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 3c7k_1_B DATA FIRST_RESID 58 DATA SEQUENCE VLGWRXSFDL LLNSKNGVAA FHAFLKTEFS EENLEFWLAC EEFKKIRSAT DATA SEQUENCE KLASRAHHIF DEYIRSEAPK EVNIDHETRE LTKTNLQAAT TSCFDVAQGK DATA SEQUENCE TRTLMEKDSY PRFLKSPAYR 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 58 V HA 0.000 nan 4.120 nan 0.000 0.244 58 V C 0.000 175.628 176.094 -0.777 0.000 1.182 58 V CA 0.000 62.066 62.300 -0.391 0.000 1.235 58 V CB 0.000 31.699 31.823 -0.207 0.000 1.184 59 L N 1.245 122.205 121.223 -0.438 0.000 2.685 59 L HA 0.615 4.955 4.340 -0.000 0.000 0.235 59 L C 2.057 178.889 176.870 -0.063 0.000 1.070 59 L CA 2.112 56.762 54.840 -0.318 0.000 0.888 59 L CB 0.056 42.006 42.059 -0.182 0.000 1.203 59 L HN 0.317 nan 8.230 nan 0.000 0.499 60 G N -0.058 108.747 108.800 0.008 0.000 2.581 60 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.223 60 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.223 60 G C 0.989 176.073 174.900 0.306 0.000 1.094 60 G CA 1.128 46.316 45.100 0.147 0.000 0.736 60 G HN 0.425 nan 8.290 nan 0.000 0.588 61 W N 1.810 123.187 121.300 0.127 0.000 2.284 61 W HA -0.182 4.478 4.660 -0.000 0.000 0.337 61 W C 2.142 178.748 176.519 0.144 0.000 1.322 61 W CA 1.114 58.535 57.345 0.126 0.000 1.245 61 W CB -1.419 28.158 29.460 0.196 0.000 1.141 61 W HN 0.402 nan 8.180 nan 0.000 0.465 65 F N 3.219 123.092 119.950 -0.129 0.000 2.206 65 F HA -0.016 4.511 4.527 -0.000 0.000 0.298 65 F C 2.149 177.627 175.800 -0.537 0.000 1.090 65 F CA 2.173 59.850 58.000 -0.539 0.000 1.323 65 F CB -0.162 38.438 39.000 -0.667 0.000 1.028 65 F HN 0.811 nan 8.300 nan 0.000 0.492 66 D N 0.359 120.447 120.400 -0.520 0.000 2.350 66 D HA -0.189 4.451 4.640 -0.000 0.000 0.216 66 D C 2.104 178.134 176.300 -0.451 0.000 0.968 66 D CA 0.811 54.452 54.000 -0.598 0.000 0.894 66 D CB -0.715 39.905 40.800 -0.300 0.000 0.909 66 D HN 0.429 nan 8.370 nan 0.000 0.520 67 L N -0.216 120.820 121.223 -0.310 0.000 2.072 67 L HA -0.119 4.221 4.340 -0.000 0.000 0.205 67 L C 2.531 179.148 176.870 -0.421 0.000 1.079 67 L CA 0.452 55.186 54.840 -0.176 0.000 0.752 67 L CB -0.354 41.741 42.059 0.061 0.000 0.906 67 L HN 0.081 nan 8.230 nan 0.000 0.436 68 L N -0.105 120.713 121.223 -0.674 0.000 2.042 68 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 68 L C 2.224 178.559 176.870 -0.891 0.000 1.076 68 L CA 1.857 56.064 54.840 -1.055 0.000 0.749 68 L CB -0.512 40.980 42.059 -0.947 0.000 0.893 68 L HN 0.135 nan 8.230 nan 0.000 0.432 69 L N -0.300 120.391 121.223 -0.887 0.000 2.093 69 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 69 L C 1.305 177.963 176.870 -0.354 0.000 1.085 69 L CA 0.897 55.299 54.840 -0.730 0.000 0.755 69 L CB -0.590 40.854 42.059 -1.024 0.000 0.904 69 L HN 0.387 nan 8.230 nan 0.000 0.435 70 N N -0.500 118.031 118.700 -0.281 0.000 2.322 70 N HA -0.011 4.728 4.740 -0.000 0.000 0.216 70 N C 0.186 175.647 175.510 -0.081 0.000 1.144 70 N CA 0.180 53.162 53.050 -0.113 0.000 0.830 70 N CB 0.602 39.048 38.487 -0.069 0.000 1.034 70 N HN -0.008 nan 8.380 nan 0.000 0.484 71 S N 0.479 116.087 115.700 -0.153 0.000 2.532 71 S HA 0.233 4.703 4.470 -0.000 0.000 0.318 71 S C 1.037 175.612 174.600 -0.041 0.000 1.083 71 S CA -0.679 57.490 58.200 -0.052 0.000 1.131 71 S CB 0.628 63.782 63.200 -0.078 0.000 0.973 71 S HN 0.035 nan 8.310 nan 0.000 0.468 72 K N 3.475 123.889 120.400 0.023 0.000 2.293 72 K HA -0.184 4.136 4.320 -0.000 0.000 0.204 72 K C 1.237 177.869 176.600 0.052 0.000 1.045 72 K CA 1.988 58.293 56.287 0.030 0.000 0.933 72 K CB -0.167 32.359 32.500 0.042 0.000 0.736 72 K HN 0.678 nan 8.250 nan 0.000 0.463 73 N N -0.413 118.354 118.700 0.111 0.000 2.368 73 N HA -0.030 4.710 4.740 -0.000 0.000 0.178 73 N C 2.054 177.656 175.510 0.153 0.000 1.021 73 N CA 0.437 53.606 53.050 0.198 0.000 0.875 73 N CB -0.040 38.651 38.487 0.341 0.000 1.020 73 N HN 0.150 nan 8.380 nan 0.000 0.433 74 G N 1.756 110.492 108.800 -0.106 0.000 2.480 74 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 74 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 74 G C 1.606 176.260 174.900 -0.409 0.000 1.200 74 G CA 1.011 45.578 45.100 -0.889 0.000 0.782 74 G HN 0.078 nan 8.290 nan 0.000 0.554 75 V N 2.005 121.749 119.914 -0.283 0.000 2.231 75 V HA -0.254 3.866 4.120 -0.000 0.000 0.250 75 V C 3.391 179.509 176.094 0.041 0.000 1.058 75 V CA 2.450 64.685 62.300 -0.108 0.000 1.022 75 V CB -1.331 30.459 31.823 -0.055 0.000 0.640 75 V HN 0.514 nan 8.190 nan 0.000 0.445 76 A N -0.235 122.605 122.820 0.034 0.000 1.997 76 A HA -0.199 4.120 4.320 -0.000 0.000 0.221 76 A C 2.349 180.003 177.584 0.118 0.000 1.172 76 A CA 2.604 54.671 52.037 0.051 0.000 0.645 76 A CB -0.775 18.248 19.000 0.038 0.000 0.813 76 A HN 0.674 nan 8.150 nan 0.000 0.454 77 A N -0.994 121.915 122.820 0.149 0.000 1.826 77 A HA 0.096 4.415 4.320 -0.000 0.000 0.214 77 A C 1.965 179.672 177.584 0.205 0.000 1.212 77 A CA 1.440 53.625 52.037 0.246 0.000 0.605 77 A CB -0.970 18.263 19.000 0.388 0.000 0.861 77 A HN 0.723 nan 8.150 nan 0.000 0.447 78 F N 0.881 120.734 119.950 -0.162 0.000 2.063 78 F HA -0.343 4.184 4.527 -0.000 0.000 0.297 78 F C 2.335 178.042 175.800 -0.155 0.000 1.099 78 F CA 2.545 60.218 58.000 -0.545 0.000 1.220 78 F CB -0.784 37.874 39.000 -0.571 0.000 0.972 78 F HN 0.560 nan 8.300 nan 0.000 0.487 79 H N 0.376 119.360 119.070 -0.143 0.000 2.321 79 H HA -0.221 4.335 4.556 -0.000 0.000 0.295 79 H C 2.173 177.434 175.328 -0.111 0.000 1.102 79 H CA 1.983 57.935 56.048 -0.159 0.000 1.266 79 H CB -0.737 29.013 29.762 -0.021 0.000 1.363 79 H HN 0.382 nan 8.280 nan 0.000 0.492 80 A N 0.508 123.468 122.820 0.233 0.000 1.940 80 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 80 A C 2.453 180.108 177.584 0.119 0.000 1.176 80 A CA 1.458 53.616 52.037 0.202 0.000 0.631 80 A CB -1.177 17.946 19.000 0.205 0.000 0.814 80 A HN 0.492 nan 8.150 nan 0.000 0.446 81 F N 0.652 120.566 119.950 -0.060 0.000 2.014 81 F HA -0.156 4.370 4.527 -0.000 0.000 0.295 81 F C 1.996 177.689 175.800 -0.179 0.000 1.145 81 F CA 1.896 59.860 58.000 -0.059 0.000 1.178 81 F CB -0.676 38.286 39.000 -0.063 0.000 0.972 81 F HN 0.142 nan 8.300 nan 0.000 0.476 82 L N 0.378 121.367 121.223 -0.391 0.000 2.051 82 L HA -0.337 4.003 4.340 -0.000 0.000 0.214 82 L C 2.559 179.239 176.870 -0.317 0.000 1.076 82 L CA 2.087 56.645 54.840 -0.472 0.000 0.758 82 L CB -0.896 40.816 42.059 -0.578 0.000 0.890 82 L HN 0.221 nan 8.230 nan 0.000 0.433 83 K N -0.359 119.898 120.400 -0.238 0.000 2.160 83 K HA -0.212 4.108 4.320 -0.000 0.000 0.206 83 K C 2.086 178.702 176.600 0.026 0.000 1.047 83 K CA 1.979 58.226 56.287 -0.067 0.000 0.930 83 K CB -0.029 32.486 32.500 0.025 0.000 0.720 83 K HN 0.562 nan 8.250 nan 0.000 0.450 84 T N -2.402 112.058 114.554 -0.157 0.000 2.852 84 T HA -0.072 4.278 4.350 -0.000 0.000 0.256 84 T C 1.744 176.097 174.700 -0.578 0.000 1.038 84 T CA 0.849 62.775 62.100 -0.290 0.000 1.141 84 T CB -0.215 68.485 68.868 -0.281 0.000 0.869 84 T HN 0.292 nan 8.240 nan 0.000 0.439 85 E N 0.595 120.468 120.200 -0.545 0.000 2.401 85 E HA -0.019 4.331 4.350 -0.000 0.000 0.199 85 E C -0.487 175.979 176.600 -0.223 0.000 1.023 85 E CA 0.011 56.107 56.400 -0.506 0.000 0.859 85 E CB -0.514 28.826 29.700 -0.600 0.000 0.780 85 E HN 0.704 nan 8.360 nan 0.000 0.523 86 F N -0.060 119.769 119.950 -0.202 0.000 2.950 86 F HA -0.241 4.286 4.527 -0.000 0.000 0.334 86 F C -0.013 175.712 175.800 -0.126 0.000 0.979 86 F CA 0.212 58.128 58.000 -0.140 0.000 1.140 86 F CB -1.877 37.063 39.000 -0.100 0.000 1.281 86 F HN 0.200 nan 8.300 nan 0.000 0.734 87 S N -1.642 114.070 115.700 0.020 0.000 2.968 87 S HA 0.053 4.523 4.470 -0.000 0.000 0.243 87 S C 0.759 175.303 174.600 -0.093 0.000 0.799 87 S CA -0.077 58.108 58.200 -0.025 0.000 1.101 87 S CB 0.211 63.402 63.200 -0.014 0.000 1.313 87 S HN 0.489 nan 8.310 nan 0.000 0.521 88 E N 2.338 122.448 120.200 -0.151 0.000 2.418 88 E HA -0.168 4.182 4.350 -0.000 0.000 0.197 88 E C 1.484 178.015 176.600 -0.116 0.000 1.026 88 E CA 0.996 57.228 56.400 -0.280 0.000 0.862 88 E CB -0.271 29.114 29.700 -0.525 0.000 0.799 88 E HN 0.859 nan 8.360 nan 0.000 0.518 89 E N 1.886 122.081 120.200 -0.009 0.000 2.150 89 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 89 E C 1.164 177.822 176.600 0.096 0.000 0.985 89 E CA 0.843 57.306 56.400 0.105 0.000 0.814 89 E CB -0.452 29.328 29.700 0.134 0.000 0.752 89 E HN 0.150 nan 8.360 nan 0.000 0.466 90 N N 1.092 119.840 118.700 0.079 0.000 2.104 90 N HA -0.149 4.591 4.740 -0.000 0.000 0.190 90 N C 1.946 177.570 175.510 0.191 0.000 1.024 90 N CA 1.200 54.340 53.050 0.148 0.000 0.853 90 N CB -0.433 38.131 38.487 0.129 0.000 1.008 90 N HN 0.227 nan 8.380 nan 0.000 0.424 91 L N 1.570 122.875 121.223 0.136 0.000 2.131 91 L HA 0.024 4.363 4.340 -0.000 0.000 0.206 91 L C 1.883 178.859 176.870 0.176 0.000 1.087 91 L CA 1.414 56.369 54.840 0.192 0.000 0.767 91 L CB -0.360 41.801 42.059 0.170 0.000 0.917 91 L HN 0.092 nan 8.230 nan 0.000 0.441 92 E N -0.911 119.351 120.200 0.103 0.000 2.051 92 E HA -0.268 4.082 4.350 -0.000 0.000 0.192 92 E C 2.045 178.518 176.600 -0.212 0.000 0.991 92 E CA 1.531 57.976 56.400 0.076 0.000 0.799 92 E CB -0.411 29.413 29.700 0.207 0.000 0.748 92 E HN 0.502 nan 8.360 nan 0.000 0.449 93 F N 0.364 119.885 119.950 -0.714 0.000 2.161 93 F HA -0.204 4.323 4.527 -0.000 0.000 0.300 93 F C 1.933 177.459 175.800 -0.456 0.000 1.089 93 F CA 1.393 58.706 58.000 -1.144 0.000 1.282 93 F CB -0.446 38.000 39.000 -0.923 0.000 1.010 93 F HN 0.082 nan 8.300 nan 0.000 0.485 94 W N 0.880 121.856 121.300 -0.540 0.000 2.381 94 W HA -0.089 4.571 4.660 -0.000 0.000 0.301 94 W C 1.907 178.220 176.519 -0.344 0.000 1.205 94 W CA 1.964 59.017 57.345 -0.487 0.000 1.285 94 W CB -0.286 29.042 29.460 -0.220 0.000 1.133 94 W HN 0.014 nan 8.180 nan 0.000 0.521 95 L N 0.168 121.336 121.223 -0.092 0.000 2.217 95 L HA -0.077 4.262 4.340 -0.000 0.000 0.211 95 L C 2.623 179.335 176.870 -0.263 0.000 1.107 95 L CA 0.932 55.688 54.840 -0.140 0.000 0.783 95 L CB -1.272 40.833 42.059 0.076 0.000 0.919 95 L HN 0.041 nan 8.230 nan 0.000 0.442 96 A N -0.235 122.418 122.820 -0.279 0.000 1.845 96 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 96 A C 2.371 179.787 177.584 -0.279 0.000 1.195 96 A CA 1.823 53.734 52.037 -0.210 0.000 0.616 96 A CB -1.230 17.658 19.000 -0.186 0.000 0.832 96 A HN 0.508 nan 8.150 nan 0.000 0.443 97 C N -0.204 118.774 119.300 -0.536 0.000 2.409 97 C HA -0.074 4.386 4.460 -0.000 0.000 0.284 97 C C 2.601 177.417 174.990 -0.290 0.000 1.354 97 C CA 1.032 59.795 59.018 -0.424 0.000 1.787 97 C CB -1.254 26.084 27.740 -0.671 0.000 1.900 97 C HN 0.556 nan 8.230 nan 0.000 0.520 98 E N 0.819 120.725 120.200 -0.489 0.000 2.072 98 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 98 E C 2.219 178.691 176.600 -0.213 0.000 0.982 98 E CA 1.019 57.151 56.400 -0.447 0.000 0.803 98 E CB -0.286 29.031 29.700 -0.639 0.000 0.755 98 E HN 0.633 nan 8.360 nan 0.000 0.453 99 E N 0.365 120.479 120.200 -0.143 0.000 2.046 99 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 99 E C 1.954 178.538 176.600 -0.027 0.000 0.982 99 E CA 0.279 56.637 56.400 -0.069 0.000 0.800 99 E CB -0.635 29.045 29.700 -0.033 0.000 0.756 99 E HN 0.193 nan 8.360 nan 0.000 0.449 100 F N 2.609 122.500 119.950 -0.098 0.000 2.085 100 F HA -0.315 4.212 4.527 -0.000 0.000 0.299 100 F C 1.979 177.768 175.800 -0.018 0.000 1.096 100 F CA 1.963 59.947 58.000 -0.027 0.000 1.227 100 F CB -0.116 38.888 39.000 0.006 0.000 0.983 100 F HN -0.070 nan 8.300 nan 0.000 0.482 101 K N 0.021 120.340 120.400 -0.134 0.000 2.152 101 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 101 K C 1.793 178.252 176.600 -0.235 0.000 1.048 101 K CA 1.752 57.914 56.287 -0.208 0.000 0.933 101 K CB -0.245 32.199 32.500 -0.095 0.000 0.721 101 K HN 0.327 nan 8.250 nan 0.000 0.447 102 K N 0.496 120.784 120.400 -0.187 0.000 2.525 102 K HA 0.020 4.340 4.320 -0.000 0.000 0.192 102 K C 0.057 176.564 176.600 -0.156 0.000 1.029 102 K CA 0.219 56.420 56.287 -0.144 0.000 1.029 102 K CB 0.171 32.611 32.500 -0.100 0.000 0.814 102 K HN 0.046 nan 8.250 nan 0.000 0.503 103 I N 1.421 121.851 120.570 -0.234 0.000 2.441 103 I HA 0.074 4.244 4.170 -0.000 0.000 0.287 103 I C 1.185 177.195 176.117 -0.179 0.000 1.049 103 I CA 0.161 61.343 61.300 -0.196 0.000 1.381 103 I CB 1.010 38.873 38.000 -0.228 0.000 1.409 103 I HN 0.010 nan 8.210 nan 0.000 0.523 104 R N 2.362 122.797 120.500 -0.110 0.000 2.167 104 R HA 0.075 4.415 4.340 -0.000 0.000 0.201 104 R C 0.749 177.012 176.300 -0.062 0.000 1.024 104 R CA 0.163 56.213 56.100 -0.085 0.000 1.053 104 R CB -0.261 30.003 30.300 -0.060 0.000 0.987 104 R HN 0.624 nan 8.270 nan 0.000 0.493 105 S N 1.385 117.056 115.700 -0.048 0.000 2.509 105 S HA 0.178 4.647 4.470 -0.000 0.000 0.287 105 S C 1.434 176.026 174.600 -0.014 0.000 1.248 105 S CA 0.189 58.373 58.200 -0.025 0.000 1.089 105 S CB 0.849 64.040 63.200 -0.016 0.000 0.900 105 S HN 0.348 nan 8.310 nan 0.000 0.496 106 A N 5.342 128.160 122.820 -0.004 0.000 1.903 106 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 106 A C 2.289 179.894 177.584 0.036 0.000 1.191 106 A CA 2.540 54.585 52.037 0.014 0.000 0.638 106 A CB -1.562 17.445 19.000 0.011 0.000 0.823 106 A HN 0.846 nan 8.150 nan 0.000 0.451 107 T N -0.338 114.232 114.554 0.027 0.000 2.812 107 T HA -0.077 4.273 4.350 -0.000 0.000 0.264 107 T C 1.883 176.615 174.700 0.054 0.000 1.042 107 T CA 1.478 63.599 62.100 0.035 0.000 1.140 107 T CB -0.178 68.701 68.868 0.018 0.000 0.870 107 T HN 0.528 nan 8.240 nan 0.000 0.445 108 K N 0.429 120.854 120.400 0.042 0.000 2.209 108 K HA -0.010 4.309 4.320 -0.000 0.000 0.204 108 K C 2.058 178.724 176.600 0.111 0.000 1.048 108 K CA 0.681 57.001 56.287 0.056 0.000 0.940 108 K CB -0.239 32.275 32.500 0.023 0.000 0.729 108 K HN 0.133 nan 8.250 nan 0.000 0.451 109 L N 0.792 122.082 121.223 0.111 0.000 2.023 109 L HA -0.066 4.274 4.340 -0.000 0.000 0.205 109 L C 2.251 179.342 176.870 0.368 0.000 1.073 109 L CA 1.635 56.603 54.840 0.213 0.000 0.745 109 L CB -0.767 41.345 42.059 0.088 0.000 0.900 109 L HN 0.087 nan 8.230 nan 0.000 0.435 110 A N -1.545 121.422 122.820 0.246 0.000 1.908 110 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 110 A C 2.402 180.175 177.584 0.315 0.000 1.181 110 A CA 2.170 54.369 52.037 0.271 0.000 0.627 110 A CB -0.943 18.145 19.000 0.146 0.000 0.818 110 A HN 0.506 nan 8.150 nan 0.000 0.445 111 S N -0.911 114.913 115.700 0.206 0.000 2.351 111 S HA -0.195 4.275 4.470 -0.000 0.000 0.220 111 S C 2.124 176.894 174.600 0.284 0.000 1.035 111 S CA 1.615 59.924 58.200 0.181 0.000 1.031 111 S CB -0.340 62.928 63.200 0.114 0.000 0.928 111 S HN 0.668 nan 8.310 nan 0.000 0.433 112 R N 1.042 121.729 120.500 0.313 0.000 2.092 112 R HA 0.008 4.348 4.340 -0.000 0.000 0.231 112 R C 2.420 178.968 176.300 0.414 0.000 1.119 112 R CA 1.071 57.387 56.100 0.359 0.000 0.970 112 R CB -0.505 30.024 30.300 0.382 0.000 0.864 112 R HN 0.369 nan 8.270 nan 0.000 0.440 113 A N 0.235 123.341 122.820 0.476 0.000 1.927 113 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 113 A C 1.780 179.614 177.584 0.417 0.000 1.185 113 A CA 2.065 54.346 52.037 0.408 0.000 0.639 113 A CB -0.872 18.286 19.000 0.263 0.000 0.820 113 A HN 0.507 nan 8.150 nan 0.000 0.451 114 H N -2.207 117.024 119.070 0.268 0.000 2.389 114 H HA -0.093 4.463 4.556 -0.000 0.000 0.299 114 H C 2.079 177.551 175.328 0.239 0.000 1.081 114 H CA 1.587 57.758 56.048 0.206 0.000 1.345 114 H CB -0.193 29.636 29.762 0.112 0.000 1.393 114 H HN 0.722 nan 8.280 nan 0.000 0.520 115 H N 0.503 119.732 119.070 0.266 0.000 2.357 115 H HA -0.076 4.480 4.556 -0.000 0.000 0.301 115 H C 2.153 177.543 175.328 0.104 0.000 1.082 115 H CA 1.512 57.655 56.048 0.157 0.000 1.342 115 H CB -0.165 29.669 29.762 0.120 0.000 1.389 115 H HN 0.321 nan 8.280 nan 0.000 0.511 116 I N 0.018 120.720 120.570 0.219 0.000 2.179 116 I HA -0.293 3.876 4.170 -0.000 0.000 0.242 116 I C 2.502 178.644 176.117 0.042 0.000 1.088 116 I CA 1.284 62.631 61.300 0.079 0.000 1.357 116 I CB -0.545 37.216 38.000 -0.398 0.000 1.051 116 I HN 0.131 nan 8.210 nan 0.000 0.409 117 F N 1.998 121.996 119.950 0.080 0.000 2.065 117 F HA -0.340 4.186 4.527 -0.000 0.000 0.298 117 F C 2.215 177.976 175.800 -0.065 0.000 1.112 117 F CA 2.056 60.110 58.000 0.089 0.000 1.212 117 F CB -0.247 38.794 39.000 0.068 0.000 0.975 117 F HN 0.130 nan 8.300 nan 0.000 0.476 118 D N -0.426 120.048 120.400 0.122 0.000 2.310 118 D HA -0.143 4.496 4.640 -0.000 0.000 0.212 118 D C 1.989 178.128 176.300 -0.267 0.000 0.965 118 D CA 1.124 55.101 54.000 -0.038 0.000 0.879 118 D CB -0.128 40.649 40.800 -0.038 0.000 0.921 118 D HN 0.436 nan 8.370 nan 0.000 0.510 119 E N -0.840 119.086 120.200 -0.457 0.000 2.099 119 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 119 E C 1.340 177.483 176.600 -0.761 0.000 0.962 119 E CA 0.826 56.799 56.400 -0.713 0.000 0.826 119 E CB 0.025 29.097 29.700 -1.047 0.000 0.788 119 E HN 0.330 nan 8.360 nan 0.000 0.461 120 Y N -1.315 118.833 120.300 -0.253 0.000 2.506 120 Y HA 0.211 4.761 4.550 -0.000 0.000 0.287 120 Y C 1.751 177.352 175.900 -0.499 0.000 1.147 120 Y CA -0.135 57.748 58.100 -0.362 0.000 1.241 120 Y CB 0.119 38.319 38.460 -0.433 0.000 1.279 120 Y HN -0.027 nan 8.280 nan 0.000 0.527 121 I N 0.030 120.317 120.570 -0.472 0.000 2.296 121 I HA -0.056 4.114 4.170 -0.000 0.000 0.242 121 I C 1.010 176.728 176.117 -0.664 0.000 1.087 121 I CA 0.332 61.225 61.300 -0.679 0.000 1.393 121 I CB -0.505 36.876 38.000 -1.032 0.000 1.093 121 I HN -0.090 nan 8.210 nan 0.000 0.421 122 R N 1.631 121.695 120.500 -0.727 0.000 2.466 122 R HA -0.145 4.195 4.340 -0.000 0.000 0.280 122 R C 0.352 176.557 176.300 -0.160 0.000 0.926 122 R CA 0.401 56.337 56.100 -0.273 0.000 1.127 122 R CB -0.170 30.098 30.300 -0.054 0.000 0.871 122 R HN 0.252 nan 8.270 nan 0.000 0.421 123 S N 3.488 119.153 115.700 -0.060 0.000 2.552 123 S HA -0.013 4.457 4.470 -0.000 0.000 0.289 123 S C -0.043 174.525 174.600 -0.053 0.000 1.304 123 S CA 0.349 58.520 58.200 -0.048 0.000 1.063 123 S CB 0.190 63.387 63.200 -0.005 0.000 0.848 123 S HN 0.688 nan 8.310 nan 0.000 0.499 124 E N -0.212 119.950 120.200 -0.063 0.000 3.065 124 E HA -0.238 4.112 4.350 -0.000 0.000 0.277 124 E C 0.330 176.882 176.600 -0.080 0.000 1.008 124 E CA 0.987 57.350 56.400 -0.062 0.000 0.864 124 E CB -2.026 27.648 29.700 -0.043 0.000 1.439 124 E HN 0.805 nan 8.360 nan 0.000 0.445 125 A N 0.172 122.927 122.820 -0.108 0.000 2.455 125 A HA 0.248 4.567 4.320 -0.000 0.000 0.244 125 A C -0.894 176.606 177.584 -0.140 0.000 1.099 125 A CA -0.066 51.887 52.037 -0.140 0.000 0.786 125 A CB 0.023 18.901 19.000 -0.203 0.000 1.051 125 A HN -0.047 nan 8.150 nan 0.000 0.508 126 P HA -0.089 nan 4.420 nan 0.000 0.212 126 P C 0.336 177.557 177.300 -0.132 0.000 1.180 126 P CA 1.537 64.551 63.100 -0.143 0.000 0.906 126 P CB 0.082 31.685 31.700 -0.161 0.000 0.782 127 K N 0.079 120.376 120.400 -0.172 0.000 2.811 127 K HA 0.099 4.419 4.320 -0.000 0.000 0.217 127 K C 0.080 176.687 176.600 0.011 0.000 1.115 127 K CA -0.201 56.059 56.287 -0.046 0.000 1.179 127 K CB -0.197 32.330 32.500 0.044 0.000 0.994 127 K HN 0.222 nan 8.250 nan 0.000 0.464 128 E N 2.309 122.458 120.200 -0.086 0.000 2.585 128 E HA -0.056 4.294 4.350 -0.000 0.000 0.252 128 E C 0.092 176.637 176.600 -0.091 0.000 0.981 128 E CA -0.291 56.041 56.400 -0.114 0.000 0.943 128 E CB 0.513 30.139 29.700 -0.123 0.000 0.923 128 E HN 0.122 nan 8.360 nan 0.000 0.486 129 V N 2.786 122.607 119.914 -0.156 0.000 3.170 129 V HA 0.256 4.376 4.120 -0.000 0.000 0.309 129 V C 0.287 176.309 176.094 -0.120 0.000 1.071 129 V CA -0.893 61.318 62.300 -0.149 0.000 1.063 129 V CB 1.581 33.224 31.823 -0.300 0.000 1.123 129 V HN 0.658 nan 8.190 nan 0.000 0.464 130 N N 2.342 121.004 118.700 -0.063 0.000 2.918 130 N HA 0.370 5.110 4.740 -0.000 0.000 0.247 130 N C -0.492 175.005 175.510 -0.023 0.000 1.117 130 N CA -0.352 52.676 53.050 -0.036 0.000 1.005 130 N CB -0.330 38.152 38.487 -0.008 0.000 1.297 130 N HN 0.838 nan 8.380 nan 0.000 0.513 131 I N -1.330 119.215 120.570 -0.041 0.000 3.076 131 I HA 0.629 4.798 4.170 -0.000 0.000 0.313 131 I C 0.104 176.222 176.117 0.001 0.000 1.053 131 I CA -1.106 60.185 61.300 -0.015 0.000 1.048 131 I CB 1.250 39.229 38.000 -0.035 0.000 1.264 131 I HN 0.066 nan 8.210 nan 0.000 0.498 132 D N -0.019 120.393 120.400 0.019 0.000 2.478 132 D HA 0.109 4.749 4.640 -0.000 0.000 0.263 132 D C 0.823 177.160 176.300 0.062 0.000 1.153 132 D CA -0.177 53.850 54.000 0.045 0.000 1.038 132 D CB 0.404 41.234 40.800 0.050 0.000 1.120 132 D HN 0.805 nan 8.370 nan 0.000 0.564 133 H N -0.581 118.491 119.070 0.002 0.000 2.289 133 H HA -0.159 4.397 4.556 -0.000 0.000 0.296 133 H C 1.590 176.926 175.328 0.012 0.000 1.091 133 H CA 2.542 58.593 56.048 0.005 0.000 1.274 133 H CB 0.105 29.870 29.762 0.006 0.000 1.364 133 H HN 0.585 nan 8.280 nan 0.000 0.490 134 E N -0.929 119.152 120.200 -0.198 0.000 2.110 134 E HA -0.146 4.203 4.350 -0.000 0.000 0.193 134 E C 1.881 178.396 176.600 -0.142 0.000 0.988 134 E CA 1.539 57.795 56.400 -0.239 0.000 0.804 134 E CB 0.055 29.707 29.700 -0.080 0.000 0.745 134 E HN 0.593 nan 8.360 nan 0.000 0.458 135 T N 0.570 115.085 114.554 -0.065 0.000 2.737 135 T HA -0.159 4.191 4.350 -0.000 0.000 0.265 135 T C 1.874 176.559 174.700 -0.026 0.000 1.038 135 T CA 1.313 63.400 62.100 -0.022 0.000 1.144 135 T CB -0.203 68.671 68.868 0.011 0.000 0.866 135 T HN 0.194 nan 8.240 nan 0.000 0.434 136 R N 1.001 121.476 120.500 -0.042 0.000 2.070 136 R HA -0.127 4.213 4.340 -0.000 0.000 0.233 136 R C 2.258 178.562 176.300 0.007 0.000 1.137 136 R CA 1.467 57.554 56.100 -0.020 0.000 0.945 136 R CB -0.136 30.155 30.300 -0.014 0.000 0.845 136 R HN 0.246 nan 8.270 nan 0.000 0.430 137 E N 1.156 121.311 120.200 -0.075 0.000 2.085 137 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 137 E C 2.034 178.611 176.600 -0.039 0.000 0.994 137 E CA 0.917 57.279 56.400 -0.063 0.000 0.801 137 E CB -0.443 29.149 29.700 -0.181 0.000 0.743 137 E HN 0.406 nan 8.360 nan 0.000 0.453 138 L N 1.135 122.323 121.223 -0.058 0.000 2.012 138 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 138 L C 2.111 178.967 176.870 -0.023 0.000 1.073 138 L CA 1.863 56.680 54.840 -0.039 0.000 0.748 138 L CB -0.643 41.395 42.059 -0.035 0.000 0.891 138 L HN 0.172 nan 8.230 nan 0.000 0.431 139 T N -0.495 114.065 114.554 0.011 0.000 2.708 139 T HA -0.256 4.094 4.350 -0.000 0.000 0.266 139 T C 1.852 176.579 174.700 0.044 0.000 1.037 139 T CA 1.629 63.739 62.100 0.018 0.000 1.146 139 T CB -0.158 68.780 68.868 0.118 0.000 0.865 139 T HN 0.271 nan 8.240 nan 0.000 0.435 140 K N 0.388 120.876 120.400 0.146 0.000 2.044 140 K HA -0.146 4.174 4.320 -0.000 0.000 0.210 140 K C 2.458 178.998 176.600 -0.100 0.000 1.049 140 K CA 1.628 57.946 56.287 0.052 0.000 0.927 140 K CB -0.257 32.304 32.500 0.103 0.000 0.713 140 K HN 0.254 nan 8.250 nan 0.000 0.443 141 T N 1.210 115.727 114.554 -0.062 0.000 2.777 141 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 141 T C 1.456 176.098 174.700 -0.096 0.000 1.040 141 T CA 1.277 63.333 62.100 -0.073 0.000 1.141 141 T CB -0.271 68.568 68.868 -0.049 0.000 0.868 141 T HN 0.269 nan 8.240 nan 0.000 0.444 142 N N 1.376 120.010 118.700 -0.110 0.000 2.205 142 N HA -0.040 4.700 4.740 -0.000 0.000 0.186 142 N C 1.665 177.067 175.510 -0.180 0.000 1.015 142 N CA 0.551 53.520 53.050 -0.135 0.000 0.862 142 N CB -0.588 37.796 38.487 -0.173 0.000 0.986 142 N HN 0.218 nan 8.380 nan 0.000 0.429 143 L N 1.841 122.913 121.223 -0.252 0.000 2.261 143 L HA -0.132 4.208 4.340 -0.000 0.000 0.216 143 L C 1.701 178.457 176.870 -0.190 0.000 1.114 143 L CA 1.419 56.064 54.840 -0.325 0.000 0.777 143 L CB -0.473 41.259 42.059 -0.544 0.000 0.910 143 L HN 0.172 nan 8.230 nan 0.000 0.440 144 Q N -0.538 119.183 119.800 -0.132 0.000 2.541 144 Q HA 0.109 4.448 4.340 -0.000 0.000 0.215 144 Q C 0.429 176.421 176.000 -0.013 0.000 0.977 144 Q CA 0.696 56.465 55.803 -0.057 0.000 0.934 144 Q CB -0.040 28.665 28.738 -0.055 0.000 0.988 144 Q HN 0.575 nan 8.270 nan 0.000 0.521 145 A N 0.108 122.921 122.820 -0.013 0.000 3.306 145 A HA 0.502 4.822 4.320 -0.000 0.000 0.236 145 A C -0.368 177.237 177.584 0.035 0.000 1.182 145 A CA -0.399 51.648 52.037 0.017 0.000 1.024 145 A CB -0.052 18.951 19.000 0.005 0.000 1.384 145 A HN 0.150 nan 8.150 nan 0.000 0.751 146 A N 0.937 123.801 122.820 0.074 0.000 2.538 146 A HA 0.363 4.683 4.320 -0.000 0.000 0.280 146 A C 0.714 178.393 177.584 0.158 0.000 0.987 146 A CA 1.942 54.069 52.037 0.150 0.000 0.992 146 A CB -0.611 18.538 19.000 0.247 0.000 0.841 146 A HN 1.484 nan 8.150 nan 0.000 0.478 147 T N 1.153 115.807 114.554 0.166 0.000 2.924 147 T HA 0.507 4.857 4.350 -0.000 0.000 0.291 147 T C 1.587 176.425 174.700 0.231 0.000 1.045 147 T CA 0.203 62.376 62.100 0.122 0.000 1.015 147 T CB 1.163 70.068 68.868 0.061 0.000 1.103 147 T HN 0.977 nan 8.240 nan 0.000 0.496 148 T N 0.353 114.962 114.554 0.091 0.000 2.929 148 T HA -0.085 4.265 4.350 -0.000 0.000 0.271 148 T C 1.873 176.738 174.700 0.274 0.000 1.085 148 T CA 1.436 63.584 62.100 0.080 0.000 1.125 148 T CB -0.536 68.271 68.868 -0.102 0.000 0.874 148 T HN 0.622 nan 8.240 nan 0.000 0.494 149 S N 0.003 115.801 115.700 0.163 0.000 2.603 149 S HA 0.038 4.508 4.470 -0.000 0.000 0.220 149 S C 2.118 176.774 174.600 0.094 0.000 0.967 149 S CA 0.114 58.383 58.200 0.116 0.000 0.920 149 S CB -1.157 62.077 63.200 0.056 0.000 0.773 149 S HN 0.630 nan 8.310 nan 0.000 0.529 150 C N 1.876 121.234 119.300 0.096 0.000 2.336 150 C HA -0.179 4.281 4.460 -0.000 0.000 0.278 150 C C 1.878 176.716 174.990 -0.254 0.000 1.172 150 C CA 1.224 60.133 59.018 -0.183 0.000 1.779 150 C CB -1.650 25.823 27.740 -0.446 0.000 1.986 150 C HN 0.661 nan 8.230 nan 0.000 0.430 151 F N 1.407 121.350 119.950 -0.013 0.000 2.795 151 F HA 0.092 4.618 4.527 -0.000 0.000 0.303 151 F C 1.770 177.594 175.800 0.040 0.000 1.186 151 F CA 0.652 58.665 58.000 0.022 0.000 1.415 151 F CB -0.757 38.216 39.000 -0.045 0.000 1.106 151 F HN 0.323 nan 8.300 nan 0.000 0.558 152 D N 0.676 121.172 120.400 0.160 0.000 2.127 152 D HA -0.183 4.457 4.640 -0.000 0.000 0.190 152 D C 2.540 178.913 176.300 0.122 0.000 1.000 152 D CA 1.644 55.710 54.000 0.111 0.000 0.839 152 D CB -0.567 40.281 40.800 0.079 0.000 0.955 152 D HN 0.132 nan 8.370 nan 0.000 0.446 153 V N 1.473 121.454 119.914 0.112 0.000 2.287 153 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 153 V C 2.560 178.753 176.094 0.166 0.000 1.053 153 V CA 1.955 64.322 62.300 0.112 0.000 1.027 153 V CB -1.041 30.827 31.823 0.075 0.000 0.646 153 V HN 0.209 nan 8.190 nan 0.000 0.447 154 A N -0.521 122.437 122.820 0.229 0.000 1.892 154 A HA -0.361 3.959 4.320 -0.000 0.000 0.218 154 A C 2.313 180.173 177.584 0.461 0.000 1.188 154 A CA 2.459 54.696 52.037 0.334 0.000 0.631 154 A CB -0.698 18.586 19.000 0.474 0.000 0.822 154 A HN 0.619 nan 8.150 nan 0.000 0.447 155 Q N -0.611 119.403 119.800 0.357 0.000 2.096 155 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 155 Q C 2.069 178.226 176.000 0.262 0.000 0.982 155 Q CA 1.794 57.687 55.803 0.151 0.000 0.850 155 Q CB -0.615 28.037 28.738 -0.144 0.000 0.901 155 Q HN 0.596 nan 8.270 nan 0.000 0.422 156 G N 1.650 110.571 108.800 0.202 0.000 2.679 156 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.217 156 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.217 156 G C 1.350 176.354 174.900 0.174 0.000 1.267 156 G CA 1.157 46.363 45.100 0.176 0.000 0.799 156 G HN 0.263 nan 8.290 nan 0.000 0.606 157 K N 0.269 120.762 120.400 0.156 0.000 2.127 157 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 157 K C 2.620 179.310 176.600 0.148 0.000 1.047 157 K CA 1.738 58.102 56.287 0.129 0.000 0.927 157 K CB -1.205 31.360 32.500 0.108 0.000 0.716 157 K HN 0.360 nan 8.250 nan 0.000 0.450 158 T N 1.134 115.824 114.554 0.225 0.000 2.708 158 T HA -0.139 4.210 4.350 -0.000 0.000 0.266 158 T C 1.971 176.782 174.700 0.186 0.000 1.037 158 T CA 1.089 63.337 62.100 0.247 0.000 1.146 158 T CB -0.111 69.022 68.868 0.442 0.000 0.865 158 T HN 0.286 nan 8.240 nan 0.000 0.435 159 R N 0.565 121.179 120.500 0.190 0.000 2.115 159 R HA -0.179 4.161 4.340 -0.000 0.000 0.239 159 R C 2.538 178.883 176.300 0.076 0.000 1.133 159 R CA 2.243 58.395 56.100 0.086 0.000 0.935 159 R CB -0.886 29.475 30.300 0.102 0.000 0.853 159 R HN 0.397 nan 8.270 nan 0.000 0.433 160 T N 2.128 116.725 114.554 0.071 0.000 2.597 160 T HA -0.249 4.101 4.350 -0.000 0.000 0.267 160 T C 1.847 176.546 174.700 -0.001 0.000 1.053 160 T CA 1.693 63.808 62.100 0.025 0.000 1.165 160 T CB -0.561 68.332 68.868 0.042 0.000 0.863 160 T HN 0.255 nan 8.240 nan 0.000 0.427 161 L N 0.299 121.544 121.223 0.038 0.000 2.034 161 L HA -0.197 4.143 4.340 -0.000 0.000 0.217 161 L C 2.492 179.378 176.870 0.027 0.000 1.077 161 L CA 1.940 56.803 54.840 0.038 0.000 0.769 161 L CB -0.439 41.659 42.059 0.064 0.000 0.890 161 L HN 0.307 nan 8.230 nan 0.000 0.435 162 M N -1.251 118.372 119.600 0.039 0.000 2.064 162 M HA -0.214 4.266 4.480 -0.000 0.000 0.260 162 M C 2.241 178.413 176.300 -0.214 0.000 1.073 162 M CA 2.047 57.385 55.300 0.063 0.000 1.124 162 M CB -0.550 32.176 32.600 0.210 0.000 1.326 162 M HN 0.352 nan 8.290 nan 0.000 0.410 163 E N 1.040 120.914 120.200 -0.544 0.000 2.026 163 E HA -0.257 4.093 4.350 -0.000 0.000 0.206 163 E C 1.556 177.946 176.600 -0.350 0.000 1.028 163 E CA 1.834 57.653 56.400 -0.968 0.000 0.845 163 E CB 0.017 29.379 29.700 -0.564 0.000 0.772 163 E HN 0.381 nan 8.360 nan 0.000 0.462 164 K N -0.382 119.917 120.400 -0.169 0.000 2.525 164 K HA -0.055 4.265 4.320 -0.000 0.000 0.192 164 K C 0.809 177.386 176.600 -0.038 0.000 1.029 164 K CA 0.963 57.204 56.287 -0.077 0.000 1.029 164 K CB 0.132 32.606 32.500 -0.042 0.000 0.814 164 K HN 0.241 nan 8.250 nan 0.000 0.503 165 D N -0.677 119.714 120.400 -0.016 0.000 3.203 165 D HA -0.040 4.600 4.640 -0.000 0.000 0.249 165 D C 1.547 177.903 176.300 0.093 0.000 1.522 165 D CA 0.451 54.470 54.000 0.032 0.000 1.248 165 D CB 0.240 41.064 40.800 0.041 0.000 1.126 165 D HN -0.032 nan 8.370 nan 0.000 0.326 166 S N -0.471 115.324 115.700 0.159 0.000 2.453 166 S HA -0.107 4.363 4.470 -0.000 0.000 0.231 166 S C 1.912 176.797 174.600 0.474 0.000 1.005 166 S CA 0.357 58.742 58.200 0.308 0.000 0.949 166 S CB -0.532 62.835 63.200 0.278 0.000 0.774 166 S HN 0.413 nan 8.310 nan 0.000 0.510 167 Y N 3.925 124.312 120.300 0.145 0.000 2.070 167 Y HA 0.094 4.644 4.550 -0.000 0.000 0.279 167 Y C -1.112 174.838 175.900 0.083 0.000 1.134 167 Y CA 0.589 58.737 58.100 0.080 0.000 1.113 167 Y CB -1.703 36.448 38.460 -0.514 0.000 0.981 167 Y HN 0.149 nan 8.280 nan 0.000 0.487 168 P HA -0.225 nan 4.420 nan 0.000 0.213 168 P C 1.446 178.644 177.300 -0.170 0.000 1.170 168 P CA 2.890 65.783 63.100 -0.345 0.000 0.902 168 P CB -0.283 31.287 31.700 -0.216 0.000 0.789 169 R N -1.403 119.100 120.500 0.004 0.000 2.261 169 R HA -0.198 4.142 4.340 -0.000 0.000 0.236 169 R C 1.991 178.339 176.300 0.080 0.000 1.141 169 R CA 1.097 57.262 56.100 0.108 0.000 1.001 169 R CB -0.720 29.716 30.300 0.227 0.000 0.866 169 R HN 0.163 nan 8.270 nan 0.000 0.468 170 F N 0.250 120.004 119.950 -0.325 0.000 2.179 170 F HA 0.034 4.561 4.527 -0.000 0.000 0.292 170 F C 1.444 176.884 175.800 -0.599 0.000 1.089 170 F CA 0.837 58.164 58.000 -1.122 0.000 1.295 170 F CB -0.525 38.087 39.000 -0.646 0.000 1.041 170 F HN -0.093 nan 8.300 nan 0.000 0.487 171 L N 0.939 121.642 121.223 -0.867 0.000 1.924 171 L HA -0.241 4.099 4.340 -0.000 0.000 0.222 171 L C 1.210 177.822 176.870 -0.429 0.000 1.081 171 L CA 1.549 55.857 54.840 -0.887 0.000 0.780 171 L CB -1.107 40.554 42.059 -0.663 0.000 0.891 171 L HN -0.072 nan 8.230 nan 0.000 0.434 172 K N 1.673 121.917 120.400 -0.260 0.000 1.871 172 K HA 0.006 4.326 4.320 -0.000 0.000 0.214 172 K C -0.209 176.342 176.600 -0.082 0.000 1.145 172 K CA 0.175 56.389 56.287 -0.121 0.000 1.263 172 K CB -0.667 31.780 32.500 -0.087 0.000 1.075 172 K HN 0.438 nan 8.250 nan 0.000 0.261 173 S N 0.209 115.866 115.700 -0.072 0.000 2.645 173 S HA 0.226 4.696 4.470 -0.000 0.000 0.268 173 S C -2.652 171.972 174.600 0.041 0.000 1.110 173 S CA -1.321 56.889 58.200 0.017 0.000 0.823 173 S CB 1.526 64.778 63.200 0.087 0.000 1.091 173 S HN -0.008 nan 8.310 nan 0.000 0.466 174 P HA -0.090 nan 4.420 nan 0.000 0.214 174 P C 1.856 179.231 177.300 0.126 0.000 1.169 174 P CA 2.780 65.938 63.100 0.096 0.000 0.908 174 P CB -0.353 31.416 31.700 0.115 0.000 0.791 175 A N -1.644 121.310 122.820 0.223 0.000 1.985 175 A HA -0.264 4.056 4.320 -0.000 0.000 0.223 175 A C 2.130 179.892 177.584 0.296 0.000 1.189 175 A CA 2.064 54.296 52.037 0.325 0.000 0.658 175 A CB -1.940 17.404 19.000 0.574 0.000 0.820 175 A HN 0.277 nan 8.150 nan 0.000 0.464 176 Y N -0.079 120.177 120.300 -0.074 0.000 2.468 176 Y HA 0.311 4.861 4.550 -0.000 0.000 0.268 176 Y C 1.072 176.925 175.900 -0.079 0.000 1.177 176 Y CA -0.575 57.441 58.100 -0.141 0.000 1.265 176 Y CB -0.061 38.091 38.460 -0.514 0.000 1.103 176 Y HN 0.234 nan 8.280 nan 0.000 0.522 177 R N 0.000 120.440 120.500 -0.100 0.000 2.786 177 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 177 R CA 0.000 56.008 56.100 -0.154 0.000 0.921 177 R CB 0.000 30.258 30.300 -0.070 0.000 0.687 177 R HN 0.000 nan 8.270 nan 0.000 0.535