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 3ms1_1_K DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTYLEV ADNTGARKIM CIRVLKGSNA KYATVGDVIV ASVKEAIPRG DATA SEQUENCE AVKEGDVVKA VVVRTKKEVK RPDGSAIRFD DNAAVIINNQ LEPRGTRVFG DATA SEQUENCE PVARELREKG FMKIVSLAPE VL 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 0.000 176.373 176.300 0.122 0.000 1.140 1 M CA 0.000 55.334 55.300 0.057 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 2 I N 3.648 124.295 120.570 0.128 0.000 2.359 2 I HA 0.509 4.679 4.170 0.000 0.000 0.294 2 I C 0.081 176.266 176.117 0.113 0.000 0.987 2 I CA 0.237 61.597 61.300 0.101 0.000 1.225 2 I CB 1.685 39.718 38.000 0.054 0.000 1.366 2 I HN 0.692 nan 8.210 nan 0.000 0.466 3 Q N 6.637 126.487 119.800 0.082 0.000 2.605 3 Q HA 0.611 4.951 4.340 0.000 0.000 0.296 3 Q C -2.567 173.444 176.000 0.017 0.000 1.056 3 Q CA -1.727 54.096 55.803 0.033 0.000 0.778 3 Q CB 1.496 30.249 28.738 0.026 0.000 1.497 3 Q HN 0.142 nan 8.270 nan 0.000 0.443 4 P HA -0.307 nan 4.420 nan 0.000 0.218 4 P C 0.952 178.265 177.300 0.020 0.000 1.132 4 P CA 1.813 64.911 63.100 -0.004 0.000 0.968 4 P CB 0.109 31.801 31.700 -0.013 0.000 0.783 5 Q N -1.504 118.320 119.800 0.040 0.000 2.444 5 Q HA 0.054 4.394 4.340 0.000 0.000 0.206 5 Q C -0.060 176.021 176.000 0.135 0.000 0.948 5 Q CA 0.347 56.197 55.803 0.078 0.000 0.946 5 Q CB -1.065 27.715 28.738 0.070 0.000 1.027 5 Q HN 0.206 nan 8.270 nan 0.000 0.513 6 T N 1.308 115.924 114.554 0.103 0.000 2.871 6 T HA -0.048 4.302 4.350 0.000 0.000 0.296 6 T C -0.475 174.330 174.700 0.175 0.000 0.998 6 T CA 0.224 62.402 62.100 0.130 0.000 1.162 6 T CB 0.049 68.967 68.868 0.084 0.000 0.947 6 T HN 0.054 nan 8.240 nan 0.000 0.536 7 Y N 3.083 123.383 120.300 -0.001 0.000 2.319 7 Y HA 0.375 4.925 4.550 -0.000 0.000 0.328 7 Y C 0.124 176.016 175.900 -0.013 0.000 1.133 7 Y CA -1.001 57.094 58.100 -0.007 0.000 1.265 7 Y CB 0.624 39.082 38.460 -0.005 0.000 1.218 7 Y HN 0.304 nan 8.280 nan 0.000 0.508 8 L N 3.193 124.421 121.223 0.008 0.000 2.381 8 L HA 0.388 4.728 4.340 0.000 0.000 0.268 8 L C -0.084 176.768 176.870 -0.030 0.000 0.997 8 L CA -1.255 53.576 54.840 -0.014 0.000 0.818 8 L CB 1.626 43.651 42.059 -0.057 0.000 1.310 8 L HN 0.561 nan 8.230 nan 0.000 0.416 9 E N 0.616 120.800 120.200 -0.027 0.000 2.374 9 E HA 0.407 4.757 4.350 0.000 0.000 0.260 9 E C -0.943 175.603 176.600 -0.090 0.000 1.101 9 E CA -0.209 56.167 56.400 -0.039 0.000 0.907 9 E CB 1.363 31.045 29.700 -0.030 0.000 1.014 9 E HN 0.288 nan 8.360 nan 0.000 0.427 10 V N 3.378 123.233 119.914 -0.098 0.000 2.370 10 V HA 0.386 4.506 4.120 0.000 0.000 0.283 10 V C 0.718 176.658 176.094 -0.258 0.000 1.023 10 V CA 0.160 62.369 62.300 -0.152 0.000 0.857 10 V CB 1.095 32.849 31.823 -0.115 0.000 0.985 10 V HN 0.874 nan 8.190 nan 0.000 0.443 11 A N 3.762 126.381 122.820 -0.335 0.000 1.984 11 A HA 0.092 4.412 4.320 0.000 0.000 0.214 11 A C 0.906 177.978 177.584 -0.853 0.000 1.173 11 A CA 0.748 52.463 52.037 -0.535 0.000 0.673 11 A CB -0.213 18.561 19.000 -0.376 0.000 0.830 11 A HN 0.892 nan 8.150 nan 0.000 0.453 12 D N -0.559 119.536 120.400 -0.508 0.000 2.478 12 D HA 0.216 4.856 4.640 0.000 0.000 0.269 12 D C 0.095 176.257 176.300 -0.229 0.000 1.232 12 D CA -0.215 53.561 54.000 -0.373 0.000 1.059 12 D CB 0.029 40.719 40.800 -0.182 0.000 1.104 12 D HN 0.171 nan 8.370 nan 0.000 0.566 13 N N -1.965 116.732 118.700 -0.005 0.000 2.327 13 N HA 0.026 4.766 4.740 0.000 0.000 0.231 13 N C 0.210 175.747 175.510 0.046 0.000 1.130 13 N CA -0.363 52.759 53.050 0.119 0.000 0.845 13 N CB -0.192 38.407 38.487 0.188 0.000 1.073 13 N HN 0.319 nan 8.380 nan 0.000 0.496 14 T N -0.788 113.763 114.554 -0.005 0.000 3.139 14 T HA 0.095 4.445 4.350 0.000 0.000 0.267 14 T C 1.519 176.219 174.700 -0.001 0.000 1.164 14 T CA 1.122 63.215 62.100 -0.012 0.000 1.075 14 T CB -0.461 68.385 68.868 -0.037 0.000 0.904 14 T HN 0.641 nan 8.240 nan 0.000 0.540 15 G N 0.975 109.784 108.800 0.016 0.000 2.299 15 G HA2 -0.164 3.796 3.960 0.000 0.000 0.237 15 G HA3 -0.164 3.796 3.960 0.000 0.000 0.237 15 G C 0.379 175.284 174.900 0.008 0.000 1.027 15 G CA -0.092 45.019 45.100 0.018 0.000 0.619 15 G HN 0.940 nan 8.290 nan 0.000 0.513 16 A N -0.010 122.803 122.820 -0.011 0.000 2.386 16 A HA 0.745 5.065 4.320 0.000 0.000 0.248 16 A C 1.370 178.944 177.584 -0.017 0.000 1.082 16 A CA 0.922 52.945 52.037 -0.023 0.000 0.789 16 A CB 0.442 19.414 19.000 -0.047 0.000 1.025 16 A HN 0.287 nan 8.150 nan 0.000 0.490 17 R N 0.028 120.519 120.500 -0.015 0.000 2.243 17 R HA 0.233 4.573 4.340 0.000 0.000 0.193 17 R C -0.255 176.036 176.300 -0.015 0.000 0.933 17 R CA 0.930 57.030 56.100 0.000 0.000 1.105 17 R CB 0.113 30.428 30.300 0.024 0.000 1.169 17 R HN 0.767 nan 8.270 nan 0.000 0.599 18 K N 1.243 121.624 120.400 -0.032 0.000 2.498 18 K HA 0.424 4.744 4.320 0.000 0.000 0.254 18 K C -0.912 175.585 176.600 -0.172 0.000 0.933 18 K CA -0.646 55.602 56.287 -0.066 0.000 0.806 18 K CB 2.733 35.245 32.500 0.022 0.000 1.301 18 K HN -0.058 nan 8.250 nan 0.000 0.432 19 I N 0.374 120.798 120.570 -0.243 0.000 2.548 19 I HA 0.359 4.529 4.170 0.000 0.000 0.287 19 I C -0.799 175.076 176.117 -0.404 0.000 1.103 19 I CA -0.901 60.219 61.300 -0.299 0.000 1.049 19 I CB 1.574 39.469 38.000 -0.175 0.000 1.232 19 I HN 0.770 nan 8.210 nan 0.000 0.429 20 M N 6.485 125.746 119.600 -0.564 0.000 2.228 20 M HA 0.248 4.728 4.480 0.000 0.000 0.351 20 M C 0.255 176.452 176.300 -0.173 0.000 1.233 20 M CA 0.112 55.166 55.300 -0.410 0.000 1.129 20 M CB 0.875 33.267 32.600 -0.346 0.000 1.604 20 M HN 0.974 nan 8.290 nan 0.000 0.457 21 C N 5.808 125.056 119.300 -0.087 0.000 2.741 21 C HA 0.096 4.556 4.460 0.000 0.000 0.403 21 C C 1.426 176.391 174.990 -0.041 0.000 1.282 21 C CA -0.410 58.577 59.018 -0.052 0.000 2.053 21 C CB -0.231 27.497 27.740 -0.020 0.000 2.731 21 C HN 0.957 nan 8.230 nan 0.000 0.680 22 I N 1.466 122.015 120.570 -0.036 0.000 4.197 22 I HA 0.314 4.484 4.170 0.000 0.000 0.307 22 I C 0.570 176.674 176.117 -0.022 0.000 1.236 22 I CA 0.636 61.919 61.300 -0.027 0.000 1.321 22 I CB -0.517 37.465 38.000 -0.030 0.000 1.309 22 I HN 0.733 nan 8.210 nan 0.000 0.450 23 R N -0.024 120.462 120.500 -0.023 0.000 2.644 23 R HA 0.343 4.683 4.340 0.000 0.000 0.257 23 R C -1.863 174.426 176.300 -0.019 0.000 1.082 23 R CA -0.344 55.743 56.100 -0.022 0.000 0.927 23 R CB 1.279 31.567 30.300 -0.019 0.000 1.258 23 R HN -0.195 nan 8.270 nan 0.000 0.459 24 V N 5.919 125.822 119.914 -0.018 0.000 2.432 24 V HA 0.431 4.551 4.120 0.000 0.000 0.271 24 V C -0.304 175.788 176.094 -0.004 0.000 1.046 24 V CA -0.560 61.735 62.300 -0.009 0.000 0.945 24 V CB 0.803 32.623 31.823 -0.005 0.000 0.992 24 V HN 0.762 nan 8.190 nan 0.000 0.471 25 L N 8.233 129.458 121.223 0.003 0.000 2.325 25 L HA 0.445 4.785 4.340 0.000 0.000 0.284 25 L C 0.234 177.115 176.870 0.018 0.000 1.089 25 L CA 0.416 55.261 54.840 0.009 0.000 0.836 25 L CB 0.169 42.236 42.059 0.013 0.000 1.184 25 L HN 0.968 nan 8.230 nan 0.000 0.444 26 K N 1.939 122.347 120.400 0.015 0.000 1.617 26 K HA 0.291 4.611 4.320 0.000 0.000 0.274 26 K C 0.162 176.770 176.600 0.013 0.000 0.689 26 K CA -0.175 56.124 56.287 0.020 0.000 0.367 26 K CB 0.016 32.531 32.500 0.025 0.000 2.461 26 K HN 0.546 nan 8.250 nan 0.000 0.857 27 G N 0.621 109.428 108.800 0.013 0.000 2.750 27 G HA2 0.015 3.975 3.960 0.000 0.000 0.250 27 G HA3 0.015 3.975 3.960 0.000 0.000 0.250 27 G C 0.850 175.751 174.900 0.002 0.000 1.230 27 G CA 0.528 45.633 45.100 0.008 0.000 0.883 27 G HN 0.581 nan 8.290 nan 0.000 0.573 28 S N -0.608 115.092 115.700 0.000 0.000 2.440 28 S HA -0.161 4.309 4.470 0.000 0.000 0.238 28 S C 1.047 175.642 174.600 -0.009 0.000 1.010 28 S CA 1.378 59.576 58.200 -0.004 0.000 0.972 28 S CB -0.236 62.962 63.200 -0.003 0.000 0.774 28 S HN 0.879 nan 8.310 nan 0.000 0.501 29 N N 0.524 119.217 118.700 -0.011 0.000 2.604 29 N HA 0.481 5.221 4.740 0.000 0.000 0.284 29 N C -0.526 174.965 175.510 -0.030 0.000 1.716 29 N CA -0.001 53.036 53.050 -0.022 0.000 0.859 29 N CB -0.083 38.392 38.487 -0.020 0.000 1.403 29 N HN 0.380 nan 8.380 nan 0.000 0.501 30 A N 0.590 123.394 122.820 -0.026 0.000 2.483 30 A HA 0.264 4.584 4.320 0.000 0.000 0.238 30 A C 0.986 178.517 177.584 -0.088 0.000 1.070 30 A CA 0.059 52.079 52.037 -0.028 0.000 0.770 30 A CB 0.621 19.618 19.000 -0.005 0.000 1.008 30 A HN 0.437 nan 8.150 nan 0.000 0.497 31 K N 0.005 120.323 120.400 -0.136 0.000 2.240 31 K HA 0.185 4.505 4.320 0.000 0.000 0.202 31 K C -0.485 175.764 176.600 -0.586 0.000 1.053 31 K CA 0.838 56.875 56.287 -0.417 0.000 0.973 31 K CB 0.114 32.281 32.500 -0.555 0.000 0.924 31 K HN 0.769 nan 8.250 nan 0.000 0.477 32 Y N -0.857 119.449 120.300 0.010 0.000 2.773 32 Y HA 0.654 5.204 4.550 -0.000 0.000 0.323 32 Y C -0.931 174.975 175.900 0.010 0.000 1.183 32 Y CA -1.563 56.543 58.100 0.011 0.000 1.144 32 Y CB 1.762 40.230 38.460 0.012 0.000 1.340 32 Y HN -0.171 nan 8.280 nan 0.000 0.531 33 A N 0.677 123.618 122.820 0.201 0.000 2.509 33 A HA 0.520 4.840 4.320 0.000 0.000 0.282 33 A C -0.722 176.912 177.584 0.083 0.000 1.054 33 A CA -0.455 51.646 52.037 0.106 0.000 0.820 33 A CB 0.951 19.987 19.000 0.061 0.000 1.333 33 A HN 0.613 nan 8.150 nan 0.000 0.409 34 T N 0.666 115.262 114.554 0.069 0.000 2.852 34 T HA 0.526 4.876 4.350 0.000 0.000 0.281 34 T C 0.558 175.283 174.700 0.043 0.000 0.993 34 T CA -0.158 61.974 62.100 0.053 0.000 0.933 34 T CB 0.531 69.426 68.868 0.045 0.000 1.187 34 T HN 0.904 nan 8.240 nan 0.000 0.559 35 V N 1.584 121.528 119.914 0.051 0.000 2.843 35 V HA 0.330 4.450 4.120 0.000 0.000 0.305 35 V C 1.885 177.999 176.094 0.034 0.000 1.120 35 V CA 1.438 63.761 62.300 0.038 0.000 1.254 35 V CB 0.128 32.001 31.823 0.084 0.000 0.901 35 V HN 1.282 nan 8.190 nan 0.000 0.503 36 G N 3.046 111.845 108.800 -0.002 0.000 2.217 36 G HA2 -0.188 3.772 3.960 0.000 0.000 0.246 36 G HA3 -0.188 3.772 3.960 0.000 0.000 0.246 36 G C -0.086 174.846 174.900 0.054 0.000 0.990 36 G CA 0.130 45.253 45.100 0.038 0.000 0.627 36 G HN 0.695 nan 8.290 nan 0.000 0.522 37 D N 0.594 121.006 120.400 0.020 0.000 2.264 37 D HA 0.530 5.170 4.640 0.000 0.000 0.249 37 D C 0.943 177.234 176.300 -0.015 0.000 1.070 37 D CA 0.337 54.358 54.000 0.033 0.000 0.912 37 D CB 1.977 42.800 40.800 0.038 0.000 1.193 37 D HN 0.801 nan 8.370 nan 0.000 0.427 38 V N -0.501 119.423 119.914 0.016 0.000 2.716 38 V HA 0.769 4.889 4.120 0.000 0.000 0.304 38 V C 0.196 176.285 176.094 -0.008 0.000 1.053 38 V CA -0.708 61.585 62.300 -0.011 0.000 0.984 38 V CB 1.156 33.004 31.823 0.041 0.000 1.021 38 V HN 0.543 nan 8.190 nan 0.000 0.467 39 I N 0.517 121.071 120.570 -0.026 0.000 2.913 39 I HA 0.752 4.922 4.170 0.000 0.000 0.302 39 I C -0.770 175.329 176.117 -0.029 0.000 1.246 39 I CA -1.123 60.163 61.300 -0.023 0.000 1.010 39 I CB 2.162 40.145 38.000 -0.028 0.000 1.259 39 I HN 0.448 nan 8.210 nan 0.000 0.434 40 V N 3.657 123.557 119.914 -0.025 0.000 2.649 40 V HA 0.794 4.914 4.120 0.000 0.000 0.292 40 V C 0.529 176.600 176.094 -0.040 0.000 1.055 40 V CA 0.365 62.648 62.300 -0.029 0.000 1.023 40 V CB 0.965 32.775 31.823 -0.022 0.000 0.992 40 V HN 1.001 nan 8.190 nan 0.000 0.480 41 A N 3.387 126.178 122.820 -0.049 0.000 2.577 41 A HA 0.653 4.973 4.320 0.000 0.000 0.297 41 A C -0.511 177.029 177.584 -0.075 0.000 1.060 41 A CA -0.400 51.596 52.037 -0.067 0.000 0.697 41 A CB 1.800 20.751 19.000 -0.082 0.000 1.281 41 A HN 0.767 nan 8.150 nan 0.000 0.402 42 S N 1.079 116.727 115.700 -0.087 0.000 2.537 42 S HA 0.504 4.974 4.470 0.000 0.000 0.275 42 S C -0.049 174.478 174.600 -0.122 0.000 1.272 42 S CA -0.361 57.787 58.200 -0.087 0.000 1.050 42 S CB 0.507 63.663 63.200 -0.073 0.000 0.961 42 S HN 1.140 nan 8.310 nan 0.000 0.496 43 V N 7.071 126.927 119.914 -0.096 0.000 2.439 43 V HA 0.203 4.323 4.120 0.000 0.000 0.271 43 V C 1.058 177.091 176.094 -0.101 0.000 1.040 43 V CA -0.028 62.211 62.300 -0.102 0.000 1.002 43 V CB 0.847 32.629 31.823 -0.067 0.000 1.000 43 V HN 0.857 nan 8.190 nan 0.000 0.477 44 K N 3.582 123.895 120.400 -0.145 0.000 2.361 44 K HA 0.187 4.507 4.320 0.000 0.000 0.194 44 K C 0.527 177.113 176.600 -0.025 0.000 1.032 44 K CA 0.332 56.559 56.287 -0.100 0.000 1.048 44 K CB 0.586 32.965 32.500 -0.202 0.000 0.842 44 K HN 0.972 nan 8.250 nan 0.000 0.526 45 E N -1.216 118.965 120.200 -0.031 0.000 2.396 45 E HA 0.604 4.954 4.350 0.000 0.000 0.280 45 E C -1.794 174.801 176.600 -0.007 0.000 1.065 45 E CA -0.988 55.413 56.400 0.001 0.000 0.831 45 E CB 1.528 31.248 29.700 0.033 0.000 1.272 45 E HN -0.087 nan 8.360 nan 0.000 0.443 46 A N 1.670 124.492 122.820 0.002 0.000 2.608 46 A HA 0.575 4.895 4.320 0.000 0.000 0.292 46 A C -1.430 176.160 177.584 0.010 0.000 1.066 46 A CA -0.785 51.254 52.037 0.003 0.000 0.676 46 A CB 0.916 19.912 19.000 -0.007 0.000 1.277 46 A HN 0.566 nan 8.150 nan 0.000 0.413 47 I N 1.493 122.072 120.570 0.015 0.000 2.892 47 I HA 0.309 4.479 4.170 0.000 0.000 0.287 47 I C -1.876 174.248 176.117 0.012 0.000 1.205 47 I CA -1.176 60.135 61.300 0.017 0.000 1.409 47 I CB 0.236 38.251 38.000 0.024 0.000 1.367 47 I HN 0.430 nan 8.210 nan 0.000 0.597 48 P HA 0.031 nan 4.420 nan 0.000 0.265 48 P C -0.659 176.645 177.300 0.007 0.000 1.187 48 P CA 0.027 63.131 63.100 0.008 0.000 0.766 48 P CB 0.140 31.844 31.700 0.007 0.000 0.820 49 R N 0.142 120.645 120.500 0.005 0.000 3.484 49 R HA -0.202 4.138 4.340 0.000 0.000 0.260 49 R C 0.443 176.746 176.300 0.005 0.000 1.053 49 R CA 0.704 56.806 56.100 0.004 0.000 0.703 49 R CB -2.639 27.663 30.300 0.004 0.000 1.089 49 R HN 0.540 nan 8.270 nan 0.000 0.459 50 G N -0.511 108.292 108.800 0.005 0.000 2.631 50 G HA2 0.387 4.347 3.960 0.000 0.000 0.271 50 G HA3 0.387 4.347 3.960 0.000 0.000 0.271 50 G C 1.199 176.101 174.900 0.003 0.000 1.302 50 G CA -0.100 45.004 45.100 0.007 0.000 1.002 50 G HN 0.404 nan 8.290 nan 0.000 0.519 51 A N -1.521 121.300 122.820 0.003 0.000 2.014 51 A HA 0.355 4.675 4.320 0.000 0.000 0.218 51 A C 0.795 178.376 177.584 -0.005 0.000 1.163 51 A CA 1.096 53.133 52.037 -0.000 0.000 0.652 51 A CB -0.089 18.912 19.000 0.001 0.000 0.808 51 A HN 0.573 nan 8.150 nan 0.000 0.449 52 V N 0.093 120.002 119.914 -0.008 0.000 2.709 52 V HA 0.450 4.570 4.120 0.000 0.000 0.308 52 V C -0.781 175.305 176.094 -0.013 0.000 1.062 52 V CA -0.936 61.356 62.300 -0.013 0.000 0.901 52 V CB 2.015 33.826 31.823 -0.020 0.000 1.003 52 V HN 0.328 nan 8.190 nan 0.000 0.425 53 K N 1.393 121.785 120.400 -0.014 0.000 2.245 53 K HA 0.579 4.899 4.320 0.000 0.000 0.234 53 K C -0.112 176.477 176.600 -0.017 0.000 1.021 53 K CA -0.841 55.438 56.287 -0.012 0.000 0.898 53 K CB 0.781 33.276 32.500 -0.008 0.000 1.163 53 K HN 0.674 nan 8.250 nan 0.000 0.459 54 E N 0.003 120.195 120.200 -0.014 0.000 2.437 54 E HA 0.125 4.475 4.350 0.000 0.000 0.263 54 E C 0.713 177.302 176.600 -0.019 0.000 1.030 54 E CA 1.018 57.407 56.400 -0.018 0.000 0.934 54 E CB 0.153 29.848 29.700 -0.009 0.000 0.943 54 E HN 0.742 nan 8.360 nan 0.000 0.444 55 G N 2.791 111.576 108.800 -0.025 0.000 2.284 55 G HA2 -0.280 3.680 3.960 0.000 0.000 0.261 55 G HA3 -0.280 3.680 3.960 0.000 0.000 0.261 55 G C -0.191 174.694 174.900 -0.025 0.000 0.997 55 G CA 0.271 45.357 45.100 -0.023 0.000 0.621 55 G HN 0.612 nan 8.290 nan 0.000 0.534 56 D N 1.624 122.008 120.400 -0.026 0.000 2.356 56 D HA 0.380 5.020 4.640 0.000 0.000 0.272 56 D C 0.963 177.243 176.300 -0.033 0.000 1.337 56 D CA 0.091 54.076 54.000 -0.026 0.000 0.970 56 D CB 0.922 41.707 40.800 -0.024 0.000 1.092 56 D HN 0.303 nan 8.370 nan 0.000 0.516 57 V N 3.080 122.976 119.914 -0.029 0.000 2.599 57 V HA 0.185 4.305 4.120 0.000 0.000 0.300 57 V C 0.788 176.863 176.094 -0.032 0.000 1.034 57 V CA -0.071 62.209 62.300 -0.033 0.000 1.115 57 V CB 0.769 32.577 31.823 -0.026 0.000 0.934 57 V HN 0.379 nan 8.190 nan 0.000 0.485 58 V N 2.288 122.179 119.914 -0.039 0.000 3.114 58 V HA 0.667 4.787 4.120 0.000 0.000 0.308 58 V C -0.746 175.325 176.094 -0.038 0.000 1.168 58 V CA -1.341 60.937 62.300 -0.037 0.000 1.015 58 V CB 2.210 34.006 31.823 -0.044 0.000 1.050 58 V HN 0.740 nan 8.190 nan 0.000 0.433 59 K N 1.920 122.301 120.400 -0.031 0.000 2.156 59 K HA 0.888 5.208 4.320 0.000 0.000 0.271 59 K C -0.230 176.342 176.600 -0.047 0.000 0.995 59 K CA -0.006 56.262 56.287 -0.030 0.000 0.890 59 K CB 1.867 34.360 32.500 -0.012 0.000 1.073 59 K HN 1.219 nan 8.250 nan 0.000 0.454 60 A N 1.623 124.405 122.820 -0.063 0.000 2.583 60 A HA 0.685 5.005 4.320 0.000 0.000 0.289 60 A C -1.667 175.840 177.584 -0.129 0.000 1.151 60 A CA -0.736 51.242 52.037 -0.098 0.000 0.695 60 A CB 1.956 20.894 19.000 -0.103 0.000 1.290 60 A HN 0.438 nan 8.150 nan 0.000 0.419 61 V N 0.876 120.669 119.914 -0.201 0.000 2.638 61 V HA 0.577 4.697 4.120 0.000 0.000 0.306 61 V C -0.471 175.481 176.094 -0.237 0.000 1.052 61 V CA -0.551 61.588 62.300 -0.268 0.000 0.885 61 V CB 1.602 33.088 31.823 -0.562 0.000 0.999 61 V HN 0.968 nan 8.190 nan 0.000 0.424 62 V N 6.775 126.588 119.914 -0.167 0.000 2.872 62 V HA 0.134 4.254 4.120 0.000 0.000 0.307 62 V C 1.217 177.214 176.094 -0.161 0.000 1.072 62 V CA 1.132 63.353 62.300 -0.132 0.000 1.148 62 V CB 1.163 32.946 31.823 -0.066 0.000 0.954 62 V HN 1.133 nan 8.190 nan 0.000 0.490 63 V N 0.814 120.624 119.914 -0.173 0.000 3.332 63 V HA 0.482 4.602 4.120 0.000 0.000 0.263 63 V C 0.495 176.411 176.094 -0.296 0.000 1.562 63 V CA -0.089 62.089 62.300 -0.203 0.000 1.040 63 V CB 0.141 31.822 31.823 -0.237 0.000 0.857 63 V HN 0.779 nan 8.190 nan 0.000 0.428 64 R N 0.980 121.281 120.500 -0.333 0.000 2.668 64 R HA 0.728 5.068 4.340 0.000 0.000 0.272 64 R C -1.132 175.124 176.300 -0.073 0.000 1.019 64 R CA 0.359 56.132 56.100 -0.545 0.000 0.894 64 R CB 2.324 31.982 30.300 -1.069 0.000 1.228 64 R HN 0.526 nan 8.270 nan 0.000 0.460 65 T N -1.728 112.984 114.554 0.265 0.000 2.900 65 T HA 0.278 4.628 4.350 0.000 0.000 0.303 65 T C 0.342 175.173 174.700 0.218 0.000 1.142 65 T CA -0.984 61.230 62.100 0.190 0.000 1.007 65 T CB 2.450 71.404 68.868 0.143 0.000 1.156 65 T HN 0.439 nan 8.240 nan 0.000 0.490 66 K N 0.772 121.243 120.400 0.119 0.000 2.116 66 K HA 0.175 4.495 4.320 0.000 0.000 0.203 66 K C 0.755 177.386 176.600 0.052 0.000 1.052 66 K CA 0.935 57.275 56.287 0.087 0.000 0.952 66 K CB -0.223 32.313 32.500 0.059 0.000 0.729 66 K HN 0.544 nan 8.250 nan 0.000 0.446 67 K N 2.764 123.187 120.400 0.040 0.000 2.349 67 K HA -0.006 4.314 4.320 0.000 0.000 0.288 67 K C -0.742 175.861 176.600 0.005 0.000 1.058 67 K CA -0.245 56.046 56.287 0.007 0.000 0.953 67 K CB 0.386 32.877 32.500 -0.015 0.000 0.997 67 K HN 0.175 nan 8.250 nan 0.000 0.477 68 E N 3.120 123.307 120.200 -0.022 0.000 2.413 68 E HA 0.022 4.372 4.350 0.000 0.000 0.263 68 E C -0.738 175.843 176.600 -0.033 0.000 1.015 68 E CA -0.272 56.100 56.400 -0.046 0.000 0.916 68 E CB 0.531 30.194 29.700 -0.062 0.000 0.947 68 E HN 0.198 nan 8.360 nan 0.000 0.440 69 V N 3.353 123.246 119.914 -0.035 0.000 2.394 69 V HA 0.180 4.300 4.120 0.000 0.000 0.282 69 V C 0.578 176.658 176.094 -0.024 0.000 1.031 69 V CA -0.812 61.480 62.300 -0.014 0.000 0.881 69 V CB 0.937 32.769 31.823 0.016 0.000 0.982 69 V HN 0.530 nan 8.190 nan 0.000 0.451 70 K N 4.843 125.233 120.400 -0.017 0.000 2.350 70 K HA 0.416 4.736 4.320 0.000 0.000 0.279 70 K C -0.251 176.343 176.600 -0.010 0.000 1.027 70 K CA -0.574 55.703 56.287 -0.017 0.000 0.969 70 K CB 0.673 33.164 32.500 -0.015 0.000 0.954 70 K HN 0.454 nan 8.250 nan 0.000 0.474 71 R N 2.682 123.175 120.500 -0.012 0.000 2.540 71 R HA 0.180 4.520 4.340 0.000 0.000 0.287 71 R C -1.714 174.583 176.300 -0.004 0.000 0.980 71 R CA -2.356 53.740 56.100 -0.006 0.000 0.966 71 R CB 0.469 30.763 30.300 -0.009 0.000 1.106 71 R HN 0.459 nan 8.270 nan 0.000 0.480 72 P HA -0.131 nan 4.420 nan 0.000 0.218 72 P C 0.038 177.337 177.300 -0.002 0.000 1.149 72 P CA 1.117 64.218 63.100 0.000 0.000 0.817 72 P CB 0.109 31.811 31.700 0.003 0.000 0.785 73 D N -1.117 119.281 120.400 -0.002 0.000 2.395 73 D HA 0.183 4.823 4.640 0.000 0.000 0.250 73 D C 1.451 177.747 176.300 -0.007 0.000 1.203 73 D CA 0.319 54.317 54.000 -0.004 0.000 0.872 73 D CB -1.015 39.783 40.800 -0.003 0.000 0.941 73 D HN 0.271 nan 8.370 nan 0.000 0.504 74 G N -0.481 108.315 108.800 -0.008 0.000 2.377 74 G HA2 -0.374 3.586 3.960 0.000 0.000 0.250 74 G HA3 -0.374 3.586 3.960 0.000 0.000 0.250 74 G C 0.660 175.551 174.900 -0.015 0.000 1.039 74 G CA 0.502 45.595 45.100 -0.011 0.000 0.625 74 G HN 0.715 nan 8.290 nan 0.000 0.526 75 S N 0.347 116.038 115.700 -0.016 0.000 2.592 75 S HA 0.636 5.106 4.470 0.000 0.000 0.256 75 S C 0.492 175.075 174.600 -0.029 0.000 1.369 75 S CA 1.226 59.413 58.200 -0.022 0.000 0.984 75 S CB 0.839 64.026 63.200 -0.021 0.000 0.919 75 S HN 2.117 nan 8.310 nan 0.000 0.576 76 A N 1.605 124.400 122.820 -0.042 0.000 2.599 76 A HA 0.807 5.127 4.320 0.000 0.000 0.290 76 A C -1.212 176.319 177.584 -0.088 0.000 1.101 76 A CA -0.611 51.392 52.037 -0.056 0.000 0.674 76 A CB 1.347 20.317 19.000 -0.051 0.000 1.277 76 A HN 0.904 nan 8.150 nan 0.000 0.419 77 I N -0.067 120.429 120.570 -0.124 0.000 2.785 77 I HA 0.607 4.777 4.170 0.000 0.000 0.293 77 I C -1.509 174.429 176.117 -0.298 0.000 1.446 77 I CA -0.247 60.920 61.300 -0.222 0.000 1.028 77 I CB 2.089 39.937 38.000 -0.253 0.000 1.349 77 I HN 1.003 nan 8.210 nan 0.000 0.438 78 R N 5.711 125.971 120.500 -0.401 0.000 2.584 78 R HA 0.594 4.934 4.340 0.000 0.000 0.276 78 R C -1.932 174.119 176.300 -0.415 0.000 1.046 78 R CA -0.364 55.536 56.100 -0.333 0.000 0.906 78 R CB 1.760 31.976 30.300 -0.139 0.000 1.215 78 R HN 0.416 nan 8.270 nan 0.000 0.449 79 F N 0.956 120.904 119.950 -0.002 0.000 2.377 79 F HA 0.321 4.848 4.527 0.000 0.000 0.335 79 F C 1.237 177.038 175.800 0.002 0.000 1.099 79 F CA -0.510 57.490 58.000 0.000 0.000 1.072 79 F CB 0.819 39.818 39.000 -0.002 0.000 1.417 79 F HN 0.536 nan 8.300 nan 0.000 0.495 80 D N -0.860 119.681 120.400 0.236 0.000 2.346 80 D HA 0.079 4.719 4.640 0.000 0.000 0.206 80 D C -0.551 175.809 176.300 0.099 0.000 1.001 80 D CA 0.893 54.967 54.000 0.123 0.000 0.871 80 D CB -0.113 40.743 40.800 0.094 0.000 0.943 80 D HN 0.523 nan 8.370 nan 0.000 0.518 81 D N -1.426 119.039 120.400 0.109 0.000 2.622 81 D HA 0.187 4.827 4.640 0.000 0.000 0.255 81 D C -1.136 175.185 176.300 0.034 0.000 1.246 81 D CA -0.832 53.204 54.000 0.060 0.000 0.795 81 D CB 0.112 40.932 40.800 0.034 0.000 1.369 81 D HN -0.348 nan 8.370 nan 0.000 0.425 82 N N -0.472 118.241 118.700 0.021 0.000 2.419 82 N HA 0.683 5.423 4.740 0.000 0.000 0.264 82 N C -0.857 174.624 175.510 -0.049 0.000 1.031 82 N CA -0.405 52.642 53.050 -0.006 0.000 0.951 82 N CB 1.700 40.201 38.487 0.023 0.000 1.101 82 N HN 0.685 nan 8.380 nan 0.000 0.488 83 A N 0.865 123.618 122.820 -0.111 0.000 2.527 83 A HA 0.979 5.299 4.320 0.000 0.000 0.293 83 A C -1.177 176.310 177.584 -0.163 0.000 1.117 83 A CA -0.580 51.374 52.037 -0.139 0.000 0.723 83 A CB 1.490 20.385 19.000 -0.176 0.000 1.313 83 A HN 0.706 nan 8.150 nan 0.000 0.411 84 A N -0.634 122.087 122.820 -0.165 0.000 2.588 84 A HA 0.763 5.083 4.320 0.000 0.000 0.290 84 A C -1.695 175.778 177.584 -0.185 0.000 1.136 84 A CA -0.415 51.517 52.037 -0.175 0.000 0.681 84 A CB 0.922 19.835 19.000 -0.145 0.000 1.282 84 A HN 1.568 nan 8.150 nan 0.000 0.421 85 V N 1.109 120.907 119.914 -0.192 0.000 2.531 85 V HA 0.382 4.502 4.120 0.000 0.000 0.301 85 V C -0.707 175.297 176.094 -0.149 0.000 1.034 85 V CA -0.326 61.868 62.300 -0.177 0.000 0.865 85 V CB 1.310 33.022 31.823 -0.185 0.000 0.995 85 V HN 0.665 nan 8.190 nan 0.000 0.424 86 I N 6.228 126.729 120.570 -0.115 0.000 2.648 86 I HA 0.227 4.397 4.170 0.000 0.000 0.284 86 I C 0.211 176.288 176.117 -0.067 0.000 1.153 86 I CA 0.847 62.095 61.300 -0.086 0.000 1.426 86 I CB 0.120 38.078 38.000 -0.068 0.000 1.381 86 I HN 0.445 nan 8.210 nan 0.000 0.571 87 I N 2.775 123.315 120.570 -0.049 0.000 2.892 87 I HA 0.551 4.721 4.170 0.000 0.000 0.306 87 I C -0.120 175.998 176.117 0.002 0.000 1.078 87 I CA -1.208 60.082 61.300 -0.016 0.000 1.032 87 I CB 1.512 39.513 38.000 0.002 0.000 1.229 87 I HN 0.409 nan 8.210 nan 0.000 0.435 88 N N 2.005 120.716 118.700 0.019 0.000 2.424 88 N HA 0.153 4.893 4.740 0.000 0.000 0.257 88 N C 0.370 175.898 175.510 0.029 0.000 1.250 88 N CA -0.044 53.017 53.050 0.019 0.000 0.946 88 N CB 0.801 39.300 38.487 0.020 0.000 1.175 88 N HN 0.613 nan 8.380 nan 0.000 0.477 89 N N 0.403 119.115 118.700 0.020 0.000 2.520 89 N HA -0.118 4.622 4.740 0.000 0.000 0.185 89 N C 0.685 176.210 175.510 0.026 0.000 1.068 89 N CA 0.470 53.534 53.050 0.023 0.000 0.911 89 N CB 0.067 38.562 38.487 0.013 0.000 0.961 89 N HN 0.525 nan 8.380 nan 0.000 0.446 90 Q N 0.525 120.341 119.800 0.025 0.000 2.444 90 Q HA 0.146 4.486 4.340 0.000 0.000 0.206 90 Q C -0.146 175.878 176.000 0.040 0.000 0.948 90 Q CA 0.215 56.031 55.803 0.023 0.000 0.946 90 Q CB 0.102 28.850 28.738 0.017 0.000 1.027 90 Q HN 0.129 nan 8.270 nan 0.000 0.513 91 L N 1.106 122.371 121.223 0.070 0.000 3.730 91 L HA -0.247 4.093 4.340 0.000 0.000 0.410 91 L C -1.023 175.946 176.870 0.165 0.000 1.234 91 L CA 1.220 56.147 54.840 0.145 0.000 0.911 91 L CB -2.177 39.965 42.059 0.138 0.000 1.942 91 L HN 0.427 nan 8.230 nan 0.000 0.860 92 E N 0.737 120.996 120.200 0.097 0.000 2.266 92 E HA 0.470 4.820 4.350 0.000 0.000 0.268 92 E C -2.172 174.456 176.600 0.047 0.000 0.879 92 E CA -1.933 54.517 56.400 0.082 0.000 0.762 92 E CB 2.019 31.750 29.700 0.052 0.000 1.199 92 E HN -0.031 nan 8.360 nan 0.000 0.422 93 P HA 0.012 nan 4.420 nan 0.000 0.267 93 P C 0.089 177.388 177.300 -0.002 0.000 1.205 93 P CA 0.202 63.301 63.100 -0.002 0.000 0.765 93 P CB 0.695 32.388 31.700 -0.011 0.000 0.828 94 R N 1.769 122.262 120.500 -0.012 0.000 2.293 94 R HA 0.023 4.363 4.340 0.000 0.000 0.219 94 R C 1.365 177.661 176.300 -0.006 0.000 1.091 94 R CA 0.903 56.998 56.100 -0.008 0.000 1.004 94 R CB -0.083 30.209 30.300 -0.014 0.000 0.865 94 R HN 0.587 nan 8.270 nan 0.000 0.469 95 G N -1.057 107.737 108.800 -0.011 0.000 2.644 95 G HA2 0.312 4.272 3.960 0.000 0.000 0.307 95 G HA3 0.312 4.272 3.960 0.000 0.000 0.307 95 G C 0.319 175.222 174.900 0.005 0.000 1.250 95 G CA -0.352 44.747 45.100 -0.003 0.000 0.996 95 G HN 0.088 nan 8.290 nan 0.000 0.489 96 T N -1.739 112.826 114.554 0.019 0.000 2.759 96 T HA 0.231 4.581 4.350 0.000 0.000 0.181 96 T C 1.144 175.866 174.700 0.036 0.000 0.682 96 T CA -0.322 61.794 62.100 0.027 0.000 2.176 96 T CB -0.411 68.476 68.868 0.032 0.000 2.720 96 T HN 0.538 nan 8.240 nan 0.000 0.380 97 R N 1.252 121.790 120.500 0.063 0.000 2.549 97 R HA 0.141 4.481 4.340 0.000 0.000 0.336 97 R C -0.710 175.663 176.300 0.123 0.000 0.891 97 R CA -0.065 56.094 56.100 0.098 0.000 1.102 97 R CB -0.532 29.842 30.300 0.123 0.000 0.899 97 R HN 0.437 nan 8.270 nan 0.000 0.407 98 V N 8.365 128.308 119.914 0.047 0.000 2.277 98 V HA 0.281 4.401 4.120 0.000 0.000 0.269 98 V C -0.492 175.563 176.094 -0.066 0.000 1.036 98 V CA -0.863 61.383 62.300 -0.090 0.000 0.821 98 V CB -0.090 31.655 31.823 -0.129 0.000 1.052 98 V HN 0.604 nan 8.190 nan 0.000 0.462 99 F N 3.874 123.809 119.950 -0.026 0.000 2.435 99 F HA 0.856 5.383 4.527 0.000 0.000 0.316 99 F C 0.763 176.541 175.800 -0.037 0.000 1.220 99 F CA -0.442 57.544 58.000 -0.024 0.000 1.241 99 F CB -0.309 38.681 39.000 -0.017 0.000 1.234 99 F HN 0.999 nan 8.300 nan 0.000 0.569 100 G N 0.693 109.570 108.800 0.127 0.000 2.879 100 G HA2 0.030 3.990 3.960 0.000 0.000 0.686 100 G HA3 0.030 3.990 3.960 0.000 0.000 0.686 100 G C -3.037 171.838 174.900 -0.041 0.000 1.115 100 G CA -1.252 43.856 45.100 0.013 0.000 0.770 100 G HN 0.680 nan 8.290 nan 0.000 0.601 101 P HA 0.481 nan 4.420 nan 0.000 0.271 101 P C 0.494 177.733 177.300 -0.102 0.000 1.238 101 P CA 0.257 63.361 63.100 0.007 0.000 0.794 101 P CB 0.868 32.646 31.700 0.130 0.000 0.959 102 V N -3.872 116.036 119.914 -0.010 0.000 3.181 102 V HA 0.901 5.021 4.120 0.000 0.000 0.308 102 V C -0.720 175.467 176.094 0.155 0.000 1.214 102 V CA -1.430 60.846 62.300 -0.040 0.000 1.053 102 V CB 1.332 33.130 31.823 -0.043 0.000 1.069 102 V HN 0.620 nan 8.190 nan 0.000 0.441 103 A N 0.992 123.914 122.820 0.169 0.000 2.286 103 A HA 0.639 4.959 4.320 0.000 0.000 0.286 103 A C 1.029 178.684 177.584 0.120 0.000 1.097 103 A CA -0.546 51.620 52.037 0.216 0.000 0.821 103 A CB 0.606 19.742 19.000 0.227 0.000 1.076 103 A HN 0.920 nan 8.150 nan 0.000 0.490 104 R N 0.207 120.766 120.500 0.098 0.000 2.189 104 R HA -0.091 4.249 4.340 0.000 0.000 0.218 104 R C 0.908 177.251 176.300 0.073 0.000 1.074 104 R CA 1.337 57.480 56.100 0.072 0.000 0.991 104 R CB -0.109 30.222 30.300 0.052 0.000 0.883 104 R HN 0.794 nan 8.270 nan 0.000 0.457 105 E N 1.056 121.304 120.200 0.080 0.000 2.160 105 E HA -0.140 4.210 4.350 0.000 0.000 0.195 105 E C 1.656 178.320 176.600 0.108 0.000 0.991 105 E CA 0.820 57.269 56.400 0.081 0.000 0.810 105 E CB -0.217 29.530 29.700 0.080 0.000 0.742 105 E HN 0.123 nan 8.360 nan 0.000 0.466 106 L N 0.096 121.391 121.223 0.119 0.000 2.261 106 L HA -0.132 4.208 4.340 0.000 0.000 0.216 106 L C 2.243 179.230 176.870 0.194 0.000 1.114 106 L CA 1.350 56.304 54.840 0.189 0.000 0.777 106 L CB -0.416 41.720 42.059 0.128 0.000 0.910 106 L HN 0.013 nan 8.230 nan 0.000 0.440 107 R N 0.247 120.814 120.500 0.112 0.000 2.073 107 R HA -0.091 4.249 4.340 0.000 0.000 0.229 107 R C 1.700 178.027 176.300 0.044 0.000 1.120 107 R CA 1.080 57.223 56.100 0.072 0.000 0.967 107 R CB -0.007 30.324 30.300 0.052 0.000 0.862 107 R HN 0.412 nan 8.270 nan 0.000 0.436 108 E N -0.073 120.155 120.200 0.048 0.000 2.512 108 E HA -0.062 4.288 4.350 0.000 0.000 0.195 108 E C 0.672 177.280 176.600 0.014 0.000 1.083 108 E CA 0.243 56.658 56.400 0.025 0.000 0.873 108 E CB 0.413 30.130 29.700 0.030 0.000 0.897 108 E HN 0.086 nan 8.360 nan 0.000 0.514 109 K N -0.684 119.732 120.400 0.026 0.000 2.402 109 K HA 0.127 4.447 4.320 0.000 0.000 0.203 109 K C 0.895 177.282 176.600 -0.356 0.000 1.077 109 K CA 0.449 56.718 56.287 -0.028 0.000 1.051 109 K CB 1.439 34.089 32.500 0.250 0.000 0.907 109 K HN 0.208 nan 8.250 nan 0.000 0.554 110 G N 1.763 110.403 108.800 -0.267 0.000 2.149 110 G HA2 -0.238 3.722 3.960 0.000 0.000 0.235 110 G HA3 -0.238 3.722 3.960 0.000 0.000 0.235 110 G C -0.018 174.593 174.900 -0.482 0.000 1.018 110 G CA -0.210 44.677 45.100 -0.355 0.000 0.728 110 G HN 0.220 nan 8.290 nan 0.000 0.508 111 F N 0.753 120.701 119.950 -0.002 0.000 2.925 111 F HA 0.343 4.870 4.527 -0.000 0.000 0.302 111 F C 2.349 178.146 175.800 -0.005 0.000 1.189 111 F CA -0.005 57.992 58.000 -0.006 0.000 1.346 111 F CB -0.145 38.849 39.000 -0.010 0.000 0.954 111 F HN 0.341 nan 8.300 nan 0.000 0.506 112 M N -1.713 117.941 119.600 0.089 0.000 2.346 112 M HA -0.142 4.338 4.480 0.000 0.000 0.263 112 M C 1.911 178.250 176.300 0.065 0.000 1.064 112 M CA 1.508 56.846 55.300 0.064 0.000 1.083 112 M CB -0.398 32.217 32.600 0.025 0.000 1.399 112 M HN -0.015 nan 8.290 nan 0.000 0.435 113 K N 1.418 121.864 120.400 0.076 0.000 2.147 113 K HA -0.017 4.303 4.320 0.000 0.000 0.205 113 K C 1.899 178.537 176.600 0.062 0.000 1.049 113 K CA 1.048 57.374 56.287 0.064 0.000 0.936 113 K CB -0.233 32.309 32.500 0.071 0.000 0.722 113 K HN 0.438 nan 8.250 nan 0.000 0.446 114 I N 0.731 121.353 120.570 0.086 0.000 2.235 114 I HA -0.191 3.979 4.170 0.000 0.000 0.241 114 I C 2.398 178.535 176.117 0.033 0.000 1.085 114 I CA 0.906 62.233 61.300 0.045 0.000 1.378 114 I CB -1.341 36.678 38.000 0.031 0.000 1.076 114 I HN -0.069 nan 8.210 nan 0.000 0.415 115 V N 0.154 120.100 119.914 0.053 0.000 2.490 115 V HA -0.198 3.922 4.120 0.000 0.000 0.250 115 V C 2.610 178.726 176.094 0.036 0.000 1.061 115 V CA 2.023 64.349 62.300 0.043 0.000 1.064 115 V CB -1.341 30.514 31.823 0.054 0.000 0.670 115 V HN 0.484 nan 8.190 nan 0.000 0.461 116 S N 1.226 116.948 115.700 0.036 0.000 2.356 116 S HA -0.121 4.349 4.470 0.000 0.000 0.223 116 S C 2.002 176.619 174.600 0.029 0.000 1.032 116 S CA 1.890 60.108 58.200 0.030 0.000 1.005 116 S CB -0.938 62.279 63.200 0.029 0.000 0.867 116 S HN 0.580 nan 8.310 nan 0.000 0.449 117 L N 1.565 122.805 121.223 0.028 0.000 2.217 117 L HA 0.184 4.524 4.340 0.000 0.000 0.211 117 L C 1.613 178.500 176.870 0.030 0.000 1.107 117 L CA 0.384 55.241 54.840 0.028 0.000 0.783 117 L CB -0.734 41.338 42.059 0.023 0.000 0.919 117 L HN 0.381 nan 8.230 nan 0.000 0.442 118 A N 0.849 123.682 122.820 0.021 0.000 2.524 118 A HA 0.159 4.479 4.320 0.000 0.000 0.250 118 A C -1.333 176.271 177.584 0.034 0.000 1.078 118 A CA -0.974 51.074 52.037 0.019 0.000 0.761 118 A CB -0.113 18.892 19.000 0.008 0.000 1.012 118 A HN 0.039 nan 8.150 nan 0.000 0.500 119 P HA -0.063 nan 4.420 nan 0.000 0.214 119 P C 0.362 177.689 177.300 0.045 0.000 1.162 119 P CA 1.040 64.168 63.100 0.047 0.000 0.871 119 P CB 0.206 31.941 31.700 0.059 0.000 0.783 120 E N 0.617 120.847 120.200 0.050 0.000 2.042 120 E HA 0.241 4.591 4.350 0.000 0.000 0.260 120 E C -0.596 176.042 176.600 0.064 0.000 0.975 120 E CA -0.466 55.969 56.400 0.058 0.000 0.799 120 E CB -0.203 29.540 29.700 0.072 0.000 1.131 120 E HN -0.225 nan 8.360 nan 0.000 0.423 121 V N 6.368 126.316 119.914 0.056 0.000 1.984 121 V HA 0.095 4.215 4.120 0.000 0.000 0.272 121 V C 0.881 177.018 176.094 0.072 0.000 1.706 121 V CA 0.014 62.350 62.300 0.060 0.000 1.644 121 V CB -1.146 30.706 31.823 0.048 0.000 1.509 121 V HN 0.697 nan 8.190 nan 0.000 0.511 122 L N 0.000 121.283 121.223 0.099 0.000 2.949 122 L HA 0.000 4.340 4.340 0.000 0.000 0.249 122 L CA 0.000 54.897 54.840 0.095 0.000 0.813 122 L CB 0.000 42.130 42.059 0.118 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502