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 3gn5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKCPVCHQGE MVSGIKDIPY TFRGRKTVLK GIHGLYCVHC EESIMNKEES DATA SEQUENCE DAFMAQVKAF RASVNAETVA PEFIVKVRKK LSLTQKEASE IFGGGVNAFS DATA SEQUENCE RYEKGNAXPH PSTIKLLRVL DKHPELLNEI R 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 K N 0.996 121.401 120.400 0.010 0.000 2.295 2 K HA 0.344 4.662 4.320 -0.003 0.000 0.270 2 K C -0.076 176.525 176.600 0.002 0.000 1.011 2 K CA -0.381 55.915 56.287 0.015 0.000 0.953 2 K CB 1.293 33.815 32.500 0.037 0.000 0.956 2 K HN 0.782 nan 8.250 nan 0.000 0.477 3 C N 5.797 125.087 119.300 -0.018 0.000 2.638 3 C HA 0.193 4.651 4.460 -0.003 0.000 0.410 3 C C -0.697 174.215 174.990 -0.129 0.000 1.404 3 C CA -1.667 57.315 59.018 -0.060 0.000 1.651 3 C CB -0.276 27.429 27.740 -0.058 0.000 2.495 3 C HN 0.735 nan 8.230 nan 0.000 0.606 4 P HA -0.000 nan 4.420 nan 0.000 0.245 4 P C 0.982 178.074 177.300 -0.347 0.000 1.212 4 P CA 0.895 63.912 63.100 -0.138 0.000 0.774 4 P CB 0.148 31.823 31.700 -0.043 0.000 0.999 5 V N 0.074 119.755 119.914 -0.389 0.000 2.743 5 V HA -0.060 4.058 4.120 -0.003 0.000 0.237 5 V C 2.780 178.604 176.094 -0.449 0.000 1.113 5 V CA 1.625 63.721 62.300 -0.340 0.000 1.141 5 V CB -0.632 31.106 31.823 -0.143 0.000 0.873 5 V HN 0.259 nan 8.190 nan 0.000 0.486 6 C N -1.406 117.698 119.300 -0.327 0.000 2.634 6 C HA 0.228 4.686 4.460 -0.003 0.000 0.268 6 C C 1.485 176.383 174.990 -0.154 0.000 1.322 6 C CA 0.253 59.164 59.018 -0.178 0.000 1.737 6 C CB -0.899 26.822 27.740 -0.031 0.000 1.976 6 C HN 0.742 nan 8.230 nan 0.000 0.547 7 H N 1.449 120.496 119.070 -0.038 0.000 3.211 7 H HA -0.186 4.368 4.556 -0.003 0.000 0.240 7 H C 0.289 175.573 175.328 -0.075 0.000 1.148 7 H CA 1.879 57.900 56.048 -0.046 0.000 1.160 7 H CB -2.260 27.479 29.762 -0.038 0.000 1.232 7 H HN 0.989 nan 8.280 nan 0.000 0.321 8 Q N -0.620 119.144 119.800 -0.060 0.000 2.903 8 Q HA 0.563 4.901 4.340 -0.003 0.000 0.342 8 Q C 0.126 176.030 176.000 -0.160 0.000 0.808 8 Q CA -0.045 55.673 55.803 -0.141 0.000 1.004 8 Q CB 1.563 30.146 28.738 -0.258 0.000 1.470 8 Q HN 0.364 nan 8.270 nan 0.000 0.387 9 G N 0.642 109.417 108.800 -0.042 0.000 2.473 9 G HA2 0.249 4.207 3.960 -0.003 0.000 0.298 9 G HA3 0.249 4.207 3.960 -0.003 0.000 0.298 9 G C -1.730 173.183 174.900 0.023 0.000 1.575 9 G CA -0.708 44.407 45.100 0.026 0.000 0.846 9 G HN 0.193 nan 8.290 nan 0.000 0.585 10 E N 1.352 121.571 120.200 0.032 0.000 2.249 10 E HA 0.374 4.722 4.350 -0.003 0.000 0.280 10 E C 0.112 176.728 176.600 0.026 0.000 1.016 10 E CA -0.758 55.656 56.400 0.023 0.000 0.830 10 E CB 1.152 30.865 29.700 0.021 0.000 1.081 10 E HN 0.272 nan 8.360 nan 0.000 0.395 11 M N 3.141 122.747 119.600 0.011 0.000 2.162 11 M HA 0.191 4.669 4.480 -0.003 0.000 0.356 11 M C -0.291 176.015 176.300 0.011 0.000 1.303 11 M CA -0.539 54.763 55.300 0.004 0.000 1.116 11 M CB 0.224 32.808 32.600 -0.026 0.000 1.632 11 M HN 0.296 nan 8.290 nan 0.000 0.469 12 V N 0.657 120.591 119.914 0.034 0.000 2.735 12 V HA 0.645 4.763 4.120 -0.003 0.000 0.310 12 V C 0.112 176.238 176.094 0.055 0.000 1.061 12 V CA -0.884 61.439 62.300 0.039 0.000 0.913 12 V CB 1.771 33.621 31.823 0.045 0.000 1.005 12 V HN 0.827 nan 8.190 nan 0.000 0.428 13 S N 2.463 118.184 115.700 0.035 0.000 2.533 13 S HA 0.738 5.206 4.470 -0.003 0.000 0.282 13 S C 0.365 175.008 174.600 0.072 0.000 1.304 13 S CA 0.731 58.955 58.200 0.040 0.000 1.063 13 S CB -0.074 63.142 63.200 0.026 0.000 0.881 13 S HN 1.902 nan 8.310 nan 0.000 0.493 14 G N 3.205 112.074 108.800 0.114 0.000 2.490 14 G HA2 0.506 4.464 3.960 -0.003 0.000 0.308 14 G HA3 0.506 4.464 3.960 -0.003 0.000 0.308 14 G C -1.831 173.104 174.900 0.058 0.000 1.286 14 G CA -0.734 44.412 45.100 0.076 0.000 0.825 14 G HN 0.701 nan 8.290 nan 0.000 0.479 15 I N 0.292 120.820 120.570 -0.070 0.000 2.582 15 I HA 0.531 4.699 4.170 -0.003 0.000 0.292 15 I C -0.616 175.380 176.117 -0.203 0.000 1.066 15 I CA -0.702 60.502 61.300 -0.159 0.000 1.053 15 I CB 2.539 40.352 38.000 -0.311 0.000 1.241 15 I HN 0.237 nan 8.210 nan 0.000 0.421 16 K N 3.502 123.780 120.400 -0.204 0.000 2.502 16 K HA 0.401 4.719 4.320 -0.003 0.000 0.257 16 K C -1.761 174.772 176.600 -0.113 0.000 0.938 16 K CA -1.007 55.103 56.287 -0.296 0.000 0.819 16 K CB 2.462 34.544 32.500 -0.696 0.000 1.333 16 K HN 0.418 nan 8.250 nan 0.000 0.434 17 D N 2.435 122.778 120.400 -0.095 0.000 2.295 17 D HA 0.275 4.913 4.640 -0.003 0.000 0.248 17 D C -0.357 175.931 176.300 -0.019 0.000 1.154 17 D CA 0.049 54.029 54.000 -0.033 0.000 0.857 17 D CB 0.674 41.453 40.800 -0.036 0.000 1.117 17 D HN 0.276 nan 8.370 nan 0.000 0.468 18 I N 4.789 125.386 120.570 0.044 0.000 2.355 18 I HA 0.221 4.389 4.170 -0.003 0.000 0.288 18 I C -2.145 174.030 176.117 0.098 0.000 0.999 18 I CA -2.149 59.205 61.300 0.090 0.000 1.163 18 I CB 1.925 40.045 38.000 0.199 0.000 1.316 18 I HN 0.024 nan 8.210 nan 0.000 0.454 19 P HA 0.067 nan 4.420 nan 0.000 0.271 19 P C -1.475 175.933 177.300 0.180 0.000 1.218 19 P CA 0.079 63.225 63.100 0.077 0.000 0.780 19 P CB 0.811 32.535 31.700 0.041 0.000 0.901 20 Y N 0.768 121.051 120.300 -0.028 0.000 2.441 20 Y HA 0.417 4.965 4.550 -0.003 0.000 0.334 20 Y C -1.246 174.676 175.900 0.038 0.000 1.061 20 Y CA -0.397 57.709 58.100 0.011 0.000 1.032 20 Y CB 1.615 40.058 38.460 -0.027 0.000 1.266 20 Y HN 0.231 nan 8.280 nan 0.000 0.441 21 T N 7.074 121.335 114.554 -0.489 0.000 2.807 21 T HA 0.568 4.916 4.350 -0.003 0.000 0.279 21 T C -1.940 172.493 174.700 -0.444 0.000 0.993 21 T CA -0.389 61.514 62.100 -0.327 0.000 0.970 21 T CB 0.917 69.710 68.868 -0.125 0.000 0.950 21 T HN 0.435 nan 8.240 nan 0.000 0.441 22 F N 3.318 123.079 119.950 -0.315 0.000 2.585 22 F HA 0.456 4.981 4.527 -0.003 0.000 0.319 22 F C 0.382 176.119 175.800 -0.105 0.000 1.165 22 F CA -1.063 56.809 58.000 -0.215 0.000 0.949 22 F CB 1.034 39.961 39.000 -0.122 0.000 1.218 22 F HN 0.640 nan 8.300 nan 0.000 0.453 23 R N 4.110 124.135 120.500 -0.792 0.000 3.416 23 R HA -0.198 4.140 4.340 -0.003 0.000 0.263 23 R C 1.063 177.192 176.300 -0.286 0.000 1.053 23 R CA 0.932 56.669 56.100 -0.605 0.000 0.705 23 R CB -1.906 27.917 30.300 -0.795 0.000 1.124 23 R HN 1.612 nan 8.270 nan 0.000 0.444 24 G N -0.477 108.212 108.800 -0.186 0.000 2.189 24 G HA2 -0.380 3.578 3.960 -0.003 0.000 0.267 24 G HA3 -0.380 3.578 3.960 -0.003 0.000 0.267 24 G C 0.108 174.983 174.900 -0.042 0.000 0.975 24 G CA 0.653 45.694 45.100 -0.097 0.000 0.644 24 G HN 0.307 nan 8.290 nan 0.000 0.537 25 R N 0.468 120.966 120.500 -0.003 0.000 2.297 25 R HA 0.550 4.888 4.340 -0.003 0.000 0.308 25 R C 0.099 176.520 176.300 0.201 0.000 1.029 25 R CA -0.332 55.842 56.100 0.122 0.000 0.929 25 R CB 1.141 31.549 30.300 0.181 0.000 1.046 25 R HN 0.285 nan 8.270 nan 0.000 0.461 26 K N 0.550 121.025 120.400 0.126 0.000 2.138 26 K HA 0.414 4.732 4.320 -0.003 0.000 0.263 26 K C -0.056 176.505 176.600 -0.065 0.000 0.965 26 K CA -0.256 56.043 56.287 0.020 0.000 0.868 26 K CB 1.933 34.431 32.500 -0.003 0.000 1.083 26 K HN 0.436 nan 8.250 nan 0.000 0.443 27 T N 0.393 114.803 114.554 -0.239 0.000 2.787 27 T HA 0.520 4.867 4.350 -0.003 0.000 0.297 27 T C -1.694 172.887 174.700 -0.199 0.000 1.221 27 T CA -0.645 61.229 62.100 -0.378 0.000 1.006 27 T CB 1.254 69.473 68.868 -1.081 0.000 1.328 27 T HN 0.162 nan 8.240 nan 0.000 0.509 28 V N 3.342 123.161 119.914 -0.159 0.000 2.444 28 V HA 0.501 4.619 4.120 -0.003 0.000 0.294 28 V C -0.320 175.727 176.094 -0.078 0.000 1.022 28 V CA -0.828 61.428 62.300 -0.073 0.000 0.850 28 V CB 1.412 33.209 31.823 -0.044 0.000 0.992 28 V HN 0.707 nan 8.190 nan 0.000 0.426 29 L N 5.677 126.881 121.223 -0.032 0.000 2.278 29 L HA 0.448 4.786 4.340 -0.003 0.000 0.287 29 L C 0.327 177.213 176.870 0.028 0.000 1.072 29 L CA -0.357 54.469 54.840 -0.023 0.000 0.819 29 L CB 0.393 42.442 42.059 -0.018 0.000 1.176 29 L HN 0.465 nan 8.230 nan 0.000 0.435 30 K N 2.368 122.776 120.400 0.015 0.000 2.143 30 K HA 0.350 4.668 4.320 -0.003 0.000 0.272 30 K C 0.779 177.412 176.600 0.055 0.000 1.001 30 K CA -0.180 56.120 56.287 0.022 0.000 0.915 30 K CB 1.581 34.086 32.500 0.007 0.000 1.047 30 K HN 0.776 nan 8.250 nan 0.000 0.458 31 G N 2.734 111.562 108.800 0.046 0.000 2.338 31 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.296 31 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.296 31 G C -0.030 174.964 174.900 0.158 0.000 1.040 31 G CA -0.378 44.764 45.100 0.069 0.000 1.004 31 G HN 0.399 nan 8.290 nan 0.000 0.509 32 I N 1.392 122.056 120.570 0.157 0.000 2.337 32 I HA 0.233 4.401 4.170 -0.003 0.000 0.291 32 I C 0.872 177.143 176.117 0.257 0.000 1.046 32 I CA -1.209 60.241 61.300 0.249 0.000 1.324 32 I CB -0.017 38.152 38.000 0.280 0.000 1.409 32 I HN 0.145 nan 8.210 nan 0.000 0.494 33 H N 4.201 123.343 119.070 0.120 0.000 2.764 33 H HA 0.620 5.174 4.556 -0.003 0.000 0.341 33 H C 0.775 176.113 175.328 0.015 0.000 1.072 33 H CA 0.344 56.450 56.048 0.098 0.000 1.444 33 H CB 0.970 30.759 29.762 0.045 0.000 1.458 33 H HN 0.850 nan 8.280 nan 0.000 0.572 34 G N 1.062 109.887 108.800 0.041 0.000 2.430 34 G HA2 0.326 4.284 3.960 -0.003 0.000 0.300 34 G HA3 0.326 4.284 3.960 -0.003 0.000 0.300 34 G C -1.660 173.021 174.900 -0.364 0.000 1.330 34 G CA -1.022 43.896 45.100 -0.303 0.000 0.813 34 G HN 0.517 nan 8.290 nan 0.000 0.487 35 L N 0.409 121.369 121.223 -0.439 0.000 2.292 35 L HA 0.560 4.898 4.340 -0.003 0.000 0.284 35 L C -1.023 175.528 176.870 -0.532 0.000 1.065 35 L CA -0.659 53.993 54.840 -0.313 0.000 0.806 35 L CB 1.065 43.016 42.059 -0.180 0.000 1.175 35 L HN 0.488 nan 8.230 nan 0.000 0.431 36 Y N 1.410 121.684 120.300 -0.043 0.000 2.425 36 Y HA 0.254 4.802 4.550 -0.003 0.000 0.344 36 Y C 0.177 176.060 175.900 -0.028 0.000 0.969 36 Y CA -0.596 57.478 58.100 -0.044 0.000 1.052 36 Y CB 1.753 40.184 38.460 -0.047 0.000 1.215 36 Y HN 0.506 nan 8.280 nan 0.000 0.451 37 C N 4.636 124.008 119.300 0.119 0.000 2.648 37 C HA 0.178 4.636 4.460 -0.003 0.000 0.415 37 C C 1.974 177.022 174.990 0.097 0.000 1.366 37 C CA -0.052 59.016 59.018 0.084 0.000 1.756 37 C CB -0.956 26.823 27.740 0.065 0.000 2.549 37 C HN 0.909 nan 8.230 nan 0.000 0.597 38 V N 3.532 123.496 119.914 0.083 0.000 2.594 38 V HA -0.116 4.002 4.120 -0.003 0.000 0.253 38 V C 1.956 178.092 176.094 0.070 0.000 1.069 38 V CA 2.433 64.772 62.300 0.065 0.000 1.082 38 V CB -1.339 30.518 31.823 0.056 0.000 0.680 38 V HN 1.041 nan 8.190 nan 0.000 0.469 39 H N 0.547 119.622 119.070 0.009 0.000 2.344 39 H HA 0.009 4.563 4.556 -0.003 0.000 0.307 39 H C 2.100 177.430 175.328 0.003 0.000 1.057 39 H CA 2.238 58.288 56.048 0.004 0.000 1.373 39 H CB 0.111 29.874 29.762 0.002 0.000 1.421 39 H HN 0.670 nan 8.280 nan 0.000 0.532 40 C N -0.576 118.781 119.300 0.094 0.000 3.392 40 C HA 0.402 4.860 4.460 -0.003 0.000 0.301 40 C C 0.779 175.787 174.990 0.029 0.000 1.354 40 C CA 0.274 59.319 59.018 0.045 0.000 1.732 40 C CB -0.098 27.718 27.740 0.126 0.000 2.269 40 C HN 0.757 nan 8.230 nan 0.000 0.673 41 E N 0.155 120.384 120.200 0.049 0.000 3.628 41 E HA -0.242 4.106 4.350 -0.003 0.000 0.309 41 E C 0.013 176.679 176.600 0.110 0.000 0.839 41 E CA 1.116 57.564 56.400 0.081 0.000 1.123 41 E CB -1.398 28.320 29.700 0.029 0.000 1.568 41 E HN 0.828 nan 8.360 nan 0.000 0.440 42 E N 1.628 121.864 120.200 0.060 0.000 2.502 42 E HA 0.100 4.448 4.350 -0.003 0.000 0.261 42 E C -0.447 176.151 176.600 -0.004 0.000 0.974 42 E CA 0.708 57.118 56.400 0.017 0.000 0.936 42 E CB 0.588 30.276 29.700 -0.021 0.000 0.926 42 E HN 0.223 nan 8.360 nan 0.000 0.459 43 S N 3.868 119.517 115.700 -0.084 0.000 2.501 43 S HA 0.646 5.114 4.470 -0.003 0.000 0.301 43 S C -0.162 174.273 174.600 -0.276 0.000 1.096 43 S CA -0.958 57.068 58.200 -0.292 0.000 1.063 43 S CB 0.837 63.832 63.200 -0.341 0.000 1.042 43 S HN 0.460 nan 8.310 nan 0.000 0.494 44 I N 2.665 123.038 120.570 -0.327 0.000 2.410 44 I HA 0.364 4.532 4.170 -0.003 0.000 0.286 44 I C -0.637 175.328 176.117 -0.254 0.000 1.009 44 I CA -0.492 60.671 61.300 -0.230 0.000 1.111 44 I CB 1.657 39.559 38.000 -0.163 0.000 1.262 44 I HN 0.508 nan 8.210 nan 0.000 0.443 45 M N 6.031 125.506 119.600 -0.209 0.000 2.243 45 M HA 0.318 4.796 4.480 -0.003 0.000 0.324 45 M C -0.227 176.012 176.300 -0.102 0.000 1.031 45 M CA -0.852 54.344 55.300 -0.173 0.000 0.949 45 M CB 1.826 34.306 32.600 -0.199 0.000 1.615 45 M HN 0.575 nan 8.290 nan 0.000 0.430 46 N N 2.320 120.974 118.700 -0.076 0.000 2.288 46 N HA 0.013 4.750 4.740 -0.003 0.000 0.237 46 N C 0.542 176.032 175.510 -0.034 0.000 1.311 46 N CA -0.154 52.867 53.050 -0.049 0.000 0.909 46 N CB 0.549 39.013 38.487 -0.039 0.000 1.167 46 N HN 0.556 nan 8.380 nan 0.000 0.476 47 K N -0.019 120.367 120.400 -0.024 0.000 2.020 47 K HA -0.222 4.096 4.320 -0.003 0.000 0.212 47 K C 1.398 177.991 176.600 -0.011 0.000 1.050 47 K CA 1.892 58.170 56.287 -0.015 0.000 0.929 47 K CB -0.437 32.055 32.500 -0.013 0.000 0.714 47 K HN 0.611 nan 8.250 nan 0.000 0.443 48 E N 0.709 120.899 120.200 -0.017 0.000 2.051 48 E HA -0.158 4.190 4.350 -0.003 0.000 0.192 48 E C 2.019 178.610 176.600 -0.015 0.000 0.991 48 E CA 1.850 58.238 56.400 -0.020 0.000 0.799 48 E CB -0.143 29.539 29.700 -0.030 0.000 0.748 48 E HN 0.509 nan 8.360 nan 0.000 0.449 49 E N 0.017 120.208 120.200 -0.015 0.000 2.077 49 E HA -0.125 4.223 4.350 -0.003 0.000 0.193 49 E C 2.084 178.710 176.600 0.044 0.000 0.989 49 E CA 1.260 57.663 56.400 0.005 0.000 0.800 49 E CB -0.037 29.656 29.700 -0.012 0.000 0.746 49 E HN 0.084 nan 8.360 nan 0.000 0.452 50 S N 1.185 116.901 115.700 0.027 0.000 2.368 50 S HA -0.169 4.299 4.470 -0.003 0.000 0.225 50 S C 1.415 176.082 174.600 0.111 0.000 1.030 50 S CA 1.248 59.495 58.200 0.079 0.000 0.999 50 S CB -0.255 62.966 63.200 0.034 0.000 0.844 50 S HN 0.245 nan 8.310 nan 0.000 0.459 51 D N 1.840 122.271 120.400 0.051 0.000 2.117 51 D HA -0.015 4.623 4.640 -0.003 0.000 0.197 51 D C 2.191 178.506 176.300 0.026 0.000 0.987 51 D CA 1.279 55.295 54.000 0.027 0.000 0.829 51 D CB -0.530 40.273 40.800 0.005 0.000 0.961 51 D HN 0.388 nan 8.370 nan 0.000 0.460 52 A N 0.524 123.368 122.820 0.040 0.000 1.877 52 A HA -0.183 4.135 4.320 -0.003 0.000 0.216 52 A C 2.146 179.773 177.584 0.072 0.000 1.186 52 A CA 1.205 53.266 52.037 0.041 0.000 0.620 52 A CB -1.049 17.974 19.000 0.038 0.000 0.822 52 A HN 0.255 nan 8.150 nan 0.000 0.443 53 F N 0.119 120.049 119.950 -0.034 0.000 2.075 53 F HA -0.196 4.330 4.527 -0.003 0.000 0.297 53 F C 2.238 177.988 175.800 -0.083 0.000 1.113 53 F CA 2.124 60.094 58.000 -0.049 0.000 1.218 53 F CB -0.242 38.732 39.000 -0.043 0.000 0.984 53 F HN 0.095 nan 8.300 nan 0.000 0.472 54 M N 0.526 120.064 119.600 -0.104 0.000 2.213 54 M HA -0.102 4.376 4.480 -0.003 0.000 0.263 54 M C 2.477 178.649 176.300 -0.212 0.000 1.062 54 M CA 1.455 56.620 55.300 -0.225 0.000 1.105 54 M CB -2.050 30.518 32.600 -0.053 0.000 1.385 54 M HN 0.360 nan 8.290 nan 0.000 0.417 55 A N -0.329 122.413 122.820 -0.129 0.000 1.933 55 A HA -0.198 4.120 4.320 -0.003 0.000 0.218 55 A C 2.155 179.662 177.584 -0.129 0.000 1.175 55 A CA 1.466 53.441 52.037 -0.104 0.000 0.628 55 A CB -0.561 18.404 19.000 -0.057 0.000 0.814 55 A HN 0.589 nan 8.150 nan 0.000 0.444 56 Q N -0.670 119.025 119.800 -0.174 0.000 2.049 56 Q HA -0.072 4.266 4.340 -0.003 0.000 0.198 56 Q C 2.199 178.061 176.000 -0.229 0.000 0.971 56 Q CA 1.403 57.103 55.803 -0.171 0.000 0.833 56 Q CB -0.286 28.349 28.738 -0.171 0.000 0.896 56 Q HN 0.481 nan 8.270 nan 0.000 0.434 57 V N 1.582 121.219 119.914 -0.461 0.000 2.252 57 V HA -0.324 3.794 4.120 -0.003 0.000 0.249 57 V C 2.063 178.001 176.094 -0.260 0.000 1.056 57 V CA 2.023 64.008 62.300 -0.524 0.000 1.022 57 V CB -0.429 30.887 31.823 -0.844 0.000 0.641 57 V HN 0.308 nan 8.190 nan 0.000 0.445 58 K N -0.208 120.049 120.400 -0.237 0.000 2.148 58 K HA -0.036 4.282 4.320 -0.003 0.000 0.204 58 K C 2.263 178.786 176.600 -0.128 0.000 1.050 58 K CA 1.255 57.433 56.287 -0.182 0.000 0.942 58 K CB -0.357 32.057 32.500 -0.143 0.000 0.724 58 K HN 0.487 nan 8.250 nan 0.000 0.446 59 A N 0.788 123.560 122.820 -0.081 0.000 1.930 59 A HA -0.156 4.162 4.320 -0.003 0.000 0.217 59 A C 1.938 179.530 177.584 0.014 0.000 1.175 59 A CA 1.025 53.042 52.037 -0.034 0.000 0.627 59 A CB -0.547 18.444 19.000 -0.015 0.000 0.815 59 A HN 0.334 nan 8.150 nan 0.000 0.443 60 F N 0.747 120.635 119.950 -0.103 0.000 2.113 60 F HA -0.087 4.438 4.527 -0.004 0.000 0.297 60 F C 2.348 178.100 175.800 -0.080 0.000 1.103 60 F CA 1.568 59.538 58.000 -0.051 0.000 1.248 60 F CB -0.333 38.675 39.000 0.013 0.000 0.999 60 F HN 0.107 nan 8.300 nan 0.000 0.475 61 R N 0.223 120.514 120.500 -0.348 0.000 2.083 61 R HA -0.185 4.153 4.340 -0.003 0.000 0.237 61 R C 2.456 178.577 176.300 -0.297 0.000 1.137 61 R CA 1.511 57.219 56.100 -0.654 0.000 0.951 61 R CB -1.050 28.739 30.300 -0.851 0.000 0.851 61 R HN 0.395 nan 8.270 nan 0.000 0.434 62 A N 0.948 123.646 122.820 -0.204 0.000 1.902 62 A HA -0.215 4.103 4.320 -0.003 0.000 0.217 62 A C 2.255 179.772 177.584 -0.111 0.000 1.181 62 A CA 2.059 54.024 52.037 -0.120 0.000 0.623 62 A CB -0.629 18.316 19.000 -0.091 0.000 0.818 62 A HN 0.475 nan 8.150 nan 0.000 0.443 63 S N -0.608 115.011 115.700 -0.134 0.000 2.387 63 S HA -0.089 4.379 4.470 -0.003 0.000 0.226 63 S C 1.792 176.301 174.600 -0.152 0.000 1.026 63 S CA 1.323 59.454 58.200 -0.115 0.000 0.972 63 S CB -0.791 62.368 63.200 -0.069 0.000 0.814 63 S HN 0.238 nan 8.310 nan 0.000 0.477 64 V N 3.363 123.123 119.914 -0.255 0.000 2.261 64 V HA -0.181 3.936 4.120 -0.003 0.000 0.246 64 V C 2.601 178.638 176.094 -0.094 0.000 1.047 64 V CA 2.154 64.330 62.300 -0.207 0.000 1.015 64 V CB -1.112 30.561 31.823 -0.251 0.000 0.642 64 V HN 0.508 nan 8.190 nan 0.000 0.446 65 N N 0.753 119.432 118.700 -0.034 0.000 2.149 65 N HA -0.134 4.604 4.740 -0.003 0.000 0.188 65 N C 1.742 177.217 175.510 -0.057 0.000 1.019 65 N CA 1.687 54.728 53.050 -0.015 0.000 0.857 65 N CB -0.522 37.979 38.487 0.023 0.000 0.997 65 N HN 0.517 nan 8.380 nan 0.000 0.426 66 A N 0.985 123.762 122.820 -0.072 0.000 2.168 66 A HA -0.058 4.260 4.320 -0.003 0.000 0.215 66 A C 1.904 179.427 177.584 -0.101 0.000 1.152 66 A CA 0.707 52.694 52.037 -0.083 0.000 0.716 66 A CB -0.330 18.622 19.000 -0.079 0.000 0.794 66 A HN 0.313 nan 8.150 nan 0.000 0.465 67 E N -0.002 120.138 120.200 -0.100 0.000 2.204 67 E HA -0.075 4.273 4.350 -0.003 0.000 0.195 67 E C 0.110 176.636 176.600 -0.124 0.000 0.990 67 E CA 0.822 57.157 56.400 -0.109 0.000 0.821 67 E CB -0.196 29.442 29.700 -0.104 0.000 0.750 67 E HN 0.455 nan 8.360 nan 0.000 0.477 68 T N 1.135 115.619 114.554 -0.116 0.000 2.907 68 T HA 0.199 4.547 4.350 -0.003 0.000 0.298 68 T C -0.268 174.352 174.700 -0.133 0.000 1.017 68 T CA -0.275 61.753 62.100 -0.119 0.000 1.118 68 T CB 1.862 70.673 68.868 -0.095 0.000 0.948 68 T HN -0.121 nan 8.240 nan 0.000 0.531 69 V N 2.693 122.522 119.914 -0.141 0.000 2.532 69 V HA 0.714 4.832 4.120 -0.003 0.000 0.295 69 V C 0.232 176.283 176.094 -0.070 0.000 1.041 69 V CA -1.042 61.168 62.300 -0.150 0.000 0.926 69 V CB 0.999 32.738 31.823 -0.140 0.000 0.992 69 V HN 1.098 nan 8.190 nan 0.000 0.457 70 A N 7.554 130.351 122.820 -0.038 0.000 2.548 70 A HA 0.368 4.686 4.320 -0.003 0.000 0.247 70 A C -1.432 176.200 177.584 0.079 0.000 1.067 70 A CA -0.508 51.546 52.037 0.028 0.000 0.757 70 A CB -0.234 18.800 19.000 0.056 0.000 0.996 70 A HN 0.838 nan 8.150 nan 0.000 0.504 71 P HA -0.178 nan 4.420 nan 0.000 0.217 71 P C 0.978 178.322 177.300 0.073 0.000 1.148 71 P CA 1.551 64.683 63.100 0.053 0.000 0.828 71 P CB 0.201 31.925 31.700 0.040 0.000 0.783 72 E N -1.403 118.841 120.200 0.074 0.000 2.097 72 E HA -0.209 4.139 4.350 -0.003 0.000 0.196 72 E C 1.716 178.367 176.600 0.086 0.000 1.000 72 E CA 1.102 57.544 56.400 0.070 0.000 0.804 72 E CB -1.020 28.720 29.700 0.066 0.000 0.740 72 E HN 0.259 nan 8.360 nan 0.000 0.454 73 F N 0.731 120.674 119.950 -0.012 0.000 2.216 73 F HA -0.127 4.397 4.527 -0.004 0.000 0.300 73 F C 1.762 177.556 175.800 -0.008 0.000 1.085 73 F CA 1.184 59.174 58.000 -0.016 0.000 1.326 73 F CB 0.037 39.017 39.000 -0.032 0.000 1.027 73 F HN -0.041 nan 8.300 nan 0.000 0.497 74 I N -0.774 119.831 120.570 0.059 0.000 2.315 74 I HA -0.245 3.923 4.170 -0.003 0.000 0.248 74 I C 2.147 178.263 176.117 -0.001 0.000 1.117 74 I CA 0.889 62.192 61.300 0.005 0.000 1.404 74 I CB -0.570 37.449 38.000 0.033 0.000 1.071 74 I HN 0.003 nan 8.210 nan 0.000 0.419 75 V N 0.840 120.758 119.914 0.006 0.000 2.323 75 V HA -0.262 3.856 4.120 -0.003 0.000 0.244 75 V C 2.515 178.578 176.094 -0.052 0.000 1.041 75 V CA 1.672 63.981 62.300 0.016 0.000 1.025 75 V CB -0.704 31.133 31.823 0.024 0.000 0.656 75 V HN 0.367 nan 8.190 nan 0.000 0.451 76 K N 0.151 120.479 120.400 -0.118 0.000 2.015 76 K HA -0.218 4.100 4.320 -0.003 0.000 0.216 76 K C 2.068 178.538 176.600 -0.217 0.000 1.052 76 K CA 2.196 58.381 56.287 -0.170 0.000 0.937 76 K CB -0.327 32.037 32.500 -0.226 0.000 0.719 76 K HN 0.343 nan 8.250 nan 0.000 0.446 77 V N 0.964 120.662 119.914 -0.360 0.000 2.343 77 V HA -0.225 3.893 4.120 -0.003 0.000 0.247 77 V C 2.517 178.545 176.094 -0.110 0.000 1.051 77 V CA 1.965 64.095 62.300 -0.284 0.000 1.036 77 V CB -0.606 30.985 31.823 -0.386 0.000 0.654 77 V HN 0.383 nan 8.190 nan 0.000 0.451 78 R N 0.363 120.830 120.500 -0.055 0.000 2.070 78 R HA -0.184 4.154 4.340 -0.003 0.000 0.233 78 R C 2.465 178.756 176.300 -0.015 0.000 1.137 78 R CA 1.809 57.907 56.100 -0.003 0.000 0.945 78 R CB -0.195 30.136 30.300 0.051 0.000 0.845 78 R HN 0.467 nan 8.270 nan 0.000 0.430 79 K N 0.489 120.876 120.400 -0.021 0.000 2.032 79 K HA -0.225 4.093 4.320 -0.003 0.000 0.209 79 K C 2.168 178.754 176.600 -0.024 0.000 1.048 79 K CA 1.862 58.137 56.287 -0.020 0.000 0.927 79 K CB -0.190 32.297 32.500 -0.021 0.000 0.712 79 K HN 0.119 nan 8.250 nan 0.000 0.441 80 K N 1.239 121.615 120.400 -0.039 0.000 2.113 80 K HA -0.142 4.176 4.320 -0.003 0.000 0.208 80 K C 1.601 178.192 176.600 -0.015 0.000 1.047 80 K CA 1.235 57.501 56.287 -0.035 0.000 0.928 80 K CB -0.011 32.452 32.500 -0.061 0.000 0.716 80 K HN 0.101 nan 8.250 nan 0.000 0.446 81 L N 0.701 121.921 121.223 -0.004 0.000 2.591 81 L HA 0.089 4.427 4.340 -0.003 0.000 0.228 81 L C 0.146 177.019 176.870 0.004 0.000 1.133 81 L CA -0.073 54.776 54.840 0.016 0.000 0.880 81 L CB 0.082 42.173 42.059 0.054 0.000 1.033 81 L HN 0.093 nan 8.230 nan 0.000 0.450 82 S N 0.649 116.345 115.700 -0.005 0.000 3.641 82 S HA -0.155 4.313 4.470 -0.003 0.000 0.346 82 S C 0.094 174.684 174.600 -0.016 0.000 1.074 82 S CA 0.516 58.709 58.200 -0.010 0.000 1.026 82 S CB -1.689 61.505 63.200 -0.009 0.000 0.908 82 S HN 0.306 nan 8.310 nan 0.000 0.479 83 L N 1.098 122.309 121.223 -0.020 0.000 2.334 83 L HA 0.597 4.935 4.340 -0.003 0.000 0.273 83 L C 1.112 177.955 176.870 -0.045 0.000 1.013 83 L CA -0.591 54.226 54.840 -0.039 0.000 0.816 83 L CB 1.750 43.781 42.059 -0.047 0.000 1.278 83 L HN 0.412 nan 8.230 nan 0.000 0.431 84 T N -1.798 112.725 114.554 -0.052 0.000 2.849 84 T HA 0.209 4.557 4.350 -0.003 0.000 0.276 84 T C 0.635 175.291 174.700 -0.075 0.000 0.971 84 T CA -0.491 61.584 62.100 -0.042 0.000 0.949 84 T CB 1.137 69.988 68.868 -0.028 0.000 1.093 84 T HN 0.627 nan 8.240 nan 0.000 0.545 85 Q N -0.322 119.458 119.800 -0.032 0.000 2.172 85 Q HA -0.027 4.311 4.340 -0.003 0.000 0.200 85 Q C 2.164 178.151 176.000 -0.023 0.000 0.964 85 Q CA 1.086 56.883 55.803 -0.010 0.000 0.855 85 Q CB -0.196 28.591 28.738 0.083 0.000 0.918 85 Q HN 0.726 nan 8.270 nan 0.000 0.444 86 K N 1.661 122.050 120.400 -0.018 0.000 2.057 86 K HA -0.187 4.131 4.320 -0.003 0.000 0.207 86 K C 1.543 178.119 176.600 -0.039 0.000 1.049 86 K CA 1.637 57.915 56.287 -0.015 0.000 0.931 86 K CB 0.065 32.557 32.500 -0.014 0.000 0.714 86 K HN 0.195 nan 8.250 nan 0.000 0.440 87 E N -0.171 119.987 120.200 -0.070 0.000 2.028 87 E HA -0.108 4.240 4.350 -0.003 0.000 0.190 87 E C 2.099 178.617 176.600 -0.138 0.000 0.984 87 E CA 0.947 57.291 56.400 -0.093 0.000 0.800 87 E CB -0.281 29.364 29.700 -0.090 0.000 0.758 87 E HN 0.428 nan 8.360 nan 0.000 0.448 88 A N 1.375 124.063 122.820 -0.220 0.000 1.892 88 A HA -0.259 4.059 4.320 -0.003 0.000 0.218 88 A C 2.393 179.933 177.584 -0.074 0.000 1.188 88 A CA 2.051 53.885 52.037 -0.339 0.000 0.631 88 A CB -0.778 17.460 19.000 -1.269 0.000 0.822 88 A HN 0.144 nan 8.150 nan 0.000 0.447 89 S N -0.436 115.272 115.700 0.012 0.000 2.374 89 S HA -0.218 4.250 4.470 -0.003 0.000 0.227 89 S C 1.862 176.543 174.600 0.136 0.000 1.037 89 S CA 1.782 60.120 58.200 0.230 0.000 1.024 89 S CB -0.355 62.938 63.200 0.154 0.000 0.861 89 S HN 0.721 nan 8.310 nan 0.000 0.456 90 E N 0.250 120.468 120.200 0.029 0.000 2.106 90 E HA -0.031 4.317 4.350 -0.003 0.000 0.192 90 E C 1.955 178.522 176.600 -0.055 0.000 0.984 90 E CA 0.861 57.255 56.400 -0.010 0.000 0.806 90 E CB -0.141 29.537 29.700 -0.038 0.000 0.750 90 E HN 0.488 nan 8.360 nan 0.000 0.458 91 I N -0.322 120.161 120.570 -0.144 0.000 2.235 91 I HA -0.180 3.988 4.170 -0.003 0.000 0.241 91 I C 1.618 177.544 176.117 -0.319 0.000 1.085 91 I CA 0.988 62.082 61.300 -0.343 0.000 1.378 91 I CB -0.011 37.599 38.000 -0.651 0.000 1.076 91 I HN 0.034 nan 8.210 nan 0.000 0.415 92 F N 0.577 120.580 119.950 0.089 0.000 2.530 92 F HA 0.335 4.861 4.527 -0.001 0.000 0.292 92 F C 1.434 177.335 175.800 0.168 0.000 1.109 92 F CA 0.652 58.756 58.000 0.172 0.000 1.450 92 F CB -0.514 38.696 39.000 0.351 0.000 1.114 92 F HN 0.152 nan 8.300 nan 0.000 0.560 93 G N -0.793 108.199 108.800 0.321 0.000 2.610 93 G HA2 0.326 4.284 3.960 -0.003 0.000 0.304 93 G HA3 0.326 4.284 3.960 -0.003 0.000 0.304 93 G C 0.627 175.694 174.900 0.279 0.000 1.309 93 G CA -0.406 44.825 45.100 0.217 0.000 0.906 93 G HN 1.029 nan 8.290 nan 0.000 0.521 94 G N -2.111 106.805 108.800 0.194 0.000 2.284 94 G HA2 0.523 4.481 3.960 -0.003 0.000 0.216 94 G HA3 0.523 4.481 3.960 -0.003 0.000 0.216 94 G C 1.453 176.422 174.900 0.114 0.000 1.009 94 G CA 1.023 46.244 45.100 0.202 0.000 0.625 94 G HN 3.278 nan 8.290 nan 0.000 0.501 95 G N -2.075 106.783 108.800 0.097 0.000 2.381 95 G HA2 0.347 4.305 3.960 -0.003 0.000 0.672 95 G HA3 0.347 4.305 3.960 -0.003 0.000 0.672 95 G C 1.009 175.932 174.900 0.037 0.000 1.324 95 G CA 1.083 46.214 45.100 0.051 0.000 0.975 95 G HN 1.762 nan 8.290 nan 0.000 0.593 96 V N -2.074 117.853 119.914 0.021 0.000 2.250 96 V HA -0.196 3.922 4.120 -0.003 0.000 0.250 96 V C 1.850 177.948 176.094 0.005 0.000 1.060 96 V CA 2.495 64.804 62.300 0.014 0.000 1.030 96 V CB -0.489 31.337 31.823 0.006 0.000 0.643 96 V HN 0.665 nan 8.190 nan 0.000 0.445 97 N N 0.303 118.991 118.700 -0.020 0.000 2.268 97 N HA 0.391 5.129 4.740 -0.003 0.000 0.204 97 N C 1.628 177.061 175.510 -0.127 0.000 1.124 97 N CA 0.775 53.797 53.050 -0.046 0.000 0.838 97 N CB 0.717 39.177 38.487 -0.045 0.000 0.994 97 N HN 0.645 nan 8.380 nan 0.000 0.489 98 A N 0.876 123.605 122.820 -0.151 0.000 1.863 98 A HA -0.205 4.113 4.320 -0.003 0.000 0.218 98 A C 1.722 178.782 177.584 -0.874 0.000 1.233 98 A CA 1.397 53.150 52.037 -0.473 0.000 0.655 98 A CB -1.027 17.885 19.000 -0.147 0.000 0.839 98 A HN 0.240 nan 8.150 nan 0.000 0.454 99 F N 1.094 120.774 119.950 -0.450 0.000 2.365 99 F HA -0.122 4.403 4.527 -0.004 0.000 0.300 99 F C 2.889 178.612 175.800 -0.127 0.000 1.090 99 F CA 1.436 59.314 58.000 -0.204 0.000 1.408 99 F CB -0.195 38.831 39.000 0.043 0.000 1.060 99 F HN 0.377 nan 8.300 nan 0.000 0.534 100 S N 0.087 115.788 115.700 0.001 0.000 2.383 100 S HA -0.161 4.307 4.470 -0.003 0.000 0.227 100 S C 2.078 176.651 174.600 -0.045 0.000 1.026 100 S CA 0.776 58.975 58.200 -0.001 0.000 0.981 100 S CB -0.463 62.732 63.200 -0.009 0.000 0.818 100 S HN 0.375 nan 8.310 nan 0.000 0.472 101 R N -0.302 120.111 120.500 -0.145 0.000 2.093 101 R HA 0.067 4.405 4.340 -0.003 0.000 0.224 101 R C 2.103 178.393 176.300 -0.018 0.000 1.101 101 R CA 1.133 57.170 56.100 -0.105 0.000 0.979 101 R CB -0.504 29.709 30.300 -0.146 0.000 0.877 101 R HN 0.444 nan 8.270 nan 0.000 0.441 102 Y N 1.624 121.872 120.300 -0.088 0.000 2.165 102 Y HA -0.170 4.378 4.550 -0.004 0.000 0.286 102 Y C 1.938 177.788 175.900 -0.083 0.000 1.155 102 Y CA 0.951 58.965 58.100 -0.142 0.000 1.164 102 Y CB -0.571 37.690 38.460 -0.332 0.000 0.978 102 Y HN 0.142 nan 8.280 nan 0.000 0.513 103 E N -0.510 119.755 120.200 0.110 0.000 2.371 103 E HA -0.032 4.316 4.350 -0.003 0.000 0.194 103 E C 2.225 178.857 176.600 0.053 0.000 1.012 103 E CA 0.831 57.280 56.400 0.081 0.000 0.860 103 E CB -0.041 29.718 29.700 0.098 0.000 0.811 103 E HN 0.502 nan 8.360 nan 0.000 0.502 104 K N 0.614 121.039 120.400 0.042 0.000 2.418 104 K HA 0.138 4.456 4.320 -0.003 0.000 0.195 104 K C 1.494 178.110 176.600 0.027 0.000 1.035 104 K CA 0.783 57.087 56.287 0.028 0.000 1.003 104 K CB -0.524 31.986 32.500 0.017 0.000 0.793 104 K HN 0.269 nan 8.250 nan 0.000 0.494 105 G N 0.599 109.422 108.800 0.039 0.000 2.143 105 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.249 105 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.249 105 G C 0.701 175.618 174.900 0.029 0.000 0.981 105 G CA 0.390 45.508 45.100 0.031 0.000 0.665 105 G HN 0.527 nan 8.290 nan 0.000 0.528 106 N N 0.501 119.220 118.700 0.032 0.000 2.412 106 N HA 0.477 5.215 4.740 -0.003 0.000 0.184 106 N C 0.975 176.508 175.510 0.039 0.000 1.101 106 N CA 1.247 54.311 53.050 0.023 0.000 0.881 106 N CB 0.372 38.864 38.487 0.007 0.000 0.969 106 N HN 1.158 nan 8.380 nan 0.000 0.459 110 H N 1.523 120.491 119.070 -0.170 0.000 2.948 110 H HA 0.014 4.569 4.556 -0.002 0.000 0.351 110 H C -1.491 173.784 175.328 -0.089 0.000 1.079 110 H CA -0.197 55.808 56.048 -0.072 0.000 1.407 110 H CB 0.814 30.578 29.762 0.003 0.000 1.373 110 H HN 0.079 nan 8.280 nan 0.000 0.605 111 P HA -0.137 nan 4.420 nan 0.000 0.216 111 P C 1.472 178.798 177.300 0.044 0.000 1.150 111 P CA 1.605 64.601 63.100 -0.174 0.000 0.843 111 P CB 0.225 31.772 31.700 -0.254 0.000 0.787 112 S N -1.350 114.551 115.700 0.335 0.000 2.383 112 S HA -0.109 4.359 4.470 -0.003 0.000 0.227 112 S C 1.866 176.575 174.600 0.182 0.000 1.026 112 S CA 1.688 60.044 58.200 0.261 0.000 0.981 112 S CB -1.266 62.089 63.200 0.258 0.000 0.818 112 S HN 0.283 nan 8.310 nan 0.000 0.472 113 T N 2.726 117.390 114.554 0.183 0.000 2.777 113 T HA 0.048 4.396 4.350 -0.003 0.000 0.266 113 T C 1.745 176.436 174.700 -0.015 0.000 1.040 113 T CA 0.983 63.142 62.100 0.098 0.000 1.141 113 T CB -0.404 68.495 68.868 0.051 0.000 0.868 113 T HN 0.303 nan 8.240 nan 0.000 0.444 114 I N 0.856 121.395 120.570 -0.051 0.000 2.118 114 I HA -0.259 3.909 4.170 -0.003 0.000 0.241 114 I C 2.569 178.689 176.117 0.006 0.000 1.070 114 I CA 1.556 62.821 61.300 -0.059 0.000 1.327 114 I CB -0.315 37.623 38.000 -0.103 0.000 1.034 114 I HN 0.178 nan 8.210 nan 0.000 0.405 115 K N 0.192 120.605 120.400 0.022 0.000 2.063 115 K HA -0.226 4.092 4.320 -0.003 0.000 0.208 115 K C 2.045 178.699 176.600 0.090 0.000 1.048 115 K CA 1.414 57.730 56.287 0.049 0.000 0.928 115 K CB -0.329 32.203 32.500 0.054 0.000 0.713 115 K HN 0.110 nan 8.250 nan 0.000 0.442 116 L N 1.098 122.389 121.223 0.113 0.000 2.046 116 L HA -0.118 4.220 4.340 -0.003 0.000 0.208 116 L C 1.773 178.736 176.870 0.154 0.000 1.077 116 L CA 1.538 56.480 54.840 0.170 0.000 0.747 116 L CB -0.269 41.951 42.059 0.268 0.000 0.896 116 L HN 0.164 nan 8.230 nan 0.000 0.432 117 L N -1.277 119.981 121.223 0.059 0.000 2.093 117 L HA -0.162 4.176 4.340 -0.003 0.000 0.208 117 L C 2.717 179.707 176.870 0.200 0.000 1.085 117 L CA 0.968 55.836 54.840 0.046 0.000 0.755 117 L CB -0.433 41.618 42.059 -0.013 0.000 0.904 117 L HN 0.206 nan 8.230 nan 0.000 0.435 118 R N -0.588 120.057 120.500 0.243 0.000 2.075 118 R HA -0.116 4.222 4.340 -0.003 0.000 0.232 118 R C 2.278 178.695 176.300 0.195 0.000 1.126 118 R CA 1.149 57.412 56.100 0.272 0.000 0.963 118 R CB -0.398 29.957 30.300 0.091 0.000 0.858 118 R HN 0.156 nan 8.270 nan 0.000 0.435 119 V N 1.529 121.544 119.914 0.168 0.000 2.287 119 V HA -0.252 3.866 4.120 -0.003 0.000 0.248 119 V C 2.254 178.479 176.094 0.218 0.000 1.053 119 V CA 1.718 64.141 62.300 0.204 0.000 1.027 119 V CB -0.358 31.573 31.823 0.179 0.000 0.646 119 V HN 0.301 nan 8.190 nan 0.000 0.447 120 L N -0.179 121.151 121.223 0.179 0.000 2.217 120 L HA -0.151 4.187 4.340 -0.003 0.000 0.211 120 L C 2.305 179.227 176.870 0.085 0.000 1.107 120 L CA 1.572 56.504 54.840 0.154 0.000 0.783 120 L CB -0.587 41.577 42.059 0.175 0.000 0.919 120 L HN 0.390 nan 8.230 nan 0.000 0.442 121 D N 0.083 120.522 120.400 0.065 0.000 2.123 121 D HA -0.180 4.458 4.640 -0.003 0.000 0.196 121 D C 2.231 178.516 176.300 -0.025 0.000 0.992 121 D CA 1.200 55.205 54.000 0.007 0.000 0.833 121 D CB 0.291 41.139 40.800 0.080 0.000 0.954 121 D HN -0.061 nan 8.370 nan 0.000 0.455 122 K N -1.199 119.161 120.400 -0.066 0.000 2.186 122 K HA 0.047 4.364 4.320 -0.003 0.000 0.202 122 K C 0.485 176.769 176.600 -0.527 0.000 1.052 122 K CA 0.739 56.835 56.287 -0.318 0.000 0.965 122 K CB -0.273 31.959 32.500 -0.448 0.000 0.746 122 K HN 0.509 nan 8.250 nan 0.000 0.457 123 H N -0.522 118.577 119.070 0.048 0.000 2.380 123 H HA 0.227 4.781 4.556 -0.004 0.000 0.231 123 H C -2.334 173.019 175.328 0.042 0.000 1.415 123 H CA -1.903 54.169 56.048 0.040 0.000 1.433 123 H CB 1.088 30.874 29.762 0.040 0.000 1.544 123 H HN 0.130 nan 8.280 nan 0.000 0.503 124 P HA -0.177 nan 4.420 nan 0.000 0.222 124 P C 1.503 178.848 177.300 0.075 0.000 1.147 124 P CA 1.019 64.164 63.100 0.075 0.000 0.790 124 P CB 0.433 32.154 31.700 0.035 0.000 0.780 125 E N 0.976 121.222 120.200 0.077 0.000 2.268 125 E HA -0.131 4.217 4.350 -0.003 0.000 0.195 125 E C 1.853 178.485 176.600 0.053 0.000 0.995 125 E CA 0.749 57.182 56.400 0.056 0.000 0.836 125 E CB -1.279 28.452 29.700 0.051 0.000 0.763 125 E HN 0.311 nan 8.360 nan 0.000 0.491 126 L N 0.499 121.766 121.223 0.074 0.000 2.362 126 L HA -0.091 4.247 4.340 -0.003 0.000 0.219 126 L C 2.523 179.420 176.870 0.044 0.000 1.134 126 L CA 0.207 55.079 54.840 0.054 0.000 0.807 126 L CB -0.501 41.597 42.059 0.065 0.000 0.927 126 L HN 0.118 nan 8.230 nan 0.000 0.447 127 L N 0.629 121.884 121.223 0.053 0.000 2.043 127 L HA -0.267 4.071 4.340 -0.003 0.000 0.212 127 L C 2.250 179.112 176.870 -0.013 0.000 1.075 127 L CA 1.853 56.708 54.840 0.026 0.000 0.752 127 L CB -0.741 41.338 42.059 0.034 0.000 0.891 127 L HN 0.337 nan 8.230 nan 0.000 0.432 128 N N -0.094 118.604 118.700 -0.004 0.000 2.348 128 N HA -0.195 4.543 4.740 -0.003 0.000 0.185 128 N C 1.622 177.121 175.510 -0.018 0.000 1.019 128 N CA 1.480 54.521 53.050 -0.015 0.000 0.880 128 N CB -0.201 38.283 38.487 -0.006 0.000 0.965 128 N HN 0.631 nan 8.380 nan 0.000 0.437 129 E N 0.320 120.513 120.200 -0.011 0.000 2.107 129 E HA -0.099 4.249 4.350 -0.003 0.000 0.191 129 E C 1.375 177.959 176.600 -0.026 0.000 0.982 129 E CA 0.903 57.295 56.400 -0.014 0.000 0.809 129 E CB 0.003 29.701 29.700 -0.004 0.000 0.756 129 E HN 0.503 nan 8.360 nan 0.000 0.459 130 I N -1.954 118.592 120.570 -0.039 0.000 4.025 130 I HA 0.225 4.393 4.170 -0.003 0.000 0.336 130 I C 0.798 176.846 176.117 -0.115 0.000 1.390 130 I CA -0.449 60.812 61.300 -0.065 0.000 1.099 130 I CB 0.255 38.223 38.000 -0.053 0.000 1.049 130 I HN -0.226 nan 8.210 nan 0.000 0.394 131 R N 0.000 120.436 120.500 -0.107 0.000 2.786 131 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 131 R CA 0.000 56.024 56.100 -0.126 0.000 0.921 131 R CB 0.000 30.242 30.300 -0.097 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535