0.000 2.325 155 L HA 0.564 4.904 4.340 0.000 0.000 0.278 155 L C -0.643 176.277 176.870 0.083 0.000 1.023 155 L CA -0.614 54.217 54.840 -0.014 0.000 0.811 155 L CB 1.850 43.763 42.059 -0.243 0.000 1.249 155 L HN 0.549 nan 8.230 nan 0.000 0.431 156 I N 2.835 123.513 120.570 0.179 0.000 2.436 156 I HA 0.358 4.528 4.170 0.000 0.000 0.289 156 I C 0.098 176.363 176.117 0.246 0.000 1.010 156 I CA -0.654 60.760 61.300 0.189 0.000 1.098 156 I CB 2.030 40.098 38.000 0.112 0.000 1.266 156 I HN 0.570 nan 8.210 nan 0.000 0.434 157 R N 4.378 125.001 120.500 0.205 0.000 2.449 157 R HA 0.048 4.388 4.340 0.000 0.000 0.296 157 R C 0.202 176.493 176.300 -0.015 0.000 1.047 157 R CA -0.191 55.907 56.100 -0.003 0.000 1.018 157 R CB 0.571 30.815 30.300 -0.093 0.000 0.962 157 R HN 0.512 nan 8.270 nan 0.000 0.428 158 Q N 0.000 119.770 119.800 -0.049 0.000 2.315 158 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 158 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 158 Q CB 0.000 28.718 28.738 -0.034 0.000 1.108 158 Q HN 0.000 nan 8.270 nan 0.000 0.481