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 2v4d_1_A DATA FIRST_RESID 28 DATA SEQUENCE NTELPGRTNA FRIAEVRPQV NGIILKRLFK EGSDVKAGQQ LYQIDPATYE DATA SEQUENCE ADYQSAQANL ASTQEQAQRY KLLVADQAVS KQQYADANAA YLQSKAAVEQ DATA SEQUENCE ARINLRYTKV LSPISGRIGR SAVTEGALVT NGQANAMATV QQLDPIYVDV DATA SEQUENCE TQPSTALLRL RRELASGQLE RAGDNAAKVS LKLEDGSQYP LEGRLEFSEV DATA SEQUENCE SVDEGTGSVT IRAVFPNPNN ELLPGMFVHA QL 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 28 N HA 0.000 nan 4.740 nan 0.000 0.220 28 N C 0.000 175.540 175.510 0.051 0.000 1.280 28 N CA 0.000 53.077 53.050 0.045 0.000 0.885 28 N CB 0.000 38.507 38.487 0.033 0.000 1.341 29 T N 1.429 116.018 114.554 0.059 0.000 2.738 29 T HA 0.227 4.577 4.350 0.000 0.000 0.294 29 T C -0.011 174.739 174.700 0.084 0.000 0.914 29 T CA 0.117 62.255 62.100 0.065 0.000 1.052 29 T CB 0.127 69.033 68.868 0.063 0.000 0.897 29 T HN 0.449 nan 8.240 nan 0.000 0.522 30 E N 3.005 123.261 120.200 0.093 0.000 2.316 30 E HA 0.247 4.597 4.350 0.000 0.000 0.275 30 E C -0.469 176.210 176.600 0.132 0.000 1.029 30 E CA -0.173 56.311 56.400 0.139 0.000 0.871 30 E CB 0.768 30.568 29.700 0.168 0.000 1.022 30 E HN 0.487 nan 8.360 nan 0.000 0.418 31 L N 6.333 127.633 121.223 0.129 0.000 2.342 31 L HA 0.376 4.716 4.340 0.000 0.000 0.276 31 L C -2.035 174.830 176.870 -0.009 0.000 0.997 31 L CA -2.090 52.790 54.840 0.067 0.000 0.838 31 L CB 1.376 43.471 42.059 0.060 0.000 1.224 31 L HN 0.342 nan 8.230 nan 0.000 0.416 32 P HA 0.463 nan 4.420 nan 0.000 0.277 32 P C -0.079 177.163 177.300 -0.096 0.000 1.276 32 P CA 0.044 63.017 63.100 -0.212 0.000 0.788 32 P CB 1.460 33.095 31.700 -0.107 0.000 1.114 33 G N -1.115 107.657 108.800 -0.048 0.000 2.362 33 G HA2 0.055 4.015 3.960 0.000 0.000 0.656 33 G HA3 0.055 4.015 3.960 0.000 0.000 0.656 33 G C -1.097 173.793 174.900 -0.015 0.000 1.376 33 G CA -0.865 44.238 45.100 0.004 0.000 0.971 33 G HN 0.558 nan 8.290 nan 0.000 0.636 34 R N -0.966 119.470 120.500 -0.106 0.000 2.843 34 R HA 0.826 5.166 4.340 0.000 0.000 0.232 34 R C 0.454 176.684 176.300 -0.117 0.000 1.305 34 R CA -0.090 55.871 56.100 -0.231 0.000 1.096 34 R CB 1.232 31.252 30.300 -0.466 0.000 1.455 34 R HN 0.849 nan 8.270 nan 0.000 0.520 35 T N -1.193 113.287 114.554 -0.123 0.000 2.952 35 T HA 0.513 4.863 4.350 0.000 0.000 0.286 35 T C -0.174 174.513 174.700 -0.020 0.000 1.024 35 T CA -0.921 61.156 62.100 -0.039 0.000 1.029 35 T CB 1.412 70.253 68.868 -0.045 0.000 1.094 35 T HN 0.353 nan 8.240 nan 0.000 0.515 36 N N -0.500 118.233 118.700 0.056 0.000 2.416 36 N HA 0.566 5.306 4.740 0.000 0.000 0.276 36 N C -1.044 174.525 175.510 0.099 0.000 1.261 36 N CA -0.683 52.411 53.050 0.074 0.000 0.790 36 N CB 2.192 40.745 38.487 0.110 0.000 1.554 36 N HN 1.011 nan 8.380 nan 0.000 0.481 37 A N 0.860 123.718 122.820 0.062 0.000 2.492 37 A HA 0.122 4.442 4.320 0.000 0.000 0.254 37 A C 1.005 178.607 177.584 0.031 0.000 1.091 37 A CA -0.182 51.877 52.037 0.037 0.000 0.768 37 A CB -0.407 18.601 19.000 0.014 0.000 1.028 37 A HN 0.694 nan 8.150 nan 0.000 0.498 38 F N 2.626 122.424 119.950 -0.254 0.000 2.091 38 F HA -0.081 4.446 4.527 0.000 0.000 0.299 38 F C 1.192 176.868 175.800 -0.207 0.000 1.103 38 F CA 2.224 59.898 58.000 -0.544 0.000 1.228 38 F CB 0.069 38.756 39.000 -0.522 0.000 0.984 38 F HN 0.606 nan 8.300 nan 0.000 0.477 39 R N 0.190 120.596 120.500 -0.156 0.000 2.604 39 R HA 0.559 4.899 4.340 0.000 0.000 0.281 39 R C -1.752 174.504 176.300 -0.072 0.000 1.020 39 R CA -0.606 55.377 56.100 -0.194 0.000 0.899 39 R CB 1.573 31.754 30.300 -0.198 0.000 1.205 39 R HN 0.114 nan 8.270 nan 0.000 0.450 40 I N 2.389 122.917 120.570 -0.069 0.000 2.608 40 I HA 0.671 4.841 4.170 0.000 0.000 0.295 40 I C -0.648 175.444 176.117 -0.041 0.000 1.049 40 I CA -0.887 60.388 61.300 -0.042 0.000 1.063 40 I CB 2.229 40.210 38.000 -0.030 0.000 1.248 40 I HN 0.724 nan 8.210 nan 0.000 0.424 41 A N 4.573 127.372 122.820 -0.035 0.000 2.556 41 A HA 0.769 5.089 4.320 0.000 0.000 0.294 41 A C -1.237 176.329 177.584 -0.030 0.000 1.091 41 A CA -0.588 51.429 52.037 -0.033 0.000 0.704 41 A CB 1.887 20.866 19.000 -0.034 0.000 1.300 41 A HN 0.721 nan 8.150 nan 0.000 0.406 42 E N -0.083 120.101 120.200 -0.026 0.000 2.207 42 E HA 0.573 4.923 4.350 0.000 0.000 0.270 42 E C -1.252 175.336 176.600 -0.019 0.000 0.927 42 E CA -0.825 55.562 56.400 -0.021 0.000 0.799 42 E CB 2.306 31.993 29.700 -0.021 0.000 1.172 42 E HN 0.403 nan 8.360 nan 0.000 0.404 43 V N 2.859 122.767 119.914 -0.009 0.000 2.398 43 V HA 0.524 4.644 4.120 0.000 0.000 0.286 43 V C -0.144 175.939 176.094 -0.018 0.000 1.026 43 V CA -0.632 61.671 62.300 0.005 0.000 0.868 43 V CB 1.038 32.896 31.823 0.058 0.000 0.982 43 V HN 0.604 nan 8.190 nan 0.000 0.443 44 R N 4.622 125.099 120.500 -0.040 0.000 2.740 44 R HA 0.589 4.929 4.340 0.000 0.000 0.273 44 R C -2.879 173.360 176.300 -0.102 0.000 0.998 44 R CA -1.628 54.427 56.100 -0.075 0.000 0.900 44 R CB 2.870 33.129 30.300 -0.070 0.000 1.223 44 R HN 0.498 nan 8.270 nan 0.000 0.466 45 P HA 0.144 nan 4.420 nan 0.000 0.281 45 P C -0.944 176.252 177.300 -0.174 0.000 1.249 45 P CA -0.312 62.706 63.100 -0.136 0.000 0.810 45 P CB 1.147 32.776 31.700 -0.118 0.000 1.008 46 Q N 0.107 119.756 119.800 -0.252 0.000 2.112 46 Q HA 0.299 4.639 4.340 0.000 0.000 0.222 46 Q C -0.047 175.790 176.000 -0.273 0.000 0.798 46 Q CA -0.239 55.359 55.803 -0.342 0.000 1.060 46 Q CB 1.041 29.379 28.738 -0.668 0.000 1.184 46 Q HN 0.402 nan 8.270 nan 0.000 0.475 47 V N -3.075 116.745 119.914 -0.157 0.000 3.120 47 V HA 0.553 4.673 4.120 0.000 0.000 0.303 47 V C -1.214 174.915 176.094 0.059 0.000 1.238 47 V CA -1.315 60.958 62.300 -0.046 0.000 1.008 47 V CB 2.018 33.732 31.823 -0.181 0.000 1.064 47 V HN -0.002 nan 8.190 nan 0.000 0.434 48 N N 1.141 119.942 118.700 0.168 0.000 2.524 48 N HA 0.861 5.601 4.740 0.000 0.000 0.283 48 N C 0.236 175.853 175.510 0.178 0.000 1.142 48 N CA 0.748 53.868 53.050 0.118 0.000 0.984 48 N CB 1.750 40.280 38.487 0.073 0.000 1.155 48 N HN 1.492 nan 8.380 nan 0.000 0.467 49 G N -0.147 108.709 108.800 0.095 0.000 2.317 49 G HA2 0.229 4.189 3.960 0.000 0.000 0.293 49 G HA3 0.229 4.189 3.960 0.000 0.000 0.293 49 G C -1.797 173.133 174.900 0.050 0.000 1.287 49 G CA -0.625 44.532 45.100 0.095 0.000 0.850 49 G HN 0.308 nan 8.290 nan 0.000 0.515 50 I N 1.145 121.747 120.570 0.052 0.000 2.412 50 I HA 0.394 4.564 4.170 0.000 0.000 0.296 50 I C 0.261 176.408 176.117 0.050 0.000 0.987 50 I CA -1.079 60.243 61.300 0.036 0.000 1.180 50 I CB 1.528 39.545 38.000 0.028 0.000 1.340 50 I HN 0.301 nan 8.210 nan 0.000 0.455 51 I N 6.687 127.282 120.570 0.042 0.000 2.505 51 I HA 0.025 4.195 4.170 0.000 0.000 0.287 51 I C 1.289 177.453 176.117 0.079 0.000 1.104 51 I CA 0.352 61.694 61.300 0.071 0.000 1.387 51 I CB 0.652 38.698 38.000 0.077 0.000 1.404 51 I HN 0.525 nan 8.210 nan 0.000 0.528 52 L N 6.046 127.323 121.223 0.090 0.000 2.121 52 L HA 0.057 4.397 4.340 0.000 0.000 0.200 52 L C 0.895 177.807 176.870 0.071 0.000 1.077 52 L CA 1.032 55.914 54.840 0.070 0.000 0.766 52 L CB 0.061 42.160 42.059 0.066 0.000 0.931 52 L HN 0.544 nan 8.230 nan 0.000 0.452 53 K N -0.384 120.071 120.400 0.091 0.000 2.435 53 K HA 0.362 4.682 4.320 0.000 0.000 0.251 53 K C -0.625 176.034 176.600 0.098 0.000 0.954 53 K CA -0.676 55.651 56.287 0.067 0.000 0.820 53 K CB 2.559 35.081 32.500 0.037 0.000 1.292 53 K HN -0.132 nan 8.250 nan 0.000 0.436 54 R N 3.192 123.692 120.500 -0.000 0.000 2.664 54 R HA 0.148 4.488 4.340 0.000 0.000 0.281 54 R C -0.647 175.495 176.300 -0.264 0.000 1.383 54 R CA -0.522 55.480 56.100 -0.163 0.000 1.563 54 R CB -0.096 30.078 30.300 -0.210 0.000 1.131 54 R HN 0.408 nan 8.270 nan 0.000 0.599 55 L N 3.888 125.039 121.223 -0.120 0.000 2.697 55 L HA 0.289 4.629 4.340 0.000 0.000 0.239 55 L C -0.442 176.444 176.870 0.027 0.000 1.430 55 L CA 0.078 54.882 54.840 -0.059 0.000 1.193 55 L CB -1.491 40.567 42.059 -0.001 0.000 1.516 55 L HN 0.319 nan 8.230 nan 0.000 0.439 56 F N -2.248 117.608 119.950 -0.157 0.000 2.688 56 F HA 0.562 5.089 4.527 0.000 0.000 0.308 56 F C -0.522 175.220 175.800 -0.098 0.000 1.117 56 F CA -1.576 56.348 58.000 -0.127 0.000 0.976 56 F CB 1.306 40.211 39.000 -0.159 0.000 1.291 56 F HN -0.070 nan 8.300 nan 0.000 0.439 57 K N 2.919 123.349 120.400 0.050 0.000 2.276 57 K HA 0.198 4.518 4.320 0.000 0.000 0.285 57 K C -0.400 176.258 176.600 0.096 0.000 1.062 57 K CA -0.265 56.005 56.287 -0.028 0.000 0.918 57 K CB 0.648 33.155 32.500 0.011 0.000 1.055 57 K HN 0.831 nan 8.250 nan 0.000 0.477 58 E N 2.305 122.490 120.200 -0.026 0.000 2.585 58 E HA -0.050 4.300 4.350 0.000 0.000 0.252 58 E C 0.701 177.365 176.600 0.106 0.000 0.981 58 E CA 0.939 57.406 56.400 0.112 0.000 0.943 58 E CB 0.279 29.995 29.700 0.027 0.000 0.923 58 E HN 0.984 nan 8.360 nan 0.000 0.486 59 G N 2.703 111.585 108.800 0.136 0.000 2.175 59 G HA2 -0.312 3.648 3.960 0.000 0.000 0.244 59 G HA3 -0.312 3.648 3.960 0.000 0.000 0.244 59 G C 0.444 175.385 174.900 0.068 0.000 0.982 59 G CA 0.322 45.469 45.100 0.079 0.000 0.641 59 G HN 0.652 nan 8.290 nan 0.000 0.527 60 S N -0.586 115.172 115.700 0.096 0.000 2.607 60 S HA 0.681 5.151 4.470 0.000 0.000 0.272 60 S C -0.471 174.153 174.600 0.040 0.000 1.166 60 S CA -0.339 57.901 58.200 0.067 0.000 1.021 60 S CB 1.716 64.968 63.200 0.086 0.000 1.113 60 S HN 0.114 nan 8.310 nan 0.000 0.531 61 D N 0.894 121.309 120.400 0.025 0.000 2.308 61 D HA 0.527 5.167 4.640 0.000 0.000 0.242 61 D C -0.515 175.782 176.300 -0.005 0.000 1.059 61 D CA -0.286 53.716 54.000 0.004 0.000 0.830 61 D CB 1.869 42.672 40.800 0.004 0.000 1.161 61 D HN 0.571 nan 8.370 nan 0.000 0.494 62 V N -0.511 119.384 119.914 -0.031 0.000 2.815 62 V HA 0.607 4.727 4.120 0.000 0.000 0.314 62 V C -0.192 175.880 176.094 -0.037 0.000 1.064 62 V CA -0.931 61.342 62.300 -0.045 0.000 0.952 62 V CB 2.254 34.014 31.823 -0.105 0.000 1.020 62 V HN 0.228 nan 8.190 nan 0.000 0.439 63 K N 2.191 122.574 120.400 -0.029 0.000 2.138 63 K HA 0.759 5.079 4.320 0.000 0.000 0.263 63 K C 0.101 176.686 176.600 -0.025 0.000 0.965 63 K CA -0.283 55.991 56.287 -0.021 0.000 0.868 63 K CB 1.913 34.405 32.500 -0.013 0.000 1.083 63 K HN 1.094 nan 8.250 nan 0.000 0.443 64 A N 1.302 124.110 122.820 -0.019 0.000 2.546 64 A HA 0.362 4.682 4.320 0.000 0.000 0.243 64 A C 1.177 178.752 177.584 -0.015 0.000 1.063 64 A CA 1.079 53.105 52.037 -0.018 0.000 0.757 64 A CB -0.747 18.247 19.000 -0.010 0.000 0.991 64 A HN 0.965 nan 8.150 nan 0.000 0.503 65 G N 0.802 109.593 108.800 -0.014 0.000 2.195 65 G HA2 -0.216 3.744 3.960 0.000 0.000 0.224 65 G HA3 -0.216 3.744 3.960 0.000 0.000 0.224 65 G C 0.346 175.240 174.900 -0.012 0.000 0.990 65 G CA 0.354 45.447 45.100 -0.011 0.000 0.639 65 G HN 1.073 nan 8.290 nan 0.000 0.514 66 Q N 0.804 120.594 119.800 -0.017 0.000 2.304 66 Q HA 0.410 4.750 4.340 0.000 0.000 0.260 66 Q C 0.592 176.586 176.000 -0.009 0.000 0.965 66 Q CA -0.291 55.503 55.803 -0.015 0.000 0.898 66 Q CB 0.467 29.191 28.738 -0.024 0.000 1.196 66 Q HN 0.527 nan 8.270 nan 0.000 0.402 67 Q N 3.949 123.752 119.800 0.006 0.000 2.274 67 Q HA -0.000 4.340 4.340 0.000 0.000 0.280 67 Q C -0.195 175.821 176.000 0.026 0.000 1.047 67 Q CA 0.245 56.065 55.803 0.028 0.000 0.907 67 Q CB 0.562 29.319 28.738 0.032 0.000 1.171 67 Q HN 0.827 nan 8.270 nan 0.000 0.381 68 L N 3.555 124.800 121.223 0.037 0.000 2.537 68 L HA 0.243 4.583 4.340 0.000 0.000 0.224 68 L C -0.216 176.591 176.870 -0.104 0.000 1.065 68 L CA 0.048 54.868 54.840 -0.033 0.000 0.860 68 L CB 0.288 42.239 42.059 -0.181 0.000 1.086 68 L HN 0.658 nan 8.230 nan 0.000 0.482 69 Y N -0.864 119.522 120.300 0.143 0.000 2.638 69 Y HA 0.528 5.078 4.550 0.000 0.000 0.339 69 Y C -0.530 175.417 175.900 0.079 0.000 1.084 69 Y CA -1.037 57.139 58.100 0.126 0.000 1.068 69 Y CB 1.641 40.170 38.460 0.116 0.000 1.294 69 Y HN -0.218 nan 8.280 nan 0.000 0.480 70 Q N 1.659 121.616 119.800 0.262 0.000 2.295 70 Q HA 0.507 4.847 4.340 0.000 0.000 0.259 70 Q C -1.998 174.086 176.000 0.140 0.000 0.966 70 Q CA -0.105 55.791 55.803 0.155 0.000 0.763 70 Q CB 1.028 29.829 28.738 0.106 0.000 1.283 70 Q HN 0.633 nan 8.270 nan 0.000 0.445 71 I N 2.656 123.298 120.570 0.120 0.000 2.395 71 I HA 0.165 4.335 4.170 0.000 0.000 0.289 71 I C 0.239 176.434 176.117 0.130 0.000 1.023 71 I CA -0.687 60.681 61.300 0.115 0.000 1.350 71 I CB 0.969 39.035 38.000 0.110 0.000 1.409 71 I HN 0.684 nan 8.210 nan 0.000 0.507 72 D N 9.451 129.921 120.400 0.117 0.000 2.554 72 D HA -0.040 4.600 4.640 0.000 0.000 0.251 72 D C -1.527 174.869 176.300 0.159 0.000 1.213 72 D CA -1.071 52.993 54.000 0.106 0.000 0.900 72 D CB 0.832 41.674 40.800 0.070 0.000 1.135 72 D HN 0.290 nan 8.370 nan 0.000 0.522 73 P HA 0.117 nan 4.420 nan 0.000 0.256 73 P C 0.727 178.117 177.300 0.149 0.000 1.384 73 P CA -0.060 63.165 63.100 0.208 0.000 0.879 73 P CB 0.374 32.157 31.700 0.138 0.000 1.403 74 A N 1.204 124.071 122.820 0.077 0.000 1.851 74 A HA -0.166 4.154 4.320 0.000 0.000 0.216 74 A C 2.173 179.764 177.584 0.011 0.000 1.195 74 A CA 2.648 54.707 52.037 0.036 0.000 0.622 74 A CB -1.758 17.247 19.000 0.009 0.000 0.831 74 A HN 0.266 nan 8.150 nan 0.000 0.444 75 T N -1.671 112.841 114.554 -0.070 0.000 2.896 75 T HA -0.059 4.291 4.350 0.000 0.000 0.263 75 T C 1.782 176.437 174.700 -0.075 0.000 1.050 75 T CA 1.406 63.433 62.100 -0.121 0.000 1.140 75 T CB -0.458 68.262 68.868 -0.247 0.000 0.877 75 T HN 0.448 nan 8.240 nan 0.000 0.457 76 Y N 1.884 122.210 120.300 0.044 0.000 2.128 76 Y HA -0.086 4.464 4.550 0.000 0.000 0.284 76 Y C 2.696 178.645 175.900 0.082 0.000 1.154 76 Y CA 1.107 59.239 58.100 0.054 0.000 1.149 76 Y CB -0.635 37.847 38.460 0.037 0.000 0.976 76 Y HN 0.207 nan 8.280 nan 0.000 0.505 77 E N 0.430 120.768 120.200 0.230 0.000 2.153 77 E HA -0.166 4.184 4.350 0.000 0.000 0.194 77 E C 2.150 178.859 176.600 0.182 0.000 0.988 77 E CA 1.317 57.833 56.400 0.193 0.000 0.811 77 E CB -0.387 29.393 29.700 0.134 0.000 0.746 77 E HN 0.325 nan 8.360 nan 0.000 0.466 78 A N 0.804 123.694 122.820 0.116 0.000 1.872 78 A HA -0.143 4.177 4.320 0.000 0.000 0.214 78 A C 1.930 179.562 177.584 0.080 0.000 1.187 78 A CA 1.644 53.725 52.037 0.073 0.000 0.614 78 A CB -0.664 18.353 19.000 0.029 0.000 0.826 78 A HN 0.279 nan 8.150 nan 0.000 0.442 79 D N -1.481 118.977 120.400 0.097 0.000 2.144 79 D HA -0.165 4.475 4.640 0.000 0.000 0.199 79 D C 1.650 178.037 176.300 0.144 0.000 0.984 79 D CA 1.544 55.604 54.000 0.100 0.000 0.834 79 D CB -0.433 40.435 40.800 0.113 0.000 0.955 79 D HN 0.586 nan 8.370 nan 0.000 0.465 80 Y N 1.800 122.136 120.300 0.059 0.000 2.163 80 Y HA -0.193 4.357 4.550 -0.000 0.000 0.288 80 Y C 2.220 178.137 175.900 0.028 0.000 1.136 80 Y CA 1.471 59.598 58.100 0.046 0.000 1.147 80 Y CB -0.189 38.303 38.460 0.052 0.000 0.987 80 Y HN -0.153 nan 8.280 nan 0.000 0.509 81 Q N -0.330 119.442 119.800 -0.045 0.000 2.124 81 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 81 Q C 2.612 178.532 176.000 -0.133 0.000 0.977 81 Q CA 1.505 57.213 55.803 -0.158 0.000 0.850 81 Q CB -0.896 27.826 28.738 -0.027 0.000 0.901 81 Q HN 0.490 nan 8.270 nan 0.000 0.429 82 S N 0.550 116.216 115.700 -0.057 0.000 2.343 82 S HA -0.174 4.296 4.470 0.000 0.000 0.219 82 S C 1.997 176.558 174.600 -0.065 0.000 1.033 82 S CA 1.482 59.656 58.200 -0.043 0.000 1.014 82 S CB -0.230 62.964 63.200 -0.010 0.000 0.915 82 S HN 0.422 nan 8.310 nan 0.000 0.435 83 A N 1.144 123.927 122.820 -0.062 0.000 1.869 83 A HA -0.257 4.063 4.320 0.000 0.000 0.218 83 A C 2.153 179.668 177.584 -0.115 0.000 1.203 83 A CA 2.183 54.182 52.037 -0.064 0.000 0.638 83 A CB -1.250 17.737 19.000 -0.021 0.000 0.831 83 A HN 0.757 nan 8.150 nan 0.000 0.450 84 Q N -0.889 118.775 119.800 -0.226 0.000 2.197 84 Q HA -0.171 4.169 4.340 0.000 0.000 0.207 84 Q C 2.409 178.333 176.000 -0.126 0.000 0.984 84 Q CA 1.358 57.028 55.803 -0.222 0.000 0.869 84 Q CB -0.448 28.062 28.738 -0.380 0.000 0.906 84 Q HN 0.732 nan 8.270 nan 0.000 0.426 85 A N 1.517 124.271 122.820 -0.110 0.000 1.858 85 A HA -0.286 4.034 4.320 0.000 0.000 0.216 85 A C 1.835 179.391 177.584 -0.046 0.000 1.190 85 A CA 1.845 53.842 52.037 -0.066 0.000 0.617 85 A CB -0.905 18.063 19.000 -0.054 0.000 0.827 85 A HN 0.454 nan 8.150 nan 0.000 0.443 86 N N -0.198 118.475 118.700 -0.045 0.000 2.018 86 N HA -0.199 4.541 4.740 0.000 0.000 0.196 86 N C 1.618 177.117 175.510 -0.019 0.000 1.043 86 N CA 1.982 55.014 53.050 -0.030 0.000 0.856 86 N CB -0.420 38.049 38.487 -0.031 0.000 1.042 86 N HN 0.326 nan 8.380 nan 0.000 0.423 87 L N 0.733 121.940 121.223 -0.027 0.000 1.971 87 L HA -0.084 4.256 4.340 0.000 0.000 0.215 87 L C 2.229 179.124 176.870 0.043 0.000 1.072 87 L CA 2.427 57.268 54.840 0.002 0.000 0.758 87 L CB -1.529 40.514 42.059 -0.026 0.000 0.889 87 L HN 0.294 nan 8.230 nan 0.000 0.433 88 A N -1.213 121.614 122.820 0.011 0.000 1.958 88 A HA -0.322 3.998 4.320 0.000 0.000 0.221 88 A C 2.513 180.106 177.584 0.015 0.000 1.178 88 A CA 2.566 54.611 52.037 0.015 0.000 0.642 88 A CB -1.331 17.663 19.000 -0.011 0.000 0.816 88 A HN 0.692 nan 8.150 nan 0.000 0.453 89 S N -0.746 114.956 115.700 0.003 0.000 2.343 89 S HA -0.182 4.288 4.470 0.000 0.000 0.212 89 S C 2.338 176.936 174.600 -0.003 0.000 1.033 89 S CA 2.824 61.020 58.200 -0.007 0.000 1.004 89 S CB -1.146 62.044 63.200 -0.016 0.000 0.977 89 S HN 0.893 nan 8.310 nan 0.000 0.427 90 T N 0.281 114.844 114.554 0.015 0.000 2.685 90 T HA -0.303 4.047 4.350 0.000 0.000 0.268 90 T C 2.015 176.756 174.700 0.068 0.000 1.034 90 T CA 2.064 64.183 62.100 0.031 0.000 1.149 90 T CB -1.149 67.760 68.868 0.069 0.000 0.860 90 T HN 0.653 nan 8.240 nan 0.000 0.449 91 Q N 0.872 120.772 119.800 0.166 0.000 2.014 91 Q HA -0.260 4.080 4.340 0.000 0.000 0.207 91 Q C 2.539 178.478 176.000 -0.102 0.000 0.993 91 Q CA 2.105 57.947 55.803 0.066 0.000 0.850 91 Q CB -0.287 28.552 28.738 0.168 0.000 0.916 91 Q HN 0.632 nan 8.270 nan 0.000 0.417 92 E N 0.363 120.536 120.200 -0.045 0.000 2.033 92 E HA -0.311 4.039 4.350 0.000 0.000 0.199 92 E C 1.975 178.528 176.600 -0.078 0.000 1.011 92 E CA 2.063 58.431 56.400 -0.054 0.000 0.815 92 E CB -0.348 29.334 29.700 -0.031 0.000 0.755 92 E HN 0.457 nan 8.360 nan 0.000 0.451 93 Q N 0.646 120.384 119.800 -0.102 0.000 2.118 93 Q HA -0.231 4.109 4.340 0.000 0.000 0.211 93 Q C 1.920 177.779 176.000 -0.236 0.000 0.998 93 Q CA 3.002 58.685 55.803 -0.201 0.000 0.872 93 Q CB -0.757 27.842 28.738 -0.231 0.000 0.925 93 Q HN 0.316 nan 8.270 nan 0.000 0.414 94 A N 0.018 122.739 122.820 -0.166 0.000 1.835 94 A HA -0.255 4.065 4.320 0.000 0.000 0.215 94 A C 2.058 179.667 177.584 0.042 0.000 1.199 94 A CA 1.745 53.730 52.037 -0.088 0.000 0.615 94 A CB -0.908 17.973 19.000 -0.198 0.000 0.838 94 A HN 0.614 nan 8.150 nan 0.000 0.444 95 Q N -1.005 118.756 119.800 -0.065 0.000 2.242 95 Q HA -0.276 4.064 4.340 0.000 0.000 0.211 95 Q C 2.315 178.340 176.000 0.042 0.000 0.992 95 Q CA 2.048 57.837 55.803 -0.024 0.000 0.889 95 Q CB -0.236 28.459 28.738 -0.071 0.000 0.913 95 Q HN 0.674 nan 8.270 nan 0.000 0.422 96 R N -0.565 119.972 120.500 0.061 0.000 2.057 96 R HA -0.142 4.198 4.340 0.000 0.000 0.229 96 R C 1.835 178.273 176.300 0.231 0.000 1.136 96 R CA 1.117 57.284 56.100 0.113 0.000 0.952 96 R CB -0.148 30.216 30.300 0.108 0.000 0.848 96 R HN 0.221 nan 8.270 nan 0.000 0.430 97 Y N 1.423 121.769 120.300 0.077 0.000 2.298 97 Y HA -0.197 4.353 4.550 -0.000 0.000 0.287 97 Y C 2.163 178.107 175.900 0.072 0.000 1.164 97 Y CA 1.154 59.335 58.100 0.134 0.000 1.229 97 Y CB -0.337 38.272 38.460 0.249 0.000 0.977 97 Y HN 0.109 nan 8.280 nan 0.000 0.538 98 K N 0.002 120.511 120.400 0.181 0.000 2.283 98 K HA -0.097 4.223 4.320 0.000 0.000 0.202 98 K C 1.487 177.955 176.600 -0.221 0.000 1.048 98 K CA 0.828 56.950 56.287 -0.275 0.000 0.948 98 K CB -0.160 32.288 32.500 -0.087 0.000 0.742 98 K HN 0.323 nan 8.250 nan 0.000 0.458 99 L N 0.414 121.592 121.223 -0.074 0.000 2.554 99 L HA 0.043 4.383 4.340 0.000 0.000 0.225 99 L C 1.790 178.619 176.870 -0.069 0.000 1.104 99 L CA 0.011 54.810 54.840 -0.069 0.000 0.866 99 L CB 0.033 42.075 42.059 -0.029 0.000 1.047 99 L HN 0.140 nan 8.230 nan 0.000 0.468 100 L N -0.290 120.893 121.223 -0.066 0.000 2.162 100 L HA -0.060 4.280 4.340 0.000 0.000 0.205 100 L C 2.568 179.366 176.870 -0.120 0.000 1.086 100 L CA 0.691 55.477 54.840 -0.089 0.000 0.778 100 L CB -0.332 41.652 42.059 -0.125 0.000 0.928 100 L HN 0.188 nan 8.230 nan 0.000 0.446 101 V N -2.304 117.519 119.914 -0.152 0.000 2.515 101 V HA -0.097 4.023 4.120 0.000 0.000 0.250 101 V C 2.663 178.681 176.094 -0.126 0.000 1.058 101 V CA 1.324 63.539 62.300 -0.142 0.000 1.064 101 V CB -1.365 30.347 31.823 -0.185 0.000 0.675 101 V HN 0.299 nan 8.190 nan 0.000 0.461 102 A N 0.206 122.941 122.820 -0.141 0.000 2.084 102 A HA -0.199 4.121 4.320 0.000 0.000 0.221 102 A C 1.574 179.113 177.584 -0.074 0.000 1.161 102 A CA 2.042 54.015 52.037 -0.107 0.000 0.653 102 A CB -0.519 18.419 19.000 -0.103 0.000 0.802 102 A HN 0.646 nan 8.150 nan 0.000 0.457 103 D N -0.965 119.393 120.400 -0.071 0.000 2.623 103 D HA 0.168 4.808 4.640 0.000 0.000 0.252 103 D C 0.043 176.311 176.300 -0.054 0.000 1.294 103 D CA -0.007 53.961 54.000 -0.054 0.000 0.824 103 D CB 0.413 41.185 40.800 -0.046 0.000 1.070 103 D HN 0.298 nan 8.370 nan 0.000 0.487 104 Q N -0.812 118.952 119.800 -0.060 0.000 2.264 104 Q HA -0.298 4.042 4.340 0.000 0.000 0.207 104 Q C 1.416 177.378 176.000 -0.063 0.000 0.702 104 Q CA 1.155 56.925 55.803 -0.055 0.000 1.411 104 Q CB -2.115 26.599 28.738 -0.040 0.000 1.717 104 Q HN 0.458 nan 8.270 nan 0.000 0.683 105 A N 0.088 122.864 122.820 -0.073 0.000 2.131 105 A HA 0.151 4.471 4.320 0.000 0.000 0.220 105 A C 1.115 178.630 177.584 -0.116 0.000 1.158 105 A CA 1.503 53.492 52.037 -0.080 0.000 0.665 105 A CB 0.308 19.263 19.000 -0.075 0.000 0.795 105 A HN 0.340 nan 8.150 nan 0.000 0.460 106 V N -0.385 119.446 119.914 -0.138 0.000 2.969 106 V HA 0.480 4.600 4.120 0.000 0.000 0.304 106 V C 0.031 176.057 176.094 -0.113 0.000 1.192 106 V CA -0.289 61.902 62.300 -0.183 0.000 0.962 106 V CB 2.147 33.741 31.823 -0.383 0.000 1.045 106 V HN 0.598 nan 8.190 nan 0.000 0.428 107 S N 4.827 120.479 115.700 -0.079 0.000 2.573 107 S HA 0.216 4.686 4.470 0.000 0.000 0.277 107 S C 0.886 175.495 174.600 0.015 0.000 1.346 107 S CA 0.184 58.368 58.200 -0.026 0.000 1.034 107 S CB 0.749 63.943 63.200 -0.011 0.000 0.879 107 S HN 0.835 nan 8.310 nan 0.000 0.528 108 K N 0.460 120.883 120.400 0.039 0.000 2.209 108 K HA -0.167 4.153 4.320 0.000 0.000 0.204 108 K C 2.286 178.955 176.600 0.116 0.000 1.048 108 K CA 1.381 57.725 56.287 0.096 0.000 0.940 108 K CB -0.225 32.318 32.500 0.073 0.000 0.729 108 K HN 0.682 nan 8.250 nan 0.000 0.451 109 Q N 1.627 121.468 119.800 0.069 0.000 2.020 109 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 109 Q C 1.840 177.886 176.000 0.077 0.000 0.982 109 Q CA 1.788 57.627 55.803 0.059 0.000 0.838 109 Q CB -0.116 28.645 28.738 0.039 0.000 0.899 109 Q HN 0.301 nan 8.270 nan 0.000 0.423 110 Q N -1.255 118.594 119.800 0.082 0.000 2.030 110 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 110 Q C 1.957 178.104 176.000 0.246 0.000 0.986 110 Q CA 1.772 57.657 55.803 0.136 0.000 0.843 110 Q CB -0.478 28.279 28.738 0.031 0.000 0.904 110 Q HN 0.532 nan 8.270 nan 0.000 0.420 111 Y N 0.934 121.307 120.300 0.121 0.000 2.256 111 Y HA -0.257 4.293 4.550 0.000 0.000 0.288 111 Y C 2.013 178.000 175.900 0.144 0.000 1.155 111 Y CA 1.113 59.329 58.100 0.193 0.000 1.203 111 Y CB -0.447 38.064 38.460 0.086 0.000 0.980 111 Y HN 0.106 nan 8.280 nan 0.000 0.530 112 A N 0.401 123.188 122.820 -0.055 0.000 1.835 112 A HA -0.196 4.124 4.320 0.000 0.000 0.215 112 A C 2.077 179.587 177.584 -0.124 0.000 1.199 112 A CA 1.884 53.842 52.037 -0.132 0.000 0.615 112 A CB -1.057 17.942 19.000 -0.001 0.000 0.838 112 A HN 0.525 nan 8.150 nan 0.000 0.444 113 D N 0.270 120.654 120.400 -0.027 0.000 2.172 113 D HA -0.186 4.454 4.640 0.000 0.000 0.196 113 D C 2.164 178.440 176.300 -0.041 0.000 0.999 113 D CA 1.629 55.622 54.000 -0.012 0.000 0.856 113 D CB -0.427 40.393 40.800 0.034 0.000 0.934 113 D HN 0.455 nan 8.370 nan 0.000 0.453 114 A N 1.619 124.407 122.820 -0.052 0.000 1.828 114 A HA -0.221 4.099 4.320 0.000 0.000 0.215 114 A C 2.028 179.532 177.584 -0.134 0.000 1.203 114 A CA 1.586 53.557 52.037 -0.109 0.000 0.614 114 A CB -0.929 18.018 19.000 -0.089 0.000 0.844 114 A HN 0.185 nan 8.150 nan 0.000 0.445 115 N N 0.522 119.043 118.700 -0.297 0.000 2.334 115 N HA -0.174 4.566 4.740 0.000 0.000 0.187 115 N C 1.763 177.259 175.510 -0.023 0.000 1.016 115 N CA 1.461 54.397 53.050 -0.189 0.000 0.879 115 N CB -0.257 37.968 38.487 -0.436 0.000 0.965 115 N HN 0.429 nan 8.380 nan 0.000 0.438 116 A N 0.859 123.638 122.820 -0.069 0.000 1.845 116 A HA 0.027 4.347 4.320 0.000 0.000 0.215 116 A C 2.458 180.033 177.584 -0.015 0.000 1.195 116 A CA 1.930 53.948 52.037 -0.032 0.000 0.616 116 A CB -1.116 17.862 19.000 -0.036 0.000 0.832 116 A HN 0.395 nan 8.150 nan 0.000 0.443 117 A N -1.445 121.368 122.820 -0.012 0.000 1.902 117 A HA -0.134 4.186 4.320 0.000 0.000 0.217 117 A C 2.141 179.729 177.584 0.006 0.000 1.181 117 A CA 1.823 53.854 52.037 -0.010 0.000 0.623 117 A CB -0.934 18.058 19.000 -0.014 0.000 0.818 117 A HN 0.835 nan 8.150 nan 0.000 0.443 118 Y N 0.736 120.992 120.300 -0.073 0.000 2.114 118 Y HA -0.238 4.312 4.550 -0.000 0.000 0.282 118 Y C 1.880 177.757 175.900 -0.039 0.000 1.165 118 Y CA 1.996 60.061 58.100 -0.058 0.000 1.148 118 Y CB -0.449 37.974 38.460 -0.062 0.000 0.972 118 Y HN 0.228 nan 8.280 nan 0.000 0.504 119 L N -0.048 121.036 121.223 -0.231 0.000 2.056 119 L HA -0.257 4.083 4.340 0.000 0.000 0.207 119 L C 2.609 179.346 176.870 -0.221 0.000 1.078 119 L CA 1.679 56.342 54.840 -0.296 0.000 0.749 119 L CB -0.726 41.276 42.059 -0.096 0.000 0.901 119 L HN 0.300 nan 8.230 nan 0.000 0.433 120 Q N -0.429 119.293 119.800 -0.130 0.000 2.061 120 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 120 Q C 2.407 178.344 176.000 -0.106 0.000 0.984 120 Q CA 1.923 57.672 55.803 -0.090 0.000 0.846 120 Q CB -0.198 28.507 28.738 -0.054 0.000 0.902 120 Q HN 0.459 nan 8.270 nan 0.000 0.421 121 S N 1.117 116.739 115.700 -0.130 0.000 2.354 121 S HA -0.201 4.269 4.470 0.000 0.000 0.219 121 S C 1.807 176.318 174.600 -0.148 0.000 1.035 121 S CA 1.356 59.486 58.200 -0.117 0.000 1.037 121 S CB -0.342 62.798 63.200 -0.100 0.000 0.956 121 S HN 0.290 nan 8.310 nan 0.000 0.428 122 K N 1.262 121.497 120.400 -0.275 0.000 2.144 122 K HA -0.240 4.080 4.320 0.000 0.000 0.209 122 K C 2.091 178.610 176.600 -0.135 0.000 1.047 122 K CA 1.392 57.528 56.287 -0.251 0.000 0.927 122 K CB -0.376 31.854 32.500 -0.450 0.000 0.716 122 K HN 0.338 nan 8.250 nan 0.000 0.454 123 A N 0.752 123.496 122.820 -0.127 0.000 1.845 123 A HA -0.099 4.221 4.320 0.000 0.000 0.215 123 A C 2.359 179.926 177.584 -0.029 0.000 1.195 123 A CA 1.937 53.933 52.037 -0.067 0.000 0.616 123 A CB -1.110 17.853 19.000 -0.062 0.000 0.832 123 A HN 0.474 nan 8.150 nan 0.000 0.443 124 A N -0.565 122.238 122.820 -0.029 0.000 1.892 124 A HA -0.101 4.219 4.320 0.000 0.000 0.218 124 A C 2.262 179.868 177.584 0.037 0.000 1.188 124 A CA 2.144 54.183 52.037 0.004 0.000 0.631 124 A CB -1.168 17.828 19.000 -0.005 0.000 0.822 124 A HN 0.462 nan 8.150 nan 0.000 0.447 125 V N 0.037 119.966 119.914 0.024 0.000 2.287 125 V HA -0.272 3.848 4.120 0.000 0.000 0.248 125 V C 2.645 178.824 176.094 0.142 0.000 1.053 125 V CA 2.519 64.868 62.300 0.081 0.000 1.027 125 V CB -0.787 31.052 31.823 0.027 0.000 0.646 125 V HN 0.737 nan 8.190 nan 0.000 0.447 126 E N 0.332 120.575 120.200 0.070 0.000 2.118 126 E HA -0.280 4.070 4.350 0.000 0.000 0.195 126 E C 2.121 178.750 176.600 0.049 0.000 0.992 126 E CA 1.831 58.264 56.400 0.055 0.000 0.804 126 E CB -0.363 29.347 29.700 0.017 0.000 0.741 126 E HN 0.599 nan 8.360 nan 0.000 0.458 127 Q N -0.269 119.562 119.800 0.052 0.000 2.123 127 Q HA 0.067 4.407 4.340 0.000 0.000 0.199 127 Q C 1.916 177.960 176.000 0.074 0.000 0.966 127 Q CA 1.808 57.644 55.803 0.054 0.000 0.845 127 Q CB -0.551 28.216 28.738 0.049 0.000 0.907 127 Q HN 0.314 nan 8.270 nan 0.000 0.439 128 A N 0.595 123.488 122.820 0.122 0.000 1.877 128 A HA -0.194 4.126 4.320 0.000 0.000 0.216 128 A C 2.156 179.777 177.584 0.063 0.000 1.186 128 A CA 1.571 53.715 52.037 0.179 0.000 0.620 128 A CB -0.690 18.504 19.000 0.324 0.000 0.822 128 A HN 0.417 nan 8.150 nan 0.000 0.443 129 R N -0.136 120.372 120.500 0.014 0.000 2.096 129 R HA -0.165 4.175 4.340 0.000 0.000 0.240 129 R C 1.994 178.151 176.300 -0.237 0.000 1.139 129 R CA 2.097 58.012 56.100 -0.308 0.000 0.952 129 R CB -0.491 29.728 30.300 -0.135 0.000 0.854 129 R HN 0.578 nan 8.270 nan 0.000 0.436 130 I N 1.187 121.686 120.570 -0.118 0.000 2.163 130 I HA -0.316 3.854 4.170 0.000 0.000 0.243 130 I C 1.940 178.012 176.117 -0.075 0.000 1.085 130 I CA 1.263 62.488 61.300 -0.125 0.000 1.347 130 I CB -0.548 37.450 38.000 -0.003 0.000 1.044 130 I HN 0.273 nan 8.210 nan 0.000 0.408 131 N N 0.831 119.521 118.700 -0.016 0.000 2.166 131 N HA -0.168 4.572 4.740 0.000 0.000 0.186 131 N C 1.838 177.169 175.510 -0.299 0.000 1.019 131 N CA 1.137 54.128 53.050 -0.099 0.000 0.856 131 N CB -0.440 37.974 38.487 -0.122 0.000 0.993 131 N HN 0.205 nan 8.380 nan 0.000 0.426 132 L N 1.992 123.079 121.223 -0.228 0.000 2.017 132 L HA -0.072 4.268 4.340 0.000 0.000 0.208 132 L C 2.349 179.096 176.870 -0.206 0.000 1.073 132 L CA 1.571 56.288 54.840 -0.205 0.000 0.745 132 L CB -0.783 41.142 42.059 -0.222 0.000 0.894 132 L HN 0.053 nan 8.230 nan 0.000 0.432 133 R N -1.796 118.552 120.500 -0.254 0.000 2.117 133 R HA -0.241 4.099 4.340 0.000 0.000 0.243 133 R C 2.101 178.258 176.300 -0.238 0.000 1.143 133 R CA 1.866 57.801 56.100 -0.276 0.000 0.968 133 R CB -0.409 29.660 30.300 -0.386 0.000 0.863 133 R HN 0.421 nan 8.270 nan 0.000 0.444 134 Y N 0.251 120.445 120.300 -0.176 0.000 2.616 134 Y HA -0.083 4.467 4.550 0.000 0.000 0.296 134 Y C 2.235 178.048 175.900 -0.145 0.000 1.154 134 Y CA 1.384 59.392 58.100 -0.153 0.000 1.325 134 Y CB -0.244 38.110 38.460 -0.176 0.000 1.007 134 Y HN 0.221 nan 8.280 nan 0.000 0.542 135 T N -2.411 112.122 114.554 -0.036 0.000 3.155 135 T HA -0.074 4.276 4.350 0.000 0.000 0.264 135 T C 0.554 175.283 174.700 0.048 0.000 1.160 135 T CA 0.455 62.551 62.100 -0.006 0.000 1.075 135 T CB -0.342 68.533 68.868 0.011 0.000 0.921 135 T HN 0.147 nan 8.240 nan 0.000 0.533 136 K N 1.957 122.382 120.400 0.043 0.000 2.478 136 K HA 0.482 4.802 4.320 0.000 0.000 0.236 136 K C -0.867 175.789 176.600 0.093 0.000 1.021 136 K CA -0.590 55.730 56.287 0.057 0.000 1.010 136 K CB 1.794 34.300 32.500 0.009 0.000 1.331 136 K HN 0.077 nan 8.250 nan 0.000 0.470 137 V N 4.259 124.258 119.914 0.142 0.000 2.740 137 V HA 0.142 4.262 4.120 0.000 0.000 0.303 137 V C 0.537 176.710 176.094 0.131 0.000 1.054 137 V CA -0.034 62.365 62.300 0.165 0.000 1.106 137 V CB 0.212 32.171 31.823 0.226 0.000 0.957 137 V HN 0.561 nan 8.190 nan 0.000 0.486 138 L N 2.259 123.544 121.223 0.104 0.000 2.256 138 L HA 0.541 4.881 4.340 0.000 0.000 0.261 138 L C 0.245 177.131 176.870 0.026 0.000 1.022 138 L CA -0.647 54.224 54.840 0.053 0.000 0.828 138 L CB 1.977 44.056 42.059 0.034 0.000 1.374 138 L HN 0.587 nan 8.230 nan 0.000 0.436 139 S N 1.584 117.278 115.700 -0.009 0.000 2.448 139 S HA 0.238 4.708 4.470 0.000 0.000 0.279 139 S C -1.387 173.202 174.600 -0.019 0.000 1.195 139 S CA -1.460 56.717 58.200 -0.037 0.000 1.051 139 S CB 0.806 63.970 63.200 -0.059 0.000 0.948 139 S HN 0.389 nan 8.310 nan 0.000 0.493 140 P HA -0.028 nan 4.420 nan 0.000 0.216 140 P C 0.596 177.887 177.300 -0.015 0.000 1.153 140 P CA 1.155 64.248 63.100 -0.011 0.000 0.848 140 P CB -0.164 31.527 31.700 -0.016 0.000 0.787 141 I N -5.218 115.338 120.570 -0.024 0.000 3.516 141 I HA 0.538 4.708 4.170 0.000 0.000 0.302 141 I C -0.745 175.359 176.117 -0.021 0.000 1.143 141 I CA -1.388 59.901 61.300 -0.018 0.000 1.003 141 I CB 1.794 39.783 38.000 -0.019 0.000 1.347 141 I HN -0.392 nan 8.210 nan 0.000 0.486 142 S N 0.041 115.736 115.700 -0.008 0.000 2.525 142 S HA 0.894 5.364 4.470 0.000 0.000 0.290 142 S C -0.021 174.574 174.600 -0.008 0.000 1.152 142 S CA 0.009 58.203 58.200 -0.009 0.000 1.072 142 S CB 1.301 64.502 63.200 0.002 0.000 1.027 142 S HN 1.176 nan 8.310 nan 0.000 0.500 143 G N 1.465 110.254 108.800 -0.019 0.000 2.323 143 G HA2 0.390 4.350 3.960 0.000 0.000 0.291 143 G HA3 0.390 4.350 3.960 0.000 0.000 0.291 143 G C -1.735 173.150 174.900 -0.025 0.000 1.278 143 G CA -1.068 44.023 45.100 -0.016 0.000 0.860 143 G HN 0.674 nan 8.290 nan 0.000 0.504 144 R N 0.008 120.497 120.500 -0.019 0.000 2.229 144 R HA 0.690 5.030 4.340 0.000 0.000 0.332 144 R C -0.437 175.847 176.300 -0.027 0.000 0.989 144 R CA -0.622 55.469 56.100 -0.015 0.000 0.842 144 R CB 0.807 31.106 30.300 -0.001 0.000 1.119 144 R HN 0.634 nan 8.270 nan 0.000 0.456 145 I N 3.952 124.496 120.570 -0.043 0.000 2.499 145 I HA 0.554 4.724 4.170 0.000 0.000 0.296 145 I C 0.083 176.225 176.117 0.041 0.000 0.992 145 I CA -0.102 61.156 61.300 -0.070 0.000 1.297 145 I CB 1.524 39.358 38.000 -0.277 0.000 1.410 145 I HN 0.844 nan 8.210 nan 0.000 0.507 146 G N 5.684 114.529 108.800 0.075 0.000 3.175 146 G HA2 0.436 4.396 3.960 0.000 0.000 0.153 146 G HA3 0.436 4.396 3.960 0.000 0.000 0.153 146 G C -0.716 174.305 174.900 0.202 0.000 1.216 146 G CA -0.993 44.179 45.100 0.121 0.000 0.943 146 G HN 0.600 nan 8.290 nan 0.000 0.611 147 R N 0.029 120.612 120.500 0.138 0.000 2.638 147 R HA 0.274 4.614 4.340 0.000 0.000 0.268 147 R C 0.078 176.501 176.300 0.206 0.000 1.006 147 R CA 0.276 56.457 56.100 0.135 0.000 1.088 147 R CB 0.576 30.925 30.300 0.082 0.000 0.950 147 R HN 0.304 nan 8.270 nan 0.000 0.419 148 S N 1.714 117.543 115.700 0.215 0.000 2.422 148 S HA 0.311 4.781 4.470 0.000 0.000 0.298 148 S C 1.089 175.802 174.600 0.187 0.000 1.118 148 S CA -0.271 58.118 58.200 0.316 0.000 1.083 148 S CB 1.306 64.682 63.200 0.294 0.000 0.971 148 S HN 0.672 nan 8.310 nan 0.000 0.478 149 A N 5.594 128.512 122.820 0.163 0.000 1.873 149 A HA 0.129 4.449 4.320 0.000 0.000 0.215 149 A C 0.876 178.504 177.584 0.073 0.000 1.186 149 A CA 1.018 53.108 52.037 0.089 0.000 0.616 149 A CB -0.685 18.352 19.000 0.061 0.000 0.823 149 A HN 0.719 nan 8.150 nan 0.000 0.442 150 V N 0.981 120.942 119.914 0.079 0.000 2.686 150 V HA 0.370 4.490 4.120 0.000 0.000 0.295 150 V C 0.873 177.022 176.094 0.092 0.000 1.055 150 V CA 0.185 62.508 62.300 0.038 0.000 1.050 150 V CB 0.934 32.717 31.823 -0.066 0.000 0.984 150 V HN 0.598 nan 8.190 nan 0.000 0.482 151 T N 1.984 116.573 114.554 0.058 0.000 2.944 151 T HA 0.363 4.713 4.350 0.000 0.000 0.284 151 T C -0.057 174.683 174.700 0.067 0.000 1.010 151 T CA -0.850 61.285 62.100 0.058 0.000 1.025 151 T CB 1.173 70.058 68.868 0.030 0.000 1.079 151 T HN 0.687 nan 8.240 nan 0.000 0.516 152 E N 0.490 120.723 120.200 0.054 0.000 2.452 152 E HA 0.266 4.616 4.350 0.000 0.000 0.261 152 E C 1.323 177.948 176.600 0.041 0.000 0.987 152 E CA 1.150 57.583 56.400 0.055 0.000 0.926 152 E CB 0.280 29.994 29.700 0.024 0.000 0.934 152 E HN 1.157 nan 8.360 nan 0.000 0.452 153 G N 1.900 110.728 108.800 0.046 0.000 2.155 153 G HA2 -0.308 3.652 3.960 0.000 0.000 0.257 153 G HA3 -0.308 3.652 3.960 0.000 0.000 0.257 153 G C 0.456 175.369 174.900 0.022 0.000 0.983 153 G CA 0.328 45.447 45.100 0.032 0.000 0.676 153 G HN 0.790 nan 8.290 nan 0.000 0.528 154 A N -0.883 121.949 122.820 0.020 0.000 2.259 154 A HA 0.814 5.134 4.320 0.000 0.000 0.278 154 A C 0.209 177.793 177.584 -0.001 0.000 1.107 154 A CA 0.132 52.173 52.037 0.007 0.000 0.828 154 A CB 0.807 19.808 19.000 0.002 0.000 1.111 154 A HN 1.525 nan 8.150 nan 0.000 0.498 155 L N 1.158 122.377 121.223 -0.007 0.000 2.272 155 L HA 0.611 4.951 4.340 0.000 0.000 0.289 155 L C -0.327 176.530 176.870 -0.021 0.000 1.032 155 L CA -0.381 54.453 54.840 -0.008 0.000 0.810 155 L CB 1.133 43.188 42.059 -0.006 0.000 1.205 155 L HN 0.696 nan 8.230 nan 0.000 0.422 156 V N 1.836 121.736 119.914 -0.024 0.000 2.628 156 V HA 0.916 5.036 4.120 0.000 0.000 0.306 156 V C -0.089 175.992 176.094 -0.023 0.000 1.045 156 V CA 0.018 62.293 62.300 -0.041 0.000 0.905 156 V CB 1.405 33.180 31.823 -0.080 0.000 0.997 156 V HN 0.934 nan 8.190 nan 0.000 0.436 157 T N 0.489 115.025 114.554 -0.030 0.000 2.829 157 T HA 0.429 4.779 4.350 0.000 0.000 0.280 157 T C -0.108 174.568 174.700 -0.039 0.000 0.999 157 T CA -0.615 61.473 62.100 -0.021 0.000 0.983 157 T CB 1.476 70.334 68.868 -0.017 0.000 0.968 157 T HN 1.000 nan 8.240 nan 0.000 0.446 158 N N 1.471 120.147 118.700 -0.039 0.000 2.356 158 N HA 0.144 4.884 4.740 0.000 0.000 0.252 158 N C 1.529 177.003 175.510 -0.060 0.000 1.241 158 N CA 1.908 54.917 53.050 -0.068 0.000 0.861 158 N CB 0.030 38.475 38.487 -0.071 0.000 1.075 158 N HN 1.411 nan 8.380 nan 0.000 0.461 159 G N 2.115 110.872 108.800 -0.071 0.000 2.168 159 G HA2 -0.307 3.653 3.960 0.000 0.000 0.257 159 G HA3 -0.307 3.653 3.960 0.000 0.000 0.257 159 G C 0.264 175.137 174.900 -0.045 0.000 0.997 159 G CA 0.850 45.916 45.100 -0.057 0.000 0.708 159 G HN 0.978 nan 8.290 nan 0.000 0.520 160 Q N -0.800 118.972 119.800 -0.046 0.000 2.474 160 Q HA 0.646 4.986 4.340 0.000 0.000 0.256 160 Q C 1.647 177.626 176.000 -0.035 0.000 1.048 160 Q CA 0.444 56.225 55.803 -0.037 0.000 0.922 160 Q CB 0.774 29.489 28.738 -0.040 0.000 1.288 160 Q HN 0.832 nan 8.270 nan 0.000 0.484 161 A N 3.126 125.930 122.820 -0.028 0.000 1.832 161 A HA -0.138 4.182 4.320 0.000 0.000 0.214 161 A C 0.498 178.068 177.584 -0.023 0.000 1.200 161 A CA 1.245 53.267 52.037 -0.024 0.000 0.610 161 A CB -0.893 18.096 19.000 -0.018 0.000 0.842 161 A HN 0.909 nan 8.150 nan 0.000 0.444 162 N N 0.579 119.266 118.700 -0.021 0.000 2.452 162 N HA 0.418 5.158 4.740 0.000 0.000 0.266 162 N C -0.058 175.437 175.510 -0.024 0.000 1.209 162 N CA -0.088 52.951 53.050 -0.018 0.000 0.929 162 N CB 0.755 39.235 38.487 -0.012 0.000 1.063 162 N HN 0.572 nan 8.380 nan 0.000 0.472 163 A N 2.929 125.737 122.820 -0.019 0.000 2.386 163 A HA 0.061 4.381 4.320 0.000 0.000 0.246 163 A C 1.307 178.881 177.584 -0.017 0.000 1.089 163 A CA 0.035 52.059 52.037 -0.022 0.000 0.790 163 A CB 0.342 19.335 19.000 -0.012 0.000 1.042 163 A HN 0.752 nan 8.150 nan 0.000 0.497 164 M N 0.308 119.890 119.600 -0.030 0.000 2.134 164 M HA 0.156 4.636 4.480 0.000 0.000 0.262 164 M C 0.858 177.223 176.300 0.108 0.000 1.076 164 M CA 1.820 57.102 55.300 -0.029 0.000 1.143 164 M CB -0.276 32.209 32.600 -0.191 0.000 1.346 164 M HN 0.842 nan 8.290 nan 0.000 0.421 165 A N -0.347 122.544 122.820 0.119 0.000 2.574 165 A HA 0.608 4.928 4.320 0.000 0.000 0.297 165 A C -0.850 176.757 177.584 0.039 0.000 1.062 165 A CA -0.675 51.440 52.037 0.129 0.000 0.686 165 A CB 1.165 20.288 19.000 0.204 0.000 1.285 165 A HN 0.154 nan 8.150 nan 0.000 0.403 166 T N 0.931 115.499 114.554 0.022 0.000 2.859 166 T HA 0.589 4.939 4.350 0.000 0.000 0.281 166 T C -0.734 173.948 174.700 -0.030 0.000 1.005 166 T CA -0.370 61.727 62.100 -0.006 0.000 1.025 166 T CB 1.399 70.269 68.868 0.003 0.000 0.977 166 T HN 0.680 nan 8.240 nan 0.000 0.458 167 V N 4.100 123.988 119.914 -0.043 0.000 2.380 167 V HA 0.295 4.415 4.120 0.000 0.000 0.286 167 V C -0.185 175.888 176.094 -0.034 0.000 1.015 167 V CA -0.837 61.431 62.300 -0.054 0.000 0.834 167 V CB 1.237 33.010 31.823 -0.083 0.000 1.009 167 V HN 0.841 nan 8.190 nan 0.000 0.428 168 Q N 2.983 122.769 119.800 -0.022 0.000 2.227 168 Q HA 0.561 4.901 4.340 0.000 0.000 0.245 168 Q C -0.484 175.513 176.000 -0.004 0.000 0.926 168 Q CA -0.525 55.270 55.803 -0.013 0.000 0.895 168 Q CB 1.974 30.707 28.738 -0.007 0.000 1.230 168 Q HN 0.671 nan 8.270 nan 0.000 0.450 169 Q N 1.753 121.559 119.800 0.010 0.000 2.290 169 Q HA 0.277 4.617 4.340 0.000 0.000 0.259 169 Q C -0.307 175.717 176.000 0.041 0.000 0.941 169 Q CA -0.144 55.683 55.803 0.039 0.000 0.912 169 Q CB 0.771 29.567 28.738 0.097 0.000 1.244 169 Q HN 0.738 nan 8.270 nan 0.000 0.441 170 L N 2.194 123.426 121.223 0.015 0.000 2.638 170 L HA 0.378 4.718 4.340 0.000 0.000 0.232 170 L C -0.097 176.750 176.870 -0.039 0.000 1.099 170 L CA 0.058 54.894 54.840 -0.008 0.000 0.883 170 L CB 0.587 42.641 42.059 -0.008 0.000 1.136 170 L HN 0.550 nan 8.230 nan 0.000 0.492 171 D N 0.441 120.808 120.400 -0.055 0.000 2.575 171 D HA 0.351 4.991 4.640 0.000 0.000 0.250 171 D C -2.458 173.714 176.300 -0.212 0.000 1.279 171 D CA -1.470 52.462 54.000 -0.112 0.000 0.925 171 D CB 2.119 42.885 40.800 -0.056 0.000 1.261 171 D HN -0.199 nan 8.370 nan 0.000 0.567 172 P HA 0.346 nan 4.420 nan 0.000 0.275 172 P C -0.733 176.342 177.300 -0.375 0.000 1.270 172 P CA -0.523 62.282 63.100 -0.492 0.000 0.791 172 P CB 0.678 31.882 31.700 -0.827 0.000 1.089 173 I N -0.648 119.778 120.570 -0.240 0.000 2.656 173 I HA 0.346 4.516 4.170 0.000 0.000 0.292 173 I C -1.141 174.965 176.117 -0.018 0.000 1.144 173 I CA -1.035 60.193 61.300 -0.121 0.000 1.038 173 I CB 1.126 39.094 38.000 -0.054 0.000 1.244 173 I HN 0.135 nan 8.210 nan 0.000 0.420 174 Y N 5.393 125.765 120.300 0.121 0.000 2.298 174 Y HA 0.522 5.072 4.550 -0.000 0.000 0.329 174 Y C 0.059 175.990 175.900 0.052 0.000 1.293 174 Y CA -0.730 57.422 58.100 0.087 0.000 1.388 174 Y CB 1.222 39.732 38.460 0.083 0.000 1.309 174 Y HN 0.219 nan 8.280 nan 0.000 0.544 175 V N 2.190 122.247 119.914 0.238 0.000 2.509 175 V HA 0.200 4.320 4.120 0.000 0.000 0.289 175 V C -1.255 174.865 176.094 0.044 0.000 1.026 175 V CA -1.161 61.216 62.300 0.129 0.000 0.872 175 V CB 1.380 33.318 31.823 0.192 0.000 1.017 175 V HN 0.579 nan 8.190 nan 0.000 0.436 176 D N 3.531 123.935 120.400 0.008 0.000 2.325 176 D HA 0.470 5.110 4.640 0.000 0.000 0.251 176 D C -0.277 176.006 176.300 -0.030 0.000 1.196 176 D CA 0.315 54.295 54.000 -0.034 0.000 0.866 176 D CB 1.739 42.514 40.800 -0.042 0.000 1.101 176 D HN 0.321 nan 8.370 nan 0.000 0.476 177 V N 2.637 122.528 119.914 -0.038 0.000 2.487 177 V HA 0.440 4.560 4.120 0.000 0.000 0.298 177 V C 0.188 176.269 176.094 -0.021 0.000 1.028 177 V CA -0.725 61.561 62.300 -0.024 0.000 0.860 177 V CB 2.079 33.888 31.823 -0.023 0.000 0.991 177 V HN 0.436 nan 8.190 nan 0.000 0.427 178 T N 5.284 119.833 114.554 -0.007 0.000 2.809 178 T HA 0.526 4.876 4.350 0.000 0.000 0.296 178 T C -0.545 174.163 174.700 0.012 0.000 1.015 178 T CA -0.550 61.550 62.100 -0.001 0.000 0.954 178 T CB 0.959 69.826 68.868 -0.001 0.000 0.950 178 T HN 0.563 nan 8.240 nan 0.000 0.450 179 Q N 2.494 122.306 119.800 0.019 0.000 2.387 179 Q HA 0.458 4.798 4.340 0.000 0.000 0.273 179 Q C -2.770 173.246 176.000 0.027 0.000 1.089 179 Q CA -2.829 52.991 55.803 0.029 0.000 0.824 179 Q CB 1.703 30.468 28.738 0.044 0.000 1.367 179 Q HN 0.273 nan 8.270 nan 0.000 0.443 180 P HA 0.048 nan 4.420 nan 0.000 0.265 180 P C 0.418 177.732 177.300 0.023 0.000 1.193 180 P CA 0.463 63.575 63.100 0.020 0.000 0.765 180 P CB 0.642 32.352 31.700 0.018 0.000 0.823 181 S N 2.169 117.880 115.700 0.018 0.000 2.406 181 S HA -0.293 4.177 4.470 0.000 0.000 0.242 181 S C 1.957 176.568 174.600 0.017 0.000 1.079 181 S CA 2.578 60.789 58.200 0.018 0.000 1.133 181 S CB -1.582 61.624 63.200 0.011 0.000 1.005 181 S HN 0.771 nan 8.310 nan 0.000 0.443 182 T N 1.543 116.104 114.554 0.012 0.000 2.570 182 T HA -0.222 4.128 4.350 0.000 0.000 0.266 182 T C 1.929 176.635 174.700 0.011 0.000 1.071 182 T CA 1.881 63.986 62.100 0.008 0.000 1.172 182 T CB -1.138 67.735 68.868 0.007 0.000 0.864 182 T HN 0.476 nan 8.240 nan 0.000 0.421 183 A N 1.966 124.799 122.820 0.021 0.000 1.940 183 A HA -0.080 4.240 4.320 0.000 0.000 0.221 183 A C 2.383 179.991 177.584 0.040 0.000 1.190 183 A CA 2.186 54.242 52.037 0.031 0.000 0.647 183 A CB -1.185 17.839 19.000 0.040 0.000 0.821 183 A HN 0.591 nan 8.150 nan 0.000 0.457 184 L N -0.321 120.931 121.223 0.049 0.000 1.956 184 L HA -0.193 4.147 4.340 0.000 0.000 0.216 184 L C 2.378 179.242 176.870 -0.010 0.000 1.073 184 L CA 2.308 57.190 54.840 0.070 0.000 0.762 184 L CB -0.744 41.359 42.059 0.073 0.000 0.889 184 L HN 0.420 nan 8.230 nan 0.000 0.433 185 L N -0.388 120.820 121.223 -0.024 0.000 2.043 185 L HA -0.248 4.092 4.340 0.000 0.000 0.212 185 L C 2.839 179.666 176.870 -0.072 0.000 1.075 185 L CA 1.721 56.526 54.840 -0.059 0.000 0.752 185 L CB -0.918 41.120 42.059 -0.035 0.000 0.891 185 L HN 0.396 nan 8.230 nan 0.000 0.432 186 R N 0.938 121.415 120.500 -0.039 0.000 2.103 186 R HA -0.192 4.148 4.340 0.000 0.000 0.242 186 R C 2.062 178.330 176.300 -0.054 0.000 1.142 186 R CA 1.897 57.977 56.100 -0.032 0.000 0.960 186 R CB -0.548 29.748 30.300 -0.006 0.000 0.858 186 R HN 0.411 nan 8.270 nan 0.000 0.439 187 L N -0.108 121.077 121.223 -0.063 0.000 2.102 187 L HA -0.012 4.328 4.340 0.000 0.000 0.202 187 L C 2.826 179.499 176.870 -0.328 0.000 1.076 187 L CA 0.921 55.701 54.840 -0.100 0.000 0.761 187 L CB -0.467 41.621 42.059 0.047 0.000 0.921 187 L HN 0.098 nan 8.230 nan 0.000 0.444 188 R N 0.140 120.367 120.500 -0.455 0.000 2.113 188 R HA -0.204 4.136 4.340 0.000 0.000 0.244 188 R C 2.429 178.534 176.300 -0.326 0.000 1.142 188 R CA 1.511 57.265 56.100 -0.578 0.000 0.953 188 R CB -0.494 29.584 30.300 -0.369 0.000 0.860 188 R HN 0.346 nan 8.270 nan 0.000 0.438 189 R N 1.040 121.423 120.500 -0.195 0.000 2.097 189 R HA -0.170 4.170 4.340 0.000 0.000 0.236 189 R C 2.199 178.432 176.300 -0.112 0.000 1.135 189 R CA 1.827 57.853 56.100 -0.123 0.000 0.934 189 R CB -0.350 29.902 30.300 -0.080 0.000 0.846 189 R HN 0.390 nan 8.270 nan 0.000 0.431 190 E N 0.502 120.641 120.200 -0.102 0.000 2.253 190 E HA -0.257 4.093 4.350 0.000 0.000 0.202 190 E C 1.868 178.427 176.600 -0.070 0.000 1.014 190 E CA 1.166 57.527 56.400 -0.066 0.000 0.823 190 E CB -0.169 29.507 29.700 -0.041 0.000 0.736 190 E HN 0.158 nan 8.360 nan 0.000 0.478 191 L N 0.618 121.761 121.223 -0.133 0.000 1.993 191 L HA -0.002 4.338 4.340 0.000 0.000 0.206 191 L C 1.956 178.786 176.870 -0.066 0.000 1.074 191 L CA 2.147 56.924 54.840 -0.105 0.000 0.746 191 L CB -0.603 41.324 42.059 -0.220 0.000 0.896 191 L HN -0.031 nan 8.230 nan 0.000 0.435 192 A N -1.727 121.042 122.820 -0.085 0.000 2.265 192 A HA 0.109 4.429 4.320 0.000 0.000 0.213 192 A C 2.135 179.695 177.584 -0.041 0.000 1.255 192 A CA 0.942 52.947 52.037 -0.053 0.000 0.862 192 A CB -0.705 18.261 19.000 -0.058 0.000 0.852 192 A HN 0.547 nan 8.150 nan 0.000 0.484 193 S N -1.867 113.808 115.700 -0.040 0.000 2.539 193 S HA 0.388 4.858 4.470 0.000 0.000 0.226 193 S C 1.450 176.040 174.600 -0.016 0.000 1.054 193 S CA 1.364 59.547 58.200 -0.028 0.000 0.910 193 S CB 0.069 63.250 63.200 -0.033 0.000 0.818 193 S HN 1.632 nan 8.310 nan 0.000 0.490 194 G N 1.228 110.021 108.800 -0.013 0.000 2.194 194 G HA2 -0.283 3.677 3.960 0.000 0.000 0.236 194 G HA3 -0.283 3.677 3.960 0.000 0.000 0.236 194 G C 0.634 175.536 174.900 0.002 0.000 0.987 194 G CA 0.556 45.655 45.100 -0.002 0.000 0.635 194 G HN 0.543 nan 8.290 nan 0.000 0.520 195 Q N -0.761 119.038 119.800 -0.002 0.000 2.436 195 Q HA 0.273 4.613 4.340 0.000 0.000 0.209 195 Q C 0.188 176.197 176.000 0.015 0.000 0.965 195 Q CA 0.607 56.412 55.803 0.004 0.000 0.910 195 Q CB -0.054 28.683 28.738 -0.002 0.000 0.980 195 Q HN 0.436 nan 8.270 nan 0.000 0.491 196 L N 0.920 122.154 121.223 0.018 0.000 2.365 196 L HA 0.255 4.595 4.340 0.000 0.000 0.273 196 L C -0.676 176.219 176.870 0.042 0.000 1.000 196 L CA -0.336 54.528 54.840 0.039 0.000 0.819 196 L CB 2.064 44.156 42.059 0.054 0.000 1.284 196 L HN -0.015 nan 8.230 nan 0.000 0.418 197 E N 3.005 123.234 120.200 0.047 0.000 1.896 197 E HA -0.027 4.323 4.350 0.000 0.000 0.276 197 E C 0.091 176.719 176.600 0.047 0.000 1.171 197 E CA -0.085 56.340 56.400 0.041 0.000 1.118 197 E CB -0.233 29.490 29.700 0.039 0.000 1.077 197 E HN 0.258 nan 8.360 nan 0.000 0.452 198 R N 2.114 122.641 120.500 0.046 0.000 2.770 198 R HA -0.125 4.215 4.340 0.000 0.000 0.361 198 R C 0.923 177.247 176.300 0.039 0.000 0.860 198 R CA 0.172 56.304 56.100 0.053 0.000 1.071 198 R CB 0.132 30.456 30.300 0.040 0.000 0.907 198 R HN 0.518 nan 8.270 nan 0.000 0.403 199 A N 3.755 126.598 122.820 0.037 0.000 2.019 199 A HA 0.090 4.410 4.320 0.000 0.000 0.219 199 A C 1.012 178.603 177.584 0.012 0.000 1.164 199 A CA 1.457 53.501 52.037 0.012 0.000 0.644 199 A CB -0.006 18.984 19.000 -0.016 0.000 0.805 199 A HN 0.891 nan 8.150 nan 0.000 0.449 200 G N -3.018 105.798 108.800 0.026 0.000 2.313 200 G HA2 0.360 4.320 3.960 0.000 0.000 0.296 200 G HA3 0.360 4.320 3.960 0.000 0.000 0.296 200 G C -0.433 174.490 174.900 0.037 0.000 1.356 200 G CA 0.070 45.184 45.100 0.024 0.000 0.833 200 G HN -0.019 nan 8.290 nan 0.000 0.552 201 D N -0.216 120.203 120.400 0.031 0.000 1.637 201 D HA -0.309 4.331 4.640 0.000 0.000 0.621 201 D C 1.002 177.334 176.300 0.053 0.000 0.674 201 D CA 2.238 56.259 54.000 0.035 0.000 1.736 201 D CB -0.218 40.601 40.800 0.032 0.000 0.266 201 D HN 0.576 nan 8.370 nan 0.000 0.267 202 N N 0.785 119.529 118.700 0.073 0.000 2.660 202 N HA 0.437 5.178 4.740 0.000 0.000 0.316 202 N C -1.292 174.345 175.510 0.211 0.000 1.774 202 N CA -0.068 53.057 53.050 0.125 0.000 0.946 202 N CB 0.390 38.942 38.487 0.109 0.000 1.322 202 N HN 0.355 nan 8.380 nan 0.000 0.492 203 A N 0.275 123.203 122.820 0.180 0.000 2.606 203 A HA 0.830 5.150 4.320 0.000 0.000 0.293 203 A C -1.590 176.080 177.584 0.143 0.000 1.082 203 A CA -0.611 51.514 52.037 0.146 0.000 0.685 203 A CB 1.451 20.444 19.000 -0.012 0.000 1.284 203 A HN 0.288 nan 8.150 nan 0.000 0.408 204 A N 0.857 123.747 122.820 0.116 0.000 2.374 204 A HA 0.724 5.044 4.320 0.000 0.000 0.317 204 A C -0.291 177.295 177.584 0.004 0.000 1.094 204 A CA -0.685 51.415 52.037 0.105 0.000 0.765 204 A CB 0.771 19.904 19.000 0.220 0.000 1.268 204 A HN 0.755 nan 8.150 nan 0.000 0.438 205 K N 0.405 120.810 120.400 0.009 0.000 2.414 205 K HA 0.403 4.723 4.320 0.000 0.000 0.272 205 K C -0.550 176.044 176.600 -0.010 0.000 0.993 205 K CA 0.212 56.489 56.287 -0.016 0.000 0.964 205 K CB 0.527 33.037 32.500 0.016 0.000 0.925 205 K HN 0.417 nan 8.250 nan 0.000 0.487 206 V N 0.438 120.331 119.914 -0.036 0.000 3.159 206 V HA 0.318 4.438 4.120 0.000 0.000 0.308 206 V C -0.488 175.730 176.094 0.207 0.000 1.190 206 V CA -1.006 61.314 62.300 0.034 0.000 1.037 206 V CB 2.165 33.955 31.823 -0.054 0.000 1.060 206 V HN 0.992 nan 8.190 nan 0.000 0.437 207 S N 1.219 117.093 115.700 0.291 0.000 2.689 207 S HA 0.927 5.397 4.470 0.000 0.000 0.306 207 S C -1.226 173.611 174.600 0.394 0.000 1.104 207 S CA -0.733 57.678 58.200 0.352 0.000 0.973 207 S CB 2.053 65.369 63.200 0.193 0.000 1.121 207 S HN 0.738 nan 8.310 nan 0.000 0.523 208 L N 1.071 122.403 121.223 0.181 0.000 2.439 208 L HA 0.591 4.931 4.340 0.000 0.000 0.270 208 L C -0.907 175.978 176.870 0.025 0.000 0.972 208 L CA -0.285 54.548 54.840 -0.012 0.000 0.836 208 L CB 1.831 43.534 42.059 -0.593 0.000 1.255 208 L HN 0.941 nan 8.230 nan 0.000 0.404 209 K N 5.825 126.272 120.400 0.078 0.000 2.339 209 K HA 0.578 4.898 4.320 0.000 0.000 0.264 209 K C -0.998 175.657 176.600 0.092 0.000 0.986 209 K CA -0.601 55.726 56.287 0.065 0.000 0.866 209 K CB 0.857 33.378 32.500 0.035 0.000 1.103 209 K HN 0.662 nan 8.250 nan 0.000 0.441 210 L N 3.276 124.534 121.223 0.059 0.000 2.472 210 L HA 0.083 4.423 4.340 0.000 0.000 0.260 210 L C 1.651 178.569 176.870 0.080 0.000 1.209 210 L CA -0.122 54.763 54.840 0.074 0.000 0.817 210 L CB 0.420 42.509 42.059 0.050 0.000 1.106 210 L HN 0.787 nan 8.230 nan 0.000 0.479 211 E N 0.797 121.061 120.200 0.108 0.000 2.130 211 E HA -0.276 4.074 4.350 0.000 0.000 0.196 211 E C 1.373 177.990 176.600 0.029 0.000 0.998 211 E CA 1.963 58.414 56.400 0.086 0.000 0.806 211 E CB -0.064 29.698 29.700 0.104 0.000 0.738 211 E HN 0.842 nan 8.360 nan 0.000 0.459 212 D N -1.453 118.964 120.400 0.028 0.000 2.312 212 D HA -0.043 4.597 4.640 0.000 0.000 0.211 212 D C 1.329 177.627 176.300 -0.003 0.000 0.964 212 D CA 1.108 55.114 54.000 0.010 0.000 0.877 212 D CB 0.192 41.001 40.800 0.014 0.000 0.924 212 D HN 0.258 nan 8.370 nan 0.000 0.515 213 G N -1.045 107.753 108.800 -0.003 0.000 2.255 213 G HA2 -0.231 3.729 3.960 0.000 0.000 0.196 213 G HA3 -0.231 3.729 3.960 0.000 0.000 0.196 213 G C 0.495 175.393 174.900 -0.003 0.000 0.998 213 G CA 0.015 45.104 45.100 -0.018 0.000 0.656 213 G HN 0.383 nan 8.290 nan 0.000 0.490 214 S N -0.130 115.576 115.700 0.010 0.000 2.564 214 S HA 0.373 4.843 4.470 0.000 0.000 0.263 214 S C 0.252 174.866 174.600 0.023 0.000 1.378 214 S CA 0.737 58.946 58.200 0.015 0.000 0.996 214 S CB 1.191 64.406 63.200 0.024 0.000 0.881 214 S HN 0.700 nan 8.310 nan 0.000 0.555 215 Q N 0.163 119.977 119.800 0.022 0.000 2.337 215 Q HA 0.381 4.721 4.340 0.000 0.000 0.270 215 Q C -1.822 174.203 176.000 0.041 0.000 1.043 215 Q CA -0.526 55.297 55.803 0.034 0.000 0.794 215 Q CB 0.894 29.645 28.738 0.020 0.000 1.281 215 Q HN 0.587 nan 8.270 nan 0.000 0.446 216 Y N 6.408 126.652 120.300 -0.092 0.000 2.531 216 Y HA 0.271 4.821 4.550 0.000 0.000 0.347 216 Y C -1.496 174.370 175.900 -0.057 0.000 1.024 216 Y CA -2.070 55.954 58.100 -0.127 0.000 1.306 216 Y CB 1.045 39.321 38.460 -0.306 0.000 1.149 216 Y HN 0.597 nan 8.280 nan 0.000 0.527 217 P HA -0.038 nan 4.420 nan 0.000 0.288 217 P C -0.890 176.282 177.300 -0.212 0.000 1.448 217 P CA 0.959 63.911 63.100 -0.247 0.000 0.764 217 P CB -0.104 31.448 31.700 -0.247 0.000 1.472 218 L N -1.411 119.740 121.223 -0.120 0.000 2.376 218 L HA 0.411 4.751 4.340 0.000 0.000 0.258 218 L C 0.513 177.586 176.870 0.338 0.000 1.013 218 L CA -1.360 53.539 54.840 0.099 0.000 0.822 218 L CB 2.142 44.272 42.059 0.118 0.000 1.388 218 L HN -0.247 nan 8.230 nan 0.000 0.413 219 E N 0.446 120.790 120.200 0.239 0.000 2.428 219 E HA 0.453 4.803 4.350 0.000 0.000 0.257 219 E C -0.240 176.493 176.600 0.221 0.000 1.197 219 E CA 0.367 56.889 56.400 0.203 0.000 0.974 219 E CB 0.982 30.733 29.700 0.084 0.000 0.976 219 E HN 0.660 nan 8.360 nan 0.000 0.463 220 G N 2.137 110.894 108.800 -0.072 0.000 2.575 220 G HA2 0.269 4.229 3.960 0.000 0.000 0.279 220 G HA3 0.269 4.229 3.960 0.000 0.000 0.279 220 G C -0.838 173.775 174.900 -0.478 0.000 1.460 220 G CA -0.697 43.977 45.100 -0.709 0.000 1.214 220 G HN 0.461 nan 8.290 nan 0.000 0.582 221 R N 1.228 121.514 120.500 -0.357 0.000 2.840 221 R HA 0.566 4.906 4.340 0.000 0.000 0.282 221 R C -0.723 175.408 176.300 -0.282 0.000 1.133 221 R CA -0.381 55.582 56.100 -0.227 0.000 1.208 221 R CB 0.548 30.760 30.300 -0.147 0.000 1.160 221 R HN 0.573 nan 8.270 nan 0.000 0.576 222 L N 2.055 123.133 121.223 -0.242 0.000 2.409 222 L HA 0.219 4.559 4.340 0.000 0.000 0.262 222 L C -1.426 175.158 176.870 -0.476 0.000 1.346 222 L CA -0.302 54.321 54.840 -0.362 0.000 0.848 222 L CB 0.765 42.578 42.059 -0.410 0.000 1.006 222 L HN 0.647 nan 8.230 nan 0.000 0.505 223 E N 1.697 121.725 120.200 -0.286 0.000 2.529 223 E HA 0.057 4.407 4.350 0.000 0.000 0.259 223 E C -1.001 175.411 176.600 -0.313 0.000 0.966 223 E CA 0.745 57.029 56.400 -0.193 0.000 0.937 223 E CB 0.285 29.932 29.700 -0.087 0.000 0.923 223 E HN 0.346 nan 8.360 nan 0.000 0.468 224 F N 3.479 123.415 119.950 -0.023 0.000 2.441 224 F HA 0.287 4.814 4.527 0.000 0.000 0.337 224 F C -0.214 175.572 175.800 -0.023 0.000 1.182 224 F CA -0.188 57.799 58.000 -0.023 0.000 1.279 224 F CB 0.430 39.420 39.000 -0.017 0.000 1.614 224 F HN 0.177 nan 8.300 nan 0.000 0.574 225 S N 1.239 116.979 115.700 0.067 0.000 2.775 225 S HA 0.086 4.556 4.470 0.000 0.000 0.277 225 S C -0.507 174.092 174.600 -0.001 0.000 1.156 225 S CA -0.887 57.336 58.200 0.037 0.000 1.081 225 S CB 1.179 64.386 63.200 0.012 0.000 1.054 225 S HN 0.427 nan 8.310 nan 0.000 0.482 226 E N 2.211 122.419 120.200 0.015 0.000 2.975 226 E HA -0.096 4.254 4.350 0.000 0.000 0.269 226 E C -0.344 176.235 176.600 -0.034 0.000 0.905 226 E CA 0.729 57.126 56.400 -0.005 0.000 0.967 226 E CB 0.398 30.100 29.700 0.003 0.000 0.925 226 E HN 0.455 nan 8.360 nan 0.000 0.507 227 V N 2.951 122.834 119.914 -0.051 0.000 3.199 227 V HA 0.177 4.297 4.120 0.000 0.000 0.331 227 V C -0.066 175.992 176.094 -0.061 0.000 1.446 227 V CA 0.195 62.451 62.300 -0.074 0.000 1.120 227 V CB 0.410 32.158 31.823 -0.125 0.000 1.051 227 V HN 0.558 nan 8.190 nan 0.000 0.495 228 S N 0.632 116.308 115.700 -0.041 0.000 2.675 228 S HA 0.430 4.900 4.470 0.000 0.000 0.297 228 S C -1.039 173.550 174.600 -0.019 0.000 1.035 228 S CA 0.140 58.321 58.200 -0.032 0.000 0.852 228 S CB 1.896 65.075 63.200 -0.036 0.000 1.051 228 S HN 0.809 nan 8.310 nan 0.000 0.451 229 V N 0.973 120.878 119.914 -0.015 0.000 2.575 229 V HA 0.517 4.637 4.120 0.000 0.000 0.281 229 V C -0.371 175.719 176.094 -0.007 0.000 1.087 229 V CA -0.623 61.671 62.300 -0.009 0.000 1.193 229 V CB 0.364 32.183 31.823 -0.008 0.000 1.426 229 V HN 0.784 nan 8.190 nan 0.000 0.623 230 D N 2.316 122.712 120.400 -0.007 0.000 2.412 230 D HA 0.120 4.760 4.640 0.000 0.000 0.257 230 D C 1.308 177.606 176.300 -0.002 0.000 1.217 230 D CA 0.442 54.438 54.000 -0.005 0.000 0.897 230 D CB 1.117 41.915 40.800 -0.004 0.000 1.132 230 D HN 0.493 nan 8.370 nan 0.000 0.493 231 E N 2.944 123.143 120.200 -0.002 0.000 1.992 231 E HA -0.134 4.216 4.350 0.000 0.000 0.202 231 E C 2.229 178.830 176.600 0.001 0.000 1.007 231 E CA 1.149 57.548 56.400 -0.001 0.000 0.857 231 E CB -1.013 28.686 29.700 -0.001 0.000 0.796 231 E HN 0.705 nan 8.360 nan 0.000 0.486 232 G N 1.123 109.924 108.800 0.001 0.000 2.740 232 G HA2 -0.430 3.530 3.960 0.000 0.000 0.224 232 G HA3 -0.430 3.530 3.960 0.000 0.000 0.224 232 G C 1.747 176.649 174.900 0.004 0.000 1.156 232 G CA 3.379 48.480 45.100 0.002 0.000 0.766 232 G HN 0.491 nan 8.290 nan 0.000 0.623 233 T N -1.704 112.852 114.554 0.004 0.000 2.674 233 T HA 0.229 4.579 4.350 0.000 0.000 0.265 233 T C 2.123 176.826 174.700 0.006 0.000 1.039 233 T CA 1.704 63.807 62.100 0.006 0.000 1.150 233 T CB -0.703 68.169 68.868 0.006 0.000 0.864 233 T HN 1.863 nan 8.240 nan 0.000 0.427 234 G N 0.348 109.151 108.800 0.005 0.000 2.140 234 G HA2 -0.122 3.838 3.960 0.000 0.000 0.211 234 G HA3 -0.122 3.838 3.960 0.000 0.000 0.211 234 G C 0.121 175.025 174.900 0.007 0.000 1.013 234 G CA 0.140 45.243 45.100 0.005 0.000 0.705 234 G HN 0.844 nan 8.290 nan 0.000 0.508 235 S N -2.137 113.567 115.700 0.007 0.000 2.795 235 S HA 0.904 5.374 4.470 0.000 0.000 0.308 235 S C -0.230 174.374 174.600 0.007 0.000 1.098 235 S CA -0.320 57.885 58.200 0.009 0.000 0.934 235 S CB 2.620 65.826 63.200 0.010 0.000 1.300 235 S HN 0.952 nan 8.310 nan 0.000 0.566 236 V N 0.985 120.904 119.914 0.008 0.000 2.969 236 V HA 0.488 4.608 4.120 0.000 0.000 0.304 236 V C -1.011 175.082 176.094 -0.002 0.000 1.192 236 V CA -0.706 61.597 62.300 0.004 0.000 0.962 236 V CB 2.269 34.100 31.823 0.014 0.000 1.045 236 V HN 0.909 nan 8.190 nan 0.000 0.428 237 T N 5.044 119.588 114.554 -0.017 0.000 2.824 237 T HA 0.783 5.133 4.350 0.000 0.000 0.280 237 T C -0.441 174.225 174.700 -0.055 0.000 0.995 237 T CA -0.231 61.848 62.100 -0.034 0.000 1.009 237 T CB 1.215 70.057 68.868 -0.043 0.000 0.955 237 T HN 0.413 nan 8.240 nan 0.000 0.452 238 I N 1.641 122.167 120.570 -0.073 0.000 2.892 238 I HA 0.544 4.714 4.170 0.000 0.000 0.306 238 I C 0.097 176.123 176.117 -0.152 0.000 1.078 238 I CA -1.238 59.991 61.300 -0.118 0.000 1.032 238 I CB 2.405 40.325 38.000 -0.134 0.000 1.229 238 I HN 0.312 nan 8.210 nan 0.000 0.435 239 R N 1.925 122.303 120.500 -0.203 0.000 2.720 239 R HA 0.830 5.170 4.340 0.000 0.000 0.272 239 R C -0.972 175.238 176.300 -0.149 0.000 0.991 239 R CA -0.849 55.128 56.100 -0.205 0.000 1.010 239 R CB 2.021 32.071 30.300 -0.417 0.000 1.141 239 R HN 0.712 nan 8.270 nan 0.000 0.494 240 A N 1.679 124.472 122.820 -0.044 0.000 2.375 240 A HA 0.334 4.654 4.320 0.000 0.000 0.291 240 A C -0.676 176.903 177.584 -0.008 0.000 1.160 240 A CA -0.630 51.345 52.037 -0.103 0.000 0.747 240 A CB 1.253 20.162 19.000 -0.150 0.000 1.170 240 A HN 0.442 nan 8.150 nan 0.000 0.458 241 V N 3.585 123.467 119.914 -0.054 0.000 2.341 241 V HA 0.132 4.252 4.120 0.000 0.000 0.248 241 V C -0.751 175.241 176.094 -0.170 0.000 1.107 241 V CA 0.424 62.701 62.300 -0.038 0.000 1.069 241 V CB -1.083 30.714 31.823 -0.043 0.000 1.177 241 V HN 0.632 nan 8.190 nan 0.000 0.492 242 F N 6.638 126.542 119.950 -0.076 0.000 2.334 242 F HA 0.443 4.970 4.527 -0.000 0.000 0.367 242 F C -1.929 173.804 175.800 -0.111 0.000 1.115 242 F CA -3.046 54.892 58.000 -0.103 0.000 1.116 242 F CB 1.377 40.253 39.000 -0.207 0.000 1.230 242 F HN 0.335 nan 8.300 nan 0.000 0.484 243 P HA 0.001 nan 4.420 nan 0.000 0.261 243 P C -0.517 176.902 177.300 0.198 0.000 1.203 243 P CA 0.340 63.502 63.100 0.103 0.000 0.767 243 P CB 0.324 32.079 31.700 0.092 0.000 0.785 244 N N 4.445 123.203 118.700 0.096 0.000 2.752 244 N HA 0.187 4.927 4.740 0.000 0.000 0.260 244 N C -2.459 173.092 175.510 0.068 0.000 1.562 244 N CA -2.150 50.986 53.050 0.144 0.000 0.788 244 N CB 0.610 39.121 38.487 0.041 0.000 1.192 244 N HN 0.117 nan 8.380 nan 0.000 0.503 245 P HA 0.271 nan 4.420 nan 0.000 0.235 245 P C -0.809 176.507 177.300 0.026 0.000 1.725 245 P CA 0.101 63.214 63.100 0.023 0.000 0.894 245 P CB -0.095 31.612 31.700 0.011 0.000 1.704 246 N N 0.795 119.519 118.700 0.040 0.000 2.162 246 N HA 0.006 4.746 4.740 0.000 0.000 0.232 246 N C -0.006 175.525 175.510 0.035 0.000 1.361 246 N CA -0.293 52.777 53.050 0.033 0.000 0.786 246 N CB -0.015 38.492 38.487 0.034 0.000 1.290 246 N HN -0.032 nan 8.380 nan 0.000 0.505 247 N N 1.606 120.324 118.700 0.031 0.000 2.644 247 N HA -0.211 4.529 4.740 0.000 0.000 0.248 247 N C 0.724 176.250 175.510 0.027 0.000 1.150 247 N CA 1.197 54.259 53.050 0.021 0.000 0.727 247 N CB -0.717 37.779 38.487 0.015 0.000 1.091 247 N HN 0.628 nan 8.380 nan 0.000 0.556 248 E N 0.089 120.320 120.200 0.052 0.000 2.072 248 E HA -0.017 4.333 4.350 0.000 0.000 0.191 248 E C 0.628 177.250 176.600 0.037 0.000 0.985 248 E CA 0.616 57.053 56.400 0.062 0.000 0.801 248 E CB 0.176 29.948 29.700 0.119 0.000 0.750 248 E HN 0.395 nan 8.360 nan 0.000 0.452 249 L N 2.366 123.595 121.223 0.010 0.000 2.265 249 L HA 0.313 4.653 4.340 0.000 0.000 0.288 249 L C -0.256 176.587 176.870 -0.045 0.000 1.058 249 L CA -0.326 54.478 54.840 -0.061 0.000 0.809 249 L CB 0.710 42.654 42.059 -0.190 0.000 1.179 249 L HN 0.015 nan 8.230 nan 0.000 0.429 250 L N 4.224 125.423 121.223 -0.039 0.000 2.303 250 L HA 0.623 4.963 4.340 0.000 0.000 0.266 250 L C -2.297 174.548 176.870 -0.042 0.000 1.011 250 L CA -2.262 52.561 54.840 -0.029 0.000 0.818 250 L CB 1.735 43.785 42.059 -0.015 0.000 1.326 250 L HN 0.305 nan 8.230 nan 0.000 0.435 251 P HA 0.076 nan 4.420 nan 0.000 0.269 251 P C 0.674 177.928 177.300 -0.078 0.000 1.217 251 P CA 0.775 63.846 63.100 -0.048 0.000 0.783 251 P CB 0.594 32.275 31.700 -0.031 0.000 0.898 252 G N 0.396 109.120 108.800 -0.127 0.000 2.328 252 G HA2 -0.339 3.621 3.960 0.000 0.000 0.256 252 G HA3 -0.339 3.621 3.960 0.000 0.000 0.256 252 G C 0.356 175.095 174.900 -0.267 0.000 1.014 252 G CA 0.085 45.059 45.100 -0.210 0.000 0.620 252 G HN 0.489 nan 8.290 nan 0.000 0.530 253 M N 0.905 120.417 119.600 -0.146 0.000 2.408 253 M HA 0.233 4.713 4.480 0.000 0.000 0.363 253 M C -0.057 176.183 176.300 -0.099 0.000 1.636 253 M CA 0.342 55.594 55.300 -0.080 0.000 1.029 253 M CB -0.106 32.463 32.600 -0.052 0.000 2.068 253 M HN 0.127 nan 8.290 nan 0.000 0.466 254 F N 3.919 123.869 119.950 -0.001 0.000 2.467 254 F HA 0.344 4.871 4.527 -0.000 0.000 0.362 254 F C 0.496 176.309 175.800 0.022 0.000 1.090 254 F CA -0.203 57.796 58.000 -0.001 0.000 1.202 254 F CB 0.409 39.422 39.000 0.021 0.000 1.113 254 F HN 0.343 nan 8.300 nan 0.000 0.541 255 V N 0.904 120.928 119.914 0.184 0.000 3.103 255 V HA 0.662 4.782 4.120 0.000 0.000 0.311 255 V C -1.517 174.617 176.094 0.067 0.000 1.322 255 V CA -1.020 61.383 62.300 0.172 0.000 1.063 255 V CB 2.313 34.163 31.823 0.044 0.000 1.090 255 V HN 0.573 nan 8.190 nan 0.000 0.462 256 H N 0.142 119.256 119.070 0.072 0.000 2.840 256 H HA 0.837 5.393 4.556 -0.000 0.000 0.340 256 H C -0.073 175.315 175.328 0.100 0.000 1.004 256 H CA 0.482 56.579 56.048 0.082 0.000 1.288 256 H CB 1.597 31.398 29.762 0.064 0.000 1.607 256 H HN 1.194 nan 8.280 nan 0.000 0.522 257 A N 3.478 126.406 122.820 0.181 0.000 2.289 257 A HA 0.531 4.851 4.320 0.000 0.000 0.298 257 A C -0.232 177.448 177.584 0.160 0.000 1.208 257 A CA -0.442 51.710 52.037 0.192 0.000 0.845 257 A CB 0.501 19.587 19.000 0.143 0.000 1.125 257 A HN 0.762 nan 8.150 nan 0.000 0.517 258 Q N 0.695 120.591 119.800 0.160 0.000 2.552 258 Q HA 0.852 5.192 4.340 0.000 0.000 0.289 258 Q C -1.109 174.955 176.000 0.106 0.000 1.097 258 Q CA -0.695 55.183 55.803 0.124 0.000 0.812 258 Q CB 2.198 31.005 28.738 0.116 0.000 1.460 258 Q HN 0.722 nan 8.270 nan 0.000 0.452 259 L N 0.000 121.276 121.223 0.088 0.000 2.949 259 L HA 0.000 4.340 4.340 0.000 0.000 0.249 259 L CA 0.000 54.886 54.840 0.077 0.000 0.813 259 L CB 0.000 42.107 42.059 0.080 0.000 0.961 259 L HN 0.000 nan 8.230 nan 0.000 0.502