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 1gzf_1_C DATA FIRST_RESID 44 DATA SEQUENCE NTYQEFTNID QAKAWGNAQY KKYGLSKSEK EAIVSYTKSA SEINGKLRQN DATA SEQUENCE KGVINGFPSN LIKQVELLDK SFNKMKTPEN IMLFRGDDPA YLGTEFQNTL DATA SEQUENCE LNSNGTINKT AFEKAKAKFL NKDRLEYGYI STSLMNVSQF AGRPIITKFK DATA SEQUENCE VAKGSKAGYI DPISAFAGQL EMLLPRHSTY HIDDMRLSSD GKQIIITATM DATA SEQUENCE MGTAINPK 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 44 N HA 0.000 nan 4.740 nan 0.000 0.220 44 N C 0.000 175.539 175.510 0.048 0.000 1.280 44 N CA 0.000 53.062 53.050 0.020 0.000 0.885 44 N CB 0.000 38.456 38.487 -0.051 0.000 1.341 45 T N 0.788 115.283 114.554 -0.098 0.000 2.797 45 T HA 0.550 4.901 4.350 0.002 0.000 0.279 45 T C -1.689 172.891 174.700 -0.200 0.000 0.991 45 T CA -0.113 61.965 62.100 -0.037 0.000 0.979 45 T CB 0.938 69.777 68.868 -0.048 0.000 0.943 45 T HN 0.209 nan 8.240 nan 0.000 0.444 46 Y N 1.904 122.174 120.300 -0.049 0.000 2.335 46 Y HA 0.462 5.013 4.550 0.002 0.000 0.338 46 Y C 0.434 176.265 175.900 -0.116 0.000 0.977 46 Y CA -1.258 56.801 58.100 -0.067 0.000 1.114 46 Y CB 1.419 39.844 38.460 -0.057 0.000 1.182 46 Y HN 0.476 nan 8.280 nan 0.000 0.463 47 Q N 2.930 122.683 119.800 -0.078 0.000 2.289 47 Q HA 0.091 4.433 4.340 0.002 0.000 0.273 47 Q C -0.838 174.994 176.000 -0.279 0.000 1.029 47 Q CA 0.317 55.966 55.803 -0.257 0.000 0.896 47 Q CB 0.531 29.013 28.738 -0.427 0.000 1.182 47 Q HN 0.703 nan 8.270 nan 0.000 0.385 48 E N 4.476 124.509 120.200 -0.279 0.000 2.220 48 E HA 0.244 4.595 4.350 0.002 0.000 0.256 48 E C -1.186 175.275 176.600 -0.232 0.000 0.881 48 E CA -0.729 55.595 56.400 -0.127 0.000 0.766 48 E CB 0.563 30.292 29.700 0.049 0.000 1.187 48 E HN 0.579 nan 8.360 nan 0.000 0.419 49 F N 1.943 121.886 119.950 -0.013 0.000 2.529 49 F HA 0.026 4.554 4.527 0.003 0.000 0.365 49 F C 1.922 177.703 175.800 -0.031 0.000 1.102 49 F CA 0.524 58.494 58.000 -0.050 0.000 1.271 49 F CB 1.165 40.120 39.000 -0.075 0.000 1.120 49 F HN 0.478 nan 8.300 nan 0.000 0.579 50 T N -1.608 113.020 114.554 0.123 0.000 3.023 50 T HA 0.232 4.583 4.350 0.002 0.000 0.253 50 T C -0.206 174.527 174.700 0.055 0.000 1.038 50 T CA -0.028 62.106 62.100 0.057 0.000 0.962 50 T CB -0.670 68.213 68.868 0.025 0.000 1.018 50 T HN 0.630 nan 8.240 nan 0.000 0.521 51 N N -0.503 118.253 118.700 0.094 0.000 2.504 51 N HA 0.368 5.109 4.740 0.002 0.000 0.268 51 N C 0.391 175.933 175.510 0.053 0.000 1.184 51 N CA -1.018 52.066 53.050 0.056 0.000 0.875 51 N CB 0.615 39.132 38.487 0.048 0.000 1.630 51 N HN -0.202 nan 8.380 nan 0.000 0.486 52 I N 0.071 120.655 120.570 0.024 0.000 2.264 52 I HA -0.214 3.957 4.170 0.002 0.000 0.248 52 I C 0.971 177.091 176.117 0.004 0.000 1.111 52 I CA 1.274 62.580 61.300 0.010 0.000 1.382 52 I CB -1.054 36.953 38.000 0.011 0.000 1.060 52 I HN 0.671 nan 8.210 nan 0.000 0.418 53 D N 0.831 121.241 120.400 0.017 0.000 2.104 53 D HA -0.211 4.430 4.640 0.002 0.000 0.194 53 D C 2.249 178.559 176.300 0.017 0.000 0.994 53 D CA 1.367 55.377 54.000 0.016 0.000 0.830 53 D CB -0.183 40.632 40.800 0.024 0.000 0.959 53 D HN 0.486 nan 8.370 nan 0.000 0.452 54 Q N 0.166 119.995 119.800 0.048 0.000 2.123 54 Q HA 0.013 4.355 4.340 0.002 0.000 0.199 54 Q C 2.201 178.180 176.000 -0.035 0.000 0.966 54 Q CA 1.024 56.883 55.803 0.093 0.000 0.845 54 Q CB -0.000 28.857 28.738 0.199 0.000 0.907 54 Q HN 0.195 nan 8.270 nan 0.000 0.439 55 A N 1.408 124.102 122.820 -0.209 0.000 1.902 55 A HA -0.228 4.094 4.320 0.002 0.000 0.217 55 A C 1.975 179.313 177.584 -0.410 0.000 1.181 55 A CA 1.629 53.209 52.037 -0.763 0.000 0.623 55 A CB -0.380 18.346 19.000 -0.456 0.000 0.818 55 A HN 0.195 nan 8.150 nan 0.000 0.443 56 K N -0.386 119.915 120.400 -0.165 0.000 2.057 56 K HA -0.044 4.277 4.320 0.002 0.000 0.206 56 K C 2.153 178.664 176.600 -0.148 0.000 1.050 56 K CA 1.126 57.361 56.287 -0.088 0.000 0.935 56 K CB -0.314 32.194 32.500 0.013 0.000 0.715 56 K HN 0.359 nan 8.250 nan 0.000 0.439 57 A N 0.557 123.330 122.820 -0.078 0.000 1.877 57 A HA -0.202 4.119 4.320 0.002 0.000 0.216 57 A C 1.938 179.489 177.584 -0.055 0.000 1.186 57 A CA 1.505 53.517 52.037 -0.042 0.000 0.620 57 A CB -1.113 17.899 19.000 0.021 0.000 0.822 57 A HN 0.723 nan 8.150 nan 0.000 0.443 58 W N 0.684 121.835 121.300 -0.248 0.000 2.355 58 W HA -0.064 4.598 4.660 0.003 0.000 0.309 58 W C 2.218 178.510 176.519 -0.378 0.000 1.206 58 W CA 2.128 59.343 57.345 -0.217 0.000 1.284 58 W CB -0.518 28.842 29.460 -0.166 0.000 1.145 58 W HN 0.264 nan 8.180 nan 0.000 0.502 59 G N 0.547 109.068 108.800 -0.466 0.000 2.446 59 G HA2 -0.349 3.612 3.960 0.002 0.000 0.217 59 G HA3 -0.349 3.612 3.960 0.002 0.000 0.217 59 G C 1.431 175.786 174.900 -0.908 0.000 1.168 59 G CA 1.323 45.612 45.100 -1.351 0.000 0.771 59 G HN 0.258 nan 8.290 nan 0.000 0.551 60 N N 1.276 119.667 118.700 -0.515 0.000 2.166 60 N HA -0.080 4.662 4.740 0.002 0.000 0.186 60 N C 2.402 177.799 175.510 -0.188 0.000 1.019 60 N CA 1.266 54.213 53.050 -0.171 0.000 0.856 60 N CB -0.450 37.988 38.487 -0.083 0.000 0.993 60 N HN 0.332 nan 8.380 nan 0.000 0.426 61 A N 0.880 123.533 122.820 -0.279 0.000 1.968 61 A HA -0.097 4.225 4.320 0.002 0.000 0.217 61 A C 2.106 179.458 177.584 -0.386 0.000 1.169 61 A CA 0.952 52.824 52.037 -0.274 0.000 0.638 61 A CB -0.133 18.723 19.000 -0.240 0.000 0.812 61 A HN 0.130 nan 8.150 nan 0.000 0.446 62 Q N -1.412 118.048 119.800 -0.567 0.000 2.049 62 Q HA -0.138 4.204 4.340 0.002 0.000 0.198 62 Q C 1.917 177.439 176.000 -0.796 0.000 0.971 62 Q CA 1.605 57.056 55.803 -0.587 0.000 0.833 62 Q CB -0.914 27.431 28.738 -0.654 0.000 0.896 62 Q HN 0.787 nan 8.270 nan 0.000 0.434 63 Y N 2.550 122.306 120.300 -0.907 0.000 2.102 63 Y HA -0.267 4.285 4.550 0.002 0.000 0.280 63 Y C 1.662 177.127 175.900 -0.726 0.000 1.178 63 Y CA 1.732 59.169 58.100 -1.106 0.000 1.146 63 Y CB -0.004 38.217 38.460 -0.399 0.000 0.968 63 Y HN -0.039 nan 8.280 nan 0.000 0.504 64 K N 0.763 120.866 120.400 -0.495 0.000 2.442 64 K HA -0.123 4.198 4.320 0.002 0.000 0.198 64 K C 1.625 178.015 176.600 -0.349 0.000 1.044 64 K CA 1.298 57.355 56.287 -0.383 0.000 0.948 64 K CB -0.267 32.124 32.500 -0.182 0.000 0.762 64 K HN 0.510 nan 8.250 nan 0.000 0.472 65 K N -0.664 119.515 120.400 -0.369 0.000 2.262 65 K HA 0.027 4.348 4.320 0.002 0.000 0.200 65 K C 1.705 178.281 176.600 -0.040 0.000 1.049 65 K CA 0.269 56.456 56.287 -0.167 0.000 0.979 65 K CB -0.051 32.392 32.500 -0.095 0.000 0.773 65 K HN -0.030 nan 8.250 nan 0.000 0.474 66 Y N 1.174 121.320 120.300 -0.256 0.000 2.053 66 Y HA -0.116 4.436 4.550 0.002 0.000 0.277 66 Y C 1.896 177.679 175.900 -0.195 0.000 1.159 66 Y CA 1.130 59.095 58.100 -0.225 0.000 1.125 66 Y CB -1.271 37.022 38.460 -0.278 0.000 0.969 66 Y HN 0.301 nan 8.280 nan 0.000 0.492 67 G N 0.348 109.102 108.800 -0.077 0.000 2.272 67 G HA2 -0.275 3.687 3.960 0.002 0.000 0.280 67 G HA3 -0.275 3.687 3.960 0.002 0.000 0.280 67 G C -0.061 174.815 174.900 -0.041 0.000 1.067 67 G CA 0.216 45.273 45.100 -0.073 0.000 0.902 67 G HN 0.284 nan 8.290 nan 0.000 0.500 68 L N 0.553 121.757 121.223 -0.032 0.000 2.473 68 L HA 0.422 4.764 4.340 0.002 0.000 0.268 68 L C 1.551 178.415 176.870 -0.009 0.000 1.215 68 L CA 0.237 55.068 54.840 -0.017 0.000 0.823 68 L CB 0.682 42.749 42.059 0.014 0.000 1.099 68 L HN 0.548 nan 8.230 nan 0.000 0.483 69 S N 0.717 116.410 115.700 -0.011 0.000 2.652 69 S HA 0.172 4.644 4.470 0.002 0.000 0.270 69 S C 0.788 175.391 174.600 0.006 0.000 1.243 69 S CA -0.728 57.470 58.200 -0.003 0.000 0.999 69 S CB 1.610 64.807 63.200 -0.006 0.000 0.973 69 S HN 0.702 nan 8.310 nan 0.000 0.544 70 K N 0.895 121.300 120.400 0.009 0.000 2.032 70 K HA -0.177 4.145 4.320 0.002 0.000 0.209 70 K C 2.256 178.864 176.600 0.012 0.000 1.048 70 K CA 2.014 58.310 56.287 0.014 0.000 0.927 70 K CB -0.746 31.761 32.500 0.012 0.000 0.712 70 K HN 0.817 nan 8.250 nan 0.000 0.441 71 S N 0.562 116.267 115.700 0.008 0.000 2.368 71 S HA -0.177 4.295 4.470 0.002 0.000 0.225 71 S C 1.764 176.366 174.600 0.002 0.000 1.030 71 S CA 1.371 59.576 58.200 0.009 0.000 0.999 71 S CB -0.387 62.819 63.200 0.009 0.000 0.844 71 S HN 0.419 nan 8.310 nan 0.000 0.459 72 E N 1.590 121.786 120.200 -0.007 0.000 2.077 72 E HA -0.115 4.237 4.350 0.002 0.000 0.193 72 E C 2.268 178.852 176.600 -0.026 0.000 0.989 72 E CA 1.175 57.558 56.400 -0.029 0.000 0.800 72 E CB -0.142 29.532 29.700 -0.045 0.000 0.746 72 E HN 0.595 nan 8.360 nan 0.000 0.452 73 K N 0.669 121.070 120.400 0.001 0.000 2.026 73 K HA -0.153 4.168 4.320 0.002 0.000 0.208 73 K C 2.179 178.789 176.600 0.017 0.000 1.048 73 K CA 0.900 57.199 56.287 0.020 0.000 0.929 73 K CB -0.043 32.483 32.500 0.042 0.000 0.713 73 K HN -0.000 nan 8.250 nan 0.000 0.439 74 E N 0.732 120.943 120.200 0.019 0.000 2.110 74 E HA -0.141 4.211 4.350 0.002 0.000 0.193 74 E C 1.965 178.583 176.600 0.030 0.000 0.988 74 E CA 1.085 57.502 56.400 0.029 0.000 0.804 74 E CB -0.107 29.609 29.700 0.027 0.000 0.745 74 E HN 0.293 nan 8.360 nan 0.000 0.458 75 A N 0.996 123.825 122.820 0.014 0.000 1.902 75 A HA -0.166 4.156 4.320 0.002 0.000 0.217 75 A C 2.327 179.917 177.584 0.010 0.000 1.181 75 A CA 1.271 53.314 52.037 0.010 0.000 0.623 75 A CB -0.633 18.361 19.000 -0.010 0.000 0.818 75 A HN 0.229 nan 8.150 nan 0.000 0.443 76 I N -0.597 119.963 120.570 -0.016 0.000 2.315 76 I HA -0.195 3.976 4.170 0.002 0.000 0.248 76 I C 2.322 178.488 176.117 0.081 0.000 1.117 76 I CA 0.922 62.215 61.300 -0.012 0.000 1.404 76 I CB -0.329 37.635 38.000 -0.059 0.000 1.071 76 I HN 0.148 nan 8.210 nan 0.000 0.419 77 V N 0.342 120.301 119.914 0.075 0.000 2.295 77 V HA -0.284 3.837 4.120 0.002 0.000 0.246 77 V C 2.550 178.726 176.094 0.138 0.000 1.049 77 V CA 2.235 64.612 62.300 0.128 0.000 1.024 77 V CB -0.553 31.339 31.823 0.114 0.000 0.648 77 V HN 0.391 nan 8.190 nan 0.000 0.447 78 S N -1.132 114.622 115.700 0.090 0.000 2.383 78 S HA -0.266 4.205 4.470 0.002 0.000 0.229 78 S C 1.846 176.473 174.600 0.044 0.000 1.030 78 S CA 2.082 60.314 58.200 0.053 0.000 1.002 78 S CB -0.494 62.731 63.200 0.042 0.000 0.829 78 S HN 0.731 nan 8.310 nan 0.000 0.467 79 Y N 2.768 123.042 120.300 -0.042 0.000 2.293 79 Y HA -0.160 4.391 4.550 0.002 0.000 0.291 79 Y C 2.678 178.562 175.900 -0.027 0.000 1.137 79 Y CA 1.685 59.746 58.100 -0.065 0.000 1.202 79 Y CB -0.745 37.623 38.460 -0.153 0.000 0.990 79 Y HN 0.387 nan 8.280 nan 0.000 0.537 80 T N -2.449 112.130 114.554 0.042 0.000 2.995 80 T HA -0.079 4.273 4.350 0.002 0.000 0.269 80 T C 1.599 176.252 174.700 -0.079 0.000 1.091 80 T CA 1.167 63.270 62.100 0.006 0.000 1.128 80 T CB -0.204 68.773 68.868 0.182 0.000 0.891 80 T HN 0.316 nan 8.240 nan 0.000 0.492 81 K N 1.025 121.355 120.400 -0.116 0.000 2.262 81 K HA 0.176 4.498 4.320 0.002 0.000 0.200 81 K C 0.861 177.327 176.600 -0.224 0.000 1.049 81 K CA 0.714 56.852 56.287 -0.248 0.000 0.979 81 K CB 0.373 32.717 32.500 -0.260 0.000 0.773 81 K HN 0.292 nan 8.250 nan 0.000 0.474 82 S N -0.042 115.528 115.700 -0.217 0.000 2.977 82 S HA 0.267 4.738 4.470 0.002 0.000 0.250 82 S C 0.832 175.274 174.600 -0.263 0.000 1.005 82 S CA -0.132 57.953 58.200 -0.193 0.000 1.081 82 S CB 1.099 64.219 63.200 -0.133 0.000 1.018 82 S HN 0.259 nan 8.310 nan 0.000 0.539 83 A N 2.191 124.737 122.820 -0.458 0.000 1.869 83 A HA -0.170 4.152 4.320 0.002 0.000 0.218 83 A C 2.231 179.662 177.584 -0.254 0.000 1.203 83 A CA 2.543 54.149 52.037 -0.718 0.000 0.638 83 A CB -1.128 17.373 19.000 -0.832 0.000 0.831 83 A HN 0.492 nan 8.150 nan 0.000 0.450 84 S N -0.924 114.694 115.700 -0.136 0.000 2.370 84 S HA -0.197 4.274 4.470 0.002 0.000 0.226 84 S C 1.979 176.578 174.600 -0.002 0.000 1.033 84 S CA 1.533 59.718 58.200 -0.025 0.000 1.011 84 S CB -0.311 62.885 63.200 -0.005 0.000 0.852 84 S HN 0.755 nan 8.310 nan 0.000 0.457 85 E N 0.976 121.153 120.200 -0.039 0.000 2.028 85 E HA -0.118 4.233 4.350 0.002 0.000 0.191 85 E C 2.012 178.604 176.600 -0.014 0.000 0.988 85 E CA 1.072 57.455 56.400 -0.028 0.000 0.799 85 E CB -0.209 29.457 29.700 -0.057 0.000 0.755 85 E HN 0.464 nan 8.360 nan 0.000 0.447 86 I N 1.442 122.002 120.570 -0.016 0.000 2.127 86 I HA -0.302 3.869 4.170 0.002 0.000 0.241 86 I C 2.140 178.351 176.117 0.157 0.000 1.075 86 I CA 1.099 62.427 61.300 0.046 0.000 1.334 86 I CB -0.499 37.578 38.000 0.129 0.000 1.040 86 I HN 0.188 nan 8.210 nan 0.000 0.405 87 N N 1.192 120.018 118.700 0.209 0.000 2.205 87 N HA -0.126 4.616 4.740 0.002 0.000 0.186 87 N C 1.828 177.453 175.510 0.191 0.000 1.015 87 N CA 1.496 54.700 53.050 0.256 0.000 0.862 87 N CB -0.698 37.944 38.487 0.259 0.000 0.986 87 N HN 0.456 nan 8.380 nan 0.000 0.429 88 G N 1.261 110.141 108.800 0.133 0.000 2.404 88 G HA2 -0.221 3.741 3.960 0.002 0.000 0.215 88 G HA3 -0.221 3.741 3.960 0.002 0.000 0.215 88 G C 1.584 176.567 174.900 0.138 0.000 1.174 88 G CA 0.568 45.739 45.100 0.120 0.000 0.780 88 G HN 0.305 nan 8.290 nan 0.000 0.537 89 K N -0.044 120.428 120.400 0.119 0.000 2.097 89 K HA 0.060 4.381 4.320 0.002 0.000 0.206 89 K C 2.508 179.339 176.600 0.385 0.000 1.049 89 K CA 0.697 57.092 56.287 0.179 0.000 0.933 89 K CB -0.293 32.155 32.500 -0.086 0.000 0.717 89 K HN 0.265 nan 8.250 nan 0.000 0.442 90 L N 0.681 122.119 121.223 0.358 0.000 1.994 90 L HA -0.201 4.140 4.340 0.002 0.000 0.208 90 L C 2.547 179.529 176.870 0.187 0.000 1.071 90 L CA 1.414 56.453 54.840 0.331 0.000 0.745 90 L CB -0.447 41.784 42.059 0.287 0.000 0.892 90 L HN 0.174 nan 8.230 nan 0.000 0.431 91 R N -0.405 120.232 120.500 0.227 0.000 2.096 91 R HA -0.213 4.128 4.340 0.002 0.000 0.235 91 R C 2.254 178.640 176.300 0.144 0.000 1.127 91 R CA 1.430 57.682 56.100 0.255 0.000 0.968 91 R CB -0.364 30.078 30.300 0.237 0.000 0.861 91 R HN 0.479 nan 8.270 nan 0.000 0.440 92 Q N 0.891 120.765 119.800 0.123 0.000 2.079 92 Q HA -0.130 4.212 4.340 0.002 0.000 0.200 92 Q C 1.006 177.022 176.000 0.026 0.000 0.974 92 Q CA 1.354 57.208 55.803 0.085 0.000 0.840 92 Q CB 0.052 28.853 28.738 0.105 0.000 0.898 92 Q HN 0.163 nan 8.270 nan 0.000 0.430 93 N N 0.379 119.092 118.700 0.021 0.000 2.421 93 N HA 0.012 4.754 4.740 0.002 0.000 0.201 93 N C -0.790 174.563 175.510 -0.262 0.000 1.198 93 N CA 0.196 53.187 53.050 -0.099 0.000 0.838 93 N CB 0.127 38.523 38.487 -0.151 0.000 1.011 93 N HN 0.145 nan 8.380 nan 0.000 0.463 94 K N -1.362 118.825 120.400 -0.356 0.000 3.035 94 K HA -0.251 4.070 4.320 0.002 0.000 0.262 94 K C 0.776 176.547 176.600 -1.382 0.000 1.024 94 K CA 0.395 56.168 56.287 -0.855 0.000 0.748 94 K CB -1.763 30.471 32.500 -0.444 0.000 1.247 94 K HN 0.469 nan 8.250 nan 0.000 0.482 95 G N -1.400 106.853 108.800 -0.911 0.000 2.225 95 G HA2 -0.341 3.620 3.960 0.002 0.000 0.254 95 G HA3 -0.341 3.620 3.960 0.002 0.000 0.254 95 G C 0.241 175.041 174.900 -0.168 0.000 0.988 95 G CA 0.205 45.094 45.100 -0.351 0.000 0.625 95 G HN 0.798 nan 8.290 nan 0.000 0.527 96 V N -0.073 119.671 119.914 -0.283 0.000 2.863 96 V HA 0.757 4.878 4.120 0.002 0.000 0.307 96 V C 1.812 177.611 176.094 -0.492 0.000 1.061 96 V CA -0.328 61.803 62.300 -0.280 0.000 1.024 96 V CB 1.457 33.129 31.823 -0.252 0.000 1.049 96 V HN 0.763 nan 8.190 nan 0.000 0.471 97 I N -1.413 118.893 120.570 -0.439 0.000 3.578 97 I HA 0.285 4.456 4.170 0.002 0.000 0.295 97 I C 0.549 176.261 176.117 -0.675 0.000 1.280 97 I CA -0.219 60.684 61.300 -0.661 0.000 1.347 97 I CB -0.752 37.176 38.000 -0.121 0.000 1.051 97 I HN 0.640 nan 8.210 nan 0.000 0.460 98 N N 3.327 121.758 118.700 -0.448 0.000 2.223 98 N HA 0.122 4.864 4.740 0.002 0.000 0.271 98 N C 1.276 176.637 175.510 -0.249 0.000 1.315 98 N CA 1.626 54.514 53.050 -0.270 0.000 0.835 98 N CB 0.125 38.489 38.487 -0.205 0.000 1.066 98 N HN 0.596 nan 8.380 nan 0.000 0.486 99 G N 1.186 109.937 108.800 -0.082 0.000 2.162 99 G HA2 -0.295 3.667 3.960 0.002 0.000 0.260 99 G HA3 -0.295 3.667 3.960 0.002 0.000 0.260 99 G C 0.033 175.057 174.900 0.207 0.000 0.976 99 G CA -0.412 44.708 45.100 0.033 0.000 0.655 99 G HN 0.530 nan 8.290 nan 0.000 0.533 100 F N 2.167 122.125 119.950 0.013 0.000 2.389 100 F HA 0.340 4.868 4.527 0.002 0.000 0.337 100 F C -0.846 174.967 175.800 0.022 0.000 1.112 100 F CA -2.081 55.933 58.000 0.022 0.000 1.192 100 F CB 1.031 40.051 39.000 0.032 0.000 1.185 100 F HN -0.055 nan 8.300 nan 0.000 0.552 101 P HA -0.056 nan 4.420 nan 0.000 0.268 101 P C 0.349 177.703 177.300 0.090 0.000 1.205 101 P CA 0.153 63.306 63.100 0.089 0.000 0.771 101 P CB 1.389 33.107 31.700 0.030 0.000 0.858 102 S N 3.398 119.140 115.700 0.071 0.000 2.407 102 S HA -0.283 4.188 4.470 0.002 0.000 0.244 102 S C 1.768 176.403 174.600 0.060 0.000 1.077 102 S CA 2.069 60.307 58.200 0.063 0.000 1.159 102 S CB -0.718 62.508 63.200 0.044 0.000 1.045 102 S HN 0.492 nan 8.310 nan 0.000 0.438 103 N N 1.007 119.731 118.700 0.041 0.000 2.061 103 N HA -0.132 4.609 4.740 0.002 0.000 0.193 103 N C 1.727 177.261 175.510 0.040 0.000 1.030 103 N CA 1.625 54.695 53.050 0.033 0.000 0.856 103 N CB -0.774 37.723 38.487 0.016 0.000 1.023 103 N HN 0.432 nan 8.380 nan 0.000 0.424 104 L N 1.400 122.641 121.223 0.031 0.000 2.056 104 L HA 0.021 4.363 4.340 0.002 0.000 0.207 104 L C 2.087 179.026 176.870 0.115 0.000 1.078 104 L CA 1.120 55.975 54.840 0.025 0.000 0.749 104 L CB -0.488 41.509 42.059 -0.103 0.000 0.901 104 L HN 0.101 nan 8.230 nan 0.000 0.433 105 I N -0.487 120.180 120.570 0.161 0.000 2.226 105 I HA -0.319 3.852 4.170 0.002 0.000 0.245 105 I C 2.561 178.758 176.117 0.133 0.000 1.100 105 I CA 1.524 62.940 61.300 0.193 0.000 1.374 105 I CB -0.304 37.796 38.000 0.166 0.000 1.057 105 I HN 0.313 nan 8.210 nan 0.000 0.413 106 K N 0.590 121.047 120.400 0.095 0.000 2.097 106 K HA -0.202 4.120 4.320 0.002 0.000 0.205 106 K C 2.112 178.757 176.600 0.075 0.000 1.050 106 K CA 1.308 57.639 56.287 0.073 0.000 0.938 106 K CB 0.038 32.570 32.500 0.053 0.000 0.718 106 K HN 0.360 nan 8.250 nan 0.000 0.442 107 Q N 0.029 119.875 119.800 0.078 0.000 2.046 107 Q HA -0.127 4.215 4.340 0.002 0.000 0.200 107 Q C 2.126 178.187 176.000 0.101 0.000 0.975 107 Q CA 1.530 57.376 55.803 0.071 0.000 0.836 107 Q CB 0.032 28.808 28.738 0.063 0.000 0.896 107 Q HN 0.122 nan 8.270 nan 0.000 0.428 108 V N 1.571 121.583 119.914 0.163 0.000 2.287 108 V HA -0.283 3.838 4.120 0.002 0.000 0.248 108 V C 1.968 178.193 176.094 0.218 0.000 1.053 108 V CA 2.058 64.513 62.300 0.257 0.000 1.027 108 V CB -0.535 31.478 31.823 0.317 0.000 0.646 108 V HN 0.387 nan 8.190 nan 0.000 0.447 109 E N -0.122 120.169 120.200 0.153 0.000 2.077 109 E HA -0.203 4.149 4.350 0.002 0.000 0.193 109 E C 2.247 178.906 176.600 0.097 0.000 0.989 109 E CA 1.246 57.715 56.400 0.116 0.000 0.800 109 E CB -0.219 29.530 29.700 0.083 0.000 0.746 109 E HN 0.500 nan 8.360 nan 0.000 0.452 110 L N 0.708 121.976 121.223 0.075 0.000 2.056 110 L HA -0.178 4.163 4.340 0.002 0.000 0.207 110 L C 2.534 179.419 176.870 0.025 0.000 1.078 110 L CA 0.727 55.590 54.840 0.039 0.000 0.749 110 L CB -0.274 41.798 42.059 0.022 0.000 0.901 110 L HN 0.171 nan 8.230 nan 0.000 0.433 111 L N -0.353 120.891 121.223 0.036 0.000 2.012 111 L HA -0.274 4.068 4.340 0.002 0.000 0.210 111 L C 2.327 179.299 176.870 0.170 0.000 1.073 111 L CA 1.364 56.194 54.840 -0.017 0.000 0.748 111 L CB -0.517 41.480 42.059 -0.103 0.000 0.891 111 L HN 0.332 nan 8.230 nan 0.000 0.431 112 D N -0.273 120.308 120.400 0.302 0.000 2.123 112 D HA -0.245 4.396 4.640 0.002 0.000 0.196 112 D C 2.048 178.509 176.300 0.268 0.000 0.992 112 D CA 1.310 55.525 54.000 0.358 0.000 0.833 112 D CB -0.104 40.829 40.800 0.222 0.000 0.954 112 D HN 0.258 nan 8.370 nan 0.000 0.455 113 K N 0.807 121.291 120.400 0.140 0.000 2.148 113 K HA -0.106 4.215 4.320 0.002 0.000 0.204 113 K C 2.122 178.744 176.600 0.037 0.000 1.050 113 K CA 1.228 57.563 56.287 0.081 0.000 0.942 113 K CB 0.051 32.578 32.500 0.044 0.000 0.724 113 K HN 0.092 nan 8.250 nan 0.000 0.446 114 S N 0.045 115.723 115.700 -0.036 0.000 2.400 114 S HA -0.160 4.312 4.470 0.002 0.000 0.232 114 S C 1.669 176.124 174.600 -0.241 0.000 1.025 114 S CA 0.923 59.016 58.200 -0.179 0.000 0.993 114 S CB -0.649 62.368 63.200 -0.306 0.000 0.808 114 S HN 0.306 nan 8.310 nan 0.000 0.478 115 F N 2.624 122.530 119.950 -0.075 0.000 2.546 115 F HA 0.126 4.655 4.527 0.003 0.000 0.298 115 F C 2.171 177.922 175.800 -0.081 0.000 1.120 115 F CA 0.429 58.375 58.000 -0.089 0.000 1.456 115 F CB -0.651 38.329 39.000 -0.034 0.000 1.088 115 F HN 0.219 nan 8.300 nan 0.000 0.572 116 N N 0.433 119.184 118.700 0.086 0.000 2.309 116 N HA -0.123 4.618 4.740 0.002 0.000 0.182 116 N C 1.388 176.895 175.510 -0.005 0.000 1.018 116 N CA 1.077 54.153 53.050 0.044 0.000 0.876 116 N CB -0.194 38.311 38.487 0.030 0.000 0.972 116 N HN 0.318 nan 8.380 nan 0.000 0.434 117 K N -0.526 119.832 120.400 -0.069 0.000 2.367 117 K HA 0.263 4.585 4.320 0.002 0.000 0.194 117 K C 0.056 176.519 176.600 -0.229 0.000 1.027 117 K CA 0.217 56.443 56.287 -0.103 0.000 1.075 117 K CB 0.479 32.919 32.500 -0.101 0.000 0.845 117 K HN 0.092 nan 8.250 nan 0.000 0.529 118 M N 2.233 121.640 119.600 -0.321 0.000 2.065 118 M HA 0.271 4.752 4.480 0.002 0.000 0.332 118 M C -0.972 175.281 176.300 -0.079 0.000 0.988 118 M CA -0.434 54.551 55.300 -0.526 0.000 0.944 118 M CB 1.081 33.170 32.600 -0.852 0.000 1.357 118 M HN -0.258 nan 8.290 nan 0.000 0.388 119 K N 1.320 121.737 120.400 0.029 0.000 2.371 119 K HA 0.470 4.792 4.320 0.002 0.000 0.251 119 K C -0.373 176.322 176.600 0.158 0.000 0.934 119 K CA -0.611 55.739 56.287 0.105 0.000 0.798 119 K CB 2.456 35.005 32.500 0.082 0.000 1.204 119 K HN 0.417 nan 8.250 nan 0.000 0.427 120 T N 2.656 117.333 114.554 0.205 0.000 2.884 120 T HA 0.189 4.541 4.350 0.002 0.000 0.298 120 T C -1.537 173.301 174.700 0.229 0.000 0.998 120 T CA -1.478 60.797 62.100 0.292 0.000 1.124 120 T CB 0.498 69.593 68.868 0.379 0.000 0.931 120 T HN 0.276 nan 8.240 nan 0.000 0.531 121 P HA 0.129 nan 4.420 nan 0.000 0.249 121 P C -0.184 177.228 177.300 0.186 0.000 1.229 121 P CA 0.370 63.577 63.100 0.179 0.000 0.788 121 P CB 0.102 31.888 31.700 0.142 0.000 1.072 122 E N -1.705 118.634 120.200 0.233 0.000 2.447 122 E HA 0.330 4.681 4.350 0.002 0.000 0.279 122 E C -1.059 175.589 176.600 0.080 0.000 1.053 122 E CA -1.104 55.373 56.400 0.129 0.000 0.840 122 E CB -0.062 29.719 29.700 0.136 0.000 1.409 122 E HN -0.309 nan 8.360 nan 0.000 0.461 123 N N 1.068 119.724 118.700 -0.072 0.000 2.468 123 N HA 0.318 5.059 4.740 0.002 0.000 0.265 123 N C -0.312 175.182 175.510 -0.028 0.000 1.199 123 N CA 0.183 53.113 53.050 -0.200 0.000 0.928 123 N CB 0.261 38.284 38.487 -0.773 0.000 1.059 123 N HN 0.491 nan 8.380 nan 0.000 0.467 124 I N -2.057 118.625 120.570 0.187 0.000 2.969 124 I HA 0.535 4.707 4.170 0.002 0.000 0.307 124 I C -0.765 175.484 176.117 0.219 0.000 1.149 124 I CA -1.100 60.283 61.300 0.139 0.000 1.008 124 I CB 1.993 40.041 38.000 0.080 0.000 1.232 124 I HN -0.042 nan 8.210 nan 0.000 0.435 125 M N 4.781 124.441 119.600 0.100 0.000 2.238 125 M HA 0.596 5.078 4.480 0.002 0.000 0.350 125 M C -0.771 175.542 176.300 0.022 0.000 1.138 125 M CA -0.404 54.877 55.300 -0.032 0.000 1.040 125 M CB 1.423 33.948 32.600 -0.124 0.000 1.639 125 M HN 0.575 nan 8.290 nan 0.000 0.451 126 L N 2.639 123.827 121.223 -0.058 0.000 2.323 126 L HA 0.723 5.064 4.340 0.002 0.000 0.265 126 L C -1.159 175.667 176.870 -0.074 0.000 1.012 126 L CA -0.662 54.261 54.840 0.138 0.000 0.820 126 L CB 2.038 44.220 42.059 0.206 0.000 1.334 126 L HN 0.452 nan 8.230 nan 0.000 0.427 127 F N 0.349 120.364 119.950 0.109 0.000 2.593 127 F HA 0.800 5.329 4.527 0.002 0.000 0.320 127 F C -0.187 175.629 175.800 0.027 0.000 1.060 127 F CA -0.837 57.178 58.000 0.025 0.000 0.940 127 F CB 2.026 41.031 39.000 0.009 0.000 1.268 127 F HN 0.395 nan 8.300 nan 0.000 0.475 128 R N -0.037 120.545 120.500 0.137 0.000 2.634 128 R HA 0.745 5.087 4.340 0.002 0.000 0.263 128 R C -1.561 174.714 176.300 -0.041 0.000 1.060 128 R CA -1.131 54.982 56.100 0.022 0.000 0.898 128 R CB 1.357 31.667 30.300 0.016 0.000 1.253 128 R HN 0.884 nan 8.270 nan 0.000 0.461 129 G N 1.071 109.861 108.800 -0.017 0.000 2.416 129 G HA2 0.548 4.509 3.960 0.002 0.000 0.329 129 G HA3 0.548 4.509 3.960 0.002 0.000 0.329 129 G C -1.272 173.606 174.900 -0.037 0.000 1.173 129 G CA -0.456 44.652 45.100 0.012 0.000 0.929 129 G HN 0.594 nan 8.290 nan 0.000 0.475 130 D N 0.364 120.713 120.400 -0.085 0.000 2.601 130 D HA 0.296 4.938 4.640 0.002 0.000 0.230 130 D C -0.891 175.422 176.300 0.021 0.000 1.106 130 D CA -0.399 53.551 54.000 -0.083 0.000 0.873 130 D CB 2.849 43.448 40.800 -0.336 0.000 1.515 130 D HN 0.244 nan 8.370 nan 0.000 0.468 131 D N 0.388 120.836 120.400 0.080 0.000 2.388 131 D HA 0.195 4.836 4.640 0.002 0.000 0.254 131 D C -1.461 174.921 176.300 0.137 0.000 1.111 131 D CA -1.572 52.489 54.000 0.101 0.000 0.993 131 D CB 1.236 42.098 40.800 0.103 0.000 1.118 131 D HN -0.081 nan 8.370 nan 0.000 0.502 132 P HA -0.221 nan 4.420 nan 0.000 0.218 132 P C 0.928 178.338 177.300 0.183 0.000 1.154 132 P CA 2.035 65.234 63.100 0.165 0.000 0.872 132 P CB 0.120 31.919 31.700 0.165 0.000 0.790 133 A N -1.763 121.159 122.820 0.170 0.000 2.131 133 A HA -0.227 4.094 4.320 0.002 0.000 0.220 133 A C 2.107 179.782 177.584 0.153 0.000 1.158 133 A CA 1.239 53.373 52.037 0.162 0.000 0.665 133 A CB -1.814 17.269 19.000 0.138 0.000 0.795 133 A HN 0.251 nan 8.150 nan 0.000 0.460 134 Y N 0.348 120.670 120.300 0.037 0.000 2.333 134 Y HA -0.084 4.468 4.550 0.002 0.000 0.290 134 Y C 1.565 177.426 175.900 -0.065 0.000 1.144 134 Y CA 1.614 59.706 58.100 -0.013 0.000 1.228 134 Y CB -0.177 38.252 38.460 -0.053 0.000 0.985 134 Y HN 0.242 nan 8.280 nan 0.000 0.542 135 L N -0.152 120.944 121.223 -0.212 0.000 2.509 135 L HA 0.293 4.635 4.340 0.002 0.000 0.222 135 L C 0.837 177.736 176.870 0.048 0.000 1.123 135 L CA 0.455 55.107 54.840 -0.313 0.000 0.856 135 L CB -0.505 41.186 42.059 -0.614 0.000 0.985 135 L HN 0.385 nan 8.230 nan 0.000 0.456 136 G N -0.877 108.012 108.800 0.148 0.000 2.379 136 G HA2 -0.118 3.843 3.960 0.002 0.000 0.609 136 G HA3 -0.118 3.843 3.960 0.002 0.000 0.609 136 G C 0.456 175.515 174.900 0.265 0.000 1.484 136 G CA -0.208 45.037 45.100 0.242 0.000 0.921 136 G HN 0.013 nan 8.290 nan 0.000 0.658 137 T N -1.407 113.249 114.554 0.171 0.000 2.869 137 T HA -0.161 4.191 4.350 0.002 0.000 0.270 137 T C 1.919 176.692 174.700 0.122 0.000 1.082 137 T CA 2.233 64.412 62.100 0.132 0.000 1.123 137 T CB -0.241 68.679 68.868 0.087 0.000 0.856 137 T HN 0.893 nan 8.240 nan 0.000 0.499 138 E N 0.761 121.038 120.200 0.127 0.000 2.204 138 E HA -0.087 4.264 4.350 0.002 0.000 0.194 138 E C 1.398 177.943 176.600 -0.093 0.000 0.989 138 E CA 0.828 57.219 56.400 -0.015 0.000 0.824 138 E CB -0.654 28.978 29.700 -0.113 0.000 0.756 138 E HN 0.639 nan 8.360 nan 0.000 0.477 139 F N 1.532 121.518 119.950 0.060 0.000 2.754 139 F HA 0.160 4.688 4.527 0.002 0.000 0.297 139 F C 2.593 178.435 175.800 0.071 0.000 1.122 139 F CA -0.006 58.038 58.000 0.074 0.000 1.400 139 F CB -0.119 38.943 39.000 0.104 0.000 1.117 139 F HN -0.048 nan 8.300 nan 0.000 0.587 140 Q N 0.838 120.774 119.800 0.226 0.000 2.156 140 Q HA -0.250 4.092 4.340 0.002 0.000 0.211 140 Q C 0.865 176.934 176.000 0.115 0.000 0.995 140 Q CA 1.825 57.721 55.803 0.155 0.000 0.877 140 Q CB -0.084 28.723 28.738 0.115 0.000 0.920 140 Q HN 0.401 nan 8.270 nan 0.000 0.416 141 N N -1.450 117.301 118.700 0.085 0.000 2.177 141 N HA 0.030 4.771 4.740 0.002 0.000 0.218 141 N C 0.749 176.290 175.510 0.052 0.000 1.182 141 N CA 0.776 53.862 53.050 0.060 0.000 0.882 141 N CB 1.139 39.649 38.487 0.038 0.000 1.052 141 N HN 0.286 nan 8.380 nan 0.000 0.519 142 T N -2.282 112.308 114.554 0.059 0.000 2.971 142 T HA 0.112 4.464 4.350 0.002 0.000 0.252 142 T C 1.775 176.536 174.700 0.102 0.000 1.022 142 T CA -0.148 61.974 62.100 0.038 0.000 0.980 142 T CB 0.055 68.890 68.868 -0.056 0.000 1.044 142 T HN -0.072 nan 8.240 nan 0.000 0.501 143 L N 1.098 122.434 121.223 0.188 0.000 2.012 143 L HA 0.325 4.667 4.340 0.002 0.000 0.210 143 L C 0.455 177.414 176.870 0.148 0.000 1.073 143 L CA 1.619 56.603 54.840 0.240 0.000 0.748 143 L CB -0.505 41.714 42.059 0.267 0.000 0.891 143 L HN 0.343 nan 8.230 nan 0.000 0.431 144 L N 0.466 121.754 121.223 0.108 0.000 2.307 144 L HA 0.327 4.669 4.340 0.002 0.000 0.284 144 L C -0.419 176.484 176.870 0.054 0.000 1.023 144 L CA -0.789 54.094 54.840 0.072 0.000 0.810 144 L CB 1.303 43.398 42.059 0.060 0.000 1.231 144 L HN 0.306 nan 8.230 nan 0.000 0.423 145 N N 0.402 119.128 118.700 0.043 0.000 2.530 145 N HA 0.349 5.090 4.740 0.002 0.000 0.283 145 N C 0.614 176.139 175.510 0.024 0.000 1.238 145 N CA -0.767 52.302 53.050 0.032 0.000 0.971 145 N CB 0.681 39.185 38.487 0.030 0.000 1.195 145 N HN 0.384 nan 8.380 nan 0.000 0.583 146 S N 0.269 115.981 115.700 0.019 0.000 2.429 146 S HA -0.313 4.159 4.470 0.002 0.000 0.263 146 S C 1.330 175.937 174.600 0.012 0.000 1.084 146 S CA 2.154 60.363 58.200 0.015 0.000 1.284 146 S CB -1.094 62.113 63.200 0.012 0.000 1.192 146 S HN 0.851 nan 8.310 nan 0.000 0.436 147 N N 1.549 120.255 118.700 0.010 0.000 2.513 147 N HA 0.011 4.753 4.740 0.002 0.000 0.187 147 N C 1.118 176.631 175.510 0.006 0.000 1.056 147 N CA 1.113 54.166 53.050 0.007 0.000 0.907 147 N CB -0.856 37.633 38.487 0.005 0.000 0.954 147 N HN 0.715 nan 8.380 nan 0.000 0.445 148 G N -0.285 108.522 108.800 0.010 0.000 2.131 148 G HA2 -0.229 3.732 3.960 0.002 0.000 0.201 148 G HA3 -0.229 3.732 3.960 0.002 0.000 0.201 148 G C -0.046 174.858 174.900 0.008 0.000 1.000 148 G CA 0.286 45.392 45.100 0.011 0.000 0.680 148 G HN 0.777 nan 8.290 nan 0.000 0.514 149 T N -1.019 113.540 114.554 0.008 0.000 2.859 149 T HA 0.709 5.060 4.350 0.002 0.000 0.281 149 T C 0.581 175.288 174.700 0.012 0.000 1.005 149 T CA -1.112 60.988 62.100 0.001 0.000 1.025 149 T CB 1.858 70.724 68.868 -0.004 0.000 0.977 149 T HN 0.385 nan 8.240 nan 0.000 0.458 150 I N 3.244 123.812 120.570 -0.003 0.000 2.742 150 I HA 0.017 4.189 4.170 0.002 0.000 0.287 150 I C 0.942 177.085 176.117 0.042 0.000 1.186 150 I CA 0.055 61.365 61.300 0.016 0.000 1.417 150 I CB -0.906 37.058 38.000 -0.060 0.000 1.377 150 I HN 0.819 nan 8.210 nan 0.000 0.556 151 N N 5.430 124.184 118.700 0.090 0.000 2.475 151 N HA -0.022 4.719 4.740 0.002 0.000 0.267 151 N C 0.905 176.504 175.510 0.149 0.000 1.169 151 N CA 0.008 53.116 53.050 0.098 0.000 0.947 151 N CB 0.766 39.310 38.487 0.095 0.000 1.061 151 N HN 0.272 nan 8.380 nan 0.000 0.466 152 K N 1.681 122.158 120.400 0.128 0.000 2.044 152 K HA -0.103 4.218 4.320 0.002 0.000 0.210 152 K C 1.432 178.152 176.600 0.200 0.000 1.049 152 K CA 1.818 58.215 56.287 0.183 0.000 0.927 152 K CB -0.557 32.018 32.500 0.125 0.000 0.713 152 K HN 0.681 nan 8.250 nan 0.000 0.443 153 T N 0.313 114.942 114.554 0.125 0.000 2.684 153 T HA -0.196 4.155 4.350 0.002 0.000 0.267 153 T C 1.825 176.597 174.700 0.120 0.000 1.036 153 T CA 1.595 63.749 62.100 0.090 0.000 1.148 153 T CB -0.496 68.397 68.868 0.042 0.000 0.863 153 T HN 0.356 nan 8.240 nan 0.000 0.436 154 A N 1.063 123.979 122.820 0.159 0.000 1.902 154 A HA -0.033 4.289 4.320 0.002 0.000 0.217 154 A C 2.014 179.865 177.584 0.445 0.000 1.181 154 A CA 1.350 53.541 52.037 0.258 0.000 0.623 154 A CB -0.943 18.220 19.000 0.272 0.000 0.818 154 A HN 0.475 nan 8.150 nan 0.000 0.443 155 F N 1.146 121.215 119.950 0.198 0.000 2.171 155 F HA -0.113 4.415 4.527 0.001 0.000 0.300 155 F C 2.091 177.977 175.800 0.142 0.000 1.090 155 F CA 1.830 59.925 58.000 0.157 0.000 1.293 155 F CB -0.092 38.966 39.000 0.096 0.000 1.013 155 F HN 0.240 nan 8.300 nan 0.000 0.486 156 E N 0.708 120.911 120.200 0.004 0.000 2.072 156 E HA -0.162 4.190 4.350 0.002 0.000 0.191 156 E C 2.168 178.738 176.600 -0.050 0.000 0.985 156 E CA 1.099 57.428 56.400 -0.119 0.000 0.801 156 E CB -0.429 29.264 29.700 -0.012 0.000 0.750 156 E HN 0.484 nan 8.360 nan 0.000 0.452 157 K N 0.851 121.306 120.400 0.092 0.000 2.057 157 K HA -0.048 4.273 4.320 0.002 0.000 0.207 157 K C 2.227 178.985 176.600 0.264 0.000 1.049 157 K CA 1.173 57.560 56.287 0.167 0.000 0.931 157 K CB -0.169 32.426 32.500 0.159 0.000 0.714 157 K HN 0.043 nan 8.250 nan 0.000 0.440 158 A N 1.965 124.983 122.820 0.331 0.000 1.877 158 A HA -0.212 4.109 4.320 0.002 0.000 0.216 158 A C 2.004 179.600 177.584 0.022 0.000 1.186 158 A CA 1.586 53.661 52.037 0.063 0.000 0.620 158 A CB -0.352 18.624 19.000 -0.041 0.000 0.822 158 A HN 0.183 nan 8.150 nan 0.000 0.443 159 K N -0.577 119.742 120.400 -0.136 0.000 2.032 159 K HA -0.124 4.198 4.320 0.002 0.000 0.209 159 K C 2.308 178.838 176.600 -0.115 0.000 1.048 159 K CA 1.236 57.411 56.287 -0.186 0.000 0.927 159 K CB -0.335 31.937 32.500 -0.381 0.000 0.712 159 K HN 0.447 nan 8.250 nan 0.000 0.441 160 A N 1.390 124.143 122.820 -0.112 0.000 1.972 160 A HA -0.210 4.111 4.320 0.002 0.000 0.219 160 A C 1.985 179.479 177.584 -0.150 0.000 1.169 160 A CA 1.664 53.640 52.037 -0.102 0.000 0.635 160 A CB -0.301 18.654 19.000 -0.075 0.000 0.810 160 A HN 0.238 nan 8.150 nan 0.000 0.446 161 K N -2.300 117.968 120.400 -0.220 0.000 2.167 161 K HA 0.022 4.343 4.320 0.002 0.000 0.203 161 K C 0.797 176.974 176.600 -0.705 0.000 1.052 161 K CA 1.217 57.205 56.287 -0.498 0.000 0.956 161 K CB -0.051 32.043 32.500 -0.678 0.000 0.735 161 K HN 0.451 nan 8.250 nan 0.000 0.451 162 F N -0.109 119.767 119.950 -0.123 0.000 2.778 162 F HA 0.192 4.720 4.527 0.002 0.000 0.314 162 F C 0.166 175.880 175.800 -0.143 0.000 1.073 162 F CA -0.830 57.086 58.000 -0.140 0.000 1.218 162 F CB 0.048 38.964 39.000 -0.140 0.000 1.037 162 F HN -0.132 nan 8.300 nan 0.000 0.594 163 L N 2.476 123.720 121.223 0.033 0.000 2.601 163 L HA 0.023 4.364 4.340 0.002 0.000 0.277 163 L C 0.918 177.752 176.870 -0.060 0.000 1.219 163 L CA 0.052 54.880 54.840 -0.021 0.000 0.915 163 L CB -0.742 41.292 42.059 -0.040 0.000 1.160 163 L HN 0.461 nan 8.230 nan 0.000 0.494 164 N N 1.972 120.614 118.700 -0.097 0.000 2.721 164 N HA -0.249 4.492 4.740 0.002 0.000 0.249 164 N C -0.961 174.408 175.510 -0.234 0.000 1.072 164 N CA 1.615 54.615 53.050 -0.084 0.000 0.710 164 N CB -0.597 37.945 38.487 0.092 0.000 0.993 164 N HN 0.789 nan 8.380 nan 0.000 0.547 165 K N -0.567 119.559 120.400 -0.456 0.000 2.400 165 K HA 0.410 4.731 4.320 0.002 0.000 0.246 165 K C -1.083 175.299 176.600 -0.363 0.000 0.995 165 K CA -0.954 55.171 56.287 -0.270 0.000 0.840 165 K CB 0.936 33.364 32.500 -0.119 0.000 1.293 165 K HN 0.013 nan 8.250 nan 0.000 0.445 166 D N 1.232 121.574 120.400 -0.096 0.000 2.225 166 D HA 0.249 4.891 4.640 0.002 0.000 0.249 166 D C -0.677 175.511 176.300 -0.187 0.000 1.052 166 D CA -0.087 53.866 54.000 -0.077 0.000 0.909 166 D CB 1.140 41.944 40.800 0.006 0.000 1.186 166 D HN 0.249 nan 8.370 nan 0.000 0.431 167 R N 1.978 122.252 120.500 -0.376 0.000 2.575 167 R HA 0.489 4.831 4.340 0.002 0.000 0.293 167 R C -1.664 174.262 176.300 -0.622 0.000 0.983 167 R CA -0.850 54.962 56.100 -0.481 0.000 0.887 167 R CB 0.972 30.929 30.300 -0.572 0.000 1.184 167 R HN 0.281 nan 8.270 nan 0.000 0.445 168 L N 3.089 124.040 121.223 -0.453 0.000 2.295 168 L HA 0.498 4.840 4.340 0.002 0.000 0.285 168 L C -0.969 175.598 176.870 -0.505 0.000 1.035 168 L CA -0.192 54.356 54.840 -0.488 0.000 0.806 168 L CB 1.553 43.299 42.059 -0.522 0.000 1.214 168 L HN 0.680 nan 8.230 nan 0.000 0.426 169 E N 3.086 123.056 120.200 -0.383 0.000 2.145 169 E HA 0.247 4.598 4.350 0.002 0.000 0.270 169 E C -0.546 175.902 176.600 -0.252 0.000 0.906 169 E CA -0.136 56.128 56.400 -0.228 0.000 0.761 169 E CB 0.808 30.526 29.700 0.030 0.000 1.116 169 E HN 0.544 nan 8.360 nan 0.000 0.408 170 Y N 2.244 122.509 120.300 -0.059 0.000 2.395 170 Y HA 0.228 4.780 4.550 0.003 0.000 0.293 170 Y C 1.424 177.303 175.900 -0.034 0.000 1.123 170 Y CA 0.942 59.019 58.100 -0.038 0.000 1.227 170 Y CB -0.165 38.305 38.460 0.017 0.000 1.012 170 Y HN 0.548 nan 8.280 nan 0.000 0.552 171 G N -1.787 107.099 108.800 0.143 0.000 2.543 171 G HA2 0.298 4.259 3.960 0.002 0.000 0.290 171 G HA3 0.298 4.259 3.960 0.002 0.000 0.290 171 G C -1.291 173.597 174.900 -0.021 0.000 1.310 171 G CA -0.539 44.627 45.100 0.110 0.000 1.025 171 G HN 0.038 nan 8.290 nan 0.000 0.502 172 Y N -1.134 119.264 120.300 0.163 0.000 2.300 172 Y HA 0.434 4.986 4.550 0.002 0.000 0.328 172 Y C 0.774 176.727 175.900 0.088 0.000 1.270 172 Y CA -0.054 58.080 58.100 0.056 0.000 1.352 172 Y CB 1.158 39.563 38.460 -0.091 0.000 1.286 172 Y HN 0.111 nan 8.280 nan 0.000 0.536 173 I N 1.770 122.429 120.570 0.149 0.000 2.330 173 I HA 0.228 4.399 4.170 0.002 0.000 0.289 173 I C -0.568 175.597 176.117 0.081 0.000 1.001 173 I CA -0.374 60.964 61.300 0.063 0.000 1.193 173 I CB 1.081 39.003 38.000 -0.130 0.000 1.345 173 I HN 0.487 nan 8.210 nan 0.000 0.461 174 S N 4.443 120.209 115.700 0.110 0.000 2.475 174 S HA 0.550 5.021 4.470 0.002 0.000 0.281 174 S C 0.227 174.829 174.600 0.004 0.000 1.198 174 S CA -0.608 57.644 58.200 0.086 0.000 1.063 174 S CB 1.135 64.381 63.200 0.076 0.000 0.972 174 S HN 0.789 nan 8.310 nan 0.000 0.486 175 T N 0.084 114.663 114.554 0.041 0.000 2.804 175 T HA 0.785 5.136 4.350 0.002 0.000 0.290 175 T C -0.521 174.246 174.700 0.112 0.000 1.099 175 T CA -0.784 61.364 62.100 0.080 0.000 1.011 175 T CB 1.506 70.459 68.868 0.142 0.000 1.291 175 T HN 0.359 nan 8.240 nan 0.000 0.523 176 S N -0.140 115.669 115.700 0.182 0.000 2.599 176 S HA 0.508 4.980 4.470 0.002 0.000 0.287 176 S C 1.055 175.831 174.600 0.294 0.000 1.105 176 S CA -0.950 57.369 58.200 0.198 0.000 0.899 176 S CB 1.561 64.855 63.200 0.155 0.000 1.100 176 S HN 0.691 nan 8.310 nan 0.000 0.482 177 L N 0.621 121.998 121.223 0.258 0.000 2.362 177 L HA 0.102 4.444 4.340 0.002 0.000 0.219 177 L C 0.300 177.333 176.870 0.272 0.000 1.134 177 L CA 1.219 56.232 54.840 0.288 0.000 0.807 177 L CB -0.222 41.914 42.059 0.127 0.000 0.927 177 L HN 0.480 nan 8.230 nan 0.000 0.447 178 M N -2.052 117.584 119.600 0.059 0.000 2.664 178 M HA 0.208 4.690 4.480 0.002 0.000 0.279 178 M C -0.535 175.486 176.300 -0.465 0.000 1.275 178 M CA -0.696 54.402 55.300 -0.338 0.000 0.829 178 M CB 1.668 34.163 32.600 -0.174 0.000 1.727 178 M HN -0.303 nan 8.290 nan 0.000 0.459 179 N N 1.788 120.025 118.700 -0.771 0.000 3.050 179 N HA 0.263 5.004 4.740 0.002 0.000 0.289 179 N C -0.928 174.502 175.510 -0.134 0.000 1.209 179 N CA -0.320 52.504 53.050 -0.376 0.000 1.154 179 N CB -0.272 37.997 38.487 -0.364 0.000 1.444 179 N HN 0.503 nan 8.380 nan 0.000 0.529 180 V N 0.641 120.541 119.914 -0.023 0.000 2.999 180 V HA 0.060 4.182 4.120 0.002 0.000 0.307 180 V C 1.669 177.789 176.094 0.044 0.000 1.084 180 V CA 0.186 62.504 62.300 0.031 0.000 1.155 180 V CB 0.502 32.385 31.823 0.100 0.000 0.975 180 V HN 0.554 nan 8.190 nan 0.000 0.490 181 S N 1.053 116.751 115.700 -0.003 0.000 2.374 181 S HA -0.346 4.125 4.470 0.002 0.000 0.227 181 S C 1.799 176.338 174.600 -0.101 0.000 1.037 181 S CA 1.873 60.049 58.200 -0.040 0.000 1.024 181 S CB -0.861 62.310 63.200 -0.049 0.000 0.861 181 S HN 0.958 nan 8.310 nan 0.000 0.456 182 Q N 0.054 119.756 119.800 -0.164 0.000 2.217 182 Q HA -0.143 4.198 4.340 0.002 0.000 0.209 182 Q C 0.717 176.213 176.000 -0.840 0.000 0.988 182 Q CA 1.882 57.373 55.803 -0.519 0.000 0.878 182 Q CB -0.142 28.207 28.738 -0.649 0.000 0.909 182 Q HN 0.801 nan 8.270 nan 0.000 0.424 183 F N -2.668 117.281 119.950 -0.001 0.000 2.798 183 F HA 0.404 4.932 4.527 0.002 0.000 0.328 183 F C 1.425 177.220 175.800 -0.008 0.000 1.098 183 F CA 0.104 58.104 58.000 -0.000 0.000 1.172 183 F CB 0.155 39.162 39.000 0.010 0.000 1.072 183 F HN -0.008 nan 8.300 nan 0.000 0.555 184 A N 0.433 123.309 122.820 0.093 0.000 2.172 184 A HA 0.120 4.441 4.320 0.002 0.000 0.216 184 A C 2.316 179.912 177.584 0.020 0.000 1.154 184 A CA 1.506 53.571 52.037 0.047 0.000 0.701 184 A CB -1.118 17.886 19.000 0.006 0.000 0.789 184 A HN 0.373 nan 8.150 nan 0.000 0.465 185 G N -0.896 107.908 108.800 0.006 0.000 3.042 185 G HA2 0.171 4.133 3.960 0.002 0.000 0.212 185 G HA3 0.171 4.133 3.960 0.002 0.000 0.212 185 G C 0.775 175.682 174.900 0.012 0.000 1.166 185 G CA -0.473 44.624 45.100 -0.004 0.000 0.767 185 G HN 0.469 nan 8.290 nan 0.000 0.546 186 R N 0.578 121.100 120.500 0.037 0.000 2.582 186 R HA 0.192 4.533 4.340 0.002 0.000 0.271 186 R C -1.109 175.208 176.300 0.027 0.000 1.078 186 R CA -1.348 54.779 56.100 0.045 0.000 1.127 186 R CB 0.959 31.306 30.300 0.078 0.000 1.038 186 R HN -0.006 nan 8.270 nan 0.000 0.500 187 P HA -0.107 nan 4.420 nan 0.000 0.222 187 P C -0.030 177.276 177.300 0.011 0.000 1.147 187 P CA 1.429 64.543 63.100 0.023 0.000 0.790 187 P CB 0.361 32.087 31.700 0.044 0.000 0.780 188 I N 0.790 121.360 120.570 -0.000 0.000 2.418 188 I HA 0.310 4.481 4.170 0.002 0.000 0.287 188 I C -0.087 175.980 176.117 -0.082 0.000 1.008 188 I CA -1.007 60.270 61.300 -0.037 0.000 1.104 188 I CB 2.012 39.987 38.000 -0.042 0.000 1.264 188 I HN -0.270 nan 8.210 nan 0.000 0.438 189 I N 5.035 125.555 120.570 -0.084 0.000 2.406 189 I HA 0.378 4.549 4.170 0.002 0.000 0.290 189 I C -0.052 175.956 176.117 -0.180 0.000 0.999 189 I CA -0.293 60.956 61.300 -0.086 0.000 1.124 189 I CB 1.815 39.810 38.000 -0.008 0.000 1.289 189 I HN 0.489 nan 8.210 nan 0.000 0.441 190 T N 6.412 120.785 114.554 -0.301 0.000 2.823 190 T HA 0.440 4.791 4.350 0.002 0.000 0.279 190 T C -0.031 174.278 174.700 -0.652 0.000 0.998 190 T CA -0.832 60.933 62.100 -0.559 0.000 0.994 190 T CB 1.809 70.138 68.868 -0.897 0.000 0.960 190 T HN 0.327 nan 8.240 nan 0.000 0.448 191 K N 2.557 122.540 120.400 -0.694 0.000 2.339 191 K HA 0.443 4.765 4.320 0.002 0.000 0.264 191 K C -1.217 174.955 176.600 -0.715 0.000 0.986 191 K CA -0.555 55.280 56.287 -0.754 0.000 0.866 191 K CB 1.177 33.318 32.500 -0.599 0.000 1.103 191 K HN 0.402 nan 8.250 nan 0.000 0.441 192 F N 2.093 121.783 119.950 -0.432 0.000 2.420 192 F HA 0.293 4.822 4.527 0.003 0.000 0.342 192 F C 0.618 176.229 175.800 -0.316 0.000 1.113 192 F CA -0.700 57.103 58.000 -0.329 0.000 1.059 192 F CB 1.216 40.053 39.000 -0.272 0.000 1.128 192 F HN 0.129 nan 8.300 nan 0.000 0.475 193 K N 3.247 123.561 120.400 -0.144 0.000 2.268 193 K HA 0.487 4.808 4.320 0.002 0.000 0.276 193 K C -1.108 175.478 176.600 -0.025 0.000 1.080 193 K CA -0.410 55.617 56.287 -0.433 0.000 0.910 193 K CB 1.218 33.165 32.500 -0.923 0.000 1.163 193 K HN 0.333 nan 8.250 nan 0.000 0.465 194 V N 3.093 123.131 119.914 0.207 0.000 2.370 194 V HA 0.326 4.448 4.120 0.002 0.000 0.283 194 V C 0.235 176.546 176.094 0.362 0.000 1.023 194 V CA -0.970 61.480 62.300 0.249 0.000 0.857 194 V CB 1.253 33.180 31.823 0.174 0.000 0.985 194 V HN 0.837 nan 8.190 nan 0.000 0.443 195 A N 4.602 127.588 122.820 0.278 0.000 2.371 195 A HA 0.421 4.742 4.320 0.002 0.000 0.257 195 A C 0.417 178.060 177.584 0.097 0.000 1.089 195 A CA -0.328 51.805 52.037 0.160 0.000 0.794 195 A CB 0.193 19.270 19.000 0.127 0.000 1.029 195 A HN 0.910 nan 8.150 nan 0.000 0.488 196 K N 0.718 121.139 120.400 0.035 0.000 2.561 196 K HA 0.231 4.552 4.320 0.002 0.000 0.280 196 K C 1.180 177.822 176.600 0.069 0.000 0.975 196 K CA 1.274 57.597 56.287 0.059 0.000 1.024 196 K CB -0.168 32.344 32.500 0.020 0.000 0.883 196 K HN 1.751 nan 8.250 nan 0.000 0.496 197 G N 1.910 110.763 108.800 0.088 0.000 2.225 197 G HA2 -0.264 3.697 3.960 0.002 0.000 0.254 197 G HA3 -0.264 3.697 3.960 0.002 0.000 0.254 197 G C -0.025 174.922 174.900 0.078 0.000 0.988 197 G CA 0.282 45.427 45.100 0.074 0.000 0.625 197 G HN 0.667 nan 8.290 nan 0.000 0.527 198 S N 0.791 116.547 115.700 0.093 0.000 2.585 198 S HA 0.423 4.894 4.470 0.002 0.000 0.273 198 S C 0.551 175.207 174.600 0.094 0.000 1.339 198 S CA -0.126 58.122 58.200 0.081 0.000 1.028 198 S CB 0.974 64.226 63.200 0.087 0.000 0.906 198 S HN 0.440 nan 8.310 nan 0.000 0.528 199 K N 1.756 122.192 120.400 0.059 0.000 2.383 199 K HA 0.476 4.797 4.320 0.002 0.000 0.286 199 K C -0.402 176.277 176.600 0.132 0.000 1.051 199 K CA 0.005 56.351 56.287 0.098 0.000 0.974 199 K CB 0.487 32.985 32.500 -0.004 0.000 0.968 199 K HN 0.631 nan 8.250 nan 0.000 0.475 200 A N 2.179 125.153 122.820 0.257 0.000 2.530 200 A HA 0.569 4.890 4.320 0.002 0.000 0.297 200 A C -0.783 176.969 177.584 0.281 0.000 1.059 200 A CA -0.654 51.559 52.037 0.294 0.000 0.782 200 A CB 1.501 20.656 19.000 0.258 0.000 1.301 200 A HN 0.695 nan 8.150 nan 0.000 0.394 201 G N 0.373 109.338 108.800 0.275 0.000 2.530 201 G HA2 0.525 4.487 3.960 0.002 0.000 0.316 201 G HA3 0.525 4.487 3.960 0.002 0.000 0.316 201 G C -1.162 173.933 174.900 0.326 0.000 1.298 201 G CA -0.501 44.697 45.100 0.163 0.000 0.948 201 G HN 0.943 nan 8.290 nan 0.000 0.486 202 Y N 4.485 125.018 120.300 0.388 0.000 2.585 202 Y HA 0.317 4.869 4.550 0.002 0.000 0.354 202 Y C 1.462 177.509 175.900 0.246 0.000 1.024 202 Y CA -0.963 57.306 58.100 0.281 0.000 1.321 202 Y CB 0.598 39.186 38.460 0.213 0.000 1.151 202 Y HN 0.513 nan 8.280 nan 0.000 0.525 203 I N 0.494 120.968 120.570 -0.160 0.000 3.883 203 I HA 0.094 4.266 4.170 0.002 0.000 0.326 203 I C 1.065 176.998 176.117 -0.305 0.000 1.283 203 I CA 0.149 61.364 61.300 -0.141 0.000 1.161 203 I CB 0.159 38.124 38.000 -0.058 0.000 1.012 203 I HN 0.361 nan 8.210 nan 0.000 0.421 204 D N 3.280 123.339 120.400 -0.569 0.000 2.133 204 D HA -0.122 4.519 4.640 0.002 0.000 0.195 204 D C -0.378 175.711 176.300 -0.352 0.000 0.997 204 D CA 1.724 55.468 54.000 -0.427 0.000 0.840 204 D CB -1.303 39.214 40.800 -0.472 0.000 0.947 204 D HN 0.373 nan 8.370 nan 0.000 0.452 205 P HA -0.001 nan 4.420 nan 0.000 0.230 205 P C 1.403 178.398 177.300 -0.509 0.000 1.158 205 P CA 0.671 63.422 63.100 -0.582 0.000 0.769 205 P CB 0.056 31.066 31.700 -1.150 0.000 0.807 206 I N -2.709 117.643 120.570 -0.364 0.000 2.731 206 I HA 0.027 4.198 4.170 0.002 0.000 0.260 206 I C 0.882 176.922 176.117 -0.128 0.000 1.138 206 I CA 0.587 61.795 61.300 -0.153 0.000 1.461 206 I CB 0.197 38.181 38.000 -0.027 0.000 1.128 206 I HN -0.129 nan 8.210 nan 0.000 0.438 207 S N 0.004 115.610 115.700 -0.156 0.000 2.668 207 S HA 0.572 5.043 4.470 0.002 0.000 0.277 207 S C 0.437 174.891 174.600 -0.243 0.000 1.170 207 S CA -0.328 57.768 58.200 -0.172 0.000 0.994 207 S CB 1.702 64.880 63.200 -0.036 0.000 1.051 207 S HN 0.185 nan 8.310 nan 0.000 0.484 208 A N 3.917 126.485 122.820 -0.420 0.000 2.125 208 A HA 0.139 4.461 4.320 0.002 0.000 0.219 208 A C 1.130 178.531 177.584 -0.306 0.000 1.156 208 A CA 1.057 52.854 52.037 -0.399 0.000 0.671 208 A CB -0.763 17.943 19.000 -0.490 0.000 0.794 208 A HN 0.864 nan 8.150 nan 0.000 0.459 209 F N 0.060 119.991 119.950 -0.031 0.000 2.615 209 F HA 0.278 4.806 4.527 0.002 0.000 0.297 209 F C 1.698 177.490 175.800 -0.012 0.000 1.124 209 F CA -0.114 57.873 58.000 -0.021 0.000 1.451 209 F CB -0.074 38.911 39.000 -0.024 0.000 1.103 209 F HN 0.195 nan 8.300 nan 0.000 0.569 210 A N 1.049 123.931 122.820 0.103 0.000 2.466 210 A HA 0.424 4.745 4.320 0.002 0.000 0.238 210 A C 0.922 178.542 177.584 0.060 0.000 1.074 210 A CA 0.225 52.300 52.037 0.063 0.000 0.774 210 A CB -0.379 18.607 19.000 -0.024 0.000 1.015 210 A HN 0.285 nan 8.150 nan 0.000 0.498 211 G N -0.367 108.483 108.800 0.085 0.000 2.634 211 G HA2 0.411 4.372 3.960 0.002 0.000 0.255 211 G HA3 0.411 4.372 3.960 0.002 0.000 0.255 211 G C 0.191 175.135 174.900 0.073 0.000 1.205 211 G CA -0.314 44.866 45.100 0.132 0.000 0.884 211 G HN 0.976 nan 8.290 nan 0.000 0.549 212 Q N -0.120 119.742 119.800 0.104 0.000 2.255 212 Q HA 0.142 4.483 4.340 0.002 0.000 0.280 212 Q C 0.625 176.672 176.000 0.079 0.000 1.068 212 Q CA -0.059 55.785 55.803 0.070 0.000 0.911 212 Q CB -0.131 28.653 28.738 0.076 0.000 1.157 212 Q HN 0.521 nan 8.270 nan 0.000 0.380 213 L N 2.425 123.689 121.223 0.068 0.000 4.001 213 L HA -0.274 4.068 4.340 0.002 0.000 0.413 213 L C 0.218 177.165 176.870 0.129 0.000 1.185 213 L CA 0.690 55.630 54.840 0.167 0.000 0.963 213 L CB -1.717 40.443 42.059 0.169 0.000 1.976 213 L HN 0.752 nan 8.230 nan 0.000 0.939 214 E N 1.306 121.508 120.200 0.002 0.000 2.415 214 E HA 0.193 4.544 4.350 0.002 0.000 0.263 214 E C 0.141 176.779 176.600 0.063 0.000 0.995 214 E CA 0.008 56.426 56.400 0.030 0.000 0.915 214 E CB 0.557 30.260 29.700 0.005 0.000 0.951 214 E HN 0.124 nan 8.360 nan 0.000 0.449 215 M N 5.560 125.255 119.600 0.159 0.000 2.085 215 M HA 0.251 4.732 4.480 0.002 0.000 0.309 215 M C -1.046 175.361 176.300 0.178 0.000 0.947 215 M CA -1.019 54.419 55.300 0.230 0.000 0.918 215 M CB 1.041 33.824 32.600 0.304 0.000 1.504 215 M HN 0.541 nan 8.290 nan 0.000 0.420 216 L N 5.242 126.576 121.223 0.185 0.000 2.292 216 L HA 0.582 4.923 4.340 0.002 0.000 0.284 216 L C -1.167 175.900 176.870 0.328 0.000 1.065 216 L CA 0.014 54.975 54.840 0.203 0.000 0.806 216 L CB 0.648 42.782 42.059 0.125 0.000 1.175 216 L HN 0.623 nan 8.230 nan 0.000 0.431 217 L N 6.825 128.148 121.223 0.167 0.000 2.334 217 L HA 0.613 4.955 4.340 0.002 0.000 0.273 217 L C -2.075 174.639 176.870 -0.260 0.000 1.013 217 L CA -2.049 52.758 54.840 -0.055 0.000 0.816 217 L CB 1.772 43.740 42.059 -0.151 0.000 1.278 217 L HN 0.517 nan 8.230 nan 0.000 0.431 218 P HA 0.042 nan 4.420 nan 0.000 0.270 218 P C -0.987 176.097 177.300 -0.361 0.000 1.223 218 P CA -0.370 62.210 63.100 -0.866 0.000 0.785 218 P CB 0.526 31.602 31.700 -1.040 0.000 0.923 219 R N 0.801 121.009 120.500 -0.487 0.000 2.649 219 R HA 0.130 4.471 4.340 0.002 0.000 0.270 219 R C 0.040 176.242 176.300 -0.164 0.000 1.105 219 R CA -0.363 55.416 56.100 -0.534 0.000 1.193 219 R CB -0.525 29.157 30.300 -1.029 0.000 1.120 219 R HN 0.574 nan 8.270 nan 0.000 0.561 220 H N -1.351 117.615 119.070 -0.173 0.000 2.839 220 H HA -0.148 4.409 4.556 0.003 0.000 0.298 220 H C -1.226 174.036 175.328 -0.111 0.000 1.224 220 H CA 0.958 56.953 56.048 -0.087 0.000 1.144 220 H CB -1.149 28.587 29.762 -0.043 0.000 1.372 220 H HN 0.633 nan 8.280 nan 0.000 0.408 221 S N 0.126 115.756 115.700 -0.117 0.000 2.578 221 S HA 0.557 5.029 4.470 0.002 0.000 0.283 221 S C 0.295 174.830 174.600 -0.108 0.000 1.195 221 S CA -0.208 57.938 58.200 -0.090 0.000 1.050 221 S CB 1.876 65.022 63.200 -0.089 0.000 1.012 221 S HN 0.379 nan 8.310 nan 0.000 0.511 222 T N 3.025 117.535 114.554 -0.073 0.000 2.856 222 T HA 0.649 5.001 4.350 0.002 0.000 0.283 222 T C -1.200 173.510 174.700 0.017 0.000 1.008 222 T CA -0.483 61.538 62.100 -0.132 0.000 0.997 222 T CB 0.670 69.467 68.868 -0.118 0.000 0.992 222 T HN 0.591 nan 8.240 nan 0.000 0.454 223 Y N -0.412 119.894 120.300 0.010 0.000 2.588 223 Y HA 0.731 5.283 4.550 0.002 0.000 0.343 223 Y C -0.832 175.139 175.900 0.119 0.000 1.065 223 Y CA -1.531 56.617 58.100 0.080 0.000 1.038 223 Y CB 1.019 39.562 38.460 0.138 0.000 1.297 223 Y HN 0.712 nan 8.280 nan 0.000 0.467 224 H N 2.206 121.405 119.070 0.215 0.000 2.476 224 H HA 0.557 5.115 4.556 0.002 0.000 0.328 224 H C -1.030 174.402 175.328 0.174 0.000 1.073 224 H CA -0.791 55.330 56.048 0.122 0.000 1.229 224 H CB 0.973 30.775 29.762 0.067 0.000 1.432 224 H HN 0.789 nan 8.280 nan 0.000 0.477 225 I N 5.927 126.390 120.570 -0.177 0.000 2.329 225 I HA -0.019 4.152 4.170 0.002 0.000 0.295 225 I C 0.288 176.360 176.117 -0.076 0.000 1.109 225 I CA -0.075 61.195 61.300 -0.050 0.000 1.297 225 I CB 0.785 38.774 38.000 -0.018 0.000 1.433 225 I HN 0.771 nan 8.210 nan 0.000 0.509 226 D N 4.512 124.952 120.400 0.067 0.000 2.137 226 D HA -0.001 4.641 4.640 0.002 0.000 0.202 226 D C -0.023 176.305 176.300 0.047 0.000 0.970 226 D CA 1.254 55.321 54.000 0.113 0.000 0.837 226 D CB 0.241 41.098 40.800 0.095 0.000 0.981 226 D HN 0.524 nan 8.370 nan 0.000 0.475 227 D N -1.088 119.321 120.400 0.014 0.000 2.661 227 D HA 0.472 5.113 4.640 0.002 0.000 0.228 227 D C -0.641 175.673 176.300 0.023 0.000 1.183 227 D CA -0.405 53.605 54.000 0.018 0.000 0.844 227 D CB 2.414 43.222 40.800 0.012 0.000 1.555 227 D HN -0.226 nan 8.370 nan 0.000 0.453 228 M N 1.423 121.062 119.600 0.064 0.000 2.206 228 M HA 0.432 4.913 4.480 0.002 0.000 0.272 228 M C -1.163 175.303 176.300 0.278 0.000 1.012 228 M CA -0.620 54.763 55.300 0.137 0.000 0.986 228 M CB 2.287 34.955 32.600 0.113 0.000 1.740 228 M HN 0.411 nan 8.290 nan 0.000 0.472 229 R N 2.295 122.943 120.500 0.247 0.000 2.855 229 R HA 0.883 5.225 4.340 0.002 0.000 0.266 229 R C -1.655 174.618 176.300 -0.045 0.000 1.034 229 R CA -1.076 55.151 56.100 0.210 0.000 0.944 229 R CB 1.669 32.024 30.300 0.091 0.000 1.219 229 R HN 0.560 nan 8.270 nan 0.000 0.474 230 L N 1.650 122.728 121.223 -0.242 0.000 2.357 230 L HA 0.364 4.705 4.340 0.002 0.000 0.273 230 L C 0.409 177.188 176.870 -0.153 0.000 1.080 230 L CA -0.806 53.827 54.840 -0.345 0.000 0.803 230 L CB 1.855 43.642 42.059 -0.452 0.000 1.174 230 L HN 0.896 nan 8.230 nan 0.000 0.443 231 S N 0.579 116.205 115.700 -0.123 0.000 2.617 231 S HA 0.109 4.581 4.470 0.002 0.000 0.259 231 S C 1.245 175.809 174.600 -0.061 0.000 1.301 231 S CA -0.556 57.603 58.200 -0.069 0.000 0.984 231 S CB 1.147 64.315 63.200 -0.053 0.000 0.954 231 S HN 0.635 nan 8.310 nan 0.000 0.572 232 S N 1.560 117.237 115.700 -0.039 0.000 2.393 232 S HA -0.188 4.284 4.470 0.002 0.000 0.234 232 S C 0.669 175.247 174.600 -0.037 0.000 1.064 232 S CA 2.044 60.225 58.200 -0.031 0.000 1.088 232 S CB -0.958 62.230 63.200 -0.021 0.000 0.939 232 S HN 0.978 nan 8.310 nan 0.000 0.448 233 D N -0.162 120.215 120.400 -0.039 0.000 2.193 233 D HA 0.430 5.071 4.640 0.002 0.000 0.249 233 D C 0.518 176.782 176.300 -0.060 0.000 1.034 233 D CA -0.541 53.435 54.000 -0.040 0.000 0.902 233 D CB 0.879 41.661 40.800 -0.030 0.000 1.182 233 D HN 0.079 nan 8.370 nan 0.000 0.436 234 G N 0.762 109.524 108.800 -0.064 0.000 3.318 234 G HA2 -0.109 3.853 3.960 0.002 0.000 0.230 234 G HA3 -0.109 3.853 3.960 0.002 0.000 0.230 234 G C 0.721 175.572 174.900 -0.082 0.000 1.317 234 G CA -0.278 44.763 45.100 -0.097 0.000 1.197 234 G HN 0.447 nan 8.290 nan 0.000 0.514 235 K N -0.785 119.578 120.400 -0.063 0.000 2.361 235 K HA 0.134 4.456 4.320 0.002 0.000 0.194 235 K C 0.693 177.268 176.600 -0.042 0.000 1.032 235 K CA 0.431 56.694 56.287 -0.040 0.000 1.048 235 K CB 0.483 32.967 32.500 -0.026 0.000 0.842 235 K HN 0.353 nan 8.250 nan 0.000 0.526 236 Q N 0.294 120.055 119.800 -0.065 0.000 2.421 236 Q HA 0.438 4.779 4.340 0.002 0.000 0.280 236 Q C -1.185 174.758 176.000 -0.095 0.000 1.085 236 Q CA -0.581 55.188 55.803 -0.057 0.000 0.807 236 Q CB 2.853 31.569 28.738 -0.037 0.000 1.405 236 Q HN 0.026 nan 8.270 nan 0.000 0.419 237 I N 2.600 123.137 120.570 -0.056 0.000 2.330 237 I HA 0.300 4.472 4.170 0.002 0.000 0.289 237 I C -0.613 175.493 176.117 -0.019 0.000 1.001 237 I CA -0.637 60.643 61.300 -0.034 0.000 1.193 237 I CB 0.919 38.966 38.000 0.078 0.000 1.345 237 I HN 0.374 nan 8.210 nan 0.000 0.461 238 I N 7.916 128.475 120.570 -0.019 0.000 2.307 238 I HA 0.373 4.545 4.170 0.002 0.000 0.289 238 I C 0.090 176.186 176.117 -0.036 0.000 1.021 238 I CA -0.275 61.003 61.300 -0.036 0.000 1.224 238 I CB 1.019 39.001 38.000 -0.030 0.000 1.376 238 I HN 0.398 nan 8.210 nan 0.000 0.470 239 I N 5.812 126.321 120.570 -0.102 0.000 2.354 239 I HA 0.276 4.448 4.170 0.002 0.000 0.292 239 I C 0.153 176.134 176.117 -0.227 0.000 0.989 239 I CA -0.270 60.951 61.300 -0.131 0.000 1.188 239 I CB 1.771 39.673 38.000 -0.163 0.000 1.342 239 I HN 0.442 nan 8.210 nan 0.000 0.457 240 T N 5.669 120.123 114.554 -0.168 0.000 2.770 240 T HA 0.707 5.058 4.350 0.002 0.000 0.283 240 T C -0.278 174.328 174.700 -0.155 0.000 0.988 240 T CA -0.517 61.460 62.100 -0.205 0.000 0.957 240 T CB 1.462 70.248 68.868 -0.138 0.000 0.930 240 T HN 0.703 nan 8.240 nan 0.000 0.443 241 A N 2.603 125.299 122.820 -0.206 0.000 2.469 241 A HA 0.822 5.144 4.320 0.002 0.000 0.299 241 A C -0.188 177.419 177.584 0.039 0.000 1.098 241 A CA -0.835 51.192 52.037 -0.017 0.000 0.737 241 A CB 1.485 20.525 19.000 0.066 0.000 1.312 241 A HN 0.597 nan 8.150 nan 0.000 0.414 242 T N 2.290 116.931 114.554 0.144 0.000 2.756 242 T HA 0.411 4.763 4.350 0.002 0.000 0.290 242 T C -0.018 174.803 174.700 0.202 0.000 0.985 242 T CA -0.107 62.056 62.100 0.105 0.000 0.955 242 T CB 0.358 69.277 68.868 0.085 0.000 0.930 242 T HN 0.616 nan 8.240 nan 0.000 0.451 243 M N 4.405 124.103 119.600 0.163 0.000 2.238 243 M HA 0.295 4.776 4.480 0.002 0.000 0.350 243 M C 0.630 176.997 176.300 0.112 0.000 1.321 243 M CA 0.308 55.688 55.300 0.132 0.000 1.097 243 M CB 0.174 32.780 32.600 0.010 0.000 1.713 243 M HN 0.633 nan 8.290 nan 0.000 0.455 244 M N 2.844 122.507 119.600 0.105 0.000 2.421 244 M HA 0.372 4.854 4.480 0.002 0.000 0.258 244 M C 1.031 177.352 176.300 0.034 0.000 1.122 244 M CA 0.402 55.743 55.300 0.068 0.000 1.078 244 M CB 0.088 32.725 32.600 0.062 0.000 1.380 244 M HN 0.934 nan 8.290 nan 0.000 0.499 245 G N 0.853 109.662 108.800 0.014 0.000 2.660 245 G HA2 -0.190 3.772 3.960 0.002 0.000 0.247 245 G HA3 -0.190 3.772 3.960 0.002 0.000 0.247 245 G C -0.590 174.291 174.900 -0.031 0.000 1.328 245 G CA -0.364 44.721 45.100 -0.024 0.000 0.884 245 G HN 0.220 nan 8.290 nan 0.000 0.531 246 T N -0.946 113.578 114.554 -0.050 0.000 2.945 246 T HA 0.734 5.085 4.350 0.002 0.000 0.286 246 T C 1.268 175.967 174.700 -0.002 0.000 1.025 246 T CA 0.745 62.830 62.100 -0.023 0.000 1.039 246 T CB 1.439 70.263 68.868 -0.074 0.000 1.068 246 T HN 1.994 nan 8.240 nan 0.000 0.497 247 A N 3.447 126.285 122.820 0.029 0.000 2.252 247 A HA 0.419 4.741 4.320 0.002 0.000 0.213 247 A C 0.930 178.506 177.584 -0.013 0.000 1.188 247 A CA -0.123 51.922 52.037 0.013 0.000 0.863 247 A CB -0.283 18.735 19.000 0.029 0.000 0.893 247 A HN 0.797 nan 8.150 nan 0.000 0.495 248 I N 2.183 122.734 120.570 -0.031 0.000 2.680 248 I HA -0.057 4.115 4.170 0.002 0.000 0.286 248 I C 0.184 176.291 176.117 -0.016 0.000 1.144 248 I CA 0.460 61.731 61.300 -0.049 0.000 1.370 248 I CB -0.264 37.695 38.000 -0.067 0.000 1.420 248 I HN 0.339 nan 8.210 nan 0.000 0.540 249 N N 8.267 126.962 118.700 -0.008 0.000 2.776 249 N HA 0.367 5.108 4.740 0.002 0.000 0.245 249 N C -2.468 173.050 175.510 0.014 0.000 1.121 249 N CA -1.408 51.648 53.050 0.009 0.000 0.852 249 N CB 1.029 39.520 38.487 0.007 0.000 1.142 249 N HN 0.275 nan 8.380 nan 0.000 0.514 250 P HA 0.111 nan 4.420 nan 0.000 0.271 250 P C -0.234 177.079 177.300 0.023 0.000 1.218 250 P CA -0.052 63.063 63.100 0.026 0.000 0.780 250 P CB 1.022 32.748 31.700 0.042 0.000 0.901 251 K N 0.000 120.410 120.400 0.016 0.000 2.780 251 K HA 0.000 4.321 4.320 0.002 0.000 0.191 251 K CA 0.000 56.295 56.287 0.014 0.000 0.838 251 K CB 0.000 32.506 32.500 0.009 0.000 1.064 251 K HN 0.000 nan 8.250 nan 0.000 0.543