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 1o1f_1_F DATA FIRST_RESID 3 DATA SEQUENCE SKAAADDFKE AFLLFDRTGD AKITASQVGD IARALGQNPT NAEINKILGN DATA SEQUENCE PSKEEMNAAA ITFEEFLPML QAAANNKDQG TFEDFVEGLR VFDKEGNGTV DATA SEQUENCE MGAELRHVLA TLGEKMTEEE VEELMKGQED SNGCINYEAF VKHIMSV 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.628 174.600 0.047 0.000 1.055 3 S CA 0.000 58.236 58.200 0.060 0.000 1.107 3 S CB 0.000 63.228 63.200 0.047 0.000 0.593 4 K N 0.403 120.830 120.400 0.045 0.000 3.576 4 K HA -0.123 4.197 4.320 -0.000 0.000 0.266 4 K C 0.420 177.017 176.600 -0.006 0.000 0.969 4 K CA 0.613 56.909 56.287 0.014 0.000 1.137 4 K CB -2.236 30.279 32.500 0.023 0.000 1.294 4 K HN 1.133 nan 8.250 nan 0.000 0.536 5 A N 1.708 124.535 122.820 0.012 0.000 2.500 5 A HA 0.235 4.555 4.320 -0.000 0.000 0.281 5 A C 0.719 178.299 177.584 -0.007 0.000 1.092 5 A CA 1.185 53.220 52.037 -0.004 0.000 0.909 5 A CB -0.475 18.522 19.000 -0.006 0.000 0.958 5 A HN 0.465 nan 8.150 nan 0.000 0.535 6 A N 3.567 126.378 122.820 -0.014 0.000 2.539 6 A HA 0.534 4.854 4.320 -0.000 0.000 0.306 6 A C 0.899 178.435 177.584 -0.081 0.000 1.392 6 A CA 0.320 52.350 52.037 -0.011 0.000 1.060 6 A CB -0.489 18.515 19.000 0.006 0.000 1.134 6 A HN 1.959 nan 8.150 nan 0.000 0.542 7 A N 3.032 125.759 122.820 -0.156 0.000 2.671 7 A HA 0.387 4.707 4.320 -0.000 0.000 0.306 7 A C 0.304 177.660 177.584 -0.381 0.000 1.473 7 A CA -0.436 51.358 52.037 -0.405 0.000 1.155 7 A CB -0.164 18.318 19.000 -0.862 0.000 1.123 7 A HN 0.689 nan 8.150 nan 0.000 0.545 8 D N 1.232 121.494 120.400 -0.229 0.000 2.363 8 D HA -0.085 4.555 4.640 -0.000 0.000 0.226 8 D C 0.858 177.037 176.300 -0.201 0.000 1.020 8 D CA 0.754 54.665 54.000 -0.147 0.000 0.892 8 D CB 0.251 40.990 40.800 -0.102 0.000 0.900 8 D HN 0.665 nan 8.370 nan 0.000 0.531 9 D N -0.691 119.525 120.400 -0.308 0.000 2.347 9 D HA -0.095 4.545 4.640 -0.000 0.000 0.215 9 D C 1.352 177.511 176.300 -0.235 0.000 0.976 9 D CA 0.299 54.139 54.000 -0.266 0.000 0.884 9 D CB -0.010 40.629 40.800 -0.269 0.000 0.915 9 D HN 0.004 nan 8.370 nan 0.000 0.526 10 F N 0.800 120.593 119.950 -0.263 0.000 2.325 10 F HA 0.121 4.648 4.527 -0.000 0.000 0.299 10 F C 2.313 177.544 175.800 -0.948 0.000 1.090 10 F CA 0.592 58.269 58.000 -0.538 0.000 1.392 10 F CB -0.483 38.288 39.000 -0.382 0.000 1.053 10 F HN 0.013 nan 8.300 nan 0.000 0.521 11 K N 0.743 120.972 120.400 -0.285 0.000 2.243 11 K HA -0.089 4.231 4.320 -0.000 0.000 0.201 11 K C 1.528 178.015 176.600 -0.188 0.000 1.051 11 K CA 1.019 57.164 56.287 -0.237 0.000 0.970 11 K CB 0.028 32.362 32.500 -0.276 0.000 0.755 11 K HN 0.242 nan 8.250 nan 0.000 0.465 12 E N -0.063 120.023 120.200 -0.191 0.000 2.216 12 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 12 E C 1.691 178.205 176.600 -0.144 0.000 0.988 12 E CA 0.693 57.008 56.400 -0.141 0.000 0.834 12 E CB 0.142 29.761 29.700 -0.136 0.000 0.772 12 E HN 0.362 nan 8.360 nan 0.000 0.479 13 A N 0.413 123.120 122.820 -0.189 0.000 2.067 13 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 13 A C 1.693 179.283 177.584 0.011 0.000 1.156 13 A CA 0.394 52.329 52.037 -0.169 0.000 0.683 13 A CB -0.520 18.435 19.000 -0.075 0.000 0.808 13 A HN 0.193 nan 8.150 nan 0.000 0.455 14 F N -0.283 119.701 119.950 0.057 0.000 2.325 14 F HA 0.005 4.532 4.527 -0.000 0.000 0.299 14 F C 1.726 177.563 175.800 0.062 0.000 1.090 14 F CA 0.273 58.333 58.000 0.101 0.000 1.392 14 F CB -0.053 38.974 39.000 0.046 0.000 1.053 14 F HN 0.120 nan 8.300 nan 0.000 0.521 15 L N -0.184 121.125 121.223 0.143 0.000 2.492 15 L HA -0.071 4.269 4.340 -0.000 0.000 0.223 15 L C 1.716 178.575 176.870 -0.018 0.000 1.132 15 L CA 0.461 55.332 54.840 0.052 0.000 0.850 15 L CB -0.241 41.814 42.059 -0.006 0.000 0.966 15 L HN 0.250 nan 8.230 nan 0.000 0.454 16 L N -2.042 119.106 121.223 -0.124 0.000 2.477 16 L HA 0.053 4.392 4.340 -0.000 0.000 0.220 16 L C 1.616 178.309 176.870 -0.296 0.000 1.106 16 L CA 0.559 55.231 54.840 -0.279 0.000 0.851 16 L CB -0.005 41.756 42.059 -0.497 0.000 0.994 16 L HN 0.173 nan 8.230 nan 0.000 0.462 17 F N -1.167 118.847 119.950 0.106 0.000 2.720 17 F HA 0.108 4.635 4.527 -0.000 0.000 0.301 17 F C 0.823 176.687 175.800 0.106 0.000 1.103 17 F CA -0.570 57.499 58.000 0.116 0.000 1.291 17 F CB 0.498 39.598 39.000 0.168 0.000 1.086 17 F HN -0.070 nan 8.300 nan 0.000 0.592 18 D N 0.976 121.524 120.400 0.247 0.000 2.365 18 D HA 0.126 4.766 4.640 -0.000 0.000 0.237 18 D C 1.021 177.385 176.300 0.108 0.000 1.190 18 D CA -0.042 54.058 54.000 0.167 0.000 0.867 18 D CB 0.727 41.614 40.800 0.145 0.000 1.050 18 D HN 0.138 nan 8.370 nan 0.000 0.491 19 R N 1.540 122.100 120.500 0.100 0.000 2.276 19 R HA -0.015 4.325 4.340 -0.000 0.000 0.203 19 R C 1.628 177.958 176.300 0.050 0.000 1.017 19 R CA 1.213 57.355 56.100 0.070 0.000 1.010 19 R CB 0.031 30.373 30.300 0.069 0.000 0.900 19 R HN 0.489 nan 8.270 nan 0.000 0.469 20 T N -3.899 110.686 114.554 0.051 0.000 3.022 20 T HA 0.174 4.524 4.350 -0.000 0.000 0.250 20 T C 1.501 176.221 174.700 0.034 0.000 1.060 20 T CA 0.476 62.599 62.100 0.038 0.000 1.013 20 T CB 0.732 69.623 68.868 0.038 0.000 0.982 20 T HN 0.303 nan 8.240 nan 0.000 0.508 21 G N 2.871 111.695 108.800 0.040 0.000 2.168 21 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.263 21 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.263 21 G C 0.539 175.457 174.900 0.031 0.000 0.977 21 G CA 0.636 45.755 45.100 0.032 0.000 0.659 21 G HN 0.762 nan 8.290 nan 0.000 0.533 22 D N -0.469 119.954 120.400 0.037 0.000 2.340 22 D HA 0.411 5.051 4.640 -0.000 0.000 0.220 22 D C 1.501 177.827 176.300 0.043 0.000 1.039 22 D CA 0.836 54.856 54.000 0.035 0.000 0.866 22 D CB -0.513 40.307 40.800 0.033 0.000 0.913 22 D HN 1.709 nan 8.370 nan 0.000 0.523 23 A N -0.445 122.407 122.820 0.055 0.000 3.095 23 A HA -0.209 4.111 4.320 -0.000 0.000 0.248 23 A C -0.052 177.586 177.584 0.090 0.000 1.369 23 A CA 0.753 52.832 52.037 0.070 0.000 0.843 23 A CB -2.466 16.562 19.000 0.047 0.000 1.064 23 A HN 0.395 nan 8.150 nan 0.000 0.636 24 K N -0.690 119.760 120.400 0.083 0.000 2.371 24 K HA 0.821 5.141 4.320 -0.000 0.000 0.251 24 K C -0.668 175.985 176.600 0.089 0.000 0.934 24 K CA -0.622 55.713 56.287 0.080 0.000 0.798 24 K CB 2.283 34.816 32.500 0.055 0.000 1.204 24 K HN 0.353 nan 8.250 nan 0.000 0.427 25 I N 2.226 122.852 120.570 0.093 0.000 2.447 25 I HA 0.127 4.296 4.170 -0.000 0.000 0.287 25 I C 0.541 176.672 176.117 0.023 0.000 1.023 25 I CA -0.782 60.584 61.300 0.111 0.000 1.083 25 I CB 2.128 40.270 38.000 0.237 0.000 1.245 25 I HN 0.736 nan 8.210 nan 0.000 0.434 26 T N 2.384 116.945 114.554 0.011 0.000 2.855 26 T HA 0.150 4.500 4.350 -0.000 0.000 0.314 26 T C 1.263 175.903 174.700 -0.100 0.000 1.077 26 T CA 0.037 62.115 62.100 -0.036 0.000 1.095 26 T CB 1.393 70.251 68.868 -0.017 0.000 0.987 26 T HN 0.696 nan 8.240 nan 0.000 0.546 27 A N 1.639 124.387 122.820 -0.119 0.000 2.067 27 A HA 0.019 4.339 4.320 -0.000 0.000 0.219 27 A C 2.549 180.045 177.584 -0.148 0.000 1.158 27 A CA 1.438 53.373 52.037 -0.171 0.000 0.661 27 A CB -1.157 17.762 19.000 -0.135 0.000 0.801 27 A HN 1.174 nan 8.150 nan 0.000 0.452 28 S N -0.884 114.758 115.700 -0.096 0.000 2.522 28 S HA -0.083 4.387 4.470 -0.000 0.000 0.227 28 S C 1.553 176.108 174.600 -0.075 0.000 0.986 28 S CA 0.900 59.055 58.200 -0.075 0.000 0.929 28 S CB -0.228 62.944 63.200 -0.046 0.000 0.769 28 S HN 0.706 nan 8.310 nan 0.000 0.529 29 Q N 0.386 120.139 119.800 -0.079 0.000 2.408 29 Q HA 0.233 4.573 4.340 -0.000 0.000 0.205 29 Q C 1.756 177.707 176.000 -0.082 0.000 0.919 29 Q CA 0.323 56.089 55.803 -0.062 0.000 0.932 29 Q CB 0.021 28.757 28.738 -0.002 0.000 1.058 29 Q HN 0.453 nan 8.270 nan 0.000 0.517 30 V N 0.541 120.344 119.914 -0.186 0.000 2.626 30 V HA -0.158 3.962 4.120 -0.000 0.000 0.252 30 V C 2.140 178.160 176.094 -0.125 0.000 1.067 30 V CA 1.978 64.084 62.300 -0.324 0.000 1.081 30 V CB -0.874 30.535 31.823 -0.690 0.000 0.686 30 V HN 0.492 nan 8.190 nan 0.000 0.468 31 G N -0.033 108.699 108.800 -0.112 0.000 2.421 31 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 31 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 31 G C 1.218 176.089 174.900 -0.047 0.000 1.171 31 G CA 0.988 46.047 45.100 -0.068 0.000 0.775 31 G HN 0.516 nan 8.290 nan 0.000 0.543 32 D N 0.355 120.712 120.400 -0.072 0.000 2.277 32 D HA 0.019 4.659 4.640 -0.000 0.000 0.208 32 D C 2.411 178.618 176.300 -0.155 0.000 0.962 32 D CA 0.314 54.255 54.000 -0.098 0.000 0.865 32 D CB 0.131 40.859 40.800 -0.119 0.000 0.939 32 D HN 0.389 nan 8.370 nan 0.000 0.510 33 I N 0.801 121.289 120.570 -0.137 0.000 2.876 33 I HA -0.043 4.127 4.170 -0.000 0.000 0.264 33 I C 2.320 178.479 176.117 0.070 0.000 1.204 33 I CA 0.178 61.386 61.300 -0.154 0.000 1.485 33 I CB 0.029 38.037 38.000 0.014 0.000 1.103 33 I HN -0.122 nan 8.210 nan 0.000 0.446 34 A N 1.150 124.043 122.820 0.121 0.000 1.968 34 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 34 A C 2.363 179.960 177.584 0.021 0.000 1.169 34 A CA 1.010 53.102 52.037 0.091 0.000 0.638 34 A CB -0.341 18.709 19.000 0.084 0.000 0.812 34 A HN 0.284 nan 8.150 nan 0.000 0.446 35 R N -0.503 120.000 120.500 0.005 0.000 2.115 35 R HA 0.022 4.362 4.340 -0.000 0.000 0.226 35 R C 2.159 178.470 176.300 0.018 0.000 1.100 35 R CA 1.033 57.133 56.100 0.001 0.000 0.980 35 R CB -0.306 29.987 30.300 -0.013 0.000 0.875 35 R HN 0.464 nan 8.270 nan 0.000 0.445 36 A N 0.560 123.392 122.820 0.019 0.000 2.206 36 A HA 0.047 4.367 4.320 -0.000 0.000 0.211 36 A C 1.729 179.386 177.584 0.123 0.000 1.158 36 A CA 0.609 52.700 52.037 0.090 0.000 0.761 36 A CB -0.058 19.026 19.000 0.139 0.000 0.801 36 A HN 0.165 nan 8.150 nan 0.000 0.473 37 L N -1.487 119.775 121.223 0.065 0.000 2.607 37 L HA 0.283 4.623 4.340 -0.000 0.000 0.228 37 L C 1.280 178.181 176.870 0.052 0.000 1.123 37 L CA 0.576 55.441 54.840 0.042 0.000 0.890 37 L CB 0.207 42.151 42.059 -0.192 0.000 1.103 37 L HN 0.509 nan 8.230 nan 0.000 0.468 38 G N 0.106 108.933 108.800 0.044 0.000 2.226 38 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.176 38 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.176 38 G C -0.297 174.620 174.900 0.028 0.000 1.042 38 G CA -0.597 44.533 45.100 0.050 0.000 0.732 38 G HN 0.179 nan 8.290 nan 0.000 0.494 39 Q N -0.026 119.782 119.800 0.012 0.000 2.305 39 Q HA 0.392 4.732 4.340 -0.000 0.000 0.271 39 Q C -0.754 175.252 176.000 0.011 0.000 1.046 39 Q CA -0.714 55.095 55.803 0.010 0.000 0.798 39 Q CB 1.565 30.300 28.738 -0.006 0.000 1.286 39 Q HN 0.273 nan 8.270 nan 0.000 0.435 40 N N 2.885 121.595 118.700 0.018 0.000 3.112 40 N HA 0.279 5.019 4.740 -0.000 0.000 0.270 40 N C -2.469 173.048 175.510 0.012 0.000 1.385 40 N CA -1.096 51.960 53.050 0.011 0.000 0.986 40 N CB 0.830 39.326 38.487 0.014 0.000 1.261 40 N HN 0.220 nan 8.380 nan 0.000 0.495 41 P HA 0.134 nan 4.420 nan 0.000 0.280 41 P C 0.408 177.704 177.300 -0.006 0.000 1.244 41 P CA -0.229 62.871 63.100 0.001 0.000 0.784 41 P CB 0.587 32.283 31.700 -0.006 0.000 0.913 42 T N -0.556 113.996 114.554 -0.003 0.000 2.856 42 T HA 0.068 4.418 4.350 -0.000 0.000 0.306 42 T C 1.099 175.789 174.700 -0.017 0.000 1.062 42 T CA -0.150 61.945 62.100 -0.009 0.000 1.083 42 T CB -0.056 68.810 68.868 -0.003 0.000 0.984 42 T HN 0.290 nan 8.240 nan 0.000 0.542 43 N N 0.874 119.562 118.700 -0.020 0.000 2.381 43 N HA 0.029 4.769 4.740 -0.000 0.000 0.182 43 N C 2.097 177.592 175.510 -0.026 0.000 1.025 43 N CA 0.792 53.826 53.050 -0.026 0.000 0.888 43 N CB -0.216 38.256 38.487 -0.025 0.000 0.965 43 N HN 0.789 nan 8.380 nan 0.000 0.438 44 A N 0.829 123.636 122.820 -0.020 0.000 2.014 44 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 44 A C 2.033 179.604 177.584 -0.021 0.000 1.163 44 A CA 0.957 52.983 52.037 -0.020 0.000 0.652 44 A CB -0.250 18.741 19.000 -0.015 0.000 0.808 44 A HN 0.340 nan 8.150 nan 0.000 0.449 45 E N -0.006 120.182 120.200 -0.020 0.000 2.112 45 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 45 E C 1.735 178.317 176.600 -0.030 0.000 0.979 45 E CA 0.873 57.261 56.400 -0.020 0.000 0.814 45 E CB -0.151 29.541 29.700 -0.013 0.000 0.762 45 E HN 0.663 nan 8.360 nan 0.000 0.460 46 I N 1.217 121.765 120.570 -0.035 0.000 2.439 46 I HA -0.186 3.984 4.170 -0.000 0.000 0.251 46 I C 2.307 178.390 176.117 -0.056 0.000 1.139 46 I CA 0.720 61.989 61.300 -0.051 0.000 1.438 46 I CB -0.279 37.688 38.000 -0.055 0.000 1.085 46 I HN 0.145 nan 8.210 nan 0.000 0.427 47 N N 0.995 119.667 118.700 -0.045 0.000 2.135 47 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 47 N C 1.834 177.320 175.510 -0.040 0.000 1.027 47 N CA 1.284 54.308 53.050 -0.043 0.000 0.849 47 N CB 0.119 38.585 38.487 -0.035 0.000 1.002 47 N HN -0.074 nan 8.380 nan 0.000 0.425 48 K N 0.937 121.317 120.400 -0.034 0.000 2.002 48 K HA 0.022 4.342 4.320 -0.000 0.000 0.209 48 K C 2.037 178.616 176.600 -0.034 0.000 1.048 48 K CA 0.902 57.171 56.287 -0.030 0.000 0.930 48 K CB -0.859 31.627 32.500 -0.024 0.000 0.714 48 K HN 0.298 nan 8.250 nan 0.000 0.438 49 I N 1.114 121.662 120.570 -0.037 0.000 2.145 49 I HA -0.355 3.815 4.170 -0.000 0.000 0.244 49 I C 2.226 178.313 176.117 -0.050 0.000 1.075 49 I CA 1.265 62.540 61.300 -0.041 0.000 1.332 49 I CB -0.433 37.540 38.000 -0.046 0.000 1.033 49 I HN 0.074 nan 8.210 nan 0.000 0.410 50 L N 0.417 121.605 121.223 -0.059 0.000 1.971 50 L HA -0.191 4.149 4.340 -0.000 0.000 0.215 50 L C 2.752 179.591 176.870 -0.053 0.000 1.072 50 L CA 1.960 56.760 54.840 -0.067 0.000 0.758 50 L CB -1.438 40.576 42.059 -0.074 0.000 0.889 50 L HN 0.344 nan 8.230 nan 0.000 0.433 51 G N -0.379 108.395 108.800 -0.044 0.000 2.422 51 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 51 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 51 G C 1.372 176.254 174.900 -0.031 0.000 1.146 51 G CA 0.609 45.688 45.100 -0.035 0.000 0.769 51 G HN 0.337 nan 8.290 nan 0.000 0.547 52 N N 1.344 120.025 118.700 -0.031 0.000 2.037 52 N HA -0.101 4.639 4.740 -0.000 0.000 0.196 52 N C -0.945 174.548 175.510 -0.027 0.000 1.034 52 N CA 1.374 54.408 53.050 -0.027 0.000 0.861 52 N CB -1.248 37.222 38.487 -0.027 0.000 1.039 52 N HN 0.276 nan 8.380 nan 0.000 0.427 53 P HA 0.102 nan 4.420 nan 0.000 0.259 53 P C -0.268 177.012 177.300 -0.033 0.000 1.480 53 P CA 0.287 63.367 63.100 -0.034 0.000 0.842 53 P CB -0.464 31.210 31.700 -0.042 0.000 1.513 54 S N -1.563 114.119 115.700 -0.030 0.000 3.486 54 S HA -0.257 4.213 4.470 -0.000 0.000 0.371 54 S C -0.007 174.574 174.600 -0.032 0.000 1.001 54 S CA 0.802 58.985 58.200 -0.027 0.000 1.164 54 S CB -2.659 60.528 63.200 -0.023 0.000 0.911 54 S HN 0.425 nan 8.310 nan 0.000 0.472 55 K N 0.970 121.347 120.400 -0.039 0.000 2.265 55 K HA 0.391 4.711 4.320 -0.000 0.000 0.267 55 K C -0.215 176.357 176.600 -0.045 0.000 0.994 55 K CA -0.421 55.838 56.287 -0.046 0.000 0.860 55 K CB 1.124 33.588 32.500 -0.061 0.000 1.099 55 K HN 0.498 nan 8.250 nan 0.000 0.448 56 E N 2.478 122.654 120.200 -0.041 0.000 2.115 56 E HA 0.059 4.409 4.350 -0.000 0.000 0.282 56 E C -0.219 176.356 176.600 -0.042 0.000 0.987 56 E CA -0.218 56.160 56.400 -0.037 0.000 0.797 56 E CB 1.242 30.924 29.700 -0.029 0.000 1.086 56 E HN 0.494 nan 8.360 nan 0.000 0.397 57 E N 2.472 122.646 120.200 -0.044 0.000 2.476 57 E HA -0.002 4.348 4.350 -0.000 0.000 0.191 57 E C 0.910 177.488 176.600 -0.037 0.000 1.064 57 E CA 0.186 56.557 56.400 -0.048 0.000 0.866 57 E CB 0.272 29.939 29.700 -0.054 0.000 0.952 57 E HN 0.485 nan 8.360 nan 0.000 0.492 58 M N 0.162 119.744 119.600 -0.030 0.000 2.486 58 M HA 0.099 4.579 4.480 -0.000 0.000 0.264 58 M C 0.560 176.847 176.300 -0.021 0.000 1.125 58 M CA 0.661 55.947 55.300 -0.024 0.000 1.144 58 M CB -0.264 32.323 32.600 -0.021 0.000 1.353 58 M HN -0.041 nan 8.290 nan 0.000 0.466 59 N N 0.483 119.169 118.700 -0.022 0.000 2.459 59 N HA 0.467 5.207 4.740 -0.000 0.000 0.288 59 N C -0.473 175.024 175.510 -0.021 0.000 1.186 59 N CA -0.250 52.788 53.050 -0.019 0.000 0.917 59 N CB 1.219 39.695 38.487 -0.018 0.000 1.219 59 N HN 0.036 nan 8.380 nan 0.000 0.525 60 A N 0.276 123.086 122.820 -0.016 0.000 2.587 60 A HA 0.404 4.724 4.320 -0.000 0.000 0.233 60 A C 0.038 177.609 177.584 -0.021 0.000 1.049 60 A CA 0.372 52.399 52.037 -0.016 0.000 0.754 60 A CB -0.294 18.700 19.000 -0.010 0.000 0.977 60 A HN 0.733 nan 8.150 nan 0.000 0.509 61 A N 0.834 123.640 122.820 -0.024 0.000 2.539 61 A HA 0.881 5.201 4.320 -0.000 0.000 0.296 61 A C -0.155 177.414 177.584 -0.025 0.000 1.073 61 A CA 0.051 52.069 52.037 -0.032 0.000 0.700 61 A CB 1.334 20.303 19.000 -0.051 0.000 1.296 61 A HN 2.499 nan 8.150 nan 0.000 0.405 62 A N 0.643 123.447 122.820 -0.026 0.000 2.486 62 A HA 0.968 5.288 4.320 -0.000 0.000 0.289 62 A C -0.838 176.733 177.584 -0.022 0.000 1.176 62 A CA -0.586 51.443 52.037 -0.012 0.000 0.757 62 A CB 1.041 20.041 19.000 -0.001 0.000 1.337 62 A HN 0.972 nan 8.150 nan 0.000 0.423 63 I N -0.576 119.995 120.570 0.000 0.000 3.093 63 I HA 0.467 4.637 4.170 -0.000 0.000 0.308 63 I C -0.514 175.629 176.117 0.044 0.000 1.303 63 I CA -0.537 60.762 61.300 -0.002 0.000 0.975 63 I CB 2.743 40.705 38.000 -0.063 0.000 1.286 63 I HN 0.859 nan 8.210 nan 0.000 0.459 64 T N -1.072 113.512 114.554 0.050 0.000 2.876 64 T HA 0.376 4.726 4.350 -0.000 0.000 0.289 64 T C 0.427 175.204 174.700 0.129 0.000 1.014 64 T CA -0.575 61.585 62.100 0.100 0.000 0.986 64 T CB 1.589 70.505 68.868 0.080 0.000 1.021 64 T HN 0.564 nan 8.240 nan 0.000 0.458 65 F N 1.904 121.868 119.950 0.022 0.000 2.250 65 F HA -0.006 4.521 4.527 -0.000 0.000 0.301 65 F C 1.823 177.674 175.800 0.085 0.000 1.077 65 F CA 1.363 59.383 58.000 0.033 0.000 1.348 65 F CB 0.012 39.074 39.000 0.102 0.000 1.040 65 F HN 0.678 nan 8.300 nan 0.000 0.509 66 E N 0.266 120.445 120.200 -0.035 0.000 2.482 66 E HA -0.098 4.252 4.350 -0.000 0.000 0.196 66 E C 1.546 178.083 176.600 -0.105 0.000 1.047 66 E CA 0.962 57.288 56.400 -0.123 0.000 0.869 66 E CB -0.068 29.636 29.700 0.007 0.000 0.836 66 E HN 0.620 nan 8.360 nan 0.000 0.520 67 E N -1.215 118.944 120.200 -0.068 0.000 2.372 67 E HA 0.054 4.404 4.350 -0.000 0.000 0.201 67 E C 1.003 177.579 176.600 -0.039 0.000 0.938 67 E CA -0.123 56.241 56.400 -0.060 0.000 0.944 67 E CB 0.064 29.727 29.700 -0.061 0.000 0.937 67 E HN 0.123 nan 8.360 nan 0.000 0.495 68 F N 1.526 121.343 119.950 -0.222 0.000 2.234 68 F HA 0.009 4.536 4.527 -0.000 0.000 0.296 68 F C 1.894 177.591 175.800 -0.172 0.000 1.089 68 F CA 0.385 58.239 58.000 -0.244 0.000 1.343 68 F CB -0.148 38.577 39.000 -0.459 0.000 1.040 68 F HN -0.004 nan 8.300 nan 0.000 0.498 69 L N 1.815 123.022 121.223 -0.026 0.000 1.976 69 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 69 L C -0.769 176.092 176.870 -0.015 0.000 1.071 69 L CA 2.259 57.051 54.840 -0.079 0.000 0.746 69 L CB -2.001 39.808 42.059 -0.416 0.000 0.890 69 L HN -0.066 nan 8.230 nan 0.000 0.432 70 P HA -0.131 nan 4.420 nan 0.000 0.223 70 P C 1.846 179.145 177.300 -0.002 0.000 1.151 70 P CA 1.571 64.659 63.100 -0.020 0.000 0.787 70 P CB -0.174 31.506 31.700 -0.033 0.000 0.788 71 M N -1.648 117.960 119.600 0.013 0.000 2.349 71 M HA -0.034 4.446 4.480 -0.000 0.000 0.266 71 M C 1.889 178.213 176.300 0.039 0.000 1.076 71 M CA 1.072 56.373 55.300 0.001 0.000 1.126 71 M CB -0.578 31.987 32.600 -0.059 0.000 1.392 71 M HN -0.062 nan 8.290 nan 0.000 0.440 72 L N 0.472 121.754 121.223 0.099 0.000 2.240 72 L HA -0.109 4.231 4.340 -0.000 0.000 0.211 72 L C 2.072 178.940 176.870 -0.003 0.000 1.106 72 L CA 1.780 56.654 54.840 0.057 0.000 0.793 72 L CB -0.300 41.780 42.059 0.035 0.000 0.927 72 L HN 0.263 nan 8.230 nan 0.000 0.446 73 Q N -1.016 118.789 119.800 0.008 0.000 2.389 73 Q HA 0.084 4.424 4.340 -0.000 0.000 0.204 73 Q C 2.047 178.052 176.000 0.009 0.000 0.944 73 Q CA 0.866 56.675 55.803 0.010 0.000 0.908 73 Q CB -0.063 28.687 28.738 0.019 0.000 1.002 73 Q HN 0.626 nan 8.270 nan 0.000 0.493 74 A N 0.561 123.383 122.820 0.004 0.000 2.081 74 A HA 0.200 4.520 4.320 -0.000 0.000 0.214 74 A C 2.066 179.650 177.584 -0.000 0.000 1.158 74 A CA 0.951 52.987 52.037 -0.000 0.000 0.724 74 A CB -0.112 18.883 19.000 -0.008 0.000 0.826 74 A HN 0.311 nan 8.150 nan 0.000 0.463 75 A N -0.489 122.331 122.820 0.000 0.000 2.132 75 A HA 0.462 4.782 4.320 -0.000 0.000 0.213 75 A C 2.144 179.731 177.584 0.005 0.000 1.154 75 A CA 1.107 53.145 52.037 0.001 0.000 0.753 75 A CB -0.486 18.515 19.000 0.001 0.000 0.826 75 A HN 0.842 nan 8.150 nan 0.000 0.469 76 A N 0.412 123.235 122.820 0.005 0.000 2.168 76 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 76 A C 1.554 179.150 177.584 0.020 0.000 1.152 76 A CA 1.080 53.124 52.037 0.012 0.000 0.716 76 A CB -0.406 18.603 19.000 0.014 0.000 0.794 76 A HN 0.541 nan 8.150 nan 0.000 0.465 77 N N 0.690 119.400 118.700 0.016 0.000 2.446 77 N HA -0.058 4.682 4.740 -0.000 0.000 0.179 77 N C 0.299 175.820 175.510 0.017 0.000 1.054 77 N CA 0.511 53.571 53.050 0.017 0.000 0.905 77 N CB -0.182 38.312 38.487 0.012 0.000 0.973 77 N HN 0.425 nan 8.380 nan 0.000 0.448 78 N N 1.362 120.072 118.700 0.017 0.000 2.383 78 N HA -0.030 4.710 4.740 -0.000 0.000 0.192 78 N C 1.305 176.833 175.510 0.030 0.000 1.141 78 N CA 0.201 53.263 53.050 0.020 0.000 0.851 78 N CB 0.196 38.692 38.487 0.015 0.000 0.976 78 N HN 0.552 nan 8.380 nan 0.000 0.465 79 K N 0.001 120.421 120.400 0.033 0.000 2.486 79 K HA 0.036 4.356 4.320 -0.000 0.000 0.194 79 K C 0.035 176.664 176.600 0.049 0.000 1.033 79 K CA 0.716 57.031 56.287 0.046 0.000 1.004 79 K CB 0.219 32.746 32.500 0.045 0.000 0.798 79 K HN -0.167 nan 8.250 nan 0.000 0.495 80 D N 1.651 122.072 120.400 0.035 0.000 2.363 80 D HA -0.110 4.530 4.640 -0.000 0.000 0.226 80 D C 1.461 177.771 176.300 0.017 0.000 1.020 80 D CA 0.667 54.683 54.000 0.026 0.000 0.892 80 D CB 0.271 41.081 40.800 0.016 0.000 0.900 80 D HN 0.462 nan 8.370 nan 0.000 0.531 81 Q N 0.414 120.232 119.800 0.030 0.000 2.425 81 Q HA 0.056 4.396 4.340 -0.000 0.000 0.204 81 Q C 0.814 176.844 176.000 0.049 0.000 0.933 81 Q CA 0.085 55.904 55.803 0.026 0.000 0.939 81 Q CB 0.253 29.016 28.738 0.043 0.000 1.044 81 Q HN 0.066 nan 8.270 nan 0.000 0.513 82 G N 1.181 110.036 108.800 0.092 0.000 3.343 82 G HA2 0.071 4.031 3.960 -0.000 0.000 0.264 82 G HA3 0.071 4.031 3.960 -0.000 0.000 0.264 82 G C -0.514 174.425 174.900 0.064 0.000 0.884 82 G CA -0.180 45.039 45.100 0.200 0.000 1.916 82 G HN 0.112 nan 8.290 nan 0.000 0.618 83 T N 0.700 115.098 114.554 -0.259 0.000 2.744 83 T HA 0.330 4.680 4.350 -0.000 0.000 0.291 83 T C 1.203 175.492 174.700 -0.685 0.000 0.957 83 T CA -0.844 61.056 62.100 -0.332 0.000 1.002 83 T CB 0.249 68.923 68.868 -0.323 0.000 0.919 83 T HN 0.428 nan 8.240 nan 0.000 0.468 84 F N 3.220 122.982 119.950 -0.313 0.000 2.748 84 F HA 0.351 4.878 4.527 -0.000 0.000 0.299 84 F C 1.607 177.333 175.800 -0.122 0.000 1.154 84 F CA 0.013 57.945 58.000 -0.114 0.000 1.446 84 F CB -0.473 38.580 39.000 0.088 0.000 1.112 84 F HN 0.505 nan 8.300 nan 0.000 0.584 85 E N 1.285 121.066 120.200 -0.697 0.000 2.107 85 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 85 E C 1.290 177.721 176.600 -0.282 0.000 0.982 85 E CA 1.667 57.759 56.400 -0.513 0.000 0.809 85 E CB -0.335 29.075 29.700 -0.484 0.000 0.756 85 E HN 0.526 nan 8.360 nan 0.000 0.459 86 D N -1.110 119.071 120.400 -0.365 0.000 2.317 86 D HA -0.024 4.616 4.640 -0.000 0.000 0.211 86 D C 1.095 177.331 176.300 -0.106 0.000 0.966 86 D CA 0.483 54.330 54.000 -0.257 0.000 0.876 86 D CB 0.003 40.608 40.800 -0.324 0.000 0.927 86 D HN 0.207 nan 8.370 nan 0.000 0.519 87 F N -0.082 119.857 119.950 -0.018 0.000 2.234 87 F HA -0.063 4.464 4.527 -0.000 0.000 0.296 87 F C 2.133 177.926 175.800 -0.011 0.000 1.089 87 F CA 0.159 58.156 58.000 -0.006 0.000 1.343 87 F CB 0.021 39.041 39.000 0.033 0.000 1.040 87 F HN -0.123 nan 8.300 nan 0.000 0.498 88 V N -0.125 119.909 119.914 0.200 0.000 2.719 88 V HA -0.164 3.956 4.120 -0.000 0.000 0.252 88 V C 1.684 177.817 176.094 0.065 0.000 1.065 88 V CA 1.483 63.877 62.300 0.156 0.000 1.086 88 V CB -0.438 31.516 31.823 0.217 0.000 0.700 88 V HN 0.291 nan 8.190 nan 0.000 0.467 89 E N 0.573 120.789 120.200 0.027 0.000 2.285 89 E HA -0.020 4.330 4.350 -0.000 0.000 0.194 89 E C 2.302 178.897 176.600 -0.009 0.000 0.997 89 E CA 0.834 57.239 56.400 0.008 0.000 0.845 89 E CB -0.285 29.402 29.700 -0.022 0.000 0.782 89 E HN 0.621 nan 8.360 nan 0.000 0.491 90 G N 1.341 110.132 108.800 -0.016 0.000 2.421 90 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 90 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 90 G C 1.510 176.359 174.900 -0.084 0.000 1.171 90 G CA 0.417 45.497 45.100 -0.033 0.000 0.775 90 G HN 0.107 nan 8.290 nan 0.000 0.543 91 L N -0.179 120.919 121.223 -0.207 0.000 2.395 91 L HA 0.147 4.487 4.340 -0.000 0.000 0.218 91 L C 2.730 179.315 176.870 -0.475 0.000 1.130 91 L CA 0.364 54.933 54.840 -0.451 0.000 0.826 91 L CB -0.112 41.395 42.059 -0.921 0.000 0.941 91 L HN 0.114 nan 8.230 nan 0.000 0.451 92 R N 0.103 120.491 120.500 -0.186 0.000 2.193 92 R HA -0.031 4.309 4.340 -0.000 0.000 0.213 92 R C 1.627 178.000 176.300 0.123 0.000 1.055 92 R CA 0.953 57.133 56.100 0.133 0.000 0.995 92 R CB -0.313 30.092 30.300 0.175 0.000 0.893 92 R HN 0.120 nan 8.270 nan 0.000 0.459 93 V N 0.474 120.438 119.914 0.083 0.000 3.541 93 V HA 0.042 4.162 4.120 -0.000 0.000 0.267 93 V C 1.381 177.576 176.094 0.168 0.000 1.213 93 V CA 0.806 63.166 62.300 0.100 0.000 1.149 93 V CB -0.535 31.329 31.823 0.068 0.000 0.822 93 V HN 0.280 nan 8.190 nan 0.000 0.462 94 F N 1.766 121.703 119.950 -0.022 0.000 2.754 94 F HA 0.137 4.664 4.527 -0.000 0.000 0.297 94 F C 0.549 176.368 175.800 0.031 0.000 1.122 94 F CA -0.127 57.866 58.000 -0.012 0.000 1.400 94 F CB 0.572 39.537 39.000 -0.059 0.000 1.117 94 F HN 0.443 nan 8.300 nan 0.000 0.587 95 D N -0.227 120.193 120.400 0.034 0.000 2.934 95 D HA 0.285 4.925 4.640 -0.000 0.000 0.230 95 D C -1.053 175.268 176.300 0.035 0.000 1.204 95 D CA -1.044 52.934 54.000 -0.036 0.000 0.873 95 D CB 1.142 41.945 40.800 0.006 0.000 1.645 95 D HN -0.124 nan 8.370 nan 0.000 0.502 96 K N 0.760 121.157 120.400 -0.005 0.000 2.188 96 K HA 0.393 4.713 4.320 -0.000 0.000 0.246 96 K C -0.117 176.495 176.600 0.021 0.000 1.026 96 K CA -0.408 55.885 56.287 0.010 0.000 0.871 96 K CB 0.076 32.571 32.500 -0.009 0.000 1.042 96 K HN 0.627 nan 8.250 nan 0.000 0.509 97 E N -2.167 118.043 120.200 0.017 0.000 8.964 97 E HA -0.155 4.195 4.350 -0.000 0.000 0.468 97 E C -0.225 176.390 176.600 0.025 0.000 1.286 97 E CA 0.789 57.197 56.400 0.014 0.000 2.235 97 E CB -0.663 29.038 29.700 0.001 0.000 1.018 97 E HN 0.900 nan 8.360 nan 0.000 0.273 98 G N 2.071 110.880 108.800 0.016 0.000 3.636 98 G HA2 0.262 4.222 3.960 -0.000 0.000 0.260 98 G HA3 0.262 4.222 3.960 -0.000 0.000 0.260 98 G C -0.279 174.622 174.900 0.002 0.000 1.014 98 G CA 0.186 45.297 45.100 0.019 0.000 1.797 98 G HN 0.348 nan 8.290 nan 0.000 0.637 99 N N 0.221 118.915 118.700 -0.009 0.000 2.516 99 N HA 0.163 4.903 4.740 -0.000 0.000 0.268 99 N C -0.243 175.188 175.510 -0.131 0.000 1.096 99 N CA -0.527 52.488 53.050 -0.058 0.000 0.954 99 N CB 1.691 40.144 38.487 -0.056 0.000 1.676 99 N HN 0.112 nan 8.380 nan 0.000 0.490 100 G N 1.804 110.428 108.800 -0.294 0.000 2.985 100 G HA2 0.272 4.232 3.960 -0.000 0.000 0.282 100 G HA3 0.272 4.232 3.960 -0.000 0.000 0.282 100 G C -0.192 174.132 174.900 -0.960 0.000 0.791 100 G CA 0.177 44.743 45.100 -0.889 0.000 1.934 100 G HN 0.492 nan 8.290 nan 0.000 0.563 101 T N -1.335 112.971 114.554 -0.414 0.000 2.890 101 T HA 0.514 4.864 4.350 -0.000 0.000 0.295 101 T C -0.426 174.320 174.700 0.077 0.000 0.993 101 T CA -0.721 61.286 62.100 -0.154 0.000 0.979 101 T CB 1.874 70.679 68.868 -0.105 0.000 0.967 101 T HN 0.057 nan 8.240 nan 0.000 0.441 102 V N 5.047 125.067 119.914 0.176 0.000 2.509 102 V HA 0.351 4.471 4.120 -0.000 0.000 0.284 102 V C 0.804 176.900 176.094 0.004 0.000 1.047 102 V CA -0.866 61.511 62.300 0.129 0.000 0.952 102 V CB 1.062 33.026 31.823 0.234 0.000 0.988 102 V HN 0.929 nan 8.190 nan 0.000 0.469 103 M N 3.322 122.890 119.600 -0.054 0.000 2.239 103 M HA 0.169 4.649 4.480 -0.000 0.000 0.348 103 M C 1.684 177.949 176.300 -0.058 0.000 1.239 103 M CA 0.628 55.892 55.300 -0.060 0.000 1.114 103 M CB 0.406 32.960 32.600 -0.076 0.000 1.641 103 M HN 0.890 nan 8.290 nan 0.000 0.453 104 G N 2.243 111.003 108.800 -0.067 0.000 2.681 104 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.220 104 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.220 104 G C 1.379 176.202 174.900 -0.128 0.000 1.210 104 G CA 1.350 46.396 45.100 -0.089 0.000 0.783 104 G HN 0.878 nan 8.290 nan 0.000 0.609 105 A N 0.120 122.844 122.820 -0.160 0.000 2.172 105 A HA 0.119 4.439 4.320 -0.000 0.000 0.216 105 A C 2.145 179.545 177.584 -0.306 0.000 1.154 105 A CA 1.773 53.602 52.037 -0.347 0.000 0.701 105 A CB -0.257 18.589 19.000 -0.256 0.000 0.789 105 A HN 0.564 nan 8.150 nan 0.000 0.465 106 E N -0.614 119.543 120.200 -0.072 0.000 2.072 106 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 106 E C 1.869 178.611 176.600 0.236 0.000 0.982 106 E CA 0.912 57.375 56.400 0.106 0.000 0.803 106 E CB -0.145 29.562 29.700 0.011 0.000 0.755 106 E HN 0.630 nan 8.360 nan 0.000 0.453 107 L N 0.703 122.013 121.223 0.145 0.000 2.179 107 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 107 L C 2.292 179.161 176.870 -0.001 0.000 1.096 107 L CA 0.718 55.619 54.840 0.102 0.000 0.779 107 L CB 0.096 42.164 42.059 0.016 0.000 0.922 107 L HN -0.005 nan 8.230 nan 0.000 0.443 108 R N -1.328 119.122 120.500 -0.084 0.000 2.090 108 R HA -0.111 4.229 4.340 -0.000 0.000 0.228 108 R C 1.953 178.253 176.300 0.001 0.000 1.110 108 R CA 1.522 57.568 56.100 -0.091 0.000 0.973 108 R CB -0.440 29.749 30.300 -0.186 0.000 0.869 108 R HN 0.559 nan 8.270 nan 0.000 0.440 109 H N -0.612 118.486 119.070 0.046 0.000 2.470 109 H HA 0.020 4.576 4.556 -0.000 0.000 0.289 109 H C 2.011 177.360 175.328 0.034 0.000 1.033 109 H CA 0.518 56.590 56.048 0.040 0.000 1.331 109 H CB 0.408 30.199 29.762 0.048 0.000 1.414 109 H HN -0.069 nan 8.280 nan 0.000 0.545 110 V N 0.724 120.725 119.914 0.145 0.000 2.548 110 V HA -0.163 3.957 4.120 -0.000 0.000 0.249 110 V C 2.051 178.148 176.094 0.005 0.000 1.055 110 V CA 1.021 63.350 62.300 0.049 0.000 1.065 110 V CB -0.147 31.650 31.823 -0.042 0.000 0.681 110 V HN 0.278 nan 8.190 nan 0.000 0.462 111 L N 0.272 121.503 121.223 0.014 0.000 2.313 111 L HA 0.182 4.522 4.340 -0.000 0.000 0.214 111 L C 2.198 179.082 176.870 0.023 0.000 1.119 111 L CA 1.846 56.690 54.840 0.008 0.000 0.809 111 L CB -0.517 41.554 42.059 0.021 0.000 0.933 111 L HN 0.205 nan 8.230 nan 0.000 0.449 112 A N -1.768 121.080 122.820 0.047 0.000 1.997 112 A HA 0.002 4.322 4.320 -0.000 0.000 0.212 112 A C 2.075 179.680 177.584 0.034 0.000 1.178 112 A CA 1.242 53.306 52.037 0.046 0.000 0.698 112 A CB -0.535 18.509 19.000 0.073 0.000 0.842 112 A HN 0.474 nan 8.150 nan 0.000 0.458 113 T N -3.354 111.223 114.554 0.038 0.000 3.010 113 T HA 0.464 4.814 4.350 -0.000 0.000 0.257 113 T C 0.186 174.893 174.700 0.012 0.000 1.020 113 T CA -0.179 61.934 62.100 0.022 0.000 0.938 113 T CB -0.193 68.689 68.868 0.024 0.000 1.049 113 T HN 0.100 nan 8.240 nan 0.000 0.522 114 L N 2.307 123.533 121.223 0.006 0.000 2.283 114 L HA 0.627 4.967 4.340 -0.000 0.000 0.281 114 L C 1.243 178.105 176.870 -0.015 0.000 1.033 114 L CA 0.019 54.855 54.840 -0.007 0.000 0.848 114 L CB 0.643 42.691 42.059 -0.019 0.000 1.226 114 L HN 0.577 nan 8.230 nan 0.000 0.429 115 G N 3.393 112.187 108.800 -0.011 0.000 2.742 115 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.255 115 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.255 115 G C -0.126 174.768 174.900 -0.010 0.000 1.322 115 G CA -0.503 44.590 45.100 -0.012 0.000 0.967 115 G HN 0.558 nan 8.290 nan 0.000 0.556 116 E N 2.372 122.564 120.200 -0.012 0.000 2.070 116 E HA 0.300 4.650 4.350 -0.000 0.000 0.282 116 E C -0.117 176.477 176.600 -0.009 0.000 1.104 116 E CA -0.458 55.935 56.400 -0.012 0.000 0.876 116 E CB 0.655 30.346 29.700 -0.015 0.000 1.055 116 E HN 0.225 nan 8.360 nan 0.000 0.401 117 K N 3.774 124.171 120.400 -0.005 0.000 2.395 117 K HA 0.065 4.385 4.320 -0.000 0.000 0.283 117 K C 0.060 176.662 176.600 0.003 0.000 1.068 117 K CA 0.332 56.619 56.287 0.001 0.000 1.039 117 K CB 0.182 32.683 32.500 0.001 0.000 0.924 117 K HN 0.371 nan 8.250 nan 0.000 0.468 118 M N 2.053 121.657 119.600 0.007 0.000 2.264 118 M HA 0.091 4.571 4.480 -0.000 0.000 0.352 118 M C 0.869 177.180 176.300 0.019 0.000 1.173 118 M CA -0.667 54.639 55.300 0.011 0.000 1.075 118 M CB 0.897 33.505 32.600 0.013 0.000 1.621 118 M HN 0.589 nan 8.290 nan 0.000 0.457 119 T N -0.969 113.596 114.554 0.018 0.000 2.855 119 T HA 0.059 4.409 4.350 -0.000 0.000 0.314 119 T C 0.958 175.676 174.700 0.029 0.000 1.077 119 T CA -0.157 61.956 62.100 0.022 0.000 1.095 119 T CB 0.973 69.852 68.868 0.018 0.000 0.987 119 T HN 0.698 nan 8.240 nan 0.000 0.546 120 E N 0.180 120.401 120.200 0.034 0.000 2.347 120 E HA -0.068 4.282 4.350 -0.000 0.000 0.196 120 E C 1.940 178.559 176.600 0.033 0.000 1.008 120 E CA 1.126 57.550 56.400 0.040 0.000 0.852 120 E CB -0.195 29.534 29.700 0.050 0.000 0.783 120 E HN 0.884 nan 8.360 nan 0.000 0.505 121 E N 0.312 120.529 120.200 0.028 0.000 2.072 121 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 121 E C 1.525 178.142 176.600 0.028 0.000 0.985 121 E CA 1.183 57.598 56.400 0.026 0.000 0.801 121 E CB 0.019 29.733 29.700 0.023 0.000 0.750 121 E HN 0.364 nan 8.360 nan 0.000 0.452 122 E N -0.153 120.064 120.200 0.028 0.000 2.152 122 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 122 E C 2.102 178.727 176.600 0.042 0.000 0.983 122 E CA 0.910 57.329 56.400 0.032 0.000 0.818 122 E CB 0.265 29.980 29.700 0.026 0.000 0.758 122 E HN 0.143 nan 8.360 nan 0.000 0.467 123 V N 1.449 121.387 119.914 0.040 0.000 2.427 123 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 123 V C 1.850 177.969 176.094 0.041 0.000 1.051 123 V CA 1.744 64.071 62.300 0.045 0.000 1.048 123 V CB -0.368 31.476 31.823 0.035 0.000 0.666 123 V HN 0.220 nan 8.190 nan 0.000 0.456 124 E N -0.026 120.194 120.200 0.033 0.000 2.208 124 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 124 E C 2.075 178.698 176.600 0.038 0.000 0.988 124 E CA 0.952 57.369 56.400 0.027 0.000 0.828 124 E CB -0.053 29.660 29.700 0.022 0.000 0.763 124 E HN 0.683 nan 8.360 nan 0.000 0.478 125 E N 0.270 120.496 120.200 0.044 0.000 2.358 125 E HA -0.041 4.309 4.350 -0.000 0.000 0.195 125 E C 1.557 178.200 176.600 0.071 0.000 1.010 125 E CA 0.393 56.822 56.400 0.048 0.000 0.856 125 E CB 0.221 29.945 29.700 0.040 0.000 0.795 125 E HN 0.235 nan 8.360 nan 0.000 0.504 126 L N -0.006 121.275 121.223 0.098 0.000 2.585 126 L HA 0.108 4.448 4.340 -0.000 0.000 0.226 126 L C 1.579 178.603 176.870 0.255 0.000 1.113 126 L CA 0.021 54.963 54.840 0.170 0.000 0.876 126 L CB 0.216 42.389 42.059 0.190 0.000 1.072 126 L HN 0.190 nan 8.230 nan 0.000 0.468 127 M N -0.920 118.761 119.600 0.135 0.000 2.367 127 M HA 0.106 4.586 4.480 -0.000 0.000 0.256 127 M C 0.815 177.155 176.300 0.066 0.000 1.091 127 M CA 0.281 55.624 55.300 0.072 0.000 1.049 127 M CB -0.404 32.180 32.600 -0.027 0.000 1.406 127 M HN -0.032 nan 8.290 nan 0.000 0.498 128 K N 1.724 122.164 120.400 0.066 0.000 2.315 128 K HA 0.266 4.586 4.320 -0.000 0.000 0.281 128 K C 0.921 177.553 176.600 0.053 0.000 1.086 128 K CA 1.039 57.354 56.287 0.046 0.000 1.042 128 K CB -0.211 32.312 32.500 0.039 0.000 0.949 128 K HN 0.478 nan 8.250 nan 0.000 0.450 129 G N 3.522 112.350 108.800 0.047 0.000 2.391 129 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.204 129 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.204 129 G C 0.743 175.687 174.900 0.074 0.000 1.012 129 G CA 0.063 45.191 45.100 0.046 0.000 0.651 129 G HN 0.599 nan 8.290 nan 0.000 0.494 130 Q N 0.476 120.346 119.800 0.116 0.000 2.376 130 Q HA 0.334 4.674 4.340 -0.000 0.000 0.206 130 Q C 0.964 177.009 176.000 0.075 0.000 0.921 130 Q CA 0.934 56.834 55.803 0.162 0.000 0.911 130 Q CB 0.536 29.459 28.738 0.309 0.000 1.032 130 Q HN 0.619 nan 8.270 nan 0.000 0.510 131 E N 2.307 122.523 120.200 0.028 0.000 2.109 131 E HA 0.046 4.396 4.350 -0.000 0.000 0.278 131 E C -0.829 175.771 176.600 -0.001 0.000 0.954 131 E CA -0.522 55.871 56.400 -0.011 0.000 0.779 131 E CB 0.694 30.365 29.700 -0.048 0.000 1.093 131 E HN 0.186 nan 8.360 nan 0.000 0.401 132 D N 2.327 122.726 120.400 -0.001 0.000 2.511 132 D HA -0.022 4.618 4.640 -0.000 0.000 0.276 132 D C 0.758 177.053 176.300 -0.008 0.000 1.220 132 D CA -0.262 53.738 54.000 -0.000 0.000 1.077 132 D CB 0.809 41.611 40.800 0.003 0.000 1.126 132 D HN 0.420 nan 8.370 nan 0.000 0.583 133 S N -0.804 114.893 115.700 -0.006 0.000 2.603 133 S HA -0.151 4.319 4.470 -0.000 0.000 0.229 133 S C 1.136 175.729 174.600 -0.011 0.000 0.972 133 S CA 0.324 58.519 58.200 -0.008 0.000 0.935 133 S CB -0.799 62.398 63.200 -0.005 0.000 0.769 133 S HN 0.558 nan 8.310 nan 0.000 0.536 134 N N 1.751 120.443 118.700 -0.013 0.000 2.494 134 N HA 0.103 4.843 4.740 -0.000 0.000 0.182 134 N C 1.340 176.836 175.510 -0.022 0.000 1.076 134 N CA 0.873 53.914 53.050 -0.016 0.000 0.908 134 N CB -1.140 37.337 38.487 -0.017 0.000 0.967 134 N HN 0.650 nan 8.380 nan 0.000 0.449 135 G N -0.780 108.005 108.800 -0.025 0.000 2.147 135 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 135 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 135 G C -0.484 174.392 174.900 -0.040 0.000 1.005 135 G CA 0.229 45.309 45.100 -0.033 0.000 0.713 135 G HN 0.512 nan 8.290 nan 0.000 0.515 136 C N 0.784 120.061 119.300 -0.039 0.000 2.346 136 C HA 0.608 5.068 4.460 -0.000 0.000 0.326 136 C C 0.639 175.600 174.990 -0.048 0.000 1.224 136 C CA -1.078 57.914 59.018 -0.043 0.000 1.408 136 C CB 0.427 28.142 27.740 -0.041 0.000 2.089 136 C HN 0.429 nan 8.230 nan 0.000 0.456 137 I N 3.873 124.408 120.570 -0.057 0.000 2.322 137 I HA 0.164 4.334 4.170 -0.000 0.000 0.292 137 I C 0.558 176.642 176.117 -0.055 0.000 1.060 137 I CA 0.262 61.515 61.300 -0.078 0.000 1.309 137 I CB 0.195 38.098 38.000 -0.162 0.000 1.415 137 I HN 0.646 nan 8.210 nan 0.000 0.492 138 N N 6.869 125.541 118.700 -0.047 0.000 2.399 138 N HA -0.013 4.727 4.740 -0.000 0.000 0.259 138 N C 0.503 176.028 175.510 0.025 0.000 1.160 138 N CA -0.174 52.816 53.050 -0.101 0.000 0.946 138 N CB 0.613 39.058 38.487 -0.070 0.000 1.156 138 N HN 0.593 nan 8.380 nan 0.000 0.489 139 Y N 2.087 122.469 120.300 0.137 0.000 2.529 139 Y HA 0.225 4.775 4.550 -0.000 0.000 0.290 139 Y C 1.336 177.356 175.900 0.201 0.000 1.177 139 Y CA -0.142 58.125 58.100 0.278 0.000 1.305 139 Y CB 0.023 38.658 38.460 0.291 0.000 1.047 139 Y HN 0.437 nan 8.280 nan 0.000 0.522 140 E N 1.395 121.666 120.200 0.119 0.000 2.072 140 E HA -0.064 4.286 4.350 -0.000 0.000 0.190 140 E C 2.268 178.885 176.600 0.029 0.000 0.982 140 E CA 0.986 57.449 56.400 0.106 0.000 0.803 140 E CB -0.096 29.610 29.700 0.009 0.000 0.755 140 E HN 0.583 nan 8.360 nan 0.000 0.453 141 A N 0.582 123.389 122.820 -0.022 0.000 2.021 141 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 141 A C 1.831 179.258 177.584 -0.261 0.000 1.163 141 A CA 0.229 52.135 52.037 -0.218 0.000 0.676 141 A CB -0.405 18.516 19.000 -0.131 0.000 0.818 141 A HN 0.301 nan 8.150 nan 0.000 0.453 142 F N 0.719 120.621 119.950 -0.079 0.000 2.146 142 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 142 F C 1.912 177.728 175.800 0.027 0.000 1.096 142 F CA 1.878 59.895 58.000 0.028 0.000 1.275 142 F CB -0.188 38.876 39.000 0.107 0.000 1.008 142 F HN 0.002 nan 8.300 nan 0.000 0.480 143 V N 0.788 120.619 119.914 -0.138 0.000 2.871 143 V HA -0.175 3.945 4.120 -0.000 0.000 0.256 143 V C 2.395 178.394 176.094 -0.158 0.000 1.082 143 V CA 1.662 63.823 62.300 -0.232 0.000 1.105 143 V CB -0.679 31.167 31.823 0.039 0.000 0.713 143 V HN 0.321 nan 8.190 nan 0.000 0.473 144 K N 0.133 120.439 120.400 -0.157 0.000 2.057 144 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 144 K C 2.031 178.558 176.600 -0.122 0.000 1.050 144 K CA 1.763 57.947 56.287 -0.171 0.000 0.935 144 K CB -0.191 32.159 32.500 -0.250 0.000 0.715 144 K HN 0.631 nan 8.250 nan 0.000 0.439 145 H N -0.432 118.593 119.070 -0.075 0.000 2.502 145 H HA 0.025 4.581 4.556 -0.000 0.000 0.283 145 H C 1.744 176.996 175.328 -0.126 0.000 1.015 145 H CA 0.390 56.395 56.048 -0.072 0.000 1.298 145 H CB 0.363 30.110 29.762 -0.024 0.000 1.411 145 H HN 0.137 nan 8.280 nan 0.000 0.556 146 I N 0.475 120.963 120.570 -0.136 0.000 2.617 146 I HA -0.145 4.025 4.170 -0.000 0.000 0.256 146 I C 1.492 177.528 176.117 -0.135 0.000 1.167 146 I CA 1.315 62.489 61.300 -0.210 0.000 1.469 146 I CB -0.400 37.328 38.000 -0.455 0.000 1.098 146 I HN 0.397 nan 8.210 nan 0.000 0.436 147 M N -0.559 118.977 119.600 -0.106 0.000 2.505 147 M HA 0.064 4.544 4.480 -0.000 0.000 0.230 147 M C 1.568 177.845 176.300 -0.038 0.000 1.153 147 M CA 0.170 55.433 55.300 -0.062 0.000 0.997 147 M CB -0.021 32.549 32.600 -0.049 0.000 1.606 147 M HN -0.035 nan 8.290 nan 0.000 0.481 148 S N -0.390 115.300 115.700 -0.017 0.000 2.501 148 S HA 0.085 4.555 4.470 -0.000 0.000 0.220 148 S C 0.711 175.310 174.600 -0.000 0.000 0.997 148 S CA -0.048 58.154 58.200 0.003 0.000 0.919 148 S CB 0.402 63.628 63.200 0.044 0.000 0.778 148 S HN 0.405 nan 8.310 nan 0.000 0.523 149 V N 0.000 119.910 119.914 -0.007 0.000 2.409 149 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 149 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 149 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 149 V HN 0.000 nan 8.190 nan 0.000 0.556