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 1q82_1_L DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRHPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 E N 1.156 121.326 120.200 -0.050 0.000 2.373 2 E HA 0.442 4.792 4.350 -0.000 0.000 0.267 2 E C -0.259 176.306 176.600 -0.058 0.000 1.032 2 E CA -0.174 56.192 56.400 -0.057 0.000 0.889 2 E CB 1.253 30.903 29.700 -0.083 0.000 0.984 2 E HN 0.589 nan 8.360 nan 0.000 0.425 3 A N 4.057 126.854 122.820 -0.038 0.000 2.567 3 A HA -0.093 4.227 4.320 -0.000 0.000 0.240 3 A C 1.028 178.585 177.584 -0.044 0.000 1.053 3 A CA 0.231 52.250 52.037 -0.029 0.000 0.755 3 A CB 0.160 19.149 19.000 -0.019 0.000 0.978 3 A HN 0.815 nan 8.150 nan 0.000 0.507 4 L N 2.441 123.643 121.223 -0.035 0.000 2.291 4 L HA 0.050 4.390 4.340 -0.000 0.000 0.214 4 L C 1.906 178.762 176.870 -0.024 0.000 1.120 4 L CA 1.159 55.975 54.840 -0.040 0.000 0.799 4 L CB -0.343 41.704 42.059 -0.020 0.000 0.925 4 L HN 1.238 nan 8.230 nan 0.000 0.446 5 G N 0.237 109.028 108.800 -0.014 0.000 2.176 5 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.252 5 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.252 5 G C 0.066 174.967 174.900 0.002 0.000 1.024 5 G CA 0.255 45.350 45.100 -0.007 0.000 0.755 5 G HN 0.718 nan 8.290 nan 0.000 0.507 6 A N -0.912 121.912 122.820 0.007 0.000 2.590 6 A HA 0.602 4.922 4.320 -0.000 0.000 0.296 6 A C -1.008 176.587 177.584 0.018 0.000 1.050 6 A CA -0.361 51.686 52.037 0.016 0.000 0.697 6 A CB 1.032 20.047 19.000 0.026 0.000 1.277 6 A HN 0.166 nan 8.150 nan 0.000 0.411 7 D N 1.137 121.549 120.400 0.020 0.000 2.225 7 D HA 0.501 5.141 4.640 -0.000 0.000 0.248 7 D C -0.556 175.760 176.300 0.028 0.000 1.096 7 D CA 0.338 54.351 54.000 0.022 0.000 0.863 7 D CB 1.836 42.647 40.800 0.019 0.000 1.156 7 D HN 0.278 nan 8.370 nan 0.000 0.450 8 V N 2.065 121.996 119.914 0.028 0.000 2.628 8 V HA 0.323 4.443 4.120 -0.000 0.000 0.306 8 V C 0.397 176.506 176.094 0.026 0.000 1.045 8 V CA -0.675 61.643 62.300 0.031 0.000 0.905 8 V CB 2.145 33.986 31.823 0.030 0.000 0.997 8 V HN 0.468 nan 8.190 nan 0.000 0.436 9 T N 3.510 118.080 114.554 0.027 0.000 2.947 9 T HA 0.285 4.635 4.350 -0.000 0.000 0.337 9 T C -0.151 174.558 174.700 0.014 0.000 1.139 9 T CA -0.346 61.767 62.100 0.020 0.000 0.992 9 T CB 0.447 69.328 68.868 0.021 0.000 1.043 9 T HN 0.715 nan 8.240 nan 0.000 0.498 10 Q N 1.410 121.211 119.800 0.002 0.000 2.549 10 Q HA 0.169 4.509 4.340 -0.000 0.000 0.347 10 Q C 1.326 177.321 176.000 -0.007 0.000 1.081 10 Q CA 0.578 56.372 55.803 -0.016 0.000 1.093 10 Q CB 0.170 28.877 28.738 -0.051 0.000 1.067 10 Q HN 0.792 nan 8.270 nan 0.000 0.398 11 G N 2.677 111.475 108.800 -0.003 0.000 3.277 11 G HA2 0.367 4.327 3.960 -0.000 0.000 0.243 11 G HA3 0.367 4.327 3.960 -0.000 0.000 0.243 11 G C -0.256 174.644 174.900 -0.001 0.000 1.107 11 G CA -0.146 44.958 45.100 0.006 0.000 0.771 11 G HN 0.393 nan 8.290 nan 0.000 0.544 12 L N -0.277 120.937 121.223 -0.016 0.000 2.350 12 L HA 0.666 5.006 4.340 -0.000 0.000 0.260 12 L C -0.663 176.192 176.870 -0.025 0.000 1.015 12 L CA -0.992 53.838 54.840 -0.018 0.000 0.821 12 L CB 2.470 44.512 42.059 -0.028 0.000 1.370 12 L HN -0.008 nan 8.230 nan 0.000 0.416 13 E N 0.170 120.363 120.200 -0.011 0.000 2.410 13 E HA 0.304 4.654 4.350 -0.000 0.000 0.269 13 E C -1.386 175.202 176.600 -0.020 0.000 0.937 13 E CA -1.136 55.263 56.400 -0.002 0.000 0.793 13 E CB 2.781 32.516 29.700 0.058 0.000 1.314 13 E HN 0.336 nan 8.360 nan 0.000 0.447 14 K N 0.255 120.642 120.400 -0.021 0.000 2.472 14 K HA 0.097 4.417 4.320 -0.000 0.000 0.280 14 K C 0.583 177.155 176.600 -0.047 0.000 1.028 14 K CA 1.366 57.634 56.287 -0.031 0.000 1.045 14 K CB -0.127 32.358 32.500 -0.026 0.000 0.902 14 K HN 0.763 nan 8.250 nan 0.000 0.478 15 G N 2.275 111.053 108.800 -0.037 0.000 2.195 15 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.224 15 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.224 15 G C -0.162 174.722 174.900 -0.027 0.000 0.990 15 G CA 0.066 45.143 45.100 -0.039 0.000 0.639 15 G HN 0.621 nan 8.290 nan 0.000 0.514 16 S N 0.681 116.368 115.700 -0.022 0.000 2.564 16 S HA 0.585 5.055 4.470 -0.000 0.000 0.278 16 S C 0.437 175.027 174.600 -0.016 0.000 1.333 16 S CA -0.069 58.122 58.200 -0.014 0.000 1.048 16 S CB 1.134 64.327 63.200 -0.012 0.000 0.900 16 S HN 0.418 nan 8.310 nan 0.000 0.505 17 L N 4.404 125.619 121.223 -0.012 0.000 2.282 17 L HA 0.610 4.950 4.340 -0.000 0.000 0.288 17 L C 0.059 176.921 176.870 -0.013 0.000 1.033 17 L CA -0.448 54.384 54.840 -0.013 0.000 0.807 17 L CB 0.534 42.587 42.059 -0.010 0.000 1.209 17 L HN 0.631 nan 8.230 nan 0.000 0.423 18 I N -1.260 119.299 120.570 -0.018 0.000 3.206 18 I HA 0.607 4.777 4.170 -0.000 0.000 0.313 18 I C -0.223 175.881 176.117 -0.021 0.000 1.103 18 I CA -0.748 60.540 61.300 -0.020 0.000 0.985 18 I CB 2.211 40.194 38.000 -0.028 0.000 1.240 18 I HN 0.252 nan 8.210 nan 0.000 0.464 19 T N 1.449 115.990 114.554 -0.023 0.000 2.889 19 T HA 0.171 4.521 4.350 -0.000 0.000 0.291 19 T C -0.427 174.255 174.700 -0.030 0.000 0.995 19 T CA -0.231 61.856 62.100 -0.022 0.000 1.092 19 T CB 0.887 69.744 68.868 -0.017 0.000 0.954 19 T HN 0.677 nan 8.240 nan 0.000 0.506 20 C N 4.162 123.446 119.300 -0.027 0.000 2.168 20 C HA 0.653 5.113 4.460 -0.000 0.000 0.333 20 C C 1.104 176.076 174.990 -0.029 0.000 1.106 20 C CA -0.947 58.052 59.018 -0.032 0.000 1.574 20 C CB -2.232 25.491 27.740 -0.028 0.000 2.055 20 C HN 0.936 nan 8.230 nan 0.000 0.473 21 A N 5.461 128.260 122.820 -0.035 0.000 3.063 21 A HA 0.508 4.828 4.320 -0.000 0.000 0.263 21 A C 0.024 177.592 177.584 -0.027 0.000 1.736 21 A CA 0.037 52.056 52.037 -0.030 0.000 1.408 21 A CB -0.558 18.420 19.000 -0.037 0.000 1.108 21 A HN 1.019 nan 8.150 nan 0.000 0.621 22 D N -1.278 119.108 120.400 -0.023 0.000 2.713 22 D HA 0.123 4.763 4.640 -0.000 0.000 0.306 22 D C -0.455 175.835 176.300 -0.016 0.000 1.299 22 D CA -0.515 53.473 54.000 -0.021 0.000 0.823 22 D CB 0.120 40.904 40.800 -0.027 0.000 1.353 22 D HN 0.019 nan 8.370 nan 0.000 0.447 23 N N -0.896 117.795 118.700 -0.015 0.000 2.453 23 N HA 0.056 4.796 4.740 -0.000 0.000 0.270 23 N C 0.541 176.042 175.510 -0.014 0.000 1.195 23 N CA 0.051 53.094 53.050 -0.012 0.000 0.902 23 N CB -0.022 38.459 38.487 -0.009 0.000 1.186 23 N HN 0.520 nan 8.380 nan 0.000 0.510 24 T N -4.159 110.385 114.554 -0.017 0.000 2.995 24 T HA 0.206 4.556 4.350 -0.000 0.000 0.269 24 T C 1.468 176.159 174.700 -0.015 0.000 1.091 24 T CA 1.096 63.185 62.100 -0.018 0.000 1.128 24 T CB -0.189 68.665 68.868 -0.023 0.000 0.891 24 T HN 0.417 nan 8.240 nan 0.000 0.492 25 G N 0.683 109.474 108.800 -0.014 0.000 2.192 25 G HA2 0.148 4.108 3.960 -0.000 0.000 0.193 25 G HA3 0.148 4.108 3.960 -0.000 0.000 0.193 25 G C 0.095 174.987 174.900 -0.013 0.000 0.999 25 G CA -0.271 44.822 45.100 -0.012 0.000 0.659 25 G HN 1.099 nan 8.290 nan 0.000 0.503 26 A N 0.195 123.005 122.820 -0.016 0.000 2.271 26 A HA 0.835 5.155 4.320 -0.000 0.000 0.317 26 A C 1.000 178.574 177.584 -0.017 0.000 1.245 26 A CA -0.035 51.992 52.037 -0.017 0.000 0.857 26 A CB 0.689 19.676 19.000 -0.021 0.000 1.175 26 A HN 0.305 nan 8.150 nan 0.000 0.512 27 R N 1.169 121.660 120.500 -0.014 0.000 2.087 27 R HA 0.121 4.461 4.340 -0.000 0.000 0.216 27 R C 0.414 176.706 176.300 -0.015 0.000 1.114 27 R CA 0.705 56.797 56.100 -0.013 0.000 1.002 27 R CB 0.274 30.569 30.300 -0.010 0.000 0.903 27 R HN 0.810 nan 8.270 nan 0.000 0.445 28 E N 1.163 121.354 120.200 -0.014 0.000 2.187 28 E HA 0.356 4.706 4.350 -0.000 0.000 0.268 28 E C -1.282 175.307 176.600 -0.018 0.000 0.896 28 E CA -0.370 56.021 56.400 -0.015 0.000 0.766 28 E CB 1.168 30.861 29.700 -0.012 0.000 1.142 28 E HN 0.014 nan 8.360 nan 0.000 0.408 29 L N 3.911 125.122 121.223 -0.021 0.000 2.346 29 L HA 0.516 4.856 4.340 -0.000 0.000 0.274 29 L C -0.253 176.604 176.870 -0.022 0.000 1.007 29 L CA -0.944 53.882 54.840 -0.023 0.000 0.818 29 L CB 1.837 43.879 42.059 -0.029 0.000 1.284 29 L HN 0.449 nan 8.230 nan 0.000 0.424 30 K N 2.248 122.636 120.400 -0.021 0.000 2.274 30 K HA 0.491 4.811 4.320 -0.000 0.000 0.262 30 K C -1.023 175.564 176.600 -0.022 0.000 0.961 30 K CA -0.617 55.658 56.287 -0.020 0.000 0.833 30 K CB 1.772 34.261 32.500 -0.018 0.000 1.102 30 K HN 0.370 nan 8.250 nan 0.000 0.436 31 V N 6.574 126.474 119.914 -0.023 0.000 2.572 31 V HA 0.051 4.171 4.120 -0.000 0.000 0.291 31 V C 1.219 177.301 176.094 -0.019 0.000 1.039 31 V CA 0.308 62.594 62.300 -0.024 0.000 1.055 31 V CB 0.820 32.626 31.823 -0.028 0.000 0.969 31 V HN 0.843 nan 8.190 nan 0.000 0.482 32 I N 1.735 122.298 120.570 -0.013 0.000 3.971 32 I HA 0.170 4.340 4.170 -0.000 0.000 0.303 32 I C 0.616 176.736 176.117 0.005 0.000 1.233 32 I CA 0.552 61.848 61.300 -0.007 0.000 1.346 32 I CB 0.838 38.835 38.000 -0.004 0.000 1.273 32 I HN 0.655 nan 8.210 nan 0.000 0.448 33 S N -0.284 115.423 115.700 0.012 0.000 2.588 33 S HA 0.506 4.976 4.470 -0.000 0.000 0.269 33 S C -0.874 173.747 174.600 0.036 0.000 1.157 33 S CA -0.531 57.689 58.200 0.033 0.000 0.824 33 S CB 3.045 66.270 63.200 0.042 0.000 1.126 33 S HN -0.194 nan 8.310 nan 0.000 0.464 34 V N 2.299 122.250 119.914 0.062 0.000 2.376 34 V HA 0.346 4.466 4.120 -0.000 0.000 0.287 34 V C -0.081 176.101 176.094 0.147 0.000 1.015 34 V CA -0.622 61.717 62.300 0.066 0.000 0.834 34 V CB 0.835 32.630 31.823 -0.047 0.000 1.001 34 V HN 0.976 nan 8.190 nan 0.000 0.428 35 H N 3.875 122.983 119.070 0.063 0.000 3.119 35 H HA 0.224 4.780 4.556 0.000 0.000 0.334 35 H C 1.439 176.836 175.328 0.115 0.000 1.042 35 H CA 1.995 58.089 56.048 0.076 0.000 1.354 35 H CB 0.683 30.481 29.762 0.060 0.000 1.285 35 H HN 1.057 nan 8.280 nan 0.000 0.601 36 G N 3.077 111.627 108.800 -0.415 0.000 2.280 36 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.282 36 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.282 36 G C -0.233 174.683 174.900 0.025 0.000 1.000 36 G CA 0.978 45.965 45.100 -0.188 0.000 0.751 36 G HN 0.763 nan 8.290 nan 0.000 0.515 37 Y N 1.367 121.633 120.300 -0.057 0.000 2.341 37 Y HA 0.570 5.120 4.550 0.000 0.000 0.337 37 Y C 0.228 176.116 175.900 -0.020 0.000 1.014 37 Y CA -0.937 57.153 58.100 -0.017 0.000 1.111 37 Y CB 1.739 40.204 38.460 0.009 0.000 1.194 37 Y HN 0.493 nan 8.280 nan 0.000 0.462 38 S N 4.086 119.348 115.700 -0.730 0.000 2.532 38 S HA 0.821 5.291 4.470 -0.000 0.000 0.299 38 S C -0.066 174.001 174.600 -0.888 0.000 1.105 38 S CA -0.217 57.644 58.200 -0.565 0.000 1.018 38 S CB 1.420 64.454 63.200 -0.276 0.000 1.021 38 S HN 1.002 nan 8.310 nan 0.000 0.483 39 G N 1.040 109.496 108.800 -0.574 0.000 2.975 39 G HA2 0.669 4.629 3.960 -0.000 0.000 0.159 39 G HA3 0.669 4.629 3.960 -0.000 0.000 0.159 39 G C -0.294 174.529 174.900 -0.128 0.000 1.525 39 G CA -0.209 44.707 45.100 -0.306 0.000 1.075 39 G HN 1.022 nan 8.290 nan 0.000 0.574 40 T N -1.334 113.204 114.554 -0.027 0.000 2.853 40 T HA 0.409 4.759 4.350 -0.000 0.000 0.311 40 T C -0.781 173.925 174.700 0.009 0.000 1.307 40 T CA -0.635 61.455 62.100 -0.017 0.000 1.019 40 T CB 1.460 70.322 68.868 -0.010 0.000 1.264 40 T HN 0.544 nan 8.240 nan 0.000 0.497 41 K N 2.412 122.815 120.400 0.005 0.000 2.578 41 K HA -0.110 4.210 4.320 -0.000 0.000 0.279 41 K C 0.637 177.252 176.600 0.026 0.000 0.983 41 K CA 0.993 57.289 56.287 0.016 0.000 1.078 41 K CB 0.028 32.533 32.500 0.009 0.000 0.852 41 K HN 0.694 nan 8.250 nan 0.000 0.490 42 N N 0.543 119.270 118.700 0.044 0.000 2.946 42 N HA -0.267 4.473 4.740 -0.000 0.000 0.223 42 N C -0.185 175.370 175.510 0.075 0.000 0.850 42 N CA 1.494 54.580 53.050 0.060 0.000 1.057 42 N CB -0.851 37.652 38.487 0.026 0.000 1.020 42 N HN 0.740 nan 8.380 nan 0.000 0.616 43 R N 1.686 122.226 120.500 0.067 0.000 2.389 43 R HA 0.129 4.469 4.340 -0.000 0.000 0.295 43 R C -0.415 176.008 176.300 0.205 0.000 1.075 43 R CA -0.111 56.030 56.100 0.068 0.000 1.005 43 R CB 0.251 30.595 30.300 0.073 0.000 0.987 43 R HN 0.265 nan 8.270 nan 0.000 0.452 44 H N 5.540 124.649 119.070 0.065 0.000 2.899 44 H HA 0.106 4.662 4.556 -0.000 0.000 0.303 44 H C -1.710 173.667 175.328 0.082 0.000 1.042 44 H CA -1.938 54.145 56.048 0.059 0.000 1.479 44 H CB 0.579 30.358 29.762 0.028 0.000 1.493 44 H HN 0.495 nan 8.280 nan 0.000 0.534 45 P HA -0.088 nan 4.420 nan 0.000 0.260 45 P C -0.729 176.509 177.300 -0.103 0.000 1.172 45 P CA 0.390 63.603 63.100 0.188 0.000 0.760 45 P CB 0.565 32.393 31.700 0.213 0.000 0.773 46 K N 2.321 122.481 120.400 -0.399 0.000 2.164 46 K HA 0.832 5.152 4.320 -0.000 0.000 0.258 46 K C -0.936 175.432 176.600 -0.386 0.000 0.951 46 K CA -1.121 54.985 56.287 -0.302 0.000 0.844 46 K CB 2.038 34.437 32.500 -0.168 0.000 1.099 46 K HN 0.376 nan 8.250 nan 0.000 0.435 47 A N 1.654 124.358 122.820 -0.194 0.000 2.498 47 A HA 0.859 5.179 4.320 -0.000 0.000 0.298 47 A C -0.676 176.864 177.584 -0.074 0.000 1.075 47 A CA -0.386 51.565 52.037 -0.143 0.000 0.714 47 A CB 1.971 20.906 19.000 -0.109 0.000 1.299 47 A HN 0.927 nan 8.150 nan 0.000 0.407 48 G N -0.548 108.224 108.800 -0.046 0.000 2.870 48 G HA2 0.535 4.495 3.960 -0.000 0.000 0.299 48 G HA3 0.535 4.495 3.960 -0.000 0.000 0.299 48 G C -0.866 174.031 174.900 -0.005 0.000 1.324 48 G CA -0.912 44.176 45.100 -0.020 0.000 0.808 48 G HN 0.829 nan 8.290 nan 0.000 0.535 49 L N 0.981 122.203 121.223 -0.001 0.000 2.615 49 L HA 0.247 4.587 4.340 -0.000 0.000 0.284 49 L C 1.675 178.567 176.870 0.036 0.000 1.237 49 L CA 1.930 56.770 54.840 0.000 0.000 0.905 49 L CB 0.395 42.459 42.059 0.008 0.000 1.149 49 L HN 1.473 nan 8.230 nan 0.000 0.499 50 G N 2.291 111.136 108.800 0.075 0.000 2.179 50 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.260 50 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.260 50 G C 0.042 175.077 174.900 0.225 0.000 0.977 50 G CA 0.012 45.203 45.100 0.151 0.000 0.641 50 G HN 0.641 nan 8.290 nan 0.000 0.533 51 D N 0.211 120.699 120.400 0.146 0.000 2.225 51 D HA 0.459 5.099 4.640 -0.000 0.000 0.249 51 D C 0.311 176.675 176.300 0.106 0.000 1.052 51 D CA -0.145 53.936 54.000 0.136 0.000 0.909 51 D CB 1.419 42.253 40.800 0.057 0.000 1.186 51 D HN 0.303 nan 8.370 nan 0.000 0.431 52 K N 2.502 122.964 120.400 0.103 0.000 2.234 52 K HA 0.431 4.751 4.320 -0.000 0.000 0.277 52 K C -0.364 176.251 176.600 0.026 0.000 1.038 52 K CA -0.505 55.758 56.287 -0.039 0.000 0.888 52 K CB 0.409 32.832 32.500 -0.129 0.000 1.091 52 K HN 0.477 nan 8.250 nan 0.000 0.467 53 I N 0.025 120.583 120.570 -0.019 0.000 2.740 53 I HA 0.457 4.627 4.170 -0.000 0.000 0.303 53 I C -0.481 175.632 176.117 -0.006 0.000 1.044 53 I CA -0.834 60.470 61.300 0.006 0.000 1.064 53 I CB 2.265 40.256 38.000 -0.016 0.000 1.249 53 I HN 0.301 nan 8.210 nan 0.000 0.433 54 T N 3.867 118.429 114.554 0.013 0.000 2.889 54 T HA 0.619 4.969 4.350 -0.000 0.000 0.291 54 T C -0.088 174.606 174.700 -0.010 0.000 0.995 54 T CA -0.255 61.847 62.100 0.004 0.000 1.092 54 T CB 1.559 70.439 68.868 0.020 0.000 0.954 54 T HN 0.460 nan 8.240 nan 0.000 0.506 55 V N 1.665 121.568 119.914 -0.018 0.000 3.181 55 V HA 0.800 4.920 4.120 -0.000 0.000 0.308 55 V C -0.463 175.619 176.094 -0.019 0.000 1.214 55 V CA -1.122 61.165 62.300 -0.021 0.000 1.053 55 V CB 2.428 34.232 31.823 -0.031 0.000 1.069 55 V HN 0.974 nan 8.190 nan 0.000 0.441 56 S N 0.061 115.750 115.700 -0.019 0.000 2.526 56 S HA 0.726 5.196 4.470 -0.000 0.000 0.293 56 S C -0.973 173.617 174.600 -0.018 0.000 1.092 56 S CA -0.682 57.508 58.200 -0.017 0.000 0.980 56 S CB 1.757 64.948 63.200 -0.014 0.000 1.048 56 S HN 0.602 nan 8.310 nan 0.000 0.483 57 V N 4.211 124.115 119.914 -0.017 0.000 2.387 57 V HA 0.186 4.306 4.120 -0.000 0.000 0.260 57 V C 1.241 177.327 176.094 -0.014 0.000 1.054 57 V CA 0.029 62.319 62.300 -0.017 0.000 0.967 57 V CB -0.024 31.789 31.823 -0.016 0.000 1.036 57 V HN 1.129 nan 8.190 nan 0.000 0.481 58 T N 4.073 118.618 114.554 -0.014 0.000 2.852 58 T HA 0.063 4.413 4.350 -0.000 0.000 0.256 58 T C 0.706 175.400 174.700 -0.011 0.000 1.038 58 T CA 1.045 63.138 62.100 -0.012 0.000 1.141 58 T CB 0.096 68.957 68.868 -0.012 0.000 0.869 58 T HN 0.539 nan 8.240 nan 0.000 0.439 59 K N -0.081 120.313 120.400 -0.011 0.000 2.375 59 K HA 0.619 4.939 4.320 -0.000 0.000 0.249 59 K C -0.144 176.450 176.600 -0.010 0.000 0.942 59 K CA -0.654 55.627 56.287 -0.010 0.000 0.806 59 K CB 2.529 35.024 32.500 -0.009 0.000 1.227 59 K HN 0.318 nan 8.250 nan 0.000 0.430 60 G N 0.080 108.875 108.800 -0.009 0.000 2.302 60 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.264 60 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.264 60 G C -0.968 173.927 174.900 -0.008 0.000 1.335 60 G CA -0.652 44.442 45.100 -0.009 0.000 0.982 60 G HN 0.614 nan 8.290 nan 0.000 0.473 61 T N 0.025 114.574 114.554 -0.009 0.000 2.901 61 T HA 0.490 4.840 4.350 -0.000 0.000 0.301 61 T C -1.076 173.619 174.700 -0.008 0.000 1.012 61 T CA -0.202 61.894 62.100 -0.008 0.000 1.135 61 T CB 1.533 70.396 68.868 -0.008 0.000 0.936 61 T HN 0.240 nan 8.240 nan 0.000 0.539 62 P HA -0.191 nan 4.420 nan 0.000 0.218 62 P C 1.580 178.876 177.300 -0.007 0.000 1.154 62 P CA 1.239 64.335 63.100 -0.007 0.000 0.872 62 P CB 0.090 31.786 31.700 -0.006 0.000 0.790 63 E N -1.690 118.505 120.200 -0.007 0.000 2.204 63 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 63 E C 1.758 178.352 176.600 -0.009 0.000 0.989 63 E CA 0.989 57.384 56.400 -0.008 0.000 0.824 63 E CB -0.376 29.319 29.700 -0.007 0.000 0.756 63 E HN 0.294 nan 8.360 nan 0.000 0.477 64 M N -0.016 119.578 119.600 -0.010 0.000 2.486 64 M HA 0.058 4.538 4.480 -0.000 0.000 0.264 64 M C 1.023 177.316 176.300 -0.012 0.000 1.125 64 M CA 0.275 55.568 55.300 -0.012 0.000 1.144 64 M CB -0.250 32.342 32.600 -0.013 0.000 1.353 64 M HN -0.127 nan 8.290 nan 0.000 0.466 65 R N 0.757 121.251 120.500 -0.011 0.000 2.679 65 R HA 0.022 4.362 4.340 -0.000 0.000 0.268 65 R C 0.577 176.871 176.300 -0.010 0.000 1.044 65 R CA 0.345 56.439 56.100 -0.010 0.000 1.105 65 R CB 0.405 30.699 30.300 -0.009 0.000 0.989 65 R HN 0.260 nan 8.270 nan 0.000 0.447 66 R N -0.084 120.410 120.500 -0.010 0.000 4.010 66 R HA -0.258 4.082 4.340 -0.000 0.000 0.409 66 R C -0.429 175.865 176.300 -0.010 0.000 1.120 66 R CA 1.268 57.362 56.100 -0.010 0.000 1.244 66 R CB -1.006 29.289 30.300 -0.008 0.000 1.799 66 R HN 0.688 nan 8.270 nan 0.000 0.559 67 Q N 0.919 120.712 119.800 -0.011 0.000 2.288 67 Q HA 0.304 4.644 4.340 -0.000 0.000 0.254 67 Q C -0.304 175.688 176.000 -0.013 0.000 0.932 67 Q CA -0.128 55.668 55.803 -0.012 0.000 0.902 67 Q CB 1.729 30.459 28.738 -0.013 0.000 1.203 67 Q HN -0.069 nan 8.270 nan 0.000 0.415 68 V N 5.835 125.742 119.914 -0.012 0.000 2.334 68 V HA 0.253 4.373 4.120 -0.000 0.000 0.267 68 V C 0.091 176.177 176.094 -0.014 0.000 1.040 68 V CA 0.050 62.343 62.300 -0.012 0.000 0.866 68 V CB 0.016 31.834 31.823 -0.008 0.000 1.019 68 V HN 0.586 nan 8.190 nan 0.000 0.468 69 L N 3.358 124.569 121.223 -0.020 0.000 2.267 69 L HA 0.710 5.050 4.340 -0.000 0.000 0.264 69 L C -0.028 176.822 176.870 -0.032 0.000 1.021 69 L CA -0.898 53.926 54.840 -0.027 0.000 0.861 69 L CB 1.531 43.571 42.059 -0.032 0.000 1.443 69 L HN 0.411 nan 8.230 nan 0.000 0.475 70 E N -0.465 119.707 120.200 -0.047 0.000 2.221 70 E HA 0.779 5.129 4.350 -0.000 0.000 0.268 70 E C -1.431 175.112 176.600 -0.095 0.000 0.933 70 E CA -0.566 55.796 56.400 -0.063 0.000 0.809 70 E CB 2.221 31.878 29.700 -0.070 0.000 1.190 70 E HN 0.630 nan 8.360 nan 0.000 0.406 71 A N 1.851 124.601 122.820 -0.117 0.000 2.610 71 A HA 0.587 4.907 4.320 -0.000 0.000 0.291 71 A C -1.701 175.763 177.584 -0.198 0.000 1.086 71 A CA -0.605 51.344 52.037 -0.147 0.000 0.677 71 A CB 1.587 20.527 19.000 -0.100 0.000 1.278 71 A HN 0.340 nan 8.150 nan 0.000 0.414 72 V N 1.183 120.961 119.914 -0.227 0.000 2.409 72 V HA 0.366 4.486 4.120 -0.000 0.000 0.291 72 V C -0.130 175.900 176.094 -0.106 0.000 1.020 72 V CA -0.640 61.516 62.300 -0.239 0.000 0.848 72 V CB 1.570 33.123 31.823 -0.451 0.000 0.990 72 V HN 0.716 nan 8.190 nan 0.000 0.430 73 V N 6.276 126.159 119.914 -0.052 0.000 2.434 73 V HA 0.030 4.150 4.120 -0.000 0.000 0.281 73 V C 1.034 177.096 176.094 -0.052 0.000 1.005 73 V CA 0.485 62.756 62.300 -0.049 0.000 1.089 73 V CB 0.958 32.763 31.823 -0.031 0.000 0.978 73 V HN 0.746 nan 8.190 nan 0.000 0.474 74 V N 5.390 125.240 119.914 -0.106 0.000 3.431 74 V HA 0.249 4.369 4.120 -0.000 0.000 0.253 74 V C 0.860 176.744 176.094 -0.349 0.000 1.184 74 V CA 0.849 63.057 62.300 -0.154 0.000 1.104 74 V CB -0.052 31.697 31.823 -0.123 0.000 0.799 74 V HN 0.854 nan 8.190 nan 0.000 0.462 75 R N 0.123 120.397 120.500 -0.378 0.000 2.643 75 R HA 0.595 4.935 4.340 -0.000 0.000 0.269 75 R C -1.411 174.716 176.300 -0.290 0.000 1.037 75 R CA -0.523 55.179 56.100 -0.664 0.000 0.894 75 R CB 2.180 32.056 30.300 -0.707 0.000 1.238 75 R HN 0.386 nan 8.270 nan 0.000 0.459 76 Q N 1.045 120.749 119.800 -0.160 0.000 2.418 76 Q HA 0.462 4.802 4.340 -0.000 0.000 0.282 76 Q C -0.322 175.769 176.000 0.151 0.000 1.044 76 Q CA -1.095 54.717 55.803 0.015 0.000 0.813 76 Q CB 2.329 31.076 28.738 0.015 0.000 1.428 76 Q HN 0.440 nan 8.270 nan 0.000 0.402 77 R N 0.296 120.859 120.500 0.105 0.000 2.093 77 R HA 0.026 4.366 4.340 -0.000 0.000 0.224 77 R C 0.240 176.598 176.300 0.097 0.000 1.101 77 R CA 0.675 56.842 56.100 0.112 0.000 0.979 77 R CB -0.021 30.320 30.300 0.068 0.000 0.877 77 R HN 0.451 nan 8.270 nan 0.000 0.441 78 K N 2.015 122.459 120.400 0.074 0.000 2.448 78 K HA 0.050 4.370 4.320 -0.000 0.000 0.278 78 K C -2.428 174.218 176.600 0.077 0.000 1.009 78 K CA -1.510 54.812 56.287 0.058 0.000 0.995 78 K CB 0.496 33.020 32.500 0.041 0.000 0.917 78 K HN -0.210 nan 8.250 nan 0.000 0.481 79 P HA 0.123 nan 4.420 nan 0.000 0.270 79 P C -0.867 176.466 177.300 0.055 0.000 1.223 79 P CA -0.056 63.073 63.100 0.048 0.000 0.785 79 P CB 0.382 32.095 31.700 0.022 0.000 0.923 80 I N -2.282 118.322 120.570 0.056 0.000 2.686 80 I HA 0.608 4.778 4.170 -0.000 0.000 0.295 80 I C -0.729 175.410 176.117 0.036 0.000 1.114 80 I CA -1.393 59.940 61.300 0.055 0.000 1.038 80 I CB 2.815 40.866 38.000 0.084 0.000 1.238 80 I HN 0.104 nan 8.210 nan 0.000 0.420 81 R N 5.103 125.620 120.500 0.027 0.000 2.265 81 R HA 0.526 4.866 4.340 -0.000 0.000 0.319 81 R C -0.707 175.603 176.300 0.017 0.000 1.006 81 R CA -0.581 55.530 56.100 0.018 0.000 0.880 81 R CB 1.097 31.404 30.300 0.013 0.000 1.077 81 R HN 0.764 nan 8.270 nan 0.000 0.454 82 R N 4.392 124.899 120.500 0.012 0.000 2.500 82 R HA 0.206 4.546 4.340 -0.000 0.000 0.277 82 R C -1.722 174.581 176.300 0.006 0.000 1.026 82 R CA -1.976 54.130 56.100 0.011 0.000 1.058 82 R CB 0.994 31.299 30.300 0.009 0.000 1.078 82 R HN 0.507 nan 8.270 nan 0.000 0.509 83 P HA -0.257 nan 4.420 nan 0.000 0.219 83 P C 0.422 177.723 177.300 0.002 0.000 1.153 83 P CA 1.545 64.647 63.100 0.003 0.000 0.865 83 P CB 0.077 31.778 31.700 0.002 0.000 0.788 84 D N -2.030 118.370 120.400 0.001 0.000 2.325 84 D HA 0.048 4.688 4.640 -0.000 0.000 0.234 84 D C 1.395 177.694 176.300 -0.002 0.000 1.122 84 D CA 0.576 54.575 54.000 -0.001 0.000 0.850 84 D CB -0.898 39.901 40.800 -0.002 0.000 0.921 84 D HN 0.267 nan 8.370 nan 0.000 0.513 85 G N 0.077 108.877 108.800 -0.000 0.000 2.245 85 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.264 85 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.264 85 G C 0.568 175.466 174.900 -0.003 0.000 0.985 85 G CA 0.661 45.760 45.100 -0.001 0.000 0.625 85 G HN 0.501 nan 8.290 nan 0.000 0.536 86 T N 2.509 117.060 114.554 -0.005 0.000 2.898 86 T HA 0.565 4.915 4.350 -0.000 0.000 0.301 86 T C 0.673 175.367 174.700 -0.010 0.000 1.049 86 T CA -0.174 61.920 62.100 -0.010 0.000 1.095 86 T CB 1.150 70.009 68.868 -0.016 0.000 0.976 86 T HN 0.309 nan 8.240 nan 0.000 0.539 87 R N 0.873 121.364 120.500 -0.015 0.000 2.643 87 R HA 0.743 5.083 4.340 -0.000 0.000 0.272 87 R C -0.988 175.291 176.300 -0.034 0.000 0.995 87 R CA -0.722 55.370 56.100 -0.014 0.000 1.032 87 R CB 1.382 31.676 30.300 -0.010 0.000 1.126 87 R HN 0.390 nan 8.270 nan 0.000 0.505 88 V N 2.146 122.040 119.914 -0.033 0.000 2.733 88 V HA 0.432 4.552 4.120 -0.000 0.000 0.306 88 V C -0.578 175.463 176.094 -0.088 0.000 1.084 88 V CA -0.867 61.375 62.300 -0.097 0.000 0.905 88 V CB 2.322 34.090 31.823 -0.091 0.000 1.010 88 V HN 0.778 nan 8.190 nan 0.000 0.424 89 K N 3.082 123.360 120.400 -0.204 0.000 2.508 89 K HA 0.800 5.120 4.320 -0.000 0.000 0.260 89 K C -1.748 174.668 176.600 -0.307 0.000 0.949 89 K CA -0.734 55.496 56.287 -0.094 0.000 0.834 89 K CB 2.454 34.946 32.500 -0.014 0.000 1.365 89 K HN 0.278 nan 8.250 nan 0.000 0.437 90 F N 0.379 120.331 119.950 0.004 0.000 2.572 90 F HA 0.290 4.817 4.527 -0.000 0.000 0.342 90 F C 1.702 177.504 175.800 0.003 0.000 1.064 90 F CA -0.922 57.081 58.000 0.004 0.000 1.008 90 F CB 1.111 40.114 39.000 0.005 0.000 1.303 90 F HN 0.748 nan 8.300 nan 0.000 0.492 91 E N 0.433 120.761 120.200 0.214 0.000 2.358 91 E HA -0.060 4.290 4.350 -0.000 0.000 0.195 91 E C -0.545 176.116 176.600 0.101 0.000 1.010 91 E CA 0.817 57.285 56.400 0.114 0.000 0.856 91 E CB -0.155 29.596 29.700 0.084 0.000 0.795 91 E HN 0.775 nan 8.360 nan 0.000 0.504 92 D N -1.282 119.190 120.400 0.120 0.000 2.825 92 D HA 0.154 4.794 4.640 -0.000 0.000 0.327 92 D C -0.741 175.581 176.300 0.038 0.000 1.277 92 D CA -0.722 53.316 54.000 0.062 0.000 0.950 92 D CB -0.081 40.742 40.800 0.038 0.000 1.438 92 D HN -0.203 nan 8.370 nan 0.000 0.526 93 N N -0.613 118.090 118.700 0.005 0.000 2.392 93 N HA 0.676 5.416 4.740 -0.000 0.000 0.283 93 N C -1.040 174.444 175.510 -0.045 0.000 1.003 93 N CA -0.382 52.653 53.050 -0.026 0.000 0.892 93 N CB 1.849 40.328 38.487 -0.014 0.000 1.193 93 N HN 0.656 nan 8.380 nan 0.000 0.487 94 A N 0.769 123.540 122.820 -0.081 0.000 2.572 94 A HA 0.912 5.232 4.320 -0.000 0.000 0.295 94 A C -1.353 176.178 177.584 -0.088 0.000 1.072 94 A CA -0.628 51.364 52.037 -0.076 0.000 0.691 94 A CB 1.680 20.636 19.000 -0.073 0.000 1.291 94 A HN 0.662 nan 8.150 nan 0.000 0.404 95 A N 0.092 122.870 122.820 -0.071 0.000 2.527 95 A HA 0.815 5.135 4.320 -0.000 0.000 0.293 95 A C -1.395 176.147 177.584 -0.070 0.000 1.117 95 A CA -0.556 51.437 52.037 -0.075 0.000 0.723 95 A CB 1.566 20.525 19.000 -0.069 0.000 1.313 95 A HN 1.527 nan 8.150 nan 0.000 0.411 96 V N 2.059 121.924 119.914 -0.082 0.000 2.483 96 V HA 0.313 4.433 4.120 -0.000 0.000 0.297 96 V C -0.076 175.960 176.094 -0.096 0.000 1.027 96 V CA -0.302 61.952 62.300 -0.077 0.000 0.855 96 V CB 1.311 33.092 31.823 -0.071 0.000 0.995 96 V HN 0.761 nan 8.190 nan 0.000 0.424 97 I N 4.556 125.080 120.570 -0.077 0.000 2.775 97 I HA 0.127 4.297 4.170 -0.000 0.000 0.290 97 I C 0.159 176.218 176.117 -0.095 0.000 1.203 97 I CA 0.767 62.018 61.300 -0.081 0.000 1.433 97 I CB 0.676 38.641 38.000 -0.058 0.000 1.354 97 I HN 0.341 nan 8.210 nan 0.000 0.579 98 V N 4.889 124.735 119.914 -0.114 0.000 3.158 98 V HA 0.393 4.513 4.120 -0.000 0.000 0.311 98 V C -0.791 175.246 176.094 -0.096 0.000 1.181 98 V CA -0.451 61.774 62.300 -0.125 0.000 1.054 98 V CB 2.494 34.191 31.823 -0.211 0.000 1.085 98 V HN 0.983 nan 8.190 nan 0.000 0.446 99 D N -0.505 119.845 120.400 -0.083 0.000 2.624 99 D HA 0.309 4.949 4.640 -0.000 0.000 0.257 99 D C 0.765 177.029 176.300 -0.059 0.000 1.167 99 D CA -0.244 53.721 54.000 -0.059 0.000 1.086 99 D CB 0.503 41.278 40.800 -0.040 0.000 1.210 99 D HN 0.468 nan 8.370 nan 0.000 0.631 100 E N -0.786 119.391 120.200 -0.038 0.000 2.085 100 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 100 E C 1.053 177.634 176.600 -0.031 0.000 0.994 100 E CA 1.067 57.449 56.400 -0.031 0.000 0.801 100 E CB -0.226 29.464 29.700 -0.015 0.000 0.743 100 E HN 0.381 nan 8.360 nan 0.000 0.453 101 N N 0.735 119.420 118.700 -0.025 0.000 2.398 101 N HA -0.047 4.693 4.740 -0.000 0.000 0.188 101 N C -0.405 175.095 175.510 -0.017 0.000 1.122 101 N CA 0.416 53.458 53.050 -0.013 0.000 0.866 101 N CB 0.380 38.864 38.487 -0.006 0.000 0.970 101 N HN 0.235 nan 8.380 nan 0.000 0.462 102 E N -0.054 120.114 120.200 -0.052 0.000 2.957 102 E HA -0.126 4.224 4.350 -0.000 0.000 0.287 102 E C -1.223 175.341 176.600 -0.060 0.000 0.976 102 E CA 0.425 56.771 56.400 -0.090 0.000 0.907 102 E CB -1.380 28.298 29.700 -0.037 0.000 1.456 102 E HN 0.359 nan 8.360 nan 0.000 0.421 103 D N 1.805 122.179 120.400 -0.043 0.000 2.225 103 D HA 0.186 4.826 4.640 -0.000 0.000 0.248 103 D C -2.080 174.194 176.300 -0.044 0.000 1.096 103 D CA -1.663 52.320 54.000 -0.027 0.000 0.863 103 D CB 0.932 41.723 40.800 -0.016 0.000 1.156 103 D HN -0.072 nan 8.370 nan 0.000 0.450 104 P HA -0.049 nan 4.420 nan 0.000 0.261 104 P C 0.748 178.026 177.300 -0.037 0.000 1.183 104 P CA -0.029 63.044 63.100 -0.046 0.000 0.761 104 P CB 1.120 32.800 31.700 -0.032 0.000 0.785 105 R N 2.859 123.333 120.500 -0.043 0.000 2.152 105 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 105 R C 1.247 177.532 176.300 -0.026 0.000 1.117 105 R CA 1.433 57.513 56.100 -0.034 0.000 0.981 105 R CB -0.339 29.939 30.300 -0.037 0.000 0.870 105 R HN 0.641 nan 8.270 nan 0.000 0.451 106 G N -1.753 107.031 108.800 -0.026 0.000 2.532 106 G HA2 0.180 4.140 3.960 -0.000 0.000 0.291 106 G HA3 0.180 4.140 3.960 -0.000 0.000 0.291 106 G C 0.175 175.066 174.900 -0.016 0.000 1.349 106 G CA -0.246 44.842 45.100 -0.020 0.000 1.038 106 G HN 0.136 nan 8.290 nan 0.000 0.518 107 T N -0.347 114.200 114.554 -0.012 0.000 3.018 107 T HA 0.233 4.583 4.350 -0.000 0.000 0.246 107 T C 0.368 175.064 174.700 -0.006 0.000 1.026 107 T CA 0.554 62.649 62.100 -0.008 0.000 1.081 107 T CB 0.150 69.014 68.868 -0.006 0.000 0.970 107 T HN 0.528 nan 8.240 nan 0.000 0.475 108 E N 0.900 121.096 120.200 -0.007 0.000 2.293 108 E HA 0.517 4.867 4.350 -0.000 0.000 0.270 108 E C -1.385 175.210 176.600 -0.007 0.000 0.879 108 E CA -0.557 55.840 56.400 -0.005 0.000 0.756 108 E CB 2.384 32.082 29.700 -0.003 0.000 1.208 108 E HN 0.123 nan 8.360 nan 0.000 0.428 109 L N 2.943 124.164 121.223 -0.005 0.000 2.265 109 L HA 0.383 4.723 4.340 -0.000 0.000 0.289 109 L C -0.142 176.727 176.870 -0.003 0.000 1.033 109 L CA -0.683 54.153 54.840 -0.007 0.000 0.814 109 L CB 0.667 42.724 42.059 -0.005 0.000 1.203 109 L HN 0.330 nan 8.230 nan 0.000 0.423 110 K N 3.060 123.457 120.400 -0.006 0.000 2.258 110 K HA 0.594 4.914 4.320 -0.000 0.000 0.284 110 K C 0.493 177.096 176.600 0.004 0.000 1.051 110 K CA -0.143 56.144 56.287 -0.000 0.000 0.923 110 K CB 1.389 33.888 32.500 -0.003 0.000 1.046 110 K HN 0.819 nan 8.250 nan 0.000 0.474 111 G N 3.564 112.373 108.800 0.015 0.000 2.757 111 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.638 111 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.638 111 G C -2.798 172.124 174.900 0.037 0.000 1.344 111 G CA -1.111 44.006 45.100 0.029 0.000 0.855 111 G HN 0.459 nan 8.290 nan 0.000 0.537 112 P HA 0.681 nan 4.420 nan 0.000 0.276 112 P C -0.168 177.176 177.300 0.073 0.000 1.261 112 P CA -0.307 62.853 63.100 0.101 0.000 0.800 112 P CB 1.057 32.861 31.700 0.172 0.000 1.066 113 I N -0.635 119.988 120.570 0.088 0.000 2.802 113 I HA 0.399 4.569 4.170 -0.000 0.000 0.298 113 I C -0.002 176.176 176.117 0.101 0.000 1.176 113 I CA -1.383 59.927 61.300 0.017 0.000 1.025 113 I CB 2.255 40.260 38.000 0.009 0.000 1.243 113 I HN 0.322 nan 8.210 nan 0.000 0.424 114 A N 4.363 127.214 122.820 0.051 0.000 2.425 114 A HA 0.286 4.606 4.320 -0.000 0.000 0.249 114 A C 1.364 179.009 177.584 0.101 0.000 1.084 114 A CA -0.262 51.889 52.037 0.190 0.000 0.781 114 A CB 0.309 19.415 19.000 0.177 0.000 1.019 114 A HN 0.978 nan 8.150 nan 0.000 0.490 115 R N 1.468 122.029 120.500 0.101 0.000 2.096 115 R HA -0.216 4.124 4.340 -0.000 0.000 0.240 115 R C 0.963 177.282 176.300 0.032 0.000 1.139 115 R CA 2.053 58.186 56.100 0.055 0.000 0.952 115 R CB -0.540 29.787 30.300 0.045 0.000 0.854 115 R HN 0.676 nan 8.270 nan 0.000 0.436 116 E N 0.898 121.119 120.200 0.035 0.000 2.187 116 E HA -0.156 4.194 4.350 -0.000 0.000 0.199 116 E C 1.960 178.545 176.600 -0.024 0.000 1.004 116 E CA 1.676 58.080 56.400 0.006 0.000 0.813 116 E CB -0.177 29.535 29.700 0.019 0.000 0.736 116 E HN 0.247 nan 8.360 nan 0.000 0.468 117 V N 0.428 120.344 119.914 0.002 0.000 2.720 117 V HA -0.259 3.861 4.120 -0.000 0.000 0.256 117 V C 2.112 178.190 176.094 -0.027 0.000 1.082 117 V CA 1.501 63.806 62.300 0.008 0.000 1.101 117 V CB -0.838 31.027 31.823 0.071 0.000 0.693 117 V HN 0.361 nan 8.190 nan 0.000 0.479 118 A N -0.495 122.315 122.820 -0.017 0.000 1.858 118 A HA -0.272 4.048 4.320 -0.000 0.000 0.216 118 A C 2.098 179.637 177.584 -0.076 0.000 1.190 118 A CA 1.588 53.612 52.037 -0.021 0.000 0.617 118 A CB -0.569 18.429 19.000 -0.004 0.000 0.827 118 A HN 0.546 nan 8.150 nan 0.000 0.443 119 Q N -1.206 118.541 119.800 -0.088 0.000 2.585 119 Q HA -0.106 4.234 4.340 -0.000 0.000 0.219 119 Q C 1.733 177.613 176.000 -0.200 0.000 0.984 119 Q CA 0.799 56.536 55.803 -0.109 0.000 0.915 119 Q CB -0.050 28.638 28.738 -0.083 0.000 0.967 119 Q HN 0.590 nan 8.270 nan 0.000 0.530 120 R N -1.755 118.544 120.500 -0.336 0.000 2.437 120 R HA 0.163 4.503 4.340 -0.000 0.000 0.184 120 R C -0.334 175.526 176.300 -0.733 0.000 0.850 120 R CA 0.108 55.807 56.100 -0.669 0.000 1.073 120 R CB 0.898 30.519 30.300 -1.132 0.000 1.336 120 R HN 0.014 nan 8.270 nan 0.000 0.640 121 F N 0.357 120.295 119.950 -0.019 0.000 2.451 121 F HA 0.342 4.869 4.527 -0.000 0.000 0.367 121 F C 1.237 177.026 175.800 -0.018 0.000 1.100 121 F CA -0.881 57.105 58.000 -0.023 0.000 1.171 121 F CB 1.564 40.546 39.000 -0.031 0.000 1.405 121 F HN 0.111 nan 8.300 nan 0.000 0.482 122 G N 1.225 110.082 108.800 0.095 0.000 2.511 122 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.216 122 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.216 122 G C 1.837 176.775 174.900 0.062 0.000 1.218 122 G CA 1.268 46.401 45.100 0.055 0.000 0.788 122 G HN 0.579 nan 8.290 nan 0.000 0.560 123 S N 0.140 115.879 115.700 0.064 0.000 2.420 123 S HA -0.121 4.349 4.470 -0.000 0.000 0.237 123 S C 2.249 176.875 174.600 0.043 0.000 1.023 123 S CA 1.615 59.841 58.200 0.043 0.000 0.991 123 S CB -0.453 62.766 63.200 0.032 0.000 0.792 123 S HN 0.132 nan 8.310 nan 0.000 0.488 124 V N 2.214 122.171 119.914 0.072 0.000 2.379 124 V HA -0.032 4.088 4.120 -0.000 0.000 0.245 124 V C 3.140 179.265 176.094 0.052 0.000 1.044 124 V CA 1.498 63.831 62.300 0.056 0.000 1.036 124 V CB -1.478 30.398 31.823 0.089 0.000 0.664 124 V HN 0.671 nan 8.190 nan 0.000 0.453 125 A N 0.943 123.803 122.820 0.067 0.000 1.858 125 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 125 A C 2.336 179.939 177.584 0.031 0.000 1.190 125 A CA 2.057 54.122 52.037 0.046 0.000 0.617 125 A CB -0.896 18.129 19.000 0.041 0.000 0.827 125 A HN 0.688 nan 8.150 nan 0.000 0.443 126 S N -0.803 114.914 115.700 0.028 0.000 2.805 126 S HA 0.372 4.842 4.470 -0.000 0.000 0.230 126 S C 0.957 175.567 174.600 0.016 0.000 0.968 126 S CA 0.760 58.971 58.200 0.020 0.000 0.976 126 S CB -0.217 62.993 63.200 0.018 0.000 0.787 126 S HN 1.013 nan 8.310 nan 0.000 0.533 127 A N -0.269 122.561 122.820 0.018 0.000 2.551 127 A HA 0.791 5.111 4.320 -0.000 0.000 0.252 127 A C 0.851 178.442 177.584 0.011 0.000 1.199 127 A CA 0.129 52.173 52.037 0.012 0.000 0.972 127 A CB -0.003 19.002 19.000 0.008 0.000 1.153 127 A HN 0.719 nan 8.150 nan 0.000 0.559 128 A N -0.301 122.529 122.820 0.016 0.000 2.351 128 A HA 0.535 4.855 4.320 -0.000 0.000 0.257 128 A C 1.168 178.762 177.584 0.017 0.000 1.087 128 A CA 0.632 52.680 52.037 0.018 0.000 0.798 128 A CB 0.211 19.225 19.000 0.024 0.000 1.033 128 A HN 0.217 nan 8.150 nan 0.000 0.488 129 T N 1.375 115.940 114.554 0.018 0.000 2.904 129 T HA 0.178 4.528 4.350 -0.000 0.000 0.243 129 T C 0.586 175.300 174.700 0.023 0.000 1.024 129 T CA 1.022 63.133 62.100 0.018 0.000 1.158 129 T CB -0.144 68.734 68.868 0.017 0.000 0.867 129 T HN 0.619 nan 8.240 nan 0.000 0.429 130 M N 1.205 120.824 119.600 0.031 0.000 2.311 130 M HA 0.510 4.990 4.480 -0.000 0.000 0.325 130 M C -1.315 175.016 176.300 0.052 0.000 1.061 130 M CA -0.333 54.991 55.300 0.040 0.000 0.957 130 M CB 2.654 35.282 32.600 0.046 0.000 1.646 130 M HN 0.031 nan 8.290 nan 0.000 0.434 131 I N 3.632 124.232 120.570 0.051 0.000 2.466 131 I HA 0.379 4.549 4.170 -0.000 0.000 0.279 131 I C -0.374 175.783 176.117 0.068 0.000 1.033 131 I CA -0.743 60.594 61.300 0.062 0.000 1.123 131 I CB 1.273 39.300 38.000 0.045 0.000 1.237 131 I HN 0.429 nan 8.210 nan 0.000 0.460 132 V N 0.000 119.976 119.914 0.103 0.000 2.409 132 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 132 V CA 0.000 62.350 62.300 0.084 0.000 1.235 132 V CB 0.000 31.876 31.823 0.088 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556