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 2o1c_1_C DATA FIRST_RESID 6 DATA SEQUENCE YKRPVSILVV IYAQDTKRVL MLQRRDDPDF WQSVTGSVEE GETAPQAAMR DATA SEQUENCE EVKEEVTIDV VAEQLTLIDC QRTVEFEIFS HLRHRYAPGV TRNTESWFCL DATA SEQUENCE ALPHERQIVF TEHLAYKWLD APAAAALTKS WSNRQAIEQF VI 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 6 Y HA 0.000 nan 4.550 nan 0.000 0.201 6 Y C 0.000 175.823 175.900 -0.129 0.000 1.272 6 Y CA 0.000 58.053 58.100 -0.078 0.000 1.940 6 Y CB 0.000 38.440 38.460 -0.033 0.000 1.050 7 K N 2.937 123.289 120.400 -0.079 0.000 2.368 7 K HA 0.286 4.606 4.320 -0.000 0.000 0.282 7 K C -0.200 176.347 176.600 -0.089 0.000 1.035 7 K CA -0.569 55.559 56.287 -0.266 0.000 0.973 7 K CB 0.536 32.578 32.500 -0.763 0.000 0.957 7 K HN 0.695 nan 8.250 nan 0.000 0.474 8 R N 4.743 125.249 120.500 0.010 0.000 2.390 8 R HA 0.211 4.551 4.340 -0.000 0.000 0.291 8 R C -2.232 174.184 176.300 0.194 0.000 1.070 8 R CA -1.665 54.496 56.100 0.102 0.000 1.014 8 R CB 0.651 30.982 30.300 0.051 0.000 1.007 8 R HN 0.367 nan 8.270 nan 0.000 0.466 9 P HA 0.098 nan 4.420 nan 0.000 0.243 9 P C -0.766 176.521 177.300 -0.023 0.000 1.668 9 P CA -0.124 63.028 63.100 0.087 0.000 0.898 9 P CB 0.304 31.964 31.700 -0.066 0.000 1.637 10 V N 0.159 120.081 119.914 0.014 0.000 2.483 10 V HA 0.486 4.606 4.120 -0.000 0.000 0.297 10 V C 0.232 176.335 176.094 0.016 0.000 1.027 10 V CA -0.347 61.945 62.300 -0.013 0.000 0.855 10 V CB 1.896 33.715 31.823 -0.007 0.000 0.995 10 V HN 0.302 nan 8.190 nan 0.000 0.424 11 S N 4.958 120.669 115.700 0.017 0.000 2.685 11 S HA 0.886 5.356 4.470 -0.000 0.000 0.282 11 S C -1.259 173.402 174.600 0.102 0.000 1.159 11 S CA -0.757 57.476 58.200 0.055 0.000 0.833 11 S CB 2.300 65.541 63.200 0.069 0.000 1.151 11 S HN 0.395 nan 8.310 nan 0.000 0.485 12 I N 0.688 121.329 120.570 0.117 0.000 2.646 12 I HA 0.726 4.895 4.170 -0.000 0.000 0.299 12 I C -1.543 174.692 176.117 0.197 0.000 1.036 12 I CA -0.954 60.453 61.300 0.178 0.000 1.074 12 I CB 1.923 39.962 38.000 0.065 0.000 1.258 12 I HN 0.782 nan 8.210 nan 0.000 0.430 13 L N 7.421 128.822 121.223 0.296 0.000 2.381 13 L HA 0.705 5.045 4.340 -0.000 0.000 0.274 13 L C -1.519 175.468 176.870 0.194 0.000 0.988 13 L CA -0.393 54.566 54.840 0.198 0.000 0.824 13 L CB 1.794 43.946 42.059 0.155 0.000 1.263 13 L HN 0.287 nan 8.230 nan 0.000 0.410 14 V N 5.990 125.965 119.914 0.101 0.000 2.325 14 V HA 0.343 4.463 4.120 -0.000 0.000 0.280 14 V C -0.219 175.913 176.094 0.063 0.000 1.016 14 V CA -0.747 61.616 62.300 0.105 0.000 0.818 14 V CB 1.488 33.345 31.823 0.057 0.000 1.019 14 V HN 0.514 nan 8.190 nan 0.000 0.434 15 V N 6.834 126.789 119.914 0.068 0.000 2.397 15 V HA 0.275 4.395 4.120 -0.000 0.000 0.262 15 V C 0.298 176.509 176.094 0.195 0.000 1.047 15 V CA 0.173 62.523 62.300 0.083 0.000 1.003 15 V CB 0.331 32.182 31.823 0.046 0.000 1.037 15 V HN 0.628 nan 8.190 nan 0.000 0.480 16 I N 7.071 127.733 120.570 0.153 0.000 2.365 16 I HA 0.509 4.679 4.170 -0.000 0.000 0.291 16 I C -0.278 176.040 176.117 0.334 0.000 1.004 16 I CA -0.454 60.955 61.300 0.181 0.000 1.311 16 I CB 0.962 39.012 38.000 0.082 0.000 1.401 16 I HN 0.728 nan 8.210 nan 0.000 0.491 17 Y N 4.324 124.766 120.300 0.237 0.000 2.597 17 Y HA 0.821 5.371 4.550 -0.000 0.000 0.340 17 Y C -0.876 175.178 175.900 0.258 0.000 1.097 17 Y CA -1.625 56.668 58.100 0.321 0.000 1.037 17 Y CB 1.011 39.584 38.460 0.188 0.000 1.305 17 Y HN 0.523 nan 8.280 nan 0.000 0.463 18 A N 2.723 125.680 122.820 0.229 0.000 2.289 18 A HA 0.310 4.630 4.320 -0.000 0.000 0.298 18 A C 0.812 178.408 177.584 0.021 0.000 1.208 18 A CA -0.339 51.647 52.037 -0.085 0.000 0.845 18 A CB 0.552 19.368 19.000 -0.307 0.000 1.125 18 A HN 0.954 nan 8.150 nan 0.000 0.517 19 Q N 2.104 121.839 119.800 -0.108 0.000 2.291 19 Q HA -0.192 4.148 4.340 -0.000 0.000 0.205 19 Q C 0.518 176.545 176.000 0.046 0.000 0.970 19 Q CA 1.611 57.422 55.803 0.013 0.000 0.876 19 Q CB -0.159 28.533 28.738 -0.076 0.000 0.935 19 Q HN 0.810 nan 8.270 nan 0.000 0.455 20 D N 1.218 121.613 120.400 -0.008 0.000 2.240 20 D HA -0.107 4.533 4.640 -0.000 0.000 0.206 20 D C 1.738 178.061 176.300 0.038 0.000 0.963 20 D CA 1.632 55.647 54.000 0.024 0.000 0.863 20 D CB -0.274 40.563 40.800 0.062 0.000 0.973 20 D HN 0.380 nan 8.370 nan 0.000 0.501 21 T N -3.703 110.870 114.554 0.032 0.000 3.010 21 T HA 0.186 4.536 4.350 -0.000 0.000 0.257 21 T C 0.878 175.623 174.700 0.076 0.000 1.020 21 T CA -0.297 61.824 62.100 0.035 0.000 0.938 21 T CB 0.229 69.097 68.868 -0.000 0.000 1.049 21 T HN -0.127 nan 8.240 nan 0.000 0.522 22 K N 0.785 121.265 120.400 0.135 0.000 3.274 22 K HA -0.149 4.170 4.320 -0.000 0.000 0.305 22 K C 0.052 176.777 176.600 0.208 0.000 1.225 22 K CA 0.498 56.904 56.287 0.199 0.000 0.904 22 K CB -1.501 31.055 32.500 0.092 0.000 1.227 22 K HN 0.608 nan 8.250 nan 0.000 0.453 23 R N 0.449 121.075 120.500 0.209 0.000 2.643 23 R HA 0.220 4.560 4.340 -0.000 0.000 0.270 23 R C 0.391 176.999 176.300 0.513 0.000 1.061 23 R CA -0.111 56.167 56.100 0.298 0.000 1.107 23 R CB 0.664 31.138 30.300 0.289 0.000 0.999 23 R HN -0.146 nan 8.270 nan 0.000 0.460 24 V N 4.219 124.382 119.914 0.415 0.000 2.483 24 V HA 0.124 4.244 4.120 -0.000 0.000 0.295 24 V C -0.161 176.007 176.094 0.124 0.000 1.035 24 V CA -0.874 61.620 62.300 0.324 0.000 0.896 24 V CB 1.582 33.497 31.823 0.153 0.000 0.986 24 V HN 0.469 nan 8.190 nan 0.000 0.447 25 L N 6.815 127.927 121.223 -0.185 0.000 2.485 25 L HA 0.348 4.687 4.340 -0.000 0.000 0.279 25 L C -0.135 176.569 176.870 -0.277 0.000 1.124 25 L CA 0.674 55.108 54.840 -0.677 0.000 0.888 25 L CB 0.084 41.644 42.059 -0.831 0.000 1.217 25 L HN 0.498 nan 8.230 nan 0.000 0.464 26 M N 6.730 126.220 119.600 -0.183 0.000 2.364 26 M HA 0.465 4.945 4.480 -0.000 0.000 0.334 26 M C -0.842 175.505 176.300 0.078 0.000 1.107 26 M CA -0.430 54.880 55.300 0.017 0.000 0.988 26 M CB 1.571 34.243 32.600 0.120 0.000 1.673 26 M HN 0.407 nan 8.290 nan 0.000 0.441 27 L N 2.033 123.219 121.223 -0.060 0.000 2.381 27 L HA 0.470 4.810 4.340 -0.000 0.000 0.274 27 L C -0.060 176.486 176.870 -0.540 0.000 0.988 27 L CA -0.546 54.020 54.840 -0.456 0.000 0.824 27 L CB 2.137 43.590 42.059 -1.010 0.000 1.263 27 L HN 0.651 nan 8.230 nan 0.000 0.410 28 Q N 3.974 123.237 119.800 -0.896 0.000 2.294 28 Q HA 0.325 4.665 4.340 -0.000 0.000 0.257 28 Q C -0.508 175.267 176.000 -0.374 0.000 0.955 28 Q CA -0.600 54.490 55.803 -1.189 0.000 0.936 28 Q CB 1.012 28.671 28.738 -1.797 0.000 1.188 28 Q HN 0.520 nan 8.270 nan 0.000 0.420 29 R N 2.572 122.939 120.500 -0.223 0.000 2.594 29 R HA 0.122 4.462 4.340 -0.000 0.000 0.272 29 R C 0.978 177.193 176.300 -0.141 0.000 1.074 29 R CA 0.062 56.081 56.100 -0.135 0.000 1.105 29 R CB 0.755 30.961 30.300 -0.156 0.000 1.008 29 R HN 0.664 nan 8.270 nan 0.000 0.472 30 R N 0.916 121.338 120.500 -0.130 0.000 2.156 30 R HA -0.072 4.268 4.340 -0.000 0.000 0.207 30 R C 1.205 177.486 176.300 -0.031 0.000 1.040 30 R CA 1.126 57.182 56.100 -0.073 0.000 1.013 30 R CB 0.065 30.327 30.300 -0.063 0.000 0.931 30 R HN 0.707 nan 8.270 nan 0.000 0.465 31 D N 0.116 120.504 120.400 -0.020 0.000 2.277 31 D HA -0.121 4.519 4.640 -0.000 0.000 0.208 31 D C 0.096 176.453 176.300 0.094 0.000 0.962 31 D CA 0.862 54.888 54.000 0.044 0.000 0.865 31 D CB 0.042 40.884 40.800 0.071 0.000 0.939 31 D HN -0.049 nan 8.370 nan 0.000 0.510 32 D N -0.572 119.883 120.400 0.091 0.000 2.328 32 D HA 0.213 4.852 4.640 -0.000 0.000 0.243 32 D C -2.340 174.020 176.300 0.099 0.000 1.324 32 D CA -1.907 52.178 54.000 0.142 0.000 0.966 32 D CB 1.774 42.770 40.800 0.328 0.000 1.324 32 D HN -0.232 nan 8.370 nan 0.000 0.549 33 P HA 0.011 nan 4.420 nan 0.000 0.228 33 P C 0.535 177.867 177.300 0.054 0.000 1.151 33 P CA 0.622 63.716 63.100 -0.011 0.000 0.770 33 P CB 0.449 32.153 31.700 0.006 0.000 0.786 34 D N -1.906 118.573 120.400 0.131 0.000 2.333 34 D HA -0.005 4.635 4.640 -0.000 0.000 0.208 34 D C 0.133 176.629 176.300 0.326 0.000 0.984 34 D CA 0.390 54.512 54.000 0.204 0.000 0.873 34 D CB -0.081 40.780 40.800 0.102 0.000 0.935 34 D HN 0.134 nan 8.370 nan 0.000 0.521 35 F N 1.395 121.410 119.950 0.108 0.000 2.375 35 F HA 0.259 4.785 4.527 -0.000 0.000 0.362 35 F C -0.782 175.058 175.800 0.066 0.000 1.129 35 F CA -1.390 56.700 58.000 0.148 0.000 1.154 35 F CB 0.037 39.131 39.000 0.156 0.000 1.205 35 F HN -0.235 nan 8.300 nan 0.000 0.513 36 W N 5.791 127.341 121.300 0.417 0.000 2.551 36 W HA 0.614 5.274 4.660 -0.000 0.000 0.330 36 W C -0.676 175.998 176.519 0.259 0.000 1.063 36 W CA -0.359 57.115 57.345 0.215 0.000 1.222 36 W CB 1.317 30.819 29.460 0.070 0.000 1.349 36 W HN 0.522 nan 8.180 nan 0.000 0.536 37 Q N 0.348 120.315 119.800 0.278 0.000 2.575 37 Q HA 0.660 4.999 4.340 -0.000 0.000 0.290 37 Q C -0.800 175.202 176.000 0.002 0.000 0.963 37 Q CA -1.041 54.863 55.803 0.168 0.000 0.783 37 Q CB 1.603 30.417 28.738 0.126 0.000 1.467 37 Q HN 0.247 nan 8.270 nan 0.000 0.402 38 S N -0.002 115.696 115.700 -0.004 0.000 2.633 38 S HA 0.295 4.765 4.470 -0.000 0.000 0.257 38 S C 0.073 174.639 174.600 -0.056 0.000 1.265 38 S CA -0.637 57.535 58.200 -0.047 0.000 0.980 38 S CB 0.720 63.904 63.200 -0.027 0.000 1.017 38 S HN 0.405 nan 8.310 nan 0.000 0.577 39 V N 2.232 122.121 119.914 -0.041 0.000 2.585 39 V HA 0.336 4.456 4.120 -0.000 0.000 0.296 39 V C 0.685 176.793 176.094 0.022 0.000 1.035 39 V CA 0.295 62.590 62.300 -0.008 0.000 1.084 39 V CB 0.174 31.993 31.823 -0.008 0.000 0.953 39 V HN 1.053 nan 8.190 nan 0.000 0.483 40 T N 1.797 116.375 114.554 0.039 0.000 2.883 40 T HA 0.912 5.261 4.350 -0.000 0.000 0.296 40 T C -0.354 174.364 174.700 0.031 0.000 1.117 40 T CA -0.238 61.889 62.100 0.045 0.000 1.006 40 T CB 2.253 71.148 68.868 0.045 0.000 1.191 40 T HN 1.274 nan 8.240 nan 0.000 0.508 41 G N 0.238 109.058 108.800 0.033 0.000 2.411 41 G HA2 0.493 4.453 3.960 -0.000 0.000 0.295 41 G HA3 0.493 4.453 3.960 -0.000 0.000 0.295 41 G C -1.040 173.871 174.900 0.018 0.000 1.542 41 G CA -0.863 44.242 45.100 0.010 0.000 0.814 41 G HN 0.814 nan 8.290 nan 0.000 0.557 42 S N -1.011 114.691 115.700 0.004 0.000 2.592 42 S HA 0.449 4.919 4.470 -0.000 0.000 0.271 42 S C 0.578 175.178 174.600 -0.000 0.000 1.326 42 S CA -0.447 57.760 58.200 0.010 0.000 1.024 42 S CB 1.491 64.689 63.200 -0.003 0.000 0.921 42 S HN 0.717 nan 8.310 nan 0.000 0.527 43 V N 3.356 123.274 119.914 0.008 0.000 2.408 43 V HA 0.168 4.288 4.120 -0.000 0.000 0.267 43 V C 0.577 176.668 176.094 -0.004 0.000 1.047 43 V CA -0.288 62.011 62.300 -0.001 0.000 0.937 43 V CB 0.228 32.057 31.823 0.011 0.000 0.999 43 V HN 0.804 nan 8.190 nan 0.000 0.472 44 E N 3.055 123.247 120.200 -0.013 0.000 2.392 44 E HA 0.172 4.521 4.350 -0.000 0.000 0.256 44 E C 0.128 176.723 176.600 -0.008 0.000 1.145 44 E CA -0.493 55.900 56.400 -0.013 0.000 0.929 44 E CB 0.660 30.349 29.700 -0.020 0.000 0.998 44 E HN 0.578 nan 8.360 nan 0.000 0.442 45 E N 0.059 120.255 120.200 -0.007 0.000 2.398 45 E HA 0.037 4.386 4.350 -0.000 0.000 0.263 45 E C 0.806 177.402 176.600 -0.006 0.000 1.046 45 E CA 0.841 57.239 56.400 -0.004 0.000 0.908 45 E CB 0.991 30.690 29.700 -0.002 0.000 0.963 45 E HN 0.824 nan 8.360 nan 0.000 0.431 46 G N 2.882 111.679 108.800 -0.004 0.000 2.212 46 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.266 46 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.266 46 G C 0.373 175.270 174.900 -0.005 0.000 0.978 46 G CA 0.851 45.949 45.100 -0.004 0.000 0.632 46 G HN 0.524 nan 8.290 nan 0.000 0.537 47 E N 0.314 120.510 120.200 -0.007 0.000 2.242 47 E HA 0.590 4.940 4.350 -0.000 0.000 0.275 47 E C 0.084 176.682 176.600 -0.004 0.000 1.002 47 E CA -0.192 56.202 56.400 -0.010 0.000 0.841 47 E CB 1.022 30.711 29.700 -0.017 0.000 1.109 47 E HN 0.067 nan 8.360 nan 0.000 0.394 48 T N 1.748 116.300 114.554 -0.004 0.000 2.927 48 T HA 0.425 4.774 4.350 -0.000 0.000 0.281 48 T C 1.003 175.708 174.700 0.008 0.000 0.998 48 T CA 0.206 62.314 62.100 0.012 0.000 1.019 48 T CB 1.250 70.129 68.868 0.019 0.000 1.061 48 T HN 0.606 nan 8.240 nan 0.000 0.518 49 A N 3.754 126.609 122.820 0.057 0.000 1.883 49 A HA 0.056 4.376 4.320 -0.000 0.000 0.217 49 A C -0.492 177.028 177.584 -0.105 0.000 1.186 49 A CA 1.425 53.512 52.037 0.084 0.000 0.624 49 A CB -1.781 17.386 19.000 0.279 0.000 0.822 49 A HN 0.688 nan 8.150 nan 0.000 0.444 50 P HA -0.175 nan 4.420 nan 0.000 0.218 50 P C 1.460 178.622 177.300 -0.230 0.000 1.148 50 P CA 1.531 64.487 63.100 -0.240 0.000 0.822 50 P CB -0.088 31.637 31.700 0.041 0.000 0.784 51 Q N -0.891 118.838 119.800 -0.119 0.000 2.046 51 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 51 Q C 2.296 178.224 176.000 -0.119 0.000 0.975 51 Q CA 1.516 57.261 55.803 -0.096 0.000 0.836 51 Q CB -0.736 27.971 28.738 -0.051 0.000 0.896 51 Q HN 0.145 nan 8.270 nan 0.000 0.428 52 A N 1.234 123.982 122.820 -0.120 0.000 1.908 52 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 52 A C 2.293 179.782 177.584 -0.160 0.000 1.181 52 A CA 1.822 53.793 52.037 -0.110 0.000 0.627 52 A CB -0.927 18.027 19.000 -0.076 0.000 0.818 52 A HN 0.420 nan 8.150 nan 0.000 0.445 53 A N -0.456 122.185 122.820 -0.299 0.000 1.877 53 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 53 A C 2.287 179.732 177.584 -0.232 0.000 1.186 53 A CA 1.896 53.710 52.037 -0.373 0.000 0.620 53 A CB -0.576 17.888 19.000 -0.894 0.000 0.822 53 A HN 0.553 nan 8.150 nan 0.000 0.443 54 M N -1.310 118.166 119.600 -0.208 0.000 2.086 54 M HA -0.156 4.324 4.480 -0.000 0.000 0.261 54 M C 2.444 178.694 176.300 -0.084 0.000 1.067 54 M CA 1.999 57.226 55.300 -0.122 0.000 1.116 54 M CB -0.522 32.019 32.600 -0.098 0.000 1.348 54 M HN 0.512 nan 8.290 nan 0.000 0.407 55 R N 0.679 121.129 120.500 -0.082 0.000 2.081 55 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 55 R C 1.933 178.204 176.300 -0.049 0.000 1.131 55 R CA 1.415 57.480 56.100 -0.058 0.000 0.960 55 R CB -0.013 30.255 30.300 -0.055 0.000 0.856 55 R HN 0.316 nan 8.270 nan 0.000 0.436 56 E N 0.067 120.234 120.200 -0.055 0.000 2.152 56 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 56 E C 2.046 178.632 176.600 -0.023 0.000 0.983 56 E CA 0.914 57.294 56.400 -0.035 0.000 0.818 56 E CB 0.027 29.708 29.700 -0.033 0.000 0.758 56 E HN 0.217 nan 8.360 nan 0.000 0.467 57 V N 1.682 121.575 119.914 -0.036 0.000 2.427 57 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 57 V C 2.184 178.268 176.094 -0.018 0.000 1.051 57 V CA 1.647 63.932 62.300 -0.024 0.000 1.048 57 V CB -0.332 31.473 31.823 -0.030 0.000 0.666 57 V HN 0.213 nan 8.190 nan 0.000 0.456 58 K N -0.039 120.347 120.400 -0.024 0.000 2.057 58 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 58 K C 2.122 178.713 176.600 -0.015 0.000 1.049 58 K CA 1.802 58.077 56.287 -0.020 0.000 0.931 58 K CB -0.184 32.301 32.500 -0.026 0.000 0.714 58 K HN 0.544 nan 8.250 nan 0.000 0.440 59 E N 0.579 120.771 120.200 -0.014 0.000 2.076 59 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 59 E C 1.950 178.555 176.600 0.008 0.000 0.979 59 E CA 0.843 57.236 56.400 -0.010 0.000 0.807 59 E CB 0.184 29.873 29.700 -0.017 0.000 0.761 59 E HN 0.339 nan 8.360 nan 0.000 0.454 60 E N 0.206 120.422 120.200 0.027 0.000 2.140 60 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 60 E C 1.763 178.415 176.600 0.088 0.000 0.973 60 E CA 1.228 57.676 56.400 0.080 0.000 0.829 60 E CB 0.609 30.377 29.700 0.113 0.000 0.781 60 E HN 0.180 nan 8.360 nan 0.000 0.466 61 V N -2.790 117.145 119.914 0.036 0.000 3.330 61 V HA 0.203 4.323 4.120 -0.000 0.000 0.309 61 V C 0.206 176.298 176.094 -0.002 0.000 1.481 61 V CA -0.072 62.239 62.300 0.018 0.000 1.068 61 V CB 0.125 31.935 31.823 -0.021 0.000 0.935 61 V HN 0.089 nan 8.190 nan 0.000 0.453 62 T N 1.130 115.681 114.554 -0.005 0.000 4.096 62 T HA -0.212 4.138 4.350 -0.000 0.000 0.343 62 T C 0.004 174.698 174.700 -0.010 0.000 0.756 62 T CA 1.511 63.603 62.100 -0.014 0.000 1.914 62 T CB -2.246 66.607 68.868 -0.026 0.000 1.873 62 T HN 0.686 nan 8.240 nan 0.000 0.850 63 I N 1.160 121.727 120.570 -0.006 0.000 2.362 63 I HA 0.344 4.513 4.170 -0.000 0.000 0.289 63 I C 0.063 176.175 176.117 -0.009 0.000 0.994 63 I CA -0.672 60.627 61.300 -0.001 0.000 1.158 63 I CB 1.394 39.400 38.000 0.010 0.000 1.315 63 I HN 0.044 nan 8.210 nan 0.000 0.451 64 D N 6.150 126.544 120.400 -0.009 0.000 2.412 64 D HA 0.184 4.824 4.640 -0.000 0.000 0.224 64 D C 0.805 177.097 176.300 -0.013 0.000 1.093 64 D CA -0.256 53.736 54.000 -0.014 0.000 0.850 64 D CB 1.904 42.696 40.800 -0.013 0.000 1.046 64 D HN 0.237 nan 8.370 nan 0.000 0.507 65 V N 3.739 123.643 119.914 -0.017 0.000 2.427 65 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 65 V C 2.423 178.510 176.094 -0.012 0.000 1.051 65 V CA 1.820 64.111 62.300 -0.015 0.000 1.048 65 V CB -0.414 31.397 31.823 -0.020 0.000 0.666 65 V HN 0.680 nan 8.190 nan 0.000 0.456 66 V N -1.048 118.857 119.914 -0.014 0.000 2.453 66 V HA -0.018 4.102 4.120 -0.000 0.000 0.247 66 V C 2.493 178.582 176.094 -0.008 0.000 1.048 66 V CA 1.541 63.835 62.300 -0.010 0.000 1.049 66 V CB -1.273 30.543 31.823 -0.011 0.000 0.672 66 V HN 0.358 nan 8.190 nan 0.000 0.457 67 A N 0.605 123.419 122.820 -0.009 0.000 1.845 67 A HA -0.107 4.212 4.320 -0.000 0.000 0.215 67 A C 1.449 179.030 177.584 -0.006 0.000 1.195 67 A CA 1.311 53.343 52.037 -0.007 0.000 0.616 67 A CB -0.618 18.377 19.000 -0.008 0.000 0.832 67 A HN 0.733 nan 8.150 nan 0.000 0.443 68 E N -0.610 119.587 120.200 -0.006 0.000 2.392 68 E HA 0.217 4.566 4.350 -0.000 0.000 0.256 68 E C -0.548 176.048 176.600 -0.007 0.000 1.145 68 E CA -0.161 56.235 56.400 -0.005 0.000 0.929 68 E CB 0.254 29.951 29.700 -0.005 0.000 0.998 68 E HN 0.371 nan 8.360 nan 0.000 0.442 69 Q N 1.254 121.049 119.800 -0.008 0.000 3.041 69 Q HA 0.223 4.563 4.340 -0.000 0.000 0.372 69 Q C -0.808 175.186 176.000 -0.011 0.000 1.241 69 Q CA -0.093 55.706 55.803 -0.007 0.000 1.010 69 Q CB 0.016 28.751 28.738 -0.005 0.000 1.467 69 Q HN 0.262 nan 8.270 nan 0.000 0.462 70 L N -0.531 120.684 121.223 -0.013 0.000 2.416 70 L HA 0.551 4.890 4.340 -0.000 0.000 0.262 70 L C 0.228 177.095 176.870 -0.005 0.000 1.093 70 L CA -0.630 54.200 54.840 -0.017 0.000 0.801 70 L CB 1.427 43.473 42.059 -0.022 0.000 1.191 70 L HN 0.058 nan 8.230 nan 0.000 0.459 71 T N 2.295 116.848 114.554 -0.002 0.000 2.833 71 T HA 0.393 4.743 4.350 -0.000 0.000 0.297 71 T C -0.625 174.098 174.700 0.039 0.000 1.015 71 T CA -0.367 61.745 62.100 0.020 0.000 0.963 71 T CB 1.237 70.120 68.868 0.025 0.000 0.955 71 T HN 0.218 nan 8.240 nan 0.000 0.449 72 L N 5.037 126.292 121.223 0.054 0.000 2.278 72 L HA 0.574 4.914 4.340 -0.000 0.000 0.287 72 L C -0.979 175.988 176.870 0.161 0.000 1.072 72 L CA -0.275 54.623 54.840 0.096 0.000 0.819 72 L CB 0.067 42.160 42.059 0.056 0.000 1.176 72 L HN 0.523 nan 8.230 nan 0.000 0.435 73 I N 4.743 125.425 120.570 0.185 0.000 2.359 73 I HA 0.257 4.426 4.170 -0.000 0.000 0.294 73 I C -0.142 176.059 176.117 0.139 0.000 0.987 73 I CA -0.213 61.176 61.300 0.149 0.000 1.225 73 I CB 1.310 39.375 38.000 0.109 0.000 1.366 73 I HN 0.526 nan 8.210 nan 0.000 0.466 74 D N 5.299 125.710 120.400 0.018 0.000 2.336 74 D HA 0.105 4.745 4.640 -0.000 0.000 0.249 74 D C 0.512 176.594 176.300 -0.362 0.000 1.213 74 D CA -0.156 53.607 54.000 -0.394 0.000 0.870 74 D CB 1.076 41.735 40.800 -0.235 0.000 1.076 74 D HN 0.582 nan 8.370 nan 0.000 0.483 75 C N 3.017 121.998 119.300 -0.533 0.000 2.491 75 C HA -0.011 4.448 4.460 -0.000 0.000 0.277 75 C C 1.173 175.996 174.990 -0.279 0.000 1.455 75 C CA -0.033 58.658 59.018 -0.544 0.000 1.758 75 C CB -1.498 25.601 27.740 -1.069 0.000 1.745 75 C HN 0.752 nan 8.230 nan 0.000 0.558 76 Q N -0.139 119.491 119.800 -0.283 0.000 2.453 76 Q HA -0.188 4.152 4.340 -0.000 0.000 0.294 76 Q C -0.315 175.598 176.000 -0.146 0.000 1.295 76 Q CA 0.713 56.413 55.803 -0.172 0.000 0.853 76 Q CB -0.881 27.816 28.738 -0.068 0.000 1.193 76 Q HN 0.641 nan 8.270 nan 0.000 0.461 77 R N 0.211 120.565 120.500 -0.242 0.000 2.575 77 R HA 0.532 4.871 4.340 -0.000 0.000 0.293 77 R C -0.670 175.311 176.300 -0.533 0.000 0.983 77 R CA -0.446 55.450 56.100 -0.340 0.000 0.887 77 R CB 2.148 32.251 30.300 -0.328 0.000 1.184 77 R HN -0.041 nan 8.270 nan 0.000 0.445 78 T N 2.249 116.528 114.554 -0.458 0.000 2.841 78 T HA 0.458 4.808 4.350 -0.000 0.000 0.285 78 T C -0.148 174.327 174.700 -0.376 0.000 0.991 78 T CA -0.625 61.235 62.100 -0.399 0.000 0.966 78 T CB 1.679 70.421 68.868 -0.210 0.000 0.962 78 T HN 0.416 nan 8.240 nan 0.000 0.438 79 V N 0.775 120.474 119.914 -0.359 0.000 3.046 79 V HA 0.825 4.945 4.120 -0.000 0.000 0.316 79 V C -0.700 175.371 176.094 -0.037 0.000 1.104 79 V CA -1.021 61.212 62.300 -0.112 0.000 1.006 79 V CB 2.211 34.051 31.823 0.029 0.000 1.058 79 V HN 0.868 nan 8.190 nan 0.000 0.440 80 E N 1.164 121.411 120.200 0.078 0.000 2.248 80 E HA 0.687 5.037 4.350 -0.000 0.000 0.267 80 E C -1.899 174.816 176.600 0.192 0.000 0.877 80 E CA -0.671 55.708 56.400 -0.034 0.000 0.759 80 E CB 2.219 31.891 29.700 -0.047 0.000 1.182 80 E HN 0.771 nan 8.360 nan 0.000 0.418 81 F N 0.686 120.694 119.950 0.096 0.000 2.626 81 F HA 0.505 5.031 4.527 -0.000 0.000 0.311 81 F C -0.596 175.230 175.800 0.044 0.000 1.088 81 F CA -1.428 56.682 58.000 0.183 0.000 0.949 81 F CB 0.816 39.933 39.000 0.194 0.000 1.322 81 F HN 0.236 nan 8.300 nan 0.000 0.461 82 E N 2.149 122.563 120.200 0.357 0.000 2.351 82 E HA 0.279 4.629 4.350 -0.000 0.000 0.266 82 E C -0.430 176.286 176.600 0.195 0.000 1.031 82 E CA -0.003 56.509 56.400 0.187 0.000 0.911 82 E CB 0.278 30.094 29.700 0.193 0.000 0.986 82 E HN 0.602 nan 8.360 nan 0.000 0.446 83 I N 5.156 125.735 120.570 0.016 0.000 2.752 83 I HA -0.083 4.087 4.170 -0.000 0.000 0.289 83 I C 0.286 176.460 176.117 0.096 0.000 1.197 83 I CA -0.055 61.224 61.300 -0.034 0.000 1.432 83 I CB 0.085 37.922 38.000 -0.271 0.000 1.359 83 I HN 0.460 nan 8.210 nan 0.000 0.571 84 F N 5.180 125.171 119.950 0.069 0.000 2.623 84 F HA -0.067 4.460 4.527 -0.000 0.000 0.383 84 F C 1.876 177.630 175.800 -0.077 0.000 1.077 84 F CA 0.249 58.232 58.000 -0.028 0.000 1.268 84 F CB -0.204 38.682 39.000 -0.190 0.000 1.053 84 F HN 0.532 nan 8.300 nan 0.000 0.571 85 S N 1.698 117.546 115.700 0.247 0.000 2.380 85 S HA -0.303 4.167 4.470 -0.000 0.000 0.229 85 S C 1.726 176.449 174.600 0.205 0.000 1.043 85 S CA 2.126 60.442 58.200 0.194 0.000 1.038 85 S CB -0.722 62.600 63.200 0.202 0.000 0.872 85 S HN 0.835 nan 8.310 nan 0.000 0.456 86 H N -0.487 118.723 119.070 0.234 0.000 2.551 86 H HA 0.332 4.888 4.556 -0.000 0.000 0.266 86 H C 1.324 176.868 175.328 0.360 0.000 0.977 86 H CA 0.454 56.649 56.048 0.244 0.000 1.163 86 H CB -0.200 29.662 29.762 0.166 0.000 1.381 86 H HN 0.306 nan 8.280 nan 0.000 0.581 87 L N -0.398 120.834 121.223 0.015 0.000 2.693 87 L HA 0.287 4.627 4.340 -0.000 0.000 0.235 87 L C 2.359 179.203 176.870 -0.044 0.000 1.127 87 L CA -0.078 54.783 54.840 0.035 0.000 0.914 87 L CB 0.059 42.146 42.059 0.046 0.000 1.193 87 L HN 0.152 nan 8.230 nan 0.000 0.502 88 R N 0.428 120.983 120.500 0.091 0.000 2.096 88 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 88 R C 2.498 178.877 176.300 0.132 0.000 1.127 88 R CA 1.518 57.701 56.100 0.137 0.000 0.968 88 R CB -0.222 30.142 30.300 0.107 0.000 0.861 88 R HN 0.527 nan 8.270 nan 0.000 0.440 89 H N -0.305 118.873 119.070 0.181 0.000 2.466 89 H HA -0.158 4.398 4.556 -0.000 0.000 0.297 89 H C 1.207 176.632 175.328 0.162 0.000 1.113 89 H CA 1.260 57.398 56.048 0.151 0.000 1.273 89 H CB -0.318 29.515 29.762 0.119 0.000 1.371 89 H HN 0.235 nan 8.280 nan 0.000 0.528 90 R N 0.085 120.379 120.500 -0.343 0.000 2.235 90 R HA 0.018 4.358 4.340 -0.000 0.000 0.213 90 R C 0.034 176.212 176.300 -0.203 0.000 1.059 90 R CA 0.400 56.335 56.100 -0.274 0.000 0.997 90 R CB 0.037 30.024 30.300 -0.522 0.000 0.884 90 R HN 0.337 nan 8.270 nan 0.000 0.462 91 Y N -0.165 120.131 120.300 -0.006 0.000 2.519 91 Y HA 0.439 4.989 4.550 -0.000 0.000 0.324 91 Y C 0.586 176.255 175.900 -0.386 0.000 1.214 91 Y CA -1.331 56.729 58.100 -0.067 0.000 1.260 91 Y CB 0.538 38.935 38.460 -0.105 0.000 1.311 91 Y HN -0.091 nan 8.280 nan 0.000 0.505 92 A N 1.994 124.515 122.820 -0.498 0.000 2.498 92 A HA 0.304 4.624 4.320 -0.000 0.000 0.239 92 A C -2.493 174.796 177.584 -0.492 0.000 1.068 92 A CA -1.265 50.133 52.037 -1.064 0.000 0.766 92 A CB -0.777 17.892 19.000 -0.551 0.000 1.003 92 A HN 0.468 nan 8.150 nan 0.000 0.497 93 P HA 0.219 nan 4.420 nan 0.000 0.262 93 P C 1.093 178.322 177.300 -0.119 0.000 1.182 93 P CA 1.936 64.936 63.100 -0.166 0.000 0.761 93 P CB 0.542 32.187 31.700 -0.093 0.000 0.795 94 G N 1.382 110.138 108.800 -0.075 0.000 2.254 94 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.225 94 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.225 94 G C 0.029 174.887 174.900 -0.069 0.000 1.003 94 G CA -0.180 44.885 45.100 -0.058 0.000 0.622 94 G HN 0.535 nan 8.290 nan 0.000 0.507 95 V N 1.646 121.505 119.914 -0.091 0.000 2.455 95 V HA 0.601 4.721 4.120 -0.000 0.000 0.273 95 V C 1.188 177.190 176.094 -0.154 0.000 1.045 95 V CA 1.426 63.657 62.300 -0.114 0.000 0.976 95 V CB 1.289 33.054 31.823 -0.097 0.000 0.993 95 V HN 0.434 nan 8.190 nan 0.000 0.475 96 T N 5.138 119.593 114.554 -0.164 0.000 3.009 96 T HA 0.289 4.638 4.350 -0.000 0.000 0.267 96 T C 0.582 175.169 174.700 -0.188 0.000 0.942 96 T CA -0.006 62.004 62.100 -0.151 0.000 0.883 96 T CB 0.092 68.919 68.868 -0.067 0.000 1.192 96 T HN 0.603 nan 8.240 nan 0.000 0.524 97 R N 1.733 122.097 120.500 -0.227 0.000 2.686 97 R HA 0.588 4.928 4.340 -0.000 0.000 0.286 97 R C -1.463 174.624 176.300 -0.355 0.000 0.969 97 R CA -0.738 55.218 56.100 -0.241 0.000 0.898 97 R CB 1.652 31.866 30.300 -0.143 0.000 1.183 97 R HN 0.097 nan 8.270 nan 0.000 0.456 98 N N 0.016 118.413 118.700 -0.505 0.000 2.321 98 N HA 0.288 5.028 4.740 -0.000 0.000 0.299 98 N C -1.488 173.644 175.510 -0.628 0.000 1.048 98 N CA -0.264 52.432 53.050 -0.591 0.000 0.836 98 N CB 1.935 39.984 38.487 -0.729 0.000 1.269 98 N HN 0.334 nan 8.380 nan 0.000 0.486 99 T N 1.970 116.302 114.554 -0.370 0.000 2.749 99 T HA 0.265 4.615 4.350 -0.000 0.000 0.287 99 T C -0.815 173.766 174.700 -0.198 0.000 0.970 99 T CA -0.409 61.532 62.100 -0.265 0.000 0.980 99 T CB 0.669 69.446 68.868 -0.152 0.000 0.924 99 T HN 0.465 nan 8.240 nan 0.000 0.456 100 E N 2.171 122.279 120.200 -0.154 0.000 2.210 100 E HA 0.510 4.860 4.350 -0.000 0.000 0.266 100 E C -1.074 175.522 176.600 -0.008 0.000 0.883 100 E CA -0.604 55.808 56.400 0.019 0.000 0.761 100 E CB 1.126 30.969 29.700 0.238 0.000 1.156 100 E HN 0.463 nan 8.360 nan 0.000 0.412 101 S N 3.327 119.086 115.700 0.099 0.000 2.472 101 S HA 0.433 4.903 4.470 -0.000 0.000 0.303 101 S C -1.236 173.537 174.600 0.289 0.000 1.099 101 S CA -0.769 57.461 58.200 0.051 0.000 1.077 101 S CB 0.487 63.749 63.200 0.104 0.000 1.031 101 S HN 0.377 nan 8.310 nan 0.000 0.487 102 W N 2.657 123.878 121.300 -0.132 0.000 2.417 102 W HA 0.648 5.308 4.660 -0.000 0.000 0.317 102 W C -0.781 175.485 176.519 -0.422 0.000 1.121 102 W CA -1.397 55.856 57.345 -0.154 0.000 1.208 102 W CB -0.004 29.330 29.460 -0.210 0.000 1.253 102 W HN 0.448 nan 8.180 nan 0.000 0.533 103 F N 1.021 121.018 119.950 0.079 0.000 2.613 103 F HA 0.567 5.094 4.527 -0.000 0.000 0.314 103 F C -0.249 175.537 175.800 -0.022 0.000 1.075 103 F CA -0.874 57.123 58.000 -0.005 0.000 0.945 103 F CB 1.528 40.540 39.000 0.020 0.000 1.310 103 F HN 0.015 nan 8.300 nan 0.000 0.467 104 C N 2.422 121.831 119.300 0.183 0.000 2.634 104 C HA 0.763 5.223 4.460 -0.000 0.000 0.313 104 C C -1.018 174.099 174.990 0.211 0.000 1.198 104 C CA -1.014 58.126 59.018 0.203 0.000 1.605 104 C CB 1.659 29.527 27.740 0.213 0.000 2.196 104 C HN 0.735 nan 8.230 nan 0.000 0.486 105 L N 3.135 124.473 121.223 0.193 0.000 2.482 105 L HA 0.650 4.990 4.340 -0.000 0.000 0.269 105 L C -0.382 176.380 176.870 -0.180 0.000 0.967 105 L CA -0.026 54.841 54.840 0.044 0.000 0.851 105 L CB 1.289 43.373 42.059 0.042 0.000 1.242 105 L HN 0.856 nan 8.230 nan 0.000 0.404 106 A N 6.360 128.980 122.820 -0.333 0.000 2.260 106 A HA 0.696 5.015 4.320 -0.000 0.000 0.308 106 A C -0.740 176.644 177.584 -0.334 0.000 1.254 106 A CA -0.474 51.149 52.037 -0.689 0.000 0.874 106 A CB 0.664 19.276 19.000 -0.646 0.000 1.153 106 A HN 0.704 nan 8.150 nan 0.000 0.527 107 L N 3.713 124.764 121.223 -0.286 0.000 2.343 107 L HA 0.338 4.678 4.340 -0.000 0.000 0.275 107 L C -1.558 175.169 176.870 -0.239 0.000 1.056 107 L CA -2.084 52.658 54.840 -0.163 0.000 0.804 107 L CB 1.709 43.747 42.059 -0.036 0.000 1.203 107 L HN 0.459 nan 8.230 nan 0.000 0.440 108 P HA -0.113 nan 4.420 nan 0.000 0.215 108 P C -0.173 176.656 177.300 -0.784 0.000 1.157 108 P CA 1.596 64.387 63.100 -0.515 0.000 0.868 108 P CB 0.203 31.605 31.700 -0.497 0.000 0.788 109 H N -2.921 116.065 119.070 -0.140 0.000 2.943 109 H HA 0.320 4.875 4.556 -0.000 0.000 0.323 109 H C -0.192 174.918 175.328 -0.363 0.000 1.296 109 H CA -0.854 55.069 56.048 -0.207 0.000 1.155 109 H CB 0.523 30.194 29.762 -0.152 0.000 1.882 109 H HN -0.075 nan 8.280 nan 0.000 0.553 110 E N 1.371 121.321 120.200 -0.416 0.000 2.383 110 E HA 0.284 4.634 4.350 -0.000 0.000 0.264 110 E C 0.294 176.694 176.600 -0.333 0.000 1.050 110 E CA -0.190 55.655 56.400 -0.925 0.000 0.896 110 E CB 1.195 30.220 29.700 -1.124 0.000 0.982 110 E HN 0.429 nan 8.360 nan 0.000 0.424 111 R N 0.537 121.007 120.500 -0.051 0.000 2.764 111 R HA 0.212 4.552 4.340 -0.000 0.000 0.270 111 R C -1.112 175.408 176.300 0.366 0.000 1.014 111 R CA -1.098 55.105 56.100 0.171 0.000 0.904 111 R CB 0.769 31.155 30.300 0.144 0.000 1.236 111 R HN 0.446 nan 8.270 nan 0.000 0.466 112 Q N 2.172 122.105 119.800 0.222 0.000 2.330 112 Q HA 0.197 4.537 4.340 -0.000 0.000 0.279 112 Q C -0.387 175.597 176.000 -0.027 0.000 1.024 112 Q CA -0.151 55.749 55.803 0.163 0.000 0.900 112 Q CB 0.616 29.435 28.738 0.136 0.000 1.221 112 Q HN 0.360 nan 8.270 nan 0.000 0.396 113 I N 3.086 123.421 120.570 -0.392 0.000 2.378 113 I HA 0.194 4.364 4.170 -0.000 0.000 0.291 113 I C -0.331 175.671 176.117 -0.192 0.000 0.992 113 I CA -1.067 59.996 61.300 -0.395 0.000 1.154 113 I CB 1.800 39.362 38.000 -0.730 0.000 1.315 113 I HN 0.504 nan 8.210 nan 0.000 0.448 114 V N 7.551 127.405 119.914 -0.100 0.000 2.322 114 V HA 0.195 4.315 4.120 -0.000 0.000 0.258 114 V C -0.064 175.986 176.094 -0.072 0.000 1.074 114 V CA -0.505 61.718 62.300 -0.128 0.000 0.909 114 V CB -0.620 31.139 31.823 -0.108 0.000 1.090 114 V HN 0.485 nan 8.190 nan 0.000 0.486 115 F N 2.276 122.182 119.950 -0.074 0.000 2.399 115 F HA 0.695 5.222 4.527 -0.000 0.000 0.334 115 F C 1.073 176.874 175.800 0.001 0.000 1.097 115 F CA -0.580 57.403 58.000 -0.027 0.000 1.076 115 F CB 1.143 40.142 39.000 -0.001 0.000 1.162 115 F HN 0.370 nan 8.300 nan 0.000 0.495 116 T N -1.889 112.727 114.554 0.103 0.000 3.018 116 T HA 0.238 4.588 4.350 -0.000 0.000 0.246 116 T C 0.832 175.559 174.700 0.047 0.000 1.026 116 T CA 0.537 62.640 62.100 0.006 0.000 1.081 116 T CB -0.187 68.678 68.868 -0.005 0.000 0.970 116 T HN 0.717 nan 8.240 nan 0.000 0.475 117 E N -0.267 119.993 120.200 0.100 0.000 2.485 117 E HA 0.191 4.540 4.350 -0.000 0.000 0.213 117 E C 0.211 176.744 176.600 -0.112 0.000 0.923 117 E CA -0.214 56.163 56.400 -0.038 0.000 1.054 117 E CB 0.473 30.094 29.700 -0.132 0.000 1.077 117 E HN 0.548 nan 8.360 nan 0.000 0.509 118 H N 0.104 119.244 119.070 0.117 0.000 2.517 118 H HA 0.115 4.671 4.556 -0.000 0.000 0.346 118 H C 0.755 176.130 175.328 0.078 0.000 1.222 118 H CA -0.428 55.616 56.048 -0.006 0.000 1.314 118 H CB 2.045 31.710 29.762 -0.161 0.000 1.609 118 H HN -0.004 nan 8.280 nan 0.000 0.571 119 L N 0.411 121.630 121.223 -0.006 0.000 2.209 119 L HA 0.272 4.612 4.340 -0.000 0.000 0.207 119 L C 0.429 177.230 176.870 -0.115 0.000 1.094 119 L CA 1.178 56.018 54.840 -0.001 0.000 0.790 119 L CB -0.157 41.840 42.059 -0.102 0.000 0.932 119 L HN 0.680 nan 8.230 nan 0.000 0.447 120 A N -2.309 120.160 122.820 -0.585 0.000 2.586 120 A HA 0.567 4.887 4.320 -0.000 0.000 0.290 120 A C -1.851 175.257 177.584 -0.792 0.000 1.086 120 A CA -0.128 51.474 52.037 -0.725 0.000 0.665 120 A CB 0.521 19.373 19.000 -0.248 0.000 1.279 120 A HN 0.281 nan 8.150 nan 0.000 0.423 121 Y N -0.507 119.431 120.300 -0.604 0.000 2.609 121 Y HA 0.895 5.445 4.550 -0.000 0.000 0.342 121 Y C -0.813 175.079 175.900 -0.014 0.000 1.058 121 Y CA -1.252 56.664 58.100 -0.306 0.000 1.055 121 Y CB 1.669 39.900 38.460 -0.381 0.000 1.292 121 Y HN 0.798 nan 8.280 nan 0.000 0.476 122 K N 2.076 122.340 120.400 -0.227 0.000 2.561 122 K HA 0.323 4.643 4.320 -0.000 0.000 0.254 122 K C -2.462 174.025 176.600 -0.188 0.000 0.942 122 K CA -0.440 55.685 56.287 -0.270 0.000 0.818 122 K CB 1.329 33.716 32.500 -0.187 0.000 1.306 122 K HN 0.805 nan 8.250 nan 0.000 0.435 123 W N 5.701 127.009 121.300 0.014 0.000 2.358 123 W HA 0.417 5.077 4.660 -0.000 0.000 0.307 123 W C -0.457 176.062 176.519 0.001 0.000 1.203 123 W CA -0.466 56.919 57.345 0.067 0.000 1.279 123 W CB 0.652 30.174 29.460 0.103 0.000 1.264 123 W HN 0.180 nan 8.180 nan 0.000 0.474 124 L N 4.598 125.948 121.223 0.211 0.000 2.362 124 L HA 0.338 4.678 4.340 -0.000 0.000 0.271 124 L C 0.011 176.953 176.870 0.119 0.000 1.002 124 L CA -1.259 53.636 54.840 0.092 0.000 0.818 124 L CB 1.494 43.541 42.059 -0.020 0.000 1.298 124 L HN 0.326 nan 8.230 nan 0.000 0.420 125 D N 2.065 122.509 120.400 0.073 0.000 2.488 125 D HA -0.019 4.621 4.640 -0.000 0.000 0.238 125 D C 0.910 177.237 176.300 0.045 0.000 1.138 125 D CA 0.195 54.232 54.000 0.062 0.000 0.873 125 D CB 1.349 42.167 40.800 0.030 0.000 1.183 125 D HN 0.683 nan 8.370 nan 0.000 0.458 126 A N 4.406 127.254 122.820 0.047 0.000 1.903 126 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 126 A C -0.251 177.332 177.584 -0.002 0.000 1.191 126 A CA 1.560 53.609 52.037 0.020 0.000 0.638 126 A CB -1.514 17.482 19.000 -0.006 0.000 0.823 126 A HN 0.479 nan 8.150 nan 0.000 0.451 127 P HA -0.142 nan 4.420 nan 0.000 0.215 127 P C 1.731 179.020 177.300 -0.018 0.000 1.157 127 P CA 2.063 65.155 63.100 -0.014 0.000 0.868 127 P CB -0.159 31.534 31.700 -0.013 0.000 0.788 128 A N -0.247 122.560 122.820 -0.021 0.000 1.930 128 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 128 A C 2.314 179.868 177.584 -0.050 0.000 1.175 128 A CA 1.890 53.903 52.037 -0.041 0.000 0.627 128 A CB -1.557 17.413 19.000 -0.050 0.000 0.815 128 A HN 0.183 nan 8.150 nan 0.000 0.443 129 A N 0.060 122.862 122.820 -0.030 0.000 1.877 129 A HA 0.134 4.453 4.320 -0.000 0.000 0.216 129 A C 2.512 180.087 177.584 -0.014 0.000 1.186 129 A CA 2.144 54.168 52.037 -0.023 0.000 0.620 129 A CB -1.052 17.953 19.000 0.009 0.000 0.822 129 A HN 1.051 nan 8.150 nan 0.000 0.443 130 A N -0.237 122.575 122.820 -0.013 0.000 1.902 130 A HA 0.157 4.477 4.320 -0.000 0.000 0.217 130 A C 2.479 180.060 177.584 -0.005 0.000 1.181 130 A CA 2.099 54.129 52.037 -0.011 0.000 0.623 130 A CB -0.952 18.039 19.000 -0.014 0.000 0.818 130 A HN 1.078 nan 8.150 nan 0.000 0.443 131 A N -0.699 122.112 122.820 -0.015 0.000 1.969 131 A HA 0.034 4.354 4.320 -0.000 0.000 0.218 131 A C 2.164 179.734 177.584 -0.023 0.000 1.169 131 A CA 1.352 53.379 52.037 -0.017 0.000 0.635 131 A CB -0.436 18.547 19.000 -0.027 0.000 0.810 131 A HN 0.505 nan 8.150 nan 0.000 0.445 132 L N -0.609 120.593 121.223 -0.036 0.000 2.095 132 L HA -0.024 4.316 4.340 -0.000 0.000 0.204 132 L C 1.369 178.248 176.870 0.015 0.000 1.080 132 L CA 1.273 56.084 54.840 -0.047 0.000 0.759 132 L CB -0.438 41.547 42.059 -0.124 0.000 0.914 132 L HN 0.390 nan 8.230 nan 0.000 0.439 133 T N 0.165 114.746 114.554 0.045 0.000 2.902 133 T HA -0.060 4.290 4.350 -0.000 0.000 0.301 133 T C 1.139 175.820 174.700 -0.032 0.000 1.012 133 T CA 0.125 62.275 62.100 0.083 0.000 1.151 133 T CB 0.702 69.634 68.868 0.107 0.000 0.946 133 T HN 0.224 nan 8.240 nan 0.000 0.542 134 K N 2.688 122.957 120.400 -0.218 0.000 2.283 134 K HA -0.008 4.311 4.320 -0.000 0.000 0.202 134 K C 1.000 177.475 176.600 -0.207 0.000 1.048 134 K CA 0.337 56.400 56.287 -0.374 0.000 0.948 134 K CB 0.068 32.075 32.500 -0.822 0.000 0.742 134 K HN 0.506 nan 8.250 nan 0.000 0.458 135 S N 1.209 116.781 115.700 -0.214 0.000 2.439 135 S HA 0.038 4.508 4.470 -0.000 0.000 0.282 135 S C 1.160 175.687 174.600 -0.122 0.000 1.170 135 S CA -1.012 57.085 58.200 -0.172 0.000 1.054 135 S CB 0.264 63.422 63.200 -0.069 0.000 0.956 135 S HN 0.437 nan 8.310 nan 0.000 0.490 136 W N 4.830 126.053 121.300 -0.127 0.000 2.388 136 W HA -0.089 4.570 4.660 -0.000 0.000 0.294 136 W C 1.548 178.054 176.519 -0.021 0.000 1.212 136 W CA 1.139 58.452 57.345 -0.054 0.000 1.271 136 W CB -1.580 27.870 29.460 -0.016 0.000 1.126 136 W HN 0.815 nan 8.180 nan 0.000 0.535 137 S N 0.788 116.034 115.700 -0.756 0.000 2.383 137 S HA -0.268 4.202 4.470 -0.000 0.000 0.227 137 S C 1.668 176.037 174.600 -0.386 0.000 1.026 137 S CA 1.432 59.328 58.200 -0.507 0.000 0.981 137 S CB -1.291 61.540 63.200 -0.614 0.000 0.818 137 S HN 0.484 nan 8.310 nan 0.000 0.472 138 N N 1.441 119.940 118.700 -0.335 0.000 2.142 138 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 138 N C 2.183 177.573 175.510 -0.201 0.000 1.023 138 N CA 1.035 53.925 53.050 -0.267 0.000 0.852 138 N CB -0.138 38.292 38.487 -0.095 0.000 0.998 138 N HN 0.545 nan 8.380 nan 0.000 0.424 139 R N 0.851 121.297 120.500 -0.090 0.000 2.070 139 R HA -0.144 4.195 4.340 -0.000 0.000 0.233 139 R C 2.087 178.367 176.300 -0.034 0.000 1.137 139 R CA 1.625 57.711 56.100 -0.024 0.000 0.945 139 R CB -0.186 30.145 30.300 0.052 0.000 0.845 139 R HN 0.367 nan 8.270 nan 0.000 0.430 140 Q N -0.188 119.625 119.800 0.022 0.000 2.096 140 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 140 Q C 2.198 178.128 176.000 -0.117 0.000 0.982 140 Q CA 1.691 57.544 55.803 0.084 0.000 0.850 140 Q CB -0.152 28.834 28.738 0.414 0.000 0.901 140 Q HN 0.524 nan 8.270 nan 0.000 0.422 141 A N 0.866 123.334 122.820 -0.586 0.000 1.933 141 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 141 A C 2.022 179.530 177.584 -0.126 0.000 1.175 141 A CA 1.076 52.731 52.037 -0.637 0.000 0.628 141 A CB -0.568 17.652 19.000 -1.300 0.000 0.814 141 A HN 0.288 nan 8.150 nan 0.000 0.444 142 I N -0.440 120.040 120.570 -0.151 0.000 2.179 142 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 142 I C 2.505 178.588 176.117 -0.056 0.000 1.088 142 I CA 1.678 62.934 61.300 -0.073 0.000 1.357 142 I CB -0.492 37.471 38.000 -0.062 0.000 1.051 142 I HN 0.411 nan 8.210 nan 0.000 0.409 143 E N 0.488 120.659 120.200 -0.048 0.000 2.058 143 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 143 E C 2.233 178.782 176.600 -0.085 0.000 0.997 143 E CA 1.320 57.692 56.400 -0.047 0.000 0.801 143 E CB -0.130 29.560 29.700 -0.016 0.000 0.746 143 E HN 0.569 nan 8.360 nan 0.000 0.450 144 Q N -0.866 118.874 119.800 -0.099 0.000 2.187 144 Q HA -0.030 4.310 4.340 -0.000 0.000 0.199 144 Q C 1.201 176.860 176.000 -0.568 0.000 0.957 144 Q CA 0.878 56.492 55.803 -0.314 0.000 0.857 144 Q CB 0.232 28.785 28.738 -0.308 0.000 0.929 144 Q HN 0.264 nan 8.270 nan 0.000 0.453 145 F N -2.013 117.909 119.950 -0.047 0.000 2.706 145 F HA 0.120 4.647 4.527 -0.000 0.000 0.308 145 F C 1.344 177.032 175.800 -0.186 0.000 1.095 145 F CA -0.079 57.883 58.000 -0.064 0.000 1.244 145 F CB 0.904 39.899 39.000 -0.009 0.000 1.063 145 F HN -0.176 nan 8.300 nan 0.000 0.582 146 V N -0.712 119.128 119.914 -0.123 0.000 2.950 146 V HA 0.173 4.293 4.120 -0.000 0.000 0.231 146 V C 1.156 177.138 176.094 -0.188 0.000 1.205 146 V CA -0.096 62.017 62.300 -0.312 0.000 1.239 146 V CB 0.175 31.773 31.823 -0.374 0.000 1.050 146 V HN -0.111 nan 8.190 nan 0.000 0.498 147 I N 0.000 120.497 120.570 -0.121 0.000 2.984 147 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 147 I CA 0.000 61.251 61.300 -0.082 0.000 1.566 147 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 147 I HN 0.000 nan 8.210 nan 0.000 0.494