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 1veu_1_A DATA FIRST_RESID 3 DATA SEQUENCE DDLKRFLYKK LPSVEGLHAI VVSDRDGVPV IKVANDSAPE HALRPGFLST DATA SEQUENCE FALATDQGSK LGLSKNKSII CYYNTYQVVQ FNRLPLVVSF IASSSANTGL DATA SEQUENCE IVSLEKELAP LFEELIKV 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.333 176.300 0.056 0.000 2.045 3 D CA 0.000 54.021 54.000 0.036 0.000 0.868 3 D CB 0.000 40.816 40.800 0.026 0.000 0.688 4 D N 0.754 121.184 120.400 0.050 0.000 2.087 4 D HA -0.112 4.523 4.640 -0.008 0.000 0.192 4 D C 2.123 178.491 176.300 0.114 0.000 0.993 4 D CA 0.720 54.758 54.000 0.063 0.000 0.828 4 D CB 0.110 40.923 40.800 0.021 0.000 0.968 4 D HN 0.240 nan 8.370 nan 0.000 0.448 5 L N 0.940 122.219 121.223 0.094 0.000 2.083 5 L HA -0.173 4.162 4.340 -0.008 0.000 0.209 5 L C 1.988 178.993 176.870 0.226 0.000 1.083 5 L CA 1.724 56.655 54.840 0.152 0.000 0.752 5 L CB -0.562 41.563 42.059 0.111 0.000 0.899 5 L HN 0.048 nan 8.230 nan 0.000 0.433 6 K N 0.045 120.539 120.400 0.157 0.000 2.001 6 K HA -0.256 4.060 4.320 -0.008 0.000 0.208 6 K C 2.315 179.017 176.600 0.169 0.000 1.048 6 K CA 1.603 57.977 56.287 0.145 0.000 0.932 6 K CB -0.216 32.338 32.500 0.091 0.000 0.715 6 K HN 0.194 nan 8.250 nan 0.000 0.437 7 R N -0.354 120.235 120.500 0.148 0.000 2.105 7 R HA -0.176 4.159 4.340 -0.008 0.000 0.239 7 R C 2.218 178.638 176.300 0.199 0.000 1.135 7 R CA 1.658 57.844 56.100 0.144 0.000 0.967 7 R CB -0.417 29.942 30.300 0.100 0.000 0.861 7 R HN 0.288 nan 8.270 nan 0.000 0.442 8 F N 1.147 121.141 119.950 0.073 0.000 2.102 8 F HA -0.160 4.362 4.527 -0.009 0.000 0.298 8 F C 1.756 177.599 175.800 0.072 0.000 1.105 8 F CA 1.515 59.550 58.000 0.059 0.000 1.239 8 F CB -0.276 38.742 39.000 0.030 0.000 0.991 8 F HN -0.015 nan 8.300 nan 0.000 0.474 9 L N -1.167 120.120 121.223 0.106 0.000 2.046 9 L HA -0.262 4.073 4.340 -0.008 0.000 0.208 9 L C 2.385 179.231 176.870 -0.040 0.000 1.077 9 L CA 1.687 56.530 54.840 0.005 0.000 0.747 9 L CB -1.036 41.101 42.059 0.130 0.000 0.896 9 L HN 0.234 nan 8.230 nan 0.000 0.432 10 Y N 1.233 121.506 120.300 -0.046 0.000 2.181 10 Y HA -0.242 4.306 4.550 -0.004 0.000 0.288 10 Y C 2.301 178.156 175.900 -0.076 0.000 1.146 10 Y CA 1.593 59.668 58.100 -0.041 0.000 1.164 10 Y CB 0.007 38.458 38.460 -0.016 0.000 0.982 10 Y HN 0.007 nan 8.280 nan 0.000 0.515 11 K N -0.161 120.263 120.400 0.040 0.000 2.555 11 K HA -0.064 4.252 4.320 -0.008 0.000 0.193 11 K C 1.492 177.970 176.600 -0.204 0.000 1.032 11 K CA 0.261 56.520 56.287 -0.047 0.000 1.004 11 K CB 0.141 32.630 32.500 -0.018 0.000 0.804 11 K HN 0.094 nan 8.250 nan 0.000 0.496 12 K N 0.563 120.798 120.400 -0.275 0.000 2.334 12 K HA 0.138 4.454 4.320 -0.008 0.000 0.195 12 K C 1.746 178.251 176.600 -0.159 0.000 1.045 12 K CA 0.265 56.394 56.287 -0.264 0.000 1.004 12 K CB 0.156 32.467 32.500 -0.315 0.000 0.837 12 K HN 0.132 nan 8.250 nan 0.000 0.510 13 L N 1.091 122.200 121.223 -0.190 0.000 2.034 13 L HA -0.219 4.117 4.340 -0.008 0.000 0.217 13 L C -0.715 176.098 176.870 -0.095 0.000 1.077 13 L CA 1.844 56.591 54.840 -0.155 0.000 0.769 13 L CB -1.658 40.224 42.059 -0.295 0.000 0.890 13 L HN 0.060 nan 8.230 nan 0.000 0.435 14 P HA -0.140 nan 4.420 nan 0.000 0.222 14 P C 1.710 178.985 177.300 -0.042 0.000 1.147 14 P CA 1.479 64.546 63.100 -0.055 0.000 0.790 14 P CB -0.100 31.572 31.700 -0.048 0.000 0.780 15 S N -1.937 113.730 115.700 -0.055 0.000 2.465 15 S HA -0.058 4.407 4.470 -0.008 0.000 0.241 15 S C 0.744 175.325 174.600 -0.032 0.000 1.000 15 S CA 0.647 58.820 58.200 -0.045 0.000 0.964 15 S CB -0.931 62.235 63.200 -0.057 0.000 0.763 15 S HN -0.055 nan 8.310 nan 0.000 0.512 16 V N 1.393 121.291 119.914 -0.027 0.000 2.569 16 V HA 0.371 4.486 4.120 -0.008 0.000 0.301 16 V C -0.324 175.763 176.094 -0.011 0.000 1.044 16 V CA -0.992 61.295 62.300 -0.022 0.000 0.874 16 V CB 1.731 33.536 31.823 -0.029 0.000 1.002 16 V HN 0.375 nan 8.190 nan 0.000 0.424 17 E N 2.935 123.132 120.200 -0.004 0.000 2.415 17 E HA 0.378 4.723 4.350 -0.008 0.000 0.263 17 E C 1.240 177.844 176.600 0.007 0.000 0.995 17 E CA 1.181 57.587 56.400 0.011 0.000 0.915 17 E CB 0.617 30.326 29.700 0.015 0.000 0.951 17 E HN 1.135 nan 8.360 nan 0.000 0.449 18 G N 3.535 112.354 108.800 0.031 0.000 2.175 18 G HA2 -0.280 3.675 3.960 -0.008 0.000 0.244 18 G HA3 -0.280 3.675 3.960 -0.008 0.000 0.244 18 G C -0.091 174.671 174.900 -0.231 0.000 0.982 18 G CA 0.165 45.253 45.100 -0.019 0.000 0.641 18 G HN 0.523 nan 8.290 nan 0.000 0.527 19 L N 1.345 122.521 121.223 -0.079 0.000 2.315 19 L HA 0.647 4.982 4.340 -0.008 0.000 0.283 19 L C 1.137 178.032 176.870 0.042 0.000 1.089 19 L CA 0.032 54.831 54.840 -0.069 0.000 0.833 19 L CB 0.079 42.146 42.059 0.013 0.000 1.170 19 L HN 0.321 nan 8.230 nan 0.000 0.442 20 H N 4.125 123.200 119.070 0.008 0.000 2.639 20 H HA 0.626 5.178 4.556 -0.007 0.000 0.267 20 H C 0.243 175.534 175.328 -0.061 0.000 0.958 20 H CA -0.026 56.002 56.048 -0.034 0.000 1.221 20 H CB 0.658 30.407 29.762 -0.023 0.000 1.446 20 H HN 0.682 nan 8.280 nan 0.000 0.512 21 A N 0.952 123.813 122.820 0.069 0.000 2.597 21 A HA 0.579 4.894 4.320 -0.008 0.000 0.292 21 A C -1.818 175.736 177.584 -0.051 0.000 1.057 21 A CA -0.617 51.417 52.037 -0.005 0.000 0.674 21 A CB 1.179 20.174 19.000 -0.009 0.000 1.278 21 A HN 0.121 nan 8.150 nan 0.000 0.416 22 I N 0.817 121.311 120.570 -0.127 0.000 2.499 22 I HA 0.547 4.712 4.170 -0.008 0.000 0.288 22 I C -1.171 174.812 176.117 -0.224 0.000 1.048 22 I CA -0.955 60.158 61.300 -0.312 0.000 1.062 22 I CB 2.274 40.084 38.000 -0.316 0.000 1.238 22 I HN 0.348 nan 8.210 nan 0.000 0.426 23 V N 6.620 126.373 119.914 -0.268 0.000 2.482 23 V HA 0.377 4.493 4.120 -0.008 0.000 0.295 23 V C -0.265 175.692 176.094 -0.228 0.000 1.026 23 V CA -0.717 61.475 62.300 -0.179 0.000 0.856 23 V CB 2.068 33.824 31.823 -0.110 0.000 1.001 23 V HN 0.387 nan 8.190 nan 0.000 0.424 24 V N 4.755 124.533 119.914 -0.226 0.000 2.394 24 V HA 0.782 4.897 4.120 -0.008 0.000 0.282 24 V C 0.349 176.343 176.094 -0.166 0.000 1.031 24 V CA 0.079 62.204 62.300 -0.292 0.000 0.881 24 V CB 1.451 33.030 31.823 -0.406 0.000 0.982 24 V HN 1.095 nan 8.190 nan 0.000 0.451 25 S N 2.470 118.092 115.700 -0.130 0.000 2.776 25 S HA 0.672 5.137 4.470 -0.008 0.000 0.292 25 S C -1.005 173.573 174.600 -0.037 0.000 1.187 25 S CA -0.956 57.205 58.200 -0.065 0.000 0.834 25 S CB 1.911 65.088 63.200 -0.037 0.000 1.199 25 S HN 0.685 nan 8.310 nan 0.000 0.514 26 D N -0.151 120.242 120.400 -0.011 0.000 2.447 26 D HA 0.265 4.900 4.640 -0.008 0.000 0.265 26 D C 1.335 177.654 176.300 0.031 0.000 1.250 26 D CA -0.813 53.191 54.000 0.007 0.000 1.046 26 D CB 0.193 40.997 40.800 0.007 0.000 1.095 26 D HN 0.747 nan 8.370 nan 0.000 0.555 27 R N -0.983 119.542 120.500 0.041 0.000 2.280 27 R HA -0.022 4.313 4.340 -0.008 0.000 0.207 27 R C -0.213 176.119 176.300 0.053 0.000 1.043 27 R CA 0.799 56.936 56.100 0.061 0.000 1.006 27 R CB -0.343 29.984 30.300 0.044 0.000 0.885 27 R HN 0.295 nan 8.270 nan 0.000 0.467 28 D N 0.177 120.599 120.400 0.037 0.000 2.369 28 D HA 0.117 4.752 4.640 -0.008 0.000 0.211 28 D C 0.919 177.241 176.300 0.037 0.000 1.077 28 D CA 0.812 54.832 54.000 0.033 0.000 0.842 28 D CB 1.026 41.840 40.800 0.022 0.000 0.947 28 D HN 0.504 nan 8.370 nan 0.000 0.509 29 G N 0.776 109.599 108.800 0.038 0.000 2.157 29 G HA2 -0.283 3.672 3.960 -0.008 0.000 0.248 29 G HA3 -0.283 3.672 3.960 -0.008 0.000 0.248 29 G C 0.434 175.344 174.900 0.017 0.000 0.979 29 G CA 0.049 45.169 45.100 0.034 0.000 0.650 29 G HN 0.270 nan 8.290 nan 0.000 0.529 30 V N 3.520 123.441 119.914 0.011 0.000 2.479 30 V HA 0.337 4.453 4.120 -0.008 0.000 0.281 30 V C -0.994 175.095 176.094 -0.009 0.000 1.031 30 V CA -0.810 61.492 62.300 0.003 0.000 1.038 30 V CB 1.036 32.861 31.823 0.004 0.000 0.981 30 V HN 0.304 nan 8.190 nan 0.000 0.478 31 P HA 0.110 nan 4.420 nan 0.000 0.271 31 P C 0.497 177.782 177.300 -0.025 0.000 1.226 31 P CA 0.181 63.265 63.100 -0.026 0.000 0.765 31 P CB 1.635 33.322 31.700 -0.023 0.000 0.835 32 V N 4.452 124.343 119.914 -0.039 0.000 2.685 32 V HA 0.137 4.252 4.120 -0.008 0.000 0.244 32 V C 1.200 177.282 176.094 -0.021 0.000 1.054 32 V CA 1.131 63.413 62.300 -0.030 0.000 1.076 32 V CB -0.180 31.616 31.823 -0.046 0.000 0.725 32 V HN 0.499 nan 8.190 nan 0.000 0.467 33 I N 0.438 120.987 120.570 -0.034 0.000 2.649 33 I HA 0.385 4.550 4.170 -0.008 0.000 0.289 33 I C -0.987 175.115 176.117 -0.025 0.000 1.222 33 I CA -0.353 60.941 61.300 -0.011 0.000 1.046 33 I CB 2.350 40.360 38.000 0.017 0.000 1.272 33 I HN -0.011 nan 8.210 nan 0.000 0.425 34 K N 6.728 127.125 120.400 -0.004 0.000 2.507 34 K HA 0.742 5.057 4.320 -0.008 0.000 0.251 34 K C -1.675 174.945 176.600 0.034 0.000 0.943 34 K CA -0.506 55.776 56.287 -0.008 0.000 0.794 34 K CB 2.588 35.078 32.500 -0.017 0.000 1.188 34 K HN 0.466 nan 8.250 nan 0.000 0.428 35 V N -0.087 119.855 119.914 0.047 0.000 2.709 35 V HA 0.998 5.113 4.120 -0.008 0.000 0.308 35 V C -1.115 175.032 176.094 0.088 0.000 1.062 35 V CA -0.705 61.681 62.300 0.143 0.000 0.901 35 V CB 1.388 33.336 31.823 0.208 0.000 1.003 35 V HN 0.885 nan 8.190 nan 0.000 0.425 36 A N 3.486 126.404 122.820 0.163 0.000 2.555 36 A HA 0.794 5.109 4.320 -0.008 0.000 0.297 36 A C -0.663 177.011 177.584 0.150 0.000 1.060 36 A CA -0.499 51.582 52.037 0.073 0.000 0.710 36 A CB 1.403 20.420 19.000 0.028 0.000 1.282 36 A HN 1.471 nan 8.150 nan 0.000 0.399 37 N N 0.902 119.623 118.700 0.036 0.000 2.405 37 N HA 0.253 4.988 4.740 -0.008 0.000 0.269 37 N C 0.383 175.896 175.510 0.005 0.000 1.249 37 N CA -0.047 53.046 53.050 0.072 0.000 0.974 37 N CB 0.359 38.837 38.487 -0.016 0.000 1.204 37 N HN 0.589 nan 8.380 nan 0.000 0.565 38 D N -1.650 118.744 120.400 -0.010 0.000 2.392 38 D HA -0.068 4.568 4.640 -0.008 0.000 0.228 38 D C 0.141 176.362 176.300 -0.131 0.000 1.003 38 D CA 0.396 54.364 54.000 -0.053 0.000 0.917 38 D CB -0.306 40.473 40.800 -0.035 0.000 0.890 38 D HN 0.408 nan 8.370 nan 0.000 0.532 39 S N -0.185 115.374 115.700 -0.235 0.000 2.503 39 S HA 0.245 4.710 4.470 -0.008 0.000 0.217 39 S C 1.140 175.440 174.600 -0.500 0.000 0.999 39 S CA -0.107 57.805 58.200 -0.480 0.000 0.914 39 S CB 0.325 63.007 63.200 -0.864 0.000 0.782 39 S HN 0.528 nan 8.310 nan 0.000 0.520 40 A N 3.176 125.858 122.820 -0.232 0.000 2.440 40 A HA 0.456 4.771 4.320 -0.008 0.000 0.251 40 A C -2.573 174.928 177.584 -0.140 0.000 1.089 40 A CA -1.122 50.886 52.037 -0.049 0.000 0.779 40 A CB -0.325 18.669 19.000 -0.010 0.000 1.022 40 A HN 0.099 nan 8.150 nan 0.000 0.492 41 P HA 0.166 nan 4.420 nan 0.000 0.271 41 P C 0.448 177.556 177.300 -0.320 0.000 1.226 41 P CA -0.024 62.904 63.100 -0.288 0.000 0.765 41 P CB 0.829 32.209 31.700 -0.532 0.000 0.835 42 E N 3.133 123.221 120.200 -0.186 0.000 2.118 42 E HA -0.331 4.014 4.350 -0.008 0.000 0.195 42 E C 1.656 178.122 176.600 -0.224 0.000 0.992 42 E CA 1.665 57.966 56.400 -0.165 0.000 0.804 42 E CB -1.063 28.585 29.700 -0.088 0.000 0.741 42 E HN 0.610 nan 8.360 nan 0.000 0.458 43 H N 0.759 119.643 119.070 -0.311 0.000 2.421 43 H HA 0.150 4.701 4.556 -0.008 0.000 0.298 43 H C 1.683 176.663 175.328 -0.579 0.000 1.087 43 H CA 1.431 57.272 56.048 -0.345 0.000 1.330 43 H CB -0.286 29.282 29.762 -0.323 0.000 1.388 43 H HN 0.317 nan 8.280 nan 0.000 0.526 44 A N 1.169 123.011 122.820 -1.630 0.000 2.206 44 A HA 0.163 4.478 4.320 -0.008 0.000 0.211 44 A C 2.372 179.578 177.584 -0.630 0.000 1.158 44 A CA 0.257 51.288 52.037 -1.677 0.000 0.761 44 A CB -0.489 17.601 19.000 -1.517 0.000 0.801 44 A HN 0.413 nan 8.150 nan 0.000 0.473 45 L N -0.997 119.992 121.223 -0.390 0.000 2.554 45 L HA 0.156 4.491 4.340 -0.008 0.000 0.225 45 L C 0.814 177.641 176.870 -0.072 0.000 1.104 45 L CA -0.242 54.499 54.840 -0.165 0.000 0.866 45 L CB -0.053 41.923 42.059 -0.139 0.000 1.047 45 L HN 0.202 nan 8.230 nan 0.000 0.468 46 R N 0.785 121.247 120.500 -0.064 0.000 2.594 46 R HA 0.084 4.419 4.340 -0.008 0.000 0.272 46 R C -1.504 174.842 176.300 0.077 0.000 1.074 46 R CA -1.507 54.601 56.100 0.012 0.000 1.105 46 R CB 0.095 30.409 30.300 0.024 0.000 1.008 46 R HN -0.190 nan 8.270 nan 0.000 0.472 47 P HA -0.187 nan 4.420 nan 0.000 0.215 47 P C 1.214 178.566 177.300 0.087 0.000 1.157 47 P CA 1.503 64.640 63.100 0.061 0.000 0.874 47 P CB 0.030 31.753 31.700 0.038 0.000 0.790 48 G N -2.052 106.804 108.800 0.093 0.000 2.498 48 G HA2 -0.251 3.704 3.960 -0.008 0.000 0.219 48 G HA3 -0.251 3.704 3.960 -0.008 0.000 0.219 48 G C 1.212 176.197 174.900 0.142 0.000 1.119 48 G CA 0.185 45.344 45.100 0.099 0.000 0.766 48 G HN 0.251 nan 8.290 nan 0.000 0.552 49 F N 0.145 120.110 119.950 0.026 0.000 2.505 49 F HA 0.359 4.882 4.527 -0.007 0.000 0.289 49 F C 2.154 177.979 175.800 0.043 0.000 1.101 49 F CA 0.261 58.282 58.000 0.036 0.000 1.446 49 F CB 0.203 39.200 39.000 -0.005 0.000 1.123 49 F HN 0.004 nan 8.300 nan 0.000 0.564 50 L N -0.069 121.271 121.223 0.195 0.000 2.270 50 L HA -0.064 4.271 4.340 -0.008 0.000 0.210 50 L C 2.569 179.481 176.870 0.069 0.000 1.104 50 L CA 1.002 55.912 54.840 0.115 0.000 0.804 50 L CB -0.802 41.327 42.059 0.117 0.000 0.937 50 L HN 0.250 nan 8.230 nan 0.000 0.450 51 S N -1.292 114.443 115.700 0.059 0.000 2.442 51 S HA -0.175 4.290 4.470 -0.008 0.000 0.236 51 S C 1.832 176.460 174.600 0.047 0.000 1.007 51 S CA 1.528 59.763 58.200 0.058 0.000 0.965 51 S CB -0.757 62.468 63.200 0.041 0.000 0.773 51 S HN 0.358 nan 8.310 nan 0.000 0.504 52 T N 1.638 116.196 114.554 0.006 0.000 2.849 52 T HA -0.041 4.304 4.350 -0.008 0.000 0.270 52 T C 1.099 175.823 174.700 0.041 0.000 1.066 52 T CA 1.283 63.376 62.100 -0.011 0.000 1.130 52 T CB -0.596 68.223 68.868 -0.080 0.000 0.864 52 T HN 0.523 nan 8.240 nan 0.000 0.481 53 F N 2.412 122.324 119.950 -0.063 0.000 2.126 53 F HA -0.022 4.501 4.527 -0.007 0.000 0.299 53 F C 2.379 178.161 175.800 -0.030 0.000 1.096 53 F CA 0.633 58.606 58.000 -0.046 0.000 1.255 53 F CB -0.852 38.129 39.000 -0.032 0.000 0.997 53 F HN 0.166 nan 8.300 nan 0.000 0.479 54 A N 0.860 123.648 122.820 -0.053 0.000 1.869 54 A HA -0.245 4.070 4.320 -0.008 0.000 0.218 54 A C 2.371 179.833 177.584 -0.203 0.000 1.203 54 A CA 2.378 54.333 52.037 -0.136 0.000 0.638 54 A CB -1.345 17.640 19.000 -0.025 0.000 0.831 54 A HN 0.486 nan 8.150 nan 0.000 0.450 55 L N -1.267 119.876 121.223 -0.134 0.000 2.072 55 L HA -0.135 4.200 4.340 -0.008 0.000 0.205 55 L C 3.134 179.909 176.870 -0.159 0.000 1.079 55 L CA 0.933 55.701 54.840 -0.120 0.000 0.752 55 L CB -0.583 41.433 42.059 -0.071 0.000 0.906 55 L HN 0.474 nan 8.230 nan 0.000 0.436 56 A N -0.775 121.938 122.820 -0.178 0.000 1.908 56 A HA -0.266 4.049 4.320 -0.008 0.000 0.218 56 A C 2.421 179.848 177.584 -0.261 0.000 1.181 56 A CA 2.491 54.425 52.037 -0.173 0.000 0.627 56 A CB -0.944 17.989 19.000 -0.111 0.000 0.818 56 A HN 0.375 nan 8.150 nan 0.000 0.445 57 T N -0.965 113.284 114.554 -0.508 0.000 2.915 57 T HA -0.140 4.206 4.350 -0.008 0.000 0.269 57 T C 1.713 176.246 174.700 -0.278 0.000 1.071 57 T CA 1.637 63.419 62.100 -0.530 0.000 1.132 57 T CB -0.451 67.790 68.868 -1.045 0.000 0.878 57 T HN 0.593 nan 8.240 nan 0.000 0.479 58 D N -0.123 120.137 120.400 -0.232 0.000 2.149 58 D HA -0.083 4.552 4.640 -0.008 0.000 0.201 58 D C 1.981 178.222 176.300 -0.099 0.000 0.972 58 D CA 0.915 54.833 54.000 -0.137 0.000 0.835 58 D CB 0.087 40.820 40.800 -0.112 0.000 0.966 58 D HN 0.569 nan 8.370 nan 0.000 0.476 59 Q N -0.165 119.574 119.800 -0.102 0.000 2.187 59 Q HA 0.025 4.360 4.340 -0.008 0.000 0.199 59 Q C 2.241 178.203 176.000 -0.063 0.000 0.957 59 Q CA 0.996 56.757 55.803 -0.071 0.000 0.857 59 Q CB -0.056 28.643 28.738 -0.065 0.000 0.929 59 Q HN 0.225 nan 8.270 nan 0.000 0.453 60 G N 0.333 109.085 108.800 -0.080 0.000 2.509 60 G HA2 -0.163 3.793 3.960 -0.008 0.000 0.218 60 G HA3 -0.163 3.793 3.960 -0.008 0.000 0.218 60 G C 1.297 176.169 174.900 -0.045 0.000 1.124 60 G CA 0.468 45.532 45.100 -0.059 0.000 0.776 60 G HN 0.190 nan 8.290 nan 0.000 0.547 61 S N -0.230 115.438 115.700 -0.054 0.000 2.603 61 S HA 0.092 4.558 4.470 -0.008 0.000 0.220 61 S C 1.500 176.084 174.600 -0.027 0.000 0.967 61 S CA 0.364 58.542 58.200 -0.036 0.000 0.920 61 S CB 0.127 63.302 63.200 -0.041 0.000 0.773 61 S HN 0.420 nan 8.310 nan 0.000 0.529 62 K N 0.672 121.054 120.400 -0.030 0.000 2.514 62 K HA 0.351 4.666 4.320 -0.008 0.000 0.207 62 K C 0.455 177.043 176.600 -0.019 0.000 1.035 62 K CA -0.054 56.219 56.287 -0.023 0.000 1.113 62 K CB 0.335 32.820 32.500 -0.025 0.000 0.846 62 K HN 0.231 nan 8.250 nan 0.000 0.491 63 L N -0.106 121.106 121.223 -0.018 0.000 2.558 63 L HA 0.110 4.445 4.340 -0.008 0.000 0.225 63 L C 1.034 177.898 176.870 -0.010 0.000 1.128 63 L CA 0.455 55.287 54.840 -0.014 0.000 0.868 63 L CB 0.188 42.239 42.059 -0.014 0.000 1.006 63 L HN 0.540 nan 8.230 nan 0.000 0.454 64 G N 0.214 109.009 108.800 -0.009 0.000 2.141 64 G HA2 -0.249 3.706 3.960 -0.008 0.000 0.231 64 G HA3 -0.249 3.706 3.960 -0.008 0.000 0.231 64 G C 0.429 175.327 174.900 -0.003 0.000 0.984 64 G CA -0.031 45.066 45.100 -0.005 0.000 0.660 64 G HN 0.287 nan 8.290 nan 0.000 0.525 65 L N 0.335 121.557 121.223 -0.002 0.000 3.014 65 L HA 0.528 4.863 4.340 -0.008 0.000 0.263 65 L C 1.163 178.036 176.870 0.005 0.000 1.207 65 L CA 0.306 55.147 54.840 0.002 0.000 1.017 65 L CB 0.320 42.381 42.059 0.002 0.000 1.360 65 L HN 0.581 nan 8.230 nan 0.000 0.560 66 S N 0.471 116.172 115.700 0.002 0.000 3.633 66 S HA -0.230 4.235 4.470 -0.008 0.000 0.637 66 S C 0.173 174.775 174.600 0.005 0.000 2.289 66 S CA 0.106 58.309 58.200 0.004 0.000 2.476 66 S CB -0.169 63.037 63.200 0.010 0.000 0.330 66 S HN 0.385 nan 8.310 nan 0.000 1.787 67 K N 2.214 122.619 120.400 0.010 0.000 2.530 67 K HA 0.057 4.372 4.320 -0.008 0.000 0.280 67 K C 0.582 177.194 176.600 0.020 0.000 1.004 67 K CA 0.834 57.129 56.287 0.012 0.000 1.071 67 K CB 0.008 32.522 32.500 0.023 0.000 0.876 67 K HN 0.486 nan 8.250 nan 0.000 0.487 68 N N 3.396 122.101 118.700 0.009 0.000 2.497 68 N HA 0.006 4.741 4.740 -0.008 0.000 0.271 68 N C -0.078 175.476 175.510 0.074 0.000 1.142 68 N CA 0.079 53.142 53.050 0.022 0.000 0.965 68 N CB 0.616 39.090 38.487 -0.022 0.000 1.077 68 N HN 0.468 nan 8.380 nan 0.000 0.462 69 K N 1.152 121.613 120.400 0.101 0.000 2.214 69 K HA 0.056 4.371 4.320 -0.008 0.000 0.201 69 K C 0.228 176.944 176.600 0.193 0.000 1.049 69 K CA 0.329 56.711 56.287 0.158 0.000 0.978 69 K CB 0.217 32.802 32.500 0.143 0.000 0.842 69 K HN 0.690 nan 8.250 nan 0.000 0.474 70 S N -0.295 115.463 115.700 0.096 0.000 2.588 70 S HA 0.570 5.035 4.470 -0.008 0.000 0.269 70 S C -1.218 173.388 174.600 0.010 0.000 1.157 70 S CA -1.063 57.105 58.200 -0.053 0.000 0.824 70 S CB 1.449 64.334 63.200 -0.525 0.000 1.126 70 S HN 0.046 nan 8.310 nan 0.000 0.464 71 I N 1.168 121.723 120.570 -0.026 0.000 2.569 71 I HA 0.459 4.624 4.170 -0.008 0.000 0.290 71 I C -1.479 174.554 176.117 -0.140 0.000 1.088 71 I CA -0.794 60.514 61.300 0.014 0.000 1.047 71 I CB 1.960 40.090 38.000 0.216 0.000 1.237 71 I HN 0.617 nan 8.210 nan 0.000 0.421 72 I N 5.390 125.875 120.570 -0.142 0.000 2.389 72 I HA 0.382 4.547 4.170 -0.008 0.000 0.288 72 I C -0.725 175.247 176.117 -0.242 0.000 0.999 72 I CA -0.314 60.838 61.300 -0.247 0.000 1.129 72 I CB 1.634 39.465 38.000 -0.282 0.000 1.288 72 I HN 0.467 nan 8.210 nan 0.000 0.444 73 C N 5.910 125.042 119.300 -0.280 0.000 2.345 73 C HA 0.545 5.000 4.460 -0.008 0.000 0.323 73 C C -0.526 174.205 174.990 -0.432 0.000 1.276 73 C CA -0.772 58.075 59.018 -0.285 0.000 1.543 73 C CB 0.063 27.683 27.740 -0.199 0.000 2.211 73 C HN 0.499 nan 8.230 nan 0.000 0.493 74 Y N 2.241 122.328 120.300 -0.355 0.000 2.331 74 Y HA 0.558 5.103 4.550 -0.008 0.000 0.338 74 Y C 0.178 175.769 175.900 -0.515 0.000 0.992 74 Y CA -0.281 57.641 58.100 -0.297 0.000 1.121 74 Y CB 0.533 38.893 38.460 -0.167 0.000 1.184 74 Y HN 0.629 nan 8.280 nan 0.000 0.469 75 Y N 0.060 120.257 120.300 -0.172 0.000 2.719 75 Y HA 0.216 4.762 4.550 -0.007 0.000 0.335 75 Y C 1.498 177.349 175.900 -0.081 0.000 1.198 75 Y CA -0.848 57.127 58.100 -0.208 0.000 1.274 75 Y CB 0.364 38.480 38.460 -0.572 0.000 1.500 75 Y HN 0.527 nan 8.280 nan 0.000 0.616 76 N N -0.335 118.466 118.700 0.168 0.000 2.142 76 N HA -0.153 4.582 4.740 -0.008 0.000 0.186 76 N C 1.397 176.999 175.510 0.153 0.000 1.023 76 N CA 2.226 55.357 53.050 0.134 0.000 0.852 76 N CB -0.222 38.346 38.487 0.135 0.000 0.998 76 N HN 0.751 nan 8.380 nan 0.000 0.424 77 T N -3.680 111.014 114.554 0.234 0.000 2.985 77 T HA 0.170 4.515 4.350 -0.008 0.000 0.254 77 T C 0.101 175.009 174.700 0.346 0.000 1.021 77 T CA -0.230 62.028 62.100 0.265 0.000 0.957 77 T CB -0.213 68.816 68.868 0.269 0.000 1.047 77 T HN 0.224 nan 8.240 nan 0.000 0.511 78 Y N 0.622 121.046 120.300 0.207 0.000 2.615 78 Y HA 0.753 5.300 4.550 -0.006 0.000 0.341 78 Y C -1.013 175.042 175.900 0.258 0.000 1.089 78 Y CA -1.720 56.487 58.100 0.179 0.000 1.049 78 Y CB 1.160 39.694 38.460 0.124 0.000 1.296 78 Y HN 0.294 nan 8.280 nan 0.000 0.470 79 Q N 0.978 120.853 119.800 0.123 0.000 2.423 79 Q HA 0.843 5.178 4.340 -0.008 0.000 0.278 79 Q C -2.184 173.873 176.000 0.094 0.000 1.097 79 Q CA -1.252 54.533 55.803 -0.030 0.000 0.809 79 Q CB 2.927 31.528 28.738 -0.227 0.000 1.391 79 Q HN 0.655 nan 8.270 nan 0.000 0.428 80 V N 2.000 121.954 119.914 0.066 0.000 2.443 80 V HA 0.371 4.486 4.120 -0.008 0.000 0.293 80 V C -0.711 175.368 176.094 -0.025 0.000 1.021 80 V CA -0.752 61.633 62.300 0.142 0.000 0.848 80 V CB 1.760 33.794 31.823 0.352 0.000 0.998 80 V HN 0.691 nan 8.190 nan 0.000 0.424 81 V N 5.332 125.243 119.914 -0.005 0.000 2.328 81 V HA 0.457 4.573 4.120 -0.008 0.000 0.278 81 V C -0.126 175.899 176.094 -0.114 0.000 1.021 81 V CA -0.465 61.761 62.300 -0.123 0.000 0.838 81 V CB 1.180 32.964 31.823 -0.065 0.000 0.999 81 V HN 0.906 nan 8.190 nan 0.000 0.447 82 Q N 3.955 123.497 119.800 -0.429 0.000 2.316 82 Q HA 0.636 4.972 4.340 -0.008 0.000 0.264 82 Q C -1.501 173.906 176.000 -0.988 0.000 0.987 82 Q CA -0.438 54.973 55.803 -0.653 0.000 0.852 82 Q CB 2.644 30.805 28.738 -0.961 0.000 1.287 82 Q HN 0.636 nan 8.270 nan 0.000 0.448 83 F N 1.047 120.741 119.950 -0.427 0.000 2.480 83 F HA 0.271 4.793 4.527 -0.008 0.000 0.329 83 F C 0.599 176.405 175.800 0.011 0.000 1.091 83 F CA -1.039 56.882 58.000 -0.132 0.000 0.972 83 F CB 1.107 40.145 39.000 0.063 0.000 1.150 83 F HN 0.408 nan 8.300 nan 0.000 0.467 84 N N 2.660 121.640 118.700 0.466 0.000 2.415 84 N HA 0.153 4.889 4.740 -0.008 0.000 0.246 84 N C 0.015 175.698 175.510 0.289 0.000 1.078 84 N CA 0.082 53.418 53.050 0.477 0.000 0.942 84 N CB 0.400 39.106 38.487 0.364 0.000 1.140 84 N HN 0.531 nan 8.380 nan 0.000 0.501 85 R N 3.002 123.636 120.500 0.223 0.000 2.616 85 R HA 0.189 4.525 4.340 -0.008 0.000 0.427 85 R C -0.354 176.009 176.300 0.104 0.000 1.030 85 R CA -0.739 55.449 56.100 0.146 0.000 1.133 85 R CB -0.058 30.306 30.300 0.108 0.000 1.444 85 R HN 0.416 nan 8.270 nan 0.000 0.578 86 L N 3.250 124.542 121.223 0.116 0.000 2.714 86 L HA -0.096 4.239 4.340 -0.008 0.000 0.301 86 L C -0.563 176.341 176.870 0.056 0.000 1.248 86 L CA 0.241 55.128 54.840 0.078 0.000 0.885 86 L CB 0.117 42.216 42.059 0.067 0.000 1.143 86 L HN 0.111 nan 8.230 nan 0.000 0.500 87 P HA -0.109 nan 4.420 nan 0.000 0.226 87 P C 0.260 177.578 177.300 0.031 0.000 1.146 87 P CA 0.919 64.038 63.100 0.033 0.000 0.773 87 P CB 0.291 32.004 31.700 0.022 0.000 0.772 88 L N -0.325 120.914 121.223 0.027 0.000 2.375 88 L HA 0.402 4.737 4.340 -0.008 0.000 0.268 88 L C 0.073 176.962 176.870 0.032 0.000 1.058 88 L CA -1.034 53.803 54.840 -0.005 0.000 0.803 88 L CB 1.890 43.908 42.059 -0.068 0.000 1.212 88 L HN -0.352 nan 8.230 nan 0.000 0.451 89 V N 2.359 122.271 119.914 -0.003 0.000 2.531 89 V HA 0.353 4.468 4.120 -0.008 0.000 0.301 89 V C -0.341 175.697 176.094 -0.093 0.000 1.034 89 V CA -0.621 61.695 62.300 0.026 0.000 0.865 89 V CB 2.184 34.062 31.823 0.090 0.000 0.995 89 V HN 0.391 nan 8.190 nan 0.000 0.424 90 V N 3.766 123.637 119.914 -0.071 0.000 2.347 90 V HA 0.542 4.657 4.120 -0.008 0.000 0.280 90 V C 0.118 176.207 176.094 -0.008 0.000 1.021 90 V CA -0.194 62.030 62.300 -0.127 0.000 0.847 90 V CB 1.659 33.431 31.823 -0.084 0.000 0.990 90 V HN 0.894 nan 8.190 nan 0.000 0.444 91 S N 4.972 120.580 115.700 -0.153 0.000 2.473 91 S HA 0.783 5.248 4.470 -0.008 0.000 0.307 91 S C -0.906 173.609 174.600 -0.142 0.000 1.094 91 S CA -0.375 57.794 58.200 -0.053 0.000 1.070 91 S CB 1.129 64.297 63.200 -0.053 0.000 1.019 91 S HN 0.446 nan 8.310 nan 0.000 0.480 92 F N 1.944 121.932 119.950 0.064 0.000 2.467 92 F HA 0.579 5.101 4.527 -0.007 0.000 0.336 92 F C -0.114 175.702 175.800 0.026 0.000 1.123 92 F CA -0.827 57.207 58.000 0.056 0.000 0.964 92 F CB 0.948 40.004 39.000 0.094 0.000 1.136 92 F HN 0.338 nan 8.300 nan 0.000 0.447 93 I N 3.251 123.915 120.570 0.157 0.000 2.362 93 I HA 0.736 4.901 4.170 -0.008 0.000 0.289 93 I C -0.192 175.934 176.117 0.015 0.000 0.994 93 I CA -0.215 61.148 61.300 0.105 0.000 1.158 93 I CB 1.324 39.354 38.000 0.049 0.000 1.315 93 I HN 0.736 nan 8.210 nan 0.000 0.451 94 A N 3.880 126.675 122.820 -0.043 0.000 2.564 94 A HA 0.815 5.130 4.320 -0.008 0.000 0.288 94 A C -0.365 177.086 177.584 -0.220 0.000 1.164 94 A CA -0.629 51.224 52.037 -0.307 0.000 0.712 94 A CB 1.340 20.244 19.000 -0.159 0.000 1.303 94 A HN 0.637 nan 8.150 nan 0.000 0.418 95 S N 0.236 115.746 115.700 -0.317 0.000 2.579 95 S HA 0.280 4.745 4.470 -0.008 0.000 0.275 95 S C 1.254 175.901 174.600 0.079 0.000 1.345 95 S CA 0.231 58.438 58.200 0.013 0.000 1.031 95 S CB 0.844 64.090 63.200 0.076 0.000 0.892 95 S HN 1.802 nan 8.310 nan 0.000 0.529 96 S N 1.418 117.207 115.700 0.150 0.000 2.420 96 S HA -0.176 4.290 4.470 -0.008 0.000 0.237 96 S C 1.712 176.412 174.600 0.166 0.000 1.023 96 S CA 1.111 59.418 58.200 0.178 0.000 0.991 96 S CB -1.122 62.175 63.200 0.161 0.000 0.792 96 S HN 1.105 nan 8.310 nan 0.000 0.488 97 S N 1.374 117.138 115.700 0.107 0.000 2.548 97 S HA 0.564 5.029 4.470 -0.008 0.000 0.215 97 S C 0.849 175.490 174.600 0.067 0.000 0.976 97 S CA -0.031 58.215 58.200 0.077 0.000 0.908 97 S CB -0.524 62.709 63.200 0.056 0.000 0.781 97 S HN 0.774 nan 8.310 nan 0.000 0.519 98 A N 2.724 125.578 122.820 0.058 0.000 2.520 98 A HA 0.208 4.523 4.320 -0.008 0.000 0.235 98 A C 0.576 178.189 177.584 0.047 0.000 1.065 98 A CA -0.276 51.778 52.037 0.028 0.000 0.764 98 A CB -0.167 18.822 19.000 -0.018 0.000 1.002 98 A HN 0.459 nan 8.150 nan 0.000 0.502 99 N N 1.651 120.365 118.700 0.024 0.000 2.399 99 N HA 0.016 4.751 4.740 -0.008 0.000 0.259 99 N C 0.963 176.483 175.510 0.017 0.000 1.160 99 N CA 0.506 53.571 53.050 0.026 0.000 0.946 99 N CB 0.495 38.987 38.487 0.009 0.000 1.156 99 N HN 0.581 nan 8.380 nan 0.000 0.489 100 T N 2.290 116.875 114.554 0.051 0.000 2.759 100 T HA -0.106 4.239 4.350 -0.008 0.000 0.269 100 T C 1.784 176.486 174.700 0.003 0.000 1.042 100 T CA 1.543 63.658 62.100 0.026 0.000 1.140 100 T CB -0.238 68.686 68.868 0.094 0.000 0.864 100 T HN 0.662 nan 8.240 nan 0.000 0.455 101 G N 1.348 110.156 108.800 0.014 0.000 2.422 101 G HA2 -0.121 3.834 3.960 -0.008 0.000 0.218 101 G HA3 -0.121 3.834 3.960 -0.008 0.000 0.218 101 G C 1.463 176.351 174.900 -0.020 0.000 1.146 101 G CA 0.378 45.481 45.100 0.005 0.000 0.769 101 G HN 0.449 nan 8.290 nan 0.000 0.547 102 L N 0.020 121.225 121.223 -0.031 0.000 2.141 102 L HA 0.029 4.365 4.340 -0.008 0.000 0.209 102 L C 2.788 179.596 176.870 -0.103 0.000 1.094 102 L CA 0.510 55.318 54.840 -0.052 0.000 0.763 102 L CB -0.276 41.759 42.059 -0.040 0.000 0.908 102 L HN 0.222 nan 8.230 nan 0.000 0.437 103 I N -0.967 119.523 120.570 -0.132 0.000 2.252 103 I HA -0.221 3.944 4.170 -0.008 0.000 0.245 103 I C 2.374 178.298 176.117 -0.322 0.000 1.102 103 I CA 0.842 61.968 61.300 -0.289 0.000 1.385 103 I CB -0.185 37.652 38.000 -0.272 0.000 1.064 103 I HN 0.015 nan 8.210 nan 0.000 0.414 104 V N 0.020 119.877 119.914 -0.095 0.000 2.407 104 V HA -0.234 3.882 4.120 -0.008 0.000 0.248 104 V C 2.467 178.502 176.094 -0.099 0.000 1.055 104 V CA 1.944 64.255 62.300 0.018 0.000 1.049 104 V CB -0.585 31.302 31.823 0.108 0.000 0.662 104 V HN 0.356 nan 8.190 nan 0.000 0.455 105 S N 0.095 115.740 115.700 -0.092 0.000 2.383 105 S HA -0.106 4.360 4.470 -0.008 0.000 0.227 105 S C 1.851 176.382 174.600 -0.115 0.000 1.026 105 S CA 1.377 59.528 58.200 -0.081 0.000 0.981 105 S CB -0.301 62.866 63.200 -0.054 0.000 0.818 105 S HN 0.456 nan 8.310 nan 0.000 0.472 106 L N 2.398 123.524 121.223 -0.161 0.000 2.027 106 L HA 0.001 4.336 4.340 -0.008 0.000 0.206 106 L C 2.322 179.100 176.870 -0.154 0.000 1.074 106 L CA 1.850 56.605 54.840 -0.141 0.000 0.745 106 L CB -0.824 41.147 42.059 -0.146 0.000 0.898 106 L HN 0.143 nan 8.230 nan 0.000 0.433 107 E N 0.240 120.240 120.200 -0.333 0.000 2.097 107 E HA -0.324 4.022 4.350 -0.008 0.000 0.196 107 E C 2.221 178.686 176.600 -0.226 0.000 1.000 107 E CA 1.756 57.955 56.400 -0.336 0.000 0.804 107 E CB -0.099 28.950 29.700 -1.086 0.000 0.740 107 E HN 0.586 nan 8.360 nan 0.000 0.454 108 K N 0.459 120.741 120.400 -0.196 0.000 2.057 108 K HA -0.148 4.167 4.320 -0.008 0.000 0.206 108 K C 2.203 178.748 176.600 -0.091 0.000 1.050 108 K CA 1.336 57.556 56.287 -0.112 0.000 0.935 108 K CB -0.120 32.337 32.500 -0.071 0.000 0.715 108 K HN 0.075 nan 8.250 nan 0.000 0.439 109 E N 0.453 120.601 120.200 -0.086 0.000 2.118 109 E HA -0.189 4.157 4.350 -0.008 0.000 0.195 109 E C 1.738 178.282 176.600 -0.092 0.000 0.992 109 E CA 1.066 57.428 56.400 -0.064 0.000 0.804 109 E CB 0.078 29.753 29.700 -0.041 0.000 0.741 109 E HN 0.340 nan 8.360 nan 0.000 0.458 110 L N -0.359 120.774 121.223 -0.150 0.000 2.477 110 L HA 0.140 4.476 4.340 -0.008 0.000 0.220 110 L C 2.455 179.008 176.870 -0.528 0.000 1.106 110 L CA 0.316 54.948 54.840 -0.346 0.000 0.851 110 L CB -0.165 41.641 42.059 -0.421 0.000 0.994 110 L HN 0.106 nan 8.230 nan 0.000 0.462 111 A N 1.967 124.641 122.820 -0.244 0.000 1.881 111 A HA -0.205 4.110 4.320 -0.008 0.000 0.219 111 A C 0.079 177.617 177.584 -0.078 0.000 1.215 111 A CA 2.371 54.361 52.037 -0.080 0.000 0.648 111 A CB -2.021 16.968 19.000 -0.018 0.000 0.832 111 A HN 0.298 nan 8.150 nan 0.000 0.455 112 P HA -0.152 nan 4.420 nan 0.000 0.218 112 P C 1.550 178.800 177.300 -0.083 0.000 1.148 112 P CA 1.158 64.221 63.100 -0.061 0.000 0.822 112 P CB -0.256 31.407 31.700 -0.062 0.000 0.784 113 L N -2.096 119.011 121.223 -0.192 0.000 2.093 113 L HA -0.100 4.236 4.340 -0.008 0.000 0.208 113 L C 2.816 179.660 176.870 -0.044 0.000 1.085 113 L CA 1.398 56.126 54.840 -0.187 0.000 0.755 113 L CB -0.864 41.013 42.059 -0.304 0.000 0.904 113 L HN -0.098 nan 8.230 nan 0.000 0.435 114 F N 0.152 120.107 119.950 0.009 0.000 2.163 114 F HA -0.143 4.379 4.527 -0.009 0.000 0.297 114 F C 2.657 178.461 175.800 0.007 0.000 1.094 114 F CA 0.117 58.123 58.000 0.009 0.000 1.290 114 F CB -0.101 38.905 39.000 0.010 0.000 1.017 114 F HN 0.042 nan 8.300 nan 0.000 0.483 115 E N 0.885 121.199 120.200 0.189 0.000 2.130 115 E HA -0.239 4.106 4.350 -0.008 0.000 0.196 115 E C 1.772 178.417 176.600 0.075 0.000 0.998 115 E CA 1.300 57.765 56.400 0.108 0.000 0.806 115 E CB -0.609 29.132 29.700 0.067 0.000 0.738 115 E HN 0.557 nan 8.360 nan 0.000 0.459 116 E N 0.072 120.307 120.200 0.059 0.000 2.268 116 E HA -0.132 4.214 4.350 -0.008 0.000 0.195 116 E C 1.936 178.566 176.600 0.050 0.000 0.995 116 E CA 0.278 56.698 56.400 0.034 0.000 0.836 116 E CB -0.003 29.700 29.700 0.004 0.000 0.763 116 E HN 0.050 nan 8.360 nan 0.000 0.491 117 L N 0.473 121.749 121.223 0.090 0.000 2.162 117 L HA 0.050 4.385 4.340 -0.008 0.000 0.205 117 L C 1.896 178.803 176.870 0.062 0.000 1.086 117 L CA 1.147 56.039 54.840 0.088 0.000 0.778 117 L CB -0.049 42.096 42.059 0.145 0.000 0.928 117 L HN 0.088 nan 8.230 nan 0.000 0.446 118 I N -0.214 120.396 120.570 0.067 0.000 2.676 118 I HA -0.171 3.995 4.170 -0.008 0.000 0.259 118 I C 2.291 178.429 176.117 0.036 0.000 1.194 118 I CA 1.137 62.464 61.300 0.045 0.000 1.473 118 I CB -0.253 37.777 38.000 0.050 0.000 1.096 118 I HN 0.316 nan 8.210 nan 0.000 0.443 119 K N 0.471 120.893 120.400 0.037 0.000 2.432 119 K HA 0.132 4.447 4.320 -0.008 0.000 0.196 119 K C 0.728 177.341 176.600 0.021 0.000 1.038 119 K CA 1.012 57.315 56.287 0.026 0.000 0.986 119 K CB -0.979 31.535 32.500 0.024 0.000 0.782 119 K HN 0.293 nan 8.250 nan 0.000 0.485 120 V N 0.000 119.928 119.914 0.023 0.000 2.409 120 V HA 0.000 4.115 4.120 -0.008 0.000 0.244 120 V CA 0.000 62.311 62.300 0.018 0.000 1.235 120 V CB 0.000 31.835 31.823 0.020 0.000 1.184 120 V HN 0.000 nan 8.190 nan 0.000 0.556