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 1ua2_1_D DATA FIRST_RESID 13 DATA SEQUENCE EKLDFLGEGQ FATVYKARDK NTNQIVAIKK IXXXXXXXXX XXXNRTALRE DATA SEQUENCE IKLLQELSHP NIIGLLDAFG HKSNISLVFD FMETDLEVII KDNSLVLTPS DATA SEQUENCE HIKAYMLMTL QGLEYLHQHW ILHRDLKPNN LLLDENGVLK LADFGLAKSF DATA SEQUENCE GSPNRAYXHQ VVTRWYRAPE LLFGARMYGV GVDMWAVGCI LAELLLRVPF DATA SEQUENCE LPGDSDLDQL TRIFETLGTP TEEQWPDMCS LPDYVTFKSF PGIPLHHIFS DATA SEQUENCE AAGDDLLDLI QGLFLFNPCA RITATQALKM KYFSNRPGPT PGCQLPRPN 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.631 176.600 0.051 0.000 1.382 13 E CA 0.000 56.411 56.400 0.018 0.000 0.976 13 E CB 0.000 29.704 29.700 0.007 0.000 0.812 14 K N 3.442 123.883 120.400 0.067 0.000 2.401 14 K HA -0.071 4.248 4.320 -0.001 0.000 0.267 14 K C 0.168 176.857 176.600 0.149 0.000 1.140 14 K CA 0.432 56.815 56.287 0.160 0.000 1.199 14 K CB 0.465 33.047 32.500 0.137 0.000 0.822 14 K HN 0.609 nan 8.250 nan 0.000 0.488 15 L N 1.170 122.480 121.223 0.145 0.000 2.470 15 L HA 0.149 4.489 4.340 -0.001 0.000 0.219 15 L C 0.322 177.236 176.870 0.073 0.000 1.071 15 L CA 0.502 55.385 54.840 0.072 0.000 0.850 15 L CB 0.390 42.452 42.059 0.005 0.000 1.040 15 L HN 0.797 nan 8.230 nan 0.000 0.475 16 D N -2.176 118.290 120.400 0.110 0.000 2.694 16 D HA 0.185 4.825 4.640 -0.001 0.000 0.260 16 D C -1.827 174.484 176.300 0.019 0.000 1.250 16 D CA -0.475 53.560 54.000 0.059 0.000 0.763 16 D CB 2.733 43.544 40.800 0.018 0.000 1.311 16 D HN -0.349 nan 8.370 nan 0.000 0.420 17 F N 1.816 121.615 119.950 -0.252 0.000 2.420 17 F HA 0.432 4.958 4.527 -0.001 0.000 0.342 17 F C 0.272 175.946 175.800 -0.208 0.000 1.113 17 F CA -0.560 57.184 58.000 -0.428 0.000 1.059 17 F CB 0.838 39.587 39.000 -0.418 0.000 1.128 17 F HN 0.319 nan 8.300 nan 0.000 0.475 18 L N 4.322 125.217 121.223 -0.546 0.000 2.731 18 L HA 0.468 4.808 4.340 -0.001 0.000 0.240 18 L C 0.592 177.042 176.870 -0.701 0.000 1.120 18 L CA 0.357 54.930 54.840 -0.443 0.000 0.913 18 L CB -0.076 41.908 42.059 -0.124 0.000 1.213 18 L HN 0.885 nan 8.230 nan 0.000 0.515 19 G N 0.763 108.710 108.800 -1.421 0.000 2.406 19 G HA2 -0.033 3.927 3.960 -0.001 0.000 0.680 19 G HA3 -0.033 3.927 3.960 -0.001 0.000 0.680 19 G C -1.233 173.346 174.900 -0.536 0.000 1.338 19 G CA -0.855 43.629 45.100 -1.026 0.000 0.941 19 G HN -0.001 nan 8.290 nan 0.000 0.633 20 E N -0.175 119.903 120.200 -0.203 0.000 2.239 20 E HA 0.770 5.120 4.350 -0.001 0.000 0.261 20 E C 0.341 176.881 176.600 -0.100 0.000 1.016 20 E CA -0.471 55.906 56.400 -0.037 0.000 0.882 20 E CB 2.108 31.822 29.700 0.023 0.000 1.190 20 E HN 1.510 nan 8.360 nan 0.000 0.415 21 G N -0.200 108.553 108.800 -0.079 0.000 2.619 21 G HA2 0.218 4.178 3.960 -0.001 0.000 0.296 21 G HA3 0.218 4.178 3.960 -0.001 0.000 0.296 21 G C 0.223 175.025 174.900 -0.164 0.000 1.334 21 G CA -0.564 44.466 45.100 -0.117 0.000 0.934 21 G HN 0.480 nan 8.290 nan 0.000 0.476 22 Q N -0.614 119.023 119.800 -0.272 0.000 2.160 22 Q HA -0.270 4.070 4.340 -0.001 0.000 0.219 22 Q C 0.673 176.166 176.000 -0.844 0.000 1.051 22 Q CA 2.872 58.279 55.803 -0.661 0.000 0.929 22 Q CB -0.258 28.023 28.738 -0.761 0.000 1.059 22 Q HN 0.562 nan 8.270 nan 0.000 0.428 23 F N -1.990 117.978 119.950 0.031 0.000 2.810 23 F HA 0.637 5.164 4.527 -0.001 0.000 0.353 23 F C -0.223 175.605 175.800 0.048 0.000 1.227 23 F CA -0.143 57.889 58.000 0.052 0.000 1.210 23 F CB 1.179 40.210 39.000 0.052 0.000 1.039 23 F HN 0.034 nan 8.300 nan 0.000 0.509 24 A N -0.477 122.420 122.820 0.127 0.000 2.590 24 A HA 0.661 4.981 4.320 -0.001 0.000 0.294 24 A C -0.840 176.810 177.584 0.111 0.000 1.046 24 A CA -0.640 51.471 52.037 0.123 0.000 0.684 24 A CB 0.693 19.762 19.000 0.115 0.000 1.279 24 A HN -0.069 nan 8.150 nan 0.000 0.415 25 T N 1.287 115.944 114.554 0.170 0.000 2.795 25 T HA 0.568 4.918 4.350 -0.001 0.000 0.282 25 T C -0.392 174.501 174.700 0.323 0.000 0.980 25 T CA -0.266 61.993 62.100 0.265 0.000 1.012 25 T CB 1.140 70.195 68.868 0.312 0.000 0.936 25 T HN 0.727 nan 8.240 nan 0.000 0.457 26 V N 4.126 124.213 119.914 0.289 0.000 2.435 26 V HA 0.444 4.563 4.120 -0.001 0.000 0.290 26 V C -1.169 175.100 176.094 0.292 0.000 1.030 26 V CA -0.775 61.662 62.300 0.228 0.000 0.881 26 V CB 0.942 32.793 31.823 0.046 0.000 0.983 26 V HN 0.812 nan 8.190 nan 0.000 0.445 27 Y N 3.261 123.687 120.300 0.211 0.000 2.332 27 Y HA 0.380 4.930 4.550 -0.001 0.000 0.326 27 Y C 0.372 176.372 175.900 0.167 0.000 0.978 27 Y CA -0.728 57.508 58.100 0.226 0.000 1.205 27 Y CB 1.731 40.308 38.460 0.195 0.000 1.131 27 Y HN 0.570 nan 8.280 nan 0.000 0.462 28 K N 2.898 123.437 120.400 0.231 0.000 2.489 28 K HA 0.555 4.874 4.320 -0.001 0.000 0.278 28 K C -0.690 175.981 176.600 0.119 0.000 1.000 28 K CA 0.345 56.715 56.287 0.138 0.000 1.012 28 K CB 0.269 32.771 32.500 0.003 0.000 0.903 28 K HN 0.772 nan 8.250 nan 0.000 0.485 29 A N 3.946 126.805 122.820 0.065 0.000 2.599 29 A HA 0.540 4.859 4.320 -0.001 0.000 0.290 29 A C -1.542 176.053 177.584 0.018 0.000 1.101 29 A CA -0.881 51.193 52.037 0.062 0.000 0.674 29 A CB 1.423 20.495 19.000 0.120 0.000 1.277 29 A HN 0.724 nan 8.150 nan 0.000 0.419 30 R N 0.829 121.340 120.500 0.018 0.000 2.288 30 R HA 0.447 4.786 4.340 -0.001 0.000 0.326 30 R C -0.716 175.600 176.300 0.026 0.000 0.959 30 R CA -0.381 55.727 56.100 0.012 0.000 0.834 30 R CB 0.908 31.205 30.300 -0.005 0.000 1.157 30 R HN 0.860 nan 8.270 nan 0.000 0.470 31 D N 1.573 121.996 120.400 0.039 0.000 2.349 31 D HA -0.011 4.628 4.640 -0.001 0.000 0.239 31 D C -0.259 176.045 176.300 0.008 0.000 1.315 31 D CA 0.093 54.122 54.000 0.048 0.000 0.937 31 D CB 0.853 41.699 40.800 0.076 0.000 1.133 31 D HN 0.095 nan 8.370 nan 0.000 0.489 32 K N 2.072 122.458 120.400 -0.023 0.000 2.405 32 K HA -0.079 4.240 4.320 -0.001 0.000 0.276 32 K C 0.835 177.419 176.600 -0.027 0.000 1.099 32 K CA 0.715 56.966 56.287 -0.060 0.000 1.120 32 K CB -0.764 31.655 32.500 -0.136 0.000 0.877 32 K HN 0.704 nan 8.250 nan 0.000 0.472 33 N N 0.997 119.684 118.700 -0.023 0.000 2.405 33 N HA -0.242 4.498 4.740 -0.001 0.000 0.218 33 N C -0.838 174.671 175.510 -0.002 0.000 0.237 33 N CA 1.577 54.620 53.050 -0.012 0.000 4.183 33 N CB -1.189 37.292 38.487 -0.009 0.000 0.836 33 N HN 0.579 nan 8.380 nan 0.000 0.223 34 T N 2.683 117.241 114.554 0.007 0.000 2.658 34 T HA -0.089 4.261 4.350 -0.001 0.000 0.252 34 T C 1.042 175.746 174.700 0.007 0.000 1.021 34 T CA 0.665 62.773 62.100 0.013 0.000 1.169 34 T CB 0.106 68.990 68.868 0.026 0.000 1.015 34 T HN 0.493 nan 8.240 nan 0.000 0.489 35 N N 2.892 121.595 118.700 0.006 0.000 2.443 35 N HA -0.113 4.627 4.740 -0.001 0.000 0.184 35 N C 0.468 175.978 175.510 0.002 0.000 1.037 35 N CA 0.799 53.850 53.050 0.002 0.000 0.896 35 N CB 0.068 38.556 38.487 0.002 0.000 0.959 35 N HN 0.706 nan 8.380 nan 0.000 0.442 36 Q N 0.161 119.965 119.800 0.008 0.000 2.248 36 Q HA 0.440 4.780 4.340 -0.001 0.000 0.263 36 Q C -0.143 175.859 176.000 0.003 0.000 1.007 36 Q CA -1.010 54.799 55.803 0.010 0.000 0.877 36 Q CB 2.058 30.812 28.738 0.027 0.000 1.315 36 Q HN 0.041 nan 8.270 nan 0.000 0.454 37 I N 2.247 122.804 120.570 -0.021 0.000 2.668 37 I HA 0.094 4.263 4.170 -0.001 0.000 0.285 37 I C 0.178 176.314 176.117 0.031 0.000 1.168 37 I CA 0.113 61.367 61.300 -0.076 0.000 1.424 37 I CB -1.016 36.850 38.000 -0.222 0.000 1.377 37 I HN 0.363 nan 8.210 nan 0.000 0.560 38 V N 2.469 122.418 119.914 0.058 0.000 2.932 38 V HA 0.903 5.023 4.120 -0.001 0.000 0.307 38 V C -0.212 176.018 176.094 0.226 0.000 1.147 38 V CA -1.048 61.357 62.300 0.175 0.000 0.951 38 V CB 1.411 33.311 31.823 0.128 0.000 1.031 38 V HN 0.908 nan 8.190 nan 0.000 0.426 39 A N 4.016 127.039 122.820 0.338 0.000 2.309 39 A HA 0.915 5.235 4.320 -0.001 0.000 0.298 39 A C -0.665 177.098 177.584 0.298 0.000 1.165 39 A CA -0.421 51.818 52.037 0.337 0.000 0.821 39 A CB 0.462 19.671 19.000 0.348 0.000 1.102 39 A HN 0.904 nan 8.150 nan 0.000 0.500 40 I N 1.430 122.163 120.570 0.271 0.000 2.646 40 I HA 0.381 4.551 4.170 -0.001 0.000 0.299 40 I C -0.070 176.194 176.117 0.244 0.000 1.036 40 I CA -0.117 61.322 61.300 0.231 0.000 1.074 40 I CB 2.346 40.468 38.000 0.203 0.000 1.258 40 I HN 0.622 nan 8.210 nan 0.000 0.430 41 K N 4.935 125.457 120.400 0.203 0.000 2.324 41 K HA 0.597 4.916 4.320 -0.001 0.000 0.253 41 K C -1.099 175.572 176.600 0.118 0.000 0.932 41 K CA -0.996 55.400 56.287 0.181 0.000 0.799 41 K CB 2.081 34.686 32.500 0.176 0.000 1.154 41 K HN 0.352 nan 8.250 nan 0.000 0.425 42 K N 3.448 123.933 120.400 0.141 0.000 2.367 42 K HA 0.381 4.701 4.320 -0.001 0.000 0.263 42 K C -0.231 176.428 176.600 0.097 0.000 1.000 42 K CA -0.357 55.988 56.287 0.096 0.000 0.891 42 K CB 0.917 33.477 32.500 0.100 0.000 1.117 42 K HN 0.440 nan 8.250 nan 0.000 0.443 57 R N -0.357 120.155 120.500 0.020 0.000 3.793 57 R HA -0.277 4.062 4.340 -0.001 0.000 0.318 57 R C 0.656 176.970 176.300 0.023 0.000 0.729 57 R CA 2.277 58.389 56.100 0.020 0.000 1.731 57 R CB -2.096 28.213 30.300 0.016 0.000 1.879 57 R HN 0.335 nan 8.270 nan 0.000 0.498 58 T N 0.104 114.673 114.554 0.025 0.000 2.802 58 T HA -0.164 4.185 4.350 -0.001 0.000 0.269 58 T C 1.587 176.313 174.700 0.044 0.000 1.062 58 T CA 2.083 64.203 62.100 0.034 0.000 1.133 58 T CB -0.262 68.628 68.868 0.037 0.000 0.852 58 T HN 0.639 nan 8.240 nan 0.000 0.485 59 A N 0.945 123.787 122.820 0.037 0.000 1.903 59 A HA 0.164 4.483 4.320 -0.001 0.000 0.213 59 A C 2.192 179.794 177.584 0.030 0.000 1.185 59 A CA 0.615 52.674 52.037 0.035 0.000 0.628 59 A CB -0.492 18.522 19.000 0.024 0.000 0.830 59 A HN 0.484 nan 8.150 nan 0.000 0.446 60 L N -0.846 120.392 121.223 0.025 0.000 2.189 60 L HA -0.207 4.132 4.340 -0.001 0.000 0.214 60 L C 2.721 179.606 176.870 0.025 0.000 1.097 60 L CA 1.339 56.191 54.840 0.022 0.000 0.764 60 L CB -0.840 41.231 42.059 0.020 0.000 0.900 60 L HN 0.417 nan 8.230 nan 0.000 0.436 61 R N 0.352 120.872 120.500 0.033 0.000 2.048 61 R HA -0.108 4.232 4.340 -0.001 0.000 0.224 61 R C 2.212 178.552 176.300 0.066 0.000 1.163 61 R CA 0.966 57.090 56.100 0.041 0.000 0.956 61 R CB -0.151 30.171 30.300 0.037 0.000 0.849 61 R HN 0.136 nan 8.270 nan 0.000 0.435 62 E N 0.857 121.110 120.200 0.089 0.000 2.171 62 E HA -0.149 4.201 4.350 -0.001 0.000 0.197 62 E C 1.834 178.517 176.600 0.138 0.000 0.997 62 E CA 1.117 57.611 56.400 0.157 0.000 0.810 62 E CB -0.092 29.708 29.700 0.167 0.000 0.738 62 E HN 0.289 nan 8.360 nan 0.000 0.467 63 I N 0.105 120.712 120.570 0.061 0.000 2.193 63 I HA -0.250 3.920 4.170 -0.001 0.000 0.240 63 I C 2.156 178.281 176.117 0.014 0.000 1.084 63 I CA 0.781 62.086 61.300 0.008 0.000 1.365 63 I CB -0.272 37.713 38.000 -0.025 0.000 1.064 63 I HN 0.011 nan 8.210 nan 0.000 0.410 64 K N 0.707 121.122 120.400 0.025 0.000 2.034 64 K HA -0.232 4.088 4.320 -0.001 0.000 0.214 64 K C 2.045 178.678 176.600 0.055 0.000 1.051 64 K CA 1.473 57.776 56.287 0.028 0.000 0.931 64 K CB -1.100 31.415 32.500 0.026 0.000 0.715 64 K HN 0.160 nan 8.250 nan 0.000 0.446 65 L N 1.435 122.713 121.223 0.090 0.000 1.951 65 L HA -0.220 4.120 4.340 -0.001 0.000 0.222 65 L C 2.305 179.296 176.870 0.203 0.000 1.078 65 L CA 1.734 56.663 54.840 0.148 0.000 0.778 65 L CB -1.232 40.947 42.059 0.199 0.000 0.893 65 L HN 0.221 nan 8.230 nan 0.000 0.436 66 L N -0.315 121.040 121.223 0.221 0.000 1.994 66 L HA -0.240 4.100 4.340 -0.001 0.000 0.208 66 L C 2.667 179.575 176.870 0.064 0.000 1.071 66 L CA 2.429 57.349 54.840 0.134 0.000 0.745 66 L CB -1.064 40.906 42.059 -0.150 0.000 0.892 66 L HN 0.703 nan 8.230 nan 0.000 0.431 67 Q N -0.141 119.664 119.800 0.008 0.000 2.047 67 Q HA -0.335 4.004 4.340 -0.001 0.000 0.211 67 Q C 2.094 178.111 176.000 0.028 0.000 1.005 67 Q CA 2.761 58.556 55.803 -0.013 0.000 0.866 67 Q CB -0.446 28.273 28.738 -0.032 0.000 0.938 67 Q HN 0.693 nan 8.270 nan 0.000 0.414 68 E N 0.107 120.335 120.200 0.046 0.000 2.171 68 E HA -0.135 4.214 4.350 -0.001 0.000 0.197 68 E C 0.043 176.688 176.600 0.075 0.000 0.997 68 E CA 0.542 56.971 56.400 0.049 0.000 0.810 68 E CB -0.210 29.515 29.700 0.041 0.000 0.738 68 E HN 0.400 nan 8.360 nan 0.000 0.467 69 L N 0.763 122.061 121.223 0.126 0.000 2.453 69 L HA 0.044 4.384 4.340 -0.001 0.000 0.272 69 L C 0.350 177.304 176.870 0.141 0.000 1.182 69 L CA -0.006 54.967 54.840 0.221 0.000 0.858 69 L CB 0.825 43.100 42.059 0.360 0.000 1.120 69 L HN -0.115 nan 8.230 nan 0.000 0.474 70 S N 3.337 119.111 115.700 0.124 0.000 2.652 70 S HA 0.347 4.817 4.470 -0.001 0.000 0.252 70 S C -1.074 173.392 174.600 -0.223 0.000 1.219 70 S CA -0.580 57.608 58.200 -0.019 0.000 1.151 70 S CB 0.066 63.280 63.200 0.023 0.000 1.080 70 S HN 0.664 nan 8.310 nan 0.000 0.481 71 H N 4.442 123.269 119.070 -0.405 0.000 2.954 71 H HA 0.359 4.915 4.556 -0.000 0.000 0.361 71 H C -2.250 172.935 175.328 -0.239 0.000 1.122 71 H CA -1.510 54.242 56.048 -0.493 0.000 1.217 71 H CB 2.530 31.733 29.762 -0.931 0.000 1.776 71 H HN 0.331 nan 8.280 nan 0.000 0.533 72 P HA -0.162 nan 4.420 nan 0.000 0.218 72 P C 0.136 177.423 177.300 -0.022 0.000 1.152 72 P CA 1.487 64.460 63.100 -0.212 0.000 0.857 72 P CB 0.315 31.841 31.700 -0.289 0.000 0.787 73 N N -1.251 117.572 118.700 0.205 0.000 2.279 73 N HA 0.256 4.996 4.740 -0.001 0.000 0.226 73 N C -0.169 175.399 175.510 0.096 0.000 1.126 73 N CA -0.175 52.978 53.050 0.172 0.000 0.846 73 N CB 0.119 38.728 38.487 0.204 0.000 1.050 73 N HN 0.137 nan 8.380 nan 0.000 0.502 74 I N 0.576 121.191 120.570 0.075 0.000 2.534 74 I HA 0.261 4.430 4.170 -0.001 0.000 0.288 74 I C -0.489 175.661 176.117 0.054 0.000 1.077 74 I CA -0.820 60.519 61.300 0.065 0.000 1.051 74 I CB 2.460 40.511 38.000 0.086 0.000 1.234 74 I HN -0.018 nan 8.210 nan 0.000 0.425 75 I N 5.121 125.721 120.570 0.050 0.000 2.821 75 I HA 0.098 4.268 4.170 -0.001 0.000 0.294 75 I C 0.892 177.084 176.117 0.127 0.000 1.210 75 I CA 0.819 62.167 61.300 0.081 0.000 1.430 75 I CB 0.366 38.394 38.000 0.046 0.000 1.356 75 I HN 0.717 nan 8.210 nan 0.000 0.563 76 G N 7.688 116.556 108.800 0.113 0.000 2.339 76 G HA2 0.405 4.364 3.960 -0.001 0.000 0.287 76 G HA3 0.405 4.364 3.960 -0.001 0.000 0.287 76 G C -0.860 174.064 174.900 0.041 0.000 1.163 76 G CA -0.672 44.467 45.100 0.065 0.000 0.872 76 G HN 0.575 nan 8.290 nan 0.000 0.464 77 L N 3.491 124.664 121.223 -0.083 0.000 2.315 77 L HA 0.361 4.701 4.340 -0.001 0.000 0.283 77 L C 0.823 177.554 176.870 -0.232 0.000 1.089 77 L CA -0.182 54.430 54.840 -0.381 0.000 0.833 77 L CB 0.775 42.567 42.059 -0.445 0.000 1.170 77 L HN 0.519 nan 8.230 nan 0.000 0.442 78 L N 3.290 124.378 121.223 -0.225 0.000 2.607 78 L HA 0.460 4.800 4.340 -0.001 0.000 0.228 78 L C -0.261 176.559 176.870 -0.082 0.000 1.123 78 L CA -0.042 54.737 54.840 -0.102 0.000 0.890 78 L CB -0.290 41.742 42.059 -0.044 0.000 1.103 78 L HN 0.738 nan 8.230 nan 0.000 0.468 79 D N -0.671 119.649 120.400 -0.134 0.000 3.053 79 D HA 0.469 5.109 4.640 -0.001 0.000 0.267 79 D C -1.649 174.558 176.300 -0.155 0.000 0.998 79 D CA 0.062 54.021 54.000 -0.068 0.000 0.770 79 D CB 0.674 41.494 40.800 0.034 0.000 2.505 79 D HN 0.062 nan 8.370 nan 0.000 0.477 80 A N 1.610 124.354 122.820 -0.126 0.000 2.547 80 A HA 0.708 5.028 4.320 -0.001 0.000 0.297 80 A C -1.411 176.089 177.584 -0.141 0.000 1.056 80 A CA -0.886 50.968 52.037 -0.306 0.000 0.688 80 A CB 0.682 19.510 19.000 -0.286 0.000 1.282 80 A HN 0.507 nan 8.150 nan 0.000 0.400 81 F N 0.642 120.580 119.950 -0.020 0.000 2.422 81 F HA 0.736 5.263 4.527 -0.001 0.000 0.333 81 F C 0.836 176.647 175.800 0.018 0.000 1.095 81 F CA -0.842 57.158 58.000 -0.000 0.000 1.038 81 F CB 1.770 40.773 39.000 0.004 0.000 1.156 81 F HN 0.627 nan 8.300 nan 0.000 0.483 82 G N 1.262 110.186 108.800 0.206 0.000 2.671 82 G HA2 0.517 4.477 3.960 -0.001 0.000 0.318 82 G HA3 0.517 4.477 3.960 -0.001 0.000 0.318 82 G C -1.995 173.025 174.900 0.201 0.000 1.250 82 G CA -0.401 44.782 45.100 0.138 0.000 1.028 82 G HN 1.008 nan 8.290 nan 0.000 0.501 83 H N 0.502 119.613 119.070 0.068 0.000 3.043 83 H HA 0.240 4.795 4.556 -0.001 0.000 0.317 83 H C 0.594 175.950 175.328 0.047 0.000 1.321 83 H CA -0.813 55.266 56.048 0.051 0.000 1.243 83 H CB 1.202 30.994 29.762 0.050 0.000 1.924 83 H HN 0.211 nan 8.280 nan 0.000 0.527 84 K N 1.106 121.105 120.400 -0.669 0.000 2.211 84 K HA -0.137 4.183 4.320 -0.001 0.000 0.204 84 K C 1.677 178.027 176.600 -0.418 0.000 1.047 84 K CA 1.491 57.513 56.287 -0.440 0.000 0.935 84 K CB -0.018 32.350 32.500 -0.220 0.000 0.728 84 K HN 0.673 nan 8.250 nan 0.000 0.452 85 S N 0.976 116.293 115.700 -0.638 0.000 2.369 85 S HA -0.172 4.298 4.470 -0.001 0.000 0.225 85 S C 0.736 175.280 174.600 -0.092 0.000 1.043 85 S CA 1.085 59.146 58.200 -0.231 0.000 1.074 85 S CB -0.167 62.985 63.200 -0.080 0.000 0.962 85 S HN 0.193 nan 8.310 nan 0.000 0.433 86 N N -0.139 118.528 118.700 -0.054 0.000 2.554 86 N HA 0.392 5.132 4.740 -0.001 0.000 0.271 86 N C -1.817 173.700 175.510 0.012 0.000 1.081 86 N CA -0.429 52.617 53.050 -0.007 0.000 0.994 86 N CB 1.351 39.851 38.487 0.023 0.000 1.641 86 N HN 0.108 nan 8.380 nan 0.000 0.511 87 I N 1.027 121.590 120.570 -0.011 0.000 2.441 87 I HA 0.302 4.472 4.170 -0.001 0.000 0.287 87 I C 0.559 176.616 176.117 -0.099 0.000 1.049 87 I CA 0.017 61.286 61.300 -0.050 0.000 1.381 87 I CB 0.890 38.861 38.000 -0.048 0.000 1.409 87 I HN 0.309 nan 8.210 nan 0.000 0.523 88 S N 6.352 121.881 115.700 -0.285 0.000 2.707 88 S HA 0.638 5.108 4.470 -0.001 0.000 0.303 88 S C -0.774 173.422 174.600 -0.673 0.000 1.132 88 S CA -0.421 57.534 58.200 -0.409 0.000 1.046 88 S CB 0.937 63.927 63.200 -0.350 0.000 1.004 88 S HN 0.317 nan 8.310 nan 0.000 0.483 89 L N 3.824 124.849 121.223 -0.329 0.000 2.334 89 L HA 0.700 5.040 4.340 -0.001 0.000 0.276 89 L C -0.396 176.319 176.870 -0.259 0.000 1.014 89 L CA -0.500 54.140 54.840 -0.332 0.000 0.815 89 L CB 1.943 43.891 42.059 -0.185 0.000 1.268 89 L HN 0.424 nan 8.230 nan 0.000 0.428 90 V N 3.859 123.518 119.914 -0.426 0.000 2.444 90 V HA 0.567 4.686 4.120 -0.001 0.000 0.294 90 V C -0.935 174.892 176.094 -0.445 0.000 1.022 90 V CA -0.303 61.854 62.300 -0.239 0.000 0.850 90 V CB 1.194 32.970 31.823 -0.078 0.000 0.992 90 V HN 0.507 nan 8.190 nan 0.000 0.426 91 F N 2.993 122.951 119.950 0.013 0.000 2.575 91 F HA 0.557 5.084 4.527 -0.001 0.000 0.330 91 F C 0.336 176.164 175.800 0.046 0.000 1.056 91 F CA -1.118 56.885 58.000 0.005 0.000 0.964 91 F CB 1.176 40.163 39.000 -0.022 0.000 1.258 91 F HN 0.641 nan 8.300 nan 0.000 0.484 92 D N 0.014 120.548 120.400 0.224 0.000 2.372 92 D HA 0.224 4.864 4.640 -0.001 0.000 0.243 92 D C -0.700 175.727 176.300 0.212 0.000 1.121 92 D CA -0.280 53.830 54.000 0.183 0.000 0.898 92 D CB 0.624 41.496 40.800 0.120 0.000 1.202 92 D HN 0.345 nan 8.370 nan 0.000 0.428 93 F N 1.336 121.325 119.950 0.066 0.000 2.370 93 F HA 0.473 5.000 4.527 -0.001 0.000 0.324 93 F C -0.450 175.364 175.800 0.023 0.000 1.116 93 F CA -0.676 57.351 58.000 0.046 0.000 1.123 93 F CB 0.757 39.782 39.000 0.042 0.000 1.238 93 F HN 0.266 nan 8.300 nan 0.000 0.536 94 M N 4.776 123.745 119.600 -1.052 0.000 2.234 94 M HA 0.185 4.665 4.480 -0.001 0.000 0.267 94 M C 0.185 175.977 176.300 -0.846 0.000 1.022 94 M CA -0.778 54.134 55.300 -0.646 0.000 0.993 94 M CB 1.944 34.350 32.600 -0.325 0.000 1.836 94 M HN 0.555 nan 8.290 nan 0.000 0.479 95 E N 1.639 121.569 120.200 -0.449 0.000 2.072 95 E HA -0.177 4.173 4.350 -0.001 0.000 0.218 95 E C 1.104 177.559 176.600 -0.243 0.000 1.051 95 E CA 2.571 58.839 56.400 -0.220 0.000 0.880 95 E CB -0.236 29.453 29.700 -0.019 0.000 0.783 95 E HN 0.923 nan 8.360 nan 0.000 0.473 96 T N -1.737 112.705 114.554 -0.186 0.000 2.550 96 T HA 0.435 4.785 4.350 -0.001 0.000 0.256 96 T C -0.870 173.733 174.700 -0.162 0.000 0.866 96 T CA -0.249 61.753 62.100 -0.164 0.000 1.163 96 T CB 1.686 70.493 68.868 -0.101 0.000 1.460 96 T HN 0.152 nan 8.240 nan 0.000 0.498 97 D N -1.222 119.096 120.400 -0.136 0.000 2.752 97 D HA 0.442 5.081 4.640 -0.001 0.000 0.313 97 D C 0.325 176.537 176.300 -0.146 0.000 1.225 97 D CA -0.887 53.029 54.000 -0.140 0.000 0.976 97 D CB 0.447 41.155 40.800 -0.152 0.000 1.443 97 D HN 0.396 nan 8.370 nan 0.000 0.515 98 L N 0.027 121.148 121.223 -0.169 0.000 2.395 98 L HA 0.174 4.513 4.340 -0.001 0.000 0.218 98 L C 1.922 178.697 176.870 -0.159 0.000 1.130 98 L CA 1.398 56.105 54.840 -0.222 0.000 0.826 98 L CB -0.684 41.225 42.059 -0.251 0.000 0.941 98 L HN 0.683 nan 8.230 nan 0.000 0.451 99 E N -0.580 119.547 120.200 -0.122 0.000 2.006 99 E HA -0.220 4.130 4.350 -0.001 0.000 0.192 99 E C 2.229 178.787 176.600 -0.070 0.000 0.993 99 E CA 2.110 58.463 56.400 -0.078 0.000 0.808 99 E CB -0.224 29.432 29.700 -0.073 0.000 0.764 99 E HN 0.323 nan 8.360 nan 0.000 0.449 100 V N 0.232 120.098 119.914 -0.081 0.000 2.324 100 V HA -0.282 3.838 4.120 -0.001 0.000 0.250 100 V C 2.269 178.328 176.094 -0.059 0.000 1.060 100 V CA 1.954 64.214 62.300 -0.066 0.000 1.042 100 V CB -0.762 31.020 31.823 -0.069 0.000 0.650 100 V HN 0.318 nan 8.190 nan 0.000 0.450 101 I N 1.045 121.566 120.570 -0.081 0.000 2.045 101 I HA -0.233 3.937 4.170 -0.001 0.000 0.233 101 I C 2.715 178.793 176.117 -0.066 0.000 1.048 101 I CA 2.857 64.110 61.300 -0.077 0.000 1.313 101 I CB -0.556 37.359 38.000 -0.140 0.000 1.043 101 I HN 0.497 nan 8.210 nan 0.000 0.393 102 I N -0.409 120.108 120.570 -0.088 0.000 2.226 102 I HA -0.208 3.962 4.170 -0.001 0.000 0.245 102 I C 1.705 177.813 176.117 -0.015 0.000 1.100 102 I CA 1.207 62.478 61.300 -0.049 0.000 1.374 102 I CB -0.459 37.513 38.000 -0.046 0.000 1.057 102 I HN 0.140 nan 8.210 nan 0.000 0.413 103 K N 1.687 122.082 120.400 -0.010 0.000 2.187 103 K HA -0.072 4.248 4.320 -0.001 0.000 0.247 103 K C -0.005 176.592 176.600 -0.006 0.000 1.019 103 K CA 0.203 56.494 56.287 0.006 0.000 0.893 103 K CB 0.473 32.980 32.500 0.011 0.000 1.025 103 K HN 0.133 nan 8.250 nan 0.000 0.500 104 D N 1.499 121.899 120.400 -0.000 0.000 2.537 104 D HA -0.146 4.494 4.640 -0.001 0.000 0.246 104 D C -0.428 175.868 176.300 -0.007 0.000 1.287 104 D CA 0.682 54.681 54.000 -0.002 0.000 1.074 104 D CB -0.622 40.177 40.800 -0.001 0.000 1.021 104 D HN 0.237 nan 8.370 nan 0.000 0.470 105 N N -0.128 118.566 118.700 -0.010 0.000 2.739 105 N HA 0.019 4.759 4.740 -0.001 0.000 0.266 105 N C 0.452 175.960 175.510 -0.004 0.000 1.168 105 N CA -0.093 52.952 53.050 -0.007 0.000 1.055 105 N CB 0.300 38.782 38.487 -0.008 0.000 1.393 105 N HN -0.038 nan 8.380 nan 0.000 0.514 106 S N 1.495 117.193 115.700 -0.003 0.000 2.402 106 S HA -0.142 4.328 4.470 -0.001 0.000 0.229 106 S C 1.774 176.374 174.600 -0.000 0.000 1.021 106 S CA 0.157 58.356 58.200 -0.002 0.000 0.974 106 S CB -0.001 63.198 63.200 -0.002 0.000 0.800 106 S HN 0.516 nan 8.310 nan 0.000 0.484 107 L N 1.784 123.009 121.223 0.002 0.000 2.450 107 L HA 0.107 4.446 4.340 -0.001 0.000 0.224 107 L C 0.008 176.884 176.870 0.010 0.000 1.149 107 L CA 0.964 55.807 54.840 0.006 0.000 0.816 107 L CB 0.008 42.072 42.059 0.009 0.000 0.932 107 L HN 0.100 nan 8.230 nan 0.000 0.449 108 V N 1.354 121.272 119.914 0.008 0.000 2.305 108 V HA 0.245 4.365 4.120 -0.001 0.000 0.275 108 V C -0.528 175.563 176.094 -0.005 0.000 1.020 108 V CA -0.756 61.552 62.300 0.014 0.000 0.811 108 V CB 1.354 33.194 31.823 0.028 0.000 1.031 108 V HN 0.012 nan 8.190 nan 0.000 0.439 109 L N 5.957 127.167 121.223 -0.023 0.000 2.290 109 L HA 0.596 4.936 4.340 -0.001 0.000 0.284 109 L C 0.467 177.253 176.870 -0.140 0.000 1.078 109 L CA 0.649 55.455 54.840 -0.056 0.000 0.815 109 L CB 1.432 43.462 42.059 -0.048 0.000 1.162 109 L HN 0.654 nan 8.230 nan 0.000 0.435 110 T N 6.004 120.473 114.554 -0.141 0.000 2.853 110 T HA 0.494 4.843 4.350 -0.001 0.000 0.317 110 T C -2.457 172.109 174.700 -0.222 0.000 1.059 110 T CA -0.979 60.981 62.100 -0.233 0.000 0.954 110 T CB 0.717 69.580 68.868 -0.009 0.000 0.994 110 T HN 0.496 nan 8.240 nan 0.000 0.479 111 P HA 0.393 nan 4.420 nan 0.000 0.213 111 P C -0.012 177.301 177.300 0.021 0.000 1.840 111 P CA -0.742 62.277 63.100 -0.135 0.000 1.192 111 P CB 0.293 31.919 31.700 -0.122 0.000 1.717 112 S N 0.243 115.984 115.700 0.068 0.000 3.445 112 S HA -0.233 4.237 4.470 -0.001 0.000 0.319 112 S C 1.201 175.916 174.600 0.190 0.000 1.209 112 S CA 1.131 59.400 58.200 0.115 0.000 0.934 112 S CB -2.224 61.006 63.200 0.051 0.000 0.999 112 S HN 0.538 nan 8.310 nan 0.000 0.582 113 H N 0.925 120.004 119.070 0.014 0.000 2.353 113 H HA 0.110 4.666 4.556 -0.000 0.000 0.300 113 H C 2.104 177.406 175.328 -0.044 0.000 1.090 113 H CA 1.298 57.304 56.048 -0.070 0.000 1.327 113 H CB -0.518 29.259 29.762 0.025 0.000 1.383 113 H HN 0.543 nan 8.280 nan 0.000 0.508 114 I N 0.838 121.622 120.570 0.357 0.000 2.203 114 I HA -0.472 3.698 4.170 -0.001 0.000 0.237 114 I C 2.585 178.864 176.117 0.270 0.000 0.993 114 I CA 2.043 63.554 61.300 0.352 0.000 1.277 114 I CB -0.378 37.748 38.000 0.210 0.000 0.984 114 I HN 0.226 nan 8.210 nan 0.000 0.402 115 K N 0.525 121.048 120.400 0.205 0.000 2.160 115 K HA -0.249 4.071 4.320 -0.001 0.000 0.206 115 K C 2.081 178.802 176.600 0.202 0.000 1.047 115 K CA 1.606 58.013 56.287 0.199 0.000 0.930 115 K CB -0.107 32.351 32.500 -0.069 0.000 0.720 115 K HN 0.449 nan 8.250 nan 0.000 0.450 116 A N 0.419 123.249 122.820 0.015 0.000 1.841 116 A HA -0.145 4.174 4.320 -0.001 0.000 0.214 116 A C 1.905 179.458 177.584 -0.051 0.000 1.195 116 A CA 1.230 53.207 52.037 -0.100 0.000 0.611 116 A CB -0.972 17.838 19.000 -0.317 0.000 0.835 116 A HN 0.379 nan 8.150 nan 0.000 0.443 117 Y N -0.819 119.542 120.300 0.101 0.000 2.040 117 Y HA -0.352 4.197 4.550 -0.000 0.000 0.275 117 Y C 2.842 178.796 175.900 0.090 0.000 1.171 117 Y CA 1.580 59.724 58.100 0.073 0.000 1.123 117 Y CB -0.474 38.024 38.460 0.063 0.000 0.963 117 Y HN 0.163 nan 8.280 nan 0.000 0.493 118 M N -0.610 119.186 119.600 0.326 0.000 2.073 118 M HA -0.237 4.242 4.480 -0.001 0.000 0.258 118 M C 2.343 178.773 176.300 0.217 0.000 1.070 118 M CA 1.387 56.871 55.300 0.307 0.000 1.103 118 M CB -1.456 31.430 32.600 0.476 0.000 1.321 118 M HN 0.393 nan 8.290 nan 0.000 0.405 119 L N -0.101 121.269 121.223 0.244 0.000 2.197 119 L HA -0.206 4.134 4.340 -0.001 0.000 0.215 119 L C 2.136 178.921 176.870 -0.142 0.000 1.095 119 L CA 1.855 56.587 54.840 -0.180 0.000 0.764 119 L CB -0.488 41.533 42.059 -0.063 0.000 0.897 119 L HN 0.327 nan 8.230 nan 0.000 0.436 120 M N -2.664 116.924 119.600 -0.020 0.000 2.447 120 M HA -0.054 4.426 4.480 -0.001 0.000 0.266 120 M C 1.893 178.190 176.300 -0.006 0.000 1.120 120 M CA 1.186 56.481 55.300 -0.008 0.000 1.166 120 M CB -0.189 32.425 32.600 0.024 0.000 1.349 120 M HN 0.084 nan 8.290 nan 0.000 0.463 121 T N 1.501 116.062 114.554 0.011 0.000 2.803 121 T HA -0.088 4.261 4.350 -0.001 0.000 0.269 121 T C 1.775 176.437 174.700 -0.064 0.000 1.052 121 T CA 1.111 63.198 62.100 -0.021 0.000 1.136 121 T CB -0.232 68.632 68.868 -0.008 0.000 0.864 121 T HN 0.303 nan 8.240 nan 0.000 0.467 122 L N 0.292 121.468 121.223 -0.078 0.000 2.162 122 L HA -0.002 4.338 4.340 -0.001 0.000 0.205 122 L C 2.807 179.597 176.870 -0.133 0.000 1.086 122 L CA 1.065 55.836 54.840 -0.116 0.000 0.778 122 L CB -0.550 41.420 42.059 -0.147 0.000 0.928 122 L HN 0.264 nan 8.230 nan 0.000 0.446 123 Q N 0.099 119.830 119.800 -0.116 0.000 2.124 123 Q HA -0.128 4.212 4.340 -0.001 0.000 0.202 123 Q C 2.265 178.164 176.000 -0.168 0.000 0.977 123 Q CA 1.390 57.152 55.803 -0.068 0.000 0.850 123 Q CB -0.367 28.396 28.738 0.042 0.000 0.901 123 Q HN 0.580 nan 8.270 nan 0.000 0.429 124 G N 1.223 109.942 108.800 -0.134 0.000 2.511 124 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.216 124 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.216 124 G C 1.362 176.154 174.900 -0.179 0.000 1.218 124 G CA 0.672 45.667 45.100 -0.175 0.000 0.788 124 G HN 0.197 nan 8.290 nan 0.000 0.560 125 L N 0.231 121.338 121.223 -0.193 0.000 1.990 125 L HA -0.170 4.170 4.340 -0.001 0.000 0.213 125 L C 2.883 179.485 176.870 -0.445 0.000 1.072 125 L CA 1.958 56.574 54.840 -0.373 0.000 0.755 125 L CB -0.458 41.374 42.059 -0.377 0.000 0.889 125 L HN 0.453 nan 8.230 nan 0.000 0.432 126 E N -0.820 119.230 120.200 -0.251 0.000 2.147 126 E HA -0.327 4.023 4.350 -0.001 0.000 0.199 126 E C 2.069 178.602 176.600 -0.112 0.000 1.005 126 E CA 1.941 58.255 56.400 -0.143 0.000 0.810 126 E CB -0.230 29.417 29.700 -0.089 0.000 0.736 126 E HN 0.500 nan 8.360 nan 0.000 0.460 127 Y N 0.854 120.993 120.300 -0.269 0.000 2.092 127 Y HA -0.189 4.361 4.550 -0.001 0.000 0.282 127 Y C 2.196 178.083 175.900 -0.023 0.000 1.126 127 Y CA 1.826 59.818 58.100 -0.181 0.000 1.111 127 Y CB -0.484 37.731 38.460 -0.409 0.000 0.987 127 Y HN -0.012 nan 8.280 nan 0.000 0.489 128 L N -0.245 121.052 121.223 0.124 0.000 2.064 128 L HA -0.392 3.948 4.340 -0.001 0.000 0.216 128 L C 2.424 179.338 176.870 0.074 0.000 1.077 128 L CA 2.156 57.069 54.840 0.123 0.000 0.766 128 L CB -0.842 41.307 42.059 0.150 0.000 0.890 128 L HN 0.506 nan 8.230 nan 0.000 0.435 129 H N -1.369 117.662 119.070 -0.065 0.000 2.276 129 H HA -0.202 4.354 4.556 -0.001 0.000 0.301 129 H C 2.374 177.520 175.328 -0.303 0.000 1.073 129 H CA 0.988 56.946 56.048 -0.150 0.000 1.311 129 H CB -0.003 29.680 29.762 -0.132 0.000 1.379 129 H HN 0.290 nan 8.280 nan 0.000 0.494 130 Q N 0.136 119.799 119.800 -0.227 0.000 2.242 130 Q HA -0.192 4.147 4.340 -0.001 0.000 0.211 130 Q C 0.969 176.642 176.000 -0.546 0.000 0.992 130 Q CA 1.443 56.972 55.803 -0.456 0.000 0.889 130 Q CB 0.071 28.522 28.738 -0.478 0.000 0.913 130 Q HN 0.603 nan 8.270 nan 0.000 0.422 131 H N -2.625 116.343 119.070 -0.171 0.000 2.567 131 H HA -0.011 4.545 4.556 -0.001 0.000 0.294 131 H C -0.504 174.986 175.328 0.269 0.000 1.050 131 H CA 0.239 56.301 56.048 0.023 0.000 1.168 131 H CB -0.210 29.436 29.762 -0.192 0.000 1.422 131 H HN 0.367 nan 8.280 nan 0.000 0.562 132 W N -0.041 121.246 121.300 -0.022 0.000 3.834 132 W HA -0.212 4.448 4.660 -0.001 0.000 0.320 132 W C -0.485 176.004 176.519 -0.050 0.000 1.201 132 W CA 0.100 57.423 57.345 -0.036 0.000 0.701 132 W CB -2.805 26.629 29.460 -0.043 0.000 2.264 132 W HN 0.104 nan 8.180 nan 0.000 1.413 133 I N 1.521 122.172 120.570 0.135 0.000 2.362 133 I HA 0.350 4.519 4.170 -0.001 0.000 0.289 133 I C 0.636 176.807 176.117 0.089 0.000 0.994 133 I CA -1.229 60.062 61.300 -0.015 0.000 1.158 133 I CB 0.565 38.460 38.000 -0.174 0.000 1.315 133 I HN -0.085 nan 8.210 nan 0.000 0.451 134 L N 3.423 124.684 121.223 0.064 0.000 2.289 134 L HA 0.531 4.870 4.340 -0.001 0.000 0.285 134 L C 0.054 177.032 176.870 0.179 0.000 1.049 134 L CA -0.607 54.350 54.840 0.194 0.000 0.804 134 L CB 0.679 42.843 42.059 0.174 0.000 1.195 134 L HN 0.551 nan 8.230 nan 0.000 0.428 135 H N 2.856 122.041 119.070 0.191 0.000 3.109 135 H HA 0.232 4.788 4.556 -0.001 0.000 0.266 135 H C 0.727 176.186 175.328 0.219 0.000 1.334 135 H CA -0.166 56.027 56.048 0.241 0.000 1.456 135 H CB 0.505 30.399 29.762 0.219 0.000 1.587 135 H HN 0.680 nan 8.280 nan 0.000 0.500 136 R N 2.250 122.977 120.500 0.379 0.000 2.316 136 R HA -0.047 4.293 4.340 -0.001 0.000 0.202 136 R C 0.001 176.512 176.300 0.351 0.000 1.029 136 R CA 1.048 57.362 56.100 0.358 0.000 1.018 136 R CB 0.222 30.727 30.300 0.340 0.000 0.888 136 R HN 0.674 nan 8.270 nan 0.000 0.471 137 D N -0.122 120.552 120.400 0.457 0.000 2.772 137 D HA 0.017 4.657 4.640 -0.001 0.000 0.326 137 D C -0.517 175.851 176.300 0.114 0.000 1.207 137 D CA -0.275 53.879 54.000 0.256 0.000 0.777 137 D CB -0.077 40.835 40.800 0.188 0.000 1.169 137 D HN -0.018 nan 8.370 nan 0.000 0.506 138 L N 1.880 123.062 121.223 -0.069 0.000 2.534 138 L HA 0.118 4.458 4.340 -0.001 0.000 0.271 138 L C 0.838 177.517 176.870 -0.317 0.000 1.178 138 L CA 0.692 55.356 54.840 -0.293 0.000 0.907 138 L CB 0.269 42.170 42.059 -0.263 0.000 1.164 138 L HN 0.309 nan 8.230 nan 0.000 0.482 139 K N 3.280 123.420 120.400 -0.433 0.000 2.318 139 K HA 0.548 4.867 4.320 -0.001 0.000 0.265 139 K C -2.642 173.686 176.600 -0.453 0.000 1.055 139 K CA -1.615 54.193 56.287 -0.799 0.000 0.896 139 K CB 0.928 32.891 32.500 -0.894 0.000 1.479 139 K HN -0.071 nan 8.250 nan 0.000 0.449 140 P HA -0.126 nan 4.420 nan 0.000 0.215 140 P C 1.003 178.198 177.300 -0.176 0.000 1.157 140 P CA 1.502 64.490 63.100 -0.187 0.000 0.856 140 P CB -0.117 31.539 31.700 -0.072 0.000 0.786 141 N N 0.534 119.133 118.700 -0.169 0.000 2.122 141 N HA -0.248 4.492 4.740 -0.001 0.000 0.199 141 N C 1.132 176.544 175.510 -0.164 0.000 1.007 141 N CA 2.160 55.116 53.050 -0.158 0.000 0.892 141 N CB -1.350 37.047 38.487 -0.151 0.000 1.050 141 N HN -0.016 nan 8.380 nan 0.000 0.468 142 N N -0.415 118.182 118.700 -0.171 0.000 2.383 142 N HA 0.070 4.810 4.740 -0.001 0.000 0.192 142 N C -0.608 174.820 175.510 -0.136 0.000 1.141 142 N CA 0.106 53.072 53.050 -0.139 0.000 0.851 142 N CB 0.079 38.522 38.487 -0.074 0.000 0.976 142 N HN 0.366 nan 8.380 nan 0.000 0.465 143 L N 1.859 122.991 121.223 -0.151 0.000 2.315 143 L HA 0.225 4.565 4.340 -0.001 0.000 0.278 143 L C -0.555 176.246 176.870 -0.116 0.000 1.088 143 L CA -0.479 54.286 54.840 -0.125 0.000 0.899 143 L CB 0.461 42.444 42.059 -0.128 0.000 1.277 143 L HN -0.190 nan 8.230 nan 0.000 0.431 144 L N 4.016 125.176 121.223 -0.106 0.000 2.418 144 L HA 0.443 4.783 4.340 -0.001 0.000 0.265 144 L C -0.132 176.690 176.870 -0.080 0.000 1.143 144 L CA 0.014 54.782 54.840 -0.119 0.000 0.809 144 L CB 1.113 43.084 42.059 -0.146 0.000 1.124 144 L HN 0.362 nan 8.230 nan 0.000 0.456 145 L N 1.942 123.107 121.223 -0.096 0.000 2.464 145 L HA 0.374 4.714 4.340 -0.001 0.000 0.266 145 L C -0.747 176.076 176.870 -0.079 0.000 0.965 145 L CA -0.840 53.972 54.840 -0.047 0.000 0.833 145 L CB 2.160 44.219 42.059 0.000 0.000 1.296 145 L HN 0.676 nan 8.230 nan 0.000 0.405 146 D N 0.830 121.204 120.400 -0.043 0.000 2.506 146 D HA 0.130 4.769 4.640 -0.001 0.000 0.272 146 D C 0.675 176.976 176.300 0.002 0.000 1.214 146 D CA -0.466 53.515 54.000 -0.032 0.000 1.067 146 D CB 0.674 41.471 40.800 -0.004 0.000 1.117 146 D HN 0.377 nan 8.370 nan 0.000 0.578 147 E N -0.863 119.354 120.200 0.030 0.000 2.267 147 E HA -0.105 4.244 4.350 -0.001 0.000 0.197 147 E C 0.838 177.451 176.600 0.021 0.000 0.998 147 E CA 1.017 57.440 56.400 0.039 0.000 0.830 147 E CB -0.277 29.456 29.700 0.055 0.000 0.751 147 E HN 0.367 nan 8.360 nan 0.000 0.491 148 N N -0.395 118.312 118.700 0.012 0.000 2.236 148 N HA 0.080 4.819 4.740 -0.001 0.000 0.196 148 N C 0.506 176.010 175.510 -0.011 0.000 1.114 148 N CA 0.712 53.761 53.050 -0.002 0.000 0.859 148 N CB 1.110 39.593 38.487 -0.007 0.000 0.982 148 N HN 0.219 nan 8.380 nan 0.000 0.493 149 G N 1.399 110.202 108.800 0.005 0.000 2.305 149 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.287 149 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.287 149 G C -0.013 174.883 174.900 -0.008 0.000 1.036 149 G CA 0.234 45.342 45.100 0.013 0.000 0.887 149 G HN 0.169 nan 8.290 nan 0.000 0.505 150 V N 0.143 120.055 119.914 -0.004 0.000 2.408 150 V HA 0.587 4.706 4.120 -0.001 0.000 0.267 150 V C 0.698 176.799 176.094 0.013 0.000 1.047 150 V CA -0.654 61.642 62.300 -0.006 0.000 0.937 150 V CB 1.522 33.335 31.823 -0.016 0.000 0.999 150 V HN 0.535 nan 8.190 nan 0.000 0.472 151 L N 6.326 127.568 121.223 0.032 0.000 2.289 151 L HA 0.590 4.929 4.340 -0.001 0.000 0.285 151 L C -0.115 176.769 176.870 0.023 0.000 1.049 151 L CA 0.092 54.958 54.840 0.044 0.000 0.804 151 L CB 0.728 42.852 42.059 0.107 0.000 1.195 151 L HN 0.626 nan 8.230 nan 0.000 0.428 152 K N 5.872 126.274 120.400 0.003 0.000 2.318 152 K HA 0.533 4.853 4.320 -0.001 0.000 0.249 152 K C -1.290 175.306 176.600 -0.008 0.000 0.942 152 K CA -0.874 55.417 56.287 0.007 0.000 0.808 152 K CB 2.152 34.655 32.500 0.005 0.000 1.189 152 K HN 0.535 nan 8.250 nan 0.000 0.428 153 L N 1.929 123.164 121.223 0.020 0.000 2.371 153 L HA 0.364 4.704 4.340 -0.001 0.000 0.272 153 L C 0.756 177.662 176.870 0.061 0.000 1.124 153 L CA -0.641 54.225 54.840 0.044 0.000 0.816 153 L CB 0.930 43.057 42.059 0.113 0.000 1.129 153 L HN 0.766 nan 8.230 nan 0.000 0.448 154 A N 2.348 125.202 122.820 0.056 0.000 2.325 154 A HA 0.106 4.426 4.320 -0.001 0.000 0.260 154 A C -0.022 177.476 177.584 -0.143 0.000 1.133 154 A CA -0.494 51.487 52.037 -0.094 0.000 0.801 154 A CB 0.045 18.963 19.000 -0.137 0.000 1.092 154 A HN 0.855 nan 8.150 nan 0.000 0.504 155 D N 0.144 120.324 120.400 -0.366 0.000 2.417 155 D HA 0.116 4.756 4.640 -0.001 0.000 0.250 155 D C -0.338 175.632 176.300 -0.550 0.000 1.166 155 D CA -0.189 53.520 54.000 -0.485 0.000 0.881 155 D CB 0.194 40.798 40.800 -0.327 0.000 1.164 155 D HN 0.368 nan 8.370 nan 0.000 0.467 156 F N 0.940 120.626 119.950 -0.440 0.000 2.588 156 F HA 0.343 4.870 4.527 -0.001 0.000 0.367 156 F C 1.591 177.203 175.800 -0.312 0.000 1.228 156 F CA -0.523 57.098 58.000 -0.632 0.000 1.289 156 F CB -1.137 37.594 39.000 -0.448 0.000 1.738 156 F HN 0.679 nan 8.300 nan 0.000 0.680 157 G N 2.777 111.449 108.800 -0.212 0.000 3.099 157 G HA2 -0.437 3.523 3.960 -0.001 0.000 0.331 157 G HA3 -0.437 3.523 3.960 -0.001 0.000 0.331 157 G C 1.180 175.878 174.900 -0.337 0.000 1.216 157 G CA 0.774 45.634 45.100 -0.399 0.000 0.977 157 G HN 1.026 nan 8.290 nan 0.000 0.600 158 L N -0.161 120.957 121.223 -0.175 0.000 2.551 158 L HA 0.437 4.777 4.340 -0.001 0.000 0.230 158 L C 2.654 179.576 176.870 0.086 0.000 1.163 158 L CA 2.116 56.978 54.840 0.038 0.000 0.826 158 L CB -0.794 41.431 42.059 0.276 0.000 0.943 158 L HN 0.839 nan 8.230 nan 0.000 0.452 159 A N -0.407 122.467 122.820 0.090 0.000 2.121 159 A HA -0.046 4.274 4.320 -0.001 0.000 0.218 159 A C 2.081 179.660 177.584 -0.009 0.000 1.154 159 A CA 1.232 53.276 52.037 0.013 0.000 0.679 159 A CB -0.071 18.733 19.000 -0.326 0.000 0.795 159 A HN 0.532 nan 8.150 nan 0.000 0.458 160 K N -2.069 118.309 120.400 -0.037 0.000 3.340 160 K HA 0.148 4.468 4.320 -0.001 0.000 0.291 160 K C 1.964 178.538 176.600 -0.044 0.000 1.512 160 K CA 0.753 57.033 56.287 -0.011 0.000 1.268 160 K CB -0.507 31.999 32.500 0.010 0.000 2.947 160 K HN 0.334 nan 8.250 nan 0.000 0.848 161 S N 2.223 117.890 115.700 -0.055 0.000 2.264 161 S HA -0.305 4.164 4.470 -0.001 0.000 0.361 161 S C 2.027 176.452 174.600 -0.291 0.000 1.089 161 S CA 2.575 60.741 58.200 -0.056 0.000 1.906 161 S CB -1.551 61.660 63.200 0.018 0.000 1.538 161 S HN 0.316 nan 8.310 nan 0.000 0.491 162 F N 2.903 122.686 119.950 -0.279 0.000 2.046 162 F HA 0.107 4.634 4.527 -0.000 0.000 0.297 162 F C 3.152 178.853 175.800 -0.165 0.000 1.123 162 F CA 0.258 58.076 58.000 -0.303 0.000 1.199 162 F CB -1.929 36.978 39.000 -0.155 0.000 0.972 162 F HN 0.445 nan 8.300 nan 0.000 0.474 163 G N -0.706 108.151 108.800 0.095 0.000 2.681 163 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.224 163 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.224 163 G C 0.723 175.645 174.900 0.037 0.000 1.100 163 G CA 1.594 46.735 45.100 0.070 0.000 0.743 163 G HN 0.442 nan 8.290 nan 0.000 0.612 164 S N -0.212 115.497 115.700 0.015 0.000 2.751 164 S HA 0.605 5.075 4.470 -0.001 0.000 0.310 164 S C -2.060 172.543 174.600 0.004 0.000 1.128 164 S CA -1.164 57.045 58.200 0.015 0.000 0.931 164 S CB 2.164 65.379 63.200 0.025 0.000 1.177 164 S HN -0.004 nan 8.310 nan 0.000 0.530 165 P HA 0.230 nan 4.420 nan 0.000 0.313 165 P C -1.048 176.308 177.300 0.094 0.000 1.419 165 P CA -0.206 62.916 63.100 0.037 0.000 0.842 165 P CB -0.204 31.520 31.700 0.040 0.000 2.041 166 N N -1.315 117.461 118.700 0.128 0.000 3.975 166 N HA -0.186 4.553 4.740 -0.001 0.000 0.313 166 N C -0.222 175.493 175.510 0.342 0.000 2.165 166 N CA 0.632 53.792 53.050 0.184 0.000 3.027 166 N CB -0.705 37.872 38.487 0.150 0.000 0.322 166 N HN 0.408 nan 8.380 nan 0.000 0.812 167 R N 1.576 122.256 120.500 0.299 0.000 2.468 167 R HA 0.519 4.858 4.340 -0.001 0.000 0.302 167 R C -0.672 175.756 176.300 0.214 0.000 1.041 167 R CA -0.376 55.904 56.100 0.299 0.000 0.899 167 R CB 0.885 31.348 30.300 0.272 0.000 1.167 167 R HN 0.647 nan 8.270 nan 0.000 0.483 168 A N 6.277 129.188 122.820 0.152 0.000 3.105 168 A HA 0.163 4.483 4.320 -0.001 0.000 0.272 168 A C 0.149 177.821 177.584 0.147 0.000 1.466 168 A CA -0.650 51.527 52.037 0.235 0.000 1.101 168 A CB -1.001 18.070 19.000 0.118 0.000 1.065 168 A HN 0.842 nan 8.150 nan 0.000 0.643 172 Q N 0.212 119.973 119.800 -0.065 0.000 2.511 172 Q HA 0.468 4.807 4.340 -0.001 0.000 0.289 172 Q C -0.523 175.430 176.000 -0.077 0.000 1.021 172 Q CA -1.178 54.544 55.803 -0.135 0.000 0.785 172 Q CB 2.712 31.355 28.738 -0.159 0.000 1.472 172 Q HN 0.149 nan 8.270 nan 0.000 0.411 173 V N -0.048 119.816 119.914 -0.084 0.000 2.521 173 V HA 0.194 4.314 4.120 -0.001 0.000 0.286 173 V C 0.776 176.769 176.094 -0.167 0.000 1.034 173 V CA -0.719 61.525 62.300 -0.093 0.000 1.045 173 V CB -0.055 31.724 31.823 -0.073 0.000 0.974 173 V HN 0.524 nan 8.190 nan 0.000 0.480 174 V N 2.956 122.781 119.914 -0.148 0.000 2.924 174 V HA 0.632 4.751 4.120 -0.001 0.000 0.305 174 V C 0.628 176.508 176.094 -0.356 0.000 1.073 174 V CA 0.238 62.436 62.300 -0.171 0.000 1.098 174 V CB 0.851 32.629 31.823 -0.075 0.000 1.000 174 V HN 1.203 nan 8.190 nan 0.000 0.484 175 T N 0.660 115.021 114.554 -0.322 0.000 3.032 175 T HA 0.625 4.974 4.350 -0.001 0.000 0.312 175 T C -0.233 174.379 174.700 -0.146 0.000 1.078 175 T CA -0.770 61.009 62.100 -0.536 0.000 1.028 175 T CB 1.735 70.193 68.868 -0.684 0.000 1.091 175 T HN 1.000 nan 8.240 nan 0.000 0.457 176 R N 1.085 121.514 120.500 -0.119 0.000 2.629 176 R HA 0.290 4.630 4.340 -0.001 0.000 0.408 176 R C -0.457 176.002 176.300 0.266 0.000 1.057 176 R CA -0.741 55.434 56.100 0.123 0.000 1.119 176 R CB 0.059 30.427 30.300 0.113 0.000 1.403 176 R HN 0.547 nan 8.270 nan 0.000 0.576 177 W N -0.112 121.200 121.300 0.019 0.000 3.345 177 W HA 0.273 4.932 4.660 -0.001 0.000 0.282 177 W C -0.180 176.099 176.519 -0.400 0.000 1.302 177 W CA -0.316 56.872 57.345 -0.261 0.000 1.724 177 W CB -0.345 28.832 29.460 -0.473 0.000 1.104 177 W HN 0.250 nan 8.180 nan 0.000 0.694 178 Y N -1.383 119.153 120.300 0.393 0.000 2.590 178 Y HA 0.238 4.787 4.550 -0.000 0.000 0.263 178 Y C 1.123 177.249 175.900 0.376 0.000 1.069 178 Y CA -1.053 57.275 58.100 0.380 0.000 1.242 178 Y CB -0.103 38.499 38.460 0.237 0.000 1.357 178 Y HN -0.454 nan 8.280 nan 0.000 0.556 179 R N 2.726 123.442 120.500 0.360 0.000 2.473 179 R HA 0.284 4.624 4.340 -0.001 0.000 0.315 179 R C 0.244 176.508 176.300 -0.061 0.000 0.972 179 R CA 0.302 56.489 56.100 0.145 0.000 1.047 179 R CB 0.004 30.354 30.300 0.084 0.000 0.932 179 R HN 0.270 nan 8.270 nan 0.000 0.411 180 A N 7.476 130.122 122.820 -0.291 0.000 2.445 180 A HA 0.216 4.536 4.320 -0.001 0.000 0.242 180 A C -1.412 175.800 177.584 -0.620 0.000 1.075 180 A CA -1.108 50.368 52.037 -0.936 0.000 0.777 180 A CB 0.156 18.844 19.000 -0.520 0.000 1.013 180 A HN 0.744 nan 8.150 nan 0.000 0.493 181 P HA -0.228 nan 4.420 nan 0.000 0.217 181 P C 1.145 178.570 177.300 0.209 0.000 1.150 181 P CA 1.610 64.573 63.100 -0.229 0.000 0.832 181 P CB 0.003 31.672 31.700 -0.052 0.000 0.787 182 E N 1.025 121.415 120.200 0.317 0.000 2.130 182 E HA -0.183 4.167 4.350 -0.001 0.000 0.196 182 E C 2.170 178.911 176.600 0.235 0.000 0.998 182 E CA 1.179 57.867 56.400 0.480 0.000 0.806 182 E CB -1.370 28.581 29.700 0.417 0.000 0.738 182 E HN 0.286 nan 8.360 nan 0.000 0.459 183 L N 0.369 121.616 121.223 0.040 0.000 1.988 183 L HA -0.156 4.184 4.340 -0.001 0.000 0.207 183 L C 2.946 179.821 176.870 0.007 0.000 1.071 183 L CA 1.124 55.945 54.840 -0.033 0.000 0.744 183 L CB -0.627 41.346 42.059 -0.142 0.000 0.893 183 L HN 0.076 nan 8.230 nan 0.000 0.433 184 L N -1.189 120.006 121.223 -0.046 0.000 2.263 184 L HA -0.228 4.111 4.340 -0.001 0.000 0.216 184 L C 1.906 178.753 176.870 -0.039 0.000 1.111 184 L CA 1.434 56.218 54.840 -0.094 0.000 0.773 184 L CB -0.502 41.419 42.059 -0.230 0.000 0.906 184 L HN 0.151 nan 8.230 nan 0.000 0.439 185 F N -0.329 119.665 119.950 0.073 0.000 2.664 185 F HA 0.229 4.755 4.527 -0.001 0.000 0.301 185 F C 1.628 177.478 175.800 0.083 0.000 1.126 185 F CA 0.033 58.096 58.000 0.106 0.000 1.373 185 F CB 0.253 39.330 39.000 0.128 0.000 1.042 185 F HN 0.174 nan 8.300 nan 0.000 0.535 186 G N 1.099 110.029 108.800 0.217 0.000 2.160 186 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.251 186 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.251 186 G C 0.328 175.310 174.900 0.137 0.000 1.008 186 G CA -0.021 45.165 45.100 0.144 0.000 0.724 186 G HN 0.614 nan 8.290 nan 0.000 0.514 187 A N -0.115 122.801 122.820 0.161 0.000 2.545 187 A HA 0.518 4.838 4.320 -0.001 0.000 0.253 187 A C 1.361 179.054 177.584 0.182 0.000 1.074 187 A CA 0.400 52.539 52.037 0.169 0.000 0.760 187 A CB 0.204 19.331 19.000 0.212 0.000 1.005 187 A HN 0.345 nan 8.150 nan 0.000 0.506 188 R N 1.659 122.259 120.500 0.167 0.000 2.426 188 R HA 0.169 4.509 4.340 -0.001 0.000 0.263 188 R C -0.072 176.354 176.300 0.210 0.000 0.961 188 R CA 0.359 56.568 56.100 0.180 0.000 1.086 188 R CB -0.790 29.575 30.300 0.108 0.000 1.186 188 R HN 0.908 nan 8.270 nan 0.000 0.537 189 M N -0.816 118.937 119.600 0.256 0.000 2.284 189 M HA 0.498 4.978 4.480 -0.001 0.000 0.281 189 M C -1.719 174.702 176.300 0.202 0.000 1.083 189 M CA -1.041 54.332 55.300 0.123 0.000 0.965 189 M CB 2.209 34.842 32.600 0.055 0.000 1.717 189 M HN 0.027 nan 8.290 nan 0.000 0.479 190 Y N 0.740 121.064 120.300 0.040 0.000 2.725 190 Y HA 1.012 5.562 4.550 -0.001 0.000 0.333 190 Y C -0.528 175.379 175.900 0.011 0.000 1.242 190 Y CA -0.467 57.654 58.100 0.035 0.000 1.059 190 Y CB 0.729 39.215 38.460 0.043 0.000 1.306 190 Y HN 0.961 nan 8.280 nan 0.000 0.454 191 G N -0.187 108.701 108.800 0.148 0.000 2.871 191 G HA2 0.412 4.372 3.960 -0.001 0.000 0.282 191 G HA3 0.412 4.372 3.960 -0.001 0.000 0.282 191 G C 0.297 175.194 174.900 -0.005 0.000 1.212 191 G CA -0.260 44.840 45.100 -0.001 0.000 0.812 191 G HN 1.297 nan 8.290 nan 0.000 0.547 192 V N -0.472 119.337 119.914 -0.174 0.000 2.439 192 V HA -0.064 4.055 4.120 -0.001 0.000 0.253 192 V C 2.767 178.812 176.094 -0.082 0.000 1.074 192 V CA 2.689 64.795 62.300 -0.324 0.000 1.076 192 V CB -1.581 29.930 31.823 -0.520 0.000 0.664 192 V HN 1.058 nan 8.190 nan 0.000 0.461 193 G N 0.078 108.863 108.800 -0.024 0.000 2.469 193 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.220 193 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.220 193 G C 1.564 176.509 174.900 0.074 0.000 1.136 193 G CA 1.355 46.465 45.100 0.018 0.000 0.759 193 G HN 0.456 nan 8.290 nan 0.000 0.562 194 V N 1.276 121.241 119.914 0.085 0.000 2.252 194 V HA -0.224 3.896 4.120 -0.001 0.000 0.249 194 V C 2.622 178.811 176.094 0.157 0.000 1.056 194 V CA 2.434 64.793 62.300 0.099 0.000 1.022 194 V CB -0.403 31.493 31.823 0.122 0.000 0.641 194 V HN 0.311 nan 8.190 nan 0.000 0.445 195 D N -0.972 119.531 120.400 0.171 0.000 2.178 195 D HA -0.120 4.519 4.640 -0.001 0.000 0.202 195 D C 2.158 178.543 176.300 0.141 0.000 0.974 195 D CA 1.059 55.173 54.000 0.190 0.000 0.841 195 D CB -0.166 40.824 40.800 0.317 0.000 0.953 195 D HN 0.256 nan 8.370 nan 0.000 0.478 196 M N -0.629 119.047 119.600 0.127 0.000 2.099 196 M HA -0.113 4.367 4.480 -0.001 0.000 0.262 196 M C 2.154 178.437 176.300 -0.028 0.000 1.067 196 M CA 0.761 56.090 55.300 0.048 0.000 1.124 196 M CB -1.369 31.250 32.600 0.032 0.000 1.353 196 M HN 0.293 nan 8.290 nan 0.000 0.410 197 W N 1.497 122.686 121.300 -0.185 0.000 2.338 197 W HA -0.208 4.451 4.660 -0.001 0.000 0.304 197 W C 2.180 178.587 176.519 -0.187 0.000 1.212 197 W CA 2.447 59.618 57.345 -0.290 0.000 1.264 197 W CB -0.397 28.980 29.460 -0.138 0.000 1.142 197 W HN 0.270 nan 8.180 nan 0.000 0.512 198 A N 0.494 123.465 122.820 0.251 0.000 1.858 198 A HA -0.202 4.118 4.320 -0.001 0.000 0.216 198 A C 2.177 179.786 177.584 0.042 0.000 1.190 198 A CA 2.537 54.712 52.037 0.230 0.000 0.617 198 A CB -1.288 17.825 19.000 0.188 0.000 0.827 198 A HN 0.100 nan 8.150 nan 0.000 0.443 199 V N 0.156 120.044 119.914 -0.042 0.000 2.317 199 V HA -0.296 3.823 4.120 -0.001 0.000 0.251 199 V C 2.812 178.778 176.094 -0.213 0.000 1.065 199 V CA 2.183 64.422 62.300 -0.101 0.000 1.049 199 V CB -1.593 30.178 31.823 -0.087 0.000 0.651 199 V HN 0.666 nan 8.190 nan 0.000 0.450 200 G N -1.156 107.366 108.800 -0.463 0.000 2.529 200 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.219 200 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.219 200 G C 1.688 176.349 174.900 -0.398 0.000 1.177 200 G CA 1.541 46.076 45.100 -0.940 0.000 0.773 200 G HN 0.574 nan 8.290 nan 0.000 0.573 201 C N -0.099 119.115 119.300 -0.144 0.000 2.450 201 C HA 0.206 4.666 4.460 -0.001 0.000 0.279 201 C C 2.807 177.955 174.990 0.264 0.000 1.335 201 C CA 0.098 59.278 59.018 0.270 0.000 1.749 201 C CB -0.963 27.003 27.740 0.377 0.000 1.963 201 C HN 0.458 nan 8.230 nan 0.000 0.501 202 I N 0.509 121.193 120.570 0.190 0.000 2.133 202 I HA -0.212 3.957 4.170 -0.001 0.000 0.238 202 I C 2.576 178.706 176.117 0.022 0.000 1.074 202 I CA 1.389 62.761 61.300 0.120 0.000 1.342 202 I CB -0.494 37.514 38.000 0.014 0.000 1.053 202 I HN 0.298 nan 8.210 nan 0.000 0.404 203 L N 0.712 121.900 121.223 -0.058 0.000 1.997 203 L HA -0.330 4.009 4.340 -0.001 0.000 0.216 203 L C 2.753 179.523 176.870 -0.167 0.000 1.074 203 L CA 2.107 56.873 54.840 -0.124 0.000 0.763 203 L CB -0.542 41.389 42.059 -0.213 0.000 0.890 203 L HN 0.342 nan 8.230 nan 0.000 0.434 204 A N -0.539 122.153 122.820 -0.214 0.000 1.971 204 A HA -0.351 3.969 4.320 -0.001 0.000 0.222 204 A C 2.107 179.680 177.584 -0.018 0.000 1.182 204 A CA 2.394 54.290 52.037 -0.236 0.000 0.649 204 A CB -0.687 17.995 19.000 -0.530 0.000 0.818 204 A HN 0.668 nan 8.150 nan 0.000 0.458 205 E N -1.041 119.182 120.200 0.039 0.000 2.107 205 E HA -0.087 4.263 4.350 -0.001 0.000 0.191 205 E C 1.757 178.383 176.600 0.044 0.000 0.982 205 E CA 0.697 57.148 56.400 0.086 0.000 0.809 205 E CB -0.122 29.665 29.700 0.144 0.000 0.756 205 E HN 0.452 nan 8.360 nan 0.000 0.459 206 L N 0.712 121.941 121.223 0.011 0.000 2.079 206 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 206 L C 1.933 178.815 176.870 0.020 0.000 1.081 206 L CA 1.427 56.269 54.840 0.003 0.000 0.752 206 L CB -0.639 41.426 42.059 0.009 0.000 0.896 206 L HN 0.206 nan 8.230 nan 0.000 0.433 207 L N -2.195 119.042 121.223 0.024 0.000 1.958 207 L HA -0.137 4.202 4.340 -0.001 0.000 0.211 207 L C 2.217 179.141 176.870 0.089 0.000 1.139 207 L CA 0.168 55.053 54.840 0.074 0.000 0.815 207 L CB -1.048 41.097 42.059 0.143 0.000 0.910 207 L HN 0.025 nan 8.230 nan 0.000 0.456 208 L N -0.052 121.249 121.223 0.130 0.000 2.256 208 L HA -0.276 4.063 4.340 -0.001 0.000 0.218 208 L C 1.667 178.558 176.870 0.034 0.000 1.089 208 L CA 1.574 56.446 54.840 0.053 0.000 0.777 208 L CB -1.049 41.038 42.059 0.046 0.000 0.890 208 L HN 0.460 nan 8.230 nan 0.000 0.439 209 R N -2.647 117.878 120.500 0.041 0.000 3.922 209 R HA -0.158 4.182 4.340 -0.001 0.000 0.447 209 R C -0.552 175.768 176.300 0.034 0.000 1.035 209 R CA 1.074 57.191 56.100 0.028 0.000 1.289 209 R CB -1.649 28.658 30.300 0.013 0.000 1.906 209 R HN 0.175 nan 8.270 nan 0.000 0.540 210 V N 1.310 121.251 119.914 0.044 0.000 2.823 210 V HA 0.531 4.651 4.120 -0.001 0.000 0.312 210 V C -2.165 173.976 176.094 0.078 0.000 1.072 210 V CA -1.706 60.619 62.300 0.042 0.000 0.937 210 V CB 2.227 34.051 31.823 0.001 0.000 1.013 210 V HN -0.036 nan 8.190 nan 0.000 0.430 211 P HA -0.064 nan 4.420 nan 0.000 0.258 211 P C 0.428 177.732 177.300 0.006 0.000 1.172 211 P CA 0.370 63.527 63.100 0.096 0.000 0.762 211 P CB 0.396 32.136 31.700 0.068 0.000 0.764 212 F N 5.037 124.920 119.950 -0.111 0.000 2.051 212 F HA -0.087 4.440 4.527 -0.000 0.000 0.296 212 F C 1.109 176.762 175.800 -0.244 0.000 1.122 212 F CA 1.599 59.514 58.000 -0.142 0.000 1.201 212 F CB -0.273 38.700 39.000 -0.045 0.000 0.978 212 F HN 0.151 nan 8.300 nan 0.000 0.472 213 L N 1.386 122.417 121.223 -0.320 0.000 2.495 213 L HA 0.335 4.675 4.340 -0.001 0.000 0.248 213 L C -2.582 173.921 176.870 -0.612 0.000 1.229 213 L CA -1.733 52.824 54.840 -0.472 0.000 0.942 213 L CB 1.014 42.839 42.059 -0.390 0.000 1.242 213 L HN -0.144 nan 8.230 nan 0.000 0.484 214 P HA 0.149 nan 4.420 nan 0.000 0.268 214 P C 0.334 177.098 177.300 -0.893 0.000 1.541 214 P CA 0.096 62.100 63.100 -1.827 0.000 1.093 214 P CB 0.905 31.748 31.700 -1.427 0.000 1.551 215 G N 2.347 110.890 108.800 -0.428 0.000 2.356 215 G HA2 0.179 4.139 3.960 -0.001 0.000 0.322 215 G HA3 0.179 4.139 3.960 -0.001 0.000 0.322 215 G C 0.535 175.526 174.900 0.152 0.000 1.125 215 G CA -0.557 44.510 45.100 -0.055 0.000 0.885 215 G HN 0.240 nan 8.290 nan 0.000 0.467 216 D N 0.177 120.626 120.400 0.080 0.000 2.219 216 D HA -0.061 4.579 4.640 -0.001 0.000 0.205 216 D C 1.447 177.813 176.300 0.110 0.000 0.970 216 D CA 1.483 55.550 54.000 0.112 0.000 0.851 216 D CB 0.253 41.090 40.800 0.061 0.000 0.943 216 D HN 0.474 nan 8.370 nan 0.000 0.488 217 S N -0.863 114.890 115.700 0.088 0.000 2.643 217 S HA 0.211 4.680 4.470 -0.001 0.000 0.270 217 S C 0.035 174.667 174.600 0.054 0.000 1.166 217 S CA -0.756 57.485 58.200 0.070 0.000 0.815 217 S CB 2.119 65.349 63.200 0.050 0.000 1.139 217 S HN -0.342 nan 8.310 nan 0.000 0.472 218 D N 0.457 120.878 120.400 0.036 0.000 2.104 218 D HA -0.058 4.581 4.640 -0.001 0.000 0.194 218 D C 1.778 178.065 176.300 -0.023 0.000 0.994 218 D CA 1.597 55.597 54.000 0.000 0.000 0.830 218 D CB -0.356 40.441 40.800 -0.005 0.000 0.959 218 D HN 0.431 nan 8.370 nan 0.000 0.452 219 L N 0.473 121.707 121.223 0.018 0.000 2.093 219 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 219 L C 1.631 178.553 176.870 0.086 0.000 1.085 219 L CA 1.614 56.497 54.840 0.071 0.000 0.755 219 L CB -0.225 41.877 42.059 0.071 0.000 0.904 219 L HN -0.099 nan 8.230 nan 0.000 0.435 220 D N -1.588 118.838 120.400 0.043 0.000 2.219 220 D HA -0.232 4.408 4.640 -0.001 0.000 0.205 220 D C 2.109 178.389 176.300 -0.034 0.000 0.970 220 D CA 0.831 54.843 54.000 0.021 0.000 0.851 220 D CB 0.169 40.975 40.800 0.010 0.000 0.943 220 D HN 0.387 nan 8.370 nan 0.000 0.488 221 Q N -0.528 119.247 119.800 -0.041 0.000 2.096 221 Q HA -0.006 4.334 4.340 -0.001 0.000 0.197 221 Q C 1.805 177.691 176.000 -0.189 0.000 0.964 221 Q CA 0.813 56.567 55.803 -0.081 0.000 0.838 221 Q CB -0.429 28.299 28.738 -0.017 0.000 0.906 221 Q HN 0.249 nan 8.270 nan 0.000 0.444 222 L N 0.170 121.248 121.223 -0.242 0.000 1.994 222 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 222 L C 2.164 178.669 176.870 -0.609 0.000 1.071 222 L CA 2.203 56.713 54.840 -0.551 0.000 0.745 222 L CB -1.349 40.389 42.059 -0.536 0.000 0.892 222 L HN 0.278 nan 8.230 nan 0.000 0.431 223 T N -0.451 114.042 114.554 -0.102 0.000 2.597 223 T HA -0.266 4.084 4.350 -0.001 0.000 0.267 223 T C 2.020 176.634 174.700 -0.145 0.000 1.053 223 T CA 1.650 63.817 62.100 0.112 0.000 1.165 223 T CB -0.157 68.857 68.868 0.243 0.000 0.863 223 T HN 0.286 nan 8.240 nan 0.000 0.427 224 R N 0.076 120.461 120.500 -0.192 0.000 2.103 224 R HA -0.062 4.278 4.340 -0.001 0.000 0.242 224 R C 2.469 178.583 176.300 -0.310 0.000 1.142 224 R CA 1.370 57.309 56.100 -0.269 0.000 0.960 224 R CB -0.664 29.471 30.300 -0.276 0.000 0.858 224 R HN 0.428 nan 8.270 nan 0.000 0.439 225 I N -0.124 120.270 120.570 -0.293 0.000 2.142 225 I HA -0.296 3.874 4.170 -0.001 0.000 0.240 225 I C 2.113 178.198 176.117 -0.054 0.000 1.078 225 I CA 1.631 62.823 61.300 -0.179 0.000 1.343 225 I CB -0.299 37.633 38.000 -0.114 0.000 1.046 225 I HN 0.081 nan 8.210 nan 0.000 0.405 226 F N 1.081 120.975 119.950 -0.092 0.000 2.102 226 F HA -0.244 4.283 4.527 -0.001 0.000 0.298 226 F C 2.660 178.313 175.800 -0.246 0.000 1.105 226 F CA 1.177 59.145 58.000 -0.053 0.000 1.239 226 F CB -0.468 38.524 39.000 -0.013 0.000 0.991 226 F HN 0.203 nan 8.300 nan 0.000 0.474 227 E N -0.326 119.537 120.200 -0.563 0.000 2.204 227 E HA -0.152 4.197 4.350 -0.001 0.000 0.195 227 E C 1.630 178.027 176.600 -0.339 0.000 0.990 227 E CA 1.695 57.534 56.400 -0.934 0.000 0.821 227 E CB -0.713 28.352 29.700 -1.059 0.000 0.750 227 E HN 0.317 nan 8.360 nan 0.000 0.477 228 T N 1.438 115.842 114.554 -0.249 0.000 2.814 228 T HA 0.066 4.416 4.350 -0.001 0.000 0.254 228 T C 1.740 176.411 174.700 -0.049 0.000 1.037 228 T CA 0.747 62.723 62.100 -0.207 0.000 1.143 228 T CB 0.011 68.639 68.868 -0.400 0.000 0.866 228 T HN 0.116 nan 8.240 nan 0.000 0.431 229 L N 0.397 121.671 121.223 0.086 0.000 2.693 229 L HA 0.392 4.731 4.340 -0.001 0.000 0.235 229 L C 1.066 178.203 176.870 0.444 0.000 1.127 229 L CA -0.323 54.664 54.840 0.245 0.000 0.914 229 L CB -0.271 41.962 42.059 0.290 0.000 1.193 229 L HN 0.469 nan 8.230 nan 0.000 0.502 230 G N 0.615 109.629 108.800 0.358 0.000 2.716 230 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.686 230 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.686 230 G C -0.214 174.829 174.900 0.238 0.000 1.337 230 G CA -0.685 44.613 45.100 0.330 0.000 0.829 230 G HN 0.007 nan 8.290 nan 0.000 0.599 231 T N 3.390 117.937 114.554 -0.013 0.000 2.919 231 T HA 0.502 4.851 4.350 -0.001 0.000 0.302 231 T C -2.121 172.302 174.700 -0.462 0.000 1.031 231 T CA -0.196 61.546 62.100 -0.596 0.000 1.127 231 T CB 1.307 69.883 68.868 -0.486 0.000 0.952 231 T HN 0.532 nan 8.240 nan 0.000 0.540 232 P HA 0.229 nan 4.420 nan 0.000 0.287 232 P C 0.210 177.430 177.300 -0.134 0.000 1.307 232 P CA -0.618 62.255 63.100 -0.378 0.000 0.777 232 P CB -0.050 31.418 31.700 -0.386 0.000 0.883 233 T N -0.066 114.472 114.554 -0.027 0.000 2.939 233 T HA -0.070 4.280 4.350 -0.001 0.000 0.312 233 T C 1.253 175.968 174.700 0.024 0.000 1.064 233 T CA -0.145 61.956 62.100 0.002 0.000 1.136 233 T CB 0.489 69.381 68.868 0.041 0.000 1.035 233 T HN 0.289 nan 8.240 nan 0.000 0.538 234 E N 0.952 121.143 120.200 -0.016 0.000 2.339 234 E HA -0.208 4.142 4.350 -0.001 0.000 0.201 234 E C 1.860 178.487 176.600 0.044 0.000 1.015 234 E CA 1.581 57.968 56.400 -0.022 0.000 0.841 234 E CB -0.292 29.373 29.700 -0.058 0.000 0.754 234 E HN 0.959 nan 8.360 nan 0.000 0.508 235 E N 0.255 120.491 120.200 0.059 0.000 2.031 235 E HA -0.241 4.109 4.350 -0.001 0.000 0.193 235 E C 1.797 178.474 176.600 0.128 0.000 0.994 235 E CA 1.888 58.336 56.400 0.079 0.000 0.800 235 E CB -0.203 29.537 29.700 0.066 0.000 0.752 235 E HN 0.416 nan 8.360 nan 0.000 0.447 236 Q N -1.697 118.211 119.800 0.179 0.000 2.389 236 Q HA 0.001 4.341 4.340 -0.001 0.000 0.204 236 Q C -0.150 176.052 176.000 0.337 0.000 0.944 236 Q CA 0.379 56.329 55.803 0.245 0.000 0.908 236 Q CB 0.296 29.231 28.738 0.329 0.000 1.002 236 Q HN 0.331 nan 8.270 nan 0.000 0.493 237 W N 1.999 123.353 121.300 0.089 0.000 2.162 237 W HA 0.369 5.029 4.660 -0.000 0.000 0.292 237 W C -3.211 173.300 176.519 -0.014 0.000 0.998 237 W CA -3.163 54.223 57.345 0.068 0.000 1.570 237 W CB 0.948 30.466 29.460 0.096 0.000 1.644 237 W HN -0.152 nan 8.180 nan 0.000 0.360 238 P HA 0.202 nan 4.420 nan 0.000 0.275 238 P C 0.022 177.337 177.300 0.024 0.000 1.227 238 P CA 0.896 64.032 63.100 0.061 0.000 0.781 238 P CB 1.195 32.936 31.700 0.069 0.000 0.906 239 D N -0.537 119.766 120.400 -0.161 0.000 2.458 239 D HA -0.171 4.468 4.640 -0.001 0.000 0.173 239 D C 1.019 177.009 176.300 -0.516 0.000 0.913 239 D CA 1.001 54.873 54.000 -0.213 0.000 0.996 239 D CB -1.764 39.019 40.800 -0.029 0.000 1.052 239 D HN 0.389 nan 8.370 nan 0.000 0.478 240 M N 0.190 119.245 119.600 -0.910 0.000 2.106 240 M HA -0.239 4.241 4.480 -0.001 0.000 0.259 240 M C 1.788 177.276 176.300 -1.354 0.000 1.068 240 M CA 2.199 56.550 55.300 -1.581 0.000 1.100 240 M CB -0.239 31.391 32.600 -1.617 0.000 1.351 240 M HN 0.442 nan 8.290 nan 0.000 0.404 241 C N 0.505 119.142 119.300 -1.106 0.000 2.413 241 C HA -0.104 4.355 4.460 -0.001 0.000 0.277 241 C C 2.464 177.113 174.990 -0.568 0.000 1.265 241 C CA 1.372 59.760 59.018 -1.051 0.000 1.752 241 C CB -1.439 25.982 27.740 -0.531 0.000 1.998 241 C HN 0.711 nan 8.230 nan 0.000 0.489 242 S N 0.006 115.467 115.700 -0.398 0.000 2.803 242 S HA 0.241 4.711 4.470 -0.001 0.000 0.228 242 S C -0.032 174.468 174.600 -0.166 0.000 0.953 242 S CA -0.004 58.072 58.200 -0.206 0.000 0.983 242 S CB -0.451 62.662 63.200 -0.145 0.000 0.784 242 S HN 0.327 nan 8.310 nan 0.000 0.498 243 L N 2.491 123.568 121.223 -0.242 0.000 2.292 243 L HA 0.441 4.781 4.340 -0.001 0.000 0.284 243 L C -1.656 175.204 176.870 -0.016 0.000 1.065 243 L CA -2.429 52.325 54.840 -0.143 0.000 0.806 243 L CB 0.930 42.811 42.059 -0.296 0.000 1.175 243 L HN -0.046 nan 8.230 nan 0.000 0.431 244 P HA -0.165 nan 4.420 nan 0.000 0.218 244 P C 0.050 177.419 177.300 0.115 0.000 1.154 244 P CA 1.511 64.655 63.100 0.073 0.000 0.872 244 P CB 0.301 32.050 31.700 0.081 0.000 0.790 245 D N -3.522 116.996 120.400 0.197 0.000 2.368 245 D HA 0.026 4.666 4.640 -0.001 0.000 0.218 245 D C 0.341 176.884 176.300 0.406 0.000 1.112 245 D CA -0.345 53.816 54.000 0.268 0.000 0.834 245 D CB -0.626 40.336 40.800 0.269 0.000 0.953 245 D HN 0.166 nan 8.370 nan 0.000 0.505 246 Y N 2.293 122.614 120.300 0.036 0.000 2.788 246 Y HA 0.115 4.665 4.550 -0.001 0.000 0.341 246 Y C 0.074 176.004 175.900 0.050 0.000 1.258 246 Y CA -0.334 57.609 58.100 -0.262 0.000 1.503 246 Y CB 0.405 38.562 38.460 -0.504 0.000 1.325 246 Y HN -0.165 nan 8.280 nan 0.000 0.614 247 V N 1.863 121.359 119.914 -0.697 0.000 3.023 247 V HA 0.398 4.517 4.120 -0.001 0.000 0.294 247 V C -0.332 175.332 176.094 -0.717 0.000 1.324 247 V CA -0.846 61.083 62.300 -0.619 0.000 0.979 247 V CB 1.041 32.742 31.823 -0.203 0.000 1.093 247 V HN 0.876 nan 8.190 nan 0.000 0.434 248 T N 0.472 114.682 114.554 -0.573 0.000 2.813 248 T HA 0.739 5.089 4.350 -0.001 0.000 0.297 248 T C -0.750 173.877 174.700 -0.121 0.000 1.036 248 T CA 0.035 61.988 62.100 -0.245 0.000 1.044 248 T CB 0.739 69.513 68.868 -0.156 0.000 0.993 248 T HN 0.528 nan 8.240 nan 0.000 0.535 249 F N -0.155 119.736 119.950 -0.098 0.000 2.576 249 F HA 0.482 5.008 4.527 -0.000 0.000 0.313 249 F C 0.384 176.065 175.800 -0.199 0.000 1.078 249 F CA -1.422 56.548 58.000 -0.050 0.000 0.921 249 F CB 2.242 41.300 39.000 0.097 0.000 1.232 249 F HN 0.534 nan 8.300 nan 0.000 0.459 250 K N 1.353 121.670 120.400 -0.139 0.000 2.491 250 K HA 0.036 4.355 4.320 -0.001 0.000 0.279 250 K C 0.274 176.544 176.600 -0.550 0.000 1.026 250 K CA 0.213 56.286 56.287 -0.357 0.000 1.070 250 K CB 0.354 32.586 32.500 -0.445 0.000 0.887 250 K HN 0.582 nan 8.250 nan 0.000 0.481 251 S N 5.031 120.526 115.700 -0.342 0.000 2.506 251 S HA 0.062 4.532 4.470 -0.001 0.000 0.291 251 S C -0.570 173.846 174.600 -0.307 0.000 1.230 251 S CA -0.451 57.589 58.200 -0.266 0.000 1.107 251 S CB -0.305 62.809 63.200 -0.144 0.000 0.942 251 S HN 0.386 nan 8.310 nan 0.000 0.502 252 F N 6.956 126.900 119.950 -0.010 0.000 2.394 252 F HA 0.358 4.885 4.527 -0.001 0.000 0.340 252 F C -0.541 175.276 175.800 0.027 0.000 1.105 252 F CA -1.908 56.108 58.000 0.028 0.000 1.124 252 F CB 0.966 40.008 39.000 0.070 0.000 1.145 252 F HN 0.451 nan 8.300 nan 0.000 0.505 253 P HA -0.045 nan 4.420 nan 0.000 0.214 253 P C 0.309 177.704 177.300 0.160 0.000 1.163 253 P CA 1.428 64.617 63.100 0.148 0.000 0.883 253 P CB 0.019 31.789 31.700 0.117 0.000 0.788 254 G N 0.540 109.440 108.800 0.166 0.000 2.999 254 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.686 254 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.686 254 G C -0.364 174.564 174.900 0.047 0.000 1.057 254 G CA -0.553 44.610 45.100 0.105 0.000 0.784 254 G HN 0.248 nan 8.290 nan 0.000 0.575 255 I N 3.665 124.234 120.570 -0.002 0.000 2.668 255 I HA 0.114 4.283 4.170 -0.001 0.000 0.285 255 I C -1.429 174.655 176.117 -0.055 0.000 1.168 255 I CA -1.225 60.058 61.300 -0.028 0.000 1.424 255 I CB 0.514 38.491 38.000 -0.039 0.000 1.377 255 I HN 0.221 nan 8.210 nan 0.000 0.560 256 P HA -0.083 nan 4.420 nan 0.000 0.250 256 P C 0.742 177.995 177.300 -0.078 0.000 1.161 256 P CA 0.020 63.014 63.100 -0.177 0.000 0.863 256 P CB 0.163 31.573 31.700 -0.482 0.000 0.827 257 L N 2.926 124.166 121.223 0.029 0.000 2.272 257 L HA -0.338 4.002 4.340 -0.001 0.000 0.233 257 L C 2.337 179.333 176.870 0.210 0.000 1.125 257 L CA 2.299 57.234 54.840 0.158 0.000 0.851 257 L CB -1.683 40.472 42.059 0.159 0.000 0.933 257 L HN 0.622 nan 8.230 nan 0.000 0.452 258 H N -1.386 117.738 119.070 0.090 0.000 2.352 258 H HA -0.184 4.371 4.556 -0.001 0.000 0.299 258 H C 2.268 177.715 175.328 0.198 0.000 1.097 258 H CA 2.165 58.295 56.048 0.137 0.000 1.311 258 H CB -0.103 29.732 29.762 0.121 0.000 1.377 258 H HN 0.631 nan 8.280 nan 0.000 0.504 259 H N 0.069 118.931 119.070 -0.346 0.000 2.321 259 H HA -0.130 4.426 4.556 -0.001 0.000 0.300 259 H C 2.611 177.771 175.328 -0.280 0.000 1.087 259 H CA 0.832 56.654 56.048 -0.377 0.000 1.319 259 H CB 0.372 30.005 29.762 -0.215 0.000 1.379 259 H HN 0.296 nan 8.280 nan 0.000 0.501 260 I N 0.774 121.266 120.570 -0.130 0.000 2.091 260 I HA -0.257 3.913 4.170 -0.001 0.000 0.239 260 I C 0.634 176.411 176.117 -0.567 0.000 1.061 260 I CA 1.541 62.594 61.300 -0.411 0.000 1.317 260 I CB -0.886 36.753 38.000 -0.602 0.000 1.031 260 I HN 0.066 nan 8.210 nan 0.000 0.401 261 F N 1.481 121.402 119.950 -0.048 0.000 2.318 261 F HA 0.185 4.711 4.527 -0.000 0.000 0.356 261 F C 1.748 177.545 175.800 -0.006 0.000 1.109 261 F CA -0.445 57.523 58.000 -0.054 0.000 1.234 261 F CB 0.318 39.266 39.000 -0.088 0.000 1.545 261 F HN -0.025 nan 8.300 nan 0.000 0.534 262 S N 1.126 116.862 115.700 0.060 0.000 2.419 262 S HA -0.222 4.248 4.470 -0.001 0.000 0.233 262 S C 2.129 176.823 174.600 0.156 0.000 1.016 262 S CA 1.040 59.268 58.200 0.047 0.000 0.974 262 S CB -0.191 62.984 63.200 -0.041 0.000 0.786 262 S HN 0.539 nan 8.310 nan 0.000 0.492 263 A N 1.792 124.688 122.820 0.127 0.000 1.970 263 A HA 0.608 4.928 4.320 -0.001 0.000 0.216 263 A C 1.425 179.070 177.584 0.102 0.000 1.170 263 A CA 0.682 52.779 52.037 0.100 0.000 0.645 263 A CB -1.051 17.993 19.000 0.073 0.000 0.816 263 A HN 0.905 nan 8.150 nan 0.000 0.447 264 A N 0.563 123.459 122.820 0.126 0.000 2.454 264 A HA 0.509 4.828 4.320 -0.001 0.000 0.260 264 A C 0.843 178.461 177.584 0.058 0.000 1.106 264 A CA 0.149 52.223 52.037 0.061 0.000 0.780 264 A CB -0.385 18.611 19.000 -0.006 0.000 1.044 264 A HN 0.765 nan 8.150 nan 0.000 0.498 265 G N 2.158 110.981 108.800 0.037 0.000 2.483 265 G HA2 0.337 4.297 3.960 -0.001 0.000 0.248 265 G HA3 0.337 4.297 3.960 -0.001 0.000 0.248 265 G C 0.216 175.124 174.900 0.014 0.000 1.248 265 G CA 0.133 45.249 45.100 0.027 0.000 0.838 265 G HN 0.780 nan 8.290 nan 0.000 0.566 266 D N 0.440 120.841 120.400 0.001 0.000 2.160 266 D HA -0.234 4.405 4.640 -0.001 0.000 0.189 266 D C 2.288 178.587 176.300 -0.002 0.000 1.003 266 D CA 2.040 56.036 54.000 -0.007 0.000 0.846 266 D CB 0.099 40.891 40.800 -0.013 0.000 0.949 266 D HN 0.640 nan 8.370 nan 0.000 0.446 267 D N 0.610 121.023 120.400 0.021 0.000 2.220 267 D HA -0.220 4.420 4.640 -0.001 0.000 0.198 267 D C 1.982 178.324 176.300 0.071 0.000 1.001 267 D CA 0.981 55.015 54.000 0.057 0.000 0.875 267 D CB -0.434 40.407 40.800 0.069 0.000 0.921 267 D HN 0.340 nan 8.370 nan 0.000 0.454 268 L N -0.722 120.511 121.223 0.017 0.000 2.354 268 L HA 0.226 4.565 4.340 -0.001 0.000 0.212 268 L C 2.256 178.948 176.870 -0.297 0.000 1.091 268 L CA 0.520 55.187 54.840 -0.288 0.000 0.828 268 L CB -0.269 41.654 42.059 -0.228 0.000 0.973 268 L HN -0.018 nan 8.230 nan 0.000 0.461 269 L N 0.127 121.261 121.223 -0.148 0.000 2.023 269 L HA -0.165 4.175 4.340 -0.001 0.000 0.205 269 L C 2.239 179.042 176.870 -0.111 0.000 1.073 269 L CA 1.560 56.327 54.840 -0.122 0.000 0.745 269 L CB -0.694 41.350 42.059 -0.024 0.000 0.900 269 L HN 0.410 nan 8.230 nan 0.000 0.435 270 D N -0.107 120.247 120.400 -0.077 0.000 2.182 270 D HA -0.260 4.380 4.640 -0.001 0.000 0.201 270 D C 2.055 178.298 176.300 -0.094 0.000 0.986 270 D CA 0.936 54.901 54.000 -0.059 0.000 0.847 270 D CB -0.675 40.108 40.800 -0.029 0.000 0.942 270 D HN 0.166 nan 8.370 nan 0.000 0.467 271 L N 0.319 121.445 121.223 -0.161 0.000 1.997 271 L HA -0.174 4.165 4.340 -0.001 0.000 0.216 271 L C 2.307 179.048 176.870 -0.215 0.000 1.074 271 L CA 1.662 56.369 54.840 -0.221 0.000 0.763 271 L CB -0.621 41.171 42.059 -0.445 0.000 0.890 271 L HN 0.082 nan 8.230 nan 0.000 0.434 272 I N -0.943 119.475 120.570 -0.253 0.000 2.090 272 I HA -0.362 3.807 4.170 -0.001 0.000 0.236 272 I C 2.630 178.748 176.117 0.001 0.000 1.064 272 I CA 1.830 63.028 61.300 -0.171 0.000 1.324 272 I CB -0.553 37.263 38.000 -0.307 0.000 1.044 272 I HN 0.479 nan 8.210 nan 0.000 0.399 273 Q N 0.790 120.585 119.800 -0.009 0.000 2.224 273 Q HA -0.275 4.065 4.340 -0.001 0.000 0.213 273 Q C 2.089 178.090 176.000 0.001 0.000 0.998 273 Q CA 2.312 58.127 55.803 0.021 0.000 0.895 273 Q CB -0.404 28.334 28.738 -0.001 0.000 0.926 273 Q HN 0.657 nan 8.270 nan 0.000 0.417 274 G N 0.538 109.313 108.800 -0.041 0.000 2.404 274 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.215 274 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.215 274 G C 1.264 176.113 174.900 -0.085 0.000 1.174 274 G CA 0.760 45.829 45.100 -0.052 0.000 0.780 274 G HN 0.351 nan 8.290 nan 0.000 0.537 275 L N -0.890 120.237 121.223 -0.159 0.000 2.551 275 L HA 0.274 4.613 4.340 -0.001 0.000 0.228 275 L C 1.642 178.223 176.870 -0.482 0.000 1.153 275 L CA 0.254 54.907 54.840 -0.311 0.000 0.851 275 L CB -0.032 41.749 42.059 -0.463 0.000 0.959 275 L HN 0.143 nan 8.230 nan 0.000 0.451 276 F N -0.970 118.856 119.950 -0.207 0.000 2.682 276 F HA 0.236 4.763 4.527 -0.000 0.000 0.308 276 F C 0.800 176.471 175.800 -0.215 0.000 1.093 276 F CA -0.700 57.120 58.000 -0.301 0.000 1.244 276 F CB 0.416 39.158 39.000 -0.429 0.000 1.052 276 F HN -0.172 nan 8.300 nan 0.000 0.573 277 L N 0.954 122.152 121.223 -0.043 0.000 2.601 277 L HA -0.096 4.244 4.340 -0.001 0.000 0.277 277 L C 0.984 177.762 176.870 -0.153 0.000 1.219 277 L CA 0.100 54.863 54.840 -0.129 0.000 0.915 277 L CB 0.003 42.031 42.059 -0.052 0.000 1.160 277 L HN 0.150 nan 8.230 nan 0.000 0.494 278 F N 0.554 120.530 119.950 0.042 0.000 2.126 278 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 278 F C 1.580 176.671 175.800 -1.182 0.000 1.096 278 F CA 0.837 58.630 58.000 -0.345 0.000 1.255 278 F CB -0.348 38.648 39.000 -0.006 0.000 0.997 278 F HN 0.601 nan 8.300 nan 0.000 0.479 279 N N 1.537 119.804 118.700 -0.721 0.000 2.420 279 N HA 0.086 4.826 4.740 -0.001 0.000 0.262 279 N C -1.955 173.314 175.510 -0.402 0.000 1.144 279 N CA -1.862 50.669 53.050 -0.866 0.000 0.952 279 N CB 0.898 39.203 38.487 -0.303 0.000 1.081 279 N HN -0.239 nan 8.380 nan 0.000 0.480 280 P HA -0.224 nan 4.420 nan 0.000 0.219 280 P C 0.476 177.733 177.300 -0.070 0.000 1.153 280 P CA 1.441 64.461 63.100 -0.134 0.000 0.865 280 P CB 0.021 31.711 31.700 -0.017 0.000 0.788 281 C N -3.862 115.408 119.300 -0.050 0.000 2.912 281 C HA 0.595 5.055 4.460 -0.001 0.000 0.274 281 C C 2.604 177.577 174.990 -0.029 0.000 1.248 281 C CA -0.229 58.770 59.018 -0.031 0.000 1.694 281 C CB -1.253 26.480 27.740 -0.012 0.000 2.024 281 C HN 0.156 nan 8.230 nan 0.000 0.605 282 A N 1.188 123.986 122.820 -0.037 0.000 1.933 282 A HA -0.095 4.225 4.320 -0.001 0.000 0.218 282 A C 1.535 179.100 177.584 -0.031 0.000 1.175 282 A CA 0.839 52.861 52.037 -0.024 0.000 0.628 282 A CB -0.473 18.517 19.000 -0.017 0.000 0.814 282 A HN 0.688 nan 8.150 nan 0.000 0.444 283 R N -0.164 120.308 120.500 -0.048 0.000 2.640 283 R HA 0.214 4.553 4.340 -0.001 0.000 0.270 283 R C 0.004 176.284 176.300 -0.032 0.000 1.024 283 R CA -0.104 55.972 56.100 -0.040 0.000 1.085 283 R CB 0.040 30.320 30.300 -0.032 0.000 0.963 283 R HN 0.498 nan 8.270 nan 0.000 0.426 284 I N 2.816 123.366 120.570 -0.034 0.000 2.775 284 I HA -0.091 4.079 4.170 -0.001 0.000 0.290 284 I C 0.353 176.461 176.117 -0.014 0.000 1.203 284 I CA 0.817 62.103 61.300 -0.023 0.000 1.433 284 I CB 0.895 38.880 38.000 -0.024 0.000 1.354 284 I HN 0.620 nan 8.210 nan 0.000 0.579 285 T N 6.197 120.747 114.554 -0.008 0.000 2.813 285 T HA 0.239 4.589 4.350 -0.001 0.000 0.297 285 T C 1.116 175.834 174.700 0.029 0.000 1.036 285 T CA 0.185 62.288 62.100 0.004 0.000 1.044 285 T CB 1.514 70.373 68.868 -0.015 0.000 0.993 285 T HN 0.793 nan 8.240 nan 0.000 0.535 286 A N 1.754 124.617 122.820 0.072 0.000 1.873 286 A HA -0.055 4.264 4.320 -0.001 0.000 0.215 286 A C 2.476 180.058 177.584 -0.003 0.000 1.186 286 A CA 2.094 54.153 52.037 0.037 0.000 0.616 286 A CB -1.286 17.731 19.000 0.027 0.000 0.823 286 A HN 0.832 nan 8.150 nan 0.000 0.442 287 T N 0.331 114.882 114.554 -0.004 0.000 2.635 287 T HA -0.225 4.125 4.350 -0.001 0.000 0.267 287 T C 2.057 176.755 174.700 -0.004 0.000 1.040 287 T CA 1.904 63.992 62.100 -0.019 0.000 1.156 287 T CB -0.364 68.488 68.868 -0.027 0.000 0.863 287 T HN 0.614 nan 8.240 nan 0.000 0.430 288 Q N 0.330 120.133 119.800 0.005 0.000 2.181 288 Q HA -0.044 4.295 4.340 -0.001 0.000 0.205 288 Q C 2.604 178.633 176.000 0.048 0.000 0.980 288 Q CA 1.372 57.186 55.803 0.018 0.000 0.862 288 Q CB -0.255 28.488 28.738 0.009 0.000 0.905 288 Q HN 0.565 nan 8.270 nan 0.000 0.429 289 A N 0.497 123.351 122.820 0.056 0.000 1.970 289 A HA -0.038 4.282 4.320 -0.001 0.000 0.216 289 A C 1.980 179.695 177.584 0.219 0.000 1.170 289 A CA 0.556 52.666 52.037 0.122 0.000 0.645 289 A CB -0.308 18.753 19.000 0.101 0.000 0.816 289 A HN 0.248 nan 8.150 nan 0.000 0.447 290 L N -0.610 120.647 121.223 0.058 0.000 2.156 290 L HA -0.069 4.270 4.340 -0.001 0.000 0.208 290 L C 1.573 178.483 176.870 0.067 0.000 1.095 290 L CA 0.811 55.610 54.840 -0.069 0.000 0.770 290 L CB -0.212 41.742 42.059 -0.174 0.000 0.914 290 L HN 0.185 nan 8.230 nan 0.000 0.439 291 K N -0.035 120.410 120.400 0.075 0.000 2.569 291 K HA 0.141 4.460 4.320 -0.001 0.000 0.193 291 K C 0.400 177.073 176.600 0.122 0.000 1.026 291 K CA 0.254 56.589 56.287 0.080 0.000 1.093 291 K CB 0.013 32.538 32.500 0.042 0.000 0.849 291 K HN 0.304 nan 8.250 nan 0.000 0.509 292 M N 0.882 120.607 119.600 0.209 0.000 2.249 292 M HA 0.094 4.573 4.480 -0.001 0.000 0.351 292 M C 1.343 177.746 176.300 0.172 0.000 1.180 292 M CA -0.085 55.322 55.300 0.178 0.000 1.127 292 M CB 1.119 33.825 32.600 0.177 0.000 1.546 292 M HN -0.178 nan 8.290 nan 0.000 0.461 293 K N 1.509 121.968 120.400 0.099 0.000 2.207 293 K HA -0.257 4.063 4.320 -0.001 0.000 0.208 293 K C 1.526 178.156 176.600 0.051 0.000 1.046 293 K CA 1.952 58.277 56.287 0.064 0.000 0.929 293 K CB -0.644 31.878 32.500 0.038 0.000 0.720 293 K HN 0.677 nan 8.250 nan 0.000 0.463 294 Y N 0.181 120.421 120.300 -0.100 0.000 2.207 294 Y HA -0.220 4.330 4.550 -0.000 0.000 0.287 294 Y C 1.672 177.386 175.900 -0.310 0.000 1.156 294 Y CA 1.601 59.543 58.100 -0.263 0.000 1.182 294 Y CB -0.325 37.867 38.460 -0.447 0.000 0.979 294 Y HN -0.037 nan 8.280 nan 0.000 0.521 295 F N -0.919 118.984 119.950 -0.078 0.000 2.749 295 F HA 0.050 4.577 4.527 -0.001 0.000 0.300 295 F C 2.358 178.081 175.800 -0.129 0.000 1.103 295 F CA 0.528 58.432 58.000 -0.161 0.000 1.342 295 F CB -0.018 38.975 39.000 -0.011 0.000 1.098 295 F HN 0.129 nan 8.300 nan 0.000 0.586 296 S N -1.582 114.149 115.700 0.052 0.000 2.503 296 S HA 0.098 4.568 4.470 -0.001 0.000 0.217 296 S C 0.724 175.293 174.600 -0.051 0.000 0.999 296 S CA -0.217 57.989 58.200 0.009 0.000 0.914 296 S CB -0.332 62.883 63.200 0.025 0.000 0.782 296 S HN 0.095 nan 8.310 nan 0.000 0.520 297 N N 1.685 120.319 118.700 -0.110 0.000 2.322 297 N HA 0.361 5.101 4.740 -0.001 0.000 0.270 297 N C 1.242 176.675 175.510 -0.129 0.000 1.286 297 N CA -0.674 52.308 53.050 -0.114 0.000 0.948 297 N CB 0.278 38.694 38.487 -0.119 0.000 1.164 297 N HN -0.069 nan 8.380 nan 0.000 0.551 298 R N 0.342 120.783 120.500 -0.097 0.000 2.383 298 R HA -0.126 4.214 4.340 -0.001 0.000 0.213 298 R C -1.323 174.926 176.300 -0.085 0.000 1.056 298 R CA 1.427 57.482 56.100 -0.075 0.000 0.805 298 R CB -2.848 27.419 30.300 -0.054 0.000 0.844 298 R HN 0.657 nan 8.270 nan 0.000 0.417 299 P HA 0.094 nan 4.420 nan 0.000 0.267 299 P C 0.014 177.251 177.300 -0.105 0.000 1.200 299 P CA 0.342 63.392 63.100 -0.084 0.000 0.772 299 P CB 0.340 31.993 31.700 -0.078 0.000 0.855 300 G N 2.208 110.964 108.800 -0.073 0.000 2.476 300 G HA2 0.461 4.421 3.960 -0.001 0.000 0.286 300 G HA3 0.461 4.421 3.960 -0.001 0.000 0.286 300 G C -2.510 172.346 174.900 -0.073 0.000 1.177 300 G CA -1.325 43.733 45.100 -0.071 0.000 0.870 300 G HN 0.372 nan 8.290 nan 0.000 0.528 301 P HA 0.128 nan 4.420 nan 0.000 0.269 301 P C 0.645 177.885 177.300 -0.099 0.000 1.252 301 P CA -0.082 62.985 63.100 -0.056 0.000 0.780 301 P CB 0.179 31.871 31.700 -0.013 0.000 0.829 302 T N 2.692 117.160 114.554 -0.142 0.000 2.871 302 T HA 0.147 4.497 4.350 -0.001 0.000 0.296 302 T C -2.238 172.325 174.700 -0.228 0.000 0.998 302 T CA -1.257 60.712 62.100 -0.218 0.000 1.162 302 T CB -0.740 67.883 68.868 -0.408 0.000 0.947 302 T HN 0.173 nan 8.240 nan 0.000 0.536 303 P HA 0.191 nan 4.420 nan 0.000 0.269 303 P C 1.502 178.714 177.300 -0.146 0.000 1.215 303 P CA 0.123 63.143 63.100 -0.134 0.000 0.780 303 P CB 0.064 31.705 31.700 -0.098 0.000 0.898 304 G N 2.154 110.886 108.800 -0.113 0.000 3.331 304 G HA2 -0.399 3.561 3.960 -0.001 0.000 0.259 304 G HA3 -0.399 3.561 3.960 -0.001 0.000 0.259 304 G C 1.283 176.127 174.900 -0.093 0.000 1.004 304 G CA 1.749 46.791 45.100 -0.096 0.000 0.753 304 G HN 0.735 nan 8.290 nan 0.000 1.125 305 C N -0.447 118.812 119.300 -0.067 0.000 2.551 305 C HA 0.451 4.910 4.460 -0.001 0.000 0.284 305 C C 1.941 176.897 174.990 -0.057 0.000 1.329 305 C CA 0.236 59.226 59.018 -0.047 0.000 1.683 305 C CB -0.878 26.845 27.740 -0.029 0.000 1.730 305 C HN 0.537 nan 8.230 nan 0.000 0.591 306 Q N 0.156 119.895 119.800 -0.101 0.000 2.319 306 Q HA 0.245 4.585 4.340 -0.001 0.000 0.202 306 Q C -0.118 175.774 176.000 -0.181 0.000 0.896 306 Q CA -0.022 55.709 55.803 -0.120 0.000 0.942 306 Q CB 0.333 28.986 28.738 -0.140 0.000 1.083 306 Q HN 0.530 nan 8.270 nan 0.000 0.510 307 L N 2.414 123.534 121.223 -0.171 0.000 2.453 307 L HA 0.227 4.566 4.340 -0.001 0.000 0.261 307 L C -1.820 175.090 176.870 0.068 0.000 1.179 307 L CA -1.774 52.996 54.840 -0.116 0.000 0.813 307 L CB -0.405 41.586 42.059 -0.114 0.000 1.110 307 L HN -0.023 nan 8.230 nan 0.000 0.466 308 P HA 0.247 nan 4.420 nan 0.000 0.275 308 P C -1.024 176.345 177.300 0.115 0.000 1.228 308 P CA -0.394 62.800 63.100 0.157 0.000 0.786 308 P CB 0.761 32.574 31.700 0.188 0.000 0.927 309 R N 2.134 122.678 120.500 0.073 0.000 2.670 309 R HA 0.586 4.925 4.340 -0.001 0.000 0.289 309 R C -2.203 174.119 176.300 0.035 0.000 0.965 309 R CA -1.746 54.384 56.100 0.050 0.000 0.899 309 R CB 1.092 31.417 30.300 0.041 0.000 1.173 309 R HN 0.396 nan 8.270 nan 0.000 0.456 310 P HA 0.215 nan 4.420 nan 0.000 0.276 310 P C -0.801 176.506 177.300 0.013 0.000 1.261 310 P CA -0.731 62.376 63.100 0.012 0.000 0.800 310 P CB 0.519 32.217 31.700 -0.003 0.000 1.066 311 N N 0.000 118.705 118.700 0.009 0.000 1.763 311 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 311 N CA 0.000 53.056 53.050 0.011 0.000 0.885 311 N CB 0.000 38.491 38.487 0.007 0.000 1.341 311 N HN 0.000 nan 8.380 nan 0.000 0.667