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 2ao2_1_A DATA FIRST_RESID 35 DATA SEQUENCE GTSQLAELVD AAAERLEVAD PVAAFKWRAQ LPIEDSGRVE QQLAKLGEDA DATA SEQUENCE RSQHIDPDYV TRVFDDQIRA TEAIEYSRFS DWKLNPASAP PEPPDLSASR DATA SEQUENCE SAIDSLNNRM LSQIWSHWSL LSAPScAAQL DRAKRDIVRS RHLDSLYQRA DATA SEQUENCE LTTATQSYcQ ALPPA 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 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 35 G C 0.000 174.896 174.900 -0.006 0.000 0.946 35 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 36 T N 0.395 114.946 114.554 -0.005 0.000 3.032 36 T HA 0.499 4.849 4.350 0.000 0.000 0.312 36 T C -0.249 174.443 174.700 -0.014 0.000 1.078 36 T CA -0.360 61.735 62.100 -0.008 0.000 1.028 36 T CB 1.875 70.742 68.868 -0.002 0.000 1.091 36 T HN 0.279 nan 8.240 nan 0.000 0.457 37 S N 2.057 117.743 115.700 -0.023 0.000 2.533 37 S HA 0.045 4.515 4.470 0.000 0.000 0.282 37 S C 1.483 176.046 174.600 -0.061 0.000 1.304 37 S CA -0.341 57.837 58.200 -0.037 0.000 1.063 37 S CB 0.594 63.771 63.200 -0.037 0.000 0.881 37 S HN 0.595 nan 8.310 nan 0.000 0.493 38 Q N 3.430 123.180 119.800 -0.083 0.000 2.297 38 Q HA -0.054 4.286 4.340 0.000 0.000 0.208 38 Q C 1.265 177.043 176.000 -0.371 0.000 0.981 38 Q CA 1.271 56.969 55.803 -0.175 0.000 0.876 38 Q CB -0.191 28.471 28.738 -0.127 0.000 0.921 38 Q HN 0.743 nan 8.270 nan 0.000 0.446 39 L N -0.416 120.675 121.223 -0.220 0.000 2.629 39 L HA 0.159 4.499 4.340 0.000 0.000 0.230 39 L C 1.963 178.787 176.870 -0.076 0.000 1.151 39 L CA -0.036 54.699 54.840 -0.176 0.000 0.924 39 L CB -0.319 41.705 42.059 -0.060 0.000 1.137 39 L HN 0.005 nan 8.230 nan 0.000 0.457 40 A N 0.486 123.265 122.820 -0.068 0.000 1.902 40 A HA -0.191 4.129 4.320 0.000 0.000 0.217 40 A C 2.200 179.786 177.584 0.002 0.000 1.181 40 A CA 1.459 53.483 52.037 -0.021 0.000 0.623 40 A CB -0.174 18.816 19.000 -0.017 0.000 0.818 40 A HN 0.430 nan 8.150 nan 0.000 0.443 41 E N -0.847 119.353 120.200 0.001 0.000 2.072 41 E HA -0.171 4.179 4.350 0.000 0.000 0.191 41 E C 1.975 178.610 176.600 0.060 0.000 0.985 41 E CA 1.159 57.583 56.400 0.040 0.000 0.801 41 E CB -0.241 29.500 29.700 0.069 0.000 0.750 41 E HN 0.495 nan 8.360 nan 0.000 0.452 42 L N 0.719 121.973 121.223 0.052 0.000 2.012 42 L HA -0.161 4.179 4.340 0.000 0.000 0.210 42 L C 2.172 179.115 176.870 0.121 0.000 1.073 42 L CA 1.523 56.412 54.840 0.081 0.000 0.748 42 L CB -0.374 41.712 42.059 0.045 0.000 0.891 42 L HN -0.063 nan 8.230 nan 0.000 0.431 43 V N -0.354 119.631 119.914 0.119 0.000 2.548 43 V HA -0.203 3.917 4.120 0.000 0.000 0.249 43 V C 2.256 178.390 176.094 0.066 0.000 1.055 43 V CA 1.603 63.972 62.300 0.114 0.000 1.065 43 V CB -0.666 31.199 31.823 0.069 0.000 0.681 43 V HN 0.503 nan 8.190 nan 0.000 0.462 44 D N 0.607 121.039 120.400 0.053 0.000 2.117 44 D HA -0.118 4.522 4.640 0.000 0.000 0.198 44 D C 2.165 178.498 176.300 0.055 0.000 0.982 44 D CA 1.490 55.516 54.000 0.043 0.000 0.828 44 D CB -0.069 40.752 40.800 0.036 0.000 0.967 44 D HN 0.346 nan 8.370 nan 0.000 0.464 45 A N 0.540 123.401 122.820 0.069 0.000 1.877 45 A HA 0.005 4.325 4.320 0.000 0.000 0.216 45 A C 2.375 180.005 177.584 0.077 0.000 1.186 45 A CA 2.321 54.404 52.037 0.077 0.000 0.620 45 A CB -1.073 17.983 19.000 0.093 0.000 0.822 45 A HN 0.302 nan 8.150 nan 0.000 0.443 46 A N -0.220 122.647 122.820 0.078 0.000 1.902 46 A HA 0.168 4.488 4.320 0.000 0.000 0.217 46 A C 2.503 180.121 177.584 0.056 0.000 1.181 46 A CA 2.096 54.170 52.037 0.060 0.000 0.623 46 A CB -0.995 18.054 19.000 0.082 0.000 0.818 46 A HN 1.056 nan 8.150 nan 0.000 0.443 47 A N -0.346 122.510 122.820 0.060 0.000 1.902 47 A HA -0.183 4.138 4.320 0.000 0.000 0.217 47 A C 2.021 179.655 177.584 0.083 0.000 1.181 47 A CA 1.827 53.908 52.037 0.074 0.000 0.623 47 A CB -0.562 18.470 19.000 0.052 0.000 0.818 47 A HN 0.672 nan 8.150 nan 0.000 0.443 48 E N -0.451 119.787 120.200 0.064 0.000 2.110 48 E HA -0.231 4.119 4.350 0.000 0.000 0.193 48 E C 2.277 178.924 176.600 0.079 0.000 0.988 48 E CA 1.200 57.636 56.400 0.060 0.000 0.804 48 E CB -0.138 29.594 29.700 0.053 0.000 0.745 48 E HN 0.571 nan 8.360 nan 0.000 0.458 49 R N 0.207 120.757 120.500 0.084 0.000 2.092 49 R HA -0.089 4.251 4.340 0.000 0.000 0.231 49 R C 2.488 178.849 176.300 0.102 0.000 1.119 49 R CA 0.925 57.079 56.100 0.089 0.000 0.970 49 R CB -0.172 30.182 30.300 0.089 0.000 0.864 49 R HN 0.270 nan 8.270 nan 0.000 0.440 50 L N 0.541 121.835 121.223 0.117 0.000 2.079 50 L HA -0.197 4.143 4.340 0.000 0.000 0.210 50 L C 2.112 179.163 176.870 0.301 0.000 1.081 50 L CA 1.602 56.540 54.840 0.163 0.000 0.752 50 L CB -0.373 41.801 42.059 0.191 0.000 0.896 50 L HN 0.293 nan 8.230 nan 0.000 0.433 51 E N -0.538 119.835 120.200 0.287 0.000 2.268 51 E HA -0.145 4.205 4.350 0.000 0.000 0.195 51 E C 2.154 178.862 176.600 0.180 0.000 0.995 51 E CA 0.744 57.287 56.400 0.238 0.000 0.836 51 E CB 0.076 29.794 29.700 0.031 0.000 0.763 51 E HN 0.313 nan 8.360 nan 0.000 0.491 52 V N 1.289 121.285 119.914 0.138 0.000 2.720 52 V HA -0.267 3.853 4.120 0.000 0.000 0.256 52 V C 2.327 178.497 176.094 0.127 0.000 1.082 52 V CA 1.466 63.833 62.300 0.112 0.000 1.101 52 V CB -0.769 31.104 31.823 0.083 0.000 0.693 52 V HN 0.302 nan 8.190 nan 0.000 0.479 53 A N -0.099 122.804 122.820 0.138 0.000 1.997 53 A HA -0.312 4.009 4.320 0.000 0.000 0.221 53 A C 2.097 179.779 177.584 0.162 0.000 1.172 53 A CA 2.233 54.336 52.037 0.111 0.000 0.645 53 A CB -0.507 18.523 19.000 0.050 0.000 0.813 53 A HN 0.550 nan 8.150 nan 0.000 0.454 54 D N -0.704 119.828 120.400 0.218 0.000 2.077 54 D HA -0.086 4.554 4.640 0.000 0.000 0.196 54 D C -0.350 176.114 176.300 0.274 0.000 0.986 54 D CA 1.834 55.989 54.000 0.257 0.000 0.829 54 D CB -1.183 39.766 40.800 0.248 0.000 0.983 54 D HN 0.348 nan 8.370 nan 0.000 0.453 55 P HA -0.072 nan 4.420 nan 0.000 0.218 55 P C 1.897 179.341 177.300 0.240 0.000 1.149 55 P CA 0.743 63.964 63.100 0.202 0.000 0.817 55 P CB 0.114 31.897 31.700 0.138 0.000 0.785 56 V N 1.200 121.235 119.914 0.201 0.000 2.261 56 V HA -0.234 3.886 4.120 0.000 0.000 0.246 56 V C 2.885 179.172 176.094 0.322 0.000 1.047 56 V CA 2.385 64.806 62.300 0.203 0.000 1.015 56 V CB -1.751 30.139 31.823 0.111 0.000 0.642 56 V HN 0.110 nan 8.190 nan 0.000 0.446 57 A N -0.066 122.959 122.820 0.343 0.000 1.940 57 A HA -0.152 4.168 4.320 0.000 0.000 0.219 57 A C 2.404 180.467 177.584 0.797 0.000 1.176 57 A CA 2.244 54.612 52.037 0.551 0.000 0.631 57 A CB -0.798 18.464 19.000 0.436 0.000 0.814 57 A HN 0.594 nan 8.150 nan 0.000 0.446 58 A N -1.392 121.786 122.820 0.597 0.000 1.902 58 A HA -0.027 4.293 4.320 0.000 0.000 0.217 58 A C 2.068 179.808 177.584 0.261 0.000 1.181 58 A CA 1.499 53.697 52.037 0.268 0.000 0.623 58 A CB -0.687 18.376 19.000 0.105 0.000 0.818 58 A HN 0.634 nan 8.150 nan 0.000 0.443 59 F N 0.696 120.762 119.950 0.193 0.000 2.075 59 F HA -0.162 4.366 4.527 0.000 0.000 0.297 59 F C 2.252 178.171 175.800 0.199 0.000 1.113 59 F CA 2.195 60.286 58.000 0.152 0.000 1.218 59 F CB -0.079 38.991 39.000 0.117 0.000 0.984 59 F HN 0.101 nan 8.300 nan 0.000 0.472 60 K N -0.259 120.463 120.400 0.537 0.000 2.097 60 K HA -0.257 4.063 4.320 0.000 0.000 0.206 60 K C 2.114 178.972 176.600 0.430 0.000 1.049 60 K CA 1.547 58.115 56.287 0.467 0.000 0.933 60 K CB -0.747 32.033 32.500 0.467 0.000 0.717 60 K HN 0.525 nan 8.250 nan 0.000 0.442 61 W N 2.553 124.022 121.300 0.281 0.000 2.333 61 W HA -0.229 4.431 4.660 0.000 0.000 0.316 61 W C 1.941 178.388 176.519 -0.119 0.000 1.215 61 W CA 1.551 58.862 57.345 -0.057 0.000 1.278 61 W CB -0.222 29.112 29.460 -0.210 0.000 1.154 61 W HN 0.043 nan 8.180 nan 0.000 0.486 62 R N 0.498 121.014 120.500 0.026 0.000 2.090 62 R HA -0.079 4.262 4.340 0.000 0.000 0.228 62 R C 2.152 178.311 176.300 -0.235 0.000 1.110 62 R CA 1.591 57.603 56.100 -0.146 0.000 0.973 62 R CB -0.548 29.642 30.300 -0.184 0.000 0.869 62 R HN 0.085 nan 8.270 nan 0.000 0.440 63 A N 0.483 123.153 122.820 -0.250 0.000 2.251 63 A HA 0.017 4.337 4.320 0.000 0.000 0.209 63 A C 0.141 177.681 177.584 -0.073 0.000 1.187 63 A CA 0.119 52.042 52.037 -0.190 0.000 0.823 63 A CB 0.015 18.900 19.000 -0.192 0.000 0.846 63 A HN 0.528 nan 8.150 nan 0.000 0.486 64 Q N -1.014 118.736 119.800 -0.085 0.000 2.451 64 Q HA -0.179 4.161 4.340 0.000 0.000 0.305 64 Q C -0.761 175.267 176.000 0.046 0.000 1.345 64 Q CA 0.597 56.369 55.803 -0.052 0.000 0.854 64 Q CB -2.093 26.591 28.738 -0.090 0.000 1.162 64 Q HN 0.654 nan 8.270 nan 0.000 0.440 65 L N 1.280 122.578 121.223 0.125 0.000 2.343 65 L HA 0.571 4.911 4.340 0.000 0.000 0.275 65 L C -1.458 175.505 176.870 0.155 0.000 1.056 65 L CA -2.325 52.601 54.840 0.143 0.000 0.804 65 L CB 0.519 42.689 42.059 0.185 0.000 1.203 65 L HN -0.015 nan 8.230 nan 0.000 0.440 66 P HA 0.138 nan 4.420 nan 0.000 0.272 66 P C 0.703 177.975 177.300 -0.046 0.000 1.223 66 P CA -0.191 62.932 63.100 0.039 0.000 0.784 66 P CB 1.380 33.097 31.700 0.029 0.000 0.923 67 I N 0.137 120.582 120.570 -0.207 0.000 2.233 67 I HA -0.101 4.069 4.170 0.000 0.000 0.243 67 I C 1.097 177.074 176.117 -0.233 0.000 1.093 67 I CA 1.420 62.497 61.300 -0.370 0.000 1.380 67 I CB -0.154 37.339 38.000 -0.844 0.000 1.067 67 I HN 0.371 nan 8.210 nan 0.000 0.413 68 E N 1.446 121.552 120.200 -0.156 0.000 2.133 68 E HA 0.148 4.498 4.350 0.000 0.000 0.274 68 E C -0.905 175.684 176.600 -0.017 0.000 0.930 68 E CA -0.275 56.088 56.400 -0.062 0.000 0.770 68 E CB 1.437 31.145 29.700 0.013 0.000 1.104 68 E HN 0.012 nan 8.360 nan 0.000 0.403 69 D N 2.168 122.562 120.400 -0.009 0.000 2.462 69 D HA 0.059 4.699 4.640 0.000 0.000 0.245 69 D C 0.699 177.005 176.300 0.009 0.000 1.122 69 D CA -0.347 53.657 54.000 0.007 0.000 0.864 69 D CB 1.313 42.118 40.800 0.009 0.000 1.098 69 D HN 0.391 nan 8.370 nan 0.000 0.541 70 S N 1.794 117.503 115.700 0.014 0.000 2.428 70 S HA -0.032 4.438 4.470 0.000 0.000 0.230 70 S C 2.036 176.644 174.600 0.012 0.000 1.014 70 S CA 0.777 58.986 58.200 0.015 0.000 0.957 70 S CB -0.164 63.047 63.200 0.018 0.000 0.784 70 S HN 0.462 nan 8.310 nan 0.000 0.499 71 G N 2.441 111.248 108.800 0.011 0.000 2.446 71 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 71 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 71 G C 1.750 176.654 174.900 0.007 0.000 1.168 71 G CA 0.490 45.595 45.100 0.009 0.000 0.771 71 G HN 0.366 nan 8.290 nan 0.000 0.551 72 R N -0.060 120.444 120.500 0.007 0.000 2.075 72 R HA 0.007 4.347 4.340 0.000 0.000 0.232 72 R C 2.774 179.076 176.300 0.004 0.000 1.126 72 R CA 0.970 57.073 56.100 0.004 0.000 0.963 72 R CB -0.985 29.317 30.300 0.004 0.000 0.858 72 R HN 0.355 nan 8.270 nan 0.000 0.435 73 V N 1.119 121.037 119.914 0.008 0.000 2.343 73 V HA -0.243 3.877 4.120 0.000 0.000 0.247 73 V C 2.359 178.461 176.094 0.013 0.000 1.051 73 V CA 1.926 64.234 62.300 0.013 0.000 1.036 73 V CB -0.478 31.355 31.823 0.016 0.000 0.654 73 V HN 0.364 nan 8.190 nan 0.000 0.451 74 E N -0.269 119.937 120.200 0.010 0.000 2.058 74 E HA -0.302 4.048 4.350 0.000 0.000 0.194 74 E C 2.325 178.925 176.600 0.000 0.000 0.997 74 E CA 1.811 58.216 56.400 0.008 0.000 0.801 74 E CB -0.108 29.597 29.700 0.007 0.000 0.746 74 E HN 0.660 nan 8.360 nan 0.000 0.450 75 Q N -0.106 119.693 119.800 -0.003 0.000 2.050 75 Q HA -0.235 4.105 4.340 0.000 0.000 0.202 75 Q C 2.336 178.325 176.000 -0.018 0.000 0.980 75 Q CA 1.833 57.630 55.803 -0.010 0.000 0.840 75 Q CB -0.058 28.675 28.738 -0.009 0.000 0.898 75 Q HN 0.350 nan 8.270 nan 0.000 0.424 76 Q N 0.168 119.960 119.800 -0.013 0.000 2.061 76 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 76 Q C 2.139 178.116 176.000 -0.038 0.000 0.984 76 Q CA 1.311 57.101 55.803 -0.022 0.000 0.846 76 Q CB -0.143 28.595 28.738 -0.001 0.000 0.902 76 Q HN 0.378 nan 8.270 nan 0.000 0.421 77 L N -0.177 121.036 121.223 -0.015 0.000 2.093 77 L HA -0.161 4.180 4.340 0.000 0.000 0.208 77 L C 2.475 179.324 176.870 -0.035 0.000 1.085 77 L CA 0.880 55.709 54.840 -0.018 0.000 0.755 77 L CB -0.583 41.486 42.059 0.017 0.000 0.904 77 L HN 0.224 nan 8.230 nan 0.000 0.435 78 A N 0.028 122.832 122.820 -0.027 0.000 1.930 78 A HA -0.229 4.091 4.320 0.000 0.000 0.217 78 A C 2.403 179.959 177.584 -0.047 0.000 1.175 78 A CA 1.745 53.765 52.037 -0.029 0.000 0.627 78 A CB -0.378 18.610 19.000 -0.020 0.000 0.815 78 A HN 0.301 nan 8.150 nan 0.000 0.443 79 K N -0.340 120.026 120.400 -0.056 0.000 2.057 79 K HA -0.053 4.267 4.320 0.000 0.000 0.207 79 K C 1.838 178.374 176.600 -0.106 0.000 1.049 79 K CA 1.277 57.522 56.287 -0.071 0.000 0.931 79 K CB -0.308 32.153 32.500 -0.066 0.000 0.714 79 K HN 0.463 nan 8.250 nan 0.000 0.440 80 L N -0.048 121.087 121.223 -0.147 0.000 2.079 80 L HA -0.142 4.198 4.340 0.000 0.000 0.210 80 L C 2.493 179.264 176.870 -0.164 0.000 1.081 80 L CA 1.423 56.119 54.840 -0.240 0.000 0.752 80 L CB -0.639 41.172 42.059 -0.414 0.000 0.896 80 L HN 0.421 nan 8.230 nan 0.000 0.433 81 G N -0.801 107.941 108.800 -0.097 0.000 2.418 81 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 81 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 81 G C 1.484 176.348 174.900 -0.060 0.000 1.158 81 G CA 0.339 45.407 45.100 -0.053 0.000 0.771 81 G HN 0.242 nan 8.290 nan 0.000 0.545 82 E N 1.146 121.305 120.200 -0.068 0.000 2.072 82 E HA -0.090 4.260 4.350 0.000 0.000 0.191 82 E C 2.246 178.792 176.600 -0.090 0.000 0.985 82 E CA 1.018 57.375 56.400 -0.072 0.000 0.801 82 E CB -0.310 29.352 29.700 -0.064 0.000 0.750 82 E HN 0.329 nan 8.360 nan 0.000 0.452 83 D N 0.849 121.189 120.400 -0.100 0.000 2.104 83 D HA -0.135 4.505 4.640 0.000 0.000 0.194 83 D C 1.872 178.110 176.300 -0.103 0.000 0.994 83 D CA 1.572 55.508 54.000 -0.107 0.000 0.830 83 D CB -0.380 40.348 40.800 -0.120 0.000 0.959 83 D HN 0.155 nan 8.370 nan 0.000 0.452 84 A N 1.194 123.962 122.820 -0.086 0.000 1.892 84 A HA -0.240 4.080 4.320 0.000 0.000 0.218 84 A C 2.200 179.732 177.584 -0.088 0.000 1.188 84 A CA 1.625 53.632 52.037 -0.049 0.000 0.631 84 A CB -0.537 18.464 19.000 0.000 0.000 0.822 84 A HN 0.136 nan 8.150 nan 0.000 0.447 85 R N -0.010 120.428 120.500 -0.104 0.000 2.081 85 R HA -0.125 4.216 4.340 0.000 0.000 0.235 85 R C 2.612 178.749 176.300 -0.272 0.000 1.131 85 R CA 1.752 57.763 56.100 -0.149 0.000 0.960 85 R CB -0.435 29.799 30.300 -0.109 0.000 0.856 85 R HN 0.747 nan 8.270 nan 0.000 0.436 86 S N 0.366 115.926 115.700 -0.233 0.000 2.453 86 S HA -0.125 4.345 4.470 0.000 0.000 0.231 86 S C 1.543 175.919 174.600 -0.374 0.000 1.005 86 S CA 0.761 58.793 58.200 -0.280 0.000 0.949 86 S CB 0.055 63.154 63.200 -0.168 0.000 0.774 86 S HN 0.350 nan 8.310 nan 0.000 0.510 87 Q N 0.245 119.871 119.800 -0.290 0.000 2.246 87 Q HA 0.196 4.536 4.340 0.000 0.000 0.202 87 Q C -0.707 175.192 176.000 -0.168 0.000 0.883 87 Q CA -0.216 55.443 55.803 -0.239 0.000 0.952 87 Q CB -0.004 28.641 28.738 -0.156 0.000 1.078 87 Q HN 0.644 nan 8.270 nan 0.000 0.493 88 H N -0.868 118.149 119.070 -0.089 0.000 2.770 88 H HA -0.181 4.376 4.556 0.000 0.000 0.309 88 H C -0.478 174.888 175.328 0.063 0.000 1.206 88 H CA 0.756 56.801 56.048 -0.005 0.000 1.147 88 H CB -2.196 27.595 29.762 0.049 0.000 1.422 88 H HN 0.317 nan 8.280 nan 0.000 0.420 89 I N 0.591 121.194 120.570 0.056 0.000 2.493 89 I HA 0.098 4.268 4.170 0.000 0.000 0.298 89 I C 0.797 176.861 176.117 -0.088 0.000 0.998 89 I CA -0.830 60.457 61.300 -0.022 0.000 1.137 89 I CB 1.728 39.789 38.000 0.102 0.000 1.310 89 I HN -0.063 nan 8.210 nan 0.000 0.445 90 D N 7.954 128.214 120.400 -0.232 0.000 2.479 90 D HA -0.002 4.638 4.640 0.000 0.000 0.257 90 D C -1.431 174.927 176.300 0.098 0.000 1.230 90 D CA -1.217 52.736 54.000 -0.079 0.000 0.912 90 D CB 0.918 41.657 40.800 -0.102 0.000 1.130 90 D HN 0.218 nan 8.370 nan 0.000 0.515 91 P HA -0.102 nan 4.420 nan 0.000 0.221 91 P C 0.587 177.959 177.300 0.121 0.000 1.150 91 P CA 0.717 63.863 63.100 0.077 0.000 0.800 91 P CB 0.393 32.108 31.700 0.026 0.000 0.787 92 D N -1.224 119.259 120.400 0.138 0.000 2.144 92 D HA -0.161 4.480 4.640 0.000 0.000 0.200 92 D C 1.993 178.421 176.300 0.212 0.000 0.978 92 D CA 0.950 55.039 54.000 0.148 0.000 0.833 92 D CB -0.918 39.962 40.800 0.133 0.000 0.961 92 D HN 0.213 nan 8.370 nan 0.000 0.470 93 Y N 1.653 122.053 120.300 0.168 0.000 2.114 93 Y HA -0.238 4.312 4.550 0.000 0.000 0.284 93 Y C 2.307 178.349 175.900 0.237 0.000 1.143 93 Y CA 1.271 59.510 58.100 0.232 0.000 1.135 93 Y CB -0.280 38.413 38.460 0.388 0.000 0.980 93 Y HN -0.238 nan 8.280 nan 0.000 0.499 94 V N -0.333 119.792 119.914 0.352 0.000 2.332 94 V HA -0.368 3.752 4.120 0.000 0.000 0.248 94 V C 2.289 178.537 176.094 0.257 0.000 1.055 94 V CA 2.422 64.914 62.300 0.319 0.000 1.038 94 V CB -1.118 30.848 31.823 0.238 0.000 0.651 94 V HN 0.506 nan 8.190 nan 0.000 0.450 95 T N -0.592 114.052 114.554 0.150 0.000 2.674 95 T HA -0.253 4.097 4.350 0.000 0.000 0.265 95 T C 2.071 176.834 174.700 0.105 0.000 1.039 95 T CA 2.050 64.218 62.100 0.113 0.000 1.150 95 T CB -0.235 68.678 68.868 0.075 0.000 0.864 95 T HN 0.423 nan 8.240 nan 0.000 0.427 96 R N 0.367 120.901 120.500 0.056 0.000 2.073 96 R HA -0.064 4.277 4.340 0.000 0.000 0.234 96 R C 2.335 178.623 176.300 -0.019 0.000 1.134 96 R CA 1.241 57.348 56.100 0.011 0.000 0.952 96 R CB -0.606 29.686 30.300 -0.014 0.000 0.850 96 R HN 0.204 nan 8.270 nan 0.000 0.433 97 V N 0.329 120.192 119.914 -0.085 0.000 2.295 97 V HA -0.216 3.904 4.120 0.000 0.000 0.246 97 V C 1.938 177.983 176.094 -0.083 0.000 1.049 97 V CA 1.856 64.081 62.300 -0.126 0.000 1.024 97 V CB -0.502 31.145 31.823 -0.294 0.000 0.648 97 V HN 0.284 nan 8.190 nan 0.000 0.447 98 F N 0.350 120.293 119.950 -0.011 0.000 2.325 98 F HA -0.127 4.401 4.527 0.000 0.000 0.299 98 F C 2.179 177.984 175.800 0.008 0.000 1.090 98 F CA 1.715 59.724 58.000 0.016 0.000 1.392 98 F CB -0.340 38.673 39.000 0.021 0.000 1.053 98 F HN 0.236 nan 8.300 nan 0.000 0.521 99 D N 0.234 120.722 120.400 0.147 0.000 2.117 99 D HA -0.183 4.457 4.640 0.000 0.000 0.197 99 D C 1.730 178.047 176.300 0.028 0.000 0.987 99 D CA 1.575 55.621 54.000 0.077 0.000 0.829 99 D CB -0.108 40.725 40.800 0.055 0.000 0.961 99 D HN 0.063 nan 8.370 nan 0.000 0.460 100 D N -0.159 120.239 120.400 -0.004 0.000 2.104 100 D HA -0.200 4.440 4.640 0.000 0.000 0.194 100 D C 1.933 178.202 176.300 -0.051 0.000 0.994 100 D CA 0.987 54.964 54.000 -0.039 0.000 0.830 100 D CB -0.534 40.226 40.800 -0.067 0.000 0.959 100 D HN 0.297 nan 8.370 nan 0.000 0.452 101 Q N 0.499 120.258 119.800 -0.068 0.000 2.050 101 Q HA -0.092 4.249 4.340 0.000 0.000 0.202 101 Q C 2.194 178.185 176.000 -0.016 0.000 0.980 101 Q CA 1.171 56.931 55.803 -0.072 0.000 0.840 101 Q CB -0.378 28.270 28.738 -0.151 0.000 0.898 101 Q HN 0.329 nan 8.270 nan 0.000 0.424 102 I N -0.226 120.361 120.570 0.028 0.000 2.226 102 I HA -0.290 3.881 4.170 0.000 0.000 0.245 102 I C 2.621 178.738 176.117 0.001 0.000 1.100 102 I CA 1.378 62.696 61.300 0.030 0.000 1.374 102 I CB -0.320 37.715 38.000 0.058 0.000 1.057 102 I HN 0.216 nan 8.210 nan 0.000 0.413 103 R N 1.019 121.519 120.500 0.000 0.000 2.080 103 R HA -0.224 4.117 4.340 0.000 0.000 0.236 103 R C 2.431 178.718 176.300 -0.022 0.000 1.137 103 R CA 1.873 57.971 56.100 -0.003 0.000 0.943 103 R CB -0.390 29.907 30.300 -0.005 0.000 0.846 103 R HN 0.384 nan 8.270 nan 0.000 0.431 104 A N -0.297 122.498 122.820 -0.043 0.000 1.917 104 A HA -0.211 4.109 4.320 0.000 0.000 0.219 104 A C 2.186 179.716 177.584 -0.090 0.000 1.182 104 A CA 2.297 54.291 52.037 -0.072 0.000 0.633 104 A CB -1.054 17.898 19.000 -0.081 0.000 0.819 104 A HN 0.504 nan 8.150 nan 0.000 0.448 105 T N -0.142 114.372 114.554 -0.067 0.000 2.708 105 T HA -0.140 4.210 4.350 0.000 0.000 0.266 105 T C 1.763 176.400 174.700 -0.105 0.000 1.037 105 T CA 1.627 63.684 62.100 -0.072 0.000 1.146 105 T CB -0.309 68.542 68.868 -0.028 0.000 0.865 105 T HN 0.675 nan 8.240 nan 0.000 0.435 106 E N 1.162 121.302 120.200 -0.100 0.000 2.085 106 E HA -0.105 4.245 4.350 0.000 0.000 0.194 106 E C 2.575 179.114 176.600 -0.102 0.000 0.994 106 E CA 1.005 57.302 56.400 -0.172 0.000 0.801 106 E CB -0.275 29.368 29.700 -0.095 0.000 0.743 106 E HN 0.482 nan 8.360 nan 0.000 0.453 107 A N 1.128 123.951 122.820 0.005 0.000 1.908 107 A HA -0.214 4.106 4.320 0.000 0.000 0.218 107 A C 2.183 179.742 177.584 -0.041 0.000 1.181 107 A CA 1.345 53.409 52.037 0.045 0.000 0.627 107 A CB -0.641 18.347 19.000 -0.019 0.000 0.818 107 A HN 0.160 nan 8.150 nan 0.000 0.445 108 I N -0.542 119.941 120.570 -0.146 0.000 2.252 108 I HA -0.251 3.919 4.170 0.000 0.000 0.245 108 I C 2.493 178.512 176.117 -0.164 0.000 1.102 108 I CA 1.605 62.777 61.300 -0.213 0.000 1.385 108 I CB -0.442 37.361 38.000 -0.329 0.000 1.064 108 I HN 0.417 nan 8.210 nan 0.000 0.414 109 E N -0.016 120.075 120.200 -0.182 0.000 2.077 109 E HA -0.236 4.114 4.350 0.000 0.000 0.193 109 E C 2.178 178.614 176.600 -0.273 0.000 0.989 109 E CA 1.387 57.645 56.400 -0.236 0.000 0.800 109 E CB -0.186 29.311 29.700 -0.339 0.000 0.746 109 E HN 0.446 nan 8.360 nan 0.000 0.452 110 Y N 0.756 120.934 120.300 -0.203 0.000 2.181 110 Y HA -0.216 4.334 4.550 0.000 0.000 0.288 110 Y C 2.827 178.670 175.900 -0.095 0.000 1.146 110 Y CA 1.242 59.251 58.100 -0.151 0.000 1.164 110 Y CB -0.670 37.719 38.460 -0.119 0.000 0.982 110 Y HN -0.014 nan 8.280 nan 0.000 0.515 111 S N -0.405 115.311 115.700 0.028 0.000 2.382 111 S HA -0.166 4.304 4.470 0.000 0.000 0.228 111 S C 2.246 176.722 174.600 -0.207 0.000 1.027 111 S CA 0.987 59.144 58.200 -0.070 0.000 0.991 111 S CB -0.035 63.105 63.200 -0.101 0.000 0.823 111 S HN 0.241 nan 8.310 nan 0.000 0.469 112 R N 0.366 120.666 120.500 -0.334 0.000 2.075 112 R HA 0.062 4.402 4.340 0.000 0.000 0.232 112 R C 1.863 177.584 176.300 -0.965 0.000 1.126 112 R CA 1.045 56.619 56.100 -0.876 0.000 0.963 112 R CB -1.566 28.085 30.300 -1.083 0.000 0.858 112 R HN 0.455 nan 8.270 nan 0.000 0.435 113 F N 0.989 120.636 119.950 -0.505 0.000 2.171 113 F HA -0.151 4.376 4.527 0.000 0.000 0.300 113 F C 2.709 178.490 175.800 -0.031 0.000 1.090 113 F CA 1.319 59.277 58.000 -0.071 0.000 1.293 113 F CB -0.945 38.204 39.000 0.248 0.000 1.013 113 F HN 0.031 nan 8.300 nan 0.000 0.486 114 S N -0.138 115.625 115.700 0.105 0.000 2.359 114 S HA -0.205 4.266 4.470 0.000 0.000 0.224 114 S C 1.922 176.489 174.600 -0.056 0.000 1.035 114 S CA 1.856 60.082 58.200 0.043 0.000 1.018 114 S CB -0.410 62.796 63.200 0.011 0.000 0.876 114 S HN 0.305 nan 8.310 nan 0.000 0.448 115 D N 0.240 120.508 120.400 -0.220 0.000 2.123 115 D HA -0.093 4.547 4.640 0.000 0.000 0.196 115 D C 1.610 177.835 176.300 -0.125 0.000 0.992 115 D CA 1.015 54.879 54.000 -0.227 0.000 0.833 115 D CB -0.367 40.207 40.800 -0.377 0.000 0.954 115 D HN 0.599 nan 8.370 nan 0.000 0.455 116 W N 1.325 122.430 121.300 -0.325 0.000 2.584 116 W HA 0.079 4.739 4.660 0.000 0.000 0.264 116 W C 2.014 178.358 176.519 -0.291 0.000 1.264 116 W CA -0.089 56.896 57.345 -0.601 0.000 1.306 116 W CB -0.495 28.032 29.460 -1.555 0.000 1.110 116 W HN -0.018 nan 8.180 nan 0.000 0.606 117 K N 0.682 121.170 120.400 0.148 0.000 2.057 117 K HA -0.071 4.250 4.320 0.000 0.000 0.206 117 K C 1.966 178.662 176.600 0.161 0.000 1.050 117 K CA 0.988 57.442 56.287 0.278 0.000 0.935 117 K CB -0.834 31.821 32.500 0.258 0.000 0.715 117 K HN 0.264 nan 8.250 nan 0.000 0.439 118 L N 0.304 121.584 121.223 0.096 0.000 2.109 118 L HA -0.107 4.233 4.340 0.000 0.000 0.207 118 L C 0.888 177.800 176.870 0.070 0.000 1.086 118 L CA 0.721 55.602 54.840 0.069 0.000 0.760 118 L CB -0.189 41.894 42.059 0.040 0.000 0.910 118 L HN 0.102 nan 8.230 nan 0.000 0.437 119 N N -0.796 117.951 118.700 0.078 0.000 2.725 119 N HA 0.148 4.888 4.740 0.000 0.000 0.248 119 N C -1.992 173.557 175.510 0.064 0.000 1.402 119 N CA -1.654 51.437 53.050 0.069 0.000 0.766 119 N CB 0.875 39.398 38.487 0.061 0.000 1.223 119 N HN -0.195 nan 8.380 nan 0.000 0.515 120 P HA -0.116 nan 4.420 nan 0.000 0.219 120 P C 1.023 178.299 177.300 -0.040 0.000 1.146 120 P CA 0.820 63.958 63.100 0.063 0.000 0.808 120 P CB 0.268 32.082 31.700 0.190 0.000 0.779 121 A N 0.833 123.640 122.820 -0.022 0.000 2.070 121 A HA -0.143 4.177 4.320 0.000 0.000 0.220 121 A C 2.308 179.832 177.584 -0.101 0.000 1.159 121 A CA 2.013 54.020 52.037 -0.050 0.000 0.656 121 A CB -1.376 17.613 19.000 -0.019 0.000 0.800 121 A HN 0.412 nan 8.150 nan 0.000 0.453 122 S N -0.528 115.111 115.700 -0.101 0.000 2.562 122 S HA 0.465 4.935 4.470 0.000 0.000 0.221 122 S C 0.940 175.316 174.600 -0.374 0.000 0.975 122 S CA 0.336 58.474 58.200 -0.103 0.000 0.918 122 S CB -0.580 62.657 63.200 0.061 0.000 0.772 122 S HN 0.894 nan 8.310 nan 0.000 0.531 123 A N 3.396 125.726 122.820 -0.815 0.000 2.522 123 A HA 0.461 4.781 4.320 0.000 0.000 0.256 123 A C -2.352 174.761 177.584 -0.784 0.000 1.086 123 A CA -1.147 49.953 52.037 -1.562 0.000 0.763 123 A CB -0.565 17.457 19.000 -1.631 0.000 1.024 123 A HN 0.311 nan 8.150 nan 0.000 0.502 124 P HA 0.085 nan 4.420 nan 0.000 0.263 124 P C -1.817 175.341 177.300 -0.238 0.000 1.195 124 P CA -0.735 62.186 63.100 -0.298 0.000 0.762 124 P CB 0.332 31.928 31.700 -0.174 0.000 0.799 125 P HA 0.008 nan 4.420 nan 0.000 0.240 125 P C 0.045 177.300 177.300 -0.075 0.000 1.190 125 P CA 1.185 64.217 63.100 -0.113 0.000 0.781 125 P CB 0.603 32.251 31.700 -0.086 0.000 0.931 126 E N 0.725 120.894 120.200 -0.052 0.000 3.909 126 E HA 0.252 4.602 4.350 0.000 0.000 0.236 126 E C -2.260 174.354 176.600 0.023 0.000 1.222 126 E CA -1.400 54.992 56.400 -0.014 0.000 1.205 126 E CB 0.912 30.608 29.700 -0.008 0.000 1.249 126 E HN 0.370 nan 8.360 nan 0.000 0.411 127 P HA 0.218 nan 4.420 nan 0.000 0.270 127 P C -2.310 175.093 177.300 0.171 0.000 1.223 127 P CA -0.952 62.218 63.100 0.117 0.000 0.785 127 P CB -0.100 31.709 31.700 0.182 0.000 0.923 128 P HA 0.102 nan 4.420 nan 0.000 0.272 128 P C -0.363 177.035 177.300 0.163 0.000 1.240 128 P CA 0.005 63.181 63.100 0.127 0.000 0.791 128 P CB 0.249 31.995 31.700 0.076 0.000 0.978 129 D N 0.759 121.211 120.400 0.087 0.000 2.488 129 D HA -0.063 4.577 4.640 0.000 0.000 0.238 129 D C 1.316 177.438 176.300 -0.296 0.000 1.138 129 D CA -0.137 53.841 54.000 -0.037 0.000 0.873 129 D CB 0.478 41.268 40.800 -0.018 0.000 1.183 129 D HN 0.186 nan 8.370 nan 0.000 0.458 130 L N 3.446 124.142 121.223 -0.879 0.000 2.042 130 L HA -0.242 4.098 4.340 0.000 0.000 0.210 130 L C 2.270 178.932 176.870 -0.346 0.000 1.076 130 L CA 1.955 56.321 54.840 -0.790 0.000 0.749 130 L CB -0.948 40.356 42.059 -1.258 0.000 0.893 130 L HN 0.513 nan 8.230 nan 0.000 0.432 131 S N -0.870 114.669 115.700 -0.269 0.000 2.399 131 S HA -0.145 4.325 4.470 0.000 0.000 0.231 131 S C 2.086 176.636 174.600 -0.085 0.000 1.022 131 S CA 0.889 59.010 58.200 -0.133 0.000 0.983 131 S CB -0.947 62.201 63.200 -0.087 0.000 0.803 131 S HN 0.504 nan 8.310 nan 0.000 0.480 132 A N 1.751 124.523 122.820 -0.080 0.000 1.897 132 A HA 0.072 4.392 4.320 0.000 0.000 0.215 132 A C 2.445 180.010 177.584 -0.032 0.000 1.181 132 A CA 1.568 53.581 52.037 -0.038 0.000 0.620 132 A CB -1.087 17.902 19.000 -0.019 0.000 0.821 132 A HN 0.530 nan 8.150 nan 0.000 0.443 133 S N -0.364 115.305 115.700 -0.052 0.000 2.368 133 S HA -0.142 4.329 4.470 0.000 0.000 0.225 133 S C 2.087 176.675 174.600 -0.019 0.000 1.030 133 S CA 1.285 59.471 58.200 -0.024 0.000 0.999 133 S CB -0.299 62.886 63.200 -0.026 0.000 0.844 133 S HN 0.576 nan 8.310 nan 0.000 0.459 134 R N 0.824 121.297 120.500 -0.044 0.000 2.081 134 R HA -0.040 4.301 4.340 0.000 0.000 0.235 134 R C 2.738 179.032 176.300 -0.011 0.000 1.131 134 R CA 1.366 57.450 56.100 -0.027 0.000 0.960 134 R CB -0.623 29.652 30.300 -0.042 0.000 0.856 134 R HN 0.375 nan 8.270 nan 0.000 0.436 135 S N 0.630 116.321 115.700 -0.015 0.000 2.370 135 S HA -0.194 4.276 4.470 0.000 0.000 0.226 135 S C 2.088 176.694 174.600 0.010 0.000 1.033 135 S CA 1.383 59.581 58.200 -0.004 0.000 1.011 135 S CB -0.142 63.054 63.200 -0.007 0.000 0.852 135 S HN 0.438 nan 8.310 nan 0.000 0.457 136 A N 1.397 124.225 122.820 0.014 0.000 1.883 136 A HA -0.038 4.282 4.320 0.000 0.000 0.217 136 A C 2.161 179.770 177.584 0.041 0.000 1.186 136 A CA 1.687 53.741 52.037 0.028 0.000 0.624 136 A CB -0.895 18.124 19.000 0.030 0.000 0.822 136 A HN 0.636 nan 8.150 nan 0.000 0.444 137 I N 0.048 120.643 120.570 0.041 0.000 2.163 137 I HA -0.275 3.895 4.170 0.000 0.000 0.243 137 I C 1.830 177.985 176.117 0.063 0.000 1.085 137 I CA 1.682 63.018 61.300 0.060 0.000 1.347 137 I CB -0.447 37.585 38.000 0.053 0.000 1.044 137 I HN 0.292 nan 8.210 nan 0.000 0.408 138 D N 0.284 120.706 120.400 0.036 0.000 2.144 138 D HA -0.132 4.508 4.640 0.000 0.000 0.200 138 D C 2.380 178.701 176.300 0.034 0.000 0.978 138 D CA 1.730 55.745 54.000 0.026 0.000 0.833 138 D CB -0.280 40.523 40.800 0.005 0.000 0.961 138 D HN 0.385 nan 8.370 nan 0.000 0.470 139 S N 0.438 116.160 115.700 0.037 0.000 2.383 139 S HA -0.082 4.388 4.470 0.000 0.000 0.227 139 S C 2.230 176.869 174.600 0.065 0.000 1.026 139 S CA 0.505 58.730 58.200 0.041 0.000 0.981 139 S CB -0.639 62.581 63.200 0.034 0.000 0.818 139 S HN 0.204 nan 8.310 nan 0.000 0.472 140 L N 1.565 122.837 121.223 0.082 0.000 2.109 140 L HA -0.052 4.289 4.340 0.000 0.000 0.207 140 L C 2.597 179.566 176.870 0.165 0.000 1.086 140 L CA 0.963 55.869 54.840 0.111 0.000 0.760 140 L CB -0.790 41.333 42.059 0.107 0.000 0.910 140 L HN 0.260 nan 8.230 nan 0.000 0.437 141 N N 0.473 119.284 118.700 0.184 0.000 2.037 141 N HA -0.218 4.523 4.740 0.000 0.000 0.196 141 N C 1.602 177.216 175.510 0.174 0.000 1.034 141 N CA 1.539 54.732 53.050 0.239 0.000 0.861 141 N CB -0.611 37.925 38.487 0.082 0.000 1.039 141 N HN 0.304 nan 8.380 nan 0.000 0.427 142 N N 0.951 119.706 118.700 0.093 0.000 2.104 142 N HA -0.090 4.650 4.740 0.000 0.000 0.190 142 N C 1.790 177.362 175.510 0.103 0.000 1.024 142 N CA 0.717 53.810 53.050 0.071 0.000 0.853 142 N CB -0.272 38.237 38.487 0.036 0.000 1.008 142 N HN 0.334 nan 8.380 nan 0.000 0.424 143 R N 0.316 120.883 120.500 0.112 0.000 2.083 143 R HA -0.009 4.332 4.340 0.000 0.000 0.237 143 R C 2.318 178.712 176.300 0.156 0.000 1.137 143 R CA 1.412 57.584 56.100 0.119 0.000 0.951 143 R CB -0.222 30.140 30.300 0.104 0.000 0.851 143 R HN 0.262 nan 8.270 nan 0.000 0.434 144 M N 0.241 119.957 119.600 0.195 0.000 2.117 144 M HA -0.176 4.304 4.480 0.000 0.000 0.262 144 M C 2.230 178.693 176.300 0.271 0.000 1.065 144 M CA 1.596 57.030 55.300 0.224 0.000 1.114 144 M CB -0.237 32.527 32.600 0.272 0.000 1.361 144 M HN 0.144 nan 8.290 nan 0.000 0.408 145 L N -0.859 120.538 121.223 0.290 0.000 2.056 145 L HA -0.189 4.151 4.340 0.000 0.000 0.207 145 L C 2.782 179.797 176.870 0.241 0.000 1.078 145 L CA 1.299 56.296 54.840 0.261 0.000 0.749 145 L CB -0.674 41.474 42.059 0.148 0.000 0.901 145 L HN 0.356 nan 8.230 nan 0.000 0.433 146 S N -0.859 114.955 115.700 0.189 0.000 2.382 146 S HA -0.196 4.274 4.470 0.000 0.000 0.228 146 S C 2.024 176.785 174.600 0.267 0.000 1.027 146 S CA 1.067 59.381 58.200 0.189 0.000 0.991 146 S CB -0.039 63.232 63.200 0.119 0.000 0.823 146 S HN 0.380 nan 8.310 nan 0.000 0.469 147 Q N 0.611 120.562 119.800 0.251 0.000 2.123 147 Q HA 0.092 4.432 4.340 0.000 0.000 0.199 147 Q C 2.282 178.473 176.000 0.319 0.000 0.966 147 Q CA 1.119 57.105 55.803 0.305 0.000 0.845 147 Q CB -0.499 28.392 28.738 0.254 0.000 0.907 147 Q HN 0.634 nan 8.270 nan 0.000 0.439 148 I N -0.637 120.105 120.570 0.287 0.000 2.208 148 I HA -0.275 3.895 4.170 0.000 0.000 0.245 148 I C 2.194 178.548 176.117 0.395 0.000 1.097 148 I CA 1.315 62.807 61.300 0.320 0.000 1.363 148 I CB -0.332 37.902 38.000 0.390 0.000 1.051 148 I HN 0.261 nan 8.210 nan 0.000 0.413 149 W N 1.608 123.025 121.300 0.194 0.000 2.354 149 W HA -0.219 4.441 4.660 0.000 0.000 0.315 149 W C 2.805 179.382 176.519 0.097 0.000 1.206 149 W CA 2.036 59.456 57.345 0.125 0.000 1.290 149 W CB -0.297 29.196 29.460 0.054 0.000 1.152 149 W HN -0.052 nan 8.180 nan 0.000 0.489 150 S N -0.953 114.881 115.700 0.223 0.000 2.370 150 S HA -0.226 4.245 4.470 0.000 0.000 0.226 150 S C 1.068 175.440 174.600 -0.379 0.000 1.033 150 S CA 1.373 59.501 58.200 -0.120 0.000 1.011 150 S CB -0.636 62.480 63.200 -0.141 0.000 0.852 150 S HN 0.335 nan 8.310 nan 0.000 0.457 151 H N -0.973 118.108 119.070 0.018 0.000 2.524 151 H HA 0.118 4.674 4.556 0.000 0.000 0.299 151 H C 0.933 176.220 175.328 -0.069 0.000 1.074 151 H CA -0.421 55.610 56.048 -0.027 0.000 1.115 151 H CB -0.251 29.503 29.762 -0.013 0.000 1.522 151 H HN 0.531 nan 8.280 nan 0.000 0.543 152 W N 1.589 122.781 121.300 -0.180 0.000 2.363 152 W HA -0.180 4.480 4.660 0.000 0.000 0.296 152 W C 1.253 177.669 176.519 -0.172 0.000 1.212 152 W CA 1.185 58.398 57.345 -0.220 0.000 1.260 152 W CB 0.121 29.380 29.460 -0.336 0.000 1.131 152 W HN 0.119 nan 8.180 nan 0.000 0.530 153 S N 0.853 116.500 115.700 -0.087 0.000 2.368 153 S HA -0.194 4.276 4.470 0.000 0.000 0.224 153 S C 1.640 176.156 174.600 -0.140 0.000 1.029 153 S CA 1.333 59.471 58.200 -0.103 0.000 0.988 153 S CB -0.646 62.521 63.200 -0.054 0.000 0.838 153 S HN 0.198 nan 8.310 nan 0.000 0.462 154 L N 2.144 123.310 121.223 -0.095 0.000 1.988 154 L HA 0.036 4.376 4.340 0.000 0.000 0.207 154 L C 1.957 178.728 176.870 -0.165 0.000 1.071 154 L CA 1.651 56.440 54.840 -0.084 0.000 0.744 154 L CB -0.990 41.064 42.059 -0.008 0.000 0.893 154 L HN 0.270 nan 8.230 nan 0.000 0.433 155 L N -0.368 120.710 121.223 -0.243 0.000 2.089 155 L HA -0.252 4.088 4.340 0.000 0.000 0.213 155 L C 2.358 178.978 176.870 -0.416 0.000 1.079 155 L CA 1.734 56.373 54.840 -0.334 0.000 0.758 155 L CB -0.809 40.943 42.059 -0.511 0.000 0.891 155 L HN 0.572 nan 8.230 nan 0.000 0.433 156 S N -1.506 113.869 115.700 -0.542 0.000 2.575 156 S HA 0.351 4.822 4.470 0.000 0.000 0.215 156 S C 0.754 175.225 174.600 -0.215 0.000 0.966 156 S CA -0.088 57.847 58.200 -0.441 0.000 0.911 156 S CB 0.012 62.874 63.200 -0.563 0.000 0.780 156 S HN 0.231 nan 8.310 nan 0.000 0.514 157 A N 2.303 125.022 122.820 -0.168 0.000 2.264 157 A HA 0.723 5.043 4.320 0.000 0.000 0.304 157 A C -1.533 176.007 177.584 -0.073 0.000 1.100 157 A CA -1.879 50.100 52.037 -0.098 0.000 0.839 157 A CB 0.315 19.268 19.000 -0.078 0.000 1.121 157 A HN 0.226 nan 8.150 nan 0.000 0.496 158 P HA -0.092 nan 4.420 nan 0.000 0.223 158 P C 1.261 178.541 177.300 -0.033 0.000 1.151 158 P CA 1.705 64.783 63.100 -0.037 0.000 0.787 158 P CB 0.060 31.744 31.700 -0.027 0.000 0.788 159 S N -2.090 113.589 115.700 -0.035 0.000 2.607 159 S HA -0.083 4.387 4.470 0.000 0.000 0.224 159 S C 1.915 176.496 174.600 -0.031 0.000 0.969 159 S CA 0.313 58.496 58.200 -0.030 0.000 0.927 159 S CB -1.759 61.425 63.200 -0.026 0.000 0.772 159 S HN 0.209 nan 8.310 nan 0.000 0.533 160 c N 1.885 120.461 118.600 -0.039 0.000 2.413 160 c HA 0.015 4.586 4.570 0.000 0.000 0.276 160 c C 3.098 177.178 174.090 -0.016 0.000 1.236 160 c CA 1.124 57.433 56.329 -0.034 0.000 1.735 160 c CB -1.659 40.823 42.510 -0.047 0.000 2.031 160 c HN 0.731 nan 8.230 nan 0.000 0.474 161 A N 0.457 123.267 122.820 -0.017 0.000 1.883 161 A HA 0.037 4.358 4.320 0.000 0.000 0.217 161 A C 2.515 180.087 177.584 -0.019 0.000 1.186 161 A CA 2.568 54.596 52.037 -0.015 0.000 0.624 161 A CB -1.303 17.686 19.000 -0.017 0.000 0.822 161 A HN 0.918 nan 8.150 nan 0.000 0.444 162 A N -1.229 121.580 122.820 -0.020 0.000 1.883 162 A HA -0.213 4.107 4.320 0.000 0.000 0.217 162 A C 2.125 179.696 177.584 -0.021 0.000 1.186 162 A CA 1.731 53.756 52.037 -0.020 0.000 0.624 162 A CB -0.517 18.471 19.000 -0.019 0.000 0.822 162 A HN 0.527 nan 8.150 nan 0.000 0.444 163 Q N -1.141 118.647 119.800 -0.021 0.000 2.167 163 Q HA -0.107 4.234 4.340 0.000 0.000 0.202 163 Q C 2.061 178.050 176.000 -0.019 0.000 0.970 163 Q CA 1.231 57.019 55.803 -0.024 0.000 0.855 163 Q CB -0.402 28.318 28.738 -0.031 0.000 0.911 163 Q HN 0.610 nan 8.270 nan 0.000 0.438 164 L N 1.134 122.352 121.223 -0.009 0.000 2.044 164 L HA -0.126 4.214 4.340 0.000 0.000 0.205 164 L C 1.875 178.729 176.870 -0.026 0.000 1.075 164 L CA 1.932 56.771 54.840 -0.002 0.000 0.747 164 L CB -0.585 41.481 42.059 0.011 0.000 0.903 164 L HN 0.043 nan 8.230 nan 0.000 0.435 165 D N -0.491 119.891 120.400 -0.030 0.000 2.116 165 D HA -0.271 4.369 4.640 0.000 0.000 0.193 165 D C 2.388 178.670 176.300 -0.030 0.000 0.998 165 D CA 1.478 55.458 54.000 -0.034 0.000 0.836 165 D CB -0.116 40.666 40.800 -0.030 0.000 0.951 165 D HN 0.243 nan 8.370 nan 0.000 0.449 166 R N -0.219 120.265 120.500 -0.025 0.000 2.083 166 R HA -0.155 4.185 4.340 0.000 0.000 0.237 166 R C 2.166 178.451 176.300 -0.025 0.000 1.137 166 R CA 1.503 57.589 56.100 -0.024 0.000 0.951 166 R CB -0.371 29.916 30.300 -0.022 0.000 0.851 166 R HN 0.222 nan 8.270 nan 0.000 0.434 167 A N 1.185 123.991 122.820 -0.023 0.000 1.877 167 A HA -0.190 4.130 4.320 0.000 0.000 0.216 167 A C 2.033 179.604 177.584 -0.022 0.000 1.186 167 A CA 1.682 53.708 52.037 -0.019 0.000 0.620 167 A CB -0.359 18.635 19.000 -0.010 0.000 0.822 167 A HN 0.337 nan 8.150 nan 0.000 0.443 168 K N -0.600 119.783 120.400 -0.029 0.000 2.032 168 K HA -0.152 4.169 4.320 0.000 0.000 0.209 168 K C 2.342 178.922 176.600 -0.034 0.000 1.048 168 K CA 1.656 57.921 56.287 -0.037 0.000 0.927 168 K CB -0.228 32.240 32.500 -0.053 0.000 0.712 168 K HN 0.380 nan 8.250 nan 0.000 0.441 169 R N 0.782 121.262 120.500 -0.034 0.000 2.091 169 R HA -0.140 4.200 4.340 0.000 0.000 0.238 169 R C 1.791 178.066 176.300 -0.041 0.000 1.136 169 R CA 1.576 57.655 56.100 -0.035 0.000 0.959 169 R CB -0.305 29.976 30.300 -0.032 0.000 0.856 169 R HN 0.262 nan 8.270 nan 0.000 0.437 170 D N 0.422 120.800 120.400 -0.036 0.000 2.144 170 D HA -0.106 4.535 4.640 0.000 0.000 0.200 170 D C 1.847 178.119 176.300 -0.046 0.000 0.978 170 D CA 0.915 54.892 54.000 -0.039 0.000 0.833 170 D CB 0.001 40.784 40.800 -0.029 0.000 0.961 170 D HN 0.097 nan 8.370 nan 0.000 0.470 171 I N 0.490 121.039 120.570 -0.036 0.000 2.406 171 I HA -0.118 4.052 4.170 0.000 0.000 0.249 171 I C 2.487 178.576 176.117 -0.046 0.000 1.122 171 I CA 0.448 61.729 61.300 -0.031 0.000 1.431 171 I CB -1.031 36.962 38.000 -0.011 0.000 1.087 171 I HN -0.103 nan 8.210 nan 0.000 0.424 172 V N 1.385 121.272 119.914 -0.045 0.000 2.332 172 V HA -0.288 3.832 4.120 0.000 0.000 0.248 172 V C 2.744 178.775 176.094 -0.104 0.000 1.055 172 V CA 1.841 64.112 62.300 -0.048 0.000 1.038 172 V CB -0.631 31.172 31.823 -0.033 0.000 0.651 172 V HN 0.389 nan 8.190 nan 0.000 0.450 173 R N 0.405 120.828 120.500 -0.129 0.000 2.057 173 R HA -0.106 4.234 4.340 0.000 0.000 0.229 173 R C 2.651 178.746 176.300 -0.342 0.000 1.136 173 R CA 1.660 57.629 56.100 -0.218 0.000 0.952 173 R CB -0.649 29.565 30.300 -0.144 0.000 0.848 173 R HN 0.676 nan 8.270 nan 0.000 0.430 174 S N 0.928 116.514 115.700 -0.189 0.000 2.382 174 S HA -0.113 4.358 4.470 0.000 0.000 0.228 174 S C 1.818 176.369 174.600 -0.083 0.000 1.027 174 S CA 0.844 58.964 58.200 -0.134 0.000 0.991 174 S CB -0.140 63.030 63.200 -0.050 0.000 0.823 174 S HN 0.257 nan 8.310 nan 0.000 0.469 175 R N 0.110 120.570 120.500 -0.065 0.000 2.317 175 R HA 0.187 4.527 4.340 0.000 0.000 0.208 175 R C -0.297 176.052 176.300 0.082 0.000 0.914 175 R CA 0.219 56.332 56.100 0.023 0.000 1.060 175 R CB -0.264 30.031 30.300 -0.009 0.000 1.015 175 R HN 0.572 nan 8.270 nan 0.000 0.498 176 H N 0.395 119.442 119.070 -0.039 0.000 2.692 176 H HA -0.159 4.397 4.556 0.000 0.000 0.316 176 H C -0.445 174.852 175.328 -0.052 0.000 1.176 176 H CA 0.512 56.537 56.048 -0.039 0.000 1.142 176 H CB -1.894 27.845 29.762 -0.039 0.000 1.475 176 H HN 0.218 nan 8.280 nan 0.000 0.423 177 L N 2.264 123.492 121.223 0.008 0.000 2.367 177 L HA 0.053 4.394 4.340 0.000 0.000 0.275 177 L C 1.303 178.204 176.870 0.052 0.000 1.129 177 L CA -0.159 54.687 54.840 0.009 0.000 0.839 177 L CB 0.521 42.603 42.059 0.038 0.000 1.133 177 L HN 0.293 nan 8.230 nan 0.000 0.453 178 D N 1.170 121.618 120.400 0.080 0.000 2.414 178 D HA -0.032 4.608 4.640 0.000 0.000 0.259 178 D C 1.173 177.532 176.300 0.099 0.000 1.269 178 D CA -0.303 53.751 54.000 0.089 0.000 1.028 178 D CB 0.611 41.468 40.800 0.095 0.000 1.093 178 D HN 0.400 nan 8.370 nan 0.000 0.545 179 S N -0.876 114.863 115.700 0.066 0.000 2.370 179 S HA -0.218 4.253 4.470 0.000 0.000 0.226 179 S C 1.857 176.479 174.600 0.037 0.000 1.033 179 S CA 1.216 59.440 58.200 0.041 0.000 1.011 179 S CB -0.595 62.618 63.200 0.021 0.000 0.852 179 S HN 0.480 nan 8.310 nan 0.000 0.457 180 L N 0.573 121.824 121.223 0.047 0.000 1.994 180 L HA 0.024 4.364 4.340 0.000 0.000 0.208 180 L C 2.049 178.886 176.870 -0.054 0.000 1.071 180 L CA 2.035 56.867 54.840 -0.014 0.000 0.745 180 L CB -1.304 40.739 42.059 -0.028 0.000 0.892 180 L HN 0.410 nan 8.230 nan 0.000 0.431 181 Y N 0.055 120.345 120.300 -0.017 0.000 2.274 181 Y HA -0.265 4.286 4.550 0.000 0.000 0.290 181 Y C 2.731 178.615 175.900 -0.026 0.000 1.145 181 Y CA 1.853 59.943 58.100 -0.017 0.000 1.203 181 Y CB -0.358 38.099 38.460 -0.005 0.000 0.984 181 Y HN 0.391 nan 8.280 nan 0.000 0.533 182 Q N -0.369 119.497 119.800 0.110 0.000 2.084 182 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 182 Q C 2.288 178.283 176.000 -0.009 0.000 0.978 182 Q CA 1.677 57.502 55.803 0.038 0.000 0.844 182 Q CB -0.182 28.571 28.738 0.025 0.000 0.898 182 Q HN 0.458 nan 8.270 nan 0.000 0.426 183 R N 0.096 120.581 120.500 -0.025 0.000 2.075 183 R HA -0.081 4.260 4.340 0.000 0.000 0.232 183 R C 2.305 178.563 176.300 -0.070 0.000 1.126 183 R CA 1.150 57.220 56.100 -0.049 0.000 0.963 183 R CB -0.383 29.886 30.300 -0.051 0.000 0.858 183 R HN 0.207 nan 8.270 nan 0.000 0.435 184 A N 1.152 123.916 122.820 -0.093 0.000 1.883 184 A HA -0.177 4.144 4.320 0.000 0.000 0.217 184 A C 2.076 179.606 177.584 -0.089 0.000 1.186 184 A CA 1.219 53.187 52.037 -0.116 0.000 0.624 184 A CB -0.546 18.332 19.000 -0.204 0.000 0.822 184 A HN 0.239 nan 8.150 nan 0.000 0.444 185 L N -0.291 120.899 121.223 -0.055 0.000 2.083 185 L HA -0.112 4.228 4.340 0.000 0.000 0.209 185 L C 2.491 179.289 176.870 -0.120 0.000 1.083 185 L CA 2.648 57.450 54.840 -0.064 0.000 0.752 185 L CB -0.913 41.131 42.059 -0.024 0.000 0.899 185 L HN 0.384 nan 8.230 nan 0.000 0.433 186 T N -1.237 113.256 114.554 -0.101 0.000 2.708 186 T HA -0.175 4.176 4.350 0.000 0.000 0.266 186 T C 1.719 176.338 174.700 -0.135 0.000 1.037 186 T CA 1.964 63.994 62.100 -0.117 0.000 1.146 186 T CB -0.401 68.417 68.868 -0.082 0.000 0.865 186 T HN 0.436 nan 8.240 nan 0.000 0.435 187 T N 1.941 116.428 114.554 -0.112 0.000 2.746 187 T HA -0.024 4.326 4.350 0.000 0.000 0.267 187 T C 2.351 176.970 174.700 -0.135 0.000 1.039 187 T CA 1.178 63.215 62.100 -0.106 0.000 1.142 187 T CB -0.493 68.326 68.868 -0.083 0.000 0.866 187 T HN 0.424 nan 8.240 nan 0.000 0.444 188 A N 1.556 124.283 122.820 -0.155 0.000 2.015 188 A HA -0.053 4.267 4.320 0.000 0.000 0.219 188 A C 2.396 179.796 177.584 -0.308 0.000 1.163 188 A CA 1.806 53.738 52.037 -0.175 0.000 0.646 188 A CB -0.738 18.177 19.000 -0.141 0.000 0.806 188 A HN 0.606 nan 8.150 nan 0.000 0.448 189 T N -1.896 112.376 114.554 -0.469 0.000 3.069 189 T HA 0.077 4.427 4.350 0.000 0.000 0.252 189 T C 1.501 175.870 174.700 -0.553 0.000 1.053 189 T CA 0.493 62.003 62.100 -0.983 0.000 0.964 189 T CB -0.123 68.175 68.868 -0.949 0.000 1.005 189 T HN 0.714 nan 8.240 nan 0.000 0.532 190 Q N 1.248 120.883 119.800 -0.275 0.000 2.364 190 Q HA 0.038 4.378 4.340 0.000 0.000 0.207 190 Q C 1.432 177.390 176.000 -0.070 0.000 0.970 190 Q CA 1.204 56.920 55.803 -0.146 0.000 0.888 190 Q CB -0.304 28.374 28.738 -0.100 0.000 0.951 190 Q HN 0.448 nan 8.270 nan 0.000 0.469 191 S N -0.583 115.096 115.700 -0.035 0.000 2.539 191 S HA 0.119 4.589 4.470 0.000 0.000 0.221 191 S C 0.588 175.284 174.600 0.159 0.000 0.987 191 S CA -0.517 57.702 58.200 0.032 0.000 0.929 191 S CB -0.001 63.183 63.200 -0.026 0.000 0.832 191 S HN 0.328 nan 8.310 nan 0.000 0.492 192 Y N 1.487 121.767 120.300 -0.034 0.000 2.102 192 Y HA -0.225 4.326 4.550 0.000 0.000 0.280 192 Y C 2.382 178.338 175.900 0.094 0.000 1.178 192 Y CA -0.179 57.959 58.100 0.064 0.000 1.146 192 Y CB -1.150 37.322 38.460 0.018 0.000 0.968 192 Y HN 0.300 nan 8.280 nan 0.000 0.504 193 c N -0.022 118.689 118.600 0.186 0.000 2.573 193 c HA 0.015 4.585 4.570 0.000 0.000 0.273 193 c C 1.751 175.864 174.090 0.038 0.000 1.346 193 c CA 0.079 56.447 56.329 0.066 0.000 1.702 193 c CB -1.644 40.884 42.510 0.031 0.000 1.751 193 c HN 0.497 nan 8.230 nan 0.000 0.583 194 Q N 0.823 120.688 119.800 0.108 0.000 2.246 194 Q HA 0.288 4.628 4.340 0.000 0.000 0.202 194 Q C 0.846 176.919 176.000 0.122 0.000 0.883 194 Q CA -0.277 55.587 55.803 0.102 0.000 0.952 194 Q CB 0.264 29.073 28.738 0.118 0.000 1.078 194 Q HN 0.633 nan 8.270 nan 0.000 0.493 195 A N 1.103 123.923 122.820 -0.000 0.000 2.498 195 A HA 0.246 4.567 4.320 0.000 0.000 0.239 195 A C -0.322 177.095 177.584 -0.278 0.000 1.068 195 A CA 0.127 51.905 52.037 -0.432 0.000 0.766 195 A CB 0.227 18.381 19.000 -1.410 0.000 1.003 195 A HN 0.356 nan 8.150 nan 0.000 0.497 196 L N 3.285 124.478 121.223 -0.050 0.000 2.334 196 L HA 0.400 4.741 4.340 0.000 0.000 0.276 196 L C -2.188 174.791 176.870 0.181 0.000 1.014 196 L CA -2.189 52.688 54.840 0.062 0.000 0.815 196 L CB 1.893 44.031 42.059 0.131 0.000 1.268 196 L HN 0.453 nan 8.230 nan 0.000 0.428 197 P HA 0.093 nan 4.420 nan 0.000 0.269 197 P C -2.414 174.994 177.300 0.179 0.000 1.209 197 P CA -0.761 62.437 63.100 0.163 0.000 0.776 197 P CB -0.315 31.421 31.700 0.061 0.000 0.876 198 P HA 0.260 nan 4.420 nan 0.000 0.275 198 P C -1.175 176.151 177.300 0.042 0.000 1.227 198 P CA 0.392 63.532 63.100 0.066 0.000 0.781 198 P CB 0.770 32.468 31.700 -0.003 0.000 0.906 199 A N 0.000 122.839 122.820 0.031 0.000 2.254 199 A HA 0.000 4.320 4.320 0.000 0.000 0.244 199 A CA 0.000 52.048 52.037 0.018 0.000 0.836 199 A CB 0.000 19.004 19.000 0.007 0.000 0.831 199 A HN 0.000 nan 8.150 nan 0.000 0.486