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 2pt1_1_A DATA FIRST_RESID 44 DATA SEQUENCE QQEINLYSSR HYNTDNELYA KFTAETGIKV NLIEGKADEL LERIKSEGAN DATA SEQUENCE SPADVLLTVD LARLWRAEED GIFQPVQSEI LETNVPEYLR SPDGMWFGFT DATA SEQUENCE KRARVIMYNK GKVKPEELST YEELADPKWK GRVIIRSSSN EYNQSLVASL DATA SEQUENCE VVADGEESTL AWAKGFVSNF AREPQGNDTA QIEAVSSGEA DLTLANTYYM DATA SEQUENCE GRLLESEDPA QKAIAENVGV FFPNQEGRGT HVNVSGVGVV KTAPNREGAV DATA SEQUENCE KFIEFLVSEP AQAFLAQNNY EYPVLAGVPL NKSVASFGEF KSDTTSLDKL DATA SEQUENCE GPALAPATKI MNEAGWK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 44 Q C 0.000 175.975 176.000 -0.042 0.000 1.003 44 Q CA 0.000 55.772 55.803 -0.052 0.000 1.022 44 Q CB 0.000 28.717 28.738 -0.036 0.000 1.108 45 Q N 1.042 120.821 119.800 -0.036 0.000 3.016 45 Q HA 0.296 4.634 4.340 -0.004 0.000 0.209 45 Q C -1.154 174.830 176.000 -0.026 0.000 1.139 45 Q CA 0.477 56.264 55.803 -0.027 0.000 0.342 45 Q CB 1.079 29.806 28.738 -0.018 0.000 5.522 45 Q HN 0.220 nan 8.270 nan 0.000 0.305 46 E N -0.265 119.926 120.200 -0.016 0.000 2.423 46 E HA 0.565 4.912 4.350 -0.004 0.000 0.280 46 E C -1.001 175.587 176.600 -0.019 0.000 1.030 46 E CA -0.871 55.520 56.400 -0.015 0.000 0.812 46 E CB 1.405 31.093 29.700 -0.021 0.000 1.313 46 E HN 0.483 nan 8.360 nan 0.000 0.456 47 I N -1.265 119.279 120.570 -0.044 0.000 2.828 47 I HA 0.591 4.759 4.170 -0.004 0.000 0.302 47 I C -1.245 174.801 176.117 -0.118 0.000 1.101 47 I CA -1.132 60.114 61.300 -0.091 0.000 1.031 47 I CB 2.292 40.196 38.000 -0.159 0.000 1.231 47 I HN 0.311 nan 8.210 nan 0.000 0.427 48 N N 4.661 123.308 118.700 -0.088 0.000 2.501 48 N HA 0.389 5.127 4.740 -0.004 0.000 0.245 48 N C -1.274 174.229 175.510 -0.012 0.000 0.974 48 N CA -0.351 52.690 53.050 -0.015 0.000 0.941 48 N CB 2.271 40.804 38.487 0.077 0.000 1.122 48 N HN 0.554 nan 8.380 nan 0.000 0.507 49 L N 3.816 124.998 121.223 -0.069 0.000 2.264 49 L HA 0.379 4.717 4.340 -0.004 0.000 0.289 49 L C -1.298 175.674 176.870 0.170 0.000 1.044 49 L CA -0.479 54.311 54.840 -0.084 0.000 0.807 49 L CB 0.072 41.895 42.059 -0.395 0.000 1.192 49 L HN 0.307 nan 8.230 nan 0.000 0.425 50 Y N 3.794 124.066 120.300 -0.047 0.000 2.404 50 Y HA 0.529 5.092 4.550 0.021 0.000 0.344 50 Y C 0.422 176.353 175.900 0.051 0.000 0.970 50 Y CA -0.341 57.766 58.100 0.011 0.000 1.180 50 Y CB 1.406 39.879 38.460 0.022 0.000 1.138 50 Y HN 0.663 nan 8.280 nan 0.000 0.510 51 S N 1.193 116.988 115.700 0.159 0.000 2.500 51 S HA 0.429 4.896 4.470 -0.004 0.000 0.301 51 S C 0.485 175.170 174.600 0.142 0.000 1.092 51 S CA -0.352 57.952 58.200 0.174 0.000 1.030 51 S CB 0.825 64.151 63.200 0.209 0.000 1.031 51 S HN 0.622 nan 8.310 nan 0.000 0.483 52 S N 3.499 119.279 115.700 0.132 0.000 2.540 52 S HA 0.261 4.729 4.470 -0.004 0.000 0.218 52 S C 0.550 175.144 174.600 -0.009 0.000 0.977 52 S CA -0.438 57.807 58.200 0.075 0.000 0.918 52 S CB -0.054 63.191 63.200 0.075 0.000 0.806 52 S HN 0.670 nan 8.310 nan 0.000 0.496 53 R N 2.222 122.764 120.500 0.070 0.000 2.215 53 R HA 0.264 4.602 4.340 -0.004 0.000 0.336 53 R C -1.439 174.974 176.300 0.188 0.000 0.996 53 R CA -0.374 55.776 56.100 0.084 0.000 0.847 53 R CB 0.238 30.657 30.300 0.199 0.000 1.127 53 R HN 0.535 nan 8.270 nan 0.000 0.465 54 H N 2.604 121.861 119.070 0.312 0.000 2.638 54 H HA 0.355 4.909 4.556 -0.004 0.000 0.303 54 H C -1.678 173.782 175.328 0.220 0.000 1.034 54 H CA -0.811 55.383 56.048 0.243 0.000 1.225 54 H CB 0.263 30.098 29.762 0.121 0.000 1.394 54 H HN 0.345 nan 8.280 nan 0.000 0.477 55 Y N 1.534 121.945 120.300 0.185 0.000 2.409 55 Y HA 0.254 4.802 4.550 -0.004 0.000 0.343 55 Y C 0.916 176.859 175.900 0.072 0.000 0.973 55 Y CA -1.269 56.899 58.100 0.113 0.000 1.064 55 Y CB 1.661 40.153 38.460 0.054 0.000 1.207 55 Y HN 0.639 nan 8.280 nan 0.000 0.452 56 N N 0.355 119.145 118.700 0.149 0.000 2.519 56 N HA -0.115 4.623 4.740 -0.004 0.000 0.186 56 N C 1.329 176.907 175.510 0.112 0.000 1.062 56 N CA 1.585 54.695 53.050 0.100 0.000 0.910 56 N CB -0.034 38.488 38.487 0.060 0.000 0.958 56 N HN 0.768 nan 8.380 nan 0.000 0.445 57 T N -3.118 111.531 114.554 0.159 0.000 3.060 57 T HA 0.105 4.453 4.350 -0.004 0.000 0.249 57 T C 1.128 175.917 174.700 0.148 0.000 1.079 57 T CA -0.009 62.206 62.100 0.191 0.000 1.013 57 T CB 0.249 69.238 68.868 0.202 0.000 0.975 57 T HN -0.169 nan 8.240 nan 0.000 0.518 58 D N 2.167 122.581 120.400 0.023 0.000 2.178 58 D HA -0.076 4.561 4.640 -0.004 0.000 0.201 58 D C 2.000 177.975 176.300 -0.540 0.000 0.980 58 D CA 0.718 54.518 54.000 -0.333 0.000 0.842 58 D CB -0.264 40.354 40.800 -0.303 0.000 0.948 58 D HN 0.330 nan 8.370 nan 0.000 0.472 59 N N 0.776 119.368 118.700 -0.179 0.000 2.120 59 N HA -0.158 4.580 4.740 -0.004 0.000 0.188 59 N C 1.699 177.177 175.510 -0.054 0.000 1.024 59 N CA 0.647 53.661 53.050 -0.060 0.000 0.852 59 N CB -0.219 38.286 38.487 0.030 0.000 1.003 59 N HN 0.419 nan 8.380 nan 0.000 0.424 60 E N 0.413 120.581 120.200 -0.052 0.000 2.110 60 E HA -0.150 4.198 4.350 -0.004 0.000 0.193 60 E C 1.945 178.388 176.600 -0.261 0.000 0.988 60 E CA 0.490 56.843 56.400 -0.078 0.000 0.804 60 E CB 0.014 29.736 29.700 0.036 0.000 0.745 60 E HN 0.095 nan 8.360 nan 0.000 0.458 61 L N 0.325 121.298 121.223 -0.416 0.000 1.994 61 L HA -0.196 4.141 4.340 -0.004 0.000 0.208 61 L C 1.934 178.844 176.870 0.066 0.000 1.071 61 L CA 1.777 56.347 54.840 -0.450 0.000 0.745 61 L CB -0.775 41.074 42.059 -0.349 0.000 0.892 61 L HN 0.268 nan 8.230 nan 0.000 0.431 62 Y N -0.774 119.568 120.300 0.071 0.000 2.333 62 Y HA -0.183 4.369 4.550 0.003 0.000 0.290 62 Y C 2.468 178.399 175.900 0.052 0.000 1.144 62 Y CA 0.140 58.315 58.100 0.126 0.000 1.228 62 Y CB -0.447 38.091 38.460 0.131 0.000 0.985 62 Y HN 0.393 nan 8.280 nan 0.000 0.542 63 A N 0.716 123.619 122.820 0.138 0.000 1.969 63 A HA -0.173 4.145 4.320 -0.004 0.000 0.218 63 A C 2.104 179.684 177.584 -0.006 0.000 1.169 63 A CA 1.330 53.397 52.037 0.050 0.000 0.635 63 A CB -0.348 18.661 19.000 0.016 0.000 0.810 63 A HN 0.356 nan 8.150 nan 0.000 0.445 64 K N -1.510 118.887 120.400 -0.005 0.000 2.097 64 K HA -0.083 4.235 4.320 -0.004 0.000 0.205 64 K C 1.758 178.269 176.600 -0.148 0.000 1.050 64 K CA 1.394 57.677 56.287 -0.007 0.000 0.938 64 K CB -0.309 32.262 32.500 0.119 0.000 0.718 64 K HN 0.540 nan 8.250 nan 0.000 0.442 65 F N 2.289 121.880 119.950 -0.597 0.000 2.113 65 F HA -0.184 4.339 4.527 -0.007 0.000 0.297 65 F C 2.095 177.663 175.800 -0.387 0.000 1.103 65 F CA 1.542 58.959 58.000 -0.971 0.000 1.248 65 F CB -0.600 37.690 39.000 -1.184 0.000 0.999 65 F HN -0.134 nan 8.300 nan 0.000 0.475 66 T N 0.775 115.115 114.554 -0.358 0.000 2.788 66 T HA -0.129 4.219 4.350 -0.004 0.000 0.268 66 T C 2.219 176.739 174.700 -0.300 0.000 1.044 66 T CA 1.324 63.209 62.100 -0.358 0.000 1.139 66 T CB -0.778 68.020 68.868 -0.116 0.000 0.867 66 T HN 0.384 nan 8.240 nan 0.000 0.454 67 A N 2.165 124.862 122.820 -0.205 0.000 1.902 67 A HA -0.146 4.171 4.320 -0.004 0.000 0.217 67 A C 2.162 179.648 177.584 -0.163 0.000 1.181 67 A CA 1.733 53.685 52.037 -0.142 0.000 0.623 67 A CB -0.457 18.494 19.000 -0.081 0.000 0.818 67 A HN 0.768 nan 8.150 nan 0.000 0.443 68 E N -0.695 119.382 120.200 -0.205 0.000 2.435 68 E HA -0.063 4.285 4.350 -0.004 0.000 0.195 68 E C 1.421 177.885 176.600 -0.227 0.000 1.029 68 E CA 1.317 57.618 56.400 -0.164 0.000 0.865 68 E CB -0.312 29.340 29.700 -0.080 0.000 0.833 68 E HN 0.625 nan 8.360 nan 0.000 0.510 69 T N -4.207 110.112 114.554 -0.392 0.000 2.964 69 T HA 0.375 4.722 4.350 -0.004 0.000 0.249 69 T C 1.608 176.128 174.700 -0.300 0.000 1.000 69 T CA 0.408 62.277 62.100 -0.386 0.000 0.992 69 T CB 0.716 69.193 68.868 -0.653 0.000 1.087 69 T HN 0.344 nan 8.240 nan 0.000 0.489 70 G N 1.712 110.330 108.800 -0.304 0.000 2.159 70 G HA2 -0.180 3.777 3.960 -0.004 0.000 0.256 70 G HA3 -0.180 3.777 3.960 -0.004 0.000 0.256 70 G C -0.033 174.750 174.900 -0.195 0.000 0.977 70 G CA 0.123 45.103 45.100 -0.200 0.000 0.652 70 G HN 0.674 nan 8.290 nan 0.000 0.531 71 I N 1.070 121.463 120.570 -0.296 0.000 2.304 71 I HA 0.302 4.470 4.170 -0.004 0.000 0.291 71 I C 0.716 176.768 176.117 -0.109 0.000 1.018 71 I CA -0.666 60.523 61.300 -0.185 0.000 1.260 71 I CB 1.391 39.301 38.000 -0.150 0.000 1.390 71 I HN 0.056 nan 8.210 nan 0.000 0.475 72 K N 5.341 125.711 120.400 -0.050 0.000 2.326 72 K HA 0.374 4.692 4.320 -0.004 0.000 0.275 72 K C -0.953 175.645 176.600 -0.003 0.000 1.018 72 K CA -0.353 55.921 56.287 -0.022 0.000 0.962 72 K CB 0.961 33.446 32.500 -0.024 0.000 0.953 72 K HN 0.381 nan 8.250 nan 0.000 0.475 73 V N 5.039 124.950 119.914 -0.006 0.000 2.347 73 V HA 0.186 4.304 4.120 -0.004 0.000 0.280 73 V C -0.539 175.511 176.094 -0.073 0.000 1.021 73 V CA -1.013 61.231 62.300 -0.093 0.000 0.847 73 V CB 1.280 32.999 31.823 -0.173 0.000 0.990 73 V HN 0.767 nan 8.190 nan 0.000 0.444 74 N N 4.344 122.992 118.700 -0.087 0.000 2.426 74 N HA 0.378 5.115 4.740 -0.004 0.000 0.257 74 N C -0.765 174.713 175.510 -0.055 0.000 1.002 74 N CA -0.424 52.600 53.050 -0.043 0.000 0.942 74 N CB 2.121 40.595 38.487 -0.022 0.000 1.112 74 N HN 0.517 nan 8.380 nan 0.000 0.499 75 L N 3.815 125.025 121.223 -0.022 0.000 2.264 75 L HA 0.478 4.816 4.340 -0.004 0.000 0.289 75 L C -0.971 175.883 176.870 -0.027 0.000 1.044 75 L CA -0.374 54.464 54.840 -0.005 0.000 0.807 75 L CB 0.470 42.580 42.059 0.084 0.000 1.192 75 L HN 0.334 nan 8.230 nan 0.000 0.425 76 I N 4.962 125.483 120.570 -0.081 0.000 2.382 76 I HA 0.375 4.543 4.170 -0.004 0.000 0.285 76 I C -0.016 176.005 176.117 -0.160 0.000 1.007 76 I CA -0.126 61.048 61.300 -0.210 0.000 1.142 76 I CB 1.326 38.983 38.000 -0.573 0.000 1.289 76 I HN 0.592 nan 8.210 nan 0.000 0.453 77 E N 3.701 123.861 120.200 -0.066 0.000 2.227 77 E HA 0.879 5.227 4.350 -0.004 0.000 0.268 77 E C 0.034 176.633 176.600 -0.002 0.000 0.990 77 E CA -0.933 55.475 56.400 0.014 0.000 0.856 77 E CB 2.169 31.928 29.700 0.099 0.000 1.159 77 E HN 0.740 nan 8.360 nan 0.000 0.401 78 G N 0.798 109.629 108.800 0.051 0.000 2.322 78 G HA2 0.144 4.102 3.960 -0.004 0.000 0.295 78 G HA3 0.144 4.102 3.960 -0.004 0.000 0.295 78 G C -1.408 173.536 174.900 0.073 0.000 1.369 78 G CA -0.997 44.132 45.100 0.047 0.000 0.821 78 G HN 0.280 nan 8.290 nan 0.000 0.536 79 K N 0.229 120.667 120.400 0.062 0.000 2.295 79 K HA 0.497 4.815 4.320 -0.004 0.000 0.270 79 K C 1.551 178.183 176.600 0.054 0.000 1.011 79 K CA 0.199 56.522 56.287 0.060 0.000 0.953 79 K CB 1.593 34.123 32.500 0.049 0.000 0.956 79 K HN 0.630 nan 8.250 nan 0.000 0.477 80 A N 2.890 125.740 122.820 0.051 0.000 1.884 80 A HA -0.253 4.064 4.320 -0.004 0.000 0.219 80 A C 1.542 179.152 177.584 0.043 0.000 1.197 80 A CA 1.988 54.057 52.037 0.054 0.000 0.637 80 A CB -0.439 18.589 19.000 0.046 0.000 0.827 80 A HN 0.852 nan 8.150 nan 0.000 0.450 81 D N -1.077 119.341 120.400 0.030 0.000 2.178 81 D HA -0.144 4.494 4.640 -0.004 0.000 0.201 81 D C 1.900 178.215 176.300 0.025 0.000 0.980 81 D CA 1.343 55.355 54.000 0.021 0.000 0.842 81 D CB -0.233 40.576 40.800 0.015 0.000 0.948 81 D HN 0.748 nan 8.370 nan 0.000 0.472 82 E N 0.574 120.793 120.200 0.032 0.000 2.047 82 E HA -0.120 4.228 4.350 -0.004 0.000 0.191 82 E C 2.419 179.048 176.600 0.048 0.000 0.987 82 E CA 0.405 56.825 56.400 0.032 0.000 0.799 82 E CB 0.030 29.747 29.700 0.028 0.000 0.752 82 E HN 0.214 nan 8.360 nan 0.000 0.449 83 L N 0.610 121.874 121.223 0.068 0.000 2.046 83 L HA -0.193 4.144 4.340 -0.004 0.000 0.208 83 L C 2.730 179.679 176.870 0.130 0.000 1.077 83 L CA 0.498 55.417 54.840 0.131 0.000 0.747 83 L CB -0.460 41.699 42.059 0.167 0.000 0.896 83 L HN 0.255 nan 8.230 nan 0.000 0.432 84 L N 0.231 121.492 121.223 0.063 0.000 2.012 84 L HA -0.250 4.088 4.340 -0.004 0.000 0.210 84 L C 2.511 179.380 176.870 -0.000 0.000 1.073 84 L CA 1.883 56.726 54.840 0.005 0.000 0.748 84 L CB -0.517 41.528 42.059 -0.025 0.000 0.891 84 L HN 0.253 nan 8.230 nan 0.000 0.431 85 E N -0.808 119.400 120.200 0.013 0.000 2.106 85 E HA -0.283 4.065 4.350 -0.004 0.000 0.192 85 E C 2.411 179.026 176.600 0.025 0.000 0.984 85 E CA 0.979 57.384 56.400 0.008 0.000 0.806 85 E CB -0.111 29.595 29.700 0.010 0.000 0.750 85 E HN 0.449 nan 8.360 nan 0.000 0.458 86 R N 0.461 120.995 120.500 0.057 0.000 2.081 86 R HA -0.135 4.203 4.340 -0.004 0.000 0.235 86 R C 2.308 178.664 176.300 0.093 0.000 1.131 86 R CA 1.441 57.593 56.100 0.087 0.000 0.960 86 R CB -0.222 30.156 30.300 0.130 0.000 0.856 86 R HN 0.220 nan 8.270 nan 0.000 0.436 87 I N 0.828 121.447 120.570 0.082 0.000 2.179 87 I HA -0.274 3.894 4.170 -0.004 0.000 0.242 87 I C 2.300 178.399 176.117 -0.030 0.000 1.088 87 I CA 1.468 62.764 61.300 -0.006 0.000 1.357 87 I CB -0.209 37.739 38.000 -0.088 0.000 1.051 87 I HN 0.183 nan 8.210 nan 0.000 0.409 88 K N 0.543 120.924 120.400 -0.032 0.000 2.147 88 K HA -0.158 4.159 4.320 -0.004 0.000 0.205 88 K C 2.287 178.875 176.600 -0.021 0.000 1.049 88 K CA 1.868 58.132 56.287 -0.038 0.000 0.936 88 K CB -0.136 32.338 32.500 -0.043 0.000 0.722 88 K HN 0.425 nan 8.250 nan 0.000 0.446 89 S N 0.654 116.351 115.700 -0.004 0.000 2.425 89 S HA -0.062 4.405 4.470 -0.004 0.000 0.225 89 S C 1.667 176.270 174.600 0.005 0.000 1.024 89 S CA 0.534 58.735 58.200 0.002 0.000 0.951 89 S CB -0.074 63.132 63.200 0.010 0.000 0.796 89 S HN 0.259 nan 8.310 nan 0.000 0.498 90 E N 1.670 121.878 120.200 0.013 0.000 2.268 90 E HA 0.190 4.537 4.350 -0.004 0.000 0.195 90 E C 1.505 178.104 176.600 -0.002 0.000 0.995 90 E CA 0.235 56.644 56.400 0.016 0.000 0.836 90 E CB -0.617 29.104 29.700 0.035 0.000 0.763 90 E HN 0.686 nan 8.360 nan 0.000 0.491 91 G N 0.926 109.718 108.800 -0.014 0.000 2.564 91 G HA2 -0.405 3.553 3.960 -0.004 0.000 0.273 91 G HA3 -0.405 3.553 3.960 -0.004 0.000 0.273 91 G C 0.901 175.786 174.900 -0.025 0.000 1.242 91 G CA 0.311 45.399 45.100 -0.020 0.000 0.951 91 G HN 0.407 nan 8.290 nan 0.000 0.564 92 A N -0.554 122.254 122.820 -0.020 0.000 2.125 92 A HA 0.018 4.336 4.320 -0.004 0.000 0.219 92 A C 1.967 179.540 177.584 -0.018 0.000 1.156 92 A CA 2.116 54.141 52.037 -0.020 0.000 0.671 92 A CB -0.350 18.641 19.000 -0.015 0.000 0.794 92 A HN 0.628 nan 8.150 nan 0.000 0.459 93 N N 0.086 118.779 118.700 -0.013 0.000 2.398 93 N HA 0.007 4.745 4.740 -0.004 0.000 0.188 93 N C 0.410 175.916 175.510 -0.007 0.000 1.122 93 N CA 0.304 53.349 53.050 -0.007 0.000 0.866 93 N CB 0.053 38.540 38.487 -0.000 0.000 0.970 93 N HN 0.324 nan 8.380 nan 0.000 0.462 94 S N 2.558 118.246 115.700 -0.019 0.000 2.537 94 S HA 0.073 4.541 4.470 -0.004 0.000 0.286 94 S C -1.249 173.322 174.600 -0.047 0.000 1.299 94 S CA -0.967 57.216 58.200 -0.029 0.000 1.067 94 S CB 0.927 64.082 63.200 -0.076 0.000 0.864 94 S HN 0.155 nan 8.310 nan 0.000 0.494 95 P HA 0.164 nan 4.420 nan 0.000 0.245 95 P C 0.068 177.319 177.300 -0.082 0.000 1.206 95 P CA 0.041 63.134 63.100 -0.013 0.000 0.781 95 P CB -0.180 31.552 31.700 0.053 0.000 0.994 96 A N 1.119 123.770 122.820 -0.281 0.000 2.545 96 A HA -0.007 4.311 4.320 -0.004 0.000 0.253 96 A C 1.031 178.456 177.584 -0.265 0.000 1.074 96 A CA 0.480 52.181 52.037 -0.559 0.000 0.760 96 A CB -0.150 18.126 19.000 -1.207 0.000 1.005 96 A HN 0.040 nan 8.150 nan 0.000 0.506 97 D N 1.142 121.439 120.400 -0.171 0.000 2.431 97 D HA 0.157 4.794 4.640 -0.004 0.000 0.235 97 D C -0.029 176.237 176.300 -0.058 0.000 0.980 97 D CA 1.135 55.078 54.000 -0.095 0.000 0.912 97 D CB 0.524 41.272 40.800 -0.088 0.000 1.056 97 D HN 0.313 nan 8.370 nan 0.000 0.494 98 V N 1.642 121.514 119.914 -0.070 0.000 2.709 98 V HA 0.322 4.440 4.120 -0.004 0.000 0.308 98 V C -0.959 175.179 176.094 0.073 0.000 1.062 98 V CA -0.907 61.401 62.300 0.013 0.000 0.901 98 V CB 2.891 34.694 31.823 -0.033 0.000 1.003 98 V HN -0.040 nan 8.190 nan 0.000 0.425 99 L N 5.308 126.652 121.223 0.201 0.000 2.305 99 L HA 0.671 5.009 4.340 -0.004 0.000 0.284 99 L C -0.924 176.113 176.870 0.279 0.000 1.013 99 L CA -0.035 54.964 54.840 0.265 0.000 0.819 99 L CB 1.226 43.505 42.059 0.368 0.000 1.227 99 L HN 0.684 nan 8.230 nan 0.000 0.417 100 L N 5.245 126.615 121.223 0.246 0.000 2.325 100 L HA 0.714 5.051 4.340 -0.004 0.000 0.281 100 L C -0.414 176.608 176.870 0.254 0.000 1.004 100 L CA 0.160 55.160 54.840 0.266 0.000 0.823 100 L CB 1.653 43.863 42.059 0.252 0.000 1.236 100 L HN 0.801 nan 8.230 nan 0.000 0.415 101 T N 2.892 117.597 114.554 0.251 0.000 2.696 101 T HA 0.679 5.027 4.350 -0.004 0.000 0.291 101 T C -1.414 173.369 174.700 0.138 0.000 1.095 101 T CA -0.363 61.843 62.100 0.176 0.000 1.026 101 T CB 1.732 70.686 68.868 0.143 0.000 1.390 101 T HN 0.246 nan 8.240 nan 0.000 0.513 102 V N 2.231 122.204 119.914 0.100 0.000 2.680 102 V HA 0.622 4.740 4.120 -0.004 0.000 0.309 102 V C -0.443 175.708 176.094 0.095 0.000 1.052 102 V CA -0.502 61.851 62.300 0.089 0.000 0.908 102 V CB 1.562 33.469 31.823 0.140 0.000 1.001 102 V HN 1.130 nan 8.190 nan 0.000 0.431 103 D N 1.142 121.596 120.400 0.089 0.000 10.707 103 D HA -0.149 4.488 4.640 -0.004 0.000 0.329 103 D C 0.268 176.559 176.300 -0.016 0.000 3.123 103 D CA 0.355 54.417 54.000 0.104 0.000 2.734 103 D CB 0.288 41.211 40.800 0.206 0.000 1.209 103 D HN 0.616 nan 8.370 nan 0.000 0.938 104 L N 4.008 125.210 121.223 -0.034 0.000 2.127 104 L HA -0.041 4.296 4.340 -0.004 0.000 0.211 104 L C 2.577 179.429 176.870 -0.031 0.000 1.089 104 L CA 3.032 57.800 54.840 -0.120 0.000 0.757 104 L CB -0.642 41.398 42.059 -0.030 0.000 0.899 104 L HN 0.564 nan 8.230 nan 0.000 0.434 105 A N -0.430 122.407 122.820 0.028 0.000 1.908 105 A HA -0.246 4.072 4.320 -0.004 0.000 0.218 105 A C 2.341 179.980 177.584 0.091 0.000 1.181 105 A CA 1.950 54.027 52.037 0.068 0.000 0.627 105 A CB -0.489 18.536 19.000 0.042 0.000 0.818 105 A HN 0.452 nan 8.150 nan 0.000 0.445 106 R N -0.430 120.094 120.500 0.039 0.000 2.062 106 R HA 0.110 4.448 4.340 -0.004 0.000 0.229 106 R C 2.066 178.374 176.300 0.012 0.000 1.128 106 R CA 1.207 57.326 56.100 0.031 0.000 0.960 106 R CB -0.820 29.499 30.300 0.032 0.000 0.855 106 R HN 0.559 nan 8.270 nan 0.000 0.432 107 L N -1.590 119.586 121.223 -0.079 0.000 2.046 107 L HA -0.172 4.165 4.340 -0.004 0.000 0.208 107 L C 2.131 178.954 176.870 -0.078 0.000 1.077 107 L CA 1.271 55.992 54.840 -0.198 0.000 0.747 107 L CB -0.482 41.075 42.059 -0.836 0.000 0.896 107 L HN 0.289 nan 8.230 nan 0.000 0.432 108 W N 1.253 122.441 121.300 -0.186 0.000 2.358 108 W HA -0.235 4.427 4.660 0.003 0.000 0.303 108 W C 2.902 179.429 176.519 0.013 0.000 1.208 108 W CA 1.735 59.070 57.345 -0.017 0.000 1.274 108 W CB -0.106 29.356 29.460 0.004 0.000 1.138 108 W HN -0.023 nan 8.180 nan 0.000 0.515 109 R N 1.031 121.576 120.500 0.074 0.000 2.083 109 R HA -0.146 4.192 4.340 -0.004 0.000 0.237 109 R C 2.125 178.310 176.300 -0.191 0.000 1.137 109 R CA 2.498 58.549 56.100 -0.083 0.000 0.951 109 R CB -1.335 28.979 30.300 0.023 0.000 0.851 109 R HN 0.129 nan 8.270 nan 0.000 0.434 110 A N 0.268 122.991 122.820 -0.162 0.000 1.930 110 A HA -0.148 4.170 4.320 -0.004 0.000 0.217 110 A C 2.145 179.513 177.584 -0.361 0.000 1.175 110 A CA 1.579 53.423 52.037 -0.321 0.000 0.627 110 A CB -0.620 18.104 19.000 -0.459 0.000 0.815 110 A HN 0.611 nan 8.150 nan 0.000 0.443 111 E N -0.346 119.775 120.200 -0.132 0.000 2.077 111 E HA -0.202 4.145 4.350 -0.004 0.000 0.193 111 E C 1.710 178.209 176.600 -0.169 0.000 0.989 111 E CA 1.182 57.600 56.400 0.030 0.000 0.800 111 E CB -0.042 29.801 29.700 0.238 0.000 0.746 111 E HN 0.529 nan 8.360 nan 0.000 0.452 112 E N 0.748 120.722 120.200 -0.377 0.000 2.150 112 E HA -0.143 4.205 4.350 -0.004 0.000 0.193 112 E C 1.216 177.666 176.600 -0.250 0.000 0.985 112 E CA 0.925 57.082 56.400 -0.405 0.000 0.814 112 E CB -0.146 29.150 29.700 -0.674 0.000 0.752 112 E HN 0.316 nan 8.360 nan 0.000 0.466 113 D N -0.348 119.912 120.400 -0.235 0.000 2.349 113 D HA 0.091 4.729 4.640 -0.004 0.000 0.224 113 D C 0.787 176.993 176.300 -0.157 0.000 1.029 113 D CA 0.724 54.618 54.000 -0.178 0.000 0.879 113 D CB 0.040 40.735 40.800 -0.176 0.000 0.906 113 D HN 0.246 nan 8.370 nan 0.000 0.528 114 G N 0.993 109.702 108.800 -0.151 0.000 2.273 114 G HA2 -0.279 3.678 3.960 -0.004 0.000 0.280 114 G HA3 -0.279 3.678 3.960 -0.004 0.000 0.280 114 G C 0.948 175.768 174.900 -0.133 0.000 1.047 114 G CA 0.039 45.076 45.100 -0.105 0.000 0.869 114 G HN 0.299 nan 8.290 nan 0.000 0.502 115 I N -1.017 119.395 120.570 -0.264 0.000 2.716 115 I HA 0.220 4.387 4.170 -0.004 0.000 0.259 115 I C 1.524 177.495 176.117 -0.244 0.000 1.172 115 I CA 0.686 61.776 61.300 -0.350 0.000 1.478 115 I CB -0.656 36.976 38.000 -0.613 0.000 1.104 115 I HN 0.298 nan 8.210 nan 0.000 0.439 116 F N 1.252 121.210 119.950 0.014 0.000 2.408 116 F HA 0.366 4.881 4.527 -0.021 0.000 0.325 116 F C 0.743 176.560 175.800 0.028 0.000 1.082 116 F CA -0.965 57.059 58.000 0.040 0.000 1.032 116 F CB 0.885 39.939 39.000 0.090 0.000 1.259 116 F HN -0.041 nan 8.300 nan 0.000 0.503 117 Q N 1.689 121.648 119.800 0.265 0.000 2.377 117 Q HA 0.509 4.846 4.340 -0.004 0.000 0.271 117 Q C -3.020 173.053 176.000 0.123 0.000 1.077 117 Q CA -2.464 53.424 55.803 0.143 0.000 0.820 117 Q CB 2.037 30.834 28.738 0.099 0.000 1.347 117 Q HN 0.204 nan 8.270 nan 0.000 0.444 118 P HA 0.022 nan 4.420 nan 0.000 0.268 118 P C -0.817 176.535 177.300 0.086 0.000 1.204 118 P CA -0.115 63.022 63.100 0.063 0.000 0.768 118 P CB 0.923 32.645 31.700 0.037 0.000 0.842 119 V N 4.448 124.443 119.914 0.135 0.000 2.531 119 V HA 0.227 4.344 4.120 -0.004 0.000 0.301 119 V C -0.268 175.907 176.094 0.135 0.000 1.034 119 V CA -0.476 61.906 62.300 0.137 0.000 0.865 119 V CB 1.813 33.738 31.823 0.169 0.000 0.995 119 V HN 0.440 nan 8.190 nan 0.000 0.424 120 Q N 2.642 122.474 119.800 0.054 0.000 2.333 120 Q HA 0.765 5.103 4.340 -0.004 0.000 0.265 120 Q C -0.455 175.538 176.000 -0.013 0.000 0.989 120 Q CA -0.049 55.773 55.803 0.033 0.000 0.842 120 Q CB 1.992 30.742 28.738 0.021 0.000 1.262 120 Q HN 0.748 nan 8.270 nan 0.000 0.451 121 S N 1.638 117.317 115.700 -0.036 0.000 2.566 121 S HA 0.232 4.700 4.470 -0.004 0.000 0.273 121 S C 0.026 174.591 174.600 -0.059 0.000 1.157 121 S CA -0.561 57.597 58.200 -0.071 0.000 0.938 121 S CB 0.875 63.987 63.200 -0.146 0.000 1.087 121 S HN 0.672 nan 8.310 nan 0.000 0.474 122 E N 3.327 123.501 120.200 -0.043 0.000 2.110 122 E HA -0.091 4.256 4.350 -0.004 0.000 0.193 122 E C 1.412 177.984 176.600 -0.045 0.000 0.988 122 E CA 1.382 57.761 56.400 -0.034 0.000 0.804 122 E CB -0.099 29.586 29.700 -0.025 0.000 0.745 122 E HN 0.737 nan 8.360 nan 0.000 0.458 123 I N 1.061 121.594 120.570 -0.062 0.000 2.252 123 I HA -0.273 3.894 4.170 -0.004 0.000 0.245 123 I C 2.357 178.416 176.117 -0.096 0.000 1.102 123 I CA 1.005 62.263 61.300 -0.071 0.000 1.385 123 I CB -0.203 37.753 38.000 -0.073 0.000 1.064 123 I HN 0.110 nan 8.210 nan 0.000 0.414 124 L N 0.228 121.361 121.223 -0.150 0.000 2.056 124 L HA -0.197 4.141 4.340 -0.004 0.000 0.207 124 L C 2.406 179.238 176.870 -0.063 0.000 1.078 124 L CA 1.514 56.232 54.840 -0.202 0.000 0.749 124 L CB -0.600 41.164 42.059 -0.492 0.000 0.901 124 L HN 0.248 nan 8.230 nan 0.000 0.433 125 E N -0.716 119.467 120.200 -0.029 0.000 2.204 125 E HA -0.140 4.207 4.350 -0.004 0.000 0.194 125 E C 2.016 178.614 176.600 -0.004 0.000 0.989 125 E CA 1.459 57.866 56.400 0.011 0.000 0.824 125 E CB 0.056 29.762 29.700 0.011 0.000 0.756 125 E HN 0.426 nan 8.360 nan 0.000 0.477 126 T N 0.592 115.134 114.554 -0.020 0.000 2.939 126 T HA -0.014 4.334 4.350 -0.004 0.000 0.254 126 T C 1.468 176.155 174.700 -0.021 0.000 1.041 126 T CA 0.710 62.799 62.100 -0.019 0.000 1.142 126 T CB -0.042 68.812 68.868 -0.023 0.000 0.874 126 T HN 0.041 nan 8.240 nan 0.000 0.452 127 N N 0.858 119.539 118.700 -0.032 0.000 2.300 127 N HA 0.033 4.771 4.740 -0.004 0.000 0.179 127 N C 0.202 175.698 175.510 -0.024 0.000 1.016 127 N CA 0.337 53.367 53.050 -0.033 0.000 0.876 127 N CB -0.023 38.433 38.487 -0.052 0.000 0.979 127 N HN 0.195 nan 8.380 nan 0.000 0.432 128 V N 2.871 122.777 119.914 -0.013 0.000 2.350 128 V HA 0.309 4.426 4.120 -0.004 0.000 0.276 128 V C -2.195 173.882 176.094 -0.028 0.000 1.028 128 V CA -1.955 60.340 62.300 -0.008 0.000 0.860 128 V CB 1.429 33.285 31.823 0.056 0.000 0.990 128 V HN -0.038 nan 8.190 nan 0.000 0.453 129 P HA 0.014 nan 4.420 nan 0.000 0.265 129 P C 0.964 178.221 177.300 -0.072 0.000 1.187 129 P CA 0.177 63.254 63.100 -0.040 0.000 0.766 129 P CB 0.736 32.411 31.700 -0.042 0.000 0.820 130 E N 2.470 122.682 120.200 0.020 0.000 2.130 130 E HA -0.262 4.086 4.350 -0.004 0.000 0.196 130 E C 1.300 177.902 176.600 0.004 0.000 0.998 130 E CA 1.324 57.727 56.400 0.005 0.000 0.806 130 E CB -0.338 29.384 29.700 0.037 0.000 0.738 130 E HN 0.662 nan 8.360 nan 0.000 0.459 131 Y N -1.082 119.201 120.300 -0.028 0.000 2.571 131 Y HA 0.111 4.660 4.550 -0.002 0.000 0.294 131 Y C 1.328 177.240 175.900 0.020 0.000 1.141 131 Y CA 0.314 58.407 58.100 -0.011 0.000 1.308 131 Y CB -0.066 38.393 38.460 -0.001 0.000 1.002 131 Y HN -0.057 nan 8.280 nan 0.000 0.551 132 L N 2.308 123.217 121.223 -0.523 0.000 2.700 132 L HA 0.303 4.641 4.340 -0.004 0.000 0.234 132 L C 0.027 176.816 176.870 -0.135 0.000 1.156 132 L CA -0.154 54.475 54.840 -0.351 0.000 0.946 132 L CB -0.128 41.642 42.059 -0.481 0.000 1.216 132 L HN 0.269 nan 8.230 nan 0.000 0.493 133 R N -1.871 118.430 120.500 -0.332 0.000 2.739 133 R HA 0.426 4.764 4.340 -0.004 0.000 0.271 133 R C -0.497 175.159 176.300 -1.073 0.000 1.010 133 R CA -0.650 54.995 56.100 -0.759 0.000 0.897 133 R CB 1.284 31.319 30.300 -0.442 0.000 1.236 133 R HN -0.118 nan 8.270 nan 0.000 0.466 134 S N 1.705 116.319 115.700 -1.810 0.000 2.546 134 S HA 0.073 4.540 4.470 -0.004 0.000 0.290 134 S C -1.095 173.122 174.600 -0.638 0.000 1.290 134 S CA -1.076 56.364 58.200 -1.267 0.000 1.069 134 S CB 0.576 62.910 63.200 -1.443 0.000 0.846 134 S HN 0.643 nan 8.310 nan 0.000 0.495 135 P HA -0.034 nan 4.420 nan 0.000 0.222 135 P C 0.124 177.325 177.300 -0.165 0.000 1.147 135 P CA 0.992 63.977 63.100 -0.191 0.000 0.790 135 P CB 0.066 31.712 31.700 -0.091 0.000 0.780 136 D N -0.822 119.464 120.400 -0.190 0.000 2.368 136 D HA 0.170 4.808 4.640 -0.004 0.000 0.218 136 D C 1.309 177.514 176.300 -0.158 0.000 1.112 136 D CA 0.345 54.269 54.000 -0.126 0.000 0.834 136 D CB -0.182 40.575 40.800 -0.070 0.000 0.953 136 D HN 0.146 nan 8.370 nan 0.000 0.505 137 G N 1.701 110.320 108.800 -0.302 0.000 2.198 137 G HA2 -0.318 3.640 3.960 -0.004 0.000 0.260 137 G HA3 -0.318 3.640 3.960 -0.004 0.000 0.260 137 G C 1.165 175.850 174.900 -0.359 0.000 1.025 137 G CA 0.388 45.297 45.100 -0.317 0.000 0.769 137 G HN 0.183 nan 8.290 nan 0.000 0.507 138 M N -1.332 117.996 119.600 -0.455 0.000 2.288 138 M HA 0.219 4.696 4.480 -0.004 0.000 0.266 138 M C 1.333 177.363 176.300 -0.449 0.000 1.072 138 M CA 1.224 56.383 55.300 -0.235 0.000 1.132 138 M CB -0.703 31.918 32.600 0.036 0.000 1.386 138 M HN 0.801 nan 8.290 nan 0.000 0.432 139 W N -1.403 119.449 121.300 -0.748 0.000 3.137 139 W HA 0.564 5.217 4.660 -0.012 0.000 0.324 139 W C -2.431 173.533 176.519 -0.925 0.000 1.253 139 W CA -1.376 55.526 57.345 -0.740 0.000 1.183 139 W CB 0.465 29.587 29.460 -0.563 0.000 1.424 139 W HN -0.212 nan 8.180 nan 0.000 0.566 140 F N 1.232 121.328 119.950 0.243 0.000 2.569 140 F HA 0.618 5.137 4.527 -0.013 0.000 0.312 140 F C 0.773 176.790 175.800 0.362 0.000 1.109 140 F CA -0.954 57.149 58.000 0.171 0.000 0.919 140 F CB 1.900 40.910 39.000 0.016 0.000 1.211 140 F HN 0.505 nan 8.300 nan 0.000 0.446 141 G N 0.989 110.060 108.800 0.452 0.000 2.415 141 G HA2 0.393 4.351 3.960 -0.004 0.000 0.269 141 G HA3 0.393 4.351 3.960 -0.004 0.000 0.269 141 G C -0.236 174.820 174.900 0.260 0.000 1.209 141 G CA -0.389 44.891 45.100 0.300 0.000 0.835 141 G HN 0.768 nan 8.290 nan 0.000 0.534 142 F N -0.317 119.666 119.950 0.055 0.000 2.767 142 F HA 0.405 4.931 4.527 -0.002 0.000 0.323 142 F C 0.626 176.408 175.800 -0.031 0.000 1.091 142 F CA -0.044 57.950 58.000 -0.010 0.000 1.192 142 F CB 0.466 39.436 39.000 -0.048 0.000 1.056 142 F HN 0.555 nan 8.300 nan 0.000 0.571 143 T N -0.776 113.497 114.554 -0.468 0.000 2.900 143 T HA 0.449 4.796 4.350 -0.004 0.000 0.303 143 T C -1.486 173.105 174.700 -0.181 0.000 1.142 143 T CA -0.731 61.177 62.100 -0.321 0.000 1.007 143 T CB 2.731 71.314 68.868 -0.474 0.000 1.156 143 T HN 0.295 nan 8.240 nan 0.000 0.490 144 K N 1.760 122.151 120.400 -0.016 0.000 2.345 144 K HA 0.595 4.913 4.320 -0.004 0.000 0.255 144 K C -0.501 176.233 176.600 0.224 0.000 0.934 144 K CA -0.875 55.461 56.287 0.082 0.000 0.801 144 K CB 0.971 33.546 32.500 0.125 0.000 1.137 144 K HN 0.805 nan 8.250 nan 0.000 0.424 145 R N 2.119 122.729 120.500 0.182 0.000 2.599 145 R HA 0.663 5.001 4.340 -0.004 0.000 0.295 145 R C -1.418 175.005 176.300 0.204 0.000 0.963 145 R CA -0.845 55.420 56.100 0.276 0.000 0.883 145 R CB 1.700 32.163 30.300 0.272 0.000 1.171 145 R HN 0.498 nan 8.270 nan 0.000 0.450 146 A N 2.958 125.934 122.820 0.261 0.000 2.317 146 A HA 0.549 4.866 4.320 -0.004 0.000 0.327 146 A C -0.440 177.193 177.584 0.083 0.000 1.178 146 A CA -0.919 51.214 52.037 0.160 0.000 0.817 146 A CB 1.013 20.107 19.000 0.156 0.000 1.189 146 A HN 0.755 nan 8.150 nan 0.000 0.489 147 R N 1.896 122.473 120.500 0.128 0.000 2.215 147 R HA 0.497 4.835 4.340 -0.004 0.000 0.337 147 R C -0.383 176.034 176.300 0.195 0.000 1.010 147 R CA -0.192 55.998 56.100 0.150 0.000 0.871 147 R CB 0.478 30.931 30.300 0.255 0.000 1.134 147 R HN 0.765 nan 8.270 nan 0.000 0.477 148 V N 1.519 121.453 119.914 0.034 0.000 3.204 148 V HA 0.618 4.735 4.120 -0.004 0.000 0.316 148 V C 0.125 176.202 176.094 -0.029 0.000 1.160 148 V CA -1.138 61.128 62.300 -0.058 0.000 1.044 148 V CB 1.657 33.236 31.823 -0.406 0.000 1.136 148 V HN 0.517 nan 8.190 nan 0.000 0.455 149 I N 1.791 122.334 120.570 -0.045 0.000 2.395 149 I HA 0.415 4.582 4.170 -0.004 0.000 0.289 149 I C -0.017 176.096 176.117 -0.006 0.000 1.023 149 I CA 0.053 61.362 61.300 0.015 0.000 1.350 149 I CB 1.209 39.237 38.000 0.047 0.000 1.409 149 I HN 0.508 nan 8.210 nan 0.000 0.507 150 M N 7.524 127.108 119.600 -0.026 0.000 2.253 150 M HA 0.419 4.896 4.480 -0.004 0.000 0.314 150 M C -1.217 175.065 176.300 -0.030 0.000 1.019 150 M CA -0.707 54.528 55.300 -0.108 0.000 0.932 150 M CB 1.805 34.302 32.600 -0.172 0.000 1.606 150 M HN 0.456 nan 8.290 nan 0.000 0.430 151 Y N 0.199 120.434 120.300 -0.109 0.000 2.576 151 Y HA 0.541 5.089 4.550 -0.004 0.000 0.346 151 Y C -0.605 175.264 175.900 -0.053 0.000 1.018 151 Y CA -1.394 56.654 58.100 -0.087 0.000 1.050 151 Y CB 0.894 39.292 38.460 -0.103 0.000 1.280 151 Y HN 0.623 nan 8.280 nan 0.000 0.474 152 N N 2.632 121.378 118.700 0.076 0.000 2.420 152 N HA 0.027 4.765 4.740 -0.004 0.000 0.262 152 N C 0.190 175.773 175.510 0.121 0.000 1.144 152 N CA 0.081 53.145 53.050 0.023 0.000 0.952 152 N CB 0.886 39.401 38.487 0.046 0.000 1.081 152 N HN 0.896 nan 8.380 nan 0.000 0.480 153 K N 2.376 122.780 120.400 0.008 0.000 2.281 153 K HA -0.108 4.210 4.320 -0.004 0.000 0.203 153 K C 1.556 178.227 176.600 0.117 0.000 1.046 153 K CA 1.305 57.654 56.287 0.103 0.000 0.938 153 K CB 0.096 32.602 32.500 0.010 0.000 0.737 153 K HN 0.622 nan 8.250 nan 0.000 0.458 154 G N 0.632 109.477 108.800 0.075 0.000 2.777 154 G HA2 -0.103 3.855 3.960 -0.004 0.000 0.211 154 G HA3 -0.103 3.855 3.960 -0.004 0.000 0.211 154 G C 1.132 176.071 174.900 0.065 0.000 1.149 154 G CA 0.122 45.258 45.100 0.059 0.000 0.785 154 G HN 0.180 nan 8.290 nan 0.000 0.536 155 K N -0.764 119.691 120.400 0.092 0.000 2.440 155 K HA 0.320 4.637 4.320 -0.004 0.000 0.207 155 K C -0.640 176.024 176.600 0.107 0.000 1.112 155 K CA 0.034 56.372 56.287 0.084 0.000 1.036 155 K CB 2.062 34.609 32.500 0.079 0.000 0.935 155 K HN 0.089 nan 8.250 nan 0.000 0.564 156 V N 2.392 122.395 119.914 0.150 0.000 2.709 156 V HA 0.299 4.416 4.120 -0.004 0.000 0.308 156 V C -0.861 175.228 176.094 -0.007 0.000 1.062 156 V CA -1.116 61.242 62.300 0.097 0.000 0.901 156 V CB 2.075 33.967 31.823 0.115 0.000 1.003 156 V HN -0.017 nan 8.190 nan 0.000 0.425 157 K N 4.227 124.570 120.400 -0.096 0.000 2.182 157 K HA 0.437 4.755 4.320 -0.004 0.000 0.262 157 K C -2.096 174.321 176.600 -0.306 0.000 0.957 157 K CA -2.038 54.175 56.287 -0.123 0.000 0.842 157 K CB 2.167 34.635 32.500 -0.054 0.000 1.099 157 K HN 0.211 nan 8.250 nan 0.000 0.438 158 P HA -0.236 nan 4.420 nan 0.000 0.217 158 P C 0.922 178.047 177.300 -0.291 0.000 1.148 158 P CA 1.351 64.219 63.100 -0.386 0.000 0.828 158 P CB 0.218 31.913 31.700 -0.008 0.000 0.783 159 E N 0.333 120.456 120.200 -0.128 0.000 2.333 159 E HA -0.205 4.142 4.350 -0.004 0.000 0.198 159 E C 1.364 177.909 176.600 -0.093 0.000 1.007 159 E CA 0.996 57.357 56.400 -0.066 0.000 0.845 159 E CB -0.780 28.905 29.700 -0.026 0.000 0.766 159 E HN 0.373 nan 8.360 nan 0.000 0.507 160 E N 0.511 120.630 120.200 -0.134 0.000 2.435 160 E HA 0.107 4.454 4.350 -0.004 0.000 0.195 160 E C 0.338 176.929 176.600 -0.016 0.000 1.029 160 E CA 0.048 56.422 56.400 -0.043 0.000 0.865 160 E CB 0.222 29.937 29.700 0.024 0.000 0.833 160 E HN 0.288 nan 8.360 nan 0.000 0.510 161 L N -0.254 120.768 121.223 -0.335 0.000 2.352 161 L HA 0.281 4.618 4.340 -0.004 0.000 0.269 161 L C 0.875 177.534 176.870 -0.350 0.000 1.034 161 L CA -0.300 54.199 54.840 -0.567 0.000 0.806 161 L CB 1.690 42.863 42.059 -1.477 0.000 1.244 161 L HN 0.007 nan 8.230 nan 0.000 0.447 162 S N -1.305 114.345 115.700 -0.084 0.000 5.096 162 S HA 0.159 4.627 4.470 -0.004 0.000 0.162 162 S C 0.257 174.965 174.600 0.180 0.000 1.106 162 S CA 0.366 58.671 58.200 0.175 0.000 1.330 162 S CB 0.598 63.859 63.200 0.102 0.000 1.881 162 S HN 0.683 nan 8.310 nan 0.000 0.584 163 T N -1.210 113.378 114.554 0.057 0.000 2.887 163 T HA 0.684 5.032 4.350 -0.004 0.000 0.292 163 T C 0.150 174.807 174.700 -0.071 0.000 1.087 163 T CA -0.635 61.441 62.100 -0.040 0.000 1.009 163 T CB 0.857 69.732 68.868 0.013 0.000 1.203 163 T HN 0.175 nan 8.240 nan 0.000 0.518 164 Y N 0.408 120.694 120.300 -0.023 0.000 2.181 164 Y HA -0.049 4.499 4.550 -0.004 0.000 0.288 164 Y C 2.652 178.534 175.900 -0.030 0.000 1.146 164 Y CA 1.570 59.618 58.100 -0.087 0.000 1.164 164 Y CB -0.431 37.859 38.460 -0.282 0.000 0.982 164 Y HN 0.696 nan 8.280 nan 0.000 0.515 165 E N 0.090 120.310 120.200 0.032 0.000 2.130 165 E HA -0.221 4.127 4.350 -0.004 0.000 0.196 165 E C 1.986 178.788 176.600 0.336 0.000 0.998 165 E CA 1.283 57.730 56.400 0.078 0.000 0.806 165 E CB -0.172 29.533 29.700 0.009 0.000 0.738 165 E HN 0.328 nan 8.360 nan 0.000 0.459 166 E N 0.412 120.754 120.200 0.237 0.000 2.338 166 E HA -0.128 4.219 4.350 -0.004 0.000 0.197 166 E C 1.558 178.371 176.600 0.356 0.000 1.007 166 E CA 0.393 56.952 56.400 0.266 0.000 0.849 166 E CB 0.016 29.843 29.700 0.211 0.000 0.774 166 E HN 0.351 nan 8.360 nan 0.000 0.506 167 L N -0.053 121.362 121.223 0.319 0.000 2.456 167 L HA -0.081 4.257 4.340 -0.004 0.000 0.224 167 L C 2.236 179.344 176.870 0.398 0.000 1.148 167 L CA 0.681 55.678 54.840 0.262 0.000 0.825 167 L CB -0.317 41.907 42.059 0.275 0.000 0.937 167 L HN 0.056 nan 8.230 nan 0.000 0.450 168 A N -1.456 121.571 122.820 0.344 0.000 2.208 168 A HA -0.070 4.248 4.320 -0.004 0.000 0.209 168 A C 0.912 178.601 177.584 0.174 0.000 1.161 168 A CA -0.031 52.099 52.037 0.155 0.000 0.782 168 A CB -0.268 18.778 19.000 0.076 0.000 0.816 168 A HN 0.287 nan 8.150 nan 0.000 0.477 169 D N 0.756 121.319 120.400 0.272 0.000 2.424 169 D HA 0.047 4.685 4.640 -0.004 0.000 0.244 169 D C -1.381 174.986 176.300 0.111 0.000 1.134 169 D CA -1.274 52.831 54.000 0.176 0.000 0.881 169 D CB 1.222 42.128 40.800 0.177 0.000 1.191 169 D HN 0.085 nan 8.370 nan 0.000 0.445 170 P HA -0.188 nan 4.420 nan 0.000 0.223 170 P C 0.969 178.216 177.300 -0.088 0.000 1.144 170 P CA 1.182 64.268 63.100 -0.024 0.000 0.783 170 P CB -0.018 31.660 31.700 -0.037 0.000 0.771 171 K N -1.108 119.175 120.400 -0.196 0.000 2.362 171 K HA -0.112 4.206 4.320 -0.004 0.000 0.200 171 K C 1.294 177.600 176.600 -0.490 0.000 1.046 171 K CA 1.014 57.064 56.287 -0.395 0.000 0.952 171 K CB -0.908 31.244 32.500 -0.581 0.000 0.753 171 K HN 0.216 nan 8.250 nan 0.000 0.466 172 W N 2.290 123.579 121.300 -0.018 0.000 3.316 172 W HA 0.232 4.890 4.660 -0.003 0.000 0.327 172 W C -0.001 176.496 176.519 -0.037 0.000 1.232 172 W CA -1.015 56.320 57.345 -0.017 0.000 1.805 172 W CB 0.435 29.904 29.460 0.016 0.000 1.090 172 W HN -0.103 nan 8.180 nan 0.000 0.654 173 K N 1.026 121.476 120.400 0.083 0.000 2.491 173 K HA 0.194 4.511 4.320 -0.004 0.000 0.279 173 K C 1.287 177.903 176.600 0.025 0.000 1.026 173 K CA 1.480 57.781 56.287 0.024 0.000 1.070 173 K CB 0.117 32.603 32.500 -0.022 0.000 0.887 173 K HN 0.207 nan 8.250 nan 0.000 0.481 174 G N 4.013 112.823 108.800 0.016 0.000 2.155 174 G HA2 -0.319 3.639 3.960 -0.004 0.000 0.257 174 G HA3 -0.319 3.639 3.960 -0.004 0.000 0.257 174 G C 0.475 175.398 174.900 0.037 0.000 0.983 174 G CA 0.703 45.811 45.100 0.014 0.000 0.676 174 G HN 0.746 nan 8.290 nan 0.000 0.528 175 R N -1.172 119.380 120.500 0.086 0.000 2.509 175 R HA 0.411 4.749 4.340 -0.004 0.000 0.297 175 R C 0.203 176.557 176.300 0.089 0.000 0.951 175 R CA 0.147 56.320 56.100 0.122 0.000 1.103 175 R CB 1.311 31.760 30.300 0.248 0.000 1.283 175 R HN 0.303 nan 8.270 nan 0.000 0.534 176 V N 2.485 122.417 119.914 0.030 0.000 2.715 176 V HA 0.574 4.692 4.120 -0.004 0.000 0.310 176 V C -0.141 175.847 176.094 -0.176 0.000 1.054 176 V CA -1.017 61.248 62.300 -0.058 0.000 0.928 176 V CB 2.186 33.959 31.823 -0.083 0.000 1.007 176 V HN 0.146 nan 8.190 nan 0.000 0.437 177 I N 1.638 122.063 120.570 -0.242 0.000 2.894 177 I HA 0.837 5.005 4.170 -0.004 0.000 0.302 177 I C -1.123 174.774 176.117 -0.367 0.000 1.188 177 I CA -0.850 60.216 61.300 -0.390 0.000 1.014 177 I CB 2.426 40.283 38.000 -0.238 0.000 1.242 177 I HN 0.654 nan 8.210 nan 0.000 0.430 178 I N 2.464 122.744 120.570 -0.484 0.000 2.947 178 I HA 0.399 4.566 4.170 -0.004 0.000 0.301 178 I C -0.779 175.261 176.117 -0.128 0.000 1.453 178 I CA -0.770 60.406 61.300 -0.207 0.000 0.984 178 I CB 2.319 40.281 38.000 -0.064 0.000 1.333 178 I HN 0.949 nan 8.210 nan 0.000 0.475 179 R N 3.240 123.774 120.500 0.056 0.000 2.738 179 R HA 0.377 4.715 4.340 -0.004 0.000 0.275 179 R C 0.072 176.509 176.300 0.229 0.000 1.121 179 R CA -0.335 55.814 56.100 0.082 0.000 1.207 179 R CB 0.518 30.861 30.300 0.072 0.000 1.141 179 R HN 0.555 nan 8.270 nan 0.000 0.571 180 S N -0.424 115.370 115.700 0.158 0.000 2.559 180 S HA -0.078 4.389 4.470 -0.004 0.000 0.282 180 S C 1.233 175.875 174.600 0.070 0.000 1.336 180 S CA 0.017 58.324 58.200 0.178 0.000 1.037 180 S CB 0.463 63.706 63.200 0.071 0.000 0.853 180 S HN 0.708 nan 8.310 nan 0.000 0.523 181 S N 2.239 117.850 115.700 -0.148 0.000 2.515 181 S HA -0.076 4.392 4.470 -0.004 0.000 0.231 181 S C 1.726 176.141 174.600 -0.309 0.000 0.987 181 S CA 0.847 58.671 58.200 -0.626 0.000 0.936 181 S CB -0.617 62.068 63.200 -0.859 0.000 0.766 181 S HN 0.897 nan 8.310 nan 0.000 0.528 182 S N 1.460 117.072 115.700 -0.147 0.000 2.561 182 S HA 0.030 4.498 4.470 -0.004 0.000 0.225 182 S C 0.609 175.146 174.600 -0.105 0.000 0.977 182 S CA -0.318 57.820 58.200 -0.104 0.000 0.926 182 S CB -0.768 62.399 63.200 -0.055 0.000 0.769 182 S HN 0.635 nan 8.310 nan 0.000 0.533 183 N N 1.243 119.876 118.700 -0.112 0.000 2.488 183 N HA 0.058 4.796 4.740 -0.004 0.000 0.274 183 N C 0.294 175.717 175.510 -0.146 0.000 1.111 183 N CA 0.047 53.017 53.050 -0.134 0.000 0.974 183 N CB 1.075 39.508 38.487 -0.089 0.000 1.089 183 N HN 0.043 nan 8.380 nan 0.000 0.465 184 E N 2.995 123.073 120.200 -0.203 0.000 2.114 184 E HA -0.228 4.120 4.350 -0.004 0.000 0.199 184 E C 1.093 177.713 176.600 0.034 0.000 1.008 184 E CA 1.847 58.177 56.400 -0.117 0.000 0.810 184 E CB -0.331 29.287 29.700 -0.136 0.000 0.739 184 E HN 0.697 nan 8.360 nan 0.000 0.456 185 Y N 0.324 120.668 120.300 0.074 0.000 2.128 185 Y HA -0.223 4.324 4.550 -0.005 0.000 0.284 185 Y C 2.125 178.065 175.900 0.067 0.000 1.154 185 Y CA 0.530 58.697 58.100 0.112 0.000 1.149 185 Y CB -0.189 38.364 38.460 0.155 0.000 0.976 185 Y HN 0.088 nan 8.280 nan 0.000 0.505 186 N N 0.201 119.003 118.700 0.171 0.000 2.188 186 N HA -0.142 4.596 4.740 -0.004 0.000 0.184 186 N C 1.693 177.145 175.510 -0.096 0.000 1.018 186 N CA 1.099 54.179 53.050 0.051 0.000 0.858 186 N CB -0.426 38.047 38.487 -0.023 0.000 0.989 186 N HN 0.499 nan 8.380 nan 0.000 0.426 187 Q N 0.271 120.003 119.800 -0.112 0.000 2.061 187 Q HA -0.025 4.312 4.340 -0.004 0.000 0.204 187 Q C 1.994 177.928 176.000 -0.109 0.000 0.984 187 Q CA 1.427 57.148 55.803 -0.135 0.000 0.846 187 Q CB -0.082 28.591 28.738 -0.107 0.000 0.902 187 Q HN 0.273 nan 8.270 nan 0.000 0.421 188 S N 1.000 116.676 115.700 -0.040 0.000 2.382 188 S HA -0.144 4.324 4.470 -0.004 0.000 0.228 188 S C 1.832 176.282 174.600 -0.249 0.000 1.027 188 S CA 0.954 59.138 58.200 -0.027 0.000 0.991 188 S CB -0.269 63.028 63.200 0.162 0.000 0.823 188 S HN 0.263 nan 8.310 nan 0.000 0.469 189 L N 1.966 122.973 121.223 -0.359 0.000 2.017 189 L HA -0.043 4.294 4.340 -0.004 0.000 0.208 189 L C 2.145 178.695 176.870 -0.533 0.000 1.073 189 L CA 1.713 56.101 54.840 -0.754 0.000 0.745 189 L CB -0.773 41.045 42.059 -0.402 0.000 0.894 189 L HN 0.136 nan 8.230 nan 0.000 0.432 190 V N 0.291 120.038 119.914 -0.278 0.000 2.407 190 V HA -0.257 3.861 4.120 -0.004 0.000 0.248 190 V C 2.837 178.812 176.094 -0.199 0.000 1.055 190 V CA 1.477 63.668 62.300 -0.183 0.000 1.049 190 V CB -1.440 30.364 31.823 -0.032 0.000 0.662 190 V HN 0.633 nan 8.190 nan 0.000 0.455 191 A N 0.924 123.627 122.820 -0.195 0.000 1.902 191 A HA -0.227 4.091 4.320 -0.004 0.000 0.217 191 A C 2.568 180.049 177.584 -0.170 0.000 1.181 191 A CA 2.302 54.240 52.037 -0.164 0.000 0.623 191 A CB -0.776 18.130 19.000 -0.156 0.000 0.818 191 A HN 0.696 nan 8.150 nan 0.000 0.443 192 S N 0.006 115.568 115.700 -0.229 0.000 2.399 192 S HA -0.087 4.381 4.470 -0.004 0.000 0.231 192 S C 1.855 176.335 174.600 -0.199 0.000 1.022 192 S CA 1.439 59.531 58.200 -0.180 0.000 0.983 192 S CB -0.690 62.390 63.200 -0.199 0.000 0.803 192 S HN 0.466 nan 8.310 nan 0.000 0.480 193 L N 0.896 121.945 121.223 -0.291 0.000 2.109 193 L HA 0.000 4.338 4.340 -0.004 0.000 0.207 193 L C 2.724 179.491 176.870 -0.172 0.000 1.086 193 L CA 0.744 55.408 54.840 -0.293 0.000 0.760 193 L CB -0.736 41.036 42.059 -0.478 0.000 0.910 193 L HN 0.231 nan 8.230 nan 0.000 0.437 194 V N -0.347 119.486 119.914 -0.135 0.000 2.287 194 V HA -0.269 3.849 4.120 -0.004 0.000 0.248 194 V C 2.464 178.517 176.094 -0.068 0.000 1.053 194 V CA 1.688 63.941 62.300 -0.079 0.000 1.027 194 V CB -0.302 31.479 31.823 -0.069 0.000 0.646 194 V HN 0.197 nan 8.190 nan 0.000 0.447 195 V N 0.033 119.901 119.914 -0.076 0.000 2.343 195 V HA -0.228 3.889 4.120 -0.004 0.000 0.247 195 V C 2.588 178.654 176.094 -0.046 0.000 1.051 195 V CA 2.108 64.375 62.300 -0.054 0.000 1.036 195 V CB -0.969 30.825 31.823 -0.049 0.000 0.654 195 V HN 0.568 nan 8.190 nan 0.000 0.451 196 A N -0.444 122.340 122.820 -0.060 0.000 1.898 196 A HA -0.116 4.201 4.320 -0.004 0.000 0.214 196 A C 1.846 179.403 177.584 -0.045 0.000 1.183 196 A CA 1.642 53.649 52.037 -0.049 0.000 0.622 196 A CB -0.274 18.694 19.000 -0.054 0.000 0.824 196 A HN 0.546 nan 8.150 nan 0.000 0.444 197 D N -1.598 118.766 120.400 -0.060 0.000 2.423 197 D HA 0.373 5.010 4.640 -0.004 0.000 0.208 197 D C 0.989 177.276 176.300 -0.022 0.000 1.068 197 D CA 1.235 55.209 54.000 -0.043 0.000 0.860 197 D CB 0.500 41.261 40.800 -0.065 0.000 0.992 197 D HN 0.642 nan 8.370 nan 0.000 0.504 198 G N 1.148 109.933 108.800 -0.025 0.000 2.663 198 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.686 198 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.686 198 G C 0.426 175.326 174.900 0.000 0.000 1.246 198 G CA -0.410 44.684 45.100 -0.010 0.000 0.795 198 G HN 0.037 nan 8.290 nan 0.000 0.627 199 E N -0.106 120.098 120.200 0.007 0.000 2.051 199 E HA -0.131 4.217 4.350 -0.004 0.000 0.192 199 E C 2.167 178.791 176.600 0.040 0.000 0.991 199 E CA 1.349 57.761 56.400 0.020 0.000 0.799 199 E CB 0.060 29.770 29.700 0.016 0.000 0.748 199 E HN 0.683 nan 8.360 nan 0.000 0.449 200 E N 0.553 120.775 120.200 0.036 0.000 2.038 200 E HA -0.217 4.130 4.350 -0.004 0.000 0.195 200 E C 2.167 178.805 176.600 0.063 0.000 1.000 200 E CA 1.402 57.829 56.400 0.045 0.000 0.803 200 E CB -0.070 29.651 29.700 0.034 0.000 0.750 200 E HN 0.040 nan 8.360 nan 0.000 0.448 201 S N -0.946 114.788 115.700 0.058 0.000 2.382 201 S HA -0.130 4.338 4.470 -0.004 0.000 0.228 201 S C 1.943 176.620 174.600 0.128 0.000 1.027 201 S CA 1.772 60.019 58.200 0.077 0.000 0.991 201 S CB -0.385 62.844 63.200 0.048 0.000 0.823 201 S HN 0.363 nan 8.310 nan 0.000 0.469 202 T N 2.380 116.999 114.554 0.108 0.000 2.867 202 T HA 0.007 4.355 4.350 -0.004 0.000 0.268 202 T C 1.626 176.493 174.700 0.279 0.000 1.057 202 T CA 1.193 63.399 62.100 0.177 0.000 1.136 202 T CB -0.356 68.559 68.868 0.079 0.000 0.874 202 T HN 0.325 nan 8.240 nan 0.000 0.466 203 L N 1.547 122.875 121.223 0.175 0.000 2.093 203 L HA 0.173 4.511 4.340 -0.004 0.000 0.208 203 L C 2.536 179.490 176.870 0.140 0.000 1.085 203 L CA 1.670 56.599 54.840 0.149 0.000 0.755 203 L CB -1.027 41.087 42.059 0.093 0.000 0.904 203 L HN 0.194 nan 8.230 nan 0.000 0.435 204 A N -1.076 121.828 122.820 0.139 0.000 1.898 204 A HA -0.265 4.052 4.320 -0.004 0.000 0.216 204 A C 2.145 179.814 177.584 0.142 0.000 1.181 204 A CA 1.615 53.720 52.037 0.113 0.000 0.620 204 A CB -1.468 17.596 19.000 0.107 0.000 0.819 204 A HN 0.749 nan 8.150 nan 0.000 0.442 205 W N 0.821 122.146 121.300 0.041 0.000 2.355 205 W HA -0.121 4.536 4.660 -0.004 0.000 0.309 205 W C 2.356 178.923 176.519 0.080 0.000 1.206 205 W CA 2.216 59.591 57.345 0.049 0.000 1.284 205 W CB -0.329 29.146 29.460 0.024 0.000 1.145 205 W HN 0.338 nan 8.180 nan 0.000 0.502 206 A N 0.764 123.591 122.820 0.013 0.000 1.908 206 A HA -0.240 4.078 4.320 -0.004 0.000 0.218 206 A C 1.983 179.423 177.584 -0.239 0.000 1.181 206 A CA 2.170 54.087 52.037 -0.200 0.000 0.627 206 A CB -0.782 18.343 19.000 0.209 0.000 0.818 206 A HN 0.422 nan 8.150 nan 0.000 0.445 207 K N -0.977 119.348 120.400 -0.124 0.000 2.057 207 K HA -0.094 4.224 4.320 -0.004 0.000 0.207 207 K C 2.150 178.615 176.600 -0.224 0.000 1.049 207 K CA 1.113 57.314 56.287 -0.143 0.000 0.931 207 K CB -0.415 32.046 32.500 -0.064 0.000 0.714 207 K HN 0.477 nan 8.250 nan 0.000 0.440 208 G N 0.849 109.525 108.800 -0.207 0.000 2.402 208 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.216 208 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.216 208 G C 1.318 176.045 174.900 -0.289 0.000 1.162 208 G CA 0.239 45.223 45.100 -0.193 0.000 0.777 208 G HN 0.186 nan 8.290 nan 0.000 0.539 209 F N 1.514 121.061 119.950 -0.673 0.000 2.095 209 F HA -0.104 4.421 4.527 -0.004 0.000 0.298 209 F C 2.715 177.936 175.800 -0.964 0.000 1.104 209 F CA 1.318 58.841 58.000 -0.795 0.000 1.232 209 F CB -0.477 37.735 39.000 -1.313 0.000 0.987 209 F HN 0.006 nan 8.300 nan 0.000 0.475 210 V N 0.252 119.463 119.914 -1.172 0.000 2.407 210 V HA -0.277 3.840 4.120 -0.004 0.000 0.248 210 V C 2.609 178.003 176.094 -1.166 0.000 1.055 210 V CA 1.931 63.140 62.300 -1.818 0.000 1.049 210 V CB -1.194 30.027 31.823 -1.003 0.000 0.662 210 V HN 0.580 nan 8.190 nan 0.000 0.455 211 S N 0.496 115.822 115.700 -0.622 0.000 2.469 211 S HA -0.151 4.316 4.470 -0.004 0.000 0.238 211 S C 1.546 175.970 174.600 -0.294 0.000 0.998 211 S CA 1.373 59.358 58.200 -0.359 0.000 0.957 211 S CB -0.506 62.558 63.200 -0.226 0.000 0.764 211 S HN 0.613 nan 8.310 nan 0.000 0.514 212 N N 0.745 119.228 118.700 -0.362 0.000 2.412 212 N HA 0.271 5.008 4.740 -0.004 0.000 0.184 212 N C -0.200 175.260 175.510 -0.084 0.000 1.101 212 N CA -0.156 52.788 53.050 -0.177 0.000 0.881 212 N CB -0.332 38.096 38.487 -0.100 0.000 0.969 212 N HN 0.530 nan 8.380 nan 0.000 0.459 213 F N 0.677 120.416 119.950 -0.352 0.000 2.608 213 F HA -0.043 4.481 4.527 -0.004 0.000 0.380 213 F C 1.709 177.391 175.800 -0.197 0.000 1.083 213 F CA -0.793 57.005 58.000 -0.337 0.000 1.266 213 F CB 0.752 39.534 39.000 -0.363 0.000 1.076 213 F HN 0.073 nan 8.300 nan 0.000 0.574 214 A N 4.750 127.575 122.820 0.008 0.000 2.021 214 A HA 0.034 4.352 4.320 -0.004 0.000 0.216 214 A C 0.698 178.265 177.584 -0.029 0.000 1.163 214 A CA 0.614 52.640 52.037 -0.018 0.000 0.676 214 A CB 0.016 18.996 19.000 -0.034 0.000 0.818 214 A HN 0.847 nan 8.150 nan 0.000 0.453 215 R N -0.984 119.481 120.500 -0.058 0.000 2.733 215 R HA 0.495 4.833 4.340 -0.004 0.000 0.272 215 R C -1.562 174.691 176.300 -0.079 0.000 1.029 215 R CA -0.856 55.209 56.100 -0.058 0.000 0.888 215 R CB 0.640 30.895 30.300 -0.074 0.000 1.251 215 R HN 0.086 nan 8.270 nan 0.000 0.464 216 E N 1.556 121.733 120.200 -0.038 0.000 2.392 216 E HA 0.156 4.503 4.350 -0.004 0.000 0.264 216 E C -2.194 174.354 176.600 -0.086 0.000 1.024 216 E CA -1.618 54.772 56.400 -0.016 0.000 0.903 216 E CB 0.441 30.150 29.700 0.015 0.000 0.963 216 E HN 0.332 nan 8.360 nan 0.000 0.432 217 P HA -0.116 nan 4.420 nan 0.000 0.261 217 P C -1.203 176.074 177.300 -0.038 0.000 1.183 217 P CA 0.708 63.748 63.100 -0.100 0.000 0.761 217 P CB 0.261 31.986 31.700 0.043 0.000 0.785 218 Q N 2.270 122.037 119.800 -0.056 0.000 2.403 218 Q HA 0.601 4.938 4.340 -0.004 0.000 0.267 218 Q C -0.418 175.558 176.000 -0.041 0.000 0.991 218 Q CA -1.005 54.778 55.803 -0.035 0.000 0.906 218 Q CB 1.642 30.359 28.738 -0.036 0.000 1.422 218 Q HN 0.628 nan 8.270 nan 0.000 0.400 219 G N 2.051 110.834 108.800 -0.028 0.000 2.756 219 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.678 219 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.678 219 G C -0.823 174.054 174.900 -0.038 0.000 1.349 219 G CA -0.246 44.833 45.100 -0.035 0.000 0.847 219 G HN 1.189 nan 8.290 nan 0.000 0.548 220 N N -0.868 117.799 118.700 -0.055 0.000 2.593 220 N HA 0.437 5.175 4.740 -0.004 0.000 0.304 220 N C 0.476 175.902 175.510 -0.140 0.000 1.296 220 N CA -0.060 52.945 53.050 -0.075 0.000 0.950 220 N CB 0.923 39.365 38.487 -0.075 0.000 1.127 220 N HN 0.349 nan 8.380 nan 0.000 0.587 221 D N 0.007 120.258 120.400 -0.247 0.000 2.123 221 D HA -0.114 4.524 4.640 -0.004 0.000 0.196 221 D C 1.726 177.821 176.300 -0.341 0.000 0.992 221 D CA 1.623 55.424 54.000 -0.331 0.000 0.833 221 D CB -0.657 39.791 40.800 -0.587 0.000 0.954 221 D HN 0.537 nan 8.370 nan 0.000 0.455 222 T N 0.199 114.498 114.554 -0.425 0.000 2.759 222 T HA -0.133 4.215 4.350 -0.004 0.000 0.269 222 T C 1.920 176.543 174.700 -0.128 0.000 1.042 222 T CA 1.362 63.327 62.100 -0.226 0.000 1.140 222 T CB -0.267 68.514 68.868 -0.144 0.000 0.864 222 T HN 0.202 nan 8.240 nan 0.000 0.455 223 A N 1.496 124.244 122.820 -0.119 0.000 1.898 223 A HA -0.128 4.189 4.320 -0.004 0.000 0.216 223 A C 2.391 179.926 177.584 -0.083 0.000 1.181 223 A CA 1.076 53.064 52.037 -0.082 0.000 0.620 223 A CB -0.414 18.544 19.000 -0.070 0.000 0.819 223 A HN 0.337 nan 8.150 nan 0.000 0.442 224 Q N 0.015 119.757 119.800 -0.097 0.000 2.084 224 Q HA -0.115 4.223 4.340 -0.004 0.000 0.202 224 Q C 2.114 178.063 176.000 -0.084 0.000 0.978 224 Q CA 1.479 57.227 55.803 -0.091 0.000 0.844 224 Q CB -0.630 28.056 28.738 -0.087 0.000 0.898 224 Q HN 0.776 nan 8.270 nan 0.000 0.426 225 I N 0.992 121.507 120.570 -0.092 0.000 2.226 225 I HA -0.265 3.902 4.170 -0.004 0.000 0.245 225 I C 2.178 178.254 176.117 -0.069 0.000 1.100 225 I CA 1.227 62.477 61.300 -0.083 0.000 1.374 225 I CB -0.272 37.679 38.000 -0.082 0.000 1.057 225 I HN 0.251 nan 8.210 nan 0.000 0.413 226 E N 0.952 121.116 120.200 -0.061 0.000 2.077 226 E HA -0.199 4.149 4.350 -0.004 0.000 0.193 226 E C 2.366 178.939 176.600 -0.046 0.000 0.989 226 E CA 1.274 57.646 56.400 -0.048 0.000 0.800 226 E CB -0.194 29.481 29.700 -0.041 0.000 0.746 226 E HN 0.522 nan 8.360 nan 0.000 0.452 227 A N 0.940 123.729 122.820 -0.051 0.000 1.930 227 A HA -0.119 4.198 4.320 -0.004 0.000 0.217 227 A C 2.467 180.025 177.584 -0.043 0.000 1.175 227 A CA 0.995 53.004 52.037 -0.047 0.000 0.627 227 A CB -0.467 18.499 19.000 -0.058 0.000 0.815 227 A HN 0.104 nan 8.150 nan 0.000 0.443 228 V N -0.683 119.201 119.914 -0.050 0.000 2.379 228 V HA -0.176 3.942 4.120 -0.004 0.000 0.245 228 V C 2.780 178.850 176.094 -0.039 0.000 1.044 228 V CA 2.177 64.452 62.300 -0.042 0.000 1.036 228 V CB -0.635 31.155 31.823 -0.055 0.000 0.664 228 V HN 0.646 nan 8.190 nan 0.000 0.453 229 S N 0.705 116.376 115.700 -0.049 0.000 2.382 229 S HA -0.197 4.270 4.470 -0.004 0.000 0.228 229 S C 2.248 176.830 174.600 -0.029 0.000 1.027 229 S CA 2.103 60.277 58.200 -0.045 0.000 0.991 229 S CB -0.346 62.826 63.200 -0.046 0.000 0.823 229 S HN 0.811 nan 8.310 nan 0.000 0.469 230 S N -0.454 115.230 115.700 -0.027 0.000 2.453 230 S HA 0.286 4.754 4.470 -0.004 0.000 0.231 230 S C 1.630 176.222 174.600 -0.014 0.000 1.005 230 S CA 1.124 59.312 58.200 -0.020 0.000 0.949 230 S CB -0.368 62.819 63.200 -0.021 0.000 0.774 230 S HN 1.302 nan 8.310 nan 0.000 0.510 231 G N 0.847 109.639 108.800 -0.013 0.000 2.184 231 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.206 231 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.206 231 G C 0.464 175.361 174.900 -0.006 0.000 0.995 231 G CA 0.364 45.462 45.100 -0.004 0.000 0.651 231 G HN 0.512 nan 8.290 nan 0.000 0.511 232 E N 0.104 120.295 120.200 -0.015 0.000 2.204 232 E HA 0.335 4.683 4.350 -0.004 0.000 0.195 232 E C 1.178 177.767 176.600 -0.018 0.000 0.990 232 E CA 1.312 57.700 56.400 -0.020 0.000 0.821 232 E CB -0.036 29.646 29.700 -0.030 0.000 0.750 232 E HN 1.174 nan 8.360 nan 0.000 0.477 233 A N -0.271 122.540 122.820 -0.015 0.000 2.606 233 A HA 0.324 4.642 4.320 -0.004 0.000 0.293 233 A C -0.745 176.849 177.584 0.017 0.000 1.082 233 A CA -0.654 51.379 52.037 -0.006 0.000 0.685 233 A CB 1.357 20.335 19.000 -0.037 0.000 1.284 233 A HN 0.013 nan 8.150 nan 0.000 0.408 234 D N -0.592 119.839 120.400 0.052 0.000 2.271 234 D HA 0.269 4.907 4.640 -0.004 0.000 0.206 234 D C 0.354 176.699 176.300 0.074 0.000 0.967 234 D CA 1.766 55.822 54.000 0.092 0.000 0.867 234 D CB 0.120 41.026 40.800 0.177 0.000 0.960 234 D HN 0.588 nan 8.370 nan 0.000 0.509 235 L N -4.128 117.106 121.223 0.018 0.000 2.671 235 L HA 0.765 5.103 4.340 -0.004 0.000 0.259 235 L C -0.565 176.280 176.870 -0.042 0.000 1.021 235 L CA -0.660 54.167 54.840 -0.021 0.000 0.871 235 L CB 2.026 44.018 42.059 -0.112 0.000 1.472 235 L HN -0.273 nan 8.230 nan 0.000 0.410 236 T N -0.284 114.254 114.554 -0.026 0.000 2.665 236 T HA 0.742 5.089 4.350 -0.004 0.000 0.303 236 T C -2.029 172.700 174.700 0.049 0.000 1.334 236 T CA -0.557 61.542 62.100 -0.001 0.000 1.011 236 T CB 1.151 69.997 68.868 -0.037 0.000 1.573 236 T HN 0.767 nan 8.240 nan 0.000 0.492 237 L N 1.522 122.806 121.223 0.102 0.000 2.381 237 L HA 0.872 5.210 4.340 -0.004 0.000 0.274 237 L C -0.360 176.568 176.870 0.096 0.000 0.988 237 L CA -0.785 54.137 54.840 0.138 0.000 0.824 237 L CB 1.641 43.854 42.059 0.258 0.000 1.263 237 L HN 0.901 nan 8.230 nan 0.000 0.410 238 A N 2.552 125.399 122.820 0.044 0.000 2.602 238 A HA 0.659 4.976 4.320 -0.004 0.000 0.290 238 A C -1.479 176.092 177.584 -0.022 0.000 1.114 238 A CA -0.803 51.246 52.037 0.020 0.000 0.683 238 A CB 1.500 20.480 19.000 -0.034 0.000 1.281 238 A HN 0.583 nan 8.150 nan 0.000 0.416 239 N N 1.145 119.824 118.700 -0.036 0.000 2.514 239 N HA 0.266 5.004 4.740 -0.004 0.000 0.277 239 N C 1.575 176.892 175.510 -0.322 0.000 1.126 239 N CA 0.599 53.492 53.050 -0.263 0.000 0.978 239 N CB 1.359 39.433 38.487 -0.688 0.000 1.106 239 N HN 0.783 nan 8.380 nan 0.000 0.461 240 T N -0.294 114.137 114.554 -0.205 0.000 2.699 240 T HA -0.277 4.070 4.350 -0.004 0.000 0.268 240 T C 1.766 176.449 174.700 -0.028 0.000 1.036 240 T CA 1.638 63.688 62.100 -0.083 0.000 1.147 240 T CB -0.800 68.179 68.868 0.185 0.000 0.862 240 T HN 0.682 nan 8.240 nan 0.000 0.446 241 Y N 0.270 120.559 120.300 -0.017 0.000 2.315 241 Y HA 0.018 4.566 4.550 -0.003 0.000 0.288 241 Y C 2.130 178.005 175.900 -0.041 0.000 1.154 241 Y CA -0.015 58.063 58.100 -0.036 0.000 1.229 241 Y CB -1.372 37.021 38.460 -0.111 0.000 0.980 241 Y HN 0.237 nan 8.280 nan 0.000 0.540 242 Y N -0.535 119.671 120.300 -0.157 0.000 2.293 242 Y HA -0.191 4.356 4.550 -0.004 0.000 0.291 242 Y C 2.568 178.457 175.900 -0.018 0.000 1.137 242 Y CA 0.998 59.076 58.100 -0.036 0.000 1.202 242 Y CB -0.193 38.182 38.460 -0.142 0.000 0.990 242 Y HN 0.171 nan 8.280 nan 0.000 0.537 243 M N -0.650 119.012 119.600 0.103 0.000 2.200 243 M HA -0.071 4.406 4.480 -0.004 0.000 0.265 243 M C 2.396 178.756 176.300 0.100 0.000 1.066 243 M CA 1.291 56.645 55.300 0.090 0.000 1.127 243 M CB -1.425 31.199 32.600 0.040 0.000 1.379 243 M HN 0.386 nan 8.290 nan 0.000 0.420 244 G N 0.068 108.915 108.800 0.080 0.000 2.418 244 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.217 244 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.217 244 G C 1.759 176.283 174.900 -0.628 0.000 1.158 244 G CA 0.426 45.388 45.100 -0.231 0.000 0.771 244 G HN 0.407 nan 8.290 nan 0.000 0.545 245 R N -0.258 120.031 120.500 -0.352 0.000 2.096 245 R HA 0.064 4.401 4.340 -0.004 0.000 0.235 245 R C 2.566 178.777 176.300 -0.148 0.000 1.127 245 R CA 0.881 56.838 56.100 -0.237 0.000 0.968 245 R CB -0.394 29.983 30.300 0.127 0.000 0.861 245 R HN 0.343 nan 8.270 nan 0.000 0.440 246 L N 0.293 121.470 121.223 -0.077 0.000 2.044 246 L HA -0.129 4.209 4.340 -0.004 0.000 0.205 246 L C 2.332 179.158 176.870 -0.073 0.000 1.075 246 L CA 1.053 55.867 54.840 -0.043 0.000 0.747 246 L CB -0.395 41.659 42.059 -0.009 0.000 0.903 246 L HN 0.163 nan 8.230 nan 0.000 0.435 247 L N -0.473 120.692 121.223 -0.096 0.000 2.131 247 L HA -0.151 4.186 4.340 -0.004 0.000 0.210 247 L C 2.087 178.881 176.870 -0.127 0.000 1.092 247 L CA 0.892 55.677 54.840 -0.092 0.000 0.759 247 L CB -0.289 41.722 42.059 -0.079 0.000 0.903 247 L HN 0.277 nan 8.230 nan 0.000 0.435 248 E N -0.466 119.604 120.200 -0.217 0.000 2.465 248 E HA 0.063 4.411 4.350 -0.004 0.000 0.191 248 E C 0.631 177.188 176.600 -0.072 0.000 1.053 248 E CA -0.021 56.277 56.400 -0.170 0.000 0.869 248 E CB 0.398 29.916 29.700 -0.303 0.000 0.977 248 E HN 0.153 nan 8.360 nan 0.000 0.483 249 S N 0.821 116.484 115.700 -0.062 0.000 2.562 249 S HA 0.016 4.484 4.470 -0.004 0.000 0.281 249 S C 1.054 175.652 174.600 -0.002 0.000 1.333 249 S CA -0.200 57.992 58.200 -0.013 0.000 1.052 249 S CB 0.823 64.017 63.200 -0.009 0.000 0.884 249 S HN 0.079 nan 8.310 nan 0.000 0.506 250 E N 1.689 121.897 120.200 0.013 0.000 2.482 250 E HA -0.040 4.308 4.350 -0.004 0.000 0.196 250 E C -0.354 176.251 176.600 0.008 0.000 1.047 250 E CA 0.285 56.692 56.400 0.012 0.000 0.869 250 E CB 0.092 29.803 29.700 0.019 0.000 0.836 250 E HN 0.601 nan 8.360 nan 0.000 0.520 251 D N 0.419 120.822 120.400 0.006 0.000 2.317 251 D HA 0.084 4.722 4.640 -0.004 0.000 0.234 251 D C -1.932 174.368 176.300 -0.000 0.000 1.112 251 D CA -2.625 51.378 54.000 0.004 0.000 0.840 251 D CB 1.554 42.357 40.800 0.006 0.000 1.078 251 D HN -0.280 nan 8.370 nan 0.000 0.486 252 P HA -0.142 nan 4.420 nan 0.000 0.216 252 P C 0.932 178.229 177.300 -0.004 0.000 1.150 252 P CA 1.470 64.568 63.100 -0.003 0.000 0.843 252 P CB 0.215 31.915 31.700 -0.001 0.000 0.787 253 A N -0.401 122.418 122.820 -0.003 0.000 1.933 253 A HA -0.250 4.067 4.320 -0.004 0.000 0.218 253 A C 2.204 179.785 177.584 -0.005 0.000 1.175 253 A CA 1.527 53.562 52.037 -0.004 0.000 0.628 253 A CB -1.152 17.847 19.000 -0.002 0.000 0.814 253 A HN 0.221 nan 8.150 nan 0.000 0.444 254 Q N -0.712 119.086 119.800 -0.004 0.000 2.123 254 Q HA -0.137 4.201 4.340 -0.004 0.000 0.199 254 Q C 2.151 178.145 176.000 -0.010 0.000 0.966 254 Q CA 1.458 57.259 55.803 -0.005 0.000 0.845 254 Q CB -0.184 28.555 28.738 0.001 0.000 0.907 254 Q HN 0.730 nan 8.270 nan 0.000 0.439 255 K N 0.920 121.313 120.400 -0.012 0.000 2.097 255 K HA -0.109 4.209 4.320 -0.004 0.000 0.206 255 K C 2.024 178.615 176.600 -0.014 0.000 1.049 255 K CA 1.035 57.312 56.287 -0.017 0.000 0.933 255 K CB -0.106 32.384 32.500 -0.017 0.000 0.717 255 K HN 0.146 nan 8.250 nan 0.000 0.442 256 A N 1.288 124.100 122.820 -0.012 0.000 2.024 256 A HA -0.125 4.192 4.320 -0.004 0.000 0.220 256 A C 1.984 179.558 177.584 -0.016 0.000 1.164 256 A CA 1.274 53.304 52.037 -0.012 0.000 0.643 256 A CB -0.511 18.484 19.000 -0.009 0.000 0.806 256 A HN 0.357 nan 8.150 nan 0.000 0.451 257 I N -0.448 120.111 120.570 -0.018 0.000 2.202 257 I HA -0.259 3.908 4.170 -0.004 0.000 0.242 257 I C 2.940 179.037 176.117 -0.033 0.000 1.091 257 I CA 1.108 62.394 61.300 -0.024 0.000 1.368 257 I CB -0.351 37.636 38.000 -0.022 0.000 1.058 257 I HN 0.345 nan 8.210 nan 0.000 0.410 258 A N 0.311 123.115 122.820 -0.028 0.000 1.969 258 A HA -0.194 4.123 4.320 -0.004 0.000 0.218 258 A C 2.148 179.711 177.584 -0.035 0.000 1.169 258 A CA 1.358 53.376 52.037 -0.031 0.000 0.635 258 A CB -0.564 18.431 19.000 -0.009 0.000 0.810 258 A HN 0.435 nan 8.150 nan 0.000 0.445 259 E N 0.210 120.396 120.200 -0.024 0.000 2.209 259 E HA -0.166 4.182 4.350 -0.004 0.000 0.196 259 E C 0.880 177.458 176.600 -0.036 0.000 0.993 259 E CA 1.017 57.405 56.400 -0.020 0.000 0.819 259 E CB -0.152 29.541 29.700 -0.011 0.000 0.745 259 E HN 0.585 nan 8.360 nan 0.000 0.477 260 N N 0.207 118.878 118.700 -0.049 0.000 2.336 260 N HA 0.007 4.745 4.740 -0.004 0.000 0.189 260 N C -0.317 175.126 175.510 -0.112 0.000 1.113 260 N CA 0.274 53.289 53.050 -0.058 0.000 0.858 260 N CB 1.001 39.463 38.487 -0.041 0.000 0.970 260 N HN -0.078 nan 8.380 nan 0.000 0.471 261 V N 0.500 120.323 119.914 -0.152 0.000 2.459 261 V HA 0.601 4.719 4.120 -0.004 0.000 0.295 261 V C 0.679 176.538 176.094 -0.392 0.000 1.029 261 V CA -1.011 61.129 62.300 -0.267 0.000 0.874 261 V CB 1.503 33.200 31.823 -0.209 0.000 0.985 261 V HN 0.052 nan 8.190 nan 0.000 0.438 262 G N 2.787 111.111 108.800 -0.793 0.000 2.437 262 G HA2 0.603 4.561 3.960 -0.004 0.000 0.319 262 G HA3 0.603 4.561 3.960 -0.004 0.000 0.319 262 G C -1.039 173.444 174.900 -0.695 0.000 1.158 262 G CA -0.509 44.068 45.100 -0.872 0.000 0.899 262 G HN 0.547 nan 8.290 nan 0.000 0.502 263 V N 1.112 120.808 119.914 -0.363 0.000 2.417 263 V HA 0.516 4.634 4.120 -0.004 0.000 0.291 263 V C -1.105 174.893 176.094 -0.161 0.000 1.024 263 V CA -0.582 61.463 62.300 -0.425 0.000 0.861 263 V CB 1.202 32.495 31.823 -0.884 0.000 0.985 263 V HN 0.607 nan 8.190 nan 0.000 0.436 264 F N 5.471 125.233 119.950 -0.312 0.000 2.518 264 F HA 0.673 5.198 4.527 -0.004 0.000 0.323 264 F C -0.827 174.721 175.800 -0.420 0.000 1.129 264 F CA -1.101 56.772 58.000 -0.211 0.000 0.920 264 F CB 1.404 40.376 39.000 -0.047 0.000 1.160 264 F HN 0.377 nan 8.300 nan 0.000 0.440 265 F N 7.717 127.235 119.950 -0.721 0.000 2.390 265 F HA 0.397 4.921 4.527 -0.004 0.000 0.361 265 F C -1.962 173.407 175.800 -0.718 0.000 1.124 265 F CA -1.996 55.659 58.000 -0.575 0.000 1.149 265 F CB 0.419 39.156 39.000 -0.440 0.000 1.160 265 F HN 0.297 nan 8.300 nan 0.000 0.501 266 P HA 0.153 nan 4.420 nan 0.000 0.276 266 P C -0.634 176.551 177.300 -0.191 0.000 1.261 266 P CA -0.350 62.583 63.100 -0.279 0.000 0.800 266 P CB 0.722 32.068 31.700 -0.590 0.000 1.066 267 N N -1.010 117.625 118.700 -0.107 0.000 2.725 267 N HA -0.163 4.575 4.740 -0.004 0.000 0.249 267 N C 0.951 176.455 175.510 -0.010 0.000 1.103 267 N CA 0.669 53.700 53.050 -0.031 0.000 0.707 267 N CB -1.492 36.997 38.487 0.004 0.000 1.043 267 N HN 0.440 nan 8.380 nan 0.000 0.553 268 Q N 0.198 119.982 119.800 -0.027 0.000 2.167 268 Q HA -0.060 4.278 4.340 -0.004 0.000 0.202 268 Q C 1.169 177.162 176.000 -0.011 0.000 0.970 268 Q CA 1.229 57.019 55.803 -0.023 0.000 0.855 268 Q CB 0.038 28.747 28.738 -0.048 0.000 0.911 268 Q HN 0.665 nan 8.270 nan 0.000 0.438 269 E N -0.434 119.769 120.200 0.005 0.000 2.502 269 E HA 0.070 4.418 4.350 -0.004 0.000 0.194 269 E C 0.955 177.556 176.600 0.002 0.000 1.062 269 E CA 0.326 56.731 56.400 0.007 0.000 0.867 269 E CB 0.424 30.136 29.700 0.021 0.000 0.888 269 E HN 0.266 nan 8.360 nan 0.000 0.510 270 G N 1.295 110.096 108.800 0.002 0.000 3.387 270 G HA2 0.002 3.960 3.960 -0.004 0.000 0.194 270 G HA3 0.002 3.960 3.960 -0.004 0.000 0.194 270 G C 0.829 175.724 174.900 -0.008 0.000 1.417 270 G CA -0.329 44.771 45.100 -0.000 0.000 0.777 270 G HN 0.077 nan 8.290 nan 0.000 0.721 271 R N -0.213 120.287 120.500 0.000 0.000 2.235 271 R HA 0.404 4.741 4.340 -0.004 0.000 0.213 271 R C 1.021 177.320 176.300 -0.001 0.000 1.059 271 R CA 0.858 56.954 56.100 -0.007 0.000 0.997 271 R CB -0.439 29.863 30.300 0.002 0.000 0.884 271 R HN 1.343 nan 8.270 nan 0.000 0.462 272 G N -0.079 108.736 108.800 0.025 0.000 2.603 272 G HA2 -0.181 3.776 3.960 -0.004 0.000 0.686 272 G HA3 -0.181 3.776 3.960 -0.004 0.000 0.686 272 G C -0.832 174.151 174.900 0.138 0.000 1.286 272 G CA -0.459 44.671 45.100 0.050 0.000 0.871 272 G HN 0.123 nan 8.290 nan 0.000 0.568 273 T N 0.674 115.348 114.554 0.201 0.000 2.907 273 T HA 0.432 4.779 4.350 -0.004 0.000 0.298 273 T C 0.524 175.421 174.700 0.329 0.000 1.017 273 T CA 0.479 62.758 62.100 0.297 0.000 1.118 273 T CB 0.870 69.930 68.868 0.320 0.000 0.948 273 T HN 0.895 nan 8.240 nan 0.000 0.531 274 H N 2.852 122.119 119.070 0.328 0.000 2.886 274 H HA 0.413 4.967 4.556 -0.004 0.000 0.329 274 H C -0.192 175.245 175.328 0.182 0.000 1.044 274 H CA -0.338 55.812 56.048 0.171 0.000 1.456 274 H CB 0.115 29.875 29.762 -0.004 0.000 1.464 274 H HN 0.394 nan 8.280 nan 0.000 0.573 275 V N 3.453 123.109 119.914 -0.430 0.000 2.914 275 V HA 0.554 4.671 4.120 -0.004 0.000 0.314 275 V C -0.368 175.487 176.094 -0.398 0.000 1.084 275 V CA -1.089 61.058 62.300 -0.256 0.000 0.963 275 V CB 2.085 33.943 31.823 0.058 0.000 1.025 275 V HN 0.879 nan 8.190 nan 0.000 0.432 276 N N 0.047 118.645 118.700 -0.170 0.000 3.102 276 N HA 0.849 5.587 4.740 -0.004 0.000 0.299 276 N C -1.179 174.321 175.510 -0.016 0.000 1.482 276 N CA 0.234 53.243 53.050 -0.068 0.000 0.785 276 N CB 2.370 40.865 38.487 0.013 0.000 1.680 276 N HN 1.272 nan 8.380 nan 0.000 0.594 277 V N -2.665 117.238 119.914 -0.019 0.000 3.206 277 V HA 0.702 4.820 4.120 -0.004 0.000 0.305 277 V C -0.675 175.343 176.094 -0.127 0.000 1.257 277 V CA -0.756 61.499 62.300 -0.074 0.000 1.057 277 V CB 1.341 33.138 31.823 -0.044 0.000 1.075 277 V HN 0.535 nan 8.190 nan 0.000 0.443 278 S N 0.406 115.925 115.700 -0.301 0.000 2.489 278 S HA 0.889 5.357 4.470 -0.004 0.000 0.291 278 S C 0.172 174.595 174.600 -0.295 0.000 1.151 278 S CA 0.143 58.119 58.200 -0.372 0.000 1.082 278 S CB 1.249 63.983 63.200 -0.777 0.000 1.019 278 S HN 1.510 nan 8.310 nan 0.000 0.492 279 G N 0.686 109.537 108.800 0.085 0.000 2.658 279 G HA2 0.773 4.730 3.960 -0.004 0.000 0.292 279 G HA3 0.773 4.730 3.960 -0.004 0.000 0.292 279 G C -0.989 174.188 174.900 0.463 0.000 1.320 279 G CA -0.812 44.480 45.100 0.321 0.000 0.933 279 G HN 0.921 nan 8.290 nan 0.000 0.476 280 V N -2.417 117.743 119.914 0.410 0.000 3.049 280 V HA 1.035 5.153 4.120 -0.004 0.000 0.309 280 V C 0.003 176.179 176.094 0.136 0.000 1.148 280 V CA -0.305 62.148 62.300 0.255 0.000 0.990 280 V CB 1.503 33.411 31.823 0.141 0.000 1.039 280 V HN 1.667 nan 8.190 nan 0.000 0.430 281 G N 0.721 109.510 108.800 -0.017 0.000 2.704 281 G HA2 0.615 4.573 3.960 -0.004 0.000 0.293 281 G HA3 0.615 4.573 3.960 -0.004 0.000 0.293 281 G C -1.572 173.345 174.900 0.027 0.000 1.421 281 G CA -0.727 44.185 45.100 -0.313 0.000 0.870 281 G HN 1.038 nan 8.290 nan 0.000 0.492 282 V N 1.091 121.059 119.914 0.090 0.000 2.432 282 V HA 0.294 4.412 4.120 -0.004 0.000 0.275 282 V C 0.646 176.900 176.094 0.267 0.000 1.043 282 V CA -0.573 61.819 62.300 0.153 0.000 0.925 282 V CB 1.328 33.213 31.823 0.105 0.000 0.985 282 V HN 0.557 nan 8.190 nan 0.000 0.466 283 V N 5.904 125.933 119.914 0.192 0.000 2.655 283 V HA 0.063 4.181 4.120 -0.004 0.000 0.300 283 V C 1.586 177.726 176.094 0.077 0.000 1.044 283 V CA -0.075 62.302 62.300 0.128 0.000 1.095 283 V CB 0.459 32.266 31.823 -0.027 0.000 0.952 283 V HN 0.877 nan 8.190 nan 0.000 0.485 284 K N 2.312 122.749 120.400 0.063 0.000 2.059 284 K HA -0.192 4.126 4.320 -0.004 0.000 0.212 284 K C 1.722 178.329 176.600 0.011 0.000 1.050 284 K CA 2.077 58.388 56.287 0.039 0.000 0.927 284 K CB -0.249 32.260 32.500 0.015 0.000 0.714 284 K HN 0.958 nan 8.250 nan 0.000 0.447 285 T N -1.253 113.292 114.554 -0.015 0.000 3.219 285 T HA 0.325 4.673 4.350 -0.004 0.000 0.249 285 T C 0.417 175.099 174.700 -0.030 0.000 1.099 285 T CA -0.154 61.931 62.100 -0.024 0.000 0.988 285 T CB 0.041 68.887 68.868 -0.037 0.000 0.999 285 T HN 0.160 nan 8.240 nan 0.000 0.550 286 A N 3.759 126.564 122.820 -0.025 0.000 2.580 286 A HA 0.278 4.595 4.320 -0.004 0.000 0.244 286 A C -0.242 177.329 177.584 -0.022 0.000 1.045 286 A CA -0.884 51.134 52.037 -0.032 0.000 0.761 286 A CB 0.178 19.169 19.000 -0.014 0.000 0.962 286 A HN 0.349 nan 8.150 nan 0.000 0.512 287 P HA -0.040 nan 4.420 nan 0.000 0.231 287 P C 0.166 177.458 177.300 -0.012 0.000 1.168 287 P CA 0.911 64.000 63.100 -0.017 0.000 0.779 287 P CB 0.168 31.858 31.700 -0.018 0.000 0.844 288 N N 0.348 119.040 118.700 -0.013 0.000 2.765 288 N HA 0.105 4.843 4.740 -0.004 0.000 0.277 288 N C 1.016 176.527 175.510 0.001 0.000 1.750 288 N CA -0.404 52.643 53.050 -0.005 0.000 0.827 288 N CB -0.031 38.451 38.487 -0.007 0.000 1.200 288 N HN -0.201 nan 8.380 nan 0.000 0.494 289 R N 0.778 121.281 120.500 0.006 0.000 2.091 289 R HA -0.108 4.230 4.340 -0.004 0.000 0.238 289 R C 0.943 177.255 176.300 0.020 0.000 1.136 289 R CA 1.726 57.835 56.100 0.014 0.000 0.959 289 R CB 0.216 30.526 30.300 0.015 0.000 0.856 289 R HN 0.481 nan 8.270 nan 0.000 0.437 290 E N -0.995 119.217 120.200 0.020 0.000 2.058 290 E HA -0.161 4.186 4.350 -0.004 0.000 0.194 290 E C 1.925 178.555 176.600 0.050 0.000 0.997 290 E CA 1.247 57.663 56.400 0.026 0.000 0.801 290 E CB -0.271 29.441 29.700 0.019 0.000 0.746 290 E HN 0.614 nan 8.360 nan 0.000 0.450 291 G N 0.968 109.802 108.800 0.056 0.000 2.432 291 G HA2 -0.222 3.735 3.960 -0.004 0.000 0.219 291 G HA3 -0.222 3.735 3.960 -0.004 0.000 0.219 291 G C 1.661 176.634 174.900 0.122 0.000 1.135 291 G CA 0.841 46.007 45.100 0.111 0.000 0.767 291 G HN 0.337 nan 8.290 nan 0.000 0.550 292 A N 0.323 123.174 122.820 0.052 0.000 1.877 292 A HA 0.043 4.361 4.320 -0.004 0.000 0.216 292 A C 2.607 180.228 177.584 0.062 0.000 1.186 292 A CA 1.895 53.953 52.037 0.035 0.000 0.620 292 A CB -0.737 18.272 19.000 0.016 0.000 0.822 292 A HN 0.256 nan 8.150 nan 0.000 0.443 293 V N 0.604 120.541 119.914 0.038 0.000 2.343 293 V HA -0.270 3.848 4.120 -0.004 0.000 0.247 293 V C 2.479 178.582 176.094 0.016 0.000 1.051 293 V CA 2.205 64.503 62.300 -0.004 0.000 1.036 293 V CB -0.680 31.135 31.823 -0.014 0.000 0.654 293 V HN 0.473 nan 8.190 nan 0.000 0.451 294 K N -0.735 119.723 120.400 0.096 0.000 2.103 294 K HA -0.190 4.128 4.320 -0.004 0.000 0.207 294 K C 2.102 178.841 176.600 0.232 0.000 1.048 294 K CA 1.648 58.044 56.287 0.182 0.000 0.930 294 K CB -0.462 32.197 32.500 0.265 0.000 0.716 294 K HN 0.499 nan 8.250 nan 0.000 0.444 295 F N 1.975 121.870 119.950 -0.091 0.000 2.146 295 F HA -0.109 4.415 4.527 -0.005 0.000 0.298 295 F C 2.010 177.663 175.800 -0.246 0.000 1.096 295 F CA 1.054 58.735 58.000 -0.532 0.000 1.275 295 F CB -0.170 38.386 39.000 -0.740 0.000 1.008 295 F HN -0.131 nan 8.300 nan 0.000 0.480 296 I N 0.116 120.574 120.570 -0.187 0.000 2.252 296 I HA -0.257 3.911 4.170 -0.004 0.000 0.245 296 I C 2.163 178.108 176.117 -0.287 0.000 1.102 296 I CA 1.519 62.645 61.300 -0.291 0.000 1.385 296 I CB -0.665 37.202 38.000 -0.221 0.000 1.064 296 I HN 0.191 nan 8.210 nan 0.000 0.414 297 E N 0.658 120.749 120.200 -0.181 0.000 2.110 297 E HA -0.256 4.091 4.350 -0.004 0.000 0.193 297 E C 2.053 178.594 176.600 -0.098 0.000 0.988 297 E CA 1.393 57.712 56.400 -0.136 0.000 0.804 297 E CB -0.241 29.422 29.700 -0.062 0.000 0.745 297 E HN 0.454 nan 8.360 nan 0.000 0.458 298 F N 1.641 121.470 119.950 -0.201 0.000 2.075 298 F HA -0.177 4.347 4.527 -0.006 0.000 0.297 298 F C 1.916 177.555 175.800 -0.267 0.000 1.113 298 F CA 1.304 59.203 58.000 -0.169 0.000 1.218 298 F CB -0.282 38.657 39.000 -0.101 0.000 0.984 298 F HN -0.102 nan 8.300 nan 0.000 0.472 299 L N 0.429 121.269 121.223 -0.638 0.000 2.127 299 L HA -0.174 4.163 4.340 -0.004 0.000 0.211 299 L C 2.005 178.634 176.870 -0.401 0.000 1.089 299 L CA 1.418 55.847 54.840 -0.685 0.000 0.757 299 L CB -0.740 40.869 42.059 -0.750 0.000 0.899 299 L HN 0.333 nan 8.230 nan 0.000 0.434 300 V N -4.147 115.595 119.914 -0.287 0.000 3.444 300 V HA 0.190 4.307 4.120 -0.004 0.000 0.308 300 V C 0.961 176.961 176.094 -0.157 0.000 1.371 300 V CA -0.184 62.023 62.300 -0.155 0.000 1.141 300 V CB -0.483 31.281 31.823 -0.098 0.000 1.037 300 V HN 0.320 nan 8.190 nan 0.000 0.433 301 S N -0.862 114.701 115.700 -0.230 0.000 2.672 301 S HA 0.445 4.913 4.470 -0.004 0.000 0.276 301 S C 0.958 175.466 174.600 -0.155 0.000 1.207 301 S CA 0.380 58.481 58.200 -0.166 0.000 1.002 301 S CB 2.025 65.135 63.200 -0.149 0.000 0.998 301 S HN 0.410 nan 8.310 nan 0.000 0.542 302 E N 1.759 121.906 120.200 -0.089 0.000 2.068 302 E HA -0.141 4.206 4.350 -0.004 0.000 0.207 302 E C -1.095 175.466 176.600 -0.063 0.000 1.032 302 E CA 2.534 58.898 56.400 -0.060 0.000 0.839 302 E CB -1.510 28.171 29.700 -0.031 0.000 0.758 302 E HN 0.627 nan 8.360 nan 0.000 0.457 303 P HA -0.227 nan 4.420 nan 0.000 0.214 303 P C 1.046 178.299 177.300 -0.078 0.000 1.163 303 P CA 2.472 65.549 63.100 -0.039 0.000 0.889 303 P CB -0.210 31.487 31.700 -0.005 0.000 0.790 304 A N -0.706 121.938 122.820 -0.294 0.000 1.902 304 A HA -0.236 4.082 4.320 -0.004 0.000 0.217 304 A C 2.294 179.814 177.584 -0.107 0.000 1.181 304 A CA 1.453 53.278 52.037 -0.353 0.000 0.623 304 A CB -1.323 17.132 19.000 -0.909 0.000 0.818 304 A HN 0.110 nan 8.150 nan 0.000 0.443 305 Q N -0.394 119.337 119.800 -0.116 0.000 2.061 305 Q HA -0.176 4.162 4.340 -0.004 0.000 0.204 305 Q C 2.481 178.478 176.000 -0.005 0.000 0.984 305 Q CA 1.778 57.557 55.803 -0.041 0.000 0.846 305 Q CB -0.804 27.907 28.738 -0.045 0.000 0.902 305 Q HN 0.650 nan 8.270 nan 0.000 0.421 306 A N 0.357 123.179 122.820 0.005 0.000 1.908 306 A HA -0.192 4.126 4.320 -0.004 0.000 0.218 306 A C 1.981 179.579 177.584 0.023 0.000 1.181 306 A CA 1.367 53.412 52.037 0.014 0.000 0.627 306 A CB -0.897 18.118 19.000 0.025 0.000 0.818 306 A HN 0.364 nan 8.150 nan 0.000 0.445 307 F N 0.507 120.414 119.950 -0.072 0.000 2.095 307 F HA -0.162 4.363 4.527 -0.003 0.000 0.298 307 F C 1.948 177.686 175.800 -0.104 0.000 1.104 307 F CA 1.898 59.855 58.000 -0.071 0.000 1.232 307 F CB -0.281 38.687 39.000 -0.053 0.000 0.987 307 F HN 0.149 nan 8.300 nan 0.000 0.475 308 L N -0.163 121.085 121.223 0.041 0.000 2.046 308 L HA -0.215 4.122 4.340 -0.004 0.000 0.208 308 L C 2.783 179.528 176.870 -0.208 0.000 1.077 308 L CA 1.275 56.063 54.840 -0.087 0.000 0.747 308 L CB -1.185 40.876 42.059 0.004 0.000 0.896 308 L HN 0.247 nan 8.230 nan 0.000 0.432 309 A N -0.668 122.067 122.820 -0.141 0.000 1.898 309 A HA -0.258 4.059 4.320 -0.004 0.000 0.216 309 A C 2.215 179.689 177.584 -0.184 0.000 1.181 309 A CA 1.780 53.735 52.037 -0.137 0.000 0.620 309 A CB -0.458 18.504 19.000 -0.063 0.000 0.819 309 A HN 0.393 nan 8.150 nan 0.000 0.442 310 Q N 0.038 119.709 119.800 -0.213 0.000 2.083 310 Q HA -0.057 4.281 4.340 -0.004 0.000 0.198 310 Q C 1.633 177.403 176.000 -0.383 0.000 0.969 310 Q CA 1.899 57.569 55.803 -0.221 0.000 0.838 310 Q CB -0.089 28.535 28.738 -0.191 0.000 0.900 310 Q HN 0.683 nan 8.270 nan 0.000 0.436 311 N N -0.613 117.726 118.700 -0.602 0.000 2.415 311 N HA 0.037 4.775 4.740 -0.004 0.000 0.174 311 N C 0.362 175.315 175.510 -0.927 0.000 1.048 311 N CA 0.493 53.100 53.050 -0.738 0.000 0.895 311 N CB 0.254 38.211 38.487 -0.884 0.000 1.036 311 N HN 0.257 nan 8.380 nan 0.000 0.449 312 N N 0.450 118.695 118.700 -0.757 0.000 2.205 312 N HA 0.064 4.802 4.740 -0.004 0.000 0.201 312 N C -0.406 174.815 175.510 -0.482 0.000 1.128 312 N CA -0.103 52.591 53.050 -0.594 0.000 0.867 312 N CB 0.251 38.495 38.487 -0.406 0.000 0.996 312 N HN 0.217 nan 8.380 nan 0.000 0.503 313 Y N 0.086 120.320 120.300 -0.112 0.000 4.079 313 Y HA -0.278 4.270 4.550 -0.003 0.000 0.223 313 Y C 0.191 176.007 175.900 -0.140 0.000 1.155 313 Y CA 0.368 58.405 58.100 -0.105 0.000 1.805 313 Y CB -2.406 36.040 38.460 -0.023 0.000 1.571 313 Y HN 0.093 nan 8.280 nan 0.000 0.654 314 E N -0.746 119.384 120.200 -0.118 0.000 2.254 314 E HA 0.430 4.778 4.350 -0.004 0.000 0.258 314 E C -0.654 175.838 176.600 -0.179 0.000 1.033 314 E CA -1.139 55.178 56.400 -0.139 0.000 0.893 314 E CB 0.897 30.491 29.700 -0.178 0.000 1.204 314 E HN 0.179 nan 8.360 nan 0.000 0.425 315 Y N 1.251 121.598 120.300 0.078 0.000 2.308 315 Y HA 0.203 4.750 4.550 -0.005 0.000 0.329 315 Y C -1.781 174.124 175.900 0.007 0.000 1.111 315 Y CA -1.989 56.158 58.100 0.078 0.000 1.179 315 Y CB 0.711 39.261 38.460 0.150 0.000 1.201 315 Y HN 0.263 nan 8.280 nan 0.000 0.483 316 P HA 0.027 nan 4.420 nan 0.000 0.276 316 P C 0.502 177.835 177.300 0.054 0.000 1.244 316 P CA -0.228 62.907 63.100 0.059 0.000 0.801 316 P CB 1.912 33.634 31.700 0.036 0.000 1.006 317 V N -1.049 118.875 119.914 0.017 0.000 3.174 317 V HA 0.077 4.194 4.120 -0.004 0.000 0.254 317 V C 1.072 177.159 176.094 -0.012 0.000 1.120 317 V CA 0.476 62.772 62.300 -0.008 0.000 1.114 317 V CB -0.925 30.888 31.823 -0.017 0.000 0.756 317 V HN 0.254 nan 8.190 nan 0.000 0.467 318 L N 2.930 124.149 121.223 -0.007 0.000 2.361 318 L HA 0.703 5.041 4.340 -0.004 0.000 0.278 318 L C 0.731 177.595 176.870 -0.010 0.000 1.113 318 L CA -0.194 54.636 54.840 -0.015 0.000 0.849 318 L CB 0.062 42.106 42.059 -0.025 0.000 1.155 318 L HN 0.321 nan 8.230 nan 0.000 0.452 319 A N 3.949 126.761 122.820 -0.014 0.000 2.483 319 A HA 0.491 4.808 4.320 -0.004 0.000 0.238 319 A C 1.387 178.963 177.584 -0.014 0.000 1.070 319 A CA 0.379 52.407 52.037 -0.016 0.000 0.770 319 A CB -0.300 18.688 19.000 -0.021 0.000 1.008 319 A HN 1.867 nan 8.150 nan 0.000 0.497 320 G N 0.340 109.132 108.800 -0.012 0.000 2.253 320 G HA2 -0.199 3.758 3.960 -0.004 0.000 0.251 320 G HA3 -0.199 3.758 3.960 -0.004 0.000 0.251 320 G C 0.330 175.229 174.900 -0.002 0.000 0.998 320 G CA 0.136 45.231 45.100 -0.009 0.000 0.621 320 G HN 1.457 nan 8.290 nan 0.000 0.524 321 V N 3.070 122.985 119.914 0.002 0.000 2.585 321 V HA 0.359 4.476 4.120 -0.004 0.000 0.296 321 V C -1.048 175.054 176.094 0.014 0.000 1.035 321 V CA -0.740 61.562 62.300 0.005 0.000 1.084 321 V CB 0.927 32.752 31.823 0.003 0.000 0.953 321 V HN 0.222 nan 8.190 nan 0.000 0.483 322 P HA 0.228 nan 4.420 nan 0.000 0.269 322 P C -0.428 176.878 177.300 0.011 0.000 1.209 322 P CA -0.066 63.041 63.100 0.011 0.000 0.776 322 P CB 0.478 32.180 31.700 0.003 0.000 0.876 323 L N 1.749 122.983 121.223 0.018 0.000 2.400 323 L HA 0.364 4.702 4.340 -0.004 0.000 0.264 323 L C 1.069 177.927 176.870 -0.019 0.000 1.061 323 L CA -0.974 53.870 54.840 0.008 0.000 0.799 323 L CB 0.499 42.583 42.059 0.043 0.000 1.240 323 L HN 0.448 nan 8.230 nan 0.000 0.461 324 N N 0.975 119.655 118.700 -0.033 0.000 2.492 324 N HA -0.032 4.706 4.740 -0.004 0.000 0.260 324 N C 0.626 176.104 175.510 -0.053 0.000 1.215 324 N CA -0.227 52.814 53.050 -0.015 0.000 0.923 324 N CB 1.056 39.591 38.487 0.080 0.000 1.092 324 N HN 0.516 nan 8.380 nan 0.000 0.448 325 K N 2.170 122.543 120.400 -0.045 0.000 2.052 325 K HA -0.144 4.174 4.320 -0.004 0.000 0.215 325 K C 1.853 178.371 176.600 -0.137 0.000 1.053 325 K CA 1.529 57.776 56.287 -0.067 0.000 0.934 325 K CB -0.714 31.759 32.500 -0.046 0.000 0.717 325 K HN 0.533 nan 8.250 nan 0.000 0.450 326 S N 0.861 116.452 115.700 -0.181 0.000 2.382 326 S HA -0.080 4.388 4.470 -0.004 0.000 0.228 326 S C 2.234 176.437 174.600 -0.661 0.000 1.027 326 S CA 1.146 59.156 58.200 -0.317 0.000 0.991 326 S CB -0.193 62.840 63.200 -0.278 0.000 0.823 326 S HN 0.053 nan 8.310 nan 0.000 0.469 327 V N 1.993 121.571 119.914 -0.561 0.000 2.427 327 V HA -0.144 3.974 4.120 -0.004 0.000 0.248 327 V C 2.612 178.442 176.094 -0.439 0.000 1.051 327 V CA 1.557 63.422 62.300 -0.724 0.000 1.048 327 V CB -1.184 30.452 31.823 -0.311 0.000 0.666 327 V HN 0.532 nan 8.190 nan 0.000 0.456 328 A N 0.811 123.512 122.820 -0.199 0.000 2.019 328 A HA -0.194 4.124 4.320 -0.004 0.000 0.219 328 A C 2.507 180.076 177.584 -0.024 0.000 1.164 328 A CA 1.960 53.980 52.037 -0.028 0.000 0.644 328 A CB -0.684 18.308 19.000 -0.013 0.000 0.805 328 A HN 0.691 nan 8.150 nan 0.000 0.449 329 S N -0.801 114.807 115.700 -0.154 0.000 2.469 329 S HA -0.091 4.376 4.470 -0.004 0.000 0.238 329 S C 1.665 176.351 174.600 0.144 0.000 0.998 329 S CA 1.003 59.178 58.200 -0.042 0.000 0.957 329 S CB -0.960 62.187 63.200 -0.088 0.000 0.764 329 S HN 0.566 nan 8.310 nan 0.000 0.514 330 F N 2.355 122.411 119.950 0.176 0.000 2.293 330 F HA 0.263 4.787 4.527 -0.004 0.000 0.300 330 F C 1.837 177.847 175.800 0.349 0.000 1.086 330 F CA 0.188 58.340 58.000 0.253 0.000 1.375 330 F CB -0.398 38.809 39.000 0.346 0.000 1.045 330 F HN 0.611 nan 8.300 nan 0.000 0.516 331 G N 0.806 109.865 108.800 0.432 0.000 2.541 331 G HA2 -0.138 3.819 3.960 -0.004 0.000 0.686 331 G HA3 -0.138 3.819 3.960 -0.004 0.000 0.686 331 G C -1.115 173.912 174.900 0.212 0.000 1.286 331 G CA -1.079 44.192 45.100 0.285 0.000 0.894 331 G HN 0.172 nan 8.290 nan 0.000 0.575 332 E N -0.785 119.464 120.200 0.082 0.000 2.319 332 E HA 0.694 5.042 4.350 -0.004 0.000 0.268 332 E C 0.001 176.527 176.600 -0.124 0.000 1.050 332 E CA -0.070 56.311 56.400 -0.032 0.000 0.878 332 E CB 1.132 30.790 29.700 -0.069 0.000 1.066 332 E HN 0.846 nan 8.360 nan 0.000 0.406 333 F N -1.439 118.210 119.950 -0.502 0.000 2.686 333 F HA 0.476 5.001 4.527 -0.005 0.000 0.311 333 F C -1.165 174.407 175.800 -0.380 0.000 1.128 333 F CA -1.435 56.223 58.000 -0.570 0.000 0.946 333 F CB 1.150 39.421 39.000 -1.215 0.000 1.336 333 F HN 0.123 nan 8.300 nan 0.000 0.457 334 K N 2.009 122.257 120.400 -0.254 0.000 2.227 334 K HA 0.565 4.883 4.320 -0.004 0.000 0.280 334 K C -0.964 175.551 176.600 -0.141 0.000 1.041 334 K CA -0.338 55.795 56.287 -0.257 0.000 0.905 334 K CB 1.260 33.683 32.500 -0.128 0.000 1.068 334 K HN 0.794 nan 8.250 nan 0.000 0.470 335 S N 2.796 118.344 115.700 -0.253 0.000 2.578 335 S HA 0.042 4.509 4.470 -0.004 0.000 0.283 335 S C -0.760 173.779 174.600 -0.103 0.000 1.195 335 S CA -0.746 57.411 58.200 -0.071 0.000 1.050 335 S CB 1.180 64.326 63.200 -0.091 0.000 1.012 335 S HN 0.692 nan 8.310 nan 0.000 0.511 336 D N 1.885 122.275 120.400 -0.016 0.000 2.401 336 D HA 0.019 4.657 4.640 -0.004 0.000 0.254 336 D C 1.000 177.149 176.300 -0.252 0.000 1.192 336 D CA 0.178 54.142 54.000 -0.061 0.000 0.885 336 D CB 0.716 41.550 40.800 0.057 0.000 1.147 336 D HN 0.574 nan 8.370 nan 0.000 0.478 337 T N 0.073 114.378 114.554 -0.416 0.000 3.235 337 T HA 0.083 4.431 4.350 -0.004 0.000 0.251 337 T C 0.778 175.225 174.700 -0.422 0.000 1.060 337 T CA -0.501 61.078 62.100 -0.869 0.000 0.949 337 T CB -0.338 68.085 68.868 -0.740 0.000 1.020 337 T HN 0.205 nan 8.240 nan 0.000 0.564 338 T N 3.150 117.611 114.554 -0.154 0.000 2.928 338 T HA 0.175 4.523 4.350 -0.004 0.000 0.305 338 T C 0.517 175.280 174.700 0.104 0.000 1.035 338 T CA -0.019 62.072 62.100 -0.015 0.000 1.145 338 T CB 0.823 69.700 68.868 0.015 0.000 0.963 338 T HN 0.445 nan 8.240 nan 0.000 0.545 339 S N 2.962 118.730 115.700 0.113 0.000 2.546 339 S HA 0.048 4.515 4.470 -0.004 0.000 0.290 339 S C 1.582 176.289 174.600 0.179 0.000 1.262 339 S CA -0.638 57.662 58.200 0.167 0.000 1.083 339 S CB -0.271 62.989 63.200 0.101 0.000 0.859 339 S HN 0.612 nan 8.310 nan 0.000 0.495 340 L N 3.791 125.161 121.223 0.246 0.000 2.127 340 L HA -0.116 4.222 4.340 -0.004 0.000 0.211 340 L C 2.467 179.489 176.870 0.253 0.000 1.089 340 L CA 1.369 56.364 54.840 0.257 0.000 0.757 340 L CB -0.447 41.817 42.059 0.342 0.000 0.899 340 L HN 0.720 nan 8.230 nan 0.000 0.434 341 D N 0.447 121.030 120.400 0.303 0.000 2.263 341 D HA -0.182 4.456 4.640 -0.004 0.000 0.208 341 D C 1.942 178.337 176.300 0.158 0.000 0.971 341 D CA 0.994 55.193 54.000 0.331 0.000 0.867 341 D CB 0.228 41.200 40.800 0.288 0.000 0.929 341 D HN 0.323 nan 8.370 nan 0.000 0.492 342 K N -0.149 120.308 120.400 0.095 0.000 2.288 342 K HA 0.008 4.326 4.320 -0.004 0.000 0.201 342 K C 2.103 178.669 176.600 -0.057 0.000 1.048 342 K CA 0.209 56.513 56.287 0.029 0.000 0.956 342 K CB 0.231 32.752 32.500 0.034 0.000 0.746 342 K HN 0.242 nan 8.250 nan 0.000 0.461 343 L N -0.442 120.741 121.223 -0.066 0.000 2.395 343 L HA -0.007 4.330 4.340 -0.004 0.000 0.218 343 L C 2.326 178.980 176.870 -0.359 0.000 1.130 343 L CA 0.507 55.263 54.840 -0.141 0.000 0.826 343 L CB -0.671 41.359 42.059 -0.048 0.000 0.941 343 L HN 0.263 nan 8.230 nan 0.000 0.451 344 G N 2.062 110.520 108.800 -0.571 0.000 2.586 344 G HA2 -0.233 3.724 3.960 -0.004 0.000 0.218 344 G HA3 -0.233 3.724 3.960 -0.004 0.000 0.218 344 G C -0.441 173.463 174.900 -1.659 0.000 1.216 344 G CA 0.965 45.117 45.100 -1.579 0.000 0.786 344 G HN 0.312 nan 8.290 nan 0.000 0.583 345 P HA 0.068 nan 4.420 nan 0.000 0.230 345 P C 1.356 178.477 177.300 -0.298 0.000 1.158 345 P CA 1.518 64.356 63.100 -0.438 0.000 0.769 345 P CB 0.037 31.694 31.700 -0.072 0.000 0.807 346 A N -0.693 121.945 122.820 -0.304 0.000 2.251 346 A HA 0.125 4.442 4.320 -0.004 0.000 0.209 346 A C 2.140 179.608 177.584 -0.193 0.000 1.187 346 A CA 0.084 52.008 52.037 -0.189 0.000 0.823 346 A CB -1.160 17.752 19.000 -0.147 0.000 0.846 346 A HN 0.101 nan 8.150 nan 0.000 0.486 347 L N -0.897 120.158 121.223 -0.279 0.000 2.093 347 L HA -0.178 4.160 4.340 -0.004 0.000 0.208 347 L C 3.054 179.853 176.870 -0.118 0.000 1.085 347 L CA 1.092 55.810 54.840 -0.203 0.000 0.755 347 L CB -0.502 41.414 42.059 -0.238 0.000 0.904 347 L HN 0.442 nan 8.230 nan 0.000 0.435 348 A N 0.900 123.661 122.820 -0.098 0.000 1.845 348 A HA -0.116 4.202 4.320 -0.004 0.000 0.215 348 A C 0.023 177.588 177.584 -0.031 0.000 1.195 348 A CA 1.761 53.779 52.037 -0.032 0.000 0.616 348 A CB -1.914 17.090 19.000 0.006 0.000 0.832 348 A HN 0.295 nan 8.150 nan 0.000 0.443 349 P HA -0.108 nan 4.420 nan 0.000 0.220 349 P C 1.494 178.782 177.300 -0.020 0.000 1.148 349 P CA 1.779 64.867 63.100 -0.020 0.000 0.803 349 P CB -0.126 31.561 31.700 -0.021 0.000 0.782 350 A N 0.106 122.899 122.820 -0.046 0.000 1.902 350 A HA -0.124 4.193 4.320 -0.004 0.000 0.217 350 A C 2.373 179.927 177.584 -0.051 0.000 1.181 350 A CA 2.267 54.275 52.037 -0.048 0.000 0.623 350 A CB -1.849 17.097 19.000 -0.090 0.000 0.818 350 A HN 0.169 nan 8.150 nan 0.000 0.443 351 T N -0.103 114.414 114.554 -0.061 0.000 2.821 351 T HA -0.091 4.256 4.350 -0.004 0.000 0.267 351 T C 1.888 176.571 174.700 -0.030 0.000 1.046 351 T CA 1.650 63.711 62.100 -0.065 0.000 1.139 351 T CB -0.162 68.674 68.868 -0.053 0.000 0.871 351 T HN 0.540 nan 8.240 nan 0.000 0.454 352 K N 0.541 120.935 120.400 -0.009 0.000 2.097 352 K HA 0.086 4.403 4.320 -0.004 0.000 0.205 352 K C 2.146 178.763 176.600 0.028 0.000 1.050 352 K CA 0.949 57.242 56.287 0.010 0.000 0.938 352 K CB -0.209 32.298 32.500 0.012 0.000 0.718 352 K HN 0.324 nan 8.250 nan 0.000 0.442 353 I N 0.914 121.506 120.570 0.037 0.000 2.202 353 I HA -0.277 3.890 4.170 -0.004 0.000 0.242 353 I C 2.356 178.539 176.117 0.109 0.000 1.091 353 I CA 1.294 62.640 61.300 0.077 0.000 1.368 353 I CB -0.148 37.912 38.000 0.100 0.000 1.058 353 I HN 0.167 nan 8.210 nan 0.000 0.410 354 M N 0.136 119.787 119.600 0.086 0.000 2.159 354 M HA -0.199 4.279 4.480 -0.004 0.000 0.263 354 M C 1.953 178.332 176.300 0.130 0.000 1.063 354 M CA 1.607 56.980 55.300 0.123 0.000 1.110 354 M CB -0.576 31.939 32.600 -0.142 0.000 1.374 354 M HN 0.254 nan 8.290 nan 0.000 0.411 355 N N 0.329 119.066 118.700 0.061 0.000 2.106 355 N HA -0.170 4.567 4.740 -0.004 0.000 0.188 355 N C 1.600 177.152 175.510 0.070 0.000 1.029 355 N CA 1.294 54.381 53.050 0.061 0.000 0.848 355 N CB -0.379 38.126 38.487 0.030 0.000 1.007 355 N HN 0.478 nan 8.380 nan 0.000 0.423 356 E N 0.563 120.800 120.200 0.061 0.000 2.204 356 E HA -0.041 4.306 4.350 -0.004 0.000 0.194 356 E C 1.479 178.111 176.600 0.052 0.000 0.989 356 E CA 0.790 57.220 56.400 0.050 0.000 0.824 356 E CB 0.035 29.762 29.700 0.045 0.000 0.756 356 E HN 0.319 nan 8.360 nan 0.000 0.477 357 A N 0.044 122.912 122.820 0.080 0.000 2.167 357 A HA 0.177 4.494 4.320 -0.004 0.000 0.214 357 A C 1.732 179.337 177.584 0.034 0.000 1.151 357 A CA 0.987 53.057 52.037 0.055 0.000 0.735 357 A CB -0.357 18.701 19.000 0.098 0.000 0.802 357 A HN 0.467 nan 8.150 nan 0.000 0.467 358 G N -2.925 105.927 108.800 0.087 0.000 2.132 358 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.228 358 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.228 358 G C -0.227 174.776 174.900 0.171 0.000 1.000 358 G CA 0.056 45.205 45.100 0.082 0.000 0.693 358 G HN 0.672 nan 8.290 nan 0.000 0.515 359 W N 3.327 124.642 121.300 0.025 0.000 2.507 359 W HA 0.585 5.243 4.660 -0.002 0.000 0.334 359 W C 0.523 177.113 176.519 0.118 0.000 1.165 359 W CA -1.000 56.418 57.345 0.121 0.000 1.460 359 W CB 0.041 29.590 29.460 0.149 0.000 1.404 359 W HN 0.218 nan 8.180 nan 0.000 0.435 360 K N 0.000 120.695 120.400 0.492 0.000 2.780 360 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 360 K CA 0.000 56.459 56.287 0.286 0.000 0.838 360 K CB 0.000 32.613 32.500 0.189 0.000 1.064 360 K HN 0.000 nan 8.250 nan 0.000 0.543