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 2nvf_1_A DATA FIRST_RESID 47 DATA SEQUENCE LASIFVDVSS VEPGVQLTVK FLGKPIFIRR RTEADIELGR SVQLGQLVDT DATA SEQUENCE NARNANIDAG AEATDQNRTL DEAGEWLVMW GVCTHLGcVP IGGVSGDFGG DATA SEQUENCE WFCPcHGCHY 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 0.000 176.926 176.870 0.093 0.000 1.165 47 L CA 0.000 54.889 54.840 0.081 0.000 0.813 47 L CB 0.000 42.101 42.059 0.070 0.000 0.961 48 A N -0.312 122.562 122.820 0.091 0.000 1.969 48 A HA 0.244 4.576 4.320 0.020 0.000 0.218 48 A C 1.609 179.314 177.584 0.202 0.000 1.169 48 A CA 1.345 53.459 52.037 0.129 0.000 0.635 48 A CB -0.325 18.736 19.000 0.103 0.000 0.810 48 A HN 1.179 nan 8.150 nan 0.000 0.445 49 S N -0.049 115.702 115.700 0.085 0.000 2.558 49 S HA 0.352 4.834 4.470 0.020 0.000 0.291 49 S C 0.236 174.639 174.600 -0.328 0.000 1.306 49 S CA 0.629 58.729 58.200 -0.167 0.000 1.056 49 S CB 0.018 63.040 63.200 -0.297 0.000 0.836 49 S HN 0.547 nan 8.310 nan 0.000 0.504 50 I N -1.347 118.827 120.570 -0.660 0.000 3.067 50 I HA 0.815 4.997 4.170 0.020 0.000 0.312 50 I C -1.418 174.093 176.117 -1.009 0.000 1.073 50 I CA -1.278 59.674 61.300 -0.580 0.000 1.016 50 I CB 1.662 39.493 38.000 -0.283 0.000 1.227 50 I HN 0.372 nan 8.210 nan 0.000 0.456 51 F N 2.619 122.470 119.950 -0.166 0.000 2.553 51 F HA 0.556 5.088 4.527 0.009 0.000 0.335 51 F C -0.556 175.150 175.800 -0.158 0.000 1.148 51 F CA -0.809 57.090 58.000 -0.167 0.000 0.963 51 F CB 2.025 40.955 39.000 -0.116 0.000 1.217 51 F HN 0.103 nan 8.300 nan 0.000 0.441 52 V N 2.080 121.931 119.914 -0.105 0.000 2.370 52 V HA 0.242 4.374 4.120 0.020 0.000 0.283 52 V C -0.455 175.578 176.094 -0.102 0.000 1.023 52 V CA -0.731 61.500 62.300 -0.116 0.000 0.857 52 V CB 1.588 33.296 31.823 -0.191 0.000 0.985 52 V HN 0.578 nan 8.190 nan 0.000 0.443 53 D N 4.117 124.489 120.400 -0.045 0.000 2.338 53 D HA 0.156 4.808 4.640 0.020 0.000 0.255 53 D C 0.664 176.952 176.300 -0.021 0.000 1.237 53 D CA -0.130 53.854 54.000 -0.028 0.000 0.883 53 D CB 1.677 42.478 40.800 0.002 0.000 1.087 53 D HN 0.434 nan 8.370 nan 0.000 0.485 54 V N 1.726 121.617 119.914 -0.039 0.000 3.271 54 V HA 0.107 4.239 4.120 0.020 0.000 0.327 54 V C 1.595 177.772 176.094 0.138 0.000 1.389 54 V CA 0.466 62.783 62.300 0.028 0.000 1.156 54 V CB -0.483 31.256 31.823 -0.139 0.000 1.103 54 V HN 0.471 nan 8.190 nan 0.000 0.453 55 S N 0.302 116.059 115.700 0.094 0.000 2.442 55 S HA -0.098 4.384 4.470 0.020 0.000 0.236 55 S C 1.627 176.303 174.600 0.126 0.000 1.007 55 S CA 1.567 59.834 58.200 0.112 0.000 0.965 55 S CB -0.434 62.807 63.200 0.069 0.000 0.773 55 S HN 0.590 nan 8.310 nan 0.000 0.504 56 S N 0.555 116.324 115.700 0.116 0.000 2.554 56 S HA 0.342 4.824 4.470 0.020 0.000 0.226 56 S C 0.048 174.717 174.600 0.115 0.000 0.980 56 S CA -0.411 57.847 58.200 0.098 0.000 0.939 56 S CB 0.480 63.720 63.200 0.067 0.000 0.832 56 S HN 0.355 nan 8.310 nan 0.000 0.486 57 V N 3.642 123.665 119.914 0.182 0.000 2.405 57 V HA 0.215 4.347 4.120 0.020 0.000 0.264 57 V C 0.395 176.563 176.094 0.123 0.000 1.048 57 V CA -0.226 62.184 62.300 0.182 0.000 0.966 57 V CB 0.474 32.487 31.823 0.318 0.000 1.015 57 V HN 0.284 nan 8.190 nan 0.000 0.477 58 E N 5.917 126.145 120.200 0.047 0.000 2.280 58 E HA 0.376 4.739 4.350 0.020 0.000 0.264 58 E C -2.463 174.101 176.600 -0.059 0.000 1.064 58 E CA -2.196 54.205 56.400 0.001 0.000 0.900 58 E CB 0.861 30.562 29.700 0.003 0.000 1.123 58 E HN 0.364 nan 8.360 nan 0.000 0.418 59 P HA 0.016 nan 4.420 nan 0.000 0.265 59 P C 0.489 177.737 177.300 -0.087 0.000 1.193 59 P CA 0.995 64.025 63.100 -0.117 0.000 0.765 59 P CB 0.288 31.929 31.700 -0.098 0.000 0.823 60 G N 1.021 109.763 108.800 -0.097 0.000 2.157 60 G HA2 -0.179 3.793 3.960 0.020 0.000 0.248 60 G HA3 -0.179 3.793 3.960 0.020 0.000 0.248 60 G C -0.061 174.799 174.900 -0.067 0.000 0.979 60 G CA -0.193 44.859 45.100 -0.080 0.000 0.650 60 G HN 0.523 nan 8.290 nan 0.000 0.529 61 V N 0.697 120.580 119.914 -0.052 0.000 2.513 61 V HA 0.649 4.782 4.120 0.020 0.000 0.299 61 V C 0.323 176.422 176.094 0.008 0.000 1.035 61 V CA -0.558 61.729 62.300 -0.022 0.000 0.889 61 V CB 1.892 33.716 31.823 0.001 0.000 0.988 61 V HN 0.441 nan 8.190 nan 0.000 0.440 62 Q N 3.176 122.983 119.800 0.013 0.000 2.322 62 Q HA 0.585 4.937 4.340 0.020 0.000 0.265 62 Q C -1.546 174.485 176.000 0.051 0.000 0.985 62 Q CA -0.771 55.062 55.803 0.050 0.000 0.849 62 Q CB 1.899 30.647 28.738 0.018 0.000 1.274 62 Q HN 0.651 nan 8.270 nan 0.000 0.449 63 L N 3.476 124.757 121.223 0.096 0.000 2.289 63 L HA 0.516 4.868 4.340 0.020 0.000 0.285 63 L C -1.015 175.917 176.870 0.103 0.000 1.049 63 L CA 0.337 55.229 54.840 0.087 0.000 0.804 63 L CB 1.941 44.060 42.059 0.100 0.000 1.195 63 L HN 0.623 nan 8.230 nan 0.000 0.428 64 T N 5.226 119.839 114.554 0.099 0.000 2.786 64 T HA 0.643 5.005 4.350 0.020 0.000 0.283 64 T C -0.661 174.108 174.700 0.115 0.000 0.992 64 T CA -0.417 61.781 62.100 0.163 0.000 0.954 64 T CB 1.174 70.154 68.868 0.186 0.000 0.934 64 T HN 0.582 nan 8.240 nan 0.000 0.440 65 V N 1.079 121.051 119.914 0.097 0.000 2.823 65 V HA 0.722 4.854 4.120 0.020 0.000 0.312 65 V C -0.483 175.659 176.094 0.080 0.000 1.072 65 V CA -1.301 61.032 62.300 0.055 0.000 0.937 65 V CB 1.969 33.785 31.823 -0.012 0.000 1.013 65 V HN 0.758 nan 8.190 nan 0.000 0.430 66 K N 3.134 123.592 120.400 0.098 0.000 2.227 66 K HA 0.613 4.946 4.320 0.020 0.000 0.280 66 K C -1.623 175.107 176.600 0.217 0.000 1.041 66 K CA -0.520 55.850 56.287 0.139 0.000 0.905 66 K CB 1.088 33.653 32.500 0.108 0.000 1.068 66 K HN 0.825 nan 8.250 nan 0.000 0.470 67 F N 5.955 125.938 119.950 0.055 0.000 2.573 67 F HA 0.254 4.792 4.527 0.018 0.000 0.316 67 F C -0.176 175.747 175.800 0.205 0.000 1.148 67 F CA -0.933 57.103 58.000 0.061 0.000 0.940 67 F CB 0.895 39.852 39.000 -0.072 0.000 1.214 67 F HN 0.569 nan 8.300 nan 0.000 0.448 68 L N 6.172 127.187 121.223 -0.347 0.000 3.737 68 L HA -0.283 4.069 4.340 0.020 0.000 0.418 68 L C 1.017 177.818 176.870 -0.114 0.000 1.216 68 L CA 0.938 55.589 54.840 -0.314 0.000 0.915 68 L CB -2.036 39.748 42.059 -0.459 0.000 1.834 68 L HN 1.233 nan 8.230 nan 0.000 0.943 69 G N -1.135 107.650 108.800 -0.025 0.000 2.179 69 G HA2 -0.281 3.691 3.960 0.020 0.000 0.260 69 G HA3 -0.281 3.691 3.960 0.020 0.000 0.260 69 G C 0.216 175.135 174.900 0.032 0.000 0.977 69 G CA 0.853 45.950 45.100 -0.004 0.000 0.641 69 G HN 0.492 nan 8.290 nan 0.000 0.533 70 K N 0.480 120.947 120.400 0.110 0.000 2.443 70 K HA 0.559 4.891 4.320 0.020 0.000 0.251 70 K C -2.864 173.877 176.600 0.235 0.000 0.972 70 K CA -2.161 54.213 56.287 0.145 0.000 0.833 70 K CB 3.085 35.640 32.500 0.092 0.000 1.317 70 K HN -0.029 nan 8.250 nan 0.000 0.441 71 P HA 0.208 nan 4.420 nan 0.000 0.276 71 P C -0.709 176.603 177.300 0.020 0.000 1.230 71 P CA 0.012 63.185 63.100 0.122 0.000 0.776 71 P CB 0.666 32.454 31.700 0.147 0.000 0.888 72 I N 3.669 124.221 120.570 -0.029 0.000 2.354 72 I HA 0.277 4.459 4.170 0.020 0.000 0.292 72 I C -0.007 176.147 176.117 0.061 0.000 0.989 72 I CA -0.862 60.312 61.300 -0.209 0.000 1.188 72 I CB 0.837 38.612 38.000 -0.375 0.000 1.342 72 I HN 0.116 nan 8.210 nan 0.000 0.457 73 F N 6.729 126.607 119.950 -0.121 0.000 2.411 73 F HA 0.436 4.973 4.527 0.016 0.000 0.350 73 F C 0.365 176.141 175.800 -0.039 0.000 1.114 73 F CA -1.145 56.825 58.000 -0.049 0.000 1.135 73 F CB 0.675 39.626 39.000 -0.082 0.000 1.120 73 F HN 0.179 nan 8.300 nan 0.000 0.495 74 I N 4.442 125.140 120.570 0.213 0.000 2.405 74 I HA 0.329 4.511 4.170 0.020 0.000 0.280 74 I C -0.058 176.207 176.117 0.246 0.000 1.027 74 I CA -0.494 60.922 61.300 0.194 0.000 1.161 74 I CB 1.159 39.243 38.000 0.140 0.000 1.300 74 I HN 0.469 nan 8.210 nan 0.000 0.463 75 R N 6.044 126.699 120.500 0.258 0.000 2.294 75 R HA 0.439 4.791 4.340 0.020 0.000 0.319 75 R C -0.248 176.092 176.300 0.066 0.000 0.984 75 R CA -0.751 55.466 56.100 0.196 0.000 0.861 75 R CB 1.185 31.666 30.300 0.301 0.000 1.104 75 R HN 0.521 nan 8.270 nan 0.000 0.451 76 R N 4.502 124.935 120.500 -0.112 0.000 2.220 76 R HA 0.160 4.513 4.340 0.020 0.000 0.340 76 R C -0.389 175.750 176.300 -0.268 0.000 1.076 76 R CA -0.308 55.505 56.100 -0.478 0.000 0.920 76 R CB 0.456 30.360 30.300 -0.660 0.000 1.062 76 R HN 0.572 nan 8.270 nan 0.000 0.469 77 R N 1.771 122.133 120.500 -0.229 0.000 2.539 77 R HA 0.074 4.426 4.340 0.020 0.000 0.275 77 R C 0.472 176.698 176.300 -0.124 0.000 1.077 77 R CA -0.018 56.017 56.100 -0.108 0.000 1.097 77 R CB 0.852 31.130 30.300 -0.038 0.000 1.018 77 R HN 0.645 nan 8.270 nan 0.000 0.483 78 T N -1.325 113.180 114.554 -0.083 0.000 2.816 78 T HA 0.069 4.432 4.350 0.020 0.000 0.282 78 T C 1.139 175.807 174.700 -0.054 0.000 0.993 78 T CA -0.871 61.185 62.100 -0.074 0.000 0.994 78 T CB 0.949 69.780 68.868 -0.062 0.000 1.025 78 T HN 0.438 nan 8.240 nan 0.000 0.529 79 E N 0.636 120.808 120.200 -0.047 0.000 2.153 79 E HA -0.096 4.266 4.350 0.020 0.000 0.194 79 E C 2.370 178.958 176.600 -0.019 0.000 0.988 79 E CA 1.445 57.826 56.400 -0.031 0.000 0.811 79 E CB -0.934 28.749 29.700 -0.028 0.000 0.746 79 E HN 0.816 nan 8.360 nan 0.000 0.466 80 A N 1.840 124.647 122.820 -0.022 0.000 1.898 80 A HA -0.182 4.150 4.320 0.020 0.000 0.216 80 A C 1.839 179.422 177.584 -0.002 0.000 1.181 80 A CA 1.615 53.644 52.037 -0.013 0.000 0.620 80 A CB -0.333 18.654 19.000 -0.021 0.000 0.819 80 A HN 0.059 nan 8.150 nan 0.000 0.442 81 D N 0.243 120.639 120.400 -0.007 0.000 2.104 81 D HA -0.154 4.498 4.640 0.020 0.000 0.194 81 D C 1.885 178.207 176.300 0.037 0.000 0.994 81 D CA 1.426 55.435 54.000 0.016 0.000 0.830 81 D CB -0.367 40.439 40.800 0.009 0.000 0.959 81 D HN 0.543 nan 8.370 nan 0.000 0.452 82 I N 0.845 121.426 120.570 0.019 0.000 2.163 82 I HA -0.215 3.967 4.170 0.020 0.000 0.240 82 I C 2.555 178.691 176.117 0.031 0.000 1.081 82 I CA 1.026 62.341 61.300 0.026 0.000 1.353 82 I CB -0.272 37.731 38.000 0.005 0.000 1.054 82 I HN -0.005 nan 8.210 nan 0.000 0.407 83 E N 1.487 121.700 120.200 0.021 0.000 2.058 83 E HA -0.227 4.135 4.350 0.020 0.000 0.194 83 E C 2.373 178.994 176.600 0.034 0.000 0.997 83 E CA 1.289 57.703 56.400 0.023 0.000 0.801 83 E CB -0.042 29.666 29.700 0.013 0.000 0.746 83 E HN 0.435 nan 8.360 nan 0.000 0.450 84 L N 0.085 121.331 121.223 0.039 0.000 2.046 84 L HA -0.099 4.253 4.340 0.020 0.000 0.208 84 L C 2.675 179.590 176.870 0.075 0.000 1.077 84 L CA 1.170 56.044 54.840 0.055 0.000 0.747 84 L CB -0.690 41.404 42.059 0.058 0.000 0.896 84 L HN 0.318 nan 8.230 nan 0.000 0.432 85 G N -0.117 108.732 108.800 0.082 0.000 2.442 85 G HA2 -0.246 3.727 3.960 0.020 0.000 0.219 85 G HA3 -0.246 3.727 3.960 0.020 0.000 0.219 85 G C 1.698 176.643 174.900 0.074 0.000 1.141 85 G CA 0.433 45.589 45.100 0.094 0.000 0.763 85 G HN 0.322 nan 8.290 nan 0.000 0.554 86 R N 0.354 120.889 120.500 0.059 0.000 2.299 86 R HA 0.150 4.502 4.340 0.020 0.000 0.197 86 R C 2.093 178.420 176.300 0.044 0.000 0.971 86 R CA 0.512 56.641 56.100 0.048 0.000 1.030 86 R CB 0.185 30.509 30.300 0.039 0.000 0.932 86 R HN 0.237 nan 8.270 nan 0.000 0.477 87 S N 0.099 115.829 115.700 0.049 0.000 2.548 87 S HA 0.079 4.562 4.470 0.020 0.000 0.215 87 S C 0.581 175.212 174.600 0.051 0.000 0.976 87 S CA -0.014 58.213 58.200 0.045 0.000 0.908 87 S CB 0.514 63.740 63.200 0.043 0.000 0.781 87 S HN -0.056 nan 8.310 nan 0.000 0.519 88 V N 2.884 122.834 119.914 0.060 0.000 2.498 88 V HA 0.209 4.341 4.120 0.020 0.000 0.279 88 V C 0.147 176.270 176.094 0.048 0.000 1.048 88 V CA -0.540 61.798 62.300 0.063 0.000 0.967 88 V CB 1.112 32.981 31.823 0.076 0.000 0.988 88 V HN 0.341 nan 8.190 nan 0.000 0.473 89 Q N 2.819 122.644 119.800 0.042 0.000 2.293 89 Q HA 0.366 4.718 4.340 0.020 0.000 0.251 89 Q C 1.011 177.029 176.000 0.030 0.000 0.930 89 Q CA -0.497 55.326 55.803 0.033 0.000 0.893 89 Q CB 1.441 30.196 28.738 0.029 0.000 1.215 89 Q HN 0.605 nan 8.270 nan 0.000 0.425 90 L N 1.352 122.591 121.223 0.026 0.000 2.081 90 L HA -0.213 4.140 4.340 0.020 0.000 0.212 90 L C 2.010 178.890 176.870 0.016 0.000 1.080 90 L CA 1.460 56.313 54.840 0.022 0.000 0.754 90 L CB -0.575 41.496 42.059 0.020 0.000 0.893 90 L HN 0.956 nan 8.230 nan 0.000 0.433 91 G N -1.148 107.662 108.800 0.016 0.000 2.535 91 G HA2 -0.217 3.755 3.960 0.020 0.000 0.218 91 G HA3 -0.217 3.755 3.960 0.020 0.000 0.218 91 G C 1.436 176.343 174.900 0.012 0.000 1.122 91 G CA 0.212 45.320 45.100 0.013 0.000 0.769 91 G HN 0.459 nan 8.290 nan 0.000 0.549 92 Q N -0.715 119.095 119.800 0.016 0.000 2.398 92 Q HA 0.258 4.610 4.340 0.020 0.000 0.204 92 Q C 0.555 176.552 176.000 -0.005 0.000 0.932 92 Q CA -0.148 55.665 55.803 0.017 0.000 0.916 92 Q CB 0.243 29.002 28.738 0.036 0.000 1.024 92 Q HN 0.379 nan 8.270 nan 0.000 0.504 93 L N 0.308 121.527 121.223 -0.008 0.000 2.371 93 L HA 0.072 4.424 4.340 0.020 0.000 0.272 93 L C 1.379 178.229 176.870 -0.033 0.000 1.124 93 L CA -0.486 54.338 54.840 -0.026 0.000 0.816 93 L CB 0.959 43.015 42.059 -0.006 0.000 1.129 93 L HN -0.081 nan 8.230 nan 0.000 0.448 94 V N 0.178 120.057 119.914 -0.058 0.000 2.358 94 V HA -0.154 3.978 4.120 0.020 0.000 0.246 94 V C 0.470 176.549 176.094 -0.025 0.000 1.047 94 V CA 1.619 63.889 62.300 -0.051 0.000 1.035 94 V CB -0.364 31.411 31.823 -0.080 0.000 0.658 94 V HN 0.840 nan 8.190 nan 0.000 0.452 95 D N -0.601 119.790 120.400 -0.015 0.000 2.471 95 D HA 0.214 4.866 4.640 0.020 0.000 0.245 95 D C 0.869 177.176 176.300 0.012 0.000 1.116 95 D CA 0.174 54.176 54.000 0.004 0.000 0.853 95 D CB 1.728 42.539 40.800 0.017 0.000 1.123 95 D HN 0.269 nan 8.370 nan 0.000 0.540 96 T N 0.644 115.205 114.554 0.011 0.000 3.129 96 T HA 0.074 4.436 4.350 0.020 0.000 0.251 96 T C 0.775 175.487 174.700 0.020 0.000 1.117 96 T CA -0.451 61.658 62.100 0.015 0.000 1.034 96 T CB -0.161 68.714 68.868 0.012 0.000 0.968 96 T HN 0.261 nan 8.240 nan 0.000 0.526 97 N N 0.855 119.567 118.700 0.021 0.000 2.499 97 N HA 0.395 5.148 4.740 0.020 0.000 0.281 97 N C 1.286 176.813 175.510 0.029 0.000 1.098 97 N CA 0.229 53.292 53.050 0.023 0.000 0.979 97 N CB 1.651 40.150 38.487 0.019 0.000 1.121 97 N HN 0.203 nan 8.380 nan 0.000 0.466 98 A N 3.888 126.726 122.820 0.030 0.000 2.070 98 A HA -0.092 4.240 4.320 0.020 0.000 0.220 98 A C 0.747 178.353 177.584 0.036 0.000 1.159 98 A CA 0.619 52.677 52.037 0.035 0.000 0.656 98 A CB -0.161 18.860 19.000 0.034 0.000 0.800 98 A HN 0.836 nan 8.150 nan 0.000 0.453 99 R N -0.786 119.734 120.500 0.034 0.000 3.416 99 R HA -0.167 4.185 4.340 0.020 0.000 0.263 99 R C -0.581 175.746 176.300 0.045 0.000 1.053 99 R CA 0.965 57.087 56.100 0.037 0.000 0.705 99 R CB -2.671 27.652 30.300 0.038 0.000 1.124 99 R HN 0.661 nan 8.270 nan 0.000 0.444 100 N N -0.038 118.686 118.700 0.041 0.000 2.479 100 N HA 0.405 5.157 4.740 0.020 0.000 0.261 100 N C 0.767 176.302 175.510 0.042 0.000 0.979 100 N CA 0.406 53.481 53.050 0.041 0.000 0.930 100 N CB 1.575 40.083 38.487 0.035 0.000 1.172 100 N HN 0.156 nan 8.380 nan 0.000 0.499 101 A N 3.681 126.533 122.820 0.053 0.000 2.070 101 A HA -0.118 4.214 4.320 0.020 0.000 0.220 101 A C 1.406 179.011 177.584 0.036 0.000 1.159 101 A CA 1.047 53.116 52.037 0.053 0.000 0.656 101 A CB -0.187 18.862 19.000 0.081 0.000 0.800 101 A HN 0.768 nan 8.150 nan 0.000 0.453 102 N N -0.375 118.341 118.700 0.027 0.000 2.422 102 N HA 0.147 4.899 4.740 0.020 0.000 0.181 102 N C 0.615 176.139 175.510 0.023 0.000 1.080 102 N CA 1.026 54.089 53.050 0.020 0.000 0.893 102 N CB 0.144 38.640 38.487 0.015 0.000 0.973 102 N HN 0.799 nan 8.380 nan 0.000 0.456 103 I N -2.978 117.607 120.570 0.025 0.000 3.343 103 I HA 0.415 4.597 4.170 0.020 0.000 0.315 103 I C -0.657 175.474 176.117 0.023 0.000 1.153 103 I CA -1.101 60.214 61.300 0.024 0.000 0.952 103 I CB 1.342 39.358 38.000 0.027 0.000 1.287 103 I HN -0.341 nan 8.210 nan 0.000 0.472 104 D N 1.206 121.619 120.400 0.021 0.000 2.525 104 D HA 0.217 4.869 4.640 0.020 0.000 0.235 104 D C 1.117 177.428 176.300 0.019 0.000 1.137 104 D CA 0.810 54.821 54.000 0.018 0.000 0.868 104 D CB 1.504 42.315 40.800 0.017 0.000 1.180 104 D HN 0.714 nan 8.370 nan 0.000 0.465 105 A N 3.068 125.898 122.820 0.017 0.000 2.172 105 A HA 0.065 4.398 4.320 0.020 0.000 0.216 105 A C 1.859 179.452 177.584 0.015 0.000 1.154 105 A CA 1.136 53.183 52.037 0.016 0.000 0.701 105 A CB -0.271 18.737 19.000 0.013 0.000 0.789 105 A HN 0.636 nan 8.150 nan 0.000 0.465 106 G N -0.979 107.830 108.800 0.014 0.000 3.189 106 G HA2 0.425 4.398 3.960 0.020 0.000 0.225 106 G HA3 0.425 4.398 3.960 0.020 0.000 0.225 106 G C 0.603 175.513 174.900 0.016 0.000 1.159 106 G CA 0.489 45.597 45.100 0.014 0.000 0.763 106 G HN 0.701 nan 8.290 nan 0.000 0.549 107 A N 0.489 123.320 122.820 0.019 0.000 2.483 107 A HA 0.422 4.754 4.320 0.020 0.000 0.238 107 A C 0.283 177.881 177.584 0.023 0.000 1.070 107 A CA -0.115 51.935 52.037 0.021 0.000 0.770 107 A CB 0.346 19.360 19.000 0.024 0.000 1.008 107 A HN 0.436 nan 8.150 nan 0.000 0.497 108 E N 0.736 120.950 120.200 0.023 0.000 2.366 108 E HA 0.359 4.721 4.350 0.020 0.000 0.266 108 E C 0.412 177.030 176.600 0.030 0.000 1.051 108 E CA 0.156 56.571 56.400 0.024 0.000 0.884 108 E CB 0.883 30.596 29.700 0.023 0.000 1.006 108 E HN 0.690 nan 8.360 nan 0.000 0.417 109 A N 2.905 125.744 122.820 0.031 0.000 2.810 109 A HA 0.030 4.362 4.320 0.020 0.000 0.247 109 A C 0.606 178.216 177.584 0.042 0.000 1.576 109 A CA -0.305 51.755 52.037 0.038 0.000 1.294 109 A CB -1.283 17.741 19.000 0.039 0.000 0.976 109 A HN 0.595 nan 8.150 nan 0.000 0.631 110 T N -3.466 111.113 114.554 0.040 0.000 2.856 110 T HA 0.102 4.464 4.350 0.020 0.000 0.306 110 T C 0.748 175.479 174.700 0.052 0.000 1.062 110 T CA 0.499 62.625 62.100 0.043 0.000 1.083 110 T CB 0.760 69.651 68.868 0.038 0.000 0.984 110 T HN 0.430 nan 8.240 nan 0.000 0.542 111 D N 0.733 121.167 120.400 0.057 0.000 2.133 111 D HA -0.174 4.478 4.640 0.020 0.000 0.195 111 D C 2.108 178.446 176.300 0.063 0.000 0.997 111 D CA 1.492 55.531 54.000 0.066 0.000 0.840 111 D CB -0.064 40.775 40.800 0.065 0.000 0.947 111 D HN 0.671 nan 8.370 nan 0.000 0.452 112 Q N -0.120 119.713 119.800 0.054 0.000 2.170 112 Q HA -0.029 4.323 4.340 0.020 0.000 0.203 112 Q C 1.225 177.258 176.000 0.055 0.000 0.976 112 Q CA 0.921 56.756 55.803 0.054 0.000 0.858 112 Q CB -0.032 28.732 28.738 0.044 0.000 0.907 112 Q HN 0.259 nan 8.270 nan 0.000 0.433 113 N N -0.340 118.390 118.700 0.051 0.000 2.383 113 N HA 0.023 4.776 4.740 0.020 0.000 0.192 113 N C 0.493 176.034 175.510 0.051 0.000 1.141 113 N CA 0.255 53.333 53.050 0.048 0.000 0.851 113 N CB 0.452 38.963 38.487 0.040 0.000 0.976 113 N HN 0.106 nan 8.380 nan 0.000 0.465 114 R N -0.430 120.106 120.500 0.061 0.000 2.404 114 R HA 0.147 4.499 4.340 0.020 0.000 0.237 114 R C 0.459 176.804 176.300 0.075 0.000 0.907 114 R CA 0.253 56.390 56.100 0.062 0.000 1.063 114 R CB 0.263 30.605 30.300 0.069 0.000 1.134 114 R HN 0.208 nan 8.270 nan 0.000 0.529 115 T N -2.947 111.661 114.554 0.090 0.000 2.932 115 T HA 0.438 4.801 4.350 0.020 0.000 0.289 115 T C 1.392 176.175 174.700 0.137 0.000 1.039 115 T CA -0.791 61.385 62.100 0.127 0.000 1.024 115 T CB 1.748 70.700 68.868 0.141 0.000 1.090 115 T HN -0.150 nan 8.240 nan 0.000 0.496 116 L N 0.341 121.682 121.223 0.197 0.000 2.156 116 L HA 0.147 4.499 4.340 0.020 0.000 0.208 116 L C 0.837 177.826 176.870 0.198 0.000 1.095 116 L CA 0.836 55.794 54.840 0.196 0.000 0.770 116 L CB -0.419 41.793 42.059 0.256 0.000 0.914 116 L HN 0.787 nan 8.230 nan 0.000 0.439 117 D N -1.300 119.237 120.400 0.228 0.000 2.269 117 D HA 0.093 4.745 4.640 0.020 0.000 0.244 117 D C 0.415 176.782 176.300 0.112 0.000 0.992 117 D CA -0.590 53.508 54.000 0.163 0.000 0.894 117 D CB 1.332 42.256 40.800 0.208 0.000 1.248 117 D HN -0.024 nan 8.370 nan 0.000 0.468 118 E N 0.392 120.635 120.200 0.072 0.000 2.153 118 E HA -0.136 4.226 4.350 0.020 0.000 0.194 118 E C 1.722 178.352 176.600 0.049 0.000 0.988 118 E CA 1.222 57.654 56.400 0.053 0.000 0.811 118 E CB -0.056 29.665 29.700 0.035 0.000 0.746 118 E HN 0.632 nan 8.360 nan 0.000 0.466 119 A N 0.386 123.237 122.820 0.051 0.000 2.119 119 A HA 0.087 4.420 4.320 0.020 0.000 0.217 119 A C 1.912 179.516 177.584 0.034 0.000 1.153 119 A CA 1.084 53.142 52.037 0.035 0.000 0.692 119 A CB -0.467 18.550 19.000 0.028 0.000 0.799 119 A HN 0.364 nan 8.150 nan 0.000 0.458 120 G N -0.908 107.930 108.800 0.062 0.000 2.148 120 G HA2 -0.291 3.681 3.960 0.020 0.000 0.254 120 G HA3 -0.291 3.681 3.960 0.020 0.000 0.254 120 G C 0.529 175.441 174.900 0.019 0.000 0.981 120 G CA 0.682 45.817 45.100 0.058 0.000 0.670 120 G HN 0.613 nan 8.290 nan 0.000 0.528 121 E N -1.528 118.653 120.200 -0.033 0.000 2.285 121 E HA 0.046 4.408 4.350 0.020 0.000 0.194 121 E C 0.341 176.714 176.600 -0.378 0.000 0.997 121 E CA 0.437 56.677 56.400 -0.267 0.000 0.845 121 E CB 0.143 29.567 29.700 -0.459 0.000 0.782 121 E HN 0.707 nan 8.360 nan 0.000 0.491 122 W N 1.532 122.902 121.300 0.117 0.000 2.299 122 W HA 0.340 5.010 4.660 0.017 0.000 0.319 122 W C -0.806 175.783 176.519 0.116 0.000 1.008 122 W CA -0.892 56.544 57.345 0.153 0.000 1.384 122 W CB 0.780 30.411 29.460 0.284 0.000 1.220 122 W HN -0.089 nan 8.180 nan 0.000 0.402 123 L N 5.519 126.909 121.223 0.278 0.000 2.276 123 L HA 0.665 5.017 4.340 0.020 0.000 0.286 123 L C -0.886 176.082 176.870 0.162 0.000 1.024 123 L CA -0.651 54.305 54.840 0.193 0.000 0.826 123 L CB 0.810 42.982 42.059 0.187 0.000 1.211 123 L HN 0.123 nan 8.230 nan 0.000 0.422 124 V N 7.250 127.211 119.914 0.078 0.000 2.444 124 V HA 0.637 4.770 4.120 0.020 0.000 0.294 124 V C 0.074 176.096 176.094 -0.120 0.000 1.022 124 V CA -0.440 61.846 62.300 -0.023 0.000 0.850 124 V CB 1.344 33.118 31.823 -0.083 0.000 0.992 124 V HN 0.896 nan 8.190 nan 0.000 0.426 125 M N 2.395 121.884 119.600 -0.185 0.000 2.569 125 M HA 0.595 5.088 4.480 0.020 0.000 0.279 125 M C -1.904 174.164 176.300 -0.388 0.000 1.253 125 M CA -0.722 54.419 55.300 -0.265 0.000 0.867 125 M CB 2.016 34.475 32.600 -0.235 0.000 1.727 125 M HN 0.426 nan 8.290 nan 0.000 0.467 126 W N 0.967 122.092 121.300 -0.292 0.000 2.251 126 W HA 0.457 5.131 4.660 0.023 0.000 0.327 126 W C 1.169 177.280 176.519 -0.680 0.000 1.361 126 W CA 0.178 57.300 57.345 -0.372 0.000 1.234 126 W CB 0.677 29.986 29.460 -0.250 0.000 1.212 126 W HN 0.860 nan 8.180 nan 0.000 0.557 127 G N 2.894 111.239 108.800 -0.759 0.000 3.541 127 G HA2 0.339 4.311 3.960 0.020 0.000 0.253 127 G HA3 0.339 4.311 3.960 0.020 0.000 0.253 127 G C -0.946 173.627 174.900 -0.546 0.000 1.017 127 G CA -0.305 43.901 45.100 -1.490 0.000 1.832 127 G HN 0.289 nan 8.290 nan 0.000 0.649 128 V N 0.872 120.588 119.914 -0.330 0.000 2.398 128 V HA 0.156 4.289 4.120 0.020 0.000 0.282 128 V C 0.451 176.458 176.094 -0.145 0.000 1.014 128 V CA -1.493 60.704 62.300 -0.171 0.000 0.838 128 V CB 1.006 32.738 31.823 -0.152 0.000 1.018 128 V HN 0.427 nan 8.190 nan 0.000 0.432 129 C N 4.790 124.049 119.300 -0.068 0.000 2.538 129 C HA 0.105 4.577 4.460 0.020 0.000 0.408 129 C C 2.209 177.248 174.990 0.081 0.000 1.421 129 C CA 0.989 60.039 59.018 0.054 0.000 1.642 129 C CB 0.283 28.122 27.740 0.165 0.000 2.553 129 C HN 1.078 nan 8.230 nan 0.000 0.604 130 T N 1.988 116.639 114.554 0.161 0.000 3.160 130 T HA -0.062 4.300 4.350 0.020 0.000 0.257 130 T C 1.442 176.218 174.700 0.127 0.000 1.147 130 T CA 1.462 63.624 62.100 0.104 0.000 1.064 130 T CB -0.514 68.423 68.868 0.115 0.000 0.949 130 T HN 0.944 nan 8.240 nan 0.000 0.526 131 H N 1.183 120.290 119.070 0.061 0.000 2.281 131 H HA 0.235 4.803 4.556 0.020 0.000 0.310 131 H C 1.031 176.357 175.328 -0.003 0.000 1.052 131 H CA 1.002 57.061 56.048 0.019 0.000 1.331 131 H CB -0.003 29.779 29.762 0.033 0.000 1.419 131 H HN 0.332 nan 8.280 nan 0.000 0.518 132 L N -0.153 120.952 121.223 -0.197 0.000 3.229 132 L HA 0.256 4.608 4.340 0.020 0.000 0.286 132 L C 0.926 177.758 176.870 -0.064 0.000 1.239 132 L CA 0.459 55.166 54.840 -0.221 0.000 1.035 132 L CB 1.618 43.480 42.059 -0.327 0.000 1.408 132 L HN 0.777 nan 8.230 nan 0.000 0.593 133 G N -0.425 108.364 108.800 -0.019 0.000 2.157 133 G HA2 -0.254 3.718 3.960 0.020 0.000 0.248 133 G HA3 -0.254 3.718 3.960 0.020 0.000 0.248 133 G C 0.415 175.310 174.900 -0.008 0.000 0.979 133 G CA -0.010 45.071 45.100 -0.033 0.000 0.650 133 G HN 0.322 nan 8.290 nan 0.000 0.529 134 c N -0.128 118.491 118.600 0.032 0.000 2.745 134 c HA 0.457 5.039 4.570 0.020 0.000 0.387 134 c C 1.473 175.589 174.090 0.044 0.000 1.312 134 c CA -0.189 56.162 56.329 0.037 0.000 2.204 134 c CB 0.971 43.505 42.510 0.039 0.000 2.686 134 c HN 0.447 nan 8.230 nan 0.000 0.705 135 V N 4.330 124.288 119.914 0.073 0.000 2.368 135 V HA 0.212 4.344 4.120 0.020 0.000 0.266 135 V C -1.935 174.285 176.094 0.210 0.000 1.045 135 V CA -0.898 61.486 62.300 0.140 0.000 0.899 135 V CB 0.587 32.521 31.823 0.185 0.000 1.006 135 V HN 0.776 nan 8.190 nan 0.000 0.470 136 P HA 0.203 nan 4.420 nan 0.000 0.269 136 P C -0.546 177.031 177.300 0.460 0.000 1.209 136 P CA -0.214 63.089 63.100 0.337 0.000 0.776 136 P CB 0.455 32.340 31.700 0.308 0.000 0.876 137 I N 2.058 122.848 120.570 0.366 0.000 2.342 137 I HA 0.344 4.526 4.170 0.020 0.000 0.291 137 I C 1.245 177.481 176.117 0.199 0.000 1.010 137 I CA 0.143 61.598 61.300 0.258 0.000 1.308 137 I CB 0.436 38.558 38.000 0.204 0.000 1.400 137 I HN 0.454 nan 8.210 nan 0.000 0.488 138 G N 3.333 112.119 108.800 -0.023 0.000 3.019 138 G HA2 0.507 4.479 3.960 0.020 0.000 0.152 138 G HA3 0.507 4.479 3.960 0.020 0.000 0.152 138 G C 0.563 175.226 174.900 -0.395 0.000 1.320 138 G CA -0.198 44.574 45.100 -0.547 0.000 1.013 138 G HN 0.983 nan 8.290 nan 0.000 0.593 139 G N -1.877 106.664 108.800 -0.430 0.000 2.295 139 G HA2 0.110 4.082 3.960 0.020 0.000 0.287 139 G HA3 0.110 4.082 3.960 0.020 0.000 0.287 139 G C 0.431 175.168 174.900 -0.272 0.000 1.055 139 G CA 0.654 45.586 45.100 -0.279 0.000 0.922 139 G HN 1.928 nan 8.290 nan 0.000 0.503 140 V N -2.159 117.520 119.914 -0.392 0.000 6.241 140 V HA -0.217 3.915 4.120 0.020 0.000 0.296 140 V C 0.882 176.872 176.094 -0.173 0.000 0.558 140 V CA 1.382 63.517 62.300 -0.274 0.000 0.647 140 V CB -2.096 29.620 31.823 -0.178 0.000 0.380 140 V HN 1.223 nan 8.190 nan 0.000 0.685 141 S N 0.732 116.334 115.700 -0.163 0.000 2.621 141 S HA 0.932 5.414 4.470 0.020 0.000 0.302 141 S C 0.625 175.270 174.600 0.074 0.000 1.093 141 S CA 0.432 58.606 58.200 -0.043 0.000 1.017 141 S CB 1.973 65.180 63.200 0.012 0.000 1.077 141 S HN 2.331 nan 8.310 nan 0.000 0.517 142 G N 1.667 110.479 108.800 0.020 0.000 2.725 142 G HA2 -0.161 3.811 3.960 0.020 0.000 0.220 142 G HA3 -0.161 3.811 3.960 0.020 0.000 0.220 142 G C -0.533 174.500 174.900 0.222 0.000 1.357 142 G CA -0.131 45.063 45.100 0.156 0.000 0.866 142 G HN 0.631 nan 8.290 nan 0.000 0.548 143 D N -0.368 120.299 120.400 0.445 0.000 2.349 143 D HA 0.207 4.859 4.640 0.020 0.000 0.215 143 D C 1.297 177.364 176.300 -0.387 0.000 1.016 143 D CA 0.857 54.807 54.000 -0.084 0.000 0.870 143 D CB -0.004 40.585 40.800 -0.352 0.000 0.917 143 D HN 0.282 nan 8.370 nan 0.000 0.524 144 F N -0.552 119.483 119.950 0.141 0.000 2.805 144 F HA 0.315 4.854 4.527 0.020 0.000 0.317 144 F C 1.406 177.269 175.800 0.105 0.000 1.146 144 F CA -0.526 57.541 58.000 0.112 0.000 1.265 144 F CB 0.830 39.913 39.000 0.138 0.000 0.992 144 F HN -0.104 nan 8.300 nan 0.000 0.511 145 G N 0.882 109.776 108.800 0.156 0.000 2.273 145 G HA2 -0.122 3.850 3.960 0.020 0.000 0.280 145 G HA3 -0.122 3.850 3.960 0.020 0.000 0.280 145 G C 0.691 175.611 174.900 0.033 0.000 1.047 145 G CA 0.340 45.477 45.100 0.061 0.000 0.869 145 G HN 0.770 nan 8.290 nan 0.000 0.502 146 G N -1.516 107.332 108.800 0.080 0.000 2.673 146 G HA2 0.528 4.500 3.960 0.020 0.000 0.185 146 G HA3 0.528 4.500 3.960 0.020 0.000 0.185 146 G C -0.184 174.562 174.900 -0.257 0.000 1.731 146 G CA 0.004 45.093 45.100 -0.019 0.000 0.788 146 G HN 0.389 nan 8.290 nan 0.000 0.793 147 W N -0.489 120.987 121.300 0.293 0.000 2.950 147 W HA 0.683 5.353 4.660 0.016 0.000 0.340 147 W C -1.759 175.001 176.519 0.402 0.000 1.139 147 W CA -0.806 56.718 57.345 0.298 0.000 1.188 147 W CB 2.277 31.898 29.460 0.268 0.000 1.426 147 W HN 0.198 nan 8.180 nan 0.000 0.531 148 F N 2.622 122.766 119.950 0.323 0.000 2.518 148 F HA 0.456 4.994 4.527 0.019 0.000 0.323 148 F C -0.766 175.141 175.800 0.178 0.000 1.129 148 F CA -1.169 56.907 58.000 0.127 0.000 0.920 148 F CB 0.819 39.792 39.000 -0.044 0.000 1.160 148 F HN 0.201 nan 8.300 nan 0.000 0.440 149 C N 10.151 129.187 119.300 -0.440 0.000 2.246 149 C HA 0.469 4.941 4.460 0.020 0.000 0.329 149 C C -1.199 173.297 174.990 -0.825 0.000 1.221 149 C CA -1.770 57.035 59.018 -0.355 0.000 1.697 149 C CB 0.165 27.897 27.740 -0.014 0.000 2.312 149 C HN 0.752 nan 8.230 nan 0.000 0.509 150 P HA 0.030 nan 4.420 nan 0.000 0.236 150 P C 1.484 178.630 177.300 -0.258 0.000 1.177 150 P CA 0.888 63.740 63.100 -0.412 0.000 0.773 150 P CB -0.106 31.575 31.700 -0.032 0.000 0.878 151 c N -0.553 117.889 118.600 -0.264 0.000 2.413 151 c HA -0.098 4.485 4.570 0.020 0.000 0.276 151 c C 1.797 175.459 174.090 -0.714 0.000 1.236 151 c CA 1.310 57.383 56.329 -0.427 0.000 1.735 151 c CB -2.044 40.255 42.510 -0.351 0.000 2.031 151 c HN 0.418 nan 8.230 nan 0.000 0.474 152 H N -1.964 117.091 119.070 -0.026 0.000 3.007 152 H HA 0.380 4.948 4.556 0.020 0.000 0.251 152 H C 1.038 176.325 175.328 -0.069 0.000 1.188 152 H CA 0.535 56.571 56.048 -0.019 0.000 1.017 152 H CB -0.166 29.603 29.762 0.011 0.000 1.805 152 H HN 0.363 nan 8.280 nan 0.000 0.659 153 G N 1.025 109.756 108.800 -0.115 0.000 2.303 153 G HA2 -0.267 3.705 3.960 0.020 0.000 0.260 153 G HA3 -0.267 3.705 3.960 0.020 0.000 0.260 153 G C -0.135 174.763 174.900 -0.002 0.000 1.106 153 G CA -0.099 44.951 45.100 -0.085 0.000 0.900 153 G HN 0.423 nan 8.290 nan 0.000 0.495 154 C N 0.457 119.653 119.300 -0.173 0.000 2.388 154 C HA 0.700 5.172 4.460 0.020 0.000 0.362 154 C C 0.421 175.362 174.990 -0.083 0.000 1.266 154 C CA -0.618 58.347 59.018 -0.088 0.000 2.028 154 C CB 0.318 27.965 27.740 -0.155 0.000 2.440 154 C HN 0.599 nan 8.230 nan 0.000 0.547 155 H N 1.175 120.207 119.070 -0.063 0.000 2.505 155 H HA 0.521 5.090 4.556 0.021 0.000 0.338 155 H C -1.040 174.227 175.328 -0.103 0.000 1.057 155 H CA -0.066 56.084 56.048 0.171 0.000 1.202 155 H CB 0.529 30.524 29.762 0.388 0.000 1.466 155 H HN 0.611 nan 8.280 nan 0.000 0.499 156 Y N 1.149 121.672 120.300 0.373 0.000 2.446 156 Y HA 0.223 4.787 4.550 0.023 0.000 0.338 156 Y C 0.492 176.629 175.900 0.396 0.000 1.055 156 Y CA -1.052 57.229 58.100 0.302 0.000 1.101 156 Y CB 1.127 39.775 38.460 0.313 0.000 1.221 156 Y HN 0.689 nan 8.280 nan 0.000 0.460 157 D N -0.827 119.836 120.400 0.439 0.000 2.478 157 D HA 0.052 4.704 4.640 0.020 0.000 0.274 157 D C 1.098 177.677 176.300 0.466 0.000 1.234 157 D CA -0.199 54.043 54.000 0.403 0.000 1.069 157 D CB 0.240 41.200 40.800 0.266 0.000 1.113 157 D HN 0.416 nan 8.370 nan 0.000 0.571 158 S N -2.031 113.871 115.700 0.337 0.000 2.555 158 S HA 0.084 4.566 4.470 0.020 0.000 0.230 158 S C 1.402 176.219 174.600 0.361 0.000 0.978 158 S CA 0.314 58.708 58.200 0.323 0.000 0.934 158 S CB -0.565 62.737 63.200 0.170 0.000 0.766 158 S HN 0.662 nan 8.310 nan 0.000 0.533 159 A N 0.224 123.225 122.820 0.301 0.000 2.465 159 A HA 0.675 5.007 4.320 0.020 0.000 0.255 159 A C 1.461 179.152 177.584 0.179 0.000 1.274 159 A CA 0.093 52.261 52.037 0.218 0.000 0.920 159 A CB -0.745 18.344 19.000 0.148 0.000 1.033 159 A HN 1.401 nan 8.150 nan 0.000 0.516 160 G N 0.028 108.982 108.800 0.258 0.000 2.153 160 G HA2 -0.268 3.704 3.960 0.020 0.000 0.252 160 G HA3 -0.268 3.704 3.960 0.020 0.000 0.252 160 G C 0.193 175.222 174.900 0.215 0.000 0.994 160 G CA 0.337 45.488 45.100 0.086 0.000 0.698 160 G HN 0.638 nan 8.290 nan 0.000 0.521 161 R N -0.618 120.039 120.500 0.261 0.000 2.349 161 R HA 0.557 4.909 4.340 0.020 0.000 0.299 161 R C 0.396 176.818 176.300 0.203 0.000 1.027 161 R CA -0.942 55.282 56.100 0.207 0.000 0.958 161 R CB 1.203 31.569 30.300 0.109 0.000 1.047 161 R HN 0.242 nan 8.270 nan 0.000 0.468 162 I N 2.648 123.288 120.570 0.115 0.000 2.556 162 I HA -0.020 4.163 4.170 0.020 0.000 0.284 162 I C 0.596 176.561 176.117 -0.252 0.000 1.114 162 I CA 0.547 61.727 61.300 -0.200 0.000 1.418 162 I CB 0.474 38.361 38.000 -0.190 0.000 1.394 162 I HN 0.575 nan 8.210 nan 0.000 0.552 163 R N 5.667 125.920 120.500 -0.411 0.000 2.435 163 R HA 0.322 4.674 4.340 0.020 0.000 0.221 163 R C -0.093 175.914 176.300 -0.489 0.000 0.885 163 R CA -0.027 55.699 56.100 -0.624 0.000 1.018 163 R CB 0.051 29.480 30.300 -1.452 0.000 1.259 163 R HN 0.586 nan 8.270 nan 0.000 0.597 164 K N -0.303 119.921 120.400 -0.293 0.000 2.572 164 K HA 0.422 4.755 4.320 0.020 0.000 0.263 164 K C -0.965 175.629 176.600 -0.010 0.000 0.932 164 K CA 0.241 56.467 56.287 -0.101 0.000 0.838 164 K CB 1.955 34.433 32.500 -0.037 0.000 1.366 164 K HN 0.188 nan 8.250 nan 0.000 0.425 165 G N 2.831 111.629 108.800 -0.003 0.000 2.566 165 G HA2 -0.117 3.855 3.960 0.020 0.000 0.599 165 G HA3 -0.117 3.855 3.960 0.020 0.000 0.599 165 G C -2.167 172.667 174.900 -0.110 0.000 1.292 165 G CA -0.381 44.712 45.100 -0.012 0.000 0.922 165 G HN 0.438 nan 8.290 nan 0.000 0.514 166 P HA 0.286 nan 4.420 nan 0.000 0.229 166 P C 1.077 178.235 177.300 -0.236 0.000 1.160 166 P CA 1.433 64.341 63.100 -0.320 0.000 0.777 166 P CB -0.078 31.189 31.700 -0.721 0.000 0.814 167 A N 2.512 125.240 122.820 -0.154 0.000 2.520 167 A HA 0.222 4.555 4.320 0.020 0.000 0.245 167 A C -0.974 176.608 177.584 -0.004 0.000 1.072 167 A CA -0.766 51.280 52.037 0.014 0.000 0.761 167 A CB -0.210 18.827 19.000 0.061 0.000 1.004 167 A HN 0.111 nan 8.150 nan 0.000 0.499 168 P HA 0.068 nan 4.420 nan 0.000 0.235 168 P C 0.051 177.368 177.300 0.027 0.000 1.177 168 P CA 0.848 63.960 63.100 0.020 0.000 0.785 168 P CB 0.472 32.189 31.700 0.028 0.000 0.885 169 E N -0.177 120.062 120.200 0.065 0.000 2.343 169 E HA 0.284 4.646 4.350 0.020 0.000 0.270 169 E C -0.444 176.247 176.600 0.152 0.000 0.895 169 E CA -1.035 55.411 56.400 0.077 0.000 0.767 169 E CB 1.108 30.841 29.700 0.055 0.000 1.248 169 E HN -0.079 nan 8.360 nan 0.000 0.440 170 N N 1.147 119.923 118.700 0.127 0.000 2.416 170 N HA 0.051 4.804 4.740 0.020 0.000 0.246 170 N C -0.212 175.360 175.510 0.103 0.000 1.260 170 N CA 0.215 53.364 53.050 0.165 0.000 0.897 170 N CB 0.367 38.913 38.487 0.097 0.000 1.110 170 N HN 0.349 nan 8.380 nan 0.000 0.439 171 L N 2.953 124.181 121.223 0.008 0.000 2.513 171 L HA 0.102 4.455 4.340 0.020 0.000 0.272 171 L C -1.652 175.192 176.870 -0.044 0.000 1.187 171 L CA -1.216 53.538 54.840 -0.143 0.000 0.895 171 L CB -0.033 41.784 42.059 -0.402 0.000 1.147 171 L HN 0.295 nan 8.230 nan 0.000 0.483 172 P HA 0.212 nan 4.420 nan 0.000 0.274 172 P C -0.667 176.727 177.300 0.156 0.000 1.231 172 P CA -0.199 62.965 63.100 0.108 0.000 0.790 172 P CB 1.124 32.903 31.700 0.133 0.000 0.951 173 I N 4.007 124.639 120.570 0.102 0.000 2.336 173 I HA 0.292 4.474 4.170 0.020 0.000 0.292 173 I C -1.803 174.338 176.117 0.040 0.000 0.991 173 I CA -2.695 58.612 61.300 0.012 0.000 1.227 173 I CB 1.839 39.838 38.000 -0.002 0.000 1.366 173 I HN 0.194 nan 8.210 nan 0.000 0.466 174 P HA 0.154 nan 4.420 nan 0.000 0.276 174 P C -0.545 176.730 177.300 -0.042 0.000 1.261 174 P CA -0.518 62.555 63.100 -0.045 0.000 0.800 174 P CB 0.839 32.269 31.700 -0.450 0.000 1.066 175 L N 0.507 121.744 121.223 0.024 0.000 2.584 175 L HA 0.261 4.614 4.340 0.020 0.000 0.272 175 L C 0.742 177.536 176.870 -0.126 0.000 1.195 175 L CA 0.605 55.431 54.840 -0.022 0.000 0.920 175 L CB -0.723 41.348 42.059 0.019 0.000 1.173 175 L HN 0.518 nan 8.230 nan 0.000 0.489 176 A N 5.135 127.876 122.820 -0.131 0.000 2.555 176 A HA 0.717 5.049 4.320 0.020 0.000 0.297 176 A C -1.107 176.387 177.584 -0.151 0.000 1.060 176 A CA -0.839 51.075 52.037 -0.206 0.000 0.710 176 A CB 1.646 20.501 19.000 -0.241 0.000 1.282 176 A HN 0.681 nan 8.150 nan 0.000 0.399 177 K N 1.059 121.345 120.400 -0.190 0.000 2.568 177 K HA 0.681 5.013 4.320 0.020 0.000 0.273 177 K C -1.662 174.837 176.600 -0.168 0.000 0.951 177 K CA -0.775 55.450 56.287 -0.102 0.000 0.854 177 K CB 1.099 33.584 32.500 -0.024 0.000 1.424 177 K HN 0.302 nan 8.250 nan 0.000 0.427 178 F N 2.376 122.251 119.950 -0.126 0.000 2.495 178 F HA 0.192 4.732 4.527 0.023 0.000 0.365 178 F C 1.470 177.226 175.800 -0.074 0.000 1.090 178 F CA -0.264 57.653 58.000 -0.138 0.000 1.235 178 F CB 0.814 39.712 39.000 -0.169 0.000 1.119 178 F HN 0.560 nan 8.300 nan 0.000 0.562 179 I N -1.043 119.589 120.570 0.103 0.000 4.018 179 I HA 0.340 4.522 4.170 0.020 0.000 0.337 179 I C -0.756 175.404 176.117 0.070 0.000 1.327 179 I CA -0.169 61.178 61.300 0.080 0.000 1.100 179 I CB -0.133 37.915 38.000 0.079 0.000 1.025 179 I HN 0.535 nan 8.210 nan 0.000 0.396 180 D N -0.738 119.726 120.400 0.105 0.000 3.213 180 D HA 0.046 4.698 4.640 0.020 0.000 0.357 180 D C 0.110 176.465 176.300 0.091 0.000 1.446 180 D CA -0.587 53.452 54.000 0.066 0.000 0.893 180 D CB 0.241 41.060 40.800 0.032 0.000 1.466 180 D HN -0.037 nan 8.370 nan 0.000 0.541 181 E N -1.046 119.173 120.200 0.033 0.000 2.268 181 E HA -0.015 4.347 4.350 0.020 0.000 0.195 181 E C 0.849 177.487 176.600 0.063 0.000 0.995 181 E CA 1.747 58.143 56.400 -0.007 0.000 0.836 181 E CB -0.062 29.631 29.700 -0.011 0.000 0.763 181 E HN 0.587 nan 8.360 nan 0.000 0.491 182 T N -3.228 111.386 114.554 0.100 0.000 3.043 182 T HA 0.132 4.494 4.350 0.020 0.000 0.272 182 T C 0.456 175.174 174.700 0.030 0.000 0.990 182 T CA -0.368 61.780 62.100 0.081 0.000 0.897 182 T CB 0.787 69.682 68.868 0.045 0.000 1.111 182 T HN -0.204 nan 8.240 nan 0.000 0.529 183 T N 2.374 116.944 114.554 0.026 0.000 2.879 183 T HA 0.627 4.989 4.350 0.020 0.000 0.290 183 T C -0.723 173.800 174.700 -0.295 0.000 0.993 183 T CA -0.535 61.506 62.100 -0.098 0.000 0.975 183 T CB 1.611 70.475 68.868 -0.007 0.000 0.981 183 T HN 0.242 nan 8.240 nan 0.000 0.439 184 I N 2.954 123.227 120.570 -0.494 0.000 2.321 184 I HA 0.327 4.509 4.170 0.020 0.000 0.291 184 I C 0.460 176.338 176.117 -0.399 0.000 0.998 184 I CA -0.724 60.187 61.300 -0.648 0.000 1.227 184 I CB 1.571 39.069 38.000 -0.837 0.000 1.368 184 I HN 0.493 nan 8.210 nan 0.000 0.466 185 Q N 7.137 126.737 119.800 -0.334 0.000 2.279 185 Q HA 0.460 4.812 4.340 0.020 0.000 0.256 185 Q C -1.490 174.193 176.000 -0.529 0.000 0.937 185 Q CA -0.471 55.052 55.803 -0.466 0.000 0.933 185 Q CB 1.031 29.610 28.738 -0.265 0.000 1.189 185 Q HN 0.607 nan 8.270 nan 0.000 0.417 186 L N 4.265 125.057 121.223 -0.719 0.000 2.307 186 L HA 0.734 5.086 4.340 0.020 0.000 0.284 186 L C 0.468 176.903 176.870 -0.726 0.000 1.023 186 L CA -0.157 54.218 54.840 -0.774 0.000 0.810 186 L CB 1.493 42.871 42.059 -1.135 0.000 1.231 186 L HN 1.012 nan 8.230 nan 0.000 0.423 187 G N 0.000 108.603 108.800 -0.328 0.000 5.446 187 G HA2 0.000 3.972 3.960 0.020 0.000 0.244 187 G HA3 0.000 3.972 3.960 0.020 0.000 0.244 187 G CA 0.000 45.100 45.100 0.001 0.000 0.502 187 G HN 0.000 nan 8.290 nan 0.000 0.925