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 3er0_1_B DATA FIRST_RESID 17 DATA SEQUENCE ATYPMQCSAL RKNGFVVIKS RPCKIVDMST SKTGKXXXXK VHLVAIDIFT DATA SEQUENCE GKKLEDLSPS THNMEVPVVK RNEYQLLDID DGFLSLMNMD GDTKDDVKAP DATA SEQUENCE EGELGDSLQT AFDEGKDLMV TIISAMGEEA AISFK 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 17 A HA 0.000 nan 4.320 nan 0.000 0.244 17 A C 0.000 177.632 177.584 0.081 0.000 1.274 17 A CA 0.000 52.083 52.037 0.077 0.000 0.836 17 A CB 0.000 19.070 19.000 0.116 0.000 0.831 18 T N -2.534 112.084 114.554 0.107 0.000 2.664 18 T HA 0.694 5.044 4.350 0.001 0.000 0.232 18 T C -0.710 174.177 174.700 0.312 0.000 0.958 18 T CA 0.501 62.698 62.100 0.163 0.000 1.095 18 T CB 0.586 69.498 68.868 0.073 0.000 1.938 18 T HN 1.781 nan 8.240 nan 0.000 0.536 19 Y N -1.857 118.459 120.300 0.028 0.000 2.332 19 Y HA 0.710 5.260 4.550 0.001 0.000 0.325 19 Y C -3.287 172.630 175.900 0.029 0.000 1.054 19 Y CA -3.961 54.154 58.100 0.025 0.000 1.119 19 Y CB 0.019 38.493 38.460 0.024 0.000 1.168 19 Y HN 0.358 nan 8.280 nan 0.000 0.439 20 P HA -0.127 nan 4.420 nan 0.000 0.261 20 P C -0.522 176.808 177.300 0.050 0.000 1.133 20 P CA 1.298 64.420 63.100 0.036 0.000 0.756 20 P CB 0.198 31.932 31.700 0.058 0.000 0.726 21 M N 2.107 121.705 119.600 -0.002 0.000 2.414 21 M HA 0.144 4.624 4.480 0.001 0.000 0.287 21 M C -0.670 175.637 176.300 0.012 0.000 1.181 21 M CA -0.600 54.712 55.300 0.021 0.000 0.933 21 M CB 2.374 34.976 32.600 0.003 0.000 1.732 21 M HN 0.180 nan 8.290 nan 0.000 0.486 22 Q N 0.643 120.457 119.800 0.023 0.000 2.352 22 Q HA 0.110 4.451 4.340 0.001 0.000 0.260 22 Q C 0.743 176.765 176.000 0.038 0.000 0.976 22 Q CA -0.168 55.651 55.803 0.027 0.000 0.881 22 Q CB 1.301 30.054 28.738 0.024 0.000 1.235 22 Q HN 0.838 nan 8.270 nan 0.000 0.419 23 C N 1.365 120.706 119.300 0.068 0.000 2.419 23 C HA -0.125 4.335 4.460 0.001 0.000 0.283 23 C C 2.649 177.657 174.990 0.031 0.000 1.373 23 C CA 1.402 60.458 59.018 0.063 0.000 1.781 23 C CB -0.724 27.078 27.740 0.103 0.000 1.886 23 C HN 0.987 nan 8.230 nan 0.000 0.520 24 S N -0.374 115.344 115.700 0.031 0.000 2.489 24 S HA 0.122 4.592 4.470 0.001 0.000 0.228 24 S C 1.866 176.473 174.600 0.011 0.000 0.995 24 S CA 1.204 59.415 58.200 0.019 0.000 0.934 24 S CB -0.163 63.050 63.200 0.021 0.000 0.771 24 S HN 0.703 nan 8.310 nan 0.000 0.522 25 A N 1.633 124.460 122.820 0.013 0.000 1.855 25 A HA 0.344 4.664 4.320 0.001 0.000 0.213 25 A C 1.060 178.643 177.584 -0.000 0.000 1.195 25 A CA 0.287 52.331 52.037 0.011 0.000 0.610 25 A CB -0.654 18.360 19.000 0.023 0.000 0.837 25 A HN 0.525 nan 8.150 nan 0.000 0.444 26 L N -0.328 120.888 121.223 -0.011 0.000 2.483 26 L HA 0.150 4.491 4.340 0.001 0.000 0.277 26 L C 0.931 177.776 176.870 -0.043 0.000 1.248 26 L CA 0.244 55.066 54.840 -0.031 0.000 0.825 26 L CB 0.220 42.250 42.059 -0.049 0.000 1.096 26 L HN 0.459 nan 8.230 nan 0.000 0.512 27 R N 0.302 120.764 120.500 -0.064 0.000 2.831 27 R HA 0.334 4.674 4.340 0.001 0.000 0.266 27 R C -1.013 175.221 176.300 -0.109 0.000 1.051 27 R CA -1.020 55.037 56.100 -0.072 0.000 0.943 27 R CB 1.642 31.911 30.300 -0.053 0.000 1.228 27 R HN 0.472 nan 8.270 nan 0.000 0.467 28 K N 1.755 122.094 120.400 -0.101 0.000 2.561 28 K HA -0.134 4.186 4.320 0.001 0.000 0.280 28 K C 0.029 176.528 176.600 -0.167 0.000 0.975 28 K CA 0.858 57.072 56.287 -0.121 0.000 1.024 28 K CB 0.071 32.518 32.500 -0.088 0.000 0.883 28 K HN 0.604 nan 8.250 nan 0.000 0.496 29 N N -1.149 117.417 118.700 -0.223 0.000 2.951 29 N HA -0.144 4.597 4.740 0.001 0.000 0.213 29 N C 0.459 175.579 175.510 -0.650 0.000 0.877 29 N CA 1.546 54.396 53.050 -0.335 0.000 1.042 29 N CB -1.594 36.761 38.487 -0.219 0.000 1.005 29 N HN 0.792 nan 8.380 nan 0.000 0.604 30 G N -0.585 107.914 108.800 -0.502 0.000 2.716 30 G HA2 0.424 4.385 3.960 0.001 0.000 0.251 30 G HA3 0.424 4.385 3.960 0.001 0.000 0.251 30 G C -0.373 174.062 174.900 -0.774 0.000 1.224 30 G CA -0.104 44.656 45.100 -0.566 0.000 0.891 30 G HN 0.109 nan 8.290 nan 0.000 0.561 31 F N -1.463 118.464 119.950 -0.038 0.000 2.546 31 F HA 0.658 5.186 4.527 0.001 0.000 0.320 31 F C 0.128 175.875 175.800 -0.089 0.000 1.076 31 F CA -0.919 57.049 58.000 -0.053 0.000 0.928 31 F CB 2.447 41.426 39.000 -0.035 0.000 1.189 31 F HN 0.360 nan 8.300 nan 0.000 0.465 32 V N 2.409 122.384 119.914 0.101 0.000 2.969 32 V HA 0.536 4.657 4.120 0.001 0.000 0.304 32 V C -1.575 174.533 176.094 0.023 0.000 1.192 32 V CA -0.792 61.514 62.300 0.009 0.000 0.962 32 V CB 2.547 34.354 31.823 -0.026 0.000 1.045 32 V HN 0.506 nan 8.190 nan 0.000 0.428 33 V N 7.127 127.042 119.914 0.001 0.000 2.385 33 V HA 0.490 4.611 4.120 0.001 0.000 0.269 33 V C -0.258 175.845 176.094 0.014 0.000 1.043 33 V CA -0.318 61.992 62.300 0.017 0.000 0.906 33 V CB 1.023 32.853 31.823 0.013 0.000 0.995 33 V HN 0.525 nan 8.190 nan 0.000 0.467 34 I N 5.674 126.255 120.570 0.019 0.000 2.436 34 I HA 0.467 4.638 4.170 0.001 0.000 0.289 34 I C 0.478 176.606 176.117 0.017 0.000 1.010 34 I CA -0.989 60.319 61.300 0.012 0.000 1.098 34 I CB 1.794 39.795 38.000 0.002 0.000 1.266 34 I HN 0.600 nan 8.210 nan 0.000 0.434 35 K N 3.290 123.699 120.400 0.015 0.000 3.071 35 K HA -0.188 4.133 4.320 0.001 0.000 0.262 35 K C 0.278 176.889 176.600 0.019 0.000 0.977 35 K CA 0.706 57.002 56.287 0.015 0.000 0.721 35 K CB -1.504 31.003 32.500 0.013 0.000 1.293 35 K HN 0.782 nan 8.250 nan 0.000 0.475 36 S N -0.989 114.724 115.700 0.021 0.000 3.631 36 S HA -0.207 4.264 4.470 0.001 0.000 0.366 36 S C -0.048 174.569 174.600 0.029 0.000 0.993 36 S CA 1.204 59.418 58.200 0.023 0.000 1.167 36 S CB -0.575 62.635 63.200 0.017 0.000 0.909 36 S HN 0.447 nan 8.310 nan 0.000 0.478 37 R N 0.644 121.168 120.500 0.040 0.000 2.548 37 R HA 0.382 4.722 4.340 0.001 0.000 0.280 37 R C -3.148 173.198 176.300 0.076 0.000 1.061 37 R CA -1.834 54.304 56.100 0.062 0.000 0.915 37 R CB 1.725 32.060 30.300 0.058 0.000 1.210 37 R HN 0.036 nan 8.270 nan 0.000 0.442 38 P HA 0.284 nan 4.420 nan 0.000 0.281 38 P C -0.597 176.765 177.300 0.104 0.000 1.252 38 P CA -0.307 62.854 63.100 0.100 0.000 0.778 38 P CB 0.884 32.649 31.700 0.107 0.000 0.895 39 C N 3.347 122.708 119.300 0.102 0.000 2.802 39 C HA 0.482 4.943 4.460 0.001 0.000 0.307 39 C C 0.330 175.412 174.990 0.154 0.000 1.222 39 C CA -0.591 58.484 59.018 0.097 0.000 1.580 39 C CB 2.135 29.902 27.740 0.047 0.000 2.119 39 C HN 0.552 nan 8.230 nan 0.000 0.479 40 K N 1.853 122.331 120.400 0.130 0.000 2.205 40 K HA 0.460 4.781 4.320 0.001 0.000 0.279 40 K C -0.434 176.117 176.600 -0.082 0.000 1.027 40 K CA -0.383 55.924 56.287 0.033 0.000 0.932 40 K CB 0.460 32.993 32.500 0.056 0.000 1.032 40 K HN 0.537 nan 8.250 nan 0.000 0.466 41 I N 5.547 126.008 120.570 -0.182 0.000 2.452 41 I HA -0.039 4.131 4.170 0.001 0.000 0.287 41 I C 1.070 177.108 176.117 -0.132 0.000 1.079 41 I CA 0.175 61.386 61.300 -0.148 0.000 1.387 41 I CB 0.967 38.868 38.000 -0.165 0.000 1.404 41 I HN 0.573 nan 8.210 nan 0.000 0.522 42 V N 4.860 124.714 119.914 -0.100 0.000 2.690 42 V HA 0.113 4.233 4.120 0.001 0.000 0.240 42 V C 0.642 176.690 176.094 -0.076 0.000 1.078 42 V CA 0.981 63.234 62.300 -0.079 0.000 1.102 42 V CB 0.213 32.002 31.823 -0.057 0.000 0.800 42 V HN 0.801 nan 8.190 nan 0.000 0.479 43 D N -0.841 119.505 120.400 -0.090 0.000 2.645 43 D HA 0.521 5.162 4.640 0.001 0.000 0.228 43 D C -1.344 174.885 176.300 -0.119 0.000 1.148 43 D CA -0.346 53.604 54.000 -0.084 0.000 0.860 43 D CB 2.593 43.357 40.800 -0.060 0.000 1.548 43 D HN 0.063 nan 8.370 nan 0.000 0.460 44 M N 1.348 120.897 119.600 -0.084 0.000 2.520 44 M HA 0.386 4.866 4.480 0.001 0.000 0.283 44 M C -1.556 174.731 176.300 -0.021 0.000 1.237 44 M CA -0.311 54.939 55.300 -0.084 0.000 0.885 44 M CB 2.191 34.747 32.600 -0.075 0.000 1.727 44 M HN 0.375 nan 8.290 nan 0.000 0.468 45 S N -0.109 115.600 115.700 0.016 0.000 2.794 45 S HA 0.833 5.303 4.470 0.001 0.000 0.299 45 S C -1.530 173.099 174.600 0.047 0.000 1.179 45 S CA -0.650 57.583 58.200 0.055 0.000 0.838 45 S CB 2.421 65.695 63.200 0.123 0.000 1.206 45 S HN 0.691 nan 8.310 nan 0.000 0.523 46 T N -0.587 113.991 114.554 0.040 0.000 3.313 46 T HA 0.461 4.812 4.350 0.001 0.000 0.333 46 T C -0.437 174.275 174.700 0.020 0.000 0.904 46 T CA -0.554 61.563 62.100 0.029 0.000 1.079 46 T CB 1.029 69.907 68.868 0.018 0.000 1.017 46 T HN 0.439 nan 8.240 nan 0.000 0.471 47 S N 1.782 117.493 115.700 0.018 0.000 2.624 47 S HA 0.357 4.827 4.470 0.001 0.000 0.263 47 S C 1.506 176.107 174.600 0.003 0.000 1.287 47 S CA -0.366 57.836 58.200 0.003 0.000 0.990 47 S CB 0.959 64.153 63.200 -0.011 0.000 0.950 47 S HN 0.874 nan 8.310 nan 0.000 0.561 48 K N 0.730 121.130 120.400 -0.002 0.000 2.099 48 K HA 0.045 4.366 4.320 0.001 0.000 0.203 48 K C 0.911 177.511 176.600 -0.000 0.000 1.047 48 K CA 0.603 56.890 56.287 0.000 0.000 0.963 48 K CB -1.200 31.300 32.500 -0.001 0.000 0.759 48 K HN 0.541 nan 8.250 nan 0.000 0.451 49 T N 0.548 115.099 114.554 -0.004 0.000 2.867 49 T HA 0.248 4.599 4.350 0.001 0.000 0.290 49 T C 0.042 174.741 174.700 -0.001 0.000 1.025 49 T CA 0.643 62.740 62.100 -0.004 0.000 1.146 49 T CB 0.105 68.967 68.868 -0.009 0.000 1.024 49 T HN 0.566 nan 8.240 nan 0.000 0.519 50 G N 3.743 112.544 108.800 0.002 0.000 2.684 50 G HA2 0.555 4.516 3.960 0.001 0.000 0.290 50 G HA3 0.555 4.516 3.960 0.001 0.000 0.290 50 G C -0.554 174.348 174.900 0.003 0.000 1.425 50 G CA -0.613 44.487 45.100 0.001 0.000 0.822 50 G HN 1.037 nan 8.290 nan 0.000 0.482 57 V N 3.718 123.648 119.914 0.027 0.000 2.439 57 V HA 0.055 4.176 4.120 0.001 0.000 0.271 57 V C 0.239 176.369 176.094 0.059 0.000 1.040 57 V CA -0.091 62.227 62.300 0.031 0.000 1.002 57 V CB 0.368 32.197 31.823 0.010 0.000 1.000 57 V HN 0.648 nan 8.190 nan 0.000 0.477 58 H N 6.616 125.669 119.070 -0.028 0.000 2.641 58 H HA 0.447 5.003 4.556 0.001 0.000 0.295 58 H C -1.317 173.994 175.328 -0.029 0.000 1.070 58 H CA -0.984 55.046 56.048 -0.030 0.000 1.257 58 H CB 1.034 30.780 29.762 -0.025 0.000 1.393 58 H HN 0.461 nan 8.280 nan 0.000 0.464 59 L N 6.169 127.189 121.223 -0.338 0.000 2.272 59 L HA 0.224 4.565 4.340 0.001 0.000 0.289 59 L C -0.182 176.443 176.870 -0.409 0.000 1.032 59 L CA -0.687 53.967 54.840 -0.311 0.000 0.810 59 L CB 1.449 43.416 42.059 -0.154 0.000 1.205 59 L HN 0.313 nan 8.230 nan 0.000 0.422 60 V N 2.820 122.510 119.914 -0.373 0.000 2.350 60 V HA 0.843 4.964 4.120 0.001 0.000 0.276 60 V C 0.242 176.255 176.094 -0.134 0.000 1.028 60 V CA -0.391 61.765 62.300 -0.240 0.000 0.860 60 V CB 0.980 32.694 31.823 -0.182 0.000 0.990 60 V HN 0.871 nan 8.190 nan 0.000 0.453 61 A N 5.957 128.723 122.820 -0.091 0.000 2.427 61 A HA 0.839 5.159 4.320 0.001 0.000 0.298 61 A C -0.936 176.633 177.584 -0.025 0.000 1.036 61 A CA -0.521 51.480 52.037 -0.060 0.000 0.701 61 A CB 1.129 20.095 19.000 -0.057 0.000 1.250 61 A HN 0.727 nan 8.150 nan 0.000 0.412 62 I N 2.224 122.787 120.570 -0.013 0.000 2.365 62 I HA 0.215 4.386 4.170 0.001 0.000 0.291 62 I C 0.052 176.187 176.117 0.030 0.000 1.004 62 I CA -0.360 60.945 61.300 0.008 0.000 1.311 62 I CB 1.473 39.475 38.000 0.004 0.000 1.401 62 I HN 0.847 nan 8.210 nan 0.000 0.491 63 D N 5.817 126.244 120.400 0.046 0.000 2.414 63 D HA 0.001 4.641 4.640 0.001 0.000 0.242 63 D C 0.790 177.125 176.300 0.058 0.000 1.129 63 D CA -0.286 53.758 54.000 0.074 0.000 0.885 63 D CB 0.853 41.715 40.800 0.104 0.000 1.198 63 D HN 0.504 nan 8.370 nan 0.000 0.437 64 I N -1.124 119.457 120.570 0.019 0.000 3.444 64 I HA 0.132 4.303 4.170 0.001 0.000 0.287 64 I C 0.423 176.339 176.117 -0.334 0.000 1.302 64 I CA 0.435 61.651 61.300 -0.139 0.000 1.368 64 I CB -0.556 37.316 38.000 -0.212 0.000 1.048 64 I HN 0.283 nan 8.210 nan 0.000 0.487 65 F N 0.958 120.916 119.950 0.013 0.000 2.376 65 F HA 0.097 4.624 4.527 0.001 0.000 0.234 65 F C 2.751 178.552 175.800 0.001 0.000 1.010 65 F CA 1.012 59.013 58.000 0.001 0.000 1.100 65 F CB -0.842 38.154 39.000 -0.006 0.000 1.360 65 F HN 0.008 nan 8.300 nan 0.000 0.649 66 T N -2.067 112.631 114.554 0.240 0.000 2.777 66 T HA 0.229 4.580 4.350 0.001 0.000 0.266 66 T C 1.773 176.520 174.700 0.078 0.000 1.040 66 T CA 1.583 63.754 62.100 0.119 0.000 1.141 66 T CB -0.471 68.446 68.868 0.082 0.000 0.868 66 T HN 0.700 nan 8.240 nan 0.000 0.444 67 G N 1.199 110.045 108.800 0.076 0.000 2.792 67 G HA2 -0.231 3.730 3.960 0.001 0.000 0.201 67 G HA3 -0.231 3.730 3.960 0.001 0.000 0.201 67 G C 0.181 175.104 174.900 0.039 0.000 1.322 67 G CA 0.127 45.255 45.100 0.046 0.000 0.910 67 G HN 0.760 nan 8.290 nan 0.000 0.535 68 K N 2.136 122.558 120.400 0.036 0.000 3.908 68 K HA -0.162 4.158 4.320 0.001 0.000 0.279 68 K C 0.675 177.290 176.600 0.024 0.000 0.889 68 K CA 1.187 57.491 56.287 0.028 0.000 0.974 68 K CB -0.655 31.863 32.500 0.030 0.000 1.646 68 K HN 0.767 nan 8.250 nan 0.000 0.435 69 K N 3.352 123.762 120.400 0.017 0.000 2.530 69 K HA -0.067 4.254 4.320 0.001 0.000 0.280 69 K C -0.612 175.994 176.600 0.010 0.000 1.004 69 K CA 0.045 56.338 56.287 0.010 0.000 1.071 69 K CB 0.274 32.778 32.500 0.006 0.000 0.876 69 K HN 0.335 nan 8.250 nan 0.000 0.487 70 L N 4.027 125.252 121.223 0.002 0.000 2.346 70 L HA 0.395 4.735 4.340 0.001 0.000 0.274 70 L C -0.214 176.645 176.870 -0.018 0.000 1.007 70 L CA -0.187 54.653 54.840 0.000 0.000 0.818 70 L CB 1.877 43.939 42.059 0.005 0.000 1.284 70 L HN 0.742 nan 8.230 nan 0.000 0.424 71 E N 0.776 120.973 120.200 -0.006 0.000 2.281 71 E HA 0.592 4.943 4.350 0.001 0.000 0.262 71 E C -1.505 175.088 176.600 -0.011 0.000 0.933 71 E CA -0.784 55.607 56.400 -0.016 0.000 0.809 71 E CB 2.520 32.268 29.700 0.079 0.000 1.242 71 E HN 0.415 nan 8.360 nan 0.000 0.418 72 D N 0.755 121.142 120.400 -0.022 0.000 2.803 72 D HA 0.281 4.922 4.640 0.001 0.000 0.218 72 D C -2.045 174.282 176.300 0.045 0.000 1.245 72 D CA -0.591 53.405 54.000 -0.006 0.000 0.821 72 D CB 1.375 42.148 40.800 -0.046 0.000 1.626 72 D HN 0.111 nan 8.370 nan 0.000 0.487 73 L N 2.660 123.900 121.223 0.028 0.000 2.372 73 L HA 0.663 5.004 4.340 0.001 0.000 0.273 73 L C -1.131 175.696 176.870 -0.072 0.000 0.989 73 L CA -0.236 54.621 54.840 0.028 0.000 0.841 73 L CB 0.691 42.770 42.059 0.034 0.000 1.225 73 L HN 0.447 nan 8.230 nan 0.000 0.414 74 S N 5.504 121.143 115.700 -0.101 0.000 2.599 74 S HA 0.718 5.188 4.470 0.001 0.000 0.287 74 S C -2.651 171.902 174.600 -0.079 0.000 1.105 74 S CA -1.060 57.015 58.200 -0.209 0.000 0.899 74 S CB 2.343 65.273 63.200 -0.449 0.000 1.100 74 S HN 0.426 nan 8.310 nan 0.000 0.482 75 P HA -0.009 nan 4.420 nan 0.000 0.264 75 P C 0.569 177.908 177.300 0.065 0.000 1.173 75 P CA 0.354 63.478 63.100 0.041 0.000 0.761 75 P CB 0.206 31.965 31.700 0.098 0.000 0.794 76 S N 1.574 117.303 115.700 0.049 0.000 2.382 76 S HA -0.187 4.283 4.470 0.001 0.000 0.228 76 S C 1.769 176.406 174.600 0.063 0.000 1.027 76 S CA 1.951 60.179 58.200 0.046 0.000 0.991 76 S CB -1.766 61.452 63.200 0.031 0.000 0.823 76 S HN 0.664 nan 8.310 nan 0.000 0.469 77 T N -0.194 114.400 114.554 0.067 0.000 2.737 77 T HA -0.122 4.228 4.350 0.001 0.000 0.265 77 T C 0.874 175.622 174.700 0.080 0.000 1.038 77 T CA 0.993 63.127 62.100 0.058 0.000 1.144 77 T CB -1.272 67.621 68.868 0.042 0.000 0.866 77 T HN 0.614 nan 8.240 nan 0.000 0.434 78 H N 2.951 122.024 119.070 0.005 0.000 3.187 78 H HA -0.018 4.538 4.556 0.001 0.000 0.311 78 H C -0.573 174.756 175.328 0.001 0.000 0.986 78 H CA 0.671 56.721 56.048 0.004 0.000 1.323 78 H CB 0.073 29.837 29.762 0.004 0.000 1.220 78 H HN 0.276 nan 8.280 nan 0.000 0.591 79 N N 5.563 124.103 118.700 -0.266 0.000 2.437 79 N HA 0.167 4.908 4.740 0.001 0.000 0.259 79 N C -0.691 174.840 175.510 0.035 0.000 0.983 79 N CA -0.516 52.488 53.050 -0.078 0.000 0.937 79 N CB 1.041 39.461 38.487 -0.111 0.000 1.122 79 N HN 0.411 nan 8.380 nan 0.000 0.499 80 M N 0.722 120.400 119.600 0.129 0.000 2.318 80 M HA 0.269 4.749 4.480 0.001 0.000 0.347 80 M C 0.534 176.838 176.300 0.006 0.000 1.175 80 M CA -0.483 54.883 55.300 0.109 0.000 1.075 80 M CB 0.864 33.514 32.600 0.084 0.000 1.614 80 M HN 0.322 nan 8.290 nan 0.000 0.456 81 E N 1.603 121.802 120.200 -0.001 0.000 2.316 81 E HA 0.309 4.660 4.350 0.001 0.000 0.275 81 E C -0.913 175.618 176.600 -0.115 0.000 1.029 81 E CA -0.203 56.168 56.400 -0.049 0.000 0.871 81 E CB 1.262 30.955 29.700 -0.012 0.000 1.022 81 E HN 0.308 nan 8.360 nan 0.000 0.418 82 V N 6.222 125.973 119.914 -0.272 0.000 2.417 82 V HA 0.301 4.421 4.120 0.001 0.000 0.291 82 V C -2.094 173.759 176.094 -0.402 0.000 1.024 82 V CA -1.874 60.163 62.300 -0.437 0.000 0.861 82 V CB 1.639 32.952 31.823 -0.850 0.000 0.985 82 V HN 0.594 nan 8.190 nan 0.000 0.436 83 P HA 0.362 nan 4.420 nan 0.000 0.282 83 P C -0.595 176.781 177.300 0.128 0.000 1.259 83 P CA -0.328 62.782 63.100 0.015 0.000 0.826 83 P CB 1.636 33.348 31.700 0.020 0.000 1.064 84 V N -0.349 119.669 119.914 0.175 0.000 2.785 84 V HA 0.547 4.667 4.120 0.001 0.000 0.300 84 V C -0.203 175.851 176.094 -0.068 0.000 1.062 84 V CA -0.590 61.789 62.300 0.131 0.000 1.029 84 V CB 1.289 33.175 31.823 0.106 0.000 1.024 84 V HN 0.247 nan 8.190 nan 0.000 0.477 85 V N 3.929 123.734 119.914 -0.182 0.000 2.447 85 V HA 0.414 4.534 4.120 0.001 0.000 0.292 85 V C -0.044 175.938 176.094 -0.187 0.000 1.021 85 V CA -0.731 61.387 62.300 -0.302 0.000 0.850 85 V CB 1.421 32.815 31.823 -0.716 0.000 1.005 85 V HN 0.999 nan 8.190 nan 0.000 0.426 86 K N 4.569 124.900 120.400 -0.115 0.000 2.258 86 K HA 0.602 4.922 4.320 0.001 0.000 0.284 86 K C -0.311 176.237 176.600 -0.088 0.000 1.051 86 K CA -0.446 55.796 56.287 -0.075 0.000 0.923 86 K CB 1.338 33.819 32.500 -0.030 0.000 1.046 86 K HN 0.477 nan 8.250 nan 0.000 0.474 87 R N 2.538 122.987 120.500 -0.085 0.000 2.288 87 R HA 0.206 4.546 4.340 0.001 0.000 0.326 87 R C -1.024 175.218 176.300 -0.097 0.000 0.959 87 R CA -0.505 55.547 56.100 -0.081 0.000 0.834 87 R CB 0.749 31.008 30.300 -0.069 0.000 1.157 87 R HN 0.649 nan 8.270 nan 0.000 0.470 88 N N 1.806 120.436 118.700 -0.116 0.000 2.399 88 N HA 0.174 4.914 4.740 0.001 0.000 0.280 88 N C -1.335 173.997 175.510 -0.298 0.000 1.008 88 N CA -0.893 51.994 53.050 -0.271 0.000 0.894 88 N CB 1.851 40.130 38.487 -0.347 0.000 1.273 88 N HN 0.289 nan 8.380 nan 0.000 0.486 89 E N 1.912 121.923 120.200 -0.316 0.000 1.932 89 E HA 0.146 4.497 4.350 0.001 0.000 0.259 89 E C -1.036 175.444 176.600 -0.201 0.000 1.099 89 E CA -0.240 56.054 56.400 -0.177 0.000 0.970 89 E CB -0.113 29.524 29.700 -0.106 0.000 1.143 89 E HN 0.488 nan 8.360 nan 0.000 0.441 90 Y N 0.761 121.067 120.300 0.009 0.000 2.301 90 Y HA 0.159 4.709 4.550 0.001 0.000 0.325 90 Y C 1.033 176.937 175.900 0.007 0.000 1.203 90 Y CA -0.742 57.364 58.100 0.009 0.000 1.255 90 Y CB 0.919 39.386 38.460 0.011 0.000 1.232 90 Y HN 0.291 nan 8.280 nan 0.000 0.501 91 Q N 2.559 122.469 119.800 0.183 0.000 2.314 91 Q HA 0.298 4.639 4.340 0.001 0.000 0.258 91 Q C -0.977 175.077 176.000 0.089 0.000 0.954 91 Q CA -0.444 55.417 55.803 0.096 0.000 0.890 91 Q CB 0.632 29.411 28.738 0.068 0.000 1.210 91 Q HN 0.639 nan 8.270 nan 0.000 0.410 92 L N 4.321 125.582 121.223 0.062 0.000 2.452 92 L HA 0.067 4.407 4.340 0.001 0.000 0.267 92 L C 0.699 177.630 176.870 0.101 0.000 1.188 92 L CA 0.197 55.087 54.840 0.084 0.000 0.821 92 L CB 0.493 42.607 42.059 0.092 0.000 1.102 92 L HN 0.817 nan 8.230 nan 0.000 0.470 93 L N 0.163 121.469 121.223 0.137 0.000 2.862 93 L HA 0.381 4.721 4.340 0.001 0.000 0.169 93 L C -0.351 176.676 176.870 0.261 0.000 1.164 93 L CA 0.201 55.120 54.840 0.132 0.000 0.858 93 L CB 1.138 43.243 42.059 0.077 0.000 1.329 93 L HN 0.723 nan 8.230 nan 0.000 0.514 94 D N -2.244 118.303 120.400 0.245 0.000 2.583 94 D HA 0.337 4.977 4.640 0.001 0.000 0.248 94 D C 0.548 176.863 176.300 0.025 0.000 1.209 94 D CA -0.501 53.680 54.000 0.301 0.000 0.848 94 D CB 1.495 42.405 40.800 0.183 0.000 1.431 94 D HN 0.141 nan 8.370 nan 0.000 0.436 95 I N 0.171 120.638 120.570 -0.171 0.000 2.146 95 I HA 0.022 4.193 4.170 0.001 0.000 0.231 95 I C 1.711 177.731 176.117 -0.161 0.000 1.063 95 I CA 0.508 61.652 61.300 -0.260 0.000 1.340 95 I CB -0.227 37.521 38.000 -0.420 0.000 1.100 95 I HN 0.488 nan 8.210 nan 0.000 0.403 96 D N -0.781 119.469 120.400 -0.250 0.000 2.369 96 D HA -0.044 4.597 4.640 0.001 0.000 0.231 96 D C 0.289 176.446 176.300 -0.238 0.000 0.967 96 D CA 0.683 54.563 54.000 -0.199 0.000 0.905 96 D CB 0.349 41.072 40.800 -0.128 0.000 1.044 96 D HN 0.283 nan 8.370 nan 0.000 0.487 97 D N -1.183 119.014 120.400 -0.338 0.000 10.640 97 D HA -0.135 4.506 4.640 0.001 0.000 0.360 97 D C -0.053 175.538 176.300 -1.182 0.000 3.073 97 D CA 1.219 54.892 54.000 -0.544 0.000 2.519 97 D CB -0.749 39.850 40.800 -0.334 0.000 1.179 97 D HN 0.247 nan 8.370 nan 0.000 0.978 98 G N 0.410 108.333 108.800 -1.462 0.000 2.202 98 G HA2 0.384 4.345 3.960 0.001 0.000 0.251 98 G HA3 0.384 4.345 3.960 0.001 0.000 0.251 98 G C -0.429 174.312 174.900 -0.265 0.000 1.219 98 G CA 0.340 44.819 45.100 -1.035 0.000 0.943 98 G HN 0.457 nan 8.290 nan 0.000 0.465 99 F N 2.318 122.242 119.950 -0.044 0.000 3.185 99 F HA 0.119 4.646 4.527 0.001 0.000 0.303 99 F C -0.102 175.671 175.800 -0.045 0.000 0.928 99 F CA -0.968 57.002 58.000 -0.050 0.000 1.374 99 F CB 0.029 39.005 39.000 -0.041 0.000 1.606 99 F HN 0.423 nan 8.300 nan 0.000 0.828 100 L N 2.081 123.403 121.223 0.164 0.000 4.831 100 L HA 0.136 4.477 4.340 0.001 0.000 0.493 100 L C 0.270 177.182 176.870 0.069 0.000 0.843 100 L CA 1.225 56.161 54.840 0.159 0.000 2.008 100 L CB 0.194 42.298 42.059 0.076 0.000 2.083 100 L HN 0.501 nan 8.230 nan 0.000 0.609 101 S N -0.212 115.519 115.700 0.052 0.000 3.021 101 S HA 0.348 4.819 4.470 0.001 0.000 0.252 101 S C 0.709 175.306 174.600 -0.005 0.000 0.996 101 S CA -0.484 57.738 58.200 0.037 0.000 1.084 101 S CB 0.121 63.342 63.200 0.035 0.000 1.021 101 S HN 0.229 nan 8.310 nan 0.000 0.566 102 L N 0.805 122.016 121.223 -0.019 0.000 5.494 102 L HA -0.298 4.042 4.340 0.001 0.000 0.179 102 L C 1.549 178.429 176.870 0.016 0.000 1.517 102 L CA 1.530 56.366 54.840 -0.007 0.000 1.926 102 L CB -0.543 41.501 42.059 -0.026 0.000 2.219 102 L HN 0.609 nan 8.230 nan 0.000 0.874 103 M N -1.522 118.095 119.600 0.029 0.000 2.321 103 M HA 0.456 4.937 4.480 0.001 0.000 0.216 103 M C -0.431 175.902 176.300 0.055 0.000 0.937 103 M CA -0.627 54.682 55.300 0.016 0.000 1.636 103 M CB 0.680 33.300 32.600 0.033 0.000 1.144 103 M HN 0.590 nan 8.290 nan 0.000 0.821 104 N N -1.127 117.635 118.700 0.103 0.000 3.369 104 N HA 0.519 5.259 4.740 0.001 0.000 0.362 104 N C 0.334 175.964 175.510 0.200 0.000 1.523 104 N CA -0.711 52.505 53.050 0.276 0.000 0.684 104 N CB 0.448 39.062 38.487 0.212 0.000 1.796 104 N HN 0.615 nan 8.380 nan 0.000 0.641 105 M N -0.116 119.594 119.600 0.183 0.000 2.087 105 M HA 0.054 4.535 4.480 0.001 0.000 0.233 105 M C 0.509 176.848 176.300 0.065 0.000 1.211 105 M CA 0.792 56.143 55.300 0.085 0.000 1.106 105 M CB -0.624 32.005 32.600 0.047 0.000 1.125 105 M HN 0.418 nan 8.290 nan 0.000 0.438 106 D N 0.416 120.851 120.400 0.059 0.000 2.590 106 D HA -0.232 4.408 4.640 0.001 0.000 0.606 106 D C 0.657 176.987 176.300 0.049 0.000 0.574 106 D CA 2.298 56.332 54.000 0.057 0.000 1.522 106 D CB -0.658 40.189 40.800 0.078 0.000 0.188 106 D HN 0.587 nan 8.370 nan 0.000 0.186 107 G N -1.628 107.203 108.800 0.051 0.000 3.137 107 G HA2 0.435 4.396 3.960 0.001 0.000 0.196 107 G HA3 0.435 4.396 3.960 0.001 0.000 0.196 107 G C -0.657 174.252 174.900 0.014 0.000 1.135 107 G CA 0.498 45.624 45.100 0.044 0.000 0.803 107 G HN 0.311 nan 8.290 nan 0.000 0.619 108 D N -1.280 119.113 120.400 -0.012 0.000 2.480 108 D HA 0.340 4.980 4.640 0.001 0.000 0.243 108 D C 0.177 176.453 176.300 -0.039 0.000 1.120 108 D CA 0.393 54.380 54.000 -0.022 0.000 0.835 108 D CB 1.613 42.400 40.800 -0.021 0.000 1.204 108 D HN 0.312 nan 8.370 nan 0.000 0.513 109 T N -0.092 114.417 114.554 -0.075 0.000 2.840 109 T HA 0.288 4.638 4.350 0.001 0.000 0.317 109 T C -1.035 173.549 174.700 -0.194 0.000 1.401 109 T CA -0.967 61.061 62.100 -0.121 0.000 1.028 109 T CB 2.253 71.040 68.868 -0.135 0.000 1.317 109 T HN -0.273 nan 8.240 nan 0.000 0.495 110 K N 0.898 121.186 120.400 -0.187 0.000 2.720 110 K HA 0.475 4.796 4.320 0.001 0.000 0.281 110 K C 0.562 177.125 176.600 -0.062 0.000 1.019 110 K CA -0.637 55.570 56.287 -0.133 0.000 1.088 110 K CB 0.611 33.029 32.500 -0.136 0.000 1.449 110 K HN 0.595 nan 8.250 nan 0.000 0.542 111 D N -0.006 120.370 120.400 -0.040 0.000 2.457 111 D HA -0.045 4.595 4.640 0.001 0.000 0.254 111 D C -0.077 176.229 176.300 0.009 0.000 1.097 111 D CA 0.196 54.190 54.000 -0.010 0.000 0.870 111 D CB 0.626 41.420 40.800 -0.010 0.000 1.253 111 D HN 0.540 nan 8.370 nan 0.000 0.500 112 D N 0.468 120.864 120.400 -0.007 0.000 2.315 112 D HA 0.097 4.738 4.640 0.001 0.000 0.275 112 D C 0.701 177.001 176.300 0.000 0.000 1.218 112 D CA -0.292 53.708 54.000 0.000 0.000 1.040 112 D CB 0.867 41.658 40.800 -0.015 0.000 1.123 112 D HN -0.029 nan 8.370 nan 0.000 0.541 113 V N -0.295 119.606 119.914 -0.022 0.000 3.676 113 V HA -0.276 3.845 4.120 0.001 0.000 0.524 113 V C 0.237 176.251 176.094 -0.134 0.000 0.682 113 V CA 1.970 64.238 62.300 -0.054 0.000 2.082 113 V CB -0.391 31.419 31.823 -0.023 0.000 2.492 113 V HN 1.183 nan 8.190 nan 0.000 0.515 114 K N 3.975 124.191 120.400 -0.306 0.000 2.598 114 K HA 0.705 5.026 4.320 0.001 0.000 0.214 114 K C 0.490 176.579 176.600 -0.852 0.000 1.575 114 K CA 0.353 56.127 56.287 -0.854 0.000 1.042 114 K CB 0.789 32.809 32.500 -0.800 0.000 1.338 114 K HN 2.082 nan 8.250 nan 0.000 0.590 115 A N 3.429 126.023 122.820 -0.376 0.000 2.438 115 A HA 0.315 4.635 4.320 0.001 0.000 0.280 115 A C -1.653 175.852 177.584 -0.132 0.000 1.160 115 A CA -1.114 50.794 52.037 -0.215 0.000 0.821 115 A CB -0.329 18.622 19.000 -0.082 0.000 1.101 115 A HN 0.139 nan 8.150 nan 0.000 0.515 116 P HA -0.359 nan 4.420 nan 0.000 0.245 116 P C 0.849 178.144 177.300 -0.008 0.000 0.756 116 P CA 2.160 65.248 63.100 -0.020 0.000 1.075 116 P CB -0.049 31.643 31.700 -0.012 0.000 0.774 117 E N -2.766 117.417 120.200 -0.029 0.000 3.132 117 E HA -0.249 4.101 4.350 0.001 0.000 0.362 117 E C 0.894 177.500 176.600 0.010 0.000 1.473 117 E CA 2.171 58.568 56.400 -0.005 0.000 1.471 117 E CB -2.133 27.574 29.700 0.010 0.000 1.727 117 E HN 0.810 nan 8.360 nan 0.000 0.509 118 G N 1.390 110.200 108.800 0.016 0.000 2.785 118 G HA2 -0.203 3.757 3.960 0.001 0.000 0.685 118 G HA3 -0.203 3.757 3.960 0.001 0.000 0.685 118 G C 0.383 175.295 174.900 0.019 0.000 1.480 118 G CA 1.808 46.919 45.100 0.019 0.000 0.915 118 G HN 0.849 nan 8.290 nan 0.000 0.576 119 E N -1.427 118.782 120.200 0.015 0.000 3.466 119 E HA -0.355 3.996 4.350 0.001 0.000 0.425 119 E C 2.218 178.823 176.600 0.009 0.000 1.529 119 E CA 1.715 58.118 56.400 0.005 0.000 1.326 119 E CB -1.238 28.461 29.700 -0.001 0.000 1.408 119 E HN 0.804 nan 8.360 nan 0.000 0.411 120 L N 0.700 121.930 121.223 0.012 0.000 2.103 120 L HA -0.290 4.051 4.340 0.001 0.000 0.215 120 L C 2.372 179.289 176.870 0.078 0.000 1.080 120 L CA 2.018 56.881 54.840 0.039 0.000 0.764 120 L CB -1.274 40.814 42.059 0.048 0.000 0.890 120 L HN 0.715 nan 8.230 nan 0.000 0.435 121 G N -0.535 108.299 108.800 0.056 0.000 2.867 121 G HA2 -0.459 3.502 3.960 0.001 0.000 0.244 121 G HA3 -0.459 3.502 3.960 0.001 0.000 0.244 121 G C 1.087 176.045 174.900 0.097 0.000 1.151 121 G CA 2.106 47.244 45.100 0.063 0.000 0.750 121 G HN 0.472 nan 8.290 nan 0.000 0.652 122 D N -3.585 116.876 120.400 0.101 0.000 2.971 122 D HA 0.176 4.816 4.640 0.001 0.000 0.221 122 D C 1.617 177.973 176.300 0.094 0.000 1.406 122 D CA 1.570 55.614 54.000 0.074 0.000 1.328 122 D CB 0.065 40.891 40.800 0.043 0.000 1.369 122 D HN 0.345 nan 8.370 nan 0.000 0.364 123 S N -0.576 115.174 115.700 0.085 0.000 4.158 123 S HA -0.391 4.080 4.470 0.001 0.000 0.538 123 S C 1.519 176.333 174.600 0.357 0.000 1.794 123 S CA 2.168 60.422 58.200 0.089 0.000 4.172 123 S CB -1.642 61.550 63.200 -0.014 0.000 0.768 123 S HN 0.311 nan 8.310 nan 0.000 0.455 124 L N 1.826 123.291 121.223 0.402 0.000 2.012 124 L HA -0.045 4.296 4.340 0.001 0.000 0.210 124 L C 2.706 179.732 176.870 0.259 0.000 1.073 124 L CA 2.952 58.072 54.840 0.467 0.000 0.748 124 L CB -0.776 41.444 42.059 0.269 0.000 0.891 124 L HN 0.730 nan 8.230 nan 0.000 0.431 125 Q N -1.500 118.393 119.800 0.155 0.000 2.119 125 Q HA -0.194 4.147 4.340 0.001 0.000 0.201 125 Q C 2.217 178.340 176.000 0.206 0.000 0.972 125 Q CA 2.166 58.027 55.803 0.098 0.000 0.847 125 Q CB -0.261 28.508 28.738 0.052 0.000 0.903 125 Q HN 0.439 nan 8.270 nan 0.000 0.433 126 T N -0.428 114.247 114.554 0.201 0.000 3.085 126 T HA 0.113 4.464 4.350 0.001 0.000 0.263 126 T C 1.351 176.184 174.700 0.221 0.000 1.127 126 T CA 0.589 62.797 62.100 0.180 0.000 1.103 126 T CB -0.372 68.570 68.868 0.123 0.000 0.921 126 T HN 0.447 nan 8.240 nan 0.000 0.510 127 A N 1.229 124.246 122.820 0.328 0.000 2.223 127 A HA -0.218 4.102 4.320 0.001 0.000 0.247 127 A C 1.741 179.452 177.584 0.213 0.000 2.041 127 A CA 2.660 54.888 52.037 0.317 0.000 0.965 127 A CB -1.143 18.044 19.000 0.311 0.000 0.749 127 A HN 0.677 nan 8.150 nan 0.000 0.510 128 F N -2.626 117.353 119.950 0.048 0.000 2.102 128 F HA 0.253 4.781 4.527 0.001 0.000 0.254 128 F C 0.983 176.786 175.800 0.005 0.000 0.975 128 F CA 1.189 59.196 58.000 0.011 0.000 1.176 128 F CB 0.282 39.288 39.000 0.011 0.000 1.358 128 F HN 0.411 nan 8.300 nan 0.000 0.728 129 D N 0.734 121.216 120.400 0.138 0.000 3.896 129 D HA -0.325 4.316 4.640 0.001 0.000 0.222 129 D C 1.472 177.817 176.300 0.076 0.000 1.591 129 D CA 2.441 56.561 54.000 0.199 0.000 2.232 129 D CB -0.877 40.088 40.800 0.275 0.000 1.292 129 D HN 0.623 nan 8.370 nan 0.000 0.461 130 E N -0.266 119.965 120.200 0.051 0.000 2.030 130 E HA 0.321 4.672 4.350 0.001 0.000 0.189 130 E C 1.119 177.701 176.600 -0.031 0.000 0.974 130 E CA 1.005 57.418 56.400 0.021 0.000 0.807 130 E CB 0.240 29.969 29.700 0.047 0.000 0.771 130 E HN 0.327 nan 8.360 nan 0.000 0.451 131 G N 1.133 109.884 108.800 -0.082 0.000 2.287 131 G HA2 0.179 4.139 3.960 0.001 0.000 0.303 131 G HA3 0.179 4.139 3.960 0.001 0.000 0.303 131 G C -1.315 173.481 174.900 -0.172 0.000 2.212 131 G CA -0.989 44.046 45.100 -0.107 0.000 0.928 131 G HN -0.067 nan 8.290 nan 0.000 0.440 132 K N 1.935 122.277 120.400 -0.096 0.000 2.416 132 K HA -0.194 4.127 4.320 0.001 0.000 0.244 132 K C 0.529 177.046 176.600 -0.138 0.000 1.079 132 K CA 1.077 57.313 56.287 -0.085 0.000 1.127 132 K CB 0.239 32.724 32.500 -0.025 0.000 0.697 132 K HN 0.731 nan 8.250 nan 0.000 0.421 133 D N 4.514 124.849 120.400 -0.108 0.000 2.317 133 D HA 0.179 4.819 4.640 0.001 0.000 0.252 133 D C -0.016 176.235 176.300 -0.081 0.000 1.174 133 D CA -0.422 53.518 54.000 -0.099 0.000 0.866 133 D CB 0.556 41.317 40.800 -0.065 0.000 1.127 133 D HN 0.055 nan 8.370 nan 0.000 0.467 134 L N 1.404 122.567 121.223 -0.100 0.000 2.330 134 L HA 0.460 4.801 4.340 0.001 0.000 0.271 134 L C 0.184 177.006 176.870 -0.081 0.000 1.013 134 L CA -1.116 53.631 54.840 -0.155 0.000 0.816 134 L CB 1.265 43.087 42.059 -0.395 0.000 1.287 134 L HN 0.531 nan 8.230 nan 0.000 0.435 135 M N 2.161 121.728 119.600 -0.054 0.000 2.129 135 M HA 0.508 4.989 4.480 0.001 0.000 0.348 135 M C -1.338 174.976 176.300 0.024 0.000 1.116 135 M CA -0.116 55.187 55.300 0.005 0.000 1.022 135 M CB 1.075 33.689 32.600 0.025 0.000 1.599 135 M HN 0.230 nan 8.290 nan 0.000 0.449 136 V N 5.107 125.050 119.914 0.048 0.000 2.376 136 V HA 0.409 4.529 4.120 0.001 0.000 0.287 136 V C -0.078 176.070 176.094 0.091 0.000 1.015 136 V CA -0.605 61.740 62.300 0.076 0.000 0.834 136 V CB 1.811 33.673 31.823 0.064 0.000 1.001 136 V HN 0.942 nan 8.190 nan 0.000 0.428 137 T N 3.897 118.492 114.554 0.069 0.000 2.918 137 T HA 0.659 5.009 4.350 0.001 0.000 0.302 137 T C -0.387 174.351 174.700 0.063 0.000 1.045 137 T CA -0.293 61.831 62.100 0.040 0.000 1.114 137 T CB 0.944 69.819 68.868 0.011 0.000 0.965 137 T HN 0.620 nan 8.240 nan 0.000 0.540 138 I N 0.297 120.910 120.570 0.073 0.000 2.608 138 I HA 0.712 4.883 4.170 0.001 0.000 0.295 138 I C -0.612 175.524 176.117 0.031 0.000 1.049 138 I CA -1.620 59.729 61.300 0.082 0.000 1.063 138 I CB 1.683 39.775 38.000 0.152 0.000 1.248 138 I HN 0.764 nan 8.210 nan 0.000 0.424 139 I N 2.500 123.065 120.570 -0.008 0.000 2.525 139 I HA 0.717 4.888 4.170 0.001 0.000 0.301 139 I C -0.064 176.040 176.117 -0.022 0.000 0.992 139 I CA -0.787 60.460 61.300 -0.088 0.000 1.162 139 I CB 1.874 39.729 38.000 -0.242 0.000 1.332 139 I HN 0.769 nan 8.210 nan 0.000 0.458 140 S N 3.284 118.958 115.700 -0.044 0.000 2.594 140 S HA 0.765 5.236 4.470 0.001 0.000 0.322 140 S C -0.378 174.244 174.600 0.038 0.000 1.085 140 S CA -0.666 57.557 58.200 0.038 0.000 1.116 140 S CB 1.286 64.499 63.200 0.021 0.000 0.979 140 S HN 0.888 nan 8.310 nan 0.000 0.465 141 A N 4.831 127.763 122.820 0.187 0.000 2.322 141 A HA 0.680 5.001 4.320 0.001 0.000 0.327 141 A C 0.777 178.443 177.584 0.137 0.000 1.394 141 A CA -0.795 51.362 52.037 0.201 0.000 0.921 141 A CB -0.431 18.885 19.000 0.528 0.000 1.153 141 A HN 1.107 nan 8.150 nan 0.000 0.523 142 M N 1.485 121.133 119.600 0.079 0.000 6.680 142 M HA -0.376 4.105 4.480 0.001 0.000 0.277 142 M C 1.600 177.929 176.300 0.050 0.000 0.457 142 M CA 3.045 58.380 55.300 0.058 0.000 1.228 142 M CB -1.713 30.918 32.600 0.051 0.000 0.871 142 M HN 0.810 nan 8.290 nan 0.000 0.370 143 G N -1.083 107.743 108.800 0.043 0.000 2.894 143 G HA2 0.353 4.313 3.960 0.001 0.000 0.202 143 G HA3 0.353 4.313 3.960 0.001 0.000 0.202 143 G C -0.014 174.901 174.900 0.026 0.000 1.130 143 G CA 0.373 45.489 45.100 0.027 0.000 0.820 143 G HN 0.712 nan 8.290 nan 0.000 0.647 144 E N 1.483 121.682 120.200 -0.002 0.000 2.373 144 E HA 0.412 4.763 4.350 0.001 0.000 0.267 144 E C 0.130 176.762 176.600 0.053 0.000 1.032 144 E CA -0.423 55.943 56.400 -0.058 0.000 0.889 144 E CB 0.771 30.351 29.700 -0.201 0.000 0.984 144 E HN 0.579 nan 8.360 nan 0.000 0.425 145 E N 1.537 121.779 120.200 0.071 0.000 2.440 145 E HA 0.790 5.141 4.350 0.001 0.000 0.263 145 E C -1.062 175.723 176.600 0.308 0.000 0.938 145 E CA -1.525 55.035 56.400 0.267 0.000 0.831 145 E CB 1.505 31.292 29.700 0.145 0.000 1.456 145 E HN 0.773 nan 8.360 nan 0.000 0.427 146 A N -0.474 122.536 122.820 0.317 0.000 2.522 146 A HA 0.588 4.909 4.320 0.001 0.000 0.294 146 A C -1.232 176.427 177.584 0.125 0.000 1.001 146 A CA -0.321 51.845 52.037 0.215 0.000 0.642 146 A CB 0.318 19.518 19.000 0.334 0.000 1.326 146 A HN 0.949 nan 8.150 nan 0.000 0.435 147 A N -0.318 122.546 122.820 0.074 0.000 2.327 147 A HA 0.771 5.092 4.320 0.001 0.000 0.255 147 A C 0.822 178.433 177.584 0.046 0.000 1.099 147 A CA 0.621 52.693 52.037 0.059 0.000 0.801 147 A CB -0.264 18.766 19.000 0.051 0.000 1.062 147 A HN 1.842 nan 8.150 nan 0.000 0.496 148 I N -3.442 117.155 120.570 0.046 0.000 3.639 148 I HA 0.167 4.338 4.170 0.001 0.000 0.265 148 I C 0.426 176.581 176.117 0.063 0.000 1.087 148 I CA -0.092 61.228 61.300 0.034 0.000 1.427 148 I CB -0.204 37.794 38.000 -0.005 0.000 1.824 148 I HN 0.321 nan 8.210 nan 0.000 0.391 149 S N 2.285 118.029 115.700 0.073 0.000 2.616 149 S HA 0.593 5.064 4.470 0.001 0.000 0.277 149 S C -0.892 173.831 174.600 0.205 0.000 1.234 149 S CA -0.388 57.877 58.200 0.109 0.000 1.028 149 S CB 1.360 64.606 63.200 0.077 0.000 0.988 149 S HN 0.357 nan 8.310 nan 0.000 0.522 150 F N 2.002 121.969 119.950 0.028 0.000 2.539 150 F HA 0.726 5.253 4.527 0.001 0.000 0.318 150 F C -0.708 175.114 175.800 0.037 0.000 1.135 150 F CA -0.721 57.303 58.000 0.041 0.000 0.915 150 F CB 1.015 40.042 39.000 0.045 0.000 1.176 150 F HN 0.541 nan 8.300 nan 0.000 0.440 151 K N 0.000 120.676 120.400 0.460 0.000 2.780 151 K HA 0.000 4.321 4.320 0.001 0.000 0.191 151 K CA 0.000 56.477 56.287 0.316 0.000 0.838 151 K CB 0.000 32.596 32.500 0.160 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543