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 2num_1_A DATA FIRST_RESID 47 DATA SEQUENCE LASIFVDVSS VEPGVQLTVK FLGKPIFIRR RTEADIELGR SVQLGQLVDT DATA SEQUENCE NARNANIDAG AEATDQNRTL DEAGEWLVMW GVCTHLGcVP IGGVSGDFGG DATA SEQUENCE WFCPcHGSHF DSAGRIRKGP APENLPIPLA KFIDETTIQL G 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 47 L HA 0.000 nan 4.340 nan 0.000 0.249 47 L C 0.000 176.925 176.870 0.092 0.000 1.165 47 L CA 0.000 54.886 54.840 0.076 0.000 0.813 47 L CB 0.000 42.111 42.059 0.087 0.000 0.961 48 A N -0.168 122.706 122.820 0.091 0.000 2.014 48 A HA 0.307 4.627 4.320 -0.000 0.000 0.218 48 A C 1.410 179.118 177.584 0.207 0.000 1.163 48 A CA 1.338 53.452 52.037 0.128 0.000 0.652 48 A CB -0.509 18.548 19.000 0.096 0.000 0.808 48 A HN 1.977 nan 8.150 nan 0.000 0.449 49 S N 0.111 115.868 115.700 0.094 0.000 2.558 49 S HA 0.358 4.828 4.470 -0.000 0.000 0.291 49 S C 0.214 174.631 174.600 -0.305 0.000 1.306 49 S CA 0.603 58.715 58.200 -0.146 0.000 1.056 49 S CB 0.029 63.073 63.200 -0.260 0.000 0.836 49 S HN 0.568 nan 8.310 nan 0.000 0.504 50 I N -1.571 118.613 120.570 -0.643 0.000 3.067 50 I HA 0.824 4.994 4.170 -0.000 0.000 0.312 50 I C -1.453 174.066 176.117 -0.997 0.000 1.073 50 I CA -1.354 59.606 61.300 -0.567 0.000 1.016 50 I CB 1.718 39.559 38.000 -0.264 0.000 1.227 50 I HN 0.388 nan 8.210 nan 0.000 0.456 51 F N 2.607 122.457 119.950 -0.165 0.000 2.553 51 F HA 0.542 5.069 4.527 -0.000 0.000 0.335 51 F C -0.569 175.135 175.800 -0.159 0.000 1.148 51 F CA -0.810 57.090 58.000 -0.168 0.000 0.963 51 F CB 2.020 40.950 39.000 -0.116 0.000 1.217 51 F HN 0.102 nan 8.300 nan 0.000 0.441 52 V N 2.050 121.901 119.914 -0.105 0.000 2.370 52 V HA 0.229 4.349 4.120 -0.000 0.000 0.283 52 V C -0.399 175.632 176.094 -0.105 0.000 1.023 52 V CA -0.719 61.510 62.300 -0.118 0.000 0.857 52 V CB 1.519 33.225 31.823 -0.194 0.000 0.985 52 V HN 0.575 nan 8.190 nan 0.000 0.443 53 D N 4.200 124.572 120.400 -0.047 0.000 2.338 53 D HA 0.142 4.782 4.640 -0.000 0.000 0.255 53 D C 0.688 176.974 176.300 -0.022 0.000 1.237 53 D CA -0.104 53.878 54.000 -0.029 0.000 0.883 53 D CB 1.640 42.440 40.800 0.001 0.000 1.087 53 D HN 0.437 nan 8.370 nan 0.000 0.485 54 V N 1.673 121.562 119.914 -0.041 0.000 3.376 54 V HA 0.099 4.219 4.120 -0.000 0.000 0.313 54 V C 1.636 177.812 176.094 0.137 0.000 1.393 54 V CA 0.471 62.787 62.300 0.027 0.000 1.125 54 V CB -0.484 31.252 31.823 -0.144 0.000 1.037 54 V HN 0.469 nan 8.190 nan 0.000 0.440 55 S N 1.755 117.511 115.700 0.093 0.000 2.419 55 S HA -0.164 4.306 4.470 -0.000 0.000 0.233 55 S C 1.777 176.453 174.600 0.127 0.000 1.016 55 S CA 1.629 59.896 58.200 0.112 0.000 0.974 55 S CB -0.639 62.602 63.200 0.068 0.000 0.786 55 S HN 1.108 nan 8.310 nan 0.000 0.492 56 S N 0.038 115.808 115.700 0.116 0.000 2.554 56 S HA 0.354 4.824 4.470 -0.000 0.000 0.226 56 S C 0.162 174.831 174.600 0.116 0.000 0.980 56 S CA -0.538 57.721 58.200 0.098 0.000 0.939 56 S CB -0.083 63.156 63.200 0.066 0.000 0.832 56 S HN 0.240 nan 8.310 nan 0.000 0.486 57 V N 3.539 123.563 119.914 0.183 0.000 2.439 57 V HA 0.288 4.408 4.120 -0.000 0.000 0.271 57 V C 0.299 176.469 176.094 0.127 0.000 1.040 57 V CA -0.189 62.222 62.300 0.185 0.000 1.002 57 V CB 0.402 32.418 31.823 0.321 0.000 1.000 57 V HN 0.431 nan 8.190 nan 0.000 0.477 58 E N 5.964 126.194 120.200 0.050 0.000 2.280 58 E HA 0.376 4.726 4.350 -0.000 0.000 0.264 58 E C -2.461 174.106 176.600 -0.056 0.000 1.064 58 E CA -2.183 54.219 56.400 0.004 0.000 0.900 58 E CB 0.934 30.636 29.700 0.004 0.000 1.123 58 E HN 0.368 nan 8.360 nan 0.000 0.418 59 P HA 0.009 nan 4.420 nan 0.000 0.265 59 P C 0.493 177.742 177.300 -0.086 0.000 1.193 59 P CA 0.997 64.029 63.100 -0.114 0.000 0.765 59 P CB 0.286 31.929 31.700 -0.094 0.000 0.823 60 G N 1.066 109.809 108.800 -0.096 0.000 2.143 60 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.249 60 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.249 60 G C -0.055 174.805 174.900 -0.067 0.000 0.981 60 G CA -0.190 44.861 45.100 -0.080 0.000 0.665 60 G HN 0.523 nan 8.290 nan 0.000 0.528 61 V N 0.755 120.638 119.914 -0.052 0.000 2.483 61 V HA 0.626 4.746 4.120 -0.000 0.000 0.295 61 V C 0.351 176.449 176.094 0.007 0.000 1.035 61 V CA -0.541 61.746 62.300 -0.022 0.000 0.896 61 V CB 1.870 33.693 31.823 0.001 0.000 0.986 61 V HN 0.443 nan 8.190 nan 0.000 0.447 62 Q N 3.276 123.083 119.800 0.011 0.000 2.307 62 Q HA 0.582 4.922 4.340 -0.000 0.000 0.262 62 Q C -1.505 174.524 176.000 0.049 0.000 0.961 62 Q CA -0.772 55.060 55.803 0.049 0.000 0.882 62 Q CB 1.872 30.619 28.738 0.015 0.000 1.264 62 Q HN 0.652 nan 8.270 nan 0.000 0.446 63 L N 3.486 124.766 121.223 0.095 0.000 2.289 63 L HA 0.501 4.840 4.340 -0.000 0.000 0.285 63 L C -0.997 175.935 176.870 0.104 0.000 1.049 63 L CA 0.312 55.204 54.840 0.087 0.000 0.804 63 L CB 1.946 44.066 42.059 0.101 0.000 1.195 63 L HN 0.618 nan 8.230 nan 0.000 0.428 64 T N 4.678 119.290 114.554 0.098 0.000 2.770 64 T HA 0.657 5.007 4.350 -0.000 0.000 0.283 64 T C -0.730 174.039 174.700 0.115 0.000 0.988 64 T CA -0.386 61.812 62.100 0.163 0.000 0.957 64 T CB 1.206 70.186 68.868 0.186 0.000 0.930 64 T HN 0.352 nan 8.240 nan 0.000 0.443 65 V N 3.395 123.366 119.914 0.096 0.000 2.656 65 V HA 0.493 4.613 4.120 -0.000 0.000 0.307 65 V C 0.033 176.174 176.094 0.077 0.000 1.051 65 V CA -1.155 61.176 62.300 0.052 0.000 0.893 65 V CB 2.195 34.007 31.823 -0.018 0.000 0.999 65 V HN 0.723 nan 8.190 nan 0.000 0.426 66 K N 3.634 124.093 120.400 0.099 0.000 2.234 66 K HA 0.564 4.884 4.320 -0.000 0.000 0.282 66 K C -1.466 175.266 176.600 0.219 0.000 1.039 66 K CA -0.229 56.142 56.287 0.140 0.000 0.928 66 K CB 0.721 33.287 32.500 0.110 0.000 1.039 66 K HN 0.632 nan 8.250 nan 0.000 0.470 67 F N 5.802 125.785 119.950 0.055 0.000 2.588 67 F HA 0.237 4.764 4.527 -0.000 0.000 0.314 67 F C -0.200 175.724 175.800 0.208 0.000 1.134 67 F CA -0.958 57.078 58.000 0.060 0.000 0.961 67 F CB 0.902 39.856 39.000 -0.076 0.000 1.239 67 F HN 0.553 nan 8.300 nan 0.000 0.448 68 L N 6.097 127.097 121.223 -0.372 0.000 3.737 68 L HA -0.285 4.055 4.340 -0.000 0.000 0.418 68 L C 1.022 177.824 176.870 -0.114 0.000 1.216 68 L CA 0.964 55.611 54.840 -0.321 0.000 0.915 68 L CB -2.048 39.738 42.059 -0.455 0.000 1.834 68 L HN 1.237 nan 8.230 nan 0.000 0.943 69 G N -1.141 107.644 108.800 -0.025 0.000 2.179 69 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 69 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 69 G C 0.221 175.141 174.900 0.033 0.000 0.977 69 G CA 0.852 45.950 45.100 -0.003 0.000 0.641 69 G HN 0.494 nan 8.290 nan 0.000 0.533 70 K N 0.486 120.954 120.400 0.113 0.000 2.443 70 K HA 0.553 4.873 4.320 -0.000 0.000 0.251 70 K C -2.860 173.883 176.600 0.238 0.000 0.972 70 K CA -2.164 54.214 56.287 0.151 0.000 0.833 70 K CB 3.073 35.633 32.500 0.100 0.000 1.317 70 K HN -0.029 nan 8.250 nan 0.000 0.441 71 P HA 0.200 nan 4.420 nan 0.000 0.276 71 P C -0.696 176.612 177.300 0.014 0.000 1.230 71 P CA 0.041 63.215 63.100 0.122 0.000 0.776 71 P CB 0.648 32.438 31.700 0.150 0.000 0.888 72 I N 4.011 124.559 120.570 -0.037 0.000 2.354 72 I HA 0.319 4.489 4.170 -0.000 0.000 0.292 72 I C 0.359 176.510 176.117 0.056 0.000 0.989 72 I CA -0.870 60.296 61.300 -0.223 0.000 1.188 72 I CB 0.931 38.695 38.000 -0.394 0.000 1.342 72 I HN 0.192 nan 8.210 nan 0.000 0.457 73 F N 6.692 126.566 119.950 -0.126 0.000 2.411 73 F HA 0.448 4.975 4.527 -0.000 0.000 0.350 73 F C 0.272 176.047 175.800 -0.042 0.000 1.114 73 F CA -0.842 57.128 58.000 -0.051 0.000 1.135 73 F CB 1.175 40.127 39.000 -0.080 0.000 1.120 73 F HN 0.220 nan 8.300 nan 0.000 0.495 74 I N 4.668 125.365 120.570 0.213 0.000 2.405 74 I HA 0.284 4.454 4.170 -0.000 0.000 0.280 74 I C -0.217 176.048 176.117 0.248 0.000 1.027 74 I CA -0.412 61.006 61.300 0.196 0.000 1.161 74 I CB 1.342 39.427 38.000 0.142 0.000 1.300 74 I HN 0.542 nan 8.210 nan 0.000 0.463 75 R N 6.059 126.715 120.500 0.258 0.000 2.294 75 R HA 0.426 4.766 4.340 -0.000 0.000 0.319 75 R C -0.208 176.129 176.300 0.061 0.000 0.984 75 R CA -0.745 55.473 56.100 0.195 0.000 0.861 75 R CB 1.128 31.611 30.300 0.305 0.000 1.104 75 R HN 0.520 nan 8.270 nan 0.000 0.451 76 R N 4.600 125.027 120.500 -0.122 0.000 2.220 76 R HA 0.147 4.487 4.340 -0.000 0.000 0.340 76 R C -0.406 175.731 176.300 -0.272 0.000 1.076 76 R CA -0.279 55.525 56.100 -0.493 0.000 0.920 76 R CB 0.437 30.327 30.300 -0.684 0.000 1.062 76 R HN 0.572 nan 8.270 nan 0.000 0.469 77 R N 1.812 122.173 120.500 -0.231 0.000 2.539 77 R HA 0.069 4.409 4.340 -0.000 0.000 0.275 77 R C 0.493 176.718 176.300 -0.124 0.000 1.077 77 R CA -0.026 56.009 56.100 -0.108 0.000 1.097 77 R CB 0.852 31.131 30.300 -0.035 0.000 1.018 77 R HN 0.641 nan 8.270 nan 0.000 0.483 78 T N -1.175 113.329 114.554 -0.083 0.000 2.788 78 T HA 0.055 4.405 4.350 -0.000 0.000 0.287 78 T C 1.149 175.817 174.700 -0.054 0.000 1.007 78 T CA -0.857 61.199 62.100 -0.073 0.000 1.005 78 T CB 0.897 69.728 68.868 -0.061 0.000 1.012 78 T HN 0.446 nan 8.240 nan 0.000 0.530 79 E N 0.690 120.862 120.200 -0.046 0.000 2.153 79 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 79 E C 2.366 178.955 176.600 -0.018 0.000 0.988 79 E CA 1.455 57.836 56.400 -0.030 0.000 0.811 79 E CB -0.958 28.726 29.700 -0.027 0.000 0.746 79 E HN 0.819 nan 8.360 nan 0.000 0.466 80 A N 1.839 124.647 122.820 -0.021 0.000 1.898 80 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 80 A C 1.841 179.424 177.584 -0.000 0.000 1.181 80 A CA 1.604 53.633 52.037 -0.012 0.000 0.620 80 A CB -0.324 18.664 19.000 -0.020 0.000 0.819 80 A HN 0.058 nan 8.150 nan 0.000 0.442 81 D N 0.231 120.628 120.400 -0.006 0.000 2.104 81 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 81 D C 1.885 178.209 176.300 0.040 0.000 0.994 81 D CA 1.412 55.423 54.000 0.019 0.000 0.830 81 D CB -0.362 40.444 40.800 0.011 0.000 0.959 81 D HN 0.540 nan 8.370 nan 0.000 0.452 82 I N 0.862 121.445 120.570 0.020 0.000 2.163 82 I HA -0.215 3.955 4.170 -0.000 0.000 0.240 82 I C 2.556 178.693 176.117 0.033 0.000 1.081 82 I CA 1.026 62.343 61.300 0.027 0.000 1.353 82 I CB -0.264 37.739 38.000 0.006 0.000 1.054 82 I HN -0.008 nan 8.210 nan 0.000 0.407 83 E N 1.493 121.706 120.200 0.022 0.000 2.085 83 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 83 E C 2.374 178.995 176.600 0.036 0.000 0.994 83 E CA 1.291 57.705 56.400 0.024 0.000 0.801 83 E CB -0.047 29.662 29.700 0.014 0.000 0.743 83 E HN 0.436 nan 8.360 nan 0.000 0.453 84 L N 0.118 121.366 121.223 0.042 0.000 2.046 84 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 84 L C 2.669 179.586 176.870 0.079 0.000 1.077 84 L CA 1.179 56.054 54.840 0.058 0.000 0.747 84 L CB -0.692 41.404 42.059 0.061 0.000 0.896 84 L HN 0.327 nan 8.230 nan 0.000 0.432 85 G N -0.142 108.709 108.800 0.085 0.000 2.440 85 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 85 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 85 G C 1.691 176.637 174.900 0.077 0.000 1.154 85 G CA 0.392 45.550 45.100 0.097 0.000 0.767 85 G HN 0.317 nan 8.290 nan 0.000 0.552 86 R N 0.417 120.954 120.500 0.061 0.000 2.307 86 R HA 0.123 4.463 4.340 -0.000 0.000 0.199 86 R C 2.185 178.512 176.300 0.046 0.000 1.000 86 R CA 0.615 56.745 56.100 0.050 0.000 1.023 86 R CB 0.106 30.430 30.300 0.040 0.000 0.908 86 R HN 0.247 nan 8.270 nan 0.000 0.473 87 S N 0.233 115.963 115.700 0.050 0.000 2.558 87 S HA 0.068 4.538 4.470 -0.000 0.000 0.217 87 S C 0.627 175.259 174.600 0.052 0.000 0.975 87 S CA 0.025 58.253 58.200 0.046 0.000 0.912 87 S CB 0.466 63.693 63.200 0.045 0.000 0.776 87 S HN -0.051 nan 8.310 nan 0.000 0.526 88 V N 2.946 122.897 119.914 0.062 0.000 2.461 88 V HA 0.198 4.318 4.120 -0.000 0.000 0.275 88 V C 0.161 176.283 176.094 0.048 0.000 1.047 88 V CA -0.475 61.863 62.300 0.063 0.000 0.955 88 V CB 1.003 32.871 31.823 0.076 0.000 0.988 88 V HN 0.344 nan 8.190 nan 0.000 0.471 89 Q N 2.867 122.692 119.800 0.042 0.000 2.299 89 Q HA 0.368 4.708 4.340 -0.000 0.000 0.246 89 Q C 1.021 177.038 176.000 0.029 0.000 0.935 89 Q CA -0.505 55.317 55.803 0.033 0.000 0.887 89 Q CB 1.460 30.215 28.738 0.029 0.000 1.223 89 Q HN 0.611 nan 8.270 nan 0.000 0.439 90 L N 1.341 122.579 121.223 0.025 0.000 2.081 90 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 90 L C 1.998 178.877 176.870 0.015 0.000 1.080 90 L CA 1.427 56.280 54.840 0.021 0.000 0.754 90 L CB -0.555 41.516 42.059 0.020 0.000 0.893 90 L HN 0.954 nan 8.230 nan 0.000 0.433 91 G N -1.159 107.651 108.800 0.015 0.000 2.535 91 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 91 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 91 G C 1.432 176.338 174.900 0.010 0.000 1.122 91 G CA 0.200 45.307 45.100 0.012 0.000 0.769 91 G HN 0.460 nan 8.290 nan 0.000 0.549 92 Q N -0.728 119.080 119.800 0.014 0.000 2.424 92 Q HA 0.270 4.610 4.340 -0.000 0.000 0.204 92 Q C 0.501 176.495 176.000 -0.011 0.000 0.933 92 Q CA -0.170 55.641 55.803 0.013 0.000 0.929 92 Q CB 0.311 29.068 28.738 0.032 0.000 1.037 92 Q HN 0.373 nan 8.270 nan 0.000 0.511 93 L N 0.439 121.655 121.223 -0.012 0.000 2.350 93 L HA 0.082 4.422 4.340 -0.000 0.000 0.275 93 L C 1.394 178.242 176.870 -0.037 0.000 1.099 93 L CA -0.474 54.348 54.840 -0.031 0.000 0.808 93 L CB 1.059 43.114 42.059 -0.008 0.000 1.149 93 L HN -0.077 nan 8.230 nan 0.000 0.442 94 V N 0.312 120.188 119.914 -0.063 0.000 2.358 94 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 94 V C 0.489 176.567 176.094 -0.027 0.000 1.047 94 V CA 1.628 63.895 62.300 -0.055 0.000 1.035 94 V CB -0.371 31.401 31.823 -0.086 0.000 0.658 94 V HN 0.833 nan 8.190 nan 0.000 0.452 95 D N -0.599 119.791 120.400 -0.015 0.000 2.471 95 D HA 0.219 4.859 4.640 -0.000 0.000 0.245 95 D C 0.853 177.161 176.300 0.013 0.000 1.116 95 D CA 0.172 54.175 54.000 0.005 0.000 0.853 95 D CB 1.720 42.532 40.800 0.021 0.000 1.123 95 D HN 0.269 nan 8.370 nan 0.000 0.540 96 T N 0.656 115.217 114.554 0.012 0.000 3.129 96 T HA 0.125 4.475 4.350 -0.000 0.000 0.251 96 T C 0.710 175.423 174.700 0.021 0.000 1.117 96 T CA -0.398 61.711 62.100 0.016 0.000 1.034 96 T CB -0.408 68.467 68.868 0.012 0.000 0.968 96 T HN 0.270 nan 8.240 nan 0.000 0.526 97 N N 0.351 119.064 118.700 0.022 0.000 2.479 97 N HA 0.553 5.293 4.740 -0.000 0.000 0.285 97 N C 1.278 176.807 175.510 0.030 0.000 1.075 97 N CA 0.006 53.071 53.050 0.024 0.000 0.967 97 N CB 1.002 39.501 38.487 0.020 0.000 1.137 97 N HN 0.120 nan 8.380 nan 0.000 0.472 98 A N 3.405 126.243 122.820 0.031 0.000 2.070 98 A HA -0.088 4.231 4.320 -0.000 0.000 0.220 98 A C 0.566 178.172 177.584 0.037 0.000 1.159 98 A CA 0.666 52.724 52.037 0.035 0.000 0.656 98 A CB -0.265 18.755 19.000 0.034 0.000 0.800 98 A HN 0.821 nan 8.150 nan 0.000 0.453 99 R N -0.646 119.875 120.500 0.034 0.000 3.322 99 R HA -0.171 4.169 4.340 -0.000 0.000 0.253 99 R C -0.598 175.729 176.300 0.045 0.000 0.987 99 R CA 0.968 57.090 56.100 0.036 0.000 0.666 99 R CB -2.627 27.695 30.300 0.038 0.000 1.072 99 R HN 0.661 nan 8.270 nan 0.000 0.447 100 N N -0.139 118.585 118.700 0.040 0.000 2.483 100 N HA 0.401 5.141 4.740 -0.000 0.000 0.267 100 N C 0.698 176.232 175.510 0.041 0.000 0.998 100 N CA 0.370 53.444 53.050 0.040 0.000 0.918 100 N CB 1.595 40.102 38.487 0.034 0.000 1.215 100 N HN 0.160 nan 8.380 nan 0.000 0.500 101 A N 3.690 126.541 122.820 0.052 0.000 2.125 101 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 101 A C 1.317 178.922 177.584 0.034 0.000 1.156 101 A CA 1.267 53.335 52.037 0.052 0.000 0.671 101 A CB -0.374 18.674 19.000 0.081 0.000 0.794 101 A HN 0.820 nan 8.150 nan 0.000 0.459 102 N N -0.784 117.931 118.700 0.026 0.000 2.422 102 N HA 0.245 4.985 4.740 -0.000 0.000 0.181 102 N C 0.502 176.025 175.510 0.022 0.000 1.080 102 N CA 0.845 53.906 53.050 0.019 0.000 0.893 102 N CB 0.112 38.607 38.487 0.013 0.000 0.973 102 N HN 0.781 nan 8.380 nan 0.000 0.456 103 I N -3.805 116.780 120.570 0.025 0.000 3.343 103 I HA 0.453 4.623 4.170 -0.000 0.000 0.315 103 I C -1.011 175.120 176.117 0.022 0.000 1.153 103 I CA -1.262 60.053 61.300 0.024 0.000 0.952 103 I CB 1.328 39.344 38.000 0.027 0.000 1.287 103 I HN -0.282 nan 8.210 nan 0.000 0.472 104 D N 1.245 121.658 120.400 0.020 0.000 2.525 104 D HA 0.196 4.836 4.640 -0.000 0.000 0.235 104 D C 1.141 177.452 176.300 0.019 0.000 1.137 104 D CA 0.839 54.849 54.000 0.018 0.000 0.868 104 D CB 1.454 42.264 40.800 0.017 0.000 1.180 104 D HN 0.712 nan 8.370 nan 0.000 0.465 105 A N 3.120 125.950 122.820 0.017 0.000 2.172 105 A HA 0.055 4.375 4.320 -0.000 0.000 0.216 105 A C 1.863 179.456 177.584 0.015 0.000 1.154 105 A CA 1.154 53.200 52.037 0.016 0.000 0.701 105 A CB -0.245 18.763 19.000 0.013 0.000 0.789 105 A HN 0.639 nan 8.150 nan 0.000 0.465 106 G N -1.020 107.789 108.800 0.014 0.000 3.189 106 G HA2 0.428 4.388 3.960 -0.000 0.000 0.225 106 G HA3 0.428 4.388 3.960 -0.000 0.000 0.225 106 G C 0.596 175.505 174.900 0.016 0.000 1.159 106 G CA 0.490 45.599 45.100 0.014 0.000 0.763 106 G HN 0.700 nan 8.290 nan 0.000 0.549 107 A N 0.522 123.353 122.820 0.019 0.000 2.483 107 A HA 0.426 4.746 4.320 -0.000 0.000 0.238 107 A C 0.278 177.876 177.584 0.023 0.000 1.070 107 A CA -0.119 51.931 52.037 0.021 0.000 0.770 107 A CB 0.337 19.351 19.000 0.024 0.000 1.008 107 A HN 0.442 nan 8.150 nan 0.000 0.497 108 E N 0.769 120.983 120.200 0.023 0.000 2.366 108 E HA 0.363 4.713 4.350 -0.000 0.000 0.266 108 E C 0.400 177.018 176.600 0.030 0.000 1.051 108 E CA 0.176 56.591 56.400 0.025 0.000 0.884 108 E CB 0.851 30.565 29.700 0.023 0.000 1.006 108 E HN 0.685 nan 8.360 nan 0.000 0.417 109 A N 2.882 125.721 122.820 0.032 0.000 2.916 109 A HA 0.038 4.358 4.320 -0.000 0.000 0.254 109 A C 0.576 178.186 177.584 0.043 0.000 1.544 109 A CA -0.351 51.710 52.037 0.039 0.000 1.224 109 A CB -1.269 17.755 19.000 0.040 0.000 1.012 109 A HN 0.599 nan 8.150 nan 0.000 0.636 110 T N -3.417 111.162 114.554 0.041 0.000 2.856 110 T HA 0.101 4.450 4.350 -0.000 0.000 0.306 110 T C 0.745 175.476 174.700 0.053 0.000 1.062 110 T CA 0.506 62.632 62.100 0.044 0.000 1.083 110 T CB 0.768 69.659 68.868 0.038 0.000 0.984 110 T HN 0.432 nan 8.240 nan 0.000 0.542 111 D N 0.701 121.135 120.400 0.057 0.000 2.123 111 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 111 D C 2.107 178.446 176.300 0.064 0.000 0.992 111 D CA 1.443 55.483 54.000 0.067 0.000 0.833 111 D CB -0.063 40.777 40.800 0.067 0.000 0.954 111 D HN 0.662 nan 8.370 nan 0.000 0.455 112 Q N -0.067 119.766 119.800 0.055 0.000 2.170 112 Q HA -0.038 4.302 4.340 -0.000 0.000 0.203 112 Q C 1.245 177.279 176.000 0.056 0.000 0.976 112 Q CA 0.966 56.802 55.803 0.054 0.000 0.858 112 Q CB -0.059 28.706 28.738 0.045 0.000 0.907 112 Q HN 0.262 nan 8.270 nan 0.000 0.433 113 N N -0.304 118.427 118.700 0.051 0.000 2.383 113 N HA 0.019 4.759 4.740 -0.000 0.000 0.192 113 N C 0.487 176.028 175.510 0.052 0.000 1.141 113 N CA 0.260 53.338 53.050 0.048 0.000 0.851 113 N CB 0.441 38.953 38.487 0.041 0.000 0.976 113 N HN 0.105 nan 8.380 nan 0.000 0.465 114 R N -0.451 120.086 120.500 0.061 0.000 2.404 114 R HA 0.146 4.486 4.340 -0.000 0.000 0.237 114 R C 0.472 176.817 176.300 0.075 0.000 0.907 114 R CA 0.259 56.397 56.100 0.063 0.000 1.063 114 R CB 0.279 30.621 30.300 0.070 0.000 1.134 114 R HN 0.212 nan 8.270 nan 0.000 0.529 115 T N -2.430 112.178 114.554 0.091 0.000 2.942 115 T HA 0.344 4.694 4.350 -0.000 0.000 0.289 115 T C 1.111 175.894 174.700 0.138 0.000 1.044 115 T CA -0.838 61.339 62.100 0.128 0.000 1.023 115 T CB 1.598 70.551 68.868 0.142 0.000 1.123 115 T HN -0.285 nan 8.240 nan 0.000 0.512 116 L N 0.812 122.154 121.223 0.198 0.000 2.179 116 L HA 0.196 4.536 4.340 -0.000 0.000 0.208 116 L C 0.927 177.916 176.870 0.198 0.000 1.096 116 L CA 1.271 56.228 54.840 0.195 0.000 0.779 116 L CB -1.477 40.729 42.059 0.245 0.000 0.922 116 L HN 0.845 nan 8.230 nan 0.000 0.443 117 D N -1.512 119.024 120.400 0.227 0.000 2.269 117 D HA 0.106 4.745 4.640 -0.000 0.000 0.244 117 D C 0.682 177.050 176.300 0.112 0.000 0.992 117 D CA -0.492 53.606 54.000 0.163 0.000 0.894 117 D CB 1.391 42.319 40.800 0.213 0.000 1.248 117 D HN -0.161 nan 8.370 nan 0.000 0.468 118 E N 0.955 121.198 120.200 0.072 0.000 2.153 118 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 118 E C 1.749 178.379 176.600 0.049 0.000 0.988 118 E CA 1.288 57.720 56.400 0.053 0.000 0.811 118 E CB -0.335 29.386 29.700 0.035 0.000 0.746 118 E HN 0.678 nan 8.360 nan 0.000 0.466 119 A N 0.298 123.148 122.820 0.051 0.000 2.119 119 A HA 0.144 4.464 4.320 -0.000 0.000 0.217 119 A C 1.866 179.470 177.584 0.033 0.000 1.153 119 A CA 1.327 53.385 52.037 0.035 0.000 0.692 119 A CB -0.408 18.609 19.000 0.028 0.000 0.799 119 A HN 0.319 nan 8.150 nan 0.000 0.458 120 G N -0.898 107.939 108.800 0.061 0.000 2.148 120 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.254 120 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.254 120 G C 0.524 175.433 174.900 0.015 0.000 0.981 120 G CA 0.675 45.809 45.100 0.056 0.000 0.670 120 G HN 0.611 nan 8.290 nan 0.000 0.528 121 E N -1.543 118.634 120.200 -0.039 0.000 2.216 121 E HA 0.042 4.392 4.350 -0.000 0.000 0.192 121 E C 0.365 176.732 176.600 -0.388 0.000 0.988 121 E CA 0.445 56.676 56.400 -0.281 0.000 0.834 121 E CB 0.149 29.562 29.700 -0.477 0.000 0.772 121 E HN 0.709 nan 8.360 nan 0.000 0.479 122 W N 1.613 122.984 121.300 0.118 0.000 2.299 122 W HA 0.333 4.993 4.660 0.000 0.000 0.319 122 W C -0.795 175.793 176.519 0.115 0.000 1.008 122 W CA -0.889 56.549 57.345 0.155 0.000 1.384 122 W CB 0.724 30.358 29.460 0.289 0.000 1.220 122 W HN -0.082 nan 8.180 nan 0.000 0.402 123 L N 5.404 126.792 121.223 0.273 0.000 2.262 123 L HA 0.664 5.004 4.340 -0.000 0.000 0.288 123 L C -0.850 176.115 176.870 0.159 0.000 1.035 123 L CA -0.612 54.342 54.840 0.190 0.000 0.820 123 L CB 0.776 42.946 42.059 0.184 0.000 1.204 123 L HN 0.108 nan 8.230 nan 0.000 0.424 124 V N 7.281 127.240 119.914 0.075 0.000 2.444 124 V HA 0.643 4.763 4.120 -0.000 0.000 0.294 124 V C 0.055 176.074 176.094 -0.124 0.000 1.022 124 V CA -0.441 61.843 62.300 -0.026 0.000 0.850 124 V CB 1.367 33.139 31.823 -0.085 0.000 0.992 124 V HN 0.903 nan 8.190 nan 0.000 0.426 125 M N 2.394 121.878 119.600 -0.194 0.000 2.578 125 M HA 0.594 5.074 4.480 -0.000 0.000 0.276 125 M C -1.948 174.110 176.300 -0.404 0.000 1.245 125 M CA -0.720 54.416 55.300 -0.273 0.000 0.871 125 M CB 1.994 34.449 32.600 -0.241 0.000 1.722 125 M HN 0.423 nan 8.290 nan 0.000 0.473 126 W N 0.995 122.114 121.300 -0.302 0.000 2.251 126 W HA 0.458 5.117 4.660 -0.000 0.000 0.327 126 W C 1.183 177.282 176.519 -0.700 0.000 1.361 126 W CA 0.233 57.347 57.345 -0.385 0.000 1.234 126 W CB 0.663 29.965 29.460 -0.262 0.000 1.212 126 W HN 0.857 nan 8.180 nan 0.000 0.557 127 G N 2.885 111.207 108.800 -0.796 0.000 3.541 127 G HA2 0.334 4.294 3.960 -0.000 0.000 0.253 127 G HA3 0.334 4.294 3.960 -0.000 0.000 0.253 127 G C -0.925 173.641 174.900 -0.557 0.000 1.017 127 G CA -0.295 43.896 45.100 -1.514 0.000 1.832 127 G HN 0.290 nan 8.290 nan 0.000 0.649 128 V N 0.830 120.536 119.914 -0.347 0.000 2.398 128 V HA 0.152 4.272 4.120 -0.000 0.000 0.282 128 V C 0.427 176.418 176.094 -0.171 0.000 1.014 128 V CA -1.481 60.708 62.300 -0.186 0.000 0.838 128 V CB 1.032 32.760 31.823 -0.159 0.000 1.018 128 V HN 0.415 nan 8.190 nan 0.000 0.432 129 C N 4.806 124.047 119.300 -0.097 0.000 2.538 129 C HA 0.097 4.557 4.460 -0.000 0.000 0.408 129 C C 2.210 177.238 174.990 0.062 0.000 1.421 129 C CA 0.989 60.018 59.018 0.018 0.000 1.642 129 C CB 0.243 28.079 27.740 0.159 0.000 2.553 129 C HN 1.070 nan 8.230 nan 0.000 0.604 130 T N 1.974 116.613 114.554 0.142 0.000 3.160 130 T HA -0.074 4.276 4.350 -0.000 0.000 0.257 130 T C 1.458 176.237 174.700 0.131 0.000 1.147 130 T CA 1.491 63.652 62.100 0.101 0.000 1.064 130 T CB -0.489 68.451 68.868 0.121 0.000 0.949 130 T HN 0.943 nan 8.240 nan 0.000 0.526 131 H N 1.246 120.359 119.070 0.072 0.000 2.281 131 H HA 0.230 4.786 4.556 -0.000 0.000 0.310 131 H C 1.022 176.346 175.328 -0.006 0.000 1.052 131 H CA 1.001 57.062 56.048 0.022 0.000 1.331 131 H CB -0.009 29.774 29.762 0.035 0.000 1.419 131 H HN 0.325 nan 8.280 nan 0.000 0.518 132 L N -0.186 120.921 121.223 -0.193 0.000 3.333 132 L HA 0.254 4.594 4.340 -0.000 0.000 0.299 132 L C 0.893 177.724 176.870 -0.064 0.000 1.256 132 L CA 0.455 55.158 54.840 -0.229 0.000 1.037 132 L CB 1.644 43.491 42.059 -0.354 0.000 1.423 132 L HN 0.776 nan 8.230 nan 0.000 0.605 133 G N -0.408 108.381 108.800 -0.019 0.000 2.157 133 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.248 133 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.248 133 G C 0.399 175.295 174.900 -0.007 0.000 0.979 133 G CA -0.017 45.062 45.100 -0.034 0.000 0.650 133 G HN 0.320 nan 8.290 nan 0.000 0.529 134 c N -0.051 118.571 118.600 0.037 0.000 2.705 134 c HA 0.452 5.022 4.570 -0.000 0.000 0.382 134 c C 1.490 175.607 174.090 0.045 0.000 1.322 134 c CA -0.228 56.126 56.329 0.043 0.000 2.290 134 c CB 0.951 43.492 42.510 0.051 0.000 2.650 134 c HN 0.454 nan 8.230 nan 0.000 0.695 135 V N 4.525 124.484 119.914 0.075 0.000 2.389 135 V HA 0.198 4.318 4.120 -0.000 0.000 0.264 135 V C -1.943 174.278 176.094 0.211 0.000 1.049 135 V CA -0.868 61.518 62.300 0.142 0.000 0.932 135 V CB 0.473 32.410 31.823 0.190 0.000 1.011 135 V HN 0.774 nan 8.190 nan 0.000 0.475 136 P HA 0.206 nan 4.420 nan 0.000 0.271 136 P C -0.506 177.079 177.300 0.475 0.000 1.216 136 P CA -0.226 63.076 63.100 0.336 0.000 0.776 136 P CB 0.448 32.307 31.700 0.265 0.000 0.881 137 I N 2.300 123.097 120.570 0.379 0.000 2.342 137 I HA 0.326 4.496 4.170 -0.000 0.000 0.291 137 I C 1.271 177.512 176.117 0.207 0.000 1.010 137 I CA 0.198 61.660 61.300 0.268 0.000 1.308 137 I CB 0.399 38.527 38.000 0.214 0.000 1.400 137 I HN 0.452 nan 8.210 nan 0.000 0.488 138 G N 3.354 112.140 108.800 -0.024 0.000 2.945 138 G HA2 0.512 4.472 3.960 -0.000 0.000 0.156 138 G HA3 0.512 4.472 3.960 -0.000 0.000 0.156 138 G C 0.556 175.219 174.900 -0.394 0.000 1.375 138 G CA -0.199 44.567 45.100 -0.556 0.000 1.039 138 G HN 0.992 nan 8.290 nan 0.000 0.586 139 G N -1.924 106.615 108.800 -0.434 0.000 2.272 139 G HA2 0.107 4.067 3.960 -0.000 0.000 0.280 139 G HA3 0.107 4.067 3.960 -0.000 0.000 0.280 139 G C 0.430 175.169 174.900 -0.268 0.000 1.067 139 G CA 0.615 45.550 45.100 -0.276 0.000 0.902 139 G HN 1.930 nan 8.290 nan 0.000 0.500 140 V N -2.090 117.591 119.914 -0.388 0.000 6.125 140 V HA -0.221 3.899 4.120 -0.000 0.000 0.281 140 V C 0.914 176.907 176.094 -0.168 0.000 0.591 140 V CA 1.416 63.553 62.300 -0.271 0.000 0.617 140 V CB -2.092 29.626 31.823 -0.175 0.000 0.336 140 V HN 1.220 nan 8.190 nan 0.000 0.650 141 S N 0.722 116.329 115.700 -0.156 0.000 2.621 141 S HA 0.929 5.398 4.470 -0.000 0.000 0.302 141 S C 0.633 175.284 174.600 0.085 0.000 1.093 141 S CA 0.424 58.603 58.200 -0.035 0.000 1.017 141 S CB 1.961 65.172 63.200 0.019 0.000 1.077 141 S HN 2.318 nan 8.310 nan 0.000 0.517 142 G N 1.616 110.439 108.800 0.039 0.000 2.725 142 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.220 142 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.220 142 G C -0.590 174.451 174.900 0.235 0.000 1.357 142 G CA -0.164 45.047 45.100 0.186 0.000 0.866 142 G HN 0.629 nan 8.290 nan 0.000 0.548 143 D N -0.371 120.300 120.400 0.452 0.000 2.339 143 D HA 0.234 4.874 4.640 -0.000 0.000 0.217 143 D C 1.200 177.273 176.300 -0.378 0.000 1.050 143 D CA 0.720 54.671 54.000 -0.082 0.000 0.856 143 D CB 0.029 40.617 40.800 -0.353 0.000 0.922 143 D HN 0.265 nan 8.370 nan 0.000 0.518 144 F N -0.468 119.570 119.950 0.147 0.000 2.805 144 F HA 0.310 4.837 4.527 -0.000 0.000 0.317 144 F C 1.431 177.299 175.800 0.113 0.000 1.146 144 F CA -0.503 57.568 58.000 0.117 0.000 1.265 144 F CB 0.869 39.954 39.000 0.141 0.000 0.992 144 F HN -0.093 nan 8.300 nan 0.000 0.511 145 G N 0.772 109.668 108.800 0.161 0.000 2.249 145 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.273 145 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.273 145 G C 0.710 175.638 174.900 0.046 0.000 1.036 145 G CA 0.338 45.480 45.100 0.070 0.000 0.824 145 G HN 0.773 nan 8.290 nan 0.000 0.504 146 G N -1.562 107.298 108.800 0.099 0.000 2.673 146 G HA2 0.525 4.485 3.960 -0.000 0.000 0.185 146 G HA3 0.525 4.485 3.960 -0.000 0.000 0.185 146 G C -0.205 174.566 174.900 -0.215 0.000 1.731 146 G CA 0.017 45.129 45.100 0.020 0.000 0.788 146 G HN 0.384 nan 8.290 nan 0.000 0.793 147 W N -0.487 121.003 121.300 0.317 0.000 2.950 147 W HA 0.679 5.339 4.660 0.000 0.000 0.340 147 W C -1.761 175.021 176.519 0.439 0.000 1.139 147 W CA -0.811 56.729 57.345 0.326 0.000 1.188 147 W CB 2.282 31.918 29.460 0.292 0.000 1.426 147 W HN 0.199 nan 8.180 nan 0.000 0.531 148 F N 2.645 122.807 119.950 0.354 0.000 2.507 148 F HA 0.448 4.975 4.527 -0.000 0.000 0.328 148 F C -0.709 175.219 175.800 0.213 0.000 1.136 148 F CA -1.122 56.971 58.000 0.156 0.000 0.930 148 F CB 0.789 39.769 39.000 -0.032 0.000 1.166 148 F HN 0.198 nan 8.300 nan 0.000 0.436 149 C N 10.142 129.218 119.300 -0.375 0.000 2.281 149 C HA 0.455 4.915 4.460 -0.000 0.000 0.336 149 C C -1.197 173.315 174.990 -0.798 0.000 1.217 149 C CA -1.727 57.103 59.018 -0.312 0.000 1.730 149 C CB 0.090 27.856 27.740 0.043 0.000 2.338 149 C HN 0.747 nan 8.230 nan 0.000 0.521 150 P HA 0.039 nan 4.420 nan 0.000 0.236 150 P C 1.437 178.602 177.300 -0.226 0.000 1.177 150 P CA 0.836 63.721 63.100 -0.360 0.000 0.773 150 P CB -0.129 31.576 31.700 0.008 0.000 0.878 151 c N -0.684 117.776 118.600 -0.234 0.000 2.432 151 c HA -0.085 4.485 4.570 -0.000 0.000 0.277 151 c C 1.762 175.436 174.090 -0.694 0.000 1.249 151 c CA 1.256 57.349 56.329 -0.393 0.000 1.725 151 c CB -1.988 40.344 42.510 -0.297 0.000 2.028 151 c HN 0.412 nan 8.230 nan 0.000 0.477 152 H N -1.982 117.077 119.070 -0.018 0.000 3.124 152 H HA 0.372 4.927 4.556 -0.000 0.000 0.250 152 H C 1.050 176.335 175.328 -0.070 0.000 1.184 152 H CA 0.536 56.575 56.048 -0.016 0.000 1.013 152 H CB -0.158 29.608 29.762 0.008 0.000 1.891 152 H HN 0.345 nan 8.280 nan 0.000 0.687 153 G N 1.153 109.885 108.800 -0.112 0.000 2.291 153 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.271 153 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.271 153 G C -0.270 174.616 174.900 -0.024 0.000 1.099 153 G CA 0.202 45.247 45.100 -0.092 0.000 0.919 153 G HN 0.303 nan 8.290 nan 0.000 0.496 154 S N 0.012 115.591 115.700 -0.202 0.000 2.499 154 S HA 0.608 5.078 4.470 -0.000 0.000 0.279 154 S C -0.162 174.330 174.600 -0.180 0.000 1.219 154 S CA -0.457 57.654 58.200 -0.147 0.000 1.062 154 S CB 0.782 63.871 63.200 -0.186 0.000 0.978 154 S HN 0.486 nan 8.310 nan 0.000 0.489 155 H N 1.542 120.517 119.070 -0.159 0.000 2.481 155 H HA 0.507 5.063 4.556 -0.000 0.000 0.333 155 H C -0.986 174.204 175.328 -0.229 0.000 1.066 155 H CA -0.354 55.752 56.048 0.096 0.000 1.209 155 H CB 0.494 30.471 29.762 0.358 0.000 1.445 155 H HN 0.430 nan 8.280 nan 0.000 0.488 156 F N 1.686 121.860 119.950 0.374 0.000 2.480 156 F HA 0.231 4.758 4.527 0.000 0.000 0.329 156 F C 0.575 176.617 175.800 0.403 0.000 1.091 156 F CA -1.081 57.102 58.000 0.305 0.000 0.972 156 F CB 1.233 40.415 39.000 0.302 0.000 1.150 156 F HN 0.576 nan 8.300 nan 0.000 0.467 157 D N -0.471 120.207 120.400 0.464 0.000 2.440 157 D HA 0.098 4.738 4.640 -0.000 0.000 0.269 157 D C 1.111 177.705 176.300 0.489 0.000 1.249 157 D CA -0.261 53.992 54.000 0.422 0.000 1.055 157 D CB 0.064 41.030 40.800 0.276 0.000 1.104 157 D HN 0.397 nan 8.370 nan 0.000 0.561 158 S N -2.135 113.777 115.700 0.354 0.000 2.603 158 S HA 0.110 4.580 4.470 -0.000 0.000 0.229 158 S C 1.358 176.181 174.600 0.371 0.000 0.972 158 S CA 0.265 58.669 58.200 0.340 0.000 0.935 158 S CB -0.543 62.765 63.200 0.180 0.000 0.769 158 S HN 0.664 nan 8.310 nan 0.000 0.536 159 A N 0.219 123.225 122.820 0.310 0.000 2.503 159 A HA 0.683 5.003 4.320 -0.000 0.000 0.263 159 A C 1.440 179.132 177.584 0.179 0.000 1.258 159 A CA 0.070 52.240 52.037 0.222 0.000 0.936 159 A CB -0.690 18.400 19.000 0.151 0.000 1.070 159 A HN 1.385 nan 8.150 nan 0.000 0.522 160 G N 0.079 109.034 108.800 0.259 0.000 2.153 160 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.252 160 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.252 160 G C 0.194 175.236 174.900 0.235 0.000 0.994 160 G CA 0.349 45.505 45.100 0.094 0.000 0.698 160 G HN 0.642 nan 8.290 nan 0.000 0.521 161 R N -0.632 120.034 120.500 0.277 0.000 2.357 161 R HA 0.562 4.902 4.340 -0.000 0.000 0.296 161 R C 0.421 176.855 176.300 0.224 0.000 1.052 161 R CA -0.933 55.301 56.100 0.223 0.000 0.988 161 R CB 1.190 31.560 30.300 0.116 0.000 1.025 161 R HN 0.248 nan 8.270 nan 0.000 0.469 162 I N 2.523 123.176 120.570 0.137 0.000 2.556 162 I HA -0.015 4.155 4.170 -0.000 0.000 0.284 162 I C 0.570 176.526 176.117 -0.267 0.000 1.114 162 I CA 0.544 61.724 61.300 -0.200 0.000 1.418 162 I CB 0.481 38.374 38.000 -0.177 0.000 1.394 162 I HN 0.580 nan 8.210 nan 0.000 0.552 163 R N 5.624 125.860 120.500 -0.440 0.000 2.507 163 R HA 0.321 4.661 4.340 -0.000 0.000 0.230 163 R C -0.141 175.851 176.300 -0.513 0.000 0.897 163 R CA -0.068 55.644 56.100 -0.648 0.000 1.006 163 R CB 0.064 29.481 30.300 -1.472 0.000 1.341 163 R HN 0.589 nan 8.270 nan 0.000 0.604 164 K N -0.251 119.960 120.400 -0.314 0.000 2.572 164 K HA 0.421 4.741 4.320 -0.000 0.000 0.263 164 K C -0.977 175.605 176.600 -0.030 0.000 0.932 164 K CA 0.258 56.477 56.287 -0.113 0.000 0.838 164 K CB 1.914 34.397 32.500 -0.029 0.000 1.366 164 K HN 0.191 nan 8.250 nan 0.000 0.425 165 G N 2.982 111.770 108.800 -0.021 0.000 2.566 165 G HA2 -0.115 3.844 3.960 -0.000 0.000 0.599 165 G HA3 -0.115 3.844 3.960 -0.000 0.000 0.599 165 G C -2.192 172.636 174.900 -0.121 0.000 1.292 165 G CA -0.388 44.695 45.100 -0.028 0.000 0.922 165 G HN 0.435 nan 8.290 nan 0.000 0.514 166 P HA 0.284 nan 4.420 nan 0.000 0.229 166 P C 1.088 178.250 177.300 -0.230 0.000 1.160 166 P CA 1.419 64.334 63.100 -0.308 0.000 0.777 166 P CB -0.083 31.216 31.700 -0.668 0.000 0.814 167 A N 2.579 125.308 122.820 -0.152 0.000 2.520 167 A HA 0.197 4.517 4.320 -0.000 0.000 0.245 167 A C -0.946 176.643 177.584 0.008 0.000 1.072 167 A CA -0.718 51.337 52.037 0.029 0.000 0.761 167 A CB -0.258 18.812 19.000 0.116 0.000 1.004 167 A HN 0.123 nan 8.150 nan 0.000 0.499 168 P HA 0.063 nan 4.420 nan 0.000 0.235 168 P C 0.050 177.373 177.300 0.038 0.000 1.177 168 P CA 0.858 63.975 63.100 0.029 0.000 0.785 168 P CB 0.465 32.185 31.700 0.034 0.000 0.885 169 E N -0.307 119.942 120.200 0.082 0.000 2.343 169 E HA 0.292 4.642 4.350 -0.000 0.000 0.270 169 E C -0.653 176.051 176.600 0.173 0.000 0.895 169 E CA -0.940 55.514 56.400 0.091 0.000 0.767 169 E CB 1.472 31.210 29.700 0.062 0.000 1.248 169 E HN 0.010 nan 8.360 nan 0.000 0.440 170 N N 0.954 119.738 118.700 0.140 0.000 2.374 170 N HA 0.023 4.763 4.740 -0.000 0.000 0.241 170 N C -0.395 175.177 175.510 0.105 0.000 1.262 170 N CA -0.059 53.097 53.050 0.176 0.000 0.880 170 N CB 0.455 39.004 38.487 0.104 0.000 1.105 170 N HN 0.192 nan 8.380 nan 0.000 0.438 171 L N 2.903 124.128 121.223 0.003 0.000 2.513 171 L HA 0.121 4.461 4.340 -0.000 0.000 0.272 171 L C -1.723 175.116 176.870 -0.052 0.000 1.187 171 L CA -1.428 53.316 54.840 -0.159 0.000 0.895 171 L CB -0.205 41.598 42.059 -0.425 0.000 1.147 171 L HN 0.365 nan 8.230 nan 0.000 0.483 172 P HA 0.201 nan 4.420 nan 0.000 0.274 172 P C -0.654 176.738 177.300 0.152 0.000 1.231 172 P CA -0.169 62.993 63.100 0.103 0.000 0.790 172 P CB 1.081 32.858 31.700 0.128 0.000 0.951 173 I N 4.069 124.699 120.570 0.100 0.000 2.354 173 I HA 0.292 4.462 4.170 -0.000 0.000 0.292 173 I C -1.811 174.330 176.117 0.040 0.000 0.989 173 I CA -2.697 58.609 61.300 0.010 0.000 1.188 173 I CB 1.832 39.829 38.000 -0.005 0.000 1.342 173 I HN 0.198 nan 8.210 nan 0.000 0.457 174 P HA 0.094 nan 4.420 nan 0.000 0.276 174 P C -0.686 176.590 177.300 -0.041 0.000 1.261 174 P CA -0.559 62.518 63.100 -0.038 0.000 0.800 174 P CB 0.762 32.196 31.700 -0.444 0.000 1.066 175 L N 0.464 121.700 121.223 0.023 0.000 2.615 175 L HA 0.231 4.571 4.340 -0.000 0.000 0.271 175 L C 0.807 177.598 176.870 -0.132 0.000 1.183 175 L CA 0.957 55.782 54.840 -0.025 0.000 0.933 175 L CB -1.426 40.642 42.059 0.015 0.000 1.199 175 L HN 0.576 nan 8.230 nan 0.000 0.487 176 A N 5.908 128.645 122.820 -0.138 0.000 2.540 176 A HA 0.719 5.039 4.320 -0.000 0.000 0.297 176 A C -0.689 176.801 177.584 -0.155 0.000 1.056 176 A CA -0.804 51.106 52.037 -0.213 0.000 0.700 176 A CB 1.857 20.710 19.000 -0.245 0.000 1.280 176 A HN 0.712 nan 8.150 nan 0.000 0.398 177 K N 1.122 121.404 120.400 -0.195 0.000 2.562 177 K HA 0.668 4.988 4.320 -0.000 0.000 0.267 177 K C -1.686 174.808 176.600 -0.177 0.000 0.938 177 K CA -0.773 55.450 56.287 -0.107 0.000 0.840 177 K CB 1.063 33.546 32.500 -0.028 0.000 1.390 177 K HN 0.291 nan 8.250 nan 0.000 0.428 178 F N 2.416 122.288 119.950 -0.129 0.000 2.484 178 F HA 0.188 4.715 4.527 -0.000 0.000 0.360 178 F C 1.473 177.227 175.800 -0.076 0.000 1.101 178 F CA -0.235 57.681 58.000 -0.141 0.000 1.251 178 F CB 0.796 39.693 39.000 -0.172 0.000 1.132 178 F HN 0.558 nan 8.300 nan 0.000 0.570 179 I N -0.990 119.640 120.570 0.100 0.000 4.018 179 I HA 0.351 4.520 4.170 -0.000 0.000 0.337 179 I C -0.801 175.358 176.117 0.070 0.000 1.327 179 I CA -0.192 61.155 61.300 0.079 0.000 1.100 179 I CB -0.139 37.909 38.000 0.080 0.000 1.025 179 I HN 0.536 nan 8.210 nan 0.000 0.396 180 D N -0.721 119.742 120.400 0.105 0.000 3.235 180 D HA 0.024 4.664 4.640 -0.000 0.000 0.360 180 D C 0.088 176.443 176.300 0.091 0.000 1.465 180 D CA -0.573 53.466 54.000 0.066 0.000 0.874 180 D CB 0.216 41.035 40.800 0.033 0.000 1.465 180 D HN -0.031 nan 8.370 nan 0.000 0.533 181 E N -1.010 119.210 120.200 0.034 0.000 2.204 181 E HA -0.021 4.329 4.350 -0.000 0.000 0.194 181 E C 0.872 177.509 176.600 0.062 0.000 0.989 181 E CA 1.790 58.186 56.400 -0.006 0.000 0.824 181 E CB -0.067 29.627 29.700 -0.010 0.000 0.756 181 E HN 0.598 nan 8.360 nan 0.000 0.477 182 T N -3.189 111.425 114.554 0.102 0.000 3.004 182 T HA 0.125 4.475 4.350 -0.000 0.000 0.266 182 T C 0.507 175.225 174.700 0.029 0.000 0.986 182 T CA -0.350 61.799 62.100 0.082 0.000 0.902 182 T CB 0.788 69.683 68.868 0.045 0.000 1.118 182 T HN -0.205 nan 8.240 nan 0.000 0.522 183 T N 2.414 116.981 114.554 0.022 0.000 2.841 183 T HA 0.632 4.982 4.350 -0.000 0.000 0.285 183 T C -0.686 173.824 174.700 -0.317 0.000 0.991 183 T CA -0.533 61.503 62.100 -0.107 0.000 0.966 183 T CB 1.559 70.421 68.868 -0.009 0.000 0.962 183 T HN 0.244 nan 8.240 nan 0.000 0.438 184 I N 3.016 123.276 120.570 -0.518 0.000 2.321 184 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 184 I C 0.503 176.371 176.117 -0.414 0.000 0.998 184 I CA -0.693 60.206 61.300 -0.668 0.000 1.227 184 I CB 1.487 38.982 38.000 -0.843 0.000 1.368 184 I HN 0.482 nan 8.210 nan 0.000 0.466 185 Q N 7.188 126.779 119.800 -0.348 0.000 2.288 185 Q HA 0.432 4.772 4.340 -0.000 0.000 0.258 185 Q C -1.434 174.243 176.000 -0.538 0.000 0.957 185 Q CA -0.476 55.039 55.803 -0.480 0.000 0.919 185 Q CB 0.987 29.548 28.738 -0.295 0.000 1.185 185 Q HN 0.607 nan 8.270 nan 0.000 0.408 186 L N 4.346 125.134 121.223 -0.726 0.000 2.282 186 L HA 0.639 4.979 4.340 -0.000 0.000 0.288 186 L C 0.634 177.067 176.870 -0.728 0.000 1.033 186 L CA -0.118 54.247 54.840 -0.791 0.000 0.807 186 L CB 1.322 42.678 42.059 -1.171 0.000 1.209 186 L HN 1.022 nan 8.230 nan 0.000 0.423 187 G N 0.000 108.602 108.800 -0.329 0.000 5.446 187 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 187 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 187 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 187 G HN 0.000 nan 8.290 nan 0.000 0.925