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 1m8q_1_C 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 0.401 120.828 120.400 0.045 0.000 3.612 4 K HA -0.123 4.197 4.320 -0.000 0.000 0.260 4 K C 0.420 177.017 176.600 -0.006 0.000 1.072 4 K CA 0.615 56.910 56.287 0.015 0.000 1.056 4 K CB -2.238 30.276 32.500 0.024 0.000 1.294 4 K HN 1.133 nan 8.250 nan 0.000 0.532 5 A N 1.707 124.534 122.820 0.012 0.000 2.500 5 A HA 0.236 4.556 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 1.183 53.218 52.037 -0.004 0.000 0.909 5 A CB -0.472 18.524 19.000 -0.006 0.000 0.958 5 A HN 0.465 nan 8.150 nan 0.000 0.535 6 A N 3.568 126.379 122.820 -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 -0.080 0.000 1.392 6 A CA 0.319 52.350 52.037 -0.011 0.000 1.060 6 A CB -0.486 18.518 19.000 0.007 0.000 1.134 6 A HN 1.959 nan 8.150 nan 0.000 0.542 7 A N 3.037 125.765 122.820 -0.154 0.000 2.671 7 A HA 0.387 4.707 4.320 -0.000 0.000 0.306 7 A C 0.303 177.658 177.584 -0.382 0.000 1.473 7 A CA -0.437 51.357 52.037 -0.405 0.000 1.155 7 A CB -0.167 18.317 19.000 -0.860 0.000 1.123 7 A HN 0.689 nan 8.150 nan 0.000 0.545 8 D N 1.221 121.484 120.400 -0.229 0.000 2.363 8 D HA -0.086 4.554 4.640 -0.000 0.000 0.226 8 D C 0.859 177.038 176.300 -0.202 0.000 1.020 8 D CA 0.754 54.665 54.000 -0.148 0.000 0.892 8 D CB 0.250 40.988 40.800 -0.102 0.000 0.900 8 D HN 0.664 nan 8.370 nan 0.000 0.531 9 D N -0.690 119.525 120.400 -0.308 0.000 2.347 9 D HA -0.095 4.545 4.640 -0.000 0.000 0.215 9 D C 1.350 177.508 176.300 -0.236 0.000 0.976 9 D CA 0.301 54.140 54.000 -0.268 0.000 0.884 9 D CB -0.010 40.628 40.800 -0.270 0.000 0.915 9 D HN 0.006 nan 8.370 nan 0.000 0.526 10 F N 0.793 120.585 119.950 -0.263 0.000 2.325 10 F HA 0.122 4.649 4.527 -0.000 0.000 0.299 10 F C 2.312 177.543 175.800 -0.949 0.000 1.090 10 F CA 0.589 58.266 58.000 -0.538 0.000 1.392 10 F CB -0.480 38.291 39.000 -0.382 0.000 1.053 10 F HN 0.012 nan 8.300 nan 0.000 0.521 11 K N 0.741 120.970 120.400 -0.285 0.000 2.243 11 K HA -0.089 4.231 4.320 -0.000 0.000 0.201 11 K C 1.527 178.014 176.600 -0.188 0.000 1.051 11 K CA 1.016 57.160 56.287 -0.238 0.000 0.970 11 K CB 0.029 32.363 32.500 -0.277 0.000 0.755 11 K HN 0.242 nan 8.250 nan 0.000 0.465 12 E N -0.069 120.016 120.200 -0.191 0.000 2.216 12 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 12 E C 1.686 178.200 176.600 -0.144 0.000 0.988 12 E CA 0.693 57.008 56.400 -0.142 0.000 0.834 12 E CB 0.145 29.763 29.700 -0.136 0.000 0.772 12 E HN 0.361 nan 8.360 nan 0.000 0.479 13 A N 0.402 123.108 122.820 -0.189 0.000 2.067 13 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 13 A C 1.688 179.279 177.584 0.012 0.000 1.156 13 A CA 0.382 52.318 52.037 -0.169 0.000 0.683 13 A CB -0.515 18.439 19.000 -0.075 0.000 0.808 13 A HN 0.192 nan 8.150 nan 0.000 0.455 14 F N -0.282 119.702 119.950 0.056 0.000 2.325 14 F HA 0.006 4.533 4.527 -0.000 0.000 0.299 14 F C 1.727 177.564 175.800 0.061 0.000 1.090 14 F CA 0.270 58.331 58.000 0.101 0.000 1.392 14 F CB -0.054 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 0.144 0.000 2.492 15 L HA -0.074 4.266 4.340 -0.000 0.000 0.223 15 L C 1.719 178.578 176.870 -0.018 0.000 1.132 15 L CA 0.474 55.345 54.840 0.052 0.000 0.850 15 L CB -0.246 41.809 42.059 -0.006 0.000 0.966 15 L HN 0.250 nan 8.230 nan 0.000 0.454 16 L N -2.045 119.104 121.223 -0.124 0.000 2.477 16 L HA 0.053 4.393 4.340 -0.000 0.000 0.220 16 L C 1.613 178.305 176.870 -0.296 0.000 1.106 16 L CA 0.553 55.226 54.840 -0.279 0.000 0.851 16 L CB -0.003 41.758 42.059 -0.497 0.000 0.994 16 L HN 0.173 nan 8.230 nan 0.000 0.462 17 F N -1.174 118.839 119.950 0.106 0.000 2.720 17 F HA 0.109 4.636 4.527 -0.000 0.000 0.301 17 F C 0.822 176.686 175.800 0.106 0.000 1.103 17 F CA -0.573 57.496 58.000 0.116 0.000 1.291 17 F CB 0.503 39.604 39.000 0.168 0.000 1.086 17 F HN -0.070 nan 8.300 nan 0.000 0.592 18 D N 0.981 121.529 120.400 0.247 0.000 2.365 18 D HA 0.126 4.766 4.640 -0.000 0.000 0.237 18 D C 1.020 177.385 176.300 0.108 0.000 1.190 18 D CA -0.041 54.059 54.000 0.167 0.000 0.867 18 D CB 0.728 41.615 40.800 0.145 0.000 1.050 18 D HN 0.138 nan 8.370 nan 0.000 0.491 19 R N 1.542 122.102 120.500 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 1.210 57.352 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 -3.897 110.687 114.554 0.051 0.000 3.022 20 T HA 0.173 4.523 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 0.479 62.602 62.100 0.038 0.000 1.013 20 T CB 0.729 69.619 68.868 0.038 0.000 0.982 20 T HN 0.303 nan 8.240 nan 0.000 0.508 21 G N 2.869 111.693 108.800 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 0.536 175.455 174.900 0.031 0.000 0.977 21 G CA 0.634 45.753 45.100 0.032 0.000 0.659 21 G HN 0.762 nan 8.290 nan 0.000 0.533 22 D N -0.474 119.948 120.400 0.037 0.000 2.340 22 D HA 0.413 5.053 4.640 -0.000 0.000 0.220 22 D C 1.499 177.825 176.300 0.043 0.000 1.039 22 D CA 0.828 54.849 54.000 0.035 0.000 0.866 22 D CB -0.509 40.311 40.800 0.033 0.000 0.913 22 D HN 1.708 nan 8.370 nan 0.000 0.523 23 A N -0.445 122.408 122.820 0.055 0.000 3.095 23 A HA -0.208 4.112 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 0.749 52.827 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 0.394 nan 8.150 nan 0.000 0.636 24 K N -0.688 119.762 120.400 0.083 0.000 2.371 24 K HA 0.821 5.141 4.320 -0.000 0.000 0.251 24 K C -0.667 175.986 176.600 0.089 0.000 0.934 24 K CA -0.623 55.711 56.287 0.080 0.000 0.798 24 K CB 2.281 34.814 32.500 0.055 0.000 1.204 24 K HN 0.353 nan 8.250 nan 0.000 0.427 25 I N 2.228 122.854 120.570 0.093 0.000 2.447 25 I HA 0.125 4.295 4.170 -0.000 0.000 0.287 25 I C 0.542 176.673 176.117 0.024 0.000 1.023 25 I CA -0.783 60.584 61.300 0.111 0.000 1.083 25 I CB 2.122 40.265 38.000 0.238 0.000 1.245 25 I HN 0.736 nan 8.210 nan 0.000 0.434 26 T N 2.388 116.949 114.554 0.011 0.000 2.855 26 T HA 0.147 4.497 4.350 -0.000 0.000 0.314 26 T C 1.266 175.906 174.700 -0.099 0.000 1.077 26 T CA 0.042 62.120 62.100 -0.036 0.000 1.095 26 T CB 1.390 70.248 68.868 -0.017 0.000 0.987 26 T HN 0.696 nan 8.240 nan 0.000 0.546 27 A N 1.646 124.394 122.820 -0.119 0.000 2.067 27 A HA 0.019 4.339 4.320 -0.000 0.000 0.219 27 A C 2.550 180.046 177.584 -0.147 0.000 1.158 27 A CA 1.441 53.375 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 1.176 nan 8.150 nan 0.000 0.452 28 S N -0.893 114.750 115.700 -0.096 0.000 2.522 28 S HA -0.082 4.388 4.470 -0.000 0.000 0.227 28 S C 1.552 176.107 174.600 -0.075 0.000 0.986 28 S CA 0.900 59.054 58.200 -0.075 0.000 0.929 28 S CB -0.226 62.946 63.200 -0.046 0.000 0.769 28 S HN 0.706 nan 8.310 nan 0.000 0.529 29 Q N 0.379 120.132 119.800 -0.078 0.000 2.408 29 Q HA 0.234 4.574 4.340 -0.000 0.000 0.205 29 Q C 1.751 177.702 176.000 -0.081 0.000 0.919 29 Q CA 0.315 56.081 55.803 -0.062 0.000 0.932 29 Q CB 0.028 28.765 28.738 -0.002 0.000 1.058 29 Q HN 0.453 nan 8.270 nan 0.000 0.517 30 V N 0.538 120.341 119.914 -0.186 0.000 2.626 30 V HA -0.158 3.962 4.120 -0.000 0.000 0.252 30 V C 2.139 178.158 176.094 -0.125 0.000 1.067 30 V CA 1.979 64.085 62.300 -0.324 0.000 1.081 30 V CB -0.870 30.539 31.823 -0.690 0.000 0.686 30 V HN 0.492 nan 8.190 nan 0.000 0.468 31 G N -0.030 108.703 108.800 -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 1.217 176.089 174.900 -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 0.358 120.715 120.400 -0.072 0.000 2.277 32 D HA 0.018 4.658 4.640 -0.000 0.000 0.208 32 D C 2.411 178.619 176.300 -0.154 0.000 0.962 32 D CA 0.316 54.257 54.000 -0.098 0.000 0.865 32 D CB 0.129 40.858 40.800 -0.119 0.000 0.939 32 D HN 0.389 nan 8.370 nan 0.000 0.510 33 I N 0.804 121.292 120.570 -0.136 0.000 2.876 33 I HA -0.043 4.127 4.170 -0.000 0.000 0.264 33 I C 2.323 178.482 176.117 0.071 0.000 1.204 33 I CA 0.182 61.390 61.300 -0.153 0.000 1.485 33 I CB 0.027 38.036 38.000 0.015 0.000 1.103 33 I HN -0.122 nan 8.210 nan 0.000 0.446 34 A N 1.149 124.042 122.820 0.122 0.000 1.968 34 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 34 A C 2.363 179.960 177.584 0.022 0.000 1.169 34 A CA 1.012 53.104 52.037 0.092 0.000 0.638 34 A CB -0.342 18.708 19.000 0.084 0.000 0.812 34 A HN 0.284 nan 8.150 nan 0.000 0.446 35 R N -0.502 120.002 120.500 0.006 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 1.034 57.135 56.100 0.002 0.000 0.980 35 R CB -0.307 29.986 30.300 -0.012 0.000 0.875 35 R HN 0.464 nan 8.270 nan 0.000 0.445 36 A N 0.562 123.394 122.820 0.020 0.000 2.206 36 A HA 0.047 4.367 4.320 -0.000 0.000 0.211 36 A C 1.727 179.385 177.584 0.123 0.000 1.158 36 A CA 0.609 52.700 52.037 0.091 0.000 0.761 36 A CB -0.060 19.024 19.000 0.140 0.000 0.801 36 A HN 0.165 nan 8.150 nan 0.000 0.473 37 L N -1.486 119.776 121.223 0.066 0.000 2.607 37 L HA 0.283 4.623 4.340 -0.000 0.000 0.228 37 L C 1.278 178.180 176.870 0.053 0.000 1.123 37 L CA 0.575 55.441 54.840 0.044 0.000 0.890 37 L CB 0.207 42.152 42.059 -0.190 0.000 1.103 37 L HN 0.508 nan 8.230 nan 0.000 0.468 38 G N 0.110 108.936 108.800 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 -0.298 174.619 174.900 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 -0.025 119.783 119.800 0.013 0.000 2.305 39 Q HA 0.391 4.731 4.340 -0.000 0.000 0.271 39 Q C -0.759 175.248 176.000 0.011 0.000 1.046 39 Q CA -0.713 55.096 55.803 0.010 0.000 0.798 39 Q CB 1.565 30.299 28.738 -0.006 0.000 1.286 39 Q HN 0.273 nan 8.270 nan 0.000 0.435 40 N N 2.894 121.605 118.700 0.018 0.000 3.112 40 N HA 0.280 5.020 4.740 -0.000 0.000 0.270 40 N C -2.470 173.047 175.510 0.012 0.000 1.385 40 N CA -1.096 51.961 53.050 0.011 0.000 0.986 40 N CB 0.837 39.332 38.487 0.014 0.000 1.261 40 N HN 0.220 nan 8.380 nan 0.000 0.495 41 P HA 0.135 nan 4.420 nan 0.000 0.280 41 P C 0.404 177.701 177.300 -0.006 0.000 1.244 41 P CA -0.233 62.868 63.100 0.001 0.000 0.784 41 P CB 0.589 32.285 31.700 -0.006 0.000 0.913 42 T N -0.561 113.991 114.554 -0.003 0.000 2.856 42 T HA 0.067 4.417 4.350 -0.000 0.000 0.306 42 T C 1.101 175.791 174.700 -0.017 0.000 1.062 42 T CA -0.147 61.948 62.100 -0.009 0.000 1.083 42 T CB -0.059 68.807 68.868 -0.003 0.000 0.984 42 T HN 0.289 nan 8.240 nan 0.000 0.542 43 N N 0.893 119.581 118.700 -0.020 0.000 2.381 43 N HA 0.026 4.766 4.740 -0.000 0.000 0.182 43 N C 2.099 177.593 175.510 -0.026 0.000 1.025 43 N CA 0.803 53.837 53.050 -0.026 0.000 0.888 43 N CB -0.219 38.253 38.487 -0.025 0.000 0.965 43 N HN 0.790 nan 8.380 nan 0.000 0.438 44 A N 0.823 123.631 122.820 -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 0.958 52.983 52.037 -0.020 0.000 0.652 44 A CB -0.251 18.740 19.000 -0.015 0.000 0.808 44 A HN 0.341 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 1.734 178.316 176.600 -0.030 0.000 0.979 45 E CA 0.873 57.260 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 1.218 121.767 120.570 -0.035 0.000 2.439 46 I HA -0.186 3.984 4.170 -0.000 0.000 0.251 46 I C 2.305 178.388 176.117 -0.057 0.000 1.139 46 I CA 0.718 61.987 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 0.992 119.664 118.700 -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 1.282 54.306 53.050 -0.043 0.000 0.849 47 N CB 0.120 38.586 38.487 -0.035 0.000 1.002 47 N HN -0.073 nan 8.380 nan 0.000 0.425 48 K N 0.936 121.316 120.400 -0.034 0.000 2.002 48 K HA 0.024 4.344 4.320 -0.000 0.000 0.209 48 K C 2.037 178.617 176.600 -0.034 0.000 1.048 48 K CA 0.897 57.166 56.287 -0.030 0.000 0.930 48 K CB -0.858 31.627 32.500 -0.024 0.000 0.714 48 K HN 0.297 nan 8.250 nan 0.000 0.438 49 I N 1.120 121.668 120.570 -0.037 0.000 2.145 49 I HA -0.356 3.814 4.170 -0.000 0.000 0.244 49 I C 2.229 178.316 176.117 -0.050 0.000 1.075 49 I CA 1.272 62.547 61.300 -0.041 0.000 1.332 49 I CB -0.436 37.536 38.000 -0.046 0.000 1.033 49 I HN 0.075 nan 8.210 nan 0.000 0.410 50 L N 0.418 121.606 121.223 -0.060 0.000 1.971 50 L HA -0.192 4.148 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 1.962 56.761 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 0.345 nan 8.230 nan 0.000 0.433 51 G N -0.378 108.396 108.800 -0.044 0.000 2.422 51 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 51 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 51 G C 1.372 176.253 174.900 -0.031 0.000 1.146 51 G CA 0.614 45.693 45.100 -0.035 0.000 0.769 51 G HN 0.338 nan 8.290 nan 0.000 0.547 52 N N 1.339 120.021 118.700 -0.031 0.000 2.037 52 N HA -0.101 4.639 4.740 -0.000 0.000 0.196 52 N C -0.945 174.549 175.510 -0.027 0.000 1.034 52 N CA 1.374 54.408 53.050 -0.027 0.000 0.861 52 N CB -1.241 37.230 38.487 -0.027 0.000 1.039 52 N HN 0.277 nan 8.380 nan 0.000 0.427 53 P HA 0.103 nan 4.420 nan 0.000 0.259 53 P C -0.265 177.015 177.300 -0.033 0.000 1.480 53 P CA 0.288 63.367 63.100 -0.034 0.000 0.842 53 P CB -0.454 31.221 31.700 -0.043 0.000 1.513 54 S N -1.560 114.122 115.700 -0.030 0.000 3.549 54 S HA -0.257 4.213 4.470 -0.000 0.000 0.366 54 S C -0.008 174.573 174.600 -0.032 0.000 1.012 54 S CA 0.803 58.986 58.200 -0.027 0.000 1.141 54 S CB -2.666 60.520 63.200 -0.023 0.000 0.910 54 S HN 0.424 nan 8.310 nan 0.000 0.471 55 K N 0.972 121.349 120.400 -0.039 0.000 2.265 55 K HA 0.393 4.713 4.320 -0.000 0.000 0.267 55 K C -0.214 176.359 176.600 -0.045 0.000 0.994 55 K CA -0.421 55.839 56.287 -0.046 0.000 0.860 55 K CB 1.122 33.586 32.500 -0.061 0.000 1.099 55 K HN 0.498 nan 8.250 nan 0.000 0.448 56 E N 2.474 122.649 120.200 -0.041 0.000 2.115 56 E HA 0.059 4.409 4.350 -0.000 0.000 0.282 56 E C -0.221 176.354 176.600 -0.042 0.000 0.987 56 E CA -0.220 56.157 56.400 -0.037 0.000 0.797 56 E CB 1.249 30.932 29.700 -0.029 0.000 1.086 56 E HN 0.494 nan 8.360 nan 0.000 0.397 57 E N 2.469 122.642 120.200 -0.044 0.000 2.476 57 E HA -0.000 4.350 4.350 -0.000 0.000 0.191 57 E C 0.904 177.482 176.600 -0.037 0.000 1.064 57 E CA 0.184 56.555 56.400 -0.048 0.000 0.866 57 E CB 0.274 29.942 29.700 -0.054 0.000 0.952 57 E HN 0.483 nan 8.360 nan 0.000 0.492 58 M N 0.157 119.739 119.600 -0.030 0.000 2.486 58 M HA 0.100 4.580 4.480 -0.000 0.000 0.264 58 M C 0.553 176.840 176.300 -0.021 0.000 1.125 58 M CA 0.656 55.941 55.300 -0.024 0.000 1.144 58 M CB -0.255 32.332 32.600 -0.021 0.000 1.353 58 M HN -0.042 nan 8.290 nan 0.000 0.466 59 N N 0.487 119.174 118.700 -0.022 0.000 2.459 59 N HA 0.467 5.207 4.740 -0.000 0.000 0.288 59 N C -0.472 175.026 175.510 -0.021 0.000 1.186 59 N CA -0.249 52.789 53.050 -0.019 0.000 0.917 59 N CB 1.226 39.702 38.487 -0.018 0.000 1.219 59 N HN 0.035 nan 8.380 nan 0.000 0.525 60 A N 0.282 123.092 122.820 -0.016 0.000 2.587 60 A HA 0.404 4.724 4.320 -0.000 0.000 0.233 60 A C 0.038 177.610 177.584 -0.021 0.000 1.049 60 A CA 0.373 52.401 52.037 -0.016 0.000 0.754 60 A CB -0.292 18.702 19.000 -0.010 0.000 0.977 60 A HN 0.734 nan 8.150 nan 0.000 0.509 61 A N 0.826 123.632 122.820 -0.024 0.000 2.539 61 A HA 0.880 5.200 4.320 -0.000 0.000 0.296 61 A C -0.157 177.412 177.584 -0.025 0.000 1.073 61 A CA 0.052 52.069 52.037 -0.032 0.000 0.700 61 A CB 1.332 20.301 19.000 -0.051 0.000 1.296 61 A HN 2.500 nan 8.150 nan 0.000 0.405 62 A N 0.645 123.449 122.820 -0.026 0.000 2.486 62 A HA 0.968 5.288 4.320 -0.000 0.000 0.289 62 A C -0.839 176.732 177.584 -0.022 0.000 1.176 62 A CA -0.586 51.444 52.037 -0.012 0.000 0.757 62 A CB 1.042 20.041 19.000 -0.001 0.000 1.337 62 A HN 0.973 nan 8.150 nan 0.000 0.423 63 I N -0.572 119.999 120.570 0.000 0.000 3.093 63 I HA 0.467 4.637 4.170 -0.000 0.000 0.308 63 I C -0.512 175.632 176.117 0.044 0.000 1.303 63 I CA -0.537 60.762 61.300 -0.002 0.000 0.975 63 I CB 2.744 40.706 38.000 -0.063 0.000 1.286 63 I HN 0.859 nan 8.210 nan 0.000 0.459 64 T N -1.069 113.516 114.554 0.050 0.000 2.876 64 T HA 0.376 4.726 4.350 -0.000 0.000 0.289 64 T C 0.430 175.207 174.700 0.129 0.000 1.014 64 T CA -0.574 61.586 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 0.563 nan 8.240 nan 0.000 0.458 65 F N 1.898 121.862 119.950 0.022 0.000 2.250 65 F HA -0.007 4.520 4.527 -0.000 0.000 0.301 65 F C 1.825 177.676 175.800 0.085 0.000 1.077 65 F CA 1.366 59.386 58.000 0.033 0.000 1.348 65 F CB 0.011 39.072 39.000 0.102 0.000 1.040 65 F HN 0.678 nan 8.300 nan 0.000 0.509 66 E N 0.265 120.443 120.200 -0.036 0.000 2.482 66 E HA -0.099 4.251 4.350 -0.000 0.000 0.196 66 E C 1.548 178.085 176.600 -0.105 0.000 1.047 66 E CA 0.966 57.292 56.400 -0.123 0.000 0.869 66 E CB -0.069 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 -1.213 118.946 120.200 -0.068 0.000 2.372 67 E HA 0.054 4.404 4.350 -0.000 0.000 0.201 67 E C 1.004 177.580 176.600 -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 1.525 121.342 119.950 -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 0.387 58.240 58.000 -0.244 0.000 1.343 68 F CB -0.149 38.576 39.000 -0.458 0.000 1.040 68 F HN -0.003 nan 8.300 nan 0.000 0.498 69 L N 1.813 123.021 121.223 -0.026 0.000 1.976 69 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 69 L C -0.774 176.087 176.870 -0.015 0.000 1.071 69 L CA 2.254 57.047 54.840 -0.079 0.000 0.746 69 L CB -1.999 39.811 42.059 -0.415 0.000 0.890 69 L HN -0.067 nan 8.230 nan 0.000 0.432 70 P HA -0.128 nan 4.420 nan 0.000 0.223 70 P C 1.842 179.141 177.300 -0.002 0.000 1.151 70 P CA 1.559 64.647 63.100 -0.020 0.000 0.787 70 P CB -0.170 31.510 31.700 -0.033 0.000 0.788 71 M N -1.643 117.965 119.600 0.013 0.000 2.349 71 M HA -0.032 4.447 4.480 -0.000 0.000 0.266 71 M C 1.882 178.206 176.300 0.039 0.000 1.076 71 M CA 1.067 56.368 55.300 0.001 0.000 1.126 71 M CB -0.570 31.995 32.600 -0.060 0.000 1.392 71 M HN -0.062 nan 8.290 nan 0.000 0.440 72 L N 0.466 121.749 121.223 0.099 0.000 2.240 72 L HA -0.107 4.233 4.340 -0.000 0.000 0.211 72 L C 2.068 178.936 176.870 -0.003 0.000 1.106 72 L CA 1.777 56.651 54.840 0.057 0.000 0.793 72 L CB -0.297 41.783 42.059 0.035 0.000 0.927 72 L HN 0.262 nan 8.230 nan 0.000 0.446 73 Q N -1.012 118.793 119.800 0.008 0.000 2.389 73 Q HA 0.084 4.424 4.340 -0.000 0.000 0.204 73 Q C 2.046 178.051 176.000 0.008 0.000 0.944 73 Q CA 0.863 56.672 55.803 0.010 0.000 0.908 73 Q CB -0.061 28.688 28.738 0.019 0.000 1.002 73 Q HN 0.626 nan 8.270 nan 0.000 0.493 74 A N 0.563 123.385 122.820 0.004 0.000 2.081 74 A HA 0.200 4.520 4.320 -0.000 0.000 0.214 74 A C 2.067 179.651 177.584 -0.001 0.000 1.158 74 A CA 0.950 52.986 52.037 -0.001 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 -0.486 122.334 122.820 0.000 0.000 2.132 75 A HA 0.461 4.781 4.320 -0.000 0.000 0.213 75 A C 2.146 179.733 177.584 0.005 0.000 1.154 75 A CA 1.110 53.147 52.037 0.001 0.000 0.753 75 A CB -0.487 18.514 19.000 0.001 0.000 0.826 75 A HN 0.842 nan 8.150 nan 0.000 0.469 76 A N 0.414 123.237 122.820 0.005 0.000 2.168 76 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 76 A C 1.557 179.153 177.584 0.020 0.000 1.152 76 A CA 1.084 53.128 52.037 0.012 0.000 0.716 76 A CB -0.405 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 0.698 119.407 118.700 0.016 0.000 2.446 77 N HA -0.058 4.682 4.740 -0.000 0.000 0.179 77 N C 0.306 175.827 175.510 0.017 0.000 1.054 77 N CA 0.517 53.577 53.050 0.017 0.000 0.905 77 N CB -0.186 38.309 38.487 0.012 0.000 0.973 77 N HN 0.427 nan 8.380 nan 0.000 0.448 78 N N 1.367 120.077 118.700 0.017 0.000 2.383 78 N HA -0.031 4.709 4.740 -0.000 0.000 0.192 78 N C 1.309 176.837 175.510 0.030 0.000 1.141 78 N CA 0.205 53.267 53.050 0.019 0.000 0.851 78 N CB 0.191 38.688 38.487 0.015 0.000 0.976 78 N HN 0.553 nan 8.380 nan 0.000 0.465 79 K N 0.014 120.434 120.400 0.033 0.000 2.504 79 K HA 0.035 4.355 4.320 -0.000 0.000 0.195 79 K C 0.038 176.668 176.600 0.049 0.000 1.036 79 K CA 0.721 57.036 56.287 0.046 0.000 0.984 79 K CB 0.218 32.745 32.500 0.045 0.000 0.788 79 K HN -0.166 nan 8.250 nan 0.000 0.488 80 D N 1.648 122.069 120.400 0.035 0.000 2.363 80 D HA -0.110 4.530 4.640 -0.000 0.000 0.226 80 D C 1.464 177.774 176.300 0.017 0.000 1.020 80 D CA 0.666 54.681 54.000 0.026 0.000 0.892 80 D CB 0.272 41.081 40.800 0.015 0.000 0.900 80 D HN 0.461 nan 8.370 nan 0.000 0.531 81 Q N 0.415 120.233 119.800 0.029 0.000 2.425 81 Q HA 0.055 4.395 4.340 -0.000 0.000 0.204 81 Q C 0.817 176.846 176.000 0.049 0.000 0.933 81 Q CA 0.091 55.909 55.803 0.026 0.000 0.939 81 Q CB 0.251 29.014 28.738 0.043 0.000 1.044 81 Q HN 0.066 nan 8.270 nan 0.000 0.513 82 G N 1.182 110.037 108.800 0.091 0.000 3.343 82 G HA2 0.072 4.032 3.960 -0.000 0.000 0.264 82 G HA3 0.072 4.032 3.960 -0.000 0.000 0.264 82 G C -0.515 174.423 174.900 0.063 0.000 0.884 82 G CA -0.181 45.039 45.100 0.199 0.000 1.916 82 G HN 0.112 nan 8.290 nan 0.000 0.618 83 T N 0.697 115.095 114.554 -0.260 0.000 2.744 83 T HA 0.329 4.679 4.350 -0.000 0.000 0.291 83 T C 1.206 175.493 174.700 -0.688 0.000 0.957 83 T CA -0.844 61.056 62.100 -0.333 0.000 1.002 83 T CB 0.246 68.920 68.868 -0.324 0.000 0.919 83 T HN 0.428 nan 8.240 nan 0.000 0.468 84 F N 3.227 122.989 119.950 -0.313 0.000 2.748 84 F HA 0.349 4.876 4.527 -0.000 0.000 0.299 84 F C 1.606 177.333 175.800 -0.123 0.000 1.154 84 F CA 0.020 57.952 58.000 -0.114 0.000 1.446 84 F CB -0.472 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 1.285 121.067 120.200 -0.696 0.000 2.107 85 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 85 E C 1.292 177.724 176.600 -0.281 0.000 0.982 85 E CA 1.670 57.763 56.400 -0.512 0.000 0.809 85 E CB -0.336 29.073 29.700 -0.484 0.000 0.756 85 E HN 0.527 nan 8.360 nan 0.000 0.459 86 D N -1.112 119.069 120.400 -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 -0.105 0.000 0.966 86 D CA 0.481 54.327 54.000 -0.256 0.000 0.876 86 D CB 0.003 40.609 40.800 -0.323 0.000 0.927 86 D HN 0.206 nan 8.370 nan 0.000 0.519 87 F N -0.083 119.856 119.950 -0.018 0.000 2.234 87 F HA -0.063 4.464 4.527 -0.000 0.000 0.296 87 F C 2.132 177.925 175.800 -0.011 0.000 1.089 87 F CA 0.160 58.157 58.000 -0.006 0.000 1.343 87 F CB 0.023 39.043 39.000 0.033 0.000 1.040 87 F HN -0.123 nan 8.300 nan 0.000 0.498 88 V N -0.129 119.905 119.914 0.200 0.000 2.719 88 V HA -0.163 3.957 4.120 -0.000 0.000 0.252 88 V C 1.685 177.818 176.094 0.065 0.000 1.065 88 V CA 1.481 63.875 62.300 0.156 0.000 1.086 88 V CB -0.435 31.518 31.823 0.217 0.000 0.700 88 V HN 0.290 nan 8.190 nan 0.000 0.467 89 E N 0.573 120.790 120.200 0.028 0.000 2.285 89 E HA -0.020 4.330 4.350 -0.000 0.000 0.194 89 E C 2.302 178.896 176.600 -0.009 0.000 0.997 89 E CA 0.835 57.240 56.400 0.008 0.000 0.845 89 E CB -0.284 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 1.336 110.127 108.800 -0.016 0.000 2.421 90 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.216 90 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.216 90 G C 1.509 176.359 174.900 -0.084 0.000 1.171 90 G CA 0.415 45.496 45.100 -0.032 0.000 0.775 90 G HN 0.107 nan 8.290 nan 0.000 0.543 91 L N -0.180 120.918 121.223 -0.208 0.000 2.395 91 L HA 0.148 4.488 4.340 -0.000 0.000 0.218 91 L C 2.729 179.315 176.870 -0.473 0.000 1.130 91 L CA 0.362 54.932 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 0.108 120.496 120.500 -0.186 0.000 2.193 92 R HA -0.032 4.308 4.340 -0.000 0.000 0.213 92 R C 1.627 178.001 176.300 0.123 0.000 1.055 92 R CA 0.954 57.134 56.100 0.133 0.000 0.995 92 R CB -0.314 30.091 30.300 0.175 0.000 0.893 92 R HN 0.120 nan 8.270 nan 0.000 0.459 93 V N 0.476 120.440 119.914 0.084 0.000 3.541 93 V HA 0.042 4.162 4.120 -0.000 0.000 0.267 93 V C 1.380 177.575 176.094 0.168 0.000 1.213 93 V CA 0.806 63.166 62.300 0.100 0.000 1.149 93 V CB -0.536 31.328 31.823 0.068 0.000 0.822 93 V HN 0.280 nan 8.190 nan 0.000 0.462 94 F N 1.768 121.705 119.950 -0.022 0.000 2.754 94 F HA 0.138 4.665 4.527 -0.000 0.000 0.297 94 F C 0.544 176.363 175.800 0.031 0.000 1.122 94 F CA -0.129 57.864 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 -0.226 120.194 120.400 0.034 0.000 2.934 95 D HA 0.284 4.924 4.640 -0.000 0.000 0.230 95 D C -1.052 175.269 176.300 0.035 0.000 1.204 95 D CA -1.045 52.933 54.000 -0.036 0.000 0.873 95 D CB 1.139 41.942 40.800 0.006 0.000 1.645 95 D HN -0.124 nan 8.370 nan 0.000 0.502 96 K N 0.772 121.169 120.400 -0.005 0.000 2.188 96 K HA 0.390 4.710 4.320 -0.000 0.000 0.246 96 K C -0.113 176.499 176.600 0.021 0.000 1.026 96 K CA -0.403 55.890 56.287 0.010 0.000 0.871 96 K CB 0.076 32.570 32.500 -0.009 0.000 1.042 96 K HN 0.628 nan 8.250 nan 0.000 0.509 97 E N -2.172 118.039 120.200 0.017 0.000 8.964 97 E HA -0.155 4.195 4.350 -0.000 0.000 0.468 97 E C -0.223 176.392 176.600 0.025 0.000 1.286 97 E CA 0.791 57.200 56.400 0.014 0.000 2.235 97 E CB -0.666 29.035 29.700 0.002 0.000 1.018 97 E HN 0.900 nan 8.360 nan 0.000 0.273 98 G N 2.060 110.870 108.800 0.016 0.000 3.636 98 G HA2 0.263 4.223 3.960 -0.000 0.000 0.260 98 G HA3 0.263 4.223 3.960 -0.000 0.000 0.260 98 G C -0.282 174.620 174.900 0.002 0.000 1.014 98 G CA 0.184 45.295 45.100 0.019 0.000 1.797 98 G HN 0.347 nan 8.290 nan 0.000 0.637 99 N N 0.221 118.916 118.700 -0.009 0.000 2.516 99 N HA 0.164 4.904 4.740 -0.000 0.000 0.268 99 N C -0.248 175.183 175.510 -0.131 0.000 1.096 99 N CA -0.527 52.488 53.050 -0.058 0.000 0.954 99 N CB 1.696 40.149 38.487 -0.056 0.000 1.676 99 N HN 0.112 nan 8.380 nan 0.000 0.490 100 G N 1.805 110.428 108.800 -0.294 0.000 2.985 100 G HA2 0.274 4.233 3.960 -0.000 0.000 0.282 100 G HA3 0.274 4.233 3.960 -0.000 0.000 0.282 100 G C -0.193 174.131 174.900 -0.959 0.000 0.791 100 G CA 0.173 44.741 45.100 -0.887 0.000 1.934 100 G HN 0.492 nan 8.290 nan 0.000 0.563 101 T N -1.332 112.974 114.554 -0.414 0.000 2.890 101 T HA 0.515 4.864 4.350 -0.000 0.000 0.295 101 T C -0.427 174.319 174.700 0.077 0.000 0.993 101 T CA -0.721 61.287 62.100 -0.154 0.000 0.979 101 T CB 1.876 70.681 68.868 -0.105 0.000 0.967 101 T HN 0.058 nan 8.240 nan 0.000 0.441 102 V N 5.044 125.063 119.914 0.176 0.000 2.509 102 V HA 0.352 4.472 4.120 -0.000 0.000 0.284 102 V C 0.800 176.896 176.094 0.004 0.000 1.047 102 V CA -0.867 61.510 62.300 0.129 0.000 0.952 102 V CB 1.069 33.032 31.823 0.234 0.000 0.988 102 V HN 0.929 nan 8.190 nan 0.000 0.469 103 M N 3.320 122.887 119.600 -0.054 0.000 2.239 103 M HA 0.171 4.651 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 0.624 55.887 55.300 -0.060 0.000 1.114 103 M CB 0.410 32.965 32.600 -0.076 0.000 1.641 103 M HN 0.889 nan 8.290 nan 0.000 0.453 104 G N 2.242 111.002 108.800 -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 1.380 176.203 174.900 -0.128 0.000 1.210 104 G CA 1.351 46.398 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 2.145 179.544 177.584 -0.307 0.000 1.154 105 A CA 1.773 53.602 52.037 -0.348 0.000 0.701 105 A CB -0.257 18.590 19.000 -0.255 0.000 0.789 105 A HN 0.564 nan 8.150 nan 0.000 0.465 106 E N -0.615 119.541 120.200 -0.072 0.000 2.072 106 E HA -0.068 4.282 4.350 -0.000 0.000 0.190 106 E C 1.870 178.611 176.600 0.235 0.000 0.982 106 E CA 0.910 57.373 56.400 0.105 0.000 0.803 106 E CB -0.145 29.562 29.700 0.011 0.000 0.755 106 E HN 0.629 nan 8.360 nan 0.000 0.453 107 L N 0.705 122.015 121.223 0.144 0.000 2.179 107 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 107 L C 2.294 179.163 176.870 -0.002 0.000 1.096 107 L CA 0.720 55.620 54.840 0.101 0.000 0.779 107 L CB 0.095 42.163 42.059 0.015 0.000 0.922 107 L HN -0.005 nan 8.230 nan 0.000 0.443 108 R N -1.325 119.124 120.500 -0.085 0.000 2.090 108 R HA -0.112 4.228 4.340 -0.000 0.000 0.228 108 R C 1.953 178.253 176.300 -0.000 0.000 1.110 108 R CA 1.531 57.576 56.100 -0.092 0.000 0.973 108 R CB -0.442 29.746 30.300 -0.187 0.000 0.869 108 R HN 0.559 nan 8.270 nan 0.000 0.440 109 H N -0.614 118.483 119.070 0.045 0.000 2.470 109 H HA 0.021 4.577 4.556 -0.000 0.000 0.289 109 H C 2.012 177.360 175.328 0.034 0.000 1.033 109 H CA 0.514 56.586 56.048 0.040 0.000 1.331 109 H CB 0.410 30.201 29.762 0.048 0.000 1.414 109 H HN -0.069 nan 8.280 nan 0.000 0.545 110 V N 0.724 120.726 119.914 0.145 0.000 2.548 110 V HA -0.163 3.957 4.120 -0.000 0.000 0.249 110 V C 2.052 178.149 176.094 0.005 0.000 1.055 110 V CA 1.025 63.354 62.300 0.049 0.000 1.065 110 V CB -0.149 31.648 31.823 -0.042 0.000 0.681 110 V HN 0.278 nan 8.190 nan 0.000 0.462 111 L N 0.270 121.502 121.223 0.014 0.000 2.313 111 L HA 0.183 4.523 4.340 -0.000 0.000 0.214 111 L C 2.199 179.083 176.870 0.023 0.000 1.119 111 L CA 1.843 56.688 54.840 0.008 0.000 0.809 111 L CB -0.518 41.553 42.059 0.021 0.000 0.933 111 L HN 0.205 nan 8.230 nan 0.000 0.449 112 A N -1.763 121.085 122.820 0.047 0.000 1.997 112 A HA 0.001 4.321 4.320 -0.000 0.000 0.212 112 A C 2.078 179.682 177.584 0.034 0.000 1.178 112 A CA 1.246 53.311 52.037 0.046 0.000 0.698 112 A CB -0.537 18.506 19.000 0.073 0.000 0.842 112 A HN 0.474 nan 8.150 nan 0.000 0.458 113 T N -3.351 111.226 114.554 0.038 0.000 3.010 113 T HA 0.463 4.812 4.350 -0.000 0.000 0.257 113 T C 0.191 174.898 174.700 0.012 0.000 1.020 113 T CA -0.179 61.935 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 2.315 123.541 121.223 0.006 0.000 2.283 114 L HA 0.627 4.967 4.340 -0.000 0.000 0.281 114 L C 1.245 178.106 176.870 -0.015 0.000 1.033 114 L CA 0.024 54.859 54.840 -0.007 0.000 0.848 114 L CB 0.633 42.681 42.059 -0.019 0.000 1.226 114 L HN 0.579 nan 8.230 nan 0.000 0.429 115 G N 3.394 112.188 108.800 -0.010 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 -0.130 174.764 174.900 -0.010 0.000 1.322 115 G CA -0.506 44.587 45.100 -0.012 0.000 0.967 115 G HN 0.558 nan 8.290 nan 0.000 0.556 116 E N 2.371 122.564 120.200 -0.012 0.000 2.070 116 E HA 0.299 4.649 4.350 -0.000 0.000 0.282 116 E C -0.115 176.480 176.600 -0.009 0.000 1.104 116 E CA -0.458 55.935 56.400 -0.012 0.000 0.876 116 E CB 0.652 30.343 29.700 -0.015 0.000 1.055 116 E HN 0.226 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 0.063 4.383 4.320 -0.000 0.000 0.283 117 K C 0.062 176.664 176.600 0.003 0.000 1.068 117 K CA 0.339 56.627 56.287 0.001 0.000 1.039 117 K CB 0.178 32.679 32.500 0.001 0.000 0.924 117 K HN 0.371 nan 8.250 nan 0.000 0.468 118 M N 2.056 121.661 119.600 0.007 0.000 2.264 118 M HA 0.090 4.570 4.480 -0.000 0.000 0.352 118 M C 0.870 177.181 176.300 0.019 0.000 1.173 118 M CA -0.666 54.641 55.300 0.011 0.000 1.075 118 M CB 0.892 33.500 32.600 0.013 0.000 1.621 118 M HN 0.589 nan 8.290 nan 0.000 0.457 119 T N -0.966 113.598 114.554 0.018 0.000 2.855 119 T HA 0.059 4.409 4.350 -0.000 0.000 0.314 119 T C 0.957 175.674 174.700 0.029 0.000 1.077 119 T CA -0.157 61.956 62.100 0.022 0.000 1.095 119 T CB 0.972 69.851 68.868 0.018 0.000 0.987 119 T HN 0.698 nan 8.240 nan 0.000 0.546 120 E N 0.178 120.398 120.200 0.034 0.000 2.347 120 E HA -0.067 4.283 4.350 -0.000 0.000 0.196 120 E C 1.938 178.557 176.600 0.033 0.000 1.008 120 E CA 1.115 57.539 56.400 0.040 0.000 0.852 120 E CB -0.194 29.536 29.700 0.050 0.000 0.783 120 E HN 0.884 nan 8.360 nan 0.000 0.505 121 E N 0.311 120.528 120.200 0.028 0.000 2.072 121 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 121 E C 1.519 178.136 176.600 0.028 0.000 0.985 121 E CA 1.177 57.593 56.400 0.026 0.000 0.801 121 E CB 0.021 29.735 29.700 0.023 0.000 0.750 121 E HN 0.364 nan 8.360 nan 0.000 0.452 122 E N -0.151 120.066 120.200 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 0.908 57.327 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 1.451 121.389 119.914 0.040 0.000 2.427 123 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 123 V C 1.852 177.971 176.094 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 -0.024 120.195 120.200 0.033 0.000 2.208 124 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 124 E C 2.077 178.700 176.600 0.038 0.000 0.988 124 E CA 0.960 57.377 56.400 0.027 0.000 0.828 124 E CB -0.054 29.659 29.700 0.022 0.000 0.763 124 E HN 0.683 nan 8.360 nan 0.000 0.478 125 E N 0.274 120.500 120.200 0.044 0.000 2.358 125 E HA -0.042 4.308 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 0.396 56.825 56.400 0.048 0.000 0.856 125 E CB 0.220 29.944 29.700 0.040 0.000 0.795 125 E HN 0.234 nan 8.360 nan 0.000 0.504 126 L N 0.001 121.282 121.223 0.097 0.000 2.585 126 L HA 0.109 4.449 4.340 -0.000 0.000 0.226 126 L C 1.573 178.596 176.870 0.255 0.000 1.113 126 L CA 0.016 54.959 54.840 0.170 0.000 0.876 126 L CB 0.218 42.391 42.059 0.190 0.000 1.072 126 L HN 0.190 nan 8.230 nan 0.000 0.468 127 M N -0.923 118.757 119.600 0.135 0.000 2.367 127 M HA 0.106 4.586 4.480 -0.000 0.000 0.256 127 M C 0.813 177.152 176.300 0.066 0.000 1.091 127 M CA 0.280 55.623 55.300 0.072 0.000 1.049 127 M CB -0.402 32.182 32.600 -0.027 0.000 1.406 127 M HN -0.032 nan 8.290 nan 0.000 0.498 128 K N 1.720 122.160 120.400 0.066 0.000 2.315 128 K HA 0.266 4.586 4.320 -0.000 0.000 0.281 128 K C 0.924 177.555 176.600 0.053 0.000 1.086 128 K CA 1.042 57.357 56.287 0.046 0.000 1.042 128 K CB -0.204 32.319 32.500 0.039 0.000 0.949 128 K HN 0.478 nan 8.250 nan 0.000 0.450 129 G N 3.532 112.360 108.800 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 0.742 175.687 174.900 0.074 0.000 1.012 129 G CA 0.066 45.193 45.100 0.046 0.000 0.651 129 G HN 0.599 nan 8.290 nan 0.000 0.494 130 Q N 0.474 120.344 119.800 0.116 0.000 2.376 130 Q HA 0.335 4.675 4.340 -0.000 0.000 0.206 130 Q C 0.959 177.004 176.000 0.075 0.000 0.921 130 Q CA 0.926 56.826 55.803 0.161 0.000 0.911 130 Q CB 0.543 29.466 28.738 0.309 0.000 1.032 130 Q HN 0.619 nan 8.270 nan 0.000 0.510 131 E N 2.304 122.521 120.200 0.028 0.000 2.109 131 E HA 0.046 4.396 4.350 -0.000 0.000 0.278 131 E C -0.828 175.772 176.600 -0.001 0.000 0.954 131 E CA -0.522 55.871 56.400 -0.011 0.000 0.779 131 E CB 0.695 30.366 29.700 -0.048 0.000 1.093 131 E HN 0.186 nan 8.360 nan 0.000 0.401 132 D N 2.325 122.724 120.400 -0.001 0.000 2.511 132 D HA -0.021 4.619 4.640 -0.000 0.000 0.276 132 D C 0.757 177.052 176.300 -0.008 0.000 1.220 132 D CA -0.263 53.736 54.000 -0.000 0.000 1.077 132 D CB 0.807 41.609 40.800 0.003 0.000 1.126 132 D HN 0.420 nan 8.370 nan 0.000 0.583 133 S N -0.809 114.888 115.700 -0.006 0.000 2.603 133 S HA -0.150 4.320 4.470 -0.000 0.000 0.229 133 S C 1.132 175.725 174.600 -0.011 0.000 0.972 133 S CA 0.319 58.515 58.200 -0.008 0.000 0.935 133 S CB -0.799 62.399 63.200 -0.005 0.000 0.769 133 S HN 0.557 nan 8.310 nan 0.000 0.536 134 N N 1.740 120.432 118.700 -0.013 0.000 2.494 134 N HA 0.105 4.845 4.740 -0.000 0.000 0.182 134 N C 1.336 176.833 175.510 -0.022 0.000 1.076 134 N CA 0.865 53.905 53.050 -0.016 0.000 0.908 134 N CB -1.132 37.345 38.487 -0.017 0.000 0.967 134 N HN 0.648 nan 8.380 nan 0.000 0.449 135 G N -0.779 108.006 108.800 -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 0.228 45.308 45.100 -0.033 0.000 0.713 135 G HN 0.511 nan 8.290 nan 0.000 0.515 136 C N 0.780 120.057 119.300 -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 -1.079 57.913 59.018 -0.043 0.000 1.408 136 C CB 0.431 28.146 27.740 -0.041 0.000 2.089 136 C HN 0.429 nan 8.230 nan 0.000 0.456 137 I N 3.868 124.404 120.570 -0.057 0.000 2.322 137 I HA 0.163 4.333 4.170 -0.000 0.000 0.292 137 I C 0.560 176.644 176.117 -0.055 0.000 1.060 137 I CA 0.263 61.516 61.300 -0.078 0.000 1.309 137 I CB 0.193 38.095 38.000 -0.162 0.000 1.415 137 I HN 0.646 nan 8.210 nan 0.000 0.492 138 N N 6.870 125.542 118.700 -0.046 0.000 2.399 138 N HA -0.013 4.727 4.740 -0.000 0.000 0.259 138 N C 0.502 176.027 175.510 0.026 0.000 1.160 138 N CA -0.173 52.817 53.050 -0.100 0.000 0.946 138 N CB 0.611 39.056 38.487 -0.070 0.000 1.156 138 N HN 0.593 nan 8.380 nan 0.000 0.489 139 Y N 2.080 122.462 120.300 0.137 0.000 2.529 139 Y HA 0.225 4.775 4.550 -0.000 0.000 0.290 139 Y C 1.334 177.354 175.900 0.201 0.000 1.177 139 Y CA -0.144 58.123 58.100 0.278 0.000 1.305 139 Y CB 0.025 38.659 38.460 0.291 0.000 1.047 139 Y HN 0.436 nan 8.280 nan 0.000 0.522 140 E N 1.398 121.669 120.200 0.118 0.000 2.072 140 E HA -0.064 4.286 4.350 -0.000 0.000 0.190 140 E C 2.267 178.884 176.600 0.028 0.000 0.982 140 E CA 0.988 57.451 56.400 0.105 0.000 0.803 140 E CB -0.096 29.609 29.700 0.009 0.000 0.755 140 E HN 0.582 nan 8.360 nan 0.000 0.453 141 A N 0.581 123.387 122.820 -0.022 0.000 2.021 141 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 141 A C 1.830 179.257 177.584 -0.261 0.000 1.163 141 A CA 0.227 52.133 52.037 -0.218 0.000 0.676 141 A CB -0.404 18.517 19.000 -0.131 0.000 0.818 141 A HN 0.301 nan 8.150 nan 0.000 0.453 142 F N 0.717 120.620 119.950 -0.079 0.000 2.146 142 F HA -0.092 4.435 4.527 -0.000 0.000 0.298 142 F C 1.909 177.725 175.800 0.027 0.000 1.096 142 F CA 1.870 59.887 58.000 0.028 0.000 1.275 142 F CB -0.186 38.878 39.000 0.107 0.000 1.008 142 F HN 0.003 nan 8.300 nan 0.000 0.480 143 V N 0.785 120.615 119.914 -0.140 0.000 2.871 143 V HA -0.174 3.946 4.120 -0.000 0.000 0.256 143 V C 2.395 178.394 176.094 -0.159 0.000 1.082 143 V CA 1.657 63.818 62.300 -0.233 0.000 1.105 143 V CB -0.678 31.168 31.823 0.038 0.000 0.713 143 V HN 0.320 nan 8.190 nan 0.000 0.473 144 K N 0.140 120.446 120.400 -0.157 0.000 2.057 144 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 144 K C 2.031 178.557 176.600 -0.123 0.000 1.050 144 K CA 1.764 57.948 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 -0.429 118.596 119.070 -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 -0.127 0.000 1.015 145 H CA 0.387 56.391 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 -0.137 0.000 2.617 146 I HA -0.145 4.024 4.170 -0.000 0.000 0.256 146 I C 1.488 177.524 176.117 -0.135 0.000 1.167 146 I CA 1.317 62.491 61.300 -0.210 0.000 1.469 146 I CB -0.398 37.329 38.000 -0.455 0.000 1.098 146 I HN 0.398 nan 8.210 nan 0.000 0.436 147 M N -0.565 118.971 119.600 -0.106 0.000 2.505 147 M HA 0.065 4.545 4.480 -0.000 0.000 0.230 147 M C 1.563 177.840 176.300 -0.038 0.000 1.153 147 M CA 0.168 55.430 55.300 -0.062 0.000 0.997 147 M CB -0.016 32.554 32.600 -0.049 0.000 1.606 147 M HN -0.036 nan 8.290 nan 0.000 0.481 148 S N -0.396 115.294 115.700 -0.017 0.000 2.501 148 S HA 0.086 4.556 4.470 -0.000 0.000 0.220 148 S C 0.707 175.307 174.600 -0.000 0.000 0.997 148 S CA -0.052 58.150 58.200 0.003 0.000 0.919 148 S CB 0.410 63.636 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 62.300 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