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 1et6_1_A DATA FIRST_RESID 1 DATA SEQUENCE LEVDNNSLLR NIYSTIVYEY SDIVIDFKTS HNLVTKKLDV RDARDFFINS DATA SEQUENCE EMDEYAANDF KTGDKIAVFS VPFDWNYLSK GKVTAYTYGG ITPYQXXXXP DATA SEQUENCE KNIPVNLWIN GKQISVPYNE ISTNKTTVTA QEIDLKVRKF LIAQHQLYSS DATA SEQUENCE GSSYKSGRLV FHTXXXXXKY SFDLFYVGYR DKESIFKVYK DNKSFNIDKI DATA SEQUENCE GHLDIEIDS 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.896 176.870 0.043 0.000 1.165 1 L CA 0.000 54.855 54.840 0.024 0.000 0.813 1 L CB 0.000 42.071 42.059 0.020 0.000 0.961 2 E N 0.192 120.420 120.200 0.046 0.000 2.070 2 E HA -0.174 4.172 4.350 -0.006 0.000 0.197 2 E C 1.598 178.255 176.600 0.095 0.000 1.004 2 E CA 1.793 58.237 56.400 0.074 0.000 0.805 2 E CB -0.022 29.708 29.700 0.049 0.000 0.744 2 E HN 0.440 nan 8.360 nan 0.000 0.451 3 V N 1.991 121.943 119.914 0.063 0.000 2.255 3 V HA -0.300 3.817 4.120 -0.006 0.000 0.247 3 V C 1.581 177.711 176.094 0.060 0.000 1.051 3 V CA 2.417 64.753 62.300 0.059 0.000 1.018 3 V CB -0.626 31.219 31.823 0.036 0.000 0.641 3 V HN 0.218 nan 8.190 nan 0.000 0.445 4 D N -0.013 120.414 120.400 0.045 0.000 2.144 4 D HA -0.139 4.497 4.640 -0.006 0.000 0.199 4 D C 2.051 178.370 176.300 0.031 0.000 0.984 4 D CA 1.077 55.095 54.000 0.030 0.000 0.834 4 D CB -0.328 40.483 40.800 0.019 0.000 0.955 4 D HN 0.350 nan 8.370 nan 0.000 0.465 5 N N 0.419 119.155 118.700 0.059 0.000 2.188 5 N HA -0.085 4.651 4.740 -0.006 0.000 0.184 5 N C 1.383 176.923 175.510 0.051 0.000 1.018 5 N CA 0.603 53.691 53.050 0.063 0.000 0.858 5 N CB -0.269 38.311 38.487 0.155 0.000 0.989 5 N HN 0.172 nan 8.380 nan 0.000 0.426 6 N N 0.572 119.352 118.700 0.134 0.000 2.120 6 N HA -0.034 4.702 4.740 -0.006 0.000 0.188 6 N C 1.667 177.214 175.510 0.062 0.000 1.024 6 N CA 0.834 53.980 53.050 0.160 0.000 0.852 6 N CB -0.358 38.267 38.487 0.230 0.000 1.003 6 N HN 0.117 nan 8.380 nan 0.000 0.424 7 S N 1.300 117.029 115.700 0.047 0.000 2.368 7 S HA -0.088 4.378 4.470 -0.006 0.000 0.225 7 S C 1.939 176.532 174.600 -0.013 0.000 1.030 7 S CA 0.507 58.724 58.200 0.028 0.000 0.999 7 S CB -0.297 62.918 63.200 0.026 0.000 0.844 7 S HN 0.229 nan 8.310 nan 0.000 0.459 8 L N 1.930 123.127 121.223 -0.043 0.000 1.976 8 L HA -0.009 4.327 4.340 -0.006 0.000 0.209 8 L C 1.979 178.763 176.870 -0.145 0.000 1.071 8 L CA 1.758 56.549 54.840 -0.081 0.000 0.746 8 L CB -0.718 41.289 42.059 -0.088 0.000 0.890 8 L HN 0.265 nan 8.230 nan 0.000 0.432 9 L N -0.722 120.335 121.223 -0.277 0.000 2.141 9 L HA -0.159 4.177 4.340 -0.006 0.000 0.209 9 L C 2.800 179.467 176.870 -0.338 0.000 1.094 9 L CA 1.284 55.822 54.840 -0.504 0.000 0.763 9 L CB -0.525 40.776 42.059 -1.265 0.000 0.908 9 L HN 0.343 nan 8.230 nan 0.000 0.437 10 R N 0.447 120.856 120.500 -0.151 0.000 2.081 10 R HA -0.216 4.120 4.340 -0.006 0.000 0.235 10 R C 2.093 178.462 176.300 0.116 0.000 1.131 10 R CA 2.020 58.197 56.100 0.128 0.000 0.960 10 R CB -0.126 30.268 30.300 0.156 0.000 0.856 10 R HN 0.314 nan 8.270 nan 0.000 0.436 11 N N 0.224 118.951 118.700 0.045 0.000 2.135 11 N HA -0.102 4.634 4.740 -0.006 0.000 0.186 11 N C 1.695 177.236 175.510 0.051 0.000 1.027 11 N CA 1.329 54.408 53.050 0.049 0.000 0.849 11 N CB -0.042 38.457 38.487 0.019 0.000 1.002 11 N HN 0.104 nan 8.380 nan 0.000 0.425 12 I N 0.124 120.684 120.570 -0.016 0.000 2.118 12 I HA -0.286 3.880 4.170 -0.006 0.000 0.241 12 I C 1.096 177.205 176.117 -0.012 0.000 1.070 12 I CA 1.484 62.724 61.300 -0.100 0.000 1.327 12 I CB -1.317 36.514 38.000 -0.282 0.000 1.034 12 I HN 0.251 nan 8.210 nan 0.000 0.405 13 Y N 1.116 121.520 120.300 0.174 0.000 2.477 13 Y HA -0.030 4.516 4.550 -0.007 0.000 0.303 13 Y C 2.381 178.412 175.900 0.218 0.000 1.202 13 Y CA 0.504 58.768 58.100 0.274 0.000 1.282 13 Y CB -0.346 38.296 38.460 0.304 0.000 1.071 13 Y HN 0.245 nan 8.280 nan 0.000 0.510 14 S N -2.864 112.980 115.700 0.240 0.000 2.556 14 S HA 0.063 4.529 4.470 -0.006 0.000 0.216 14 S C 0.786 175.473 174.600 0.144 0.000 0.970 14 S CA -0.340 57.967 58.200 0.178 0.000 0.912 14 S CB -0.457 62.823 63.200 0.134 0.000 0.790 14 S HN 0.100 nan 8.310 nan 0.000 0.504 15 T N 3.594 118.250 114.554 0.170 0.000 2.937 15 T HA 0.220 4.567 4.350 -0.006 0.000 0.316 15 T C 0.123 174.866 174.700 0.072 0.000 1.079 15 T CA -0.090 62.109 62.100 0.167 0.000 1.131 15 T CB 0.177 69.218 68.868 0.288 0.000 1.000 15 T HN 0.351 nan 8.240 nan 0.000 0.549 16 I N 3.486 124.067 120.570 0.019 0.000 2.754 16 I HA 0.215 4.381 4.170 -0.006 0.000 0.285 16 I C -0.319 175.626 176.117 -0.287 0.000 1.166 16 I CA 0.051 61.288 61.300 -0.105 0.000 1.417 16 I CB 0.505 38.436 38.000 -0.116 0.000 1.382 16 I HN 0.336 nan 8.210 nan 0.000 0.588 17 V N 7.699 127.430 119.914 -0.305 0.000 2.547 17 V HA 0.329 4.446 4.120 -0.006 0.000 0.299 17 V C -0.950 174.876 176.094 -0.445 0.000 1.040 17 V CA -0.589 61.458 62.300 -0.421 0.000 0.913 17 V CB 1.324 32.927 31.823 -0.367 0.000 0.992 17 V HN 0.484 nan 8.190 nan 0.000 0.449 18 Y N 2.228 122.403 120.300 -0.208 0.000 2.328 18 Y HA 0.579 5.125 4.550 -0.007 0.000 0.337 18 Y C 0.297 175.997 175.900 -0.334 0.000 1.008 18 Y CA -1.111 56.926 58.100 -0.105 0.000 1.129 18 Y CB 1.312 39.899 38.460 0.211 0.000 1.185 18 Y HN 0.684 nan 8.280 nan 0.000 0.476 19 E N 3.570 123.584 120.200 -0.309 0.000 2.255 19 E HA 0.454 4.800 4.350 -0.006 0.000 0.256 19 E C -2.153 174.153 176.600 -0.491 0.000 0.887 19 E CA -0.592 55.610 56.400 -0.331 0.000 0.782 19 E CB 0.800 30.312 29.700 -0.314 0.000 1.214 19 E HN 0.607 nan 8.360 nan 0.000 0.417 20 Y N 1.699 122.028 120.300 0.049 0.000 2.421 20 Y HA 0.172 4.718 4.550 -0.007 0.000 0.339 20 Y C 0.946 176.888 175.900 0.069 0.000 0.996 20 Y CA -0.640 57.484 58.100 0.039 0.000 1.046 20 Y CB 2.420 40.870 38.460 -0.016 0.000 1.226 20 Y HN 0.594 nan 8.280 nan 0.000 0.445 21 S N -0.691 115.132 115.700 0.204 0.000 2.503 21 S HA 0.110 4.576 4.470 -0.006 0.000 0.215 21 S C -0.042 174.709 174.600 0.251 0.000 1.003 21 S CA 0.439 58.762 58.200 0.205 0.000 0.910 21 S CB 0.292 63.598 63.200 0.177 0.000 0.790 21 S HN 0.627 nan 8.310 nan 0.000 0.514 22 D N 0.093 120.592 120.400 0.166 0.000 2.328 22 D HA 0.569 5.206 4.640 -0.006 0.000 0.243 22 D C -1.562 174.707 176.300 -0.053 0.000 1.324 22 D CA -0.337 53.686 54.000 0.039 0.000 0.966 22 D CB 0.874 41.634 40.800 -0.065 0.000 1.324 22 D HN 0.230 nan 8.370 nan 0.000 0.549 23 I N 2.544 123.077 120.570 -0.062 0.000 2.865 23 I HA 0.535 4.702 4.170 -0.006 0.000 0.302 23 I C -1.349 174.696 176.117 -0.120 0.000 1.140 23 I CA -0.877 60.353 61.300 -0.118 0.000 1.021 23 I CB 2.281 40.185 38.000 -0.160 0.000 1.233 23 I HN 0.102 nan 8.210 nan 0.000 0.427 24 V N 6.860 126.692 119.914 -0.136 0.000 2.539 24 V HA 0.407 4.523 4.120 -0.006 0.000 0.292 24 V C 0.273 176.291 176.094 -0.125 0.000 1.045 24 V CA -0.674 61.554 62.300 -0.120 0.000 0.945 24 V CB 1.472 33.221 31.823 -0.123 0.000 0.993 24 V HN 0.471 nan 8.190 nan 0.000 0.464 25 I N 3.370 123.876 120.570 -0.106 0.000 2.436 25 I HA 0.066 4.233 4.170 -0.006 0.000 0.289 25 I C 1.163 177.182 176.117 -0.164 0.000 1.083 25 I CA 0.181 61.413 61.300 -0.112 0.000 1.372 25 I CB 0.656 38.615 38.000 -0.069 0.000 1.408 25 I HN 0.701 nan 8.210 nan 0.000 0.516 26 D N 5.701 125.980 120.400 -0.202 0.000 2.162 26 D HA 0.036 4.673 4.640 -0.006 0.000 0.205 26 D C -0.247 175.586 176.300 -0.778 0.000 0.964 26 D CA 1.495 55.219 54.000 -0.459 0.000 0.847 26 D CB 0.320 40.913 40.800 -0.346 0.000 0.988 26 D HN 0.302 nan 8.370 nan 0.000 0.480 27 F N -0.360 119.550 119.950 -0.067 0.000 2.578 27 F HA 0.421 4.944 4.527 -0.007 0.000 0.311 27 F C -0.017 175.748 175.800 -0.058 0.000 1.094 27 F CA -1.112 56.850 58.000 -0.063 0.000 0.923 27 F CB 1.844 40.797 39.000 -0.079 0.000 1.230 27 F HN -0.470 nan 8.300 nan 0.000 0.450 28 K N 2.472 122.957 120.400 0.142 0.000 2.578 28 K HA 0.504 4.820 4.320 -0.006 0.000 0.250 28 K C -1.110 175.527 176.600 0.061 0.000 0.955 28 K CA -0.206 56.128 56.287 0.077 0.000 0.825 28 K CB 1.729 34.270 32.500 0.068 0.000 1.151 28 K HN 0.877 nan 8.250 nan 0.000 0.432 29 T N -0.788 113.777 114.554 0.018 0.000 2.905 29 T HA 0.219 4.566 4.350 -0.006 0.000 0.283 29 T C 1.483 176.177 174.700 -0.011 0.000 1.031 29 T CA -0.079 62.011 62.100 -0.018 0.000 1.002 29 T CB 1.092 69.905 68.868 -0.091 0.000 1.200 29 T HN 0.426 nan 8.240 nan 0.000 0.560 30 S N 0.643 116.345 115.700 0.003 0.000 2.400 30 S HA -0.300 4.166 4.470 -0.006 0.000 0.234 30 S C 1.134 175.826 174.600 0.153 0.000 1.049 30 S CA 2.011 60.261 58.200 0.084 0.000 1.039 30 S CB -1.116 62.166 63.200 0.138 0.000 0.856 30 S HN 1.202 nan 8.310 nan 0.000 0.465 31 H N -1.341 117.780 119.070 0.086 0.000 2.885 31 H HA 0.670 5.223 4.556 -0.006 0.000 0.237 31 H C -0.671 174.722 175.328 0.108 0.000 1.229 31 H CA -0.981 55.130 56.048 0.105 0.000 0.947 31 H CB -0.730 29.098 29.762 0.111 0.000 2.223 31 H HN 0.297 nan 8.280 nan 0.000 0.628 32 N N 0.469 119.136 118.700 -0.054 0.000 2.405 32 N HA 0.509 5.246 4.740 -0.006 0.000 0.274 32 N C -1.809 173.693 175.510 -0.014 0.000 1.170 32 N CA -0.653 52.381 53.050 -0.027 0.000 0.848 32 N CB 2.535 40.961 38.487 -0.103 0.000 1.629 32 N HN 0.127 nan 8.380 nan 0.000 0.481 33 L N 1.128 122.336 121.223 -0.025 0.000 2.386 33 L HA 0.767 5.103 4.340 -0.006 0.000 0.271 33 L C -1.070 175.759 176.870 -0.068 0.000 0.993 33 L CA -1.130 53.681 54.840 -0.048 0.000 0.819 33 L CB 1.983 43.968 42.059 -0.123 0.000 1.294 33 L HN 0.199 nan 8.230 nan 0.000 0.414 34 V N 0.564 120.460 119.914 -0.029 0.000 2.483 34 V HA 0.363 4.480 4.120 -0.006 0.000 0.297 34 V C 0.388 176.462 176.094 -0.035 0.000 1.027 34 V CA -0.658 61.619 62.300 -0.038 0.000 0.855 34 V CB 1.925 33.774 31.823 0.044 0.000 0.995 34 V HN 0.909 nan 8.190 nan 0.000 0.424 35 T N 2.362 116.855 114.554 -0.103 0.000 2.788 35 T HA 0.436 4.783 4.350 -0.006 0.000 0.287 35 T C 0.077 174.775 174.700 -0.004 0.000 1.007 35 T CA -0.441 61.583 62.100 -0.125 0.000 1.005 35 T CB 1.038 69.749 68.868 -0.263 0.000 1.012 35 T HN 0.550 nan 8.240 nan 0.000 0.530 36 K N 0.172 120.530 120.400 -0.071 0.000 2.318 36 K HA 0.255 4.571 4.320 -0.006 0.000 0.243 36 K C 0.385 176.857 176.600 -0.212 0.000 1.047 36 K CA -0.859 55.435 56.287 0.011 0.000 0.937 36 K CB 0.413 32.864 32.500 -0.082 0.000 1.225 36 K HN 0.642 nan 8.250 nan 0.000 0.506 37 K N 1.621 121.781 120.400 -0.400 0.000 2.491 37 K HA -0.080 4.236 4.320 -0.006 0.000 0.279 37 K C 0.600 176.819 176.600 -0.634 0.000 1.026 37 K CA 0.206 55.908 56.287 -0.975 0.000 1.070 37 K CB 0.237 32.347 32.500 -0.649 0.000 0.887 37 K HN 0.444 nan 8.250 nan 0.000 0.481 38 L N 2.711 123.485 121.223 -0.748 0.000 2.145 38 L HA 0.038 4.375 4.340 -0.006 0.000 0.201 38 L C 0.388 177.062 176.870 -0.326 0.000 1.075 38 L CA 0.840 55.290 54.840 -0.649 0.000 0.773 38 L CB -0.183 41.207 42.059 -1.115 0.000 0.936 38 L HN 0.895 nan 8.230 nan 0.000 0.451 39 D N -3.319 116.947 120.400 -0.224 0.000 3.522 39 D HA 0.205 4.841 4.640 -0.006 0.000 0.363 39 D C -1.054 175.229 176.300 -0.027 0.000 1.509 39 D CA -0.549 53.417 54.000 -0.056 0.000 0.907 39 D CB 1.354 42.205 40.800 0.084 0.000 1.485 39 D HN -0.290 nan 8.370 nan 0.000 0.560 40 V N -0.752 119.169 119.914 0.012 0.000 2.409 40 V HA 0.898 5.014 4.120 -0.006 0.000 0.291 40 V C 0.002 176.099 176.094 0.006 0.000 1.020 40 V CA -0.274 62.034 62.300 0.013 0.000 0.848 40 V CB 0.616 32.443 31.823 0.006 0.000 0.990 40 V HN 0.951 nan 8.190 nan 0.000 0.430 41 R N 1.732 122.224 120.500 -0.013 0.000 2.480 41 R HA 0.626 4.962 4.340 -0.006 0.000 0.306 41 R C 0.055 176.350 176.300 -0.008 0.000 0.958 41 R CA -0.546 55.516 56.100 -0.063 0.000 0.861 41 R CB 0.368 30.530 30.300 -0.230 0.000 1.171 41 R HN 0.826 nan 8.270 nan 0.000 0.445 42 D N 1.475 121.870 120.400 -0.008 0.000 2.686 42 D HA -0.239 4.397 4.640 -0.006 0.000 0.235 42 D C 0.838 177.155 176.300 0.028 0.000 1.160 42 D CA 2.290 56.294 54.000 0.007 0.000 0.645 42 D CB -1.306 39.502 40.800 0.014 0.000 1.039 42 D HN 2.003 nan 8.370 nan 0.000 0.423 43 A N -1.256 121.577 122.820 0.023 0.000 2.979 43 A HA -0.310 4.006 4.320 -0.006 0.000 0.260 43 A C 0.699 178.312 177.584 0.049 0.000 1.282 43 A CA 2.004 54.059 52.037 0.030 0.000 0.971 43 A CB -1.716 17.299 19.000 0.024 0.000 1.124 43 A HN 0.778 nan 8.150 nan 0.000 0.826 44 R N -0.940 119.599 120.500 0.066 0.000 2.795 44 R HA 0.641 4.978 4.340 -0.006 0.000 0.275 44 R C -1.500 174.858 176.300 0.098 0.000 0.981 44 R CA -0.830 55.327 56.100 0.095 0.000 0.917 44 R CB 0.842 31.223 30.300 0.135 0.000 1.202 44 R HN 0.038 nan 8.270 nan 0.000 0.469 45 D N 2.012 122.482 120.400 0.116 0.000 2.472 45 D HA -0.009 4.627 4.640 -0.006 0.000 0.248 45 D C -0.961 175.390 176.300 0.085 0.000 1.174 45 D CA 0.569 54.603 54.000 0.056 0.000 0.883 45 D CB 0.230 41.142 40.800 0.186 0.000 1.149 45 D HN 0.278 nan 8.370 nan 0.000 0.488 46 F N 3.966 123.706 119.950 -0.350 0.000 2.415 46 F HA 0.464 4.987 4.527 -0.006 0.000 0.348 46 F C -1.226 174.185 175.800 -0.648 0.000 1.119 46 F CA -1.220 56.583 58.000 -0.329 0.000 1.069 46 F CB 0.215 39.051 39.000 -0.274 0.000 1.124 46 F HN 0.074 nan 8.300 nan 0.000 0.472 47 F N 5.940 125.496 119.950 -0.656 0.000 2.577 47 F HA 0.616 5.139 4.527 -0.007 0.000 0.318 47 F C -0.539 174.675 175.800 -0.976 0.000 1.065 47 F CA -1.063 56.485 58.000 -0.753 0.000 0.929 47 F CB 1.729 40.489 39.000 -0.402 0.000 1.237 47 F HN 0.177 nan 8.300 nan 0.000 0.468 48 I N 2.192 122.369 120.570 -0.655 0.000 2.465 48 I HA 0.292 4.458 4.170 -0.006 0.000 0.291 48 I C -0.840 175.030 176.117 -0.412 0.000 1.014 48 I CA -0.756 60.183 61.300 -0.603 0.000 1.093 48 I CB 1.823 39.470 38.000 -0.589 0.000 1.267 48 I HN 0.522 nan 8.210 nan 0.000 0.431 49 N N 4.460 122.879 118.700 -0.470 0.000 2.424 49 N HA 0.250 4.986 4.740 -0.006 0.000 0.271 49 N C -1.332 174.043 175.510 -0.224 0.000 0.985 49 N CA -0.035 52.797 53.050 -0.364 0.000 0.921 49 N CB 1.952 40.103 38.487 -0.560 0.000 1.149 49 N HN 0.521 nan 8.380 nan 0.000 0.492 50 S N 2.322 117.953 115.700 -0.114 0.000 2.449 50 S HA 0.260 4.726 4.470 -0.006 0.000 0.310 50 S C -0.576 174.068 174.600 0.073 0.000 1.096 50 S CA -0.641 57.548 58.200 -0.019 0.000 1.095 50 S CB 0.768 63.943 63.200 -0.041 0.000 1.007 50 S HN 0.649 nan 8.310 nan 0.000 0.474 51 E N 5.007 125.311 120.200 0.173 0.000 2.197 51 E HA 0.662 5.008 4.350 -0.006 0.000 0.281 51 E C -0.392 176.428 176.600 0.365 0.000 0.995 51 E CA -0.456 56.118 56.400 0.290 0.000 0.808 51 E CB 0.812 30.713 29.700 0.335 0.000 1.093 51 E HN 0.773 nan 8.360 nan 0.000 0.394 52 M N 1.356 121.152 119.600 0.328 0.000 2.644 52 M HA 0.533 5.009 4.480 -0.006 0.000 0.273 52 M C -1.235 175.222 176.300 0.262 0.000 1.253 52 M CA -1.150 54.327 55.300 0.294 0.000 0.852 52 M CB 1.528 34.273 32.600 0.241 0.000 1.708 52 M HN 0.085 nan 8.290 nan 0.000 0.471 53 D N 2.248 122.780 120.400 0.220 0.000 2.506 53 D HA 0.159 4.795 4.640 -0.006 0.000 0.234 53 D C 1.385 177.811 176.300 0.210 0.000 1.143 53 D CA 1.057 55.172 54.000 0.191 0.000 0.871 53 D CB 1.004 41.919 40.800 0.191 0.000 1.190 53 D HN 0.815 nan 8.370 nan 0.000 0.459 54 E N 2.218 122.535 120.200 0.196 0.000 2.085 54 E HA -0.271 4.075 4.350 -0.006 0.000 0.194 54 E C 1.835 178.540 176.600 0.175 0.000 0.994 54 E CA 1.515 58.029 56.400 0.189 0.000 0.801 54 E CB -1.119 28.679 29.700 0.164 0.000 0.743 54 E HN 0.673 nan 8.360 nan 0.000 0.453 55 Y N 1.083 121.424 120.300 0.070 0.000 2.114 55 Y HA -0.095 4.454 4.550 -0.003 0.000 0.282 55 Y C 2.751 178.679 175.900 0.047 0.000 1.165 55 Y CA 2.130 60.255 58.100 0.042 0.000 1.148 55 Y CB -0.712 37.763 38.460 0.025 0.000 0.972 55 Y HN 0.289 nan 8.280 nan 0.000 0.504 56 A N 0.376 123.202 122.820 0.010 0.000 1.898 56 A HA -0.004 4.312 4.320 -0.006 0.000 0.216 56 A C 2.411 180.035 177.584 0.067 0.000 1.181 56 A CA 1.614 53.628 52.037 -0.038 0.000 0.620 56 A CB -1.468 17.615 19.000 0.138 0.000 0.819 56 A HN 0.618 nan 8.150 nan 0.000 0.442 57 A N 0.381 123.292 122.820 0.151 0.000 2.019 57 A HA -0.174 4.142 4.320 -0.006 0.000 0.219 57 A C 1.757 179.421 177.584 0.135 0.000 1.164 57 A CA 1.529 53.702 52.037 0.225 0.000 0.644 57 A CB -0.637 18.474 19.000 0.186 0.000 0.805 57 A HN 0.554 nan 8.150 nan 0.000 0.449 58 N N 0.872 119.570 118.700 -0.003 0.000 2.364 58 N HA -0.126 4.610 4.740 -0.006 0.000 0.183 58 N C 0.616 176.025 175.510 -0.169 0.000 1.022 58 N CA 1.346 54.355 53.050 -0.068 0.000 0.883 58 N CB -0.325 38.100 38.487 -0.103 0.000 0.965 58 N HN 0.493 nan 8.380 nan 0.000 0.438 59 D N -0.332 119.872 120.400 -0.327 0.000 2.312 59 D HA -0.018 4.619 4.640 -0.006 0.000 0.211 59 D C 0.117 175.975 176.300 -0.737 0.000 0.964 59 D CA 0.641 54.270 54.000 -0.618 0.000 0.877 59 D CB 0.122 40.359 40.800 -0.938 0.000 0.924 59 D HN 0.190 nan 8.370 nan 0.000 0.515 60 F N 0.493 120.417 119.950 -0.043 0.000 2.556 60 F HA 0.398 4.922 4.527 -0.006 0.000 0.327 60 F C 0.596 176.383 175.800 -0.021 0.000 1.059 60 F CA -1.164 56.821 58.000 -0.026 0.000 0.953 60 F CB 1.597 40.588 39.000 -0.016 0.000 1.227 60 F HN -0.363 nan 8.300 nan 0.000 0.478 61 K N -1.111 119.393 120.400 0.172 0.000 2.512 61 K HA 0.567 4.883 4.320 -0.006 0.000 0.263 61 K C -1.260 175.372 176.600 0.054 0.000 0.966 61 K CA -1.010 55.327 56.287 0.083 0.000 0.851 61 K CB 1.466 33.988 32.500 0.037 0.000 1.395 61 K HN 0.490 nan 8.250 nan 0.000 0.440 62 T N 0.859 115.422 114.554 0.015 0.000 2.933 62 T HA 0.241 4.587 4.350 -0.006 0.000 0.306 62 T C 1.236 175.910 174.700 -0.045 0.000 1.045 62 T CA 1.614 63.691 62.100 -0.038 0.000 1.143 62 T CB 0.318 69.145 68.868 -0.068 0.000 1.003 62 T HN 0.996 nan 8.240 nan 0.000 0.540 63 G N 2.835 111.591 108.800 -0.073 0.000 2.234 63 G HA2 -0.214 3.742 3.960 -0.006 0.000 0.235 63 G HA3 -0.214 3.742 3.960 -0.006 0.000 0.235 63 G C -0.094 174.785 174.900 -0.035 0.000 0.997 63 G CA -0.166 44.896 45.100 -0.064 0.000 0.623 63 G HN 0.696 nan 8.290 nan 0.000 0.514 64 D N 1.477 121.878 120.400 0.002 0.000 2.414 64 D HA 0.425 5.061 4.640 -0.006 0.000 0.242 64 D C 0.705 177.020 176.300 0.025 0.000 1.129 64 D CA 0.422 54.449 54.000 0.045 0.000 0.885 64 D CB 0.676 41.554 40.800 0.130 0.000 1.198 64 D HN 0.355 nan 8.370 nan 0.000 0.437 65 K N 1.997 122.421 120.400 0.040 0.000 2.258 65 K HA 0.484 4.801 4.320 -0.006 0.000 0.284 65 K C 0.112 176.787 176.600 0.125 0.000 1.051 65 K CA -0.386 55.906 56.287 0.008 0.000 0.923 65 K CB 0.841 33.292 32.500 -0.083 0.000 1.046 65 K HN 0.433 nan 8.250 nan 0.000 0.474 66 I N -1.521 119.098 120.570 0.082 0.000 3.264 66 I HA 0.791 4.958 4.170 -0.006 0.000 0.315 66 I C -1.098 175.093 176.117 0.123 0.000 1.154 66 I CA -1.381 59.987 61.300 0.113 0.000 0.962 66 I CB 2.231 40.218 38.000 -0.020 0.000 1.265 66 I HN 0.471 nan 8.210 nan 0.000 0.463 67 A N 2.050 124.947 122.820 0.128 0.000 2.355 67 A HA 0.848 5.164 4.320 -0.006 0.000 0.324 67 A C -0.966 176.688 177.584 0.117 0.000 1.117 67 A CA -0.658 51.469 52.037 0.149 0.000 0.785 67 A CB 1.706 20.805 19.000 0.164 0.000 1.254 67 A HN 0.541 nan 8.150 nan 0.000 0.453 68 V N 1.378 121.389 119.914 0.161 0.000 2.588 68 V HA 0.601 4.717 4.120 -0.006 0.000 0.304 68 V C -1.252 174.980 176.094 0.230 0.000 1.042 68 V CA -0.226 62.169 62.300 0.158 0.000 0.877 68 V CB 1.349 33.248 31.823 0.128 0.000 0.996 68 V HN 0.800 nan 8.190 nan 0.000 0.425 69 F N 4.748 124.742 119.950 0.074 0.000 3.034 69 F HA 0.666 5.189 4.527 -0.006 0.000 0.371 69 F C -0.084 175.725 175.800 0.014 0.000 1.233 69 F CA 0.114 58.146 58.000 0.054 0.000 1.134 69 F CB 1.397 40.416 39.000 0.031 0.000 1.495 69 F HN 0.620 nan 8.300 nan 0.000 0.563 70 S N 3.086 118.772 115.700 -0.023 0.000 2.643 70 S HA 0.820 5.287 4.470 -0.006 0.000 0.270 70 S C -1.321 173.193 174.600 -0.144 0.000 1.166 70 S CA -0.674 57.515 58.200 -0.018 0.000 0.815 70 S CB 1.617 64.856 63.200 0.064 0.000 1.139 70 S HN 0.921 nan 8.310 nan 0.000 0.472 71 V N -1.043 118.737 119.914 -0.224 0.000 2.495 71 V HA 0.850 4.967 4.120 -0.006 0.000 0.298 71 V C -2.816 173.142 176.094 -0.227 0.000 1.031 71 V CA -2.346 59.733 62.300 -0.369 0.000 0.871 71 V CB 1.232 32.616 31.823 -0.732 0.000 0.988 71 V HN 0.886 nan 8.190 nan 0.000 0.432 72 P HA 0.373 nan 4.420 nan 0.000 0.281 72 P C -0.381 176.893 177.300 -0.044 0.000 1.249 72 P CA -0.295 62.671 63.100 -0.225 0.000 0.810 72 P CB 1.309 32.733 31.700 -0.459 0.000 1.008 73 F N -1.451 118.411 119.950 -0.146 0.000 2.767 73 F HA 0.566 5.090 4.527 -0.006 0.000 0.323 73 F C -0.290 175.423 175.800 -0.146 0.000 1.091 73 F CA -0.434 57.574 58.000 0.012 0.000 1.192 73 F CB 0.385 39.492 39.000 0.179 0.000 1.056 73 F HN 0.103 nan 8.300 nan 0.000 0.571 74 D N -1.200 118.724 120.400 -0.794 0.000 2.639 74 D HA 0.321 4.957 4.640 -0.006 0.000 0.271 74 D C -2.045 173.993 176.300 -0.437 0.000 1.254 74 D CA -0.420 53.355 54.000 -0.375 0.000 0.810 74 D CB 1.778 42.399 40.800 -0.298 0.000 1.351 74 D HN 0.089 nan 8.370 nan 0.000 0.427 75 W N 1.177 122.563 121.300 0.143 0.000 3.127 75 W HA 0.377 5.034 4.660 -0.005 0.000 0.330 75 W C -0.607 175.971 176.519 0.098 0.000 1.187 75 W CA -0.652 56.771 57.345 0.131 0.000 1.198 75 W CB 1.982 31.501 29.460 0.098 0.000 1.408 75 W HN 0.272 nan 8.180 nan 0.000 0.529 76 N N 1.754 120.585 118.700 0.217 0.000 2.448 76 N HA 0.238 4.974 4.740 -0.006 0.000 0.279 76 N C -0.960 174.506 175.510 -0.075 0.000 1.025 76 N CA -0.232 52.906 53.050 0.146 0.000 0.898 76 N CB 1.070 39.700 38.487 0.238 0.000 1.303 76 N HN 0.353 nan 8.380 nan 0.000 0.495 77 Y N 2.576 122.971 120.300 0.158 0.000 2.531 77 Y HA 0.304 4.851 4.550 -0.006 0.000 0.249 77 Y C 1.746 177.691 175.900 0.075 0.000 1.168 77 Y CA -0.118 58.049 58.100 0.112 0.000 1.226 77 Y CB 0.568 39.078 38.460 0.084 0.000 1.177 77 Y HN 0.459 nan 8.280 nan 0.000 0.527 78 L N -0.885 120.441 121.223 0.172 0.000 2.275 78 L HA -0.096 4.240 4.340 -0.006 0.000 0.215 78 L C 1.222 178.134 176.870 0.071 0.000 1.119 78 L CA 0.721 55.625 54.840 0.107 0.000 0.790 78 L CB -0.131 41.973 42.059 0.075 0.000 0.919 78 L HN 0.046 nan 8.230 nan 0.000 0.443 79 S N 0.563 116.299 115.700 0.059 0.000 2.489 79 S HA 0.179 4.645 4.470 -0.006 0.000 0.277 79 S C 0.128 174.760 174.600 0.054 0.000 1.230 79 S CA -0.680 57.536 58.200 0.027 0.000 1.053 79 S CB 0.411 63.599 63.200 -0.019 0.000 0.955 79 S HN 0.092 nan 8.310 nan 0.000 0.488 80 K N 3.154 123.579 120.400 0.042 0.000 2.472 80 K HA 0.224 4.540 4.320 -0.006 0.000 0.280 80 K C 1.296 177.934 176.600 0.064 0.000 1.028 80 K CA 0.765 57.083 56.287 0.052 0.000 1.045 80 K CB 0.047 32.568 32.500 0.035 0.000 0.902 80 K HN 0.980 nan 8.250 nan 0.000 0.478 81 G N 2.646 111.496 108.800 0.082 0.000 2.168 81 G HA2 -0.328 3.628 3.960 -0.006 0.000 0.257 81 G HA3 -0.328 3.628 3.960 -0.006 0.000 0.257 81 G C -0.320 174.657 174.900 0.128 0.000 0.997 81 G CA 0.559 45.715 45.100 0.093 0.000 0.708 81 G HN 0.565 nan 8.290 nan 0.000 0.520 82 K N -1.368 119.114 120.400 0.138 0.000 2.512 82 K HA 0.737 5.053 4.320 -0.006 0.000 0.263 82 K C -1.321 175.364 176.600 0.141 0.000 0.966 82 K CA -0.851 55.547 56.287 0.186 0.000 0.851 82 K CB 3.317 35.915 32.500 0.164 0.000 1.395 82 K HN 0.444 nan 8.250 nan 0.000 0.440 83 V N 1.168 121.188 119.914 0.176 0.000 2.623 83 V HA 0.480 4.597 4.120 -0.006 0.000 0.304 83 V C -1.539 174.651 176.094 0.161 0.000 1.054 83 V CA -0.096 62.211 62.300 0.013 0.000 0.882 83 V CB 2.049 33.819 31.823 -0.089 0.000 1.002 83 V HN 0.793 nan 8.190 nan 0.000 0.424 84 T N 6.392 120.948 114.554 0.003 0.000 2.807 84 T HA 0.788 5.134 4.350 -0.006 0.000 0.279 84 T C -0.179 174.397 174.700 -0.206 0.000 0.993 84 T CA 0.087 62.108 62.100 -0.133 0.000 0.970 84 T CB 1.487 70.165 68.868 -0.316 0.000 0.950 84 T HN 1.163 nan 8.240 nan 0.000 0.441 85 A N 3.108 125.760 122.820 -0.280 0.000 2.317 85 A HA 0.740 5.057 4.320 -0.006 0.000 0.327 85 A C -1.321 175.844 177.584 -0.699 0.000 1.178 85 A CA -0.601 51.217 52.037 -0.365 0.000 0.817 85 A CB 0.387 19.403 19.000 0.026 0.000 1.189 85 A HN 0.805 nan 8.150 nan 0.000 0.489 86 Y N 1.324 121.219 120.300 -0.675 0.000 2.328 86 Y HA 0.549 5.095 4.550 -0.007 0.000 0.337 86 Y C 1.155 176.495 175.900 -0.933 0.000 1.008 86 Y CA 0.069 57.693 58.100 -0.794 0.000 1.129 86 Y CB 1.929 39.773 38.460 -1.027 0.000 1.185 86 Y HN 0.818 nan 8.280 nan 0.000 0.476 87 T N -1.320 113.024 114.554 -0.350 0.000 2.804 87 T HA 0.653 4.999 4.350 -0.006 0.000 0.290 87 T C -1.587 173.188 174.700 0.124 0.000 1.099 87 T CA -1.006 61.070 62.100 -0.039 0.000 1.011 87 T CB 1.360 70.240 68.868 0.020 0.000 1.291 87 T HN 0.281 nan 8.240 nan 0.000 0.523 88 Y N 0.131 120.670 120.300 0.398 0.000 2.393 88 Y HA 0.593 5.140 4.550 -0.005 0.000 0.341 88 Y C 1.438 177.492 175.900 0.256 0.000 0.988 88 Y CA 0.381 58.692 58.100 0.352 0.000 1.078 88 Y CB 1.525 40.219 38.460 0.389 0.000 1.203 88 Y HN 1.320 nan 8.280 nan 0.000 0.453 89 G N 2.049 111.067 108.800 0.364 0.000 2.661 89 G HA2 -0.105 3.851 3.960 -0.006 0.000 0.327 89 G HA3 -0.105 3.851 3.960 -0.006 0.000 0.327 89 G C 1.118 176.107 174.900 0.147 0.000 1.320 89 G CA 0.705 45.945 45.100 0.234 0.000 0.997 89 G HN 1.985 nan 8.290 nan 0.000 0.543 90 G N -2.149 106.735 108.800 0.139 0.000 2.179 90 G HA2 -0.052 3.905 3.960 -0.006 0.000 0.257 90 G HA3 -0.052 3.905 3.960 -0.006 0.000 0.257 90 G C 0.228 175.176 174.900 0.079 0.000 1.010 90 G CA 0.836 46.007 45.100 0.118 0.000 0.736 90 G HN 1.461 nan 8.290 nan 0.000 0.513 91 I N 1.573 122.154 120.570 0.019 0.000 2.378 91 I HA 0.589 4.755 4.170 -0.006 0.000 0.291 91 I C 0.600 176.744 176.117 0.046 0.000 0.992 91 I CA -0.280 60.965 61.300 -0.092 0.000 1.154 91 I CB 1.112 38.838 38.000 -0.456 0.000 1.315 91 I HN 0.299 nan 8.210 nan 0.000 0.448 92 T N 3.600 118.214 114.554 0.099 0.000 2.906 92 T HA 0.634 4.980 4.350 -0.006 0.000 0.295 92 T C -2.966 171.880 174.700 0.242 0.000 1.061 92 T CA -2.305 59.921 62.100 0.210 0.000 1.000 92 T CB 2.109 71.056 68.868 0.131 0.000 1.103 92 T HN 0.129 nan 8.240 nan 0.000 0.486 93 P HA 0.116 nan 4.420 nan 0.000 0.267 93 P C -0.786 176.619 177.300 0.176 0.000 1.200 93 P CA -0.314 62.928 63.100 0.236 0.000 0.772 93 P CB 0.030 31.814 31.700 0.141 0.000 0.855 94 Y N 3.190 123.539 120.300 0.082 0.000 2.712 94 Y HA 0.191 4.737 4.550 -0.006 0.000 0.333 94 Y C 0.313 176.241 175.900 0.047 0.000 1.225 94 Y CA 0.645 58.779 58.100 0.056 0.000 1.499 94 Y CB 0.280 38.764 38.460 0.041 0.000 1.288 94 Y HN 0.361 nan 8.280 nan 0.000 0.575 101 K N 1.627 122.025 120.400 -0.003 0.000 2.513 101 K HA 0.407 4.723 4.320 -0.006 0.000 0.251 101 K C -0.819 175.775 176.600 -0.011 0.000 0.939 101 K CA -0.608 55.680 56.287 0.001 0.000 0.793 101 K CB 2.519 35.022 32.500 0.005 0.000 1.241 101 K HN 0.479 nan 8.250 nan 0.000 0.431 102 N N 2.049 120.746 118.700 -0.005 0.000 2.524 102 N HA 0.404 5.140 4.740 -0.006 0.000 0.283 102 N C -0.373 175.127 175.510 -0.015 0.000 1.142 102 N CA -0.373 52.661 53.050 -0.026 0.000 0.984 102 N CB 1.047 39.529 38.487 -0.008 0.000 1.155 102 N HN 0.314 nan 8.380 nan 0.000 0.467 103 I N 2.769 123.317 120.570 -0.036 0.000 2.355 103 I HA 0.306 4.472 4.170 -0.006 0.000 0.288 103 I C -2.073 174.031 176.117 -0.022 0.000 0.999 103 I CA -2.254 59.035 61.300 -0.018 0.000 1.163 103 I CB 1.609 39.592 38.000 -0.029 0.000 1.316 103 I HN 0.284 nan 8.210 nan 0.000 0.454 104 P HA 0.085 nan 4.420 nan 0.000 0.268 104 P C -0.714 176.599 177.300 0.021 0.000 1.204 104 P CA 0.029 63.134 63.100 0.010 0.000 0.768 104 P CB 1.302 33.015 31.700 0.022 0.000 0.842 105 V N 4.175 124.070 119.914 -0.031 0.000 2.604 105 V HA 0.334 4.451 4.120 -0.006 0.000 0.305 105 V C 0.203 176.255 176.094 -0.070 0.000 1.043 105 V CA -0.640 61.644 62.300 -0.027 0.000 0.888 105 V CB 1.679 33.463 31.823 -0.064 0.000 0.995 105 V HN 0.499 nan 8.190 nan 0.000 0.429 106 N N 3.127 121.796 118.700 -0.050 0.000 2.392 106 N HA 0.712 5.449 4.740 -0.006 0.000 0.283 106 N C -1.375 173.941 175.510 -0.322 0.000 1.003 106 N CA -0.551 52.332 53.050 -0.279 0.000 0.892 106 N CB 2.147 40.536 38.487 -0.164 0.000 1.193 106 N HN 0.514 nan 8.380 nan 0.000 0.487 107 L N 2.711 123.592 121.223 -0.569 0.000 2.385 107 L HA 0.600 4.936 4.340 -0.006 0.000 0.273 107 L C -1.769 174.798 176.870 -0.505 0.000 0.990 107 L CA -0.534 54.101 54.840 -0.341 0.000 0.821 107 L CB 1.121 43.051 42.059 -0.214 0.000 1.279 107 L HN 0.571 nan 8.230 nan 0.000 0.412 108 W N 7.198 128.442 121.300 -0.093 0.000 2.619 108 W HA 0.523 5.180 4.660 -0.005 0.000 0.327 108 W C -1.022 175.421 176.519 -0.126 0.000 1.027 108 W CA -0.621 56.670 57.345 -0.089 0.000 1.233 108 W CB 1.956 31.381 29.460 -0.060 0.000 1.370 108 W HN 0.351 nan 8.180 nan 0.000 0.453 109 I N 4.661 125.261 120.570 0.050 0.000 2.382 109 I HA 0.132 4.299 4.170 -0.006 0.000 0.286 109 I C 0.371 176.512 176.117 0.040 0.000 1.002 109 I CA -0.642 60.637 61.300 -0.035 0.000 1.135 109 I CB 1.127 39.069 38.000 -0.097 0.000 1.288 109 I HN 0.418 nan 8.210 nan 0.000 0.448 110 N N 5.216 123.934 118.700 0.029 0.000 2.727 110 N HA -0.204 4.532 4.740 -0.006 0.000 0.249 110 N C 0.934 176.481 175.510 0.063 0.000 1.048 110 N CA 1.282 54.363 53.050 0.052 0.000 0.714 110 N CB -0.635 37.903 38.487 0.085 0.000 0.959 110 N HN 1.187 nan 8.380 nan 0.000 0.544 111 G N -0.870 107.980 108.800 0.084 0.000 2.225 111 G HA2 -0.353 3.603 3.960 -0.006 0.000 0.254 111 G HA3 -0.353 3.603 3.960 -0.006 0.000 0.254 111 G C 0.036 175.047 174.900 0.185 0.000 0.988 111 G CA 0.817 45.978 45.100 0.101 0.000 0.625 111 G HN 0.615 nan 8.290 nan 0.000 0.527 112 K N 1.002 121.501 120.400 0.164 0.000 2.213 112 K HA 0.523 4.839 4.320 -0.006 0.000 0.270 112 K C 0.398 177.048 176.600 0.084 0.000 1.002 112 K CA -0.616 55.750 56.287 0.132 0.000 0.868 112 K CB 0.743 33.283 32.500 0.066 0.000 1.093 112 K HN 0.275 nan 8.250 nan 0.000 0.454 113 Q N 4.606 124.414 119.800 0.012 0.000 2.332 113 Q HA 0.126 4.463 4.340 -0.006 0.000 0.263 113 Q C -0.709 175.137 176.000 -0.257 0.000 0.979 113 Q CA -0.187 55.391 55.803 -0.375 0.000 0.885 113 Q CB 0.605 29.071 28.738 -0.454 0.000 1.218 113 Q HN 0.472 nan 8.270 nan 0.000 0.405 114 I N 2.509 122.886 120.570 -0.321 0.000 2.465 114 I HA 0.168 4.334 4.170 -0.006 0.000 0.291 114 I C 0.052 176.060 176.117 -0.180 0.000 1.014 114 I CA -0.447 60.739 61.300 -0.190 0.000 1.093 114 I CB 1.441 39.324 38.000 -0.196 0.000 1.267 114 I HN 0.576 nan 8.210 nan 0.000 0.431 115 S N 4.889 120.537 115.700 -0.086 0.000 2.549 115 S HA 0.446 4.913 4.470 -0.006 0.000 0.279 115 S C -0.433 174.177 174.600 0.016 0.000 1.321 115 S CA -0.253 57.912 58.200 -0.059 0.000 1.054 115 S CB 0.407 63.592 63.200 -0.026 0.000 0.899 115 S HN 0.350 nan 8.310 nan 0.000 0.497 116 V N 7.899 127.807 119.914 -0.010 0.000 2.444 116 V HA 0.444 4.560 4.120 -0.006 0.000 0.294 116 V C -1.922 174.144 176.094 -0.046 0.000 1.022 116 V CA -1.719 60.589 62.300 0.014 0.000 0.850 116 V CB 1.530 33.338 31.823 -0.025 0.000 0.992 116 V HN 0.865 nan 8.190 nan 0.000 0.426 117 P HA -0.017 nan 4.420 nan 0.000 0.265 117 P C 0.665 177.907 177.300 -0.098 0.000 1.187 117 P CA 0.045 63.130 63.100 -0.026 0.000 0.766 117 P CB 0.445 32.111 31.700 -0.057 0.000 0.820 118 Y N 2.584 122.830 120.300 -0.089 0.000 2.139 118 Y HA -0.304 4.242 4.550 -0.007 0.000 0.282 118 Y C 1.456 177.301 175.900 -0.092 0.000 1.179 118 Y CA 1.897 59.947 58.100 -0.083 0.000 1.161 118 Y CB -1.472 36.952 38.460 -0.059 0.000 0.970 118 Y HN 0.317 nan 8.280 nan 0.000 0.511 119 N N 0.322 118.332 118.700 -1.150 0.000 2.313 119 N HA -0.034 4.703 4.740 -0.006 0.000 0.207 119 N C 0.889 176.112 175.510 -0.478 0.000 1.141 119 N CA 0.669 53.232 53.050 -0.813 0.000 0.830 119 N CB -0.042 37.812 38.487 -1.054 0.000 1.008 119 N HN 0.532 nan 8.380 nan 0.000 0.481 120 E N 0.549 120.483 120.200 -0.443 0.000 2.051 120 E HA 0.052 4.399 4.350 -0.006 0.000 0.192 120 E C -0.064 176.318 176.600 -0.362 0.000 0.991 120 E CA 1.045 57.162 56.400 -0.472 0.000 0.799 120 E CB 0.140 29.400 29.700 -0.734 0.000 0.748 120 E HN 0.308 nan 8.360 nan 0.000 0.449 121 I N 0.852 121.251 120.570 -0.285 0.000 2.418 121 I HA 0.304 4.471 4.170 -0.006 0.000 0.287 121 I C -0.416 175.624 176.117 -0.129 0.000 1.008 121 I CA -0.428 60.765 61.300 -0.178 0.000 1.104 121 I CB 1.057 38.970 38.000 -0.146 0.000 1.264 121 I HN 0.067 nan 8.210 nan 0.000 0.438 122 S N 3.774 119.413 115.700 -0.102 0.000 2.638 122 S HA 0.838 5.304 4.470 -0.006 0.000 0.274 122 S C -0.678 173.881 174.600 -0.068 0.000 1.157 122 S CA -0.677 57.477 58.200 -0.076 0.000 0.826 122 S CB 3.002 66.156 63.200 -0.077 0.000 1.139 122 S HN 0.624 nan 8.310 nan 0.000 0.474 123 T N 0.368 114.891 114.554 -0.051 0.000 2.942 123 T HA 0.447 4.794 4.350 -0.006 0.000 0.327 123 T C -1.018 173.667 174.700 -0.024 0.000 1.360 123 T CA -0.457 61.611 62.100 -0.052 0.000 1.055 123 T CB 1.136 69.961 68.868 -0.073 0.000 1.261 123 T HN 0.851 nan 8.240 nan 0.000 0.485 124 N N 2.230 120.923 118.700 -0.011 0.000 2.235 124 N HA 0.172 4.908 4.740 -0.006 0.000 0.209 124 N C -0.155 175.353 175.510 -0.003 0.000 1.122 124 N CA -0.380 52.669 53.050 -0.002 0.000 0.845 124 N CB 0.119 38.611 38.487 0.009 0.000 1.004 124 N HN 0.495 nan 8.380 nan 0.000 0.499 125 K N -0.450 119.947 120.400 -0.004 0.000 2.110 125 K HA 0.308 4.624 4.320 -0.006 0.000 0.263 125 K C 0.297 176.899 176.600 0.003 0.000 0.975 125 K CA -0.463 55.824 56.287 -0.001 0.000 0.895 125 K CB 1.417 33.923 32.500 0.009 0.000 1.060 125 K HN -0.142 nan 8.250 nan 0.000 0.448 126 T N 0.314 114.867 114.554 -0.002 0.000 3.009 126 T HA -0.016 4.331 4.350 -0.006 0.000 0.258 126 T C 0.336 175.050 174.700 0.023 0.000 1.063 126 T CA 0.917 63.020 62.100 0.005 0.000 1.139 126 T CB 0.253 69.115 68.868 -0.010 0.000 0.890 126 T HN 0.498 nan 8.240 nan 0.000 0.471 127 T N 2.071 116.640 114.554 0.024 0.000 2.833 127 T HA 0.601 4.947 4.350 -0.006 0.000 0.297 127 T C -1.182 173.547 174.700 0.049 0.000 1.015 127 T CA -0.367 61.756 62.100 0.038 0.000 0.963 127 T CB 1.834 70.719 68.868 0.027 0.000 0.955 127 T HN -0.004 nan 8.240 nan 0.000 0.449 128 V N 4.733 124.690 119.914 0.073 0.000 2.604 128 V HA 0.742 4.858 4.120 -0.006 0.000 0.305 128 V C 0.335 176.485 176.094 0.094 0.000 1.043 128 V CA -0.592 61.748 62.300 0.066 0.000 0.888 128 V CB 2.016 33.870 31.823 0.052 0.000 0.995 128 V HN 1.015 nan 8.190 nan 0.000 0.429 129 T N 3.901 118.489 114.554 0.056 0.000 2.899 129 T HA 0.503 4.849 4.350 -0.006 0.000 0.295 129 T C 1.264 176.041 174.700 0.127 0.000 1.033 129 T CA 0.161 62.292 62.100 0.053 0.000 1.084 129 T CB 1.536 70.442 68.868 0.062 0.000 0.979 129 T HN 1.232 nan 8.240 nan 0.000 0.532 130 A N 0.998 123.883 122.820 0.109 0.000 1.972 130 A HA -0.103 4.214 4.320 -0.006 0.000 0.219 130 A C 2.405 180.308 177.584 0.533 0.000 1.169 130 A CA 1.766 53.970 52.037 0.279 0.000 0.635 130 A CB -1.039 17.964 19.000 0.006 0.000 0.810 130 A HN 1.007 nan 8.150 nan 0.000 0.446 131 Q N -0.242 119.720 119.800 0.271 0.000 2.061 131 Q HA -0.268 4.068 4.340 -0.006 0.000 0.204 131 Q C 2.082 178.036 176.000 -0.076 0.000 0.984 131 Q CA 2.044 57.755 55.803 -0.153 0.000 0.846 131 Q CB -0.236 28.261 28.738 -0.401 0.000 0.902 131 Q HN 0.799 nan 8.270 nan 0.000 0.421 132 E N 0.085 120.257 120.200 -0.047 0.000 2.070 132 E HA -0.225 4.121 4.350 -0.006 0.000 0.197 132 E C 1.984 178.464 176.600 -0.199 0.000 1.004 132 E CA 1.650 57.832 56.400 -0.362 0.000 0.805 132 E CB -0.213 29.061 29.700 -0.711 0.000 0.744 132 E HN 0.518 nan 8.360 nan 0.000 0.451 133 I N 0.970 121.564 120.570 0.039 0.000 2.226 133 I HA -0.238 3.929 4.170 -0.006 0.000 0.245 133 I C 2.375 178.614 176.117 0.204 0.000 1.100 133 I CA 1.377 62.768 61.300 0.152 0.000 1.374 133 I CB -0.397 37.830 38.000 0.378 0.000 1.057 133 I HN 0.212 nan 8.210 nan 0.000 0.413 134 D N 1.242 121.843 120.400 0.335 0.000 2.123 134 D HA -0.170 4.466 4.640 -0.006 0.000 0.196 134 D C 2.244 178.635 176.300 0.152 0.000 0.992 134 D CA 1.456 55.611 54.000 0.258 0.000 0.833 134 D CB -0.086 40.802 40.800 0.147 0.000 0.954 134 D HN 0.231 nan 8.370 nan 0.000 0.455 135 L N -0.102 121.213 121.223 0.153 0.000 2.046 135 L HA -0.129 4.207 4.340 -0.006 0.000 0.208 135 L C 2.576 179.570 176.870 0.207 0.000 1.077 135 L CA 1.151 56.127 54.840 0.226 0.000 0.747 135 L CB -0.314 41.917 42.059 0.286 0.000 0.896 135 L HN 0.001 nan 8.230 nan 0.000 0.432 136 K N -0.487 120.008 120.400 0.158 0.000 2.057 136 K HA -0.123 4.193 4.320 -0.006 0.000 0.206 136 K C 2.053 178.745 176.600 0.153 0.000 1.050 136 K CA 1.069 57.436 56.287 0.134 0.000 0.935 136 K CB -0.185 32.341 32.500 0.042 0.000 0.715 136 K HN 0.080 nan 8.250 nan 0.000 0.439 137 V N 1.571 121.570 119.914 0.141 0.000 2.261 137 V HA -0.249 3.868 4.120 -0.006 0.000 0.246 137 V C 2.233 178.425 176.094 0.164 0.000 1.047 137 V CA 1.688 64.101 62.300 0.188 0.000 1.015 137 V CB -0.431 31.465 31.823 0.122 0.000 0.642 137 V HN 0.291 nan 8.190 nan 0.000 0.446 138 R N 0.059 120.597 120.500 0.064 0.000 2.096 138 R HA -0.187 4.149 4.340 -0.006 0.000 0.235 138 R C 2.408 178.727 176.300 0.032 0.000 1.127 138 R CA 1.542 57.618 56.100 -0.040 0.000 0.968 138 R CB -0.416 29.780 30.300 -0.174 0.000 0.861 138 R HN 0.492 nan 8.270 nan 0.000 0.440 139 K N 0.725 121.204 120.400 0.133 0.000 2.032 139 K HA -0.213 4.104 4.320 -0.006 0.000 0.209 139 K C 2.008 178.694 176.600 0.144 0.000 1.048 139 K CA 1.631 58.009 56.287 0.152 0.000 0.927 139 K CB -0.254 32.351 32.500 0.174 0.000 0.712 139 K HN 0.082 nan 8.250 nan 0.000 0.441 140 F N 1.822 121.790 119.950 0.029 0.000 2.102 140 F HA -0.132 4.391 4.527 -0.007 0.000 0.298 140 F C 1.662 177.477 175.800 0.026 0.000 1.105 140 F CA 1.355 59.366 58.000 0.018 0.000 1.239 140 F CB -0.486 38.523 39.000 0.015 0.000 0.991 140 F HN -0.025 nan 8.300 nan 0.000 0.474 141 L N 0.037 120.985 121.223 -0.458 0.000 2.131 141 L HA -0.204 4.132 4.340 -0.006 0.000 0.210 141 L C 2.557 179.251 176.870 -0.293 0.000 1.092 141 L CA 1.217 55.739 54.840 -0.531 0.000 0.759 141 L CB -0.670 41.174 42.059 -0.359 0.000 0.903 141 L HN 0.232 nan 8.230 nan 0.000 0.435 142 I N -0.176 120.284 120.570 -0.183 0.000 2.233 142 I HA -0.226 3.940 4.170 -0.006 0.000 0.243 142 I C 2.757 178.839 176.117 -0.058 0.000 1.093 142 I CA 1.134 62.381 61.300 -0.088 0.000 1.380 142 I CB -0.379 37.634 38.000 0.022 0.000 1.067 142 I HN 0.175 nan 8.210 nan 0.000 0.413 143 A N -0.268 122.520 122.820 -0.053 0.000 1.968 143 A HA -0.135 4.181 4.320 -0.006 0.000 0.217 143 A C 2.154 179.680 177.584 -0.097 0.000 1.169 143 A CA 1.239 53.257 52.037 -0.032 0.000 0.638 143 A CB -0.111 18.907 19.000 0.030 0.000 0.812 143 A HN 0.394 nan 8.150 nan 0.000 0.446 144 Q N -1.686 117.978 119.800 -0.227 0.000 2.316 144 Q HA 0.126 4.463 4.340 -0.006 0.000 0.235 144 Q C 0.023 175.627 176.000 -0.659 0.000 0.863 144 Q CA 0.446 56.012 55.803 -0.396 0.000 0.939 144 Q CB 0.483 28.986 28.738 -0.391 0.000 1.108 144 Q HN 0.796 nan 8.270 nan 0.000 0.522 145 H N 0.605 119.552 119.070 -0.205 0.000 2.637 145 H HA 0.201 4.753 4.556 -0.006 0.000 0.245 145 H C -0.231 175.127 175.328 0.049 0.000 1.190 145 H CA -0.145 55.842 56.048 -0.101 0.000 0.934 145 H CB 0.902 30.543 29.762 -0.202 0.000 1.950 145 H HN 0.038 nan 8.280 nan 0.000 0.614 146 Q N -0.318 119.521 119.800 0.064 0.000 2.461 146 Q HA -0.214 4.122 4.340 -0.006 0.000 0.264 146 Q C 0.088 176.174 176.000 0.144 0.000 1.085 146 Q CA 0.264 56.107 55.803 0.067 0.000 1.006 146 Q CB -1.947 26.790 28.738 -0.002 0.000 1.437 146 Q HN 0.336 nan 8.270 nan 0.000 0.514 147 L N -0.016 121.262 121.223 0.093 0.000 2.462 147 L HA 0.103 4.440 4.340 -0.006 0.000 0.272 147 L C 0.458 177.258 176.870 -0.117 0.000 1.166 147 L CA 0.809 55.610 54.840 -0.066 0.000 0.880 147 L CB -0.407 41.359 42.059 -0.490 0.000 1.142 147 L HN 0.438 nan 8.230 nan 0.000 0.473 148 Y N 1.353 121.767 120.300 0.190 0.000 4.881 148 Y HA -0.324 4.222 4.550 -0.007 0.000 0.241 148 Y C 1.108 177.058 175.900 0.083 0.000 0.985 148 Y CA 0.351 58.515 58.100 0.108 0.000 1.976 148 Y CB -2.042 36.443 38.460 0.042 0.000 1.528 148 Y HN 0.783 nan 8.280 nan 0.000 0.581 149 S N 1.313 117.119 115.700 0.177 0.000 2.585 149 S HA 0.442 4.908 4.470 -0.006 0.000 0.273 149 S C 0.530 175.172 174.600 0.070 0.000 1.339 149 S CA -0.338 57.919 58.200 0.096 0.000 1.028 149 S CB 1.645 64.867 63.200 0.036 0.000 0.906 149 S HN 0.506 nan 8.310 nan 0.000 0.528 150 S N 1.166 116.898 115.700 0.053 0.000 2.562 150 S HA 0.505 4.971 4.470 -0.006 0.000 0.281 150 S C 1.262 175.867 174.600 0.008 0.000 1.333 150 S CA -0.258 57.964 58.200 0.037 0.000 1.052 150 S CB -0.095 63.123 63.200 0.030 0.000 0.884 150 S HN 2.405 nan 8.310 nan 0.000 0.506 151 G N 0.757 109.557 108.800 0.000 0.000 2.136 151 G HA2 -0.250 3.707 3.960 -0.006 0.000 0.242 151 G HA3 -0.250 3.707 3.960 -0.006 0.000 0.242 151 G C 0.077 174.938 174.900 -0.067 0.000 0.989 151 G CA 0.203 45.288 45.100 -0.024 0.000 0.682 151 G HN 1.357 nan 8.290 nan 0.000 0.522 152 S N -0.172 115.481 115.700 -0.078 0.000 2.508 152 S HA 0.645 5.112 4.470 -0.006 0.000 0.284 152 S C 1.529 176.036 174.600 -0.156 0.000 1.192 152 S CA 0.707 58.783 58.200 -0.208 0.000 1.070 152 S CB 1.373 64.444 63.200 -0.216 0.000 1.004 152 S HN 1.310 nan 8.310 nan 0.000 0.493 153 S N 3.875 119.437 115.700 -0.230 0.000 2.558 153 S HA 0.172 4.638 4.470 -0.006 0.000 0.217 153 S C 0.091 174.704 174.600 0.021 0.000 0.975 153 S CA -0.237 57.914 58.200 -0.080 0.000 0.912 153 S CB -0.456 62.712 63.200 -0.054 0.000 0.776 153 S HN 0.697 nan 8.310 nan 0.000 0.526 154 Y N 3.532 123.851 120.300 0.033 0.000 2.702 154 Y HA 0.244 4.791 4.550 -0.006 0.000 0.336 154 Y C 1.490 177.256 175.900 -0.224 0.000 1.235 154 Y CA -0.626 57.452 58.100 -0.037 0.000 1.492 154 Y CB 0.378 38.922 38.460 0.140 0.000 1.308 154 Y HN 0.417 nan 8.280 nan 0.000 0.589 155 K N -0.861 119.290 120.400 -0.414 0.000 2.585 155 K HA 0.363 4.679 4.320 -0.006 0.000 0.210 155 K C -0.405 175.520 176.600 -1.125 0.000 1.294 155 K CA 0.082 55.948 56.287 -0.701 0.000 1.025 155 K CB 0.478 32.832 32.500 -0.244 0.000 1.076 155 K HN 0.480 nan 8.250 nan 0.000 0.613 156 S N -0.799 114.246 115.700 -1.092 0.000 2.615 156 S HA 0.857 5.324 4.470 -0.006 0.000 0.269 156 S C -0.436 174.072 174.600 -0.154 0.000 1.161 156 S CA -0.270 57.606 58.200 -0.541 0.000 0.817 156 S CB 2.006 65.083 63.200 -0.205 0.000 1.131 156 S HN 0.501 nan 8.310 nan 0.000 0.467 157 G N 0.227 109.120 108.800 0.154 0.000 2.316 157 G HA2 0.603 4.560 3.960 -0.006 0.000 0.296 157 G HA3 0.603 4.560 3.960 -0.006 0.000 0.296 157 G C -1.887 173.131 174.900 0.196 0.000 1.399 157 G CA -0.475 44.730 45.100 0.175 0.000 0.833 157 G HN 1.330 nan 8.290 nan 0.000 0.565 158 R N -1.234 119.346 120.500 0.134 0.000 2.664 158 R HA 0.696 5.033 4.340 -0.006 0.000 0.266 158 R C -2.179 174.189 176.300 0.113 0.000 1.046 158 R CA -1.038 55.144 56.100 0.136 0.000 0.885 158 R CB 1.624 31.983 30.300 0.098 0.000 1.254 158 R HN 1.175 nan 8.270 nan 0.000 0.465 159 L N 1.924 123.233 121.223 0.144 0.000 2.305 159 L HA 0.571 4.907 4.340 -0.006 0.000 0.284 159 L C -1.473 175.426 176.870 0.048 0.000 1.013 159 L CA -0.554 54.335 54.840 0.082 0.000 0.819 159 L CB 2.023 44.163 42.059 0.136 0.000 1.227 159 L HN 0.549 nan 8.230 nan 0.000 0.417 160 V N 5.643 125.542 119.914 -0.024 0.000 2.448 160 V HA 0.425 4.541 4.120 -0.006 0.000 0.295 160 V C -0.474 175.569 176.094 -0.086 0.000 1.025 160 V CA -0.358 61.957 62.300 0.024 0.000 0.859 160 V CB 1.353 33.209 31.823 0.054 0.000 0.988 160 V HN 0.529 nan 8.190 nan 0.000 0.431 161 F N 3.179 123.138 119.950 0.014 0.000 2.404 161 F HA 0.313 4.836 4.527 -0.006 0.000 0.359 161 F C 0.619 176.340 175.800 -0.131 0.000 1.134 161 F CA -0.318 57.616 58.000 -0.112 0.000 1.160 161 F CB 0.132 38.996 39.000 -0.226 0.000 1.186 161 F HN 0.558 nan 8.300 nan 0.000 0.526 162 H N 2.617 121.565 119.070 -0.204 0.000 3.008 162 H HA 0.237 4.790 4.556 -0.004 0.000 0.268 162 H C 0.411 175.640 175.328 -0.164 0.000 1.323 162 H CA -0.078 55.816 56.048 -0.256 0.000 1.401 162 H CB 0.108 29.454 29.762 -0.693 0.000 1.556 162 H HN 0.587 nan 8.280 nan 0.000 0.502 170 Y N 2.187 122.552 120.300 0.108 0.000 2.411 170 Y HA 0.316 4.861 4.550 -0.008 0.000 0.333 170 Y C 0.066 176.058 175.900 0.154 0.000 1.186 170 Y CA 1.097 59.236 58.100 0.065 0.000 1.381 170 Y CB 0.839 39.325 38.460 0.044 0.000 1.273 170 Y HN 0.658 nan 8.280 nan 0.000 0.546 171 S N 4.106 119.525 115.700 -0.468 0.000 2.588 171 S HA 0.664 5.130 4.470 -0.006 0.000 0.269 171 S C -1.545 172.792 174.600 -0.439 0.000 1.157 171 S CA -1.033 57.051 58.200 -0.194 0.000 0.824 171 S CB 1.208 64.380 63.200 -0.047 0.000 1.126 171 S HN 0.490 nan 8.310 nan 0.000 0.464 172 F N 0.952 120.967 119.950 0.109 0.000 2.532 172 F HA 0.460 4.984 4.527 -0.003 0.000 0.321 172 F C 0.027 175.877 175.800 0.084 0.000 1.089 172 F CA -0.727 57.331 58.000 0.097 0.000 0.926 172 F CB 1.746 40.895 39.000 0.249 0.000 1.168 172 F HN 0.663 nan 8.300 nan 0.000 0.459 173 D N 3.623 124.191 120.400 0.280 0.000 2.316 173 D HA 0.185 4.821 4.640 -0.006 0.000 0.245 173 D C 0.761 177.231 176.300 0.283 0.000 1.171 173 D CA 0.015 54.157 54.000 0.236 0.000 0.856 173 D CB 1.225 42.141 40.800 0.194 0.000 1.090 173 D HN 0.561 nan 8.370 nan 0.000 0.476 174 L N 3.016 124.406 121.223 0.279 0.000 2.456 174 L HA -0.045 4.292 4.340 -0.006 0.000 0.224 174 L C 0.879 177.790 176.870 0.068 0.000 1.148 174 L CA 0.546 55.498 54.840 0.185 0.000 0.825 174 L CB -0.198 41.952 42.059 0.151 0.000 0.937 174 L HN 0.366 nan 8.230 nan 0.000 0.450 175 F N -1.991 118.090 119.950 0.218 0.000 2.791 175 F HA 0.184 4.707 4.527 -0.007 0.000 0.308 175 F C 0.359 176.251 175.800 0.154 0.000 1.138 175 F CA -1.067 57.045 58.000 0.186 0.000 1.294 175 F CB -0.027 39.067 39.000 0.157 0.000 0.975 175 F HN -0.116 nan 8.300 nan 0.000 0.512 176 Y N 1.286 121.669 120.300 0.139 0.000 2.402 176 Y HA 0.346 4.894 4.550 -0.005 0.000 0.333 176 Y C 0.965 176.877 175.900 0.020 0.000 1.076 176 Y CA -0.669 57.474 58.100 0.073 0.000 1.299 176 Y CB 1.074 39.568 38.460 0.057 0.000 1.197 176 Y HN 0.032 nan 8.280 nan 0.000 0.517 177 V N 3.499 123.070 119.914 -0.573 0.000 3.477 177 V HA 0.430 4.546 4.120 -0.006 0.000 0.297 177 V C 1.272 176.951 176.094 -0.692 0.000 1.433 177 V CA 0.285 62.288 62.300 -0.496 0.000 1.052 177 V CB -0.518 31.163 31.823 -0.237 0.000 0.895 177 V HN 1.193 nan 8.190 nan 0.000 0.438 178 G N 1.473 109.511 108.800 -1.270 0.000 2.684 178 G HA2 -0.401 3.555 3.960 -0.006 0.000 0.332 178 G HA3 -0.401 3.555 3.960 -0.006 0.000 0.332 178 G C 0.303 174.895 174.900 -0.514 0.000 1.306 178 G CA 1.505 46.089 45.100 -0.861 0.000 1.002 178 G HN 0.632 nan 8.290 nan 0.000 0.545 179 Y N 2.549 122.727 120.300 -0.203 0.000 2.583 179 Y HA 0.397 4.944 4.550 -0.006 0.000 0.294 179 Y C 1.452 177.275 175.900 -0.128 0.000 1.170 179 Y CA 0.432 58.457 58.100 -0.125 0.000 1.265 179 Y CB 0.192 38.605 38.460 -0.079 0.000 1.119 179 Y HN 0.437 nan 8.280 nan 0.000 0.522 180 R N 1.105 121.556 120.500 -0.081 0.000 3.531 180 R HA -0.182 4.155 4.340 -0.006 0.000 0.280 180 R C -1.380 174.876 176.300 -0.073 0.000 1.130 180 R CA 0.992 57.037 56.100 -0.091 0.000 0.757 180 R CB -2.352 27.916 30.300 -0.053 0.000 1.218 180 R HN 0.509 nan 8.270 nan 0.000 0.454 181 D N -2.268 118.076 120.400 -0.094 0.000 2.615 181 D HA 0.245 4.881 4.640 -0.006 0.000 0.267 181 D C 0.335 176.519 176.300 -0.194 0.000 1.236 181 D CA -1.095 52.849 54.000 -0.093 0.000 0.839 181 D CB 0.617 41.405 40.800 -0.019 0.000 1.380 181 D HN -0.125 nan 8.370 nan 0.000 0.433 182 K N -0.224 120.056 120.400 -0.200 0.000 2.097 182 K HA -0.147 4.169 4.320 -0.006 0.000 0.206 182 K C 1.612 178.104 176.600 -0.180 0.000 1.049 182 K CA 1.355 57.395 56.287 -0.412 0.000 0.933 182 K CB 0.067 32.489 32.500 -0.130 0.000 0.717 182 K HN 0.589 nan 8.250 nan 0.000 0.442 183 E N 0.920 121.108 120.200 -0.020 0.000 2.085 183 E HA -0.213 4.133 4.350 -0.006 0.000 0.194 183 E C 1.913 178.458 176.600 -0.092 0.000 0.994 183 E CA 1.873 58.173 56.400 -0.166 0.000 0.801 183 E CB 0.104 29.743 29.700 -0.101 0.000 0.743 183 E HN 0.327 nan 8.360 nan 0.000 0.453 184 S N -0.220 115.454 115.700 -0.044 0.000 2.406 184 S HA -0.016 4.450 4.470 -0.006 0.000 0.224 184 S C 2.049 176.649 174.600 0.001 0.000 1.030 184 S CA 0.464 58.679 58.200 0.025 0.000 0.958 184 S CB -0.325 62.968 63.200 0.155 0.000 0.811 184 S HN 0.277 nan 8.310 nan 0.000 0.489 185 I N 0.328 120.818 120.570 -0.132 0.000 2.315 185 I HA -0.037 4.129 4.170 -0.006 0.000 0.248 185 I C 1.461 177.564 176.117 -0.022 0.000 1.117 185 I CA 1.089 62.319 61.300 -0.116 0.000 1.404 185 I CB -0.256 37.549 38.000 -0.326 0.000 1.071 185 I HN 0.209 nan 8.210 nan 0.000 0.419 186 F N 0.714 120.649 119.950 -0.026 0.000 2.780 186 F HA 0.044 4.567 4.527 -0.007 0.000 0.299 186 F C 2.182 177.772 175.800 -0.350 0.000 1.146 186 F CA 0.256 58.229 58.000 -0.046 0.000 1.428 186 F CB -0.840 38.398 39.000 0.397 0.000 1.115 186 F HN -0.051 nan 8.300 nan 0.000 0.583 187 K N 0.932 121.071 120.400 -0.436 0.000 2.360 187 K HA -0.111 4.205 4.320 -0.006 0.000 0.201 187 K C 1.953 178.237 176.600 -0.527 0.000 1.046 187 K CA 1.089 56.750 56.287 -1.044 0.000 0.945 187 K CB -0.008 32.147 32.500 -0.575 0.000 0.750 187 K HN 0.263 nan 8.250 nan 0.000 0.464 188 V N -1.631 118.075 119.914 -0.346 0.000 3.026 188 V HA -0.189 3.927 4.120 -0.006 0.000 0.265 188 V C 1.187 177.309 176.094 0.046 0.000 1.121 188 V CA 1.169 63.361 62.300 -0.180 0.000 1.142 188 V CB -1.079 30.657 31.823 -0.146 0.000 0.730 188 V HN 0.265 nan 8.190 nan 0.000 0.503 189 Y N -0.180 120.217 120.300 0.161 0.000 2.457 189 Y HA 0.279 4.825 4.550 -0.007 0.000 0.263 189 Y C 2.388 178.414 175.900 0.209 0.000 1.164 189 Y CA 0.233 58.489 58.100 0.259 0.000 1.274 189 Y CB 0.097 38.719 38.460 0.269 0.000 1.097 189 Y HN 0.167 nan 8.280 nan 0.000 0.523 190 K N 1.285 121.793 120.400 0.178 0.000 2.209 190 K HA -0.200 4.116 4.320 -0.006 0.000 0.204 190 K C 1.155 177.887 176.600 0.219 0.000 1.048 190 K CA 1.852 58.260 56.287 0.203 0.000 0.940 190 K CB -0.062 32.457 32.500 0.030 0.000 0.729 190 K HN 0.424 nan 8.250 nan 0.000 0.451 191 D N -0.259 120.259 120.400 0.198 0.000 2.371 191 D HA -0.209 4.427 4.640 -0.006 0.000 0.221 191 D C 0.268 176.661 176.300 0.155 0.000 0.986 191 D CA 0.448 54.552 54.000 0.174 0.000 0.899 191 D CB -0.712 40.181 40.800 0.155 0.000 0.902 191 D HN 0.321 nan 8.370 nan 0.000 0.530 192 N N -0.240 118.571 118.700 0.185 0.000 2.693 192 N HA -0.276 4.460 4.740 -0.006 0.000 0.249 192 N C -0.587 174.935 175.510 0.020 0.000 1.119 192 N CA 0.422 53.559 53.050 0.145 0.000 0.717 192 N CB -0.727 37.864 38.487 0.173 0.000 1.071 192 N HN 0.199 nan 8.380 nan 0.000 0.555 193 K N 1.530 121.883 120.400 -0.078 0.000 2.491 193 K HA 0.062 4.378 4.320 -0.006 0.000 0.279 193 K C -0.202 176.117 176.600 -0.470 0.000 1.026 193 K CA 0.696 56.736 56.287 -0.412 0.000 1.070 193 K CB 0.504 32.491 32.500 -0.855 0.000 0.887 193 K HN 0.339 nan 8.250 nan 0.000 0.481 194 S N 2.848 118.200 115.700 -0.581 0.000 2.661 194 S HA 0.823 5.289 4.470 -0.006 0.000 0.285 194 S C -1.048 173.127 174.600 -0.709 0.000 1.138 194 S CA -0.979 56.951 58.200 -0.450 0.000 0.855 194 S CB 0.803 63.916 63.200 -0.146 0.000 1.136 194 S HN 0.338 nan 8.310 nan 0.000 0.484 195 F N 0.644 120.518 119.950 -0.128 0.000 2.613 195 F HA 0.491 5.014 4.527 -0.007 0.000 0.310 195 F C 0.122 175.894 175.800 -0.046 0.000 1.085 195 F CA -0.963 56.981 58.000 -0.094 0.000 0.945 195 F CB 1.639 40.587 39.000 -0.087 0.000 1.298 195 F HN 0.749 nan 8.300 nan 0.000 0.455 196 N N 2.076 120.879 118.700 0.173 0.000 2.458 196 N HA 0.044 4.780 4.740 -0.006 0.000 0.270 196 N C 1.097 176.669 175.510 0.103 0.000 1.102 196 N CA -0.090 53.017 53.050 0.095 0.000 0.967 196 N CB 1.045 39.567 38.487 0.059 0.000 1.078 196 N HN 0.817 nan 8.380 nan 0.000 0.471 197 I N 3.727 124.341 120.570 0.073 0.000 2.181 197 I HA -0.307 3.859 4.170 -0.006 0.000 0.247 197 I C 1.232 177.373 176.117 0.040 0.000 1.081 197 I CA 1.782 63.113 61.300 0.051 0.000 1.340 197 I CB -0.195 37.824 38.000 0.031 0.000 1.036 197 I HN 0.590 nan 8.210 nan 0.000 0.417 198 D N 0.221 120.645 120.400 0.039 0.000 2.348 198 D HA -0.107 4.529 4.640 -0.006 0.000 0.216 198 D C 1.783 178.108 176.300 0.041 0.000 0.970 198 D CA 0.729 54.750 54.000 0.035 0.000 0.889 198 D CB -0.073 40.744 40.800 0.029 0.000 0.912 198 D HN 0.516 nan 8.370 nan 0.000 0.524 199 K N 0.101 120.532 120.400 0.052 0.000 2.404 199 K HA 0.196 4.512 4.320 -0.006 0.000 0.194 199 K C 0.617 177.235 176.600 0.031 0.000 1.023 199 K CA 0.053 56.373 56.287 0.055 0.000 1.094 199 K CB 1.034 33.585 32.500 0.085 0.000 0.841 199 K HN 0.080 nan 8.250 nan 0.000 0.523 200 I N 1.215 121.786 120.570 0.001 0.000 2.291 200 I HA 0.061 4.227 4.170 -0.006 0.000 0.290 200 I C 1.385 177.511 176.117 0.016 0.000 1.050 200 I CA -0.378 60.887 61.300 -0.058 0.000 1.245 200 I CB 1.431 39.362 38.000 -0.115 0.000 1.405 200 I HN 0.139 nan 8.210 nan 0.000 0.478 201 G N 6.054 114.890 108.800 0.061 0.000 2.414 201 G HA2 -0.077 3.880 3.960 -0.006 0.000 0.215 201 G HA3 -0.077 3.880 3.960 -0.006 0.000 0.215 201 G C 0.528 175.573 174.900 0.243 0.000 1.188 201 G CA 0.709 45.925 45.100 0.192 0.000 0.783 201 G HN 0.749 nan 8.290 nan 0.000 0.537 202 H N -2.308 116.801 119.070 0.064 0.000 2.904 202 H HA 0.384 4.936 4.556 -0.006 0.000 0.290 202 H C -1.841 173.482 175.328 -0.007 0.000 1.437 202 H CA -1.148 54.903 56.048 0.005 0.000 1.147 202 H CB 0.185 29.938 29.762 -0.015 0.000 1.824 202 H HN 0.059 nan 8.280 nan 0.000 0.505 203 L N 1.414 122.623 121.223 -0.022 0.000 2.307 203 L HA 0.380 4.716 4.340 -0.006 0.000 0.284 203 L C -0.585 176.309 176.870 0.040 0.000 1.023 203 L CA -0.724 54.031 54.840 -0.142 0.000 0.810 203 L CB 1.491 43.426 42.059 -0.207 0.000 1.231 203 L HN 0.438 nan 8.230 nan 0.000 0.423 204 D N 4.391 124.819 120.400 0.047 0.000 2.303 204 D HA 0.560 5.196 4.640 -0.006 0.000 0.236 204 D C -0.448 175.960 176.300 0.181 0.000 1.068 204 D CA -0.048 54.101 54.000 0.248 0.000 0.830 204 D CB 2.438 43.407 40.800 0.282 0.000 1.109 204 D HN 0.263 nan 8.370 nan 0.000 0.496 205 I N 1.915 122.632 120.570 0.245 0.000 2.465 205 I HA 0.269 4.435 4.170 -0.006 0.000 0.291 205 I C 0.084 176.345 176.117 0.240 0.000 1.014 205 I CA -0.798 60.600 61.300 0.163 0.000 1.093 205 I CB 1.932 39.980 38.000 0.079 0.000 1.267 205 I HN 0.251 nan 8.210 nan 0.000 0.431 206 E N 7.151 127.434 120.200 0.137 0.000 2.272 206 E HA 0.747 5.094 4.350 -0.006 0.000 0.269 206 E C -1.541 175.065 176.600 0.010 0.000 0.877 206 E CA -0.778 55.686 56.400 0.106 0.000 0.755 206 E CB 2.718 32.446 29.700 0.047 0.000 1.192 206 E HN 0.492 nan 8.360 nan 0.000 0.422 207 I N 2.371 122.898 120.570 -0.073 0.000 2.499 207 I HA 0.400 4.566 4.170 -0.006 0.000 0.288 207 I C -1.025 174.964 176.117 -0.213 0.000 1.048 207 I CA -0.817 60.359 61.300 -0.206 0.000 1.062 207 I CB 1.900 39.597 38.000 -0.505 0.000 1.238 207 I HN 0.520 nan 8.210 nan 0.000 0.426 208 D N 3.896 124.197 120.400 -0.166 0.000 2.645 208 D HA 0.471 5.107 4.640 -0.006 0.000 0.228 208 D C -0.916 175.365 176.300 -0.032 0.000 1.148 208 D CA -0.400 53.555 54.000 -0.076 0.000 0.860 208 D CB 2.578 43.343 40.800 -0.059 0.000 1.548 208 D HN 0.337 nan 8.370 nan 0.000 0.460 209 S N 0.000 115.733 115.700 0.056 0.000 2.498 209 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 209 S CA 0.000 58.235 58.200 0.059 0.000 1.107 209 S CB 0.000 63.266 63.200 0.110 0.000 0.593 209 S HN 0.000 nan 8.310 nan 0.000 0.517