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 2z5d_1_A DATA FIRST_RESID 23 DATA SEQUENCE PSPGKRRMDT DVIKLIESKH EVTILGGLNE FVVKFYGPQG TPYEGGVWKV DATA SEQUENCE RVDLPDKYPF KSPSIGFMNK IFHPNIDEAS GTVCLDVINQ TWTALYDLTN DATA SEQUENCE IFESFLPQLL AYPNPIDPLN GDAAAMYLHR PEEYKQKIKE YIQKYATEEA DATA SEQUENCE LK 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 23 P HA 0.000 nan 4.420 nan 0.000 0.216 23 P C 0.000 177.327 177.300 0.046 0.000 1.155 23 P CA 0.000 63.123 63.100 0.038 0.000 0.800 23 P CB 0.000 31.721 31.700 0.036 0.000 0.726 24 S N 1.884 117.618 115.700 0.057 0.000 2.569 24 S HA 0.183 4.653 4.470 -0.000 0.000 0.274 24 S C -0.965 173.679 174.600 0.075 0.000 1.353 24 S CA -0.231 58.012 58.200 0.072 0.000 1.023 24 S CB 0.039 63.294 63.200 0.092 0.000 0.876 24 S HN 0.401 nan 8.310 nan 0.000 0.540 25 P HA -0.094 nan 4.420 nan 0.000 0.216 25 P C 1.660 178.995 177.300 0.059 0.000 1.150 25 P CA 1.956 65.097 63.100 0.068 0.000 0.843 25 P CB -0.713 31.038 31.700 0.085 0.000 0.787 26 G N 0.289 109.146 108.800 0.095 0.000 2.418 26 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 26 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 26 G C 1.783 176.768 174.900 0.141 0.000 1.158 26 G CA 1.152 46.304 45.100 0.088 0.000 0.771 26 G HN 0.266 nan 8.290 nan 0.000 0.545 27 K N 0.716 121.188 120.400 0.120 0.000 2.062 27 K HA 0.080 4.400 4.320 -0.000 0.000 0.205 27 K C 2.395 179.048 176.600 0.088 0.000 1.051 27 K CA 0.979 57.328 56.287 0.104 0.000 0.941 27 K CB -0.413 32.133 32.500 0.077 0.000 0.719 27 K HN 0.213 nan 8.250 nan 0.000 0.440 28 R N 0.000 120.544 120.500 0.072 0.000 2.091 28 R HA -0.067 4.273 4.340 -0.000 0.000 0.238 28 R C 2.097 178.440 176.300 0.071 0.000 1.136 28 R CA 1.247 57.382 56.100 0.057 0.000 0.959 28 R CB -0.049 30.277 30.300 0.043 0.000 0.856 28 R HN 0.079 nan 8.270 nan 0.000 0.437 29 R N 0.393 120.946 120.500 0.088 0.000 2.081 29 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 29 R C 2.208 178.648 176.300 0.234 0.000 1.131 29 R CA 1.575 57.749 56.100 0.124 0.000 0.960 29 R CB -0.680 29.660 30.300 0.065 0.000 0.856 29 R HN 0.372 nan 8.270 nan 0.000 0.436 30 M N 1.048 120.814 119.600 0.276 0.000 2.110 30 M HA -0.247 4.233 4.480 -0.000 0.000 0.257 30 M C 1.123 177.458 176.300 0.057 0.000 1.071 30 M CA 2.129 57.515 55.300 0.143 0.000 1.096 30 M CB -0.206 32.426 32.600 0.053 0.000 1.300 30 M HN -0.049 nan 8.290 nan 0.000 0.411 31 D N -0.338 120.093 120.400 0.052 0.000 2.117 31 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 31 D C 1.941 178.251 176.300 0.017 0.000 0.987 31 D CA 2.017 56.029 54.000 0.021 0.000 0.829 31 D CB -0.620 40.193 40.800 0.022 0.000 0.961 31 D HN 0.432 nan 8.370 nan 0.000 0.460 32 T N 1.033 115.611 114.554 0.039 0.000 2.708 32 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 32 T C 1.292 176.015 174.700 0.038 0.000 1.037 32 T CA 1.369 63.489 62.100 0.033 0.000 1.146 32 T CB -0.323 68.567 68.868 0.038 0.000 0.865 32 T HN 0.057 nan 8.240 nan 0.000 0.435 33 D N 0.795 121.244 120.400 0.082 0.000 2.104 33 D HA -0.068 4.572 4.640 -0.000 0.000 0.194 33 D C 2.260 178.574 176.300 0.022 0.000 0.994 33 D CA 0.723 54.787 54.000 0.108 0.000 0.830 33 D CB -0.659 40.300 40.800 0.266 0.000 0.959 33 D HN 0.186 nan 8.370 nan 0.000 0.452 34 V N 0.968 120.855 119.914 -0.044 0.000 2.358 34 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 34 V C 2.474 178.464 176.094 -0.173 0.000 1.047 34 V CA 0.977 63.158 62.300 -0.198 0.000 1.035 34 V CB -0.321 31.367 31.823 -0.225 0.000 0.658 34 V HN 0.208 nan 8.190 nan 0.000 0.452 35 I N -0.282 120.235 120.570 -0.088 0.000 2.226 35 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 35 I C 2.602 178.689 176.117 -0.049 0.000 1.100 35 I CA 1.674 62.935 61.300 -0.065 0.000 1.374 35 I CB -0.421 37.559 38.000 -0.033 0.000 1.057 35 I HN 0.272 nan 8.210 nan 0.000 0.413 36 K N 0.823 121.207 120.400 -0.027 0.000 2.063 36 K HA -0.242 4.078 4.320 -0.000 0.000 0.208 36 K C 2.185 178.784 176.600 -0.003 0.000 1.048 36 K CA 1.550 57.835 56.287 -0.004 0.000 0.928 36 K CB -0.136 32.375 32.500 0.017 0.000 0.713 36 K HN 0.121 nan 8.250 nan 0.000 0.442 37 L N 1.288 122.493 121.223 -0.031 0.000 2.056 37 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 37 L C 1.920 178.754 176.870 -0.061 0.000 1.078 37 L CA 1.475 56.297 54.840 -0.031 0.000 0.749 37 L CB -0.232 41.754 42.059 -0.123 0.000 0.901 37 L HN 0.193 nan 8.230 nan 0.000 0.433 38 I N -0.315 120.182 120.570 -0.121 0.000 2.208 38 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 38 I C 2.271 178.362 176.117 -0.044 0.000 1.097 38 I CA 1.655 62.896 61.300 -0.098 0.000 1.363 38 I CB -0.395 37.541 38.000 -0.107 0.000 1.051 38 I HN 0.371 nan 8.210 nan 0.000 0.413 39 E N 0.455 120.637 120.200 -0.030 0.000 2.274 39 E HA -0.076 4.274 4.350 -0.000 0.000 0.194 39 E C 1.263 177.859 176.600 -0.005 0.000 0.996 39 E CA 0.540 56.931 56.400 -0.016 0.000 0.840 39 E CB -0.004 29.688 29.700 -0.013 0.000 0.772 39 E HN 0.540 nan 8.360 nan 0.000 0.491 40 S N 1.346 117.055 115.700 0.015 0.000 2.598 40 S HA -0.053 4.417 4.470 -0.000 0.000 0.256 40 S C 1.137 175.718 174.600 -0.031 0.000 1.350 40 S CA -0.210 58.007 58.200 0.027 0.000 0.984 40 S CB 0.821 64.106 63.200 0.141 0.000 0.930 40 S HN 0.228 nan 8.310 nan 0.000 0.577 41 K N -0.479 119.844 120.400 -0.127 0.000 2.442 41 K HA -0.043 4.277 4.320 -0.000 0.000 0.198 41 K C 0.142 176.606 176.600 -0.227 0.000 1.042 41 K CA 0.691 56.861 56.287 -0.195 0.000 0.958 41 K CB -0.497 31.857 32.500 -0.243 0.000 0.766 41 K HN 0.623 nan 8.250 nan 0.000 0.474 42 H N 2.331 121.413 119.070 0.020 0.000 2.610 42 H HA 0.153 4.709 4.556 -0.000 0.000 0.336 42 H C -0.601 174.696 175.328 -0.052 0.000 1.087 42 H CA -0.194 55.846 56.048 -0.014 0.000 1.405 42 H CB 0.877 30.588 29.762 -0.085 0.000 1.460 42 H HN 0.233 nan 8.280 nan 0.000 0.538 43 E N 2.321 122.562 120.200 0.067 0.000 2.089 43 E HA 0.297 4.647 4.350 -0.000 0.000 0.284 43 E C -0.591 175.997 176.600 -0.020 0.000 1.023 43 E CA -0.461 55.953 56.400 0.023 0.000 0.819 43 E CB 1.202 30.934 29.700 0.052 0.000 1.076 43 E HN 0.185 nan 8.360 nan 0.000 0.396 44 V N 3.436 123.330 119.914 -0.033 0.000 2.459 44 V HA 0.299 4.419 4.120 -0.000 0.000 0.295 44 V C 0.028 176.118 176.094 -0.007 0.000 1.029 44 V CA -0.655 61.619 62.300 -0.044 0.000 0.874 44 V CB 1.989 33.740 31.823 -0.120 0.000 0.985 44 V HN 0.659 nan 8.190 nan 0.000 0.438 45 T N 6.116 120.689 114.554 0.032 0.000 2.779 45 T HA 0.609 4.959 4.350 -0.000 0.000 0.280 45 T C -0.189 174.562 174.700 0.085 0.000 0.987 45 T CA -0.142 61.983 62.100 0.041 0.000 0.966 45 T CB 0.858 69.745 68.868 0.031 0.000 0.933 45 T HN 0.372 nan 8.240 nan 0.000 0.442 46 I N 4.311 124.919 120.570 0.064 0.000 2.365 46 I HA 0.305 4.475 4.170 -0.000 0.000 0.291 46 I C 0.701 176.855 176.117 0.062 0.000 1.004 46 I CA -0.522 60.830 61.300 0.088 0.000 1.311 46 I CB 1.070 39.098 38.000 0.047 0.000 1.401 46 I HN 0.489 nan 8.210 nan 0.000 0.491 47 L N 4.275 125.536 121.223 0.063 0.000 2.540 47 L HA 0.313 4.653 4.340 -0.000 0.000 0.188 47 L C 2.236 179.117 176.870 0.019 0.000 1.294 47 L CA 0.468 55.325 54.840 0.027 0.000 2.669 47 L CB -0.918 41.144 42.059 0.006 0.000 2.507 47 L HN 0.739 nan 8.230 nan 0.000 1.090 48 G N -1.021 107.784 108.800 0.009 0.000 2.448 48 G HA2 0.261 4.221 3.960 -0.000 0.000 0.219 48 G HA3 0.261 4.221 3.960 -0.000 0.000 0.219 48 G C 0.531 175.438 174.900 0.012 0.000 1.127 48 G CA 0.854 45.957 45.100 0.006 0.000 0.766 48 G HN 0.676 nan 8.290 nan 0.000 0.552 49 G N -1.692 107.122 108.800 0.024 0.000 2.325 49 G HA2 0.257 4.217 3.960 -0.000 0.000 0.295 49 G HA3 0.257 4.217 3.960 -0.000 0.000 0.295 49 G C 0.275 175.208 174.900 0.054 0.000 1.274 49 G CA -0.488 44.628 45.100 0.027 0.000 0.857 49 G HN 0.075 nan 8.290 nan 0.000 0.499 50 L N 0.828 122.078 121.223 0.046 0.000 2.465 50 L HA 0.020 4.360 4.340 -0.000 0.000 0.224 50 L C 2.276 179.221 176.870 0.126 0.000 1.145 50 L CA 1.236 56.120 54.840 0.073 0.000 0.834 50 L CB -0.363 41.705 42.059 0.015 0.000 0.944 50 L HN 0.631 nan 8.230 nan 0.000 0.451 51 N N 0.288 119.019 118.700 0.052 0.000 2.461 51 N HA -0.080 4.660 4.740 -0.000 0.000 0.188 51 N C -0.296 175.177 175.510 -0.062 0.000 1.134 51 N CA 0.254 53.298 53.050 -0.010 0.000 0.878 51 N CB 0.022 38.481 38.487 -0.046 0.000 0.972 51 N HN 0.404 nan 8.380 nan 0.000 0.456 52 E N 0.028 120.228 120.200 -0.001 0.000 2.317 52 E HA 0.352 4.702 4.350 -0.000 0.000 0.270 52 E C -1.365 175.232 176.600 -0.004 0.000 0.899 52 E CA -0.787 55.535 56.400 -0.130 0.000 0.814 52 E CB 1.153 30.804 29.700 -0.082 0.000 1.296 52 E HN 0.249 nan 8.360 nan 0.000 0.404 53 F N -0.708 119.212 119.950 -0.049 0.000 2.664 53 F HA 0.828 5.355 4.527 -0.000 0.000 0.317 53 F C -1.241 174.534 175.800 -0.041 0.000 1.108 53 F CA -1.288 56.687 58.000 -0.042 0.000 0.957 53 F CB 0.940 39.914 39.000 -0.043 0.000 1.365 53 F HN 0.091 nan 8.300 nan 0.000 0.475 54 V N 1.660 121.679 119.914 0.175 0.000 2.789 54 V HA 0.725 4.845 4.120 -0.000 0.000 0.311 54 V C -0.979 175.156 176.094 0.068 0.000 1.073 54 V CA -0.833 61.504 62.300 0.062 0.000 0.921 54 V CB 1.933 33.765 31.823 0.014 0.000 1.009 54 V HN 0.775 nan 8.190 nan 0.000 0.426 55 V N 3.198 123.096 119.914 -0.027 0.000 2.540 55 V HA 0.453 4.573 4.120 -0.000 0.000 0.302 55 V C -0.070 175.962 176.094 -0.104 0.000 1.035 55 V CA -1.127 61.063 62.300 -0.183 0.000 0.873 55 V CB 1.898 33.271 31.823 -0.750 0.000 0.992 55 V HN 0.860 nan 8.190 nan 0.000 0.428 56 K N 3.450 123.807 120.400 -0.071 0.000 2.379 56 K HA 0.355 4.675 4.320 -0.000 0.000 0.284 56 K C -1.313 175.248 176.600 -0.065 0.000 1.044 56 K CA -0.095 56.141 56.287 -0.085 0.000 0.974 56 K CB 0.355 32.794 32.500 -0.102 0.000 0.962 56 K HN 0.543 nan 8.250 nan 0.000 0.474 57 F N 5.211 125.028 119.950 -0.223 0.000 2.529 57 F HA 0.357 4.884 4.527 -0.000 0.000 0.320 57 F C -1.697 174.063 175.800 -0.067 0.000 1.118 57 F CA -0.825 57.163 58.000 -0.021 0.000 0.915 57 F CB 0.933 40.039 39.000 0.175 0.000 1.161 57 F HN 0.430 nan 8.300 nan 0.000 0.445 58 Y N 3.641 123.688 120.300 -0.422 0.000 2.341 58 Y HA 0.533 5.083 4.550 -0.000 0.000 0.337 58 Y C 0.864 176.517 175.900 -0.411 0.000 1.014 58 Y CA -0.940 57.020 58.100 -0.232 0.000 1.111 58 Y CB 1.591 39.988 38.460 -0.105 0.000 1.194 58 Y HN 0.845 nan 8.280 nan 0.000 0.462 59 G N 4.746 113.695 108.800 0.248 0.000 2.353 59 G HA2 0.217 4.177 3.960 -0.000 0.000 0.239 59 G HA3 0.217 4.177 3.960 -0.000 0.000 0.239 59 G C -2.566 172.436 174.900 0.170 0.000 1.295 59 G CA -0.942 44.363 45.100 0.342 0.000 0.884 59 G HN 0.356 nan 8.290 nan 0.000 0.537 60 P HA 0.069 nan 4.420 nan 0.000 0.271 60 P C -0.150 177.235 177.300 0.141 0.000 1.216 60 P CA -0.099 63.082 63.100 0.134 0.000 0.776 60 P CB 0.922 32.710 31.700 0.147 0.000 0.881 61 Q N 0.925 120.789 119.800 0.107 0.000 2.361 61 Q HA 0.314 4.654 4.340 -0.000 0.000 0.276 61 Q C 1.259 177.312 176.000 0.088 0.000 1.022 61 Q CA 0.809 56.666 55.803 0.090 0.000 0.898 61 Q CB -0.069 28.709 28.738 0.067 0.000 1.246 61 Q HN 0.859 nan 8.270 nan 0.000 0.410 62 G N 1.378 110.224 108.800 0.078 0.000 2.143 62 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.248 62 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.248 62 G C 0.138 175.079 174.900 0.068 0.000 0.991 62 G CA 0.398 45.539 45.100 0.068 0.000 0.689 62 G HN 0.765 nan 8.290 nan 0.000 0.522 63 T N -3.601 111.008 114.554 0.092 0.000 2.930 63 T HA 0.777 5.127 4.350 -0.000 0.000 0.290 63 T C -1.140 173.605 174.700 0.076 0.000 1.052 63 T CA -0.953 61.211 62.100 0.107 0.000 1.017 63 T CB 2.946 71.933 68.868 0.198 0.000 1.137 63 T HN -0.103 nan 8.240 nan 0.000 0.511 64 P HA -0.065 nan 4.420 nan 0.000 0.222 64 P C 0.731 177.905 177.300 -0.210 0.000 1.147 64 P CA 1.046 64.045 63.100 -0.168 0.000 0.790 64 P CB -0.255 31.251 31.700 -0.324 0.000 0.780 65 Y N 0.243 120.632 120.300 0.149 0.000 2.571 65 Y HA 0.036 4.586 4.550 -0.000 0.000 0.294 65 Y C 1.415 177.490 175.900 0.293 0.000 1.141 65 Y CA -0.122 58.151 58.100 0.288 0.000 1.308 65 Y CB -0.915 37.691 38.460 0.244 0.000 1.002 65 Y HN 0.067 nan 8.280 nan 0.000 0.551 66 E N 0.293 120.658 120.200 0.274 0.000 2.452 66 E HA 0.158 4.508 4.350 -0.000 0.000 0.261 66 E C 1.223 177.920 176.600 0.162 0.000 0.987 66 E CA 1.045 57.565 56.400 0.198 0.000 0.926 66 E CB 0.094 29.868 29.700 0.123 0.000 0.934 66 E HN 0.559 nan 8.360 nan 0.000 0.452 67 G N 2.745 111.631 108.800 0.143 0.000 2.258 67 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.233 67 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.233 67 G C 0.484 175.417 174.900 0.054 0.000 1.006 67 G CA -0.067 45.086 45.100 0.088 0.000 0.620 67 G HN 0.888 nan 8.290 nan 0.000 0.511 68 G N -0.670 108.180 108.800 0.083 0.000 2.503 68 G HA2 0.619 4.579 3.960 -0.000 0.000 0.257 68 G HA3 0.619 4.579 3.960 -0.000 0.000 0.257 68 G C -0.412 174.262 174.900 -0.377 0.000 1.214 68 G CA 0.458 45.358 45.100 -0.333 0.000 0.839 68 G HN 1.360 nan 8.290 nan 0.000 0.559 69 V N 2.571 122.060 119.914 -0.708 0.000 2.638 69 V HA 0.791 4.911 4.120 -0.000 0.000 0.306 69 V C -1.433 174.369 176.094 -0.488 0.000 1.052 69 V CA -1.058 61.006 62.300 -0.394 0.000 0.885 69 V CB 1.527 33.230 31.823 -0.199 0.000 0.999 69 V HN 0.767 nan 8.190 nan 0.000 0.424 70 W N 4.106 125.450 121.300 0.072 0.000 2.950 70 W HA 0.557 5.217 4.660 -0.000 0.000 0.340 70 W C -0.681 175.863 176.519 0.040 0.000 1.139 70 W CA -1.014 56.433 57.345 0.170 0.000 1.188 70 W CB 2.754 32.477 29.460 0.439 0.000 1.426 70 W HN 0.391 nan 8.180 nan 0.000 0.531 71 K N 1.867 122.415 120.400 0.246 0.000 2.281 71 K HA 0.449 4.769 4.320 -0.000 0.000 0.272 71 K C -0.677 175.925 176.600 0.002 0.000 1.048 71 K CA -0.532 55.809 56.287 0.091 0.000 0.898 71 K CB 1.807 34.344 32.500 0.061 0.000 1.128 71 K HN 0.038 nan 8.250 nan 0.000 0.460 72 V N 4.100 123.957 119.914 -0.095 0.000 2.347 72 V HA 0.304 4.424 4.120 -0.000 0.000 0.280 72 V C 0.059 176.075 176.094 -0.130 0.000 1.021 72 V CA -0.808 61.320 62.300 -0.286 0.000 0.847 72 V CB 1.157 32.756 31.823 -0.374 0.000 0.990 72 V HN 0.646 nan 8.190 nan 0.000 0.444 73 R N 3.762 124.164 120.500 -0.163 0.000 2.297 73 R HA 0.681 5.021 4.340 -0.000 0.000 0.308 73 R C -1.340 174.808 176.300 -0.255 0.000 1.029 73 R CA -0.329 55.668 56.100 -0.171 0.000 0.929 73 R CB 1.488 31.708 30.300 -0.134 0.000 1.046 73 R HN 0.540 nan 8.270 nan 0.000 0.461 74 V N 4.504 124.153 119.914 -0.441 0.000 2.448 74 V HA 0.298 4.418 4.120 -0.000 0.000 0.295 74 V C -0.585 175.095 176.094 -0.689 0.000 1.025 74 V CA -0.753 61.190 62.300 -0.596 0.000 0.859 74 V CB 1.853 33.222 31.823 -0.757 0.000 0.988 74 V HN 0.817 nan 8.190 nan 0.000 0.431 75 D N 4.707 124.846 120.400 -0.435 0.000 2.278 75 D HA 0.517 5.157 4.640 -0.000 0.000 0.245 75 D C -0.737 175.385 176.300 -0.296 0.000 1.052 75 D CA -0.298 53.502 54.000 -0.333 0.000 0.834 75 D CB 2.808 43.478 40.800 -0.217 0.000 1.194 75 D HN 0.325 nan 8.370 nan 0.000 0.481 76 L N 3.771 124.838 121.223 -0.260 0.000 2.282 76 L HA 0.352 4.691 4.340 -0.000 0.000 0.288 76 L C -2.023 174.781 176.870 -0.111 0.000 1.033 76 L CA -1.720 52.980 54.840 -0.233 0.000 0.807 76 L CB 1.213 43.030 42.059 -0.403 0.000 1.209 76 L HN 0.081 nan 8.230 nan 0.000 0.423 77 P HA 0.078 nan 4.420 nan 0.000 0.272 77 P C -0.285 177.051 177.300 0.060 0.000 1.230 77 P CA -0.356 62.742 63.100 -0.003 0.000 0.788 77 P CB 1.100 32.799 31.700 -0.001 0.000 0.949 78 D N 0.865 121.295 120.400 0.049 0.000 2.190 78 D HA -0.165 4.475 4.640 -0.000 0.000 0.200 78 D C 1.199 177.580 176.300 0.135 0.000 0.992 78 D CA 1.608 55.655 54.000 0.077 0.000 0.854 78 D CB -0.186 40.645 40.800 0.052 0.000 0.936 78 D HN 0.485 nan 8.370 nan 0.000 0.462 79 K N -0.407 120.081 120.400 0.147 0.000 2.476 79 K HA -0.005 4.315 4.320 -0.000 0.000 0.196 79 K C 0.153 176.925 176.600 0.287 0.000 1.025 79 K CA -0.412 56.009 56.287 0.223 0.000 1.138 79 K CB 0.035 32.639 32.500 0.173 0.000 0.860 79 K HN 0.215 nan 8.250 nan 0.000 0.515 80 Y N 2.842 123.197 120.300 0.092 0.000 2.702 80 Y HA -0.053 4.497 4.550 -0.000 0.000 0.336 80 Y C -1.623 174.282 175.900 0.008 0.000 1.235 80 Y CA -1.271 56.864 58.100 0.058 0.000 1.492 80 Y CB 0.772 39.248 38.460 0.026 0.000 1.308 80 Y HN 0.028 nan 8.280 nan 0.000 0.589 81 P HA 0.018 nan 4.420 nan 0.000 0.262 81 P C 0.685 177.867 177.300 -0.196 0.000 1.304 81 P CA 0.494 63.103 63.100 -0.819 0.000 0.859 81 P CB -0.090 31.091 31.700 -0.866 0.000 1.310 82 F N 1.121 121.081 119.950 0.017 0.000 2.134 82 F HA -0.040 4.486 4.527 -0.000 0.000 0.299 82 F C 1.398 177.259 175.800 0.103 0.000 1.097 82 F CA 1.128 59.165 58.000 0.062 0.000 1.264 82 F CB -0.810 38.206 39.000 0.026 0.000 1.001 82 F HN -0.182 nan 8.300 nan 0.000 0.479 83 K N 0.757 121.293 120.400 0.227 0.000 2.156 83 K HA 0.344 4.664 4.320 -0.000 0.000 0.271 83 K C 0.349 176.855 176.600 -0.155 0.000 0.995 83 K CA -0.477 55.849 56.287 0.066 0.000 0.890 83 K CB 1.452 33.979 32.500 0.045 0.000 1.073 83 K HN 0.038 nan 8.250 nan 0.000 0.454 84 S N 2.808 118.250 115.700 -0.430 0.000 2.579 84 S HA 0.245 4.715 4.470 -0.000 0.000 0.275 84 S C -2.095 172.058 174.600 -0.745 0.000 1.345 84 S CA -1.170 56.330 58.200 -1.167 0.000 1.031 84 S CB 0.212 62.889 63.200 -0.873 0.000 0.892 84 S HN 0.338 nan 8.310 nan 0.000 0.529 85 P HA 0.182 nan 4.420 nan 0.000 0.270 85 P C -0.313 176.740 177.300 -0.412 0.000 1.223 85 P CA -0.380 62.419 63.100 -0.501 0.000 0.785 85 P CB 0.410 31.824 31.700 -0.476 0.000 0.923 86 S N 0.814 116.335 115.700 -0.298 0.000 2.578 86 S HA 0.707 5.177 4.470 -0.000 0.000 0.283 86 S C -0.186 174.272 174.600 -0.238 0.000 1.195 86 S CA -0.730 57.327 58.200 -0.237 0.000 1.050 86 S CB 0.369 63.462 63.200 -0.177 0.000 1.012 86 S HN 0.300 nan 8.310 nan 0.000 0.511 87 I N 1.320 121.777 120.570 -0.188 0.000 2.499 87 I HA 0.646 4.816 4.170 -0.000 0.000 0.288 87 I C 0.203 176.257 176.117 -0.105 0.000 1.048 87 I CA -0.620 60.571 61.300 -0.182 0.000 1.062 87 I CB 2.321 40.215 38.000 -0.177 0.000 1.238 87 I HN 0.914 nan 8.210 nan 0.000 0.426 88 G N 4.867 113.595 108.800 -0.121 0.000 2.638 88 G HA2 0.679 4.638 3.960 -0.000 0.000 0.302 88 G HA3 0.679 4.638 3.960 -0.000 0.000 0.302 88 G C -1.444 173.418 174.900 -0.062 0.000 1.365 88 G CA -0.444 44.643 45.100 -0.021 0.000 0.987 88 G HN 0.314 nan 8.290 nan 0.000 0.495 89 F N 2.385 122.293 119.950 -0.069 0.000 2.411 89 F HA 0.283 4.810 4.527 -0.000 0.000 0.355 89 F C 1.650 177.482 175.800 0.053 0.000 1.117 89 F CA -0.874 57.124 58.000 -0.003 0.000 1.139 89 F CB 1.933 40.895 39.000 -0.063 0.000 1.120 89 F HN 0.199 nan 8.300 nan 0.000 0.493 90 M N 1.741 121.446 119.600 0.174 0.000 2.388 90 M HA -0.014 4.465 4.480 -0.000 0.000 0.265 90 M C 0.373 176.771 176.300 0.163 0.000 1.088 90 M CA 0.766 56.139 55.300 0.123 0.000 1.134 90 M CB -0.743 31.895 32.600 0.065 0.000 1.384 90 M HN 0.505 nan 8.290 nan 0.000 0.447 91 N N 0.917 119.781 118.700 0.273 0.000 2.430 91 N HA 0.166 4.906 4.740 -0.000 0.000 0.298 91 N C -0.587 175.161 175.510 0.396 0.000 1.130 91 N CA -0.403 52.812 53.050 0.275 0.000 0.894 91 N CB 1.681 40.308 38.487 0.234 0.000 1.209 91 N HN -0.026 nan 8.380 nan 0.000 0.503 92 K N 0.927 121.424 120.400 0.162 0.000 2.436 92 K HA 0.206 4.526 4.320 -0.000 0.000 0.275 92 K C -0.566 176.294 176.600 0.432 0.000 0.999 92 K CA -0.046 56.279 56.287 0.063 0.000 0.980 92 K CB 0.422 32.558 32.500 -0.605 0.000 0.919 92 K HN 0.686 nan 8.250 nan 0.000 0.484 93 I N 3.531 124.298 120.570 0.328 0.000 2.769 93 I HA 0.341 4.511 4.170 -0.000 0.000 0.298 93 I C -1.673 174.627 176.117 0.304 0.000 1.128 93 I CA -1.091 60.399 61.300 0.316 0.000 1.031 93 I CB 1.313 39.062 38.000 -0.420 0.000 1.235 93 I HN 0.599 nan 8.210 nan 0.000 0.423 94 F N 7.315 127.349 119.950 0.140 0.000 2.375 94 F HA 0.558 5.085 4.527 -0.000 0.000 0.361 94 F C -0.840 175.002 175.800 0.070 0.000 1.117 94 F CA 0.014 57.983 58.000 -0.052 0.000 1.037 94 F CB 0.285 39.007 39.000 -0.463 0.000 1.192 94 F HN 0.425 nan 8.300 nan 0.000 0.452 95 H N 6.867 125.708 119.070 -0.382 0.000 3.112 95 H HA 0.252 4.808 4.556 -0.000 0.000 0.347 95 H C -2.603 172.526 175.328 -0.330 0.000 1.188 95 H CA -1.510 54.384 56.048 -0.256 0.000 1.240 95 H CB 2.742 32.316 29.762 -0.312 0.000 1.920 95 H HN 0.238 nan 8.280 nan 0.000 0.535 96 P HA -0.081 nan 4.420 nan 0.000 0.218 96 P C 0.478 177.710 177.300 -0.114 0.000 1.148 96 P CA 1.200 64.105 63.100 -0.326 0.000 0.822 96 P CB 0.393 31.828 31.700 -0.442 0.000 0.784 97 N N -0.845 117.933 118.700 0.130 0.000 2.238 97 N HA 0.182 4.922 4.740 -0.000 0.000 0.222 97 N C -0.031 175.462 175.510 -0.029 0.000 1.133 97 N CA 0.184 53.265 53.050 0.051 0.000 0.854 97 N CB 0.822 39.345 38.487 0.060 0.000 1.041 97 N HN 0.248 nan 8.380 nan 0.000 0.510 98 I N 0.552 121.091 120.570 -0.051 0.000 2.439 98 I HA 0.109 4.279 4.170 -0.000 0.000 0.285 98 I C -0.408 175.657 176.117 -0.088 0.000 1.021 98 I CA -0.974 60.245 61.300 -0.136 0.000 1.091 98 I CB 2.142 39.949 38.000 -0.322 0.000 1.242 98 I HN -0.194 nan 8.210 nan 0.000 0.439 99 D N 5.220 125.587 120.400 -0.056 0.000 2.451 99 D HA -0.077 4.563 4.640 -0.000 0.000 0.254 99 D C 1.233 177.526 176.300 -0.011 0.000 1.204 99 D CA 0.605 54.588 54.000 -0.029 0.000 0.896 99 D CB 0.937 41.727 40.800 -0.017 0.000 1.136 99 D HN 0.611 nan 8.370 nan 0.000 0.499 100 E N 3.220 123.427 120.200 0.011 0.000 2.058 100 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 100 E C 1.739 178.370 176.600 0.052 0.000 0.997 100 E CA 1.238 57.677 56.400 0.064 0.000 0.801 100 E CB -0.021 29.767 29.700 0.146 0.000 0.746 100 E HN 0.656 nan 8.360 nan 0.000 0.450 101 A N 0.434 123.277 122.820 0.039 0.000 1.930 101 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 101 A C 2.260 179.853 177.584 0.014 0.000 1.175 101 A CA 2.031 54.082 52.037 0.023 0.000 0.627 101 A CB -0.404 18.611 19.000 0.024 0.000 0.815 101 A HN 0.424 nan 8.150 nan 0.000 0.443 102 S N -2.897 112.812 115.700 0.015 0.000 2.483 102 S HA 0.394 4.864 4.470 -0.000 0.000 0.221 102 S C 1.549 176.168 174.600 0.031 0.000 1.030 102 S CA 1.156 59.364 58.200 0.014 0.000 0.925 102 S CB -0.035 63.167 63.200 0.004 0.000 0.795 102 S HN 1.878 nan 8.310 nan 0.000 0.511 103 G N 0.945 109.768 108.800 0.039 0.000 2.179 103 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.260 103 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.260 103 G C 0.145 175.097 174.900 0.086 0.000 0.977 103 G CA 0.328 45.478 45.100 0.083 0.000 0.641 103 G HN 0.625 nan 8.290 nan 0.000 0.533 104 T N 1.452 116.023 114.554 0.028 0.000 2.814 104 T HA 0.444 4.794 4.350 -0.000 0.000 0.297 104 T C 0.831 175.525 174.700 -0.010 0.000 0.956 104 T CA -0.091 62.013 62.100 0.007 0.000 1.123 104 T CB 1.897 70.754 68.868 -0.018 0.000 0.902 104 T HN 0.430 nan 8.240 nan 0.000 0.528 105 V N 3.590 123.503 119.914 -0.001 0.000 2.572 105 V HA 0.038 4.158 4.120 -0.000 0.000 0.291 105 V C 1.267 177.345 176.094 -0.026 0.000 1.039 105 V CA -0.927 61.360 62.300 -0.022 0.000 1.055 105 V CB 0.573 32.410 31.823 0.023 0.000 0.969 105 V HN 1.129 nan 8.190 nan 0.000 0.482 106 C N 6.572 125.856 119.300 -0.027 0.000 2.409 106 C HA -0.006 4.453 4.460 -0.000 0.000 0.398 106 C C 1.789 176.770 174.990 -0.015 0.000 1.507 106 C CA -0.039 58.967 59.018 -0.019 0.000 1.460 106 C CB -1.341 26.392 27.740 -0.012 0.000 2.472 106 C HN 0.916 nan 8.230 nan 0.000 0.614 107 L N 5.033 126.232 121.223 -0.039 0.000 2.093 107 L HA 0.017 4.357 4.340 -0.000 0.000 0.208 107 L C 2.062 178.901 176.870 -0.052 0.000 1.085 107 L CA 1.979 56.780 54.840 -0.065 0.000 0.755 107 L CB -0.648 41.368 42.059 -0.072 0.000 0.904 107 L HN 0.731 nan 8.230 nan 0.000 0.435 108 D N -0.954 119.429 120.400 -0.029 0.000 2.123 108 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 108 D C 2.316 178.617 176.300 0.001 0.000 0.992 108 D CA 1.583 55.574 54.000 -0.016 0.000 0.833 108 D CB -0.195 40.599 40.800 -0.010 0.000 0.954 108 D HN 0.249 nan 8.370 nan 0.000 0.455 109 V N 0.884 120.814 119.914 0.028 0.000 2.358 109 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 109 V C 2.510 178.670 176.094 0.110 0.000 1.047 109 V CA 0.969 63.326 62.300 0.095 0.000 1.035 109 V CB -0.319 31.575 31.823 0.119 0.000 0.658 109 V HN 0.174 nan 8.190 nan 0.000 0.452 110 I N 0.634 121.212 120.570 0.012 0.000 2.163 110 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 110 I C 2.187 178.152 176.117 -0.253 0.000 1.085 110 I CA 2.094 63.206 61.300 -0.312 0.000 1.347 110 I CB -0.580 37.225 38.000 -0.325 0.000 1.044 110 I HN 0.398 nan 8.210 nan 0.000 0.408 111 N N 0.065 118.694 118.700 -0.118 0.000 2.364 111 N HA -0.197 4.543 4.740 -0.000 0.000 0.183 111 N C 1.708 177.202 175.510 -0.027 0.000 1.022 111 N CA 0.563 53.584 53.050 -0.049 0.000 0.883 111 N CB -0.015 38.453 38.487 -0.032 0.000 0.965 111 N HN 0.432 nan 8.380 nan 0.000 0.438 112 Q N -0.664 119.121 119.800 -0.024 0.000 2.291 112 Q HA -0.030 4.310 4.340 -0.000 0.000 0.205 112 Q C 1.220 177.205 176.000 -0.025 0.000 0.970 112 Q CA 0.991 56.792 55.803 -0.004 0.000 0.876 112 Q CB 0.304 29.061 28.738 0.031 0.000 0.935 112 Q HN 0.307 nan 8.270 nan 0.000 0.455 113 T N -1.043 113.453 114.554 -0.098 0.000 3.038 113 T HA -0.018 4.332 4.350 -0.000 0.000 0.244 113 T C -0.068 174.406 174.700 -0.377 0.000 1.016 113 T CA -0.380 61.605 62.100 -0.192 0.000 1.098 113 T CB 0.143 68.867 68.868 -0.240 0.000 0.954 113 T HN 0.336 nan 8.240 nan 0.000 0.469 114 W N 4.595 125.568 121.300 -0.545 0.000 2.210 114 W HA 0.344 5.004 4.660 0.000 0.000 0.330 114 W C 0.003 176.367 176.519 -0.259 0.000 1.334 114 W CA 0.407 57.428 57.345 -0.541 0.000 1.227 114 W CB 0.425 29.633 29.460 -0.420 0.000 1.178 114 W HN 0.148 nan 8.180 nan 0.000 0.560 115 T N 1.353 115.351 114.554 -0.927 0.000 2.838 115 T HA 0.546 4.896 4.350 -0.000 0.000 0.292 115 T C 0.606 174.759 174.700 -0.913 0.000 1.113 115 T CA -0.116 61.613 62.100 -0.618 0.000 1.008 115 T CB 1.441 70.121 68.868 -0.313 0.000 1.259 115 T HN 0.467 nan 8.240 nan 0.000 0.520 116 A N -0.036 122.532 122.820 -0.420 0.000 2.178 116 A HA 0.210 4.530 4.320 -0.000 0.000 0.218 116 A C 1.638 178.977 177.584 -0.407 0.000 1.157 116 A CA 0.961 52.775 52.037 -0.372 0.000 0.689 116 A CB -0.757 18.104 19.000 -0.232 0.000 0.787 116 A HN 0.594 nan 8.150 nan 0.000 0.465 117 L N -2.690 118.304 121.223 -0.381 0.000 2.858 117 L HA 0.294 4.634 4.340 -0.000 0.000 0.251 117 L C 0.262 176.944 176.870 -0.314 0.000 1.149 117 L CA -0.330 54.337 54.840 -0.287 0.000 0.955 117 L CB -0.517 41.431 42.059 -0.185 0.000 1.289 117 L HN 0.443 nan 8.230 nan 0.000 0.542 118 Y N 1.297 121.199 120.300 -0.664 0.000 2.712 118 Y HA 0.026 4.575 4.550 -0.000 0.000 0.333 118 Y C 0.692 176.339 175.900 -0.423 0.000 1.225 118 Y CA -0.133 57.589 58.100 -0.630 0.000 1.499 118 Y CB 0.362 38.226 38.460 -0.993 0.000 1.288 118 Y HN 0.078 nan 8.280 nan 0.000 0.575 119 D N 5.799 125.859 120.400 -0.567 0.000 2.336 119 D HA -0.014 4.626 4.640 -0.000 0.000 0.249 119 D C 0.815 177.109 176.300 -0.009 0.000 1.213 119 D CA -0.115 53.737 54.000 -0.246 0.000 0.870 119 D CB 0.828 41.475 40.800 -0.256 0.000 1.076 119 D HN 0.735 nan 8.370 nan 0.000 0.483 120 L N 3.981 125.361 121.223 0.263 0.000 2.064 120 L HA -0.255 4.085 4.340 -0.000 0.000 0.216 120 L C 2.109 179.180 176.870 0.336 0.000 1.077 120 L CA 1.986 57.085 54.840 0.432 0.000 0.766 120 L CB -0.824 41.486 42.059 0.419 0.000 0.890 120 L HN 0.501 nan 8.230 nan 0.000 0.435 121 T N -1.034 113.658 114.554 0.229 0.000 2.803 121 T HA -0.187 4.163 4.350 -0.000 0.000 0.269 121 T C 1.629 176.461 174.700 0.220 0.000 1.052 121 T CA 1.730 63.978 62.100 0.246 0.000 1.136 121 T CB -0.523 68.472 68.868 0.213 0.000 0.864 121 T HN 0.513 nan 8.240 nan 0.000 0.467 122 N N 0.406 119.178 118.700 0.121 0.000 2.453 122 N HA 0.085 4.825 4.740 -0.000 0.000 0.183 122 N C 1.618 177.292 175.510 0.273 0.000 1.041 122 N CA 0.278 53.394 53.050 0.109 0.000 0.900 122 N CB -0.256 38.096 38.487 -0.225 0.000 0.961 122 N HN 0.356 nan 8.380 nan 0.000 0.443 123 I N -0.032 120.701 120.570 0.272 0.000 2.194 123 I HA -0.306 3.864 4.170 -0.000 0.000 0.246 123 I C 1.086 177.047 176.117 -0.259 0.000 1.093 123 I CA 1.497 62.804 61.300 0.012 0.000 1.355 123 I CB -0.155 37.655 38.000 -0.317 0.000 1.046 123 I HN 0.150 nan 8.210 nan 0.000 0.413 124 F N 0.040 120.019 119.950 0.049 0.000 2.446 124 F HA 0.006 4.533 4.527 -0.000 0.000 0.292 124 F C 2.511 178.417 175.800 0.176 0.000 1.096 124 F CA 0.534 58.518 58.000 -0.027 0.000 1.438 124 F CB -0.282 38.472 39.000 -0.409 0.000 1.107 124 F HN -0.056 nan 8.300 nan 0.000 0.546 125 E N -0.757 119.632 120.200 0.315 0.000 2.158 125 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 125 E C 1.907 178.677 176.600 0.283 0.000 0.982 125 E CA 1.356 57.974 56.400 0.363 0.000 0.823 125 E CB -0.018 29.878 29.700 0.326 0.000 0.766 125 E HN 0.321 nan 8.360 nan 0.000 0.468 126 S N -0.833 115.019 115.700 0.254 0.000 3.313 126 S HA 0.006 4.476 4.470 -0.000 0.000 0.247 126 S C 1.510 176.259 174.600 0.249 0.000 1.058 126 S CA -0.354 57.989 58.200 0.238 0.000 0.794 126 S CB -0.552 62.782 63.200 0.222 0.000 0.842 126 S HN 0.145 nan 8.310 nan 0.000 0.526 127 F N 3.187 123.215 119.950 0.129 0.000 2.046 127 F HA 0.112 4.639 4.527 -0.000 0.000 0.297 127 F C 1.855 177.639 175.800 -0.027 0.000 1.123 127 F CA 1.888 59.919 58.000 0.051 0.000 1.199 127 F CB -0.641 38.360 39.000 0.000 0.000 0.972 127 F HN 0.242 nan 8.300 nan 0.000 0.474 128 L N 0.029 121.084 121.223 -0.280 0.000 2.046 128 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 128 L C -0.461 176.316 176.870 -0.155 0.000 1.077 128 L CA 1.282 55.840 54.840 -0.469 0.000 0.747 128 L CB -2.027 39.646 42.059 -0.644 0.000 0.896 128 L HN 0.145 nan 8.230 nan 0.000 0.432 129 P HA -0.185 nan 4.420 nan 0.000 0.215 129 P C 1.475 178.821 177.300 0.076 0.000 1.153 129 P CA 1.294 64.519 63.100 0.207 0.000 0.853 129 P CB 0.066 31.921 31.700 0.259 0.000 0.788 130 Q N -1.336 118.494 119.800 0.050 0.000 2.123 130 Q HA -0.109 4.231 4.340 -0.000 0.000 0.199 130 Q C 2.020 178.027 176.000 0.012 0.000 0.966 130 Q CA 0.792 56.659 55.803 0.107 0.000 0.845 130 Q CB -0.701 28.122 28.738 0.143 0.000 0.907 130 Q HN 0.134 nan 8.270 nan 0.000 0.439 131 L N 0.070 121.151 121.223 -0.237 0.000 2.017 131 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 131 L C 1.756 178.561 176.870 -0.109 0.000 1.073 131 L CA 1.567 56.230 54.840 -0.296 0.000 0.745 131 L CB -0.404 41.234 42.059 -0.702 0.000 0.894 131 L HN 0.172 nan 8.230 nan 0.000 0.432 132 L N -0.290 120.800 121.223 -0.222 0.000 2.093 132 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 132 L C 2.604 179.514 176.870 0.066 0.000 1.085 132 L CA 1.855 56.586 54.840 -0.181 0.000 0.755 132 L CB -1.302 40.481 42.059 -0.461 0.000 0.904 132 L HN 0.348 nan 8.230 nan 0.000 0.435 133 A N -1.872 120.907 122.820 -0.069 0.000 1.897 133 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 133 A C 0.203 177.394 177.584 -0.656 0.000 1.181 133 A CA 1.046 52.870 52.037 -0.356 0.000 0.620 133 A CB -0.406 18.285 19.000 -0.514 0.000 0.821 133 A HN 0.360 nan 8.150 nan 0.000 0.443 134 Y N 0.182 120.527 120.300 0.076 0.000 2.681 134 Y HA 0.373 4.923 4.550 -0.000 0.000 0.347 134 Y C -2.600 173.257 175.900 -0.071 0.000 1.029 134 Y CA -3.436 54.678 58.100 0.024 0.000 1.279 134 Y CB 0.553 39.035 38.460 0.036 0.000 1.096 134 Y HN 0.140 nan 8.280 nan 0.000 0.580 135 P HA 0.049 nan 4.420 nan 0.000 0.272 135 P C -0.293 176.878 177.300 -0.215 0.000 1.240 135 P CA -0.320 62.611 63.100 -0.282 0.000 0.791 135 P CB 1.041 32.248 31.700 -0.823 0.000 0.978 136 N N 1.559 120.173 118.700 -0.144 0.000 2.609 136 N HA 0.179 4.919 4.740 -0.000 0.000 0.234 136 N C -1.863 173.564 175.510 -0.138 0.000 1.001 136 N CA -2.513 50.478 53.050 -0.098 0.000 0.926 136 N CB 0.440 38.905 38.487 -0.037 0.000 1.130 136 N HN 0.155 nan 8.380 nan 0.000 0.510 137 P HA 0.089 nan 4.420 nan 0.000 0.245 137 P C -0.069 177.187 177.300 -0.072 0.000 1.212 137 P CA 0.230 63.248 63.100 -0.138 0.000 0.774 137 P CB 0.302 31.963 31.700 -0.066 0.000 0.999 138 I N 1.200 121.740 120.570 -0.049 0.000 2.342 138 I HA 0.178 4.348 4.170 -0.000 0.000 0.291 138 I C 0.784 176.883 176.117 -0.030 0.000 1.010 138 I CA -0.178 61.104 61.300 -0.030 0.000 1.308 138 I CB -0.437 37.553 38.000 -0.016 0.000 1.400 138 I HN -0.056 nan 8.210 nan 0.000 0.488 139 D N 4.211 124.597 120.400 -0.024 0.000 2.716 139 D HA -0.104 4.536 4.640 -0.000 0.000 0.239 139 D C -2.128 174.153 176.300 -0.032 0.000 1.125 139 D CA 0.152 54.139 54.000 -0.022 0.000 0.681 139 D CB -0.327 40.463 40.800 -0.016 0.000 1.070 139 D HN 0.381 nan 8.370 nan 0.000 0.432 140 P HA 0.151 nan 4.420 nan 0.000 0.276 140 P C 1.356 178.626 177.300 -0.049 0.000 1.244 140 P CA -0.550 62.513 63.100 -0.061 0.000 0.801 140 P CB 0.741 32.390 31.700 -0.085 0.000 1.006 141 L N -0.307 120.884 121.223 -0.054 0.000 2.477 141 L HA 0.129 4.468 4.340 -0.000 0.000 0.220 141 L C 1.023 177.860 176.870 -0.055 0.000 1.106 141 L CA 0.706 55.519 54.840 -0.045 0.000 0.851 141 L CB -0.324 41.710 42.059 -0.042 0.000 0.994 141 L HN 0.426 nan 8.230 nan 0.000 0.462 142 N N 0.434 119.078 118.700 -0.093 0.000 2.696 142 N HA 0.171 4.911 4.740 -0.000 0.000 0.246 142 N C 0.793 176.228 175.510 -0.125 0.000 1.057 142 N CA -0.018 52.958 53.050 -0.123 0.000 0.867 142 N CB 1.660 40.011 38.487 -0.228 0.000 1.141 142 N HN 0.033 nan 8.380 nan 0.000 0.517 143 G N 1.904 110.671 108.800 -0.056 0.000 2.418 143 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 143 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 143 G C 1.090 175.987 174.900 -0.004 0.000 1.158 143 G CA 0.654 45.739 45.100 -0.026 0.000 0.771 143 G HN 0.569 nan 8.290 nan 0.000 0.545 144 D N 0.989 121.405 120.400 0.026 0.000 2.092 144 D HA -0.065 4.575 4.640 -0.000 0.000 0.193 144 D C 2.751 179.108 176.300 0.095 0.000 0.994 144 D CA 1.659 55.727 54.000 0.114 0.000 0.828 144 D CB -0.478 40.460 40.800 0.231 0.000 0.963 144 D HN 0.234 nan 8.370 nan 0.000 0.450 145 A N 0.403 123.085 122.820 -0.229 0.000 1.902 145 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 145 A C 2.375 179.897 177.584 -0.104 0.000 1.181 145 A CA 2.417 54.201 52.037 -0.422 0.000 0.623 145 A CB -1.028 17.335 19.000 -1.061 0.000 0.818 145 A HN 0.326 nan 8.150 nan 0.000 0.443 146 A N -0.080 122.654 122.820 -0.143 0.000 1.877 146 A HA 0.145 4.465 4.320 -0.000 0.000 0.216 146 A C 2.527 180.083 177.584 -0.047 0.000 1.186 146 A CA 2.181 54.148 52.037 -0.117 0.000 0.620 146 A CB -1.076 17.860 19.000 -0.107 0.000 0.822 146 A HN 1.065 nan 8.150 nan 0.000 0.443 147 A N -0.701 122.123 122.820 0.008 0.000 1.877 147 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 147 A C 2.296 179.920 177.584 0.066 0.000 1.186 147 A CA 1.879 53.955 52.037 0.065 0.000 0.620 147 A CB -0.538 18.537 19.000 0.125 0.000 0.822 147 A HN 0.529 nan 8.150 nan 0.000 0.443 148 M N -2.402 117.270 119.600 0.120 0.000 2.086 148 M HA -0.133 4.346 4.480 -0.000 0.000 0.261 148 M C 2.246 178.549 176.300 0.005 0.000 1.067 148 M CA 1.905 57.301 55.300 0.160 0.000 1.116 148 M CB -0.489 32.334 32.600 0.372 0.000 1.348 148 M HN 0.612 nan 8.290 nan 0.000 0.407 149 Y N 1.255 121.342 120.300 -0.354 0.000 2.114 149 Y HA -0.277 4.273 4.550 -0.000 0.000 0.282 149 Y C 1.887 177.523 175.900 -0.440 0.000 1.165 149 Y CA 1.902 59.536 58.100 -0.777 0.000 1.148 149 Y CB -0.343 37.570 38.460 -0.912 0.000 0.972 149 Y HN 0.113 nan 8.280 nan 0.000 0.504 150 L N -1.708 119.273 121.223 -0.404 0.000 2.209 150 L HA -0.132 4.207 4.340 -0.000 0.000 0.207 150 L C 1.956 178.491 176.870 -0.559 0.000 1.094 150 L CA 0.942 55.440 54.840 -0.570 0.000 0.790 150 L CB -0.325 41.338 42.059 -0.661 0.000 0.932 150 L HN 0.317 nan 8.230 nan 0.000 0.447 151 H N -1.008 117.998 119.070 -0.106 0.000 2.788 151 H HA 0.287 4.843 4.556 -0.000 0.000 0.262 151 H C 0.502 175.801 175.328 -0.048 0.000 0.968 151 H CA 0.166 56.175 56.048 -0.064 0.000 1.218 151 H CB 0.737 30.482 29.762 -0.029 0.000 1.443 151 H HN 0.151 nan 8.280 nan 0.000 0.478 152 R N 1.534 122.070 120.500 0.061 0.000 2.738 152 R HA 0.177 4.517 4.340 -0.000 0.000 0.280 152 R C -2.079 174.252 176.300 0.052 0.000 1.456 152 R CA -1.272 54.864 56.100 0.060 0.000 1.612 152 R CB 1.285 31.639 30.300 0.090 0.000 1.286 152 R HN 0.093 nan 8.270 nan 0.000 0.660 153 P HA -0.223 nan 4.420 nan 0.000 0.217 153 P C 0.502 177.862 177.300 0.100 0.000 1.148 153 P CA 1.436 64.536 63.100 -0.001 0.000 0.828 153 P CB 0.445 32.086 31.700 -0.099 0.000 0.783 154 E N 0.098 120.333 120.200 0.058 0.000 2.072 154 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 154 E C 2.149 178.781 176.600 0.054 0.000 0.985 154 E CA 0.824 57.253 56.400 0.050 0.000 0.801 154 E CB -0.287 29.428 29.700 0.026 0.000 0.750 154 E HN 0.428 nan 8.360 nan 0.000 0.452 155 E N 0.232 120.472 120.200 0.067 0.000 2.077 155 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 155 E C 1.863 178.512 176.600 0.082 0.000 0.989 155 E CA 0.924 57.358 56.400 0.057 0.000 0.800 155 E CB -0.183 29.558 29.700 0.068 0.000 0.746 155 E HN 0.254 nan 8.360 nan 0.000 0.452 156 Y N 2.078 122.397 120.300 0.031 0.000 2.053 156 Y HA -0.317 4.233 4.550 -0.000 0.000 0.277 156 Y C 1.974 177.886 175.900 0.020 0.000 1.159 156 Y CA 1.991 60.145 58.100 0.088 0.000 1.125 156 Y CB -0.050 38.480 38.460 0.116 0.000 0.969 156 Y HN -0.155 nan 8.280 nan 0.000 0.492 157 K N -0.593 119.830 120.400 0.039 0.000 2.032 157 K HA -0.284 4.036 4.320 -0.000 0.000 0.209 157 K C 2.197 178.711 176.600 -0.143 0.000 1.048 157 K CA 1.748 57.971 56.287 -0.108 0.000 0.927 157 K CB -0.324 32.177 32.500 0.002 0.000 0.712 157 K HN 0.284 nan 8.250 nan 0.000 0.441 158 Q N 1.823 121.574 119.800 -0.083 0.000 2.084 158 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 158 Q C 1.858 177.776 176.000 -0.136 0.000 0.978 158 Q CA 1.795 57.548 55.803 -0.082 0.000 0.844 158 Q CB -0.085 28.624 28.738 -0.048 0.000 0.898 158 Q HN 0.109 nan 8.270 nan 0.000 0.426 159 K N -0.223 120.045 120.400 -0.221 0.000 2.063 159 K HA -0.099 4.221 4.320 -0.000 0.000 0.208 159 K C 1.868 178.214 176.600 -0.424 0.000 1.048 159 K CA 1.595 57.634 56.287 -0.413 0.000 0.928 159 K CB -0.334 31.717 32.500 -0.748 0.000 0.713 159 K HN 0.350 nan 8.250 nan 0.000 0.442 160 I N 0.639 120.985 120.570 -0.374 0.000 2.202 160 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 160 I C 2.067 178.156 176.117 -0.047 0.000 1.091 160 I CA 1.032 62.185 61.300 -0.246 0.000 1.368 160 I CB -0.184 37.509 38.000 -0.511 0.000 1.058 160 I HN 0.091 nan 8.210 nan 0.000 0.410 161 K N 0.915 121.269 120.400 -0.078 0.000 2.063 161 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 161 K C 1.901 178.520 176.600 0.031 0.000 1.048 161 K CA 1.614 57.894 56.287 -0.012 0.000 0.928 161 K CB -0.508 31.973 32.500 -0.032 0.000 0.713 161 K HN 0.480 nan 8.250 nan 0.000 0.442 162 E N -0.444 119.776 120.200 0.034 0.000 2.077 162 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 162 E C 2.050 178.747 176.600 0.161 0.000 0.989 162 E CA 0.999 57.439 56.400 0.066 0.000 0.800 162 E CB -0.241 29.497 29.700 0.064 0.000 0.746 162 E HN 0.247 nan 8.360 nan 0.000 0.452 163 Y N 0.728 121.049 120.300 0.035 0.000 2.224 163 Y HA -0.165 4.385 4.550 -0.000 0.000 0.289 163 Y C 2.071 178.100 175.900 0.215 0.000 1.146 163 Y CA 0.661 58.901 58.100 0.234 0.000 1.182 163 Y CB -0.304 38.344 38.460 0.314 0.000 0.983 163 Y HN 0.053 nan 8.280 nan 0.000 0.524 164 I N -0.588 120.151 120.570 0.281 0.000 2.179 164 I HA -0.322 3.848 4.170 -0.000 0.000 0.242 164 I C 2.305 178.418 176.117 -0.007 0.000 1.088 164 I CA 1.184 62.552 61.300 0.114 0.000 1.357 164 I CB -0.292 37.758 38.000 0.085 0.000 1.051 164 I HN 0.177 nan 8.210 nan 0.000 0.409 165 Q N 0.503 120.291 119.800 -0.020 0.000 2.119 165 Q HA -0.201 4.139 4.340 -0.000 0.000 0.201 165 Q C 2.150 178.054 176.000 -0.160 0.000 0.972 165 Q CA 1.434 57.190 55.803 -0.078 0.000 0.847 165 Q CB -0.259 28.439 28.738 -0.065 0.000 0.903 165 Q HN 0.476 nan 8.270 nan 0.000 0.433 166 K N -0.868 119.369 120.400 -0.271 0.000 2.116 166 K HA -0.077 4.243 4.320 -0.000 0.000 0.203 166 K C 0.966 177.194 176.600 -0.620 0.000 1.052 166 K CA 0.926 56.858 56.287 -0.591 0.000 0.952 166 K CB 0.292 32.151 32.500 -1.068 0.000 0.729 166 K HN 0.161 nan 8.250 nan 0.000 0.446 167 Y N -2.387 117.874 120.300 -0.066 0.000 2.425 167 Y HA 0.354 4.904 4.550 -0.000 0.000 0.261 167 Y C 0.459 176.299 175.900 -0.101 0.000 1.084 167 Y CA -0.337 57.730 58.100 -0.055 0.000 1.248 167 Y CB 1.198 39.651 38.460 -0.012 0.000 1.270 167 Y HN -0.082 nan 8.280 nan 0.000 0.524 168 A N 0.738 123.524 122.820 -0.057 0.000 2.806 168 A HA 0.487 4.807 4.320 -0.000 0.000 0.266 168 A C 0.132 177.515 177.584 -0.336 0.000 0.926 168 A CA -0.033 51.781 52.037 -0.371 0.000 1.068 168 A CB -0.743 17.709 19.000 -0.913 0.000 1.189 168 A HN 0.123 nan 8.150 nan 0.000 0.481 169 T N -3.679 110.769 114.554 -0.177 0.000 2.942 169 T HA 0.469 4.819 4.350 -0.000 0.000 0.289 169 T C 0.622 175.270 174.700 -0.087 0.000 1.044 169 T CA -0.485 61.541 62.100 -0.123 0.000 1.023 169 T CB 1.319 70.138 68.868 -0.082 0.000 1.123 169 T HN 0.086 nan 8.240 nan 0.000 0.512 170 E N 0.932 121.102 120.200 -0.049 0.000 2.070 170 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 170 E C 1.798 178.383 176.600 -0.024 0.000 1.004 170 E CA 1.580 57.967 56.400 -0.022 0.000 0.805 170 E CB -0.274 29.429 29.700 0.005 0.000 0.744 170 E HN 0.847 nan 8.360 nan 0.000 0.451 171 E N 0.373 120.555 120.200 -0.029 0.000 2.048 171 E HA -0.243 4.107 4.350 -0.000 0.000 0.202 171 E C 2.027 178.608 176.600 -0.032 0.000 1.021 171 E CA 1.416 57.798 56.400 -0.029 0.000 0.825 171 E CB -0.133 29.546 29.700 -0.036 0.000 0.756 171 E HN 0.244 nan 8.360 nan 0.000 0.454 172 A N 0.671 123.465 122.820 -0.044 0.000 1.933 172 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 172 A C 2.163 179.741 177.584 -0.011 0.000 1.175 172 A CA 1.103 53.117 52.037 -0.038 0.000 0.628 172 A CB -0.542 18.425 19.000 -0.054 0.000 0.814 172 A HN 0.203 nan 8.150 nan 0.000 0.444 173 L N -0.245 120.968 121.223 -0.016 0.000 2.156 173 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 173 L C 1.566 178.438 176.870 0.003 0.000 1.095 173 L CA 1.058 55.897 54.840 -0.002 0.000 0.770 173 L CB -0.386 41.665 42.059 -0.014 0.000 0.914 173 L HN 0.511 nan 8.230 nan 0.000 0.439 174 K N 0.000 120.398 120.400 -0.003 0.000 2.780 174 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 174 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 174 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543