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 3knf_1_E DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRXXXX XXXXXXLEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHDI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.356 176.300 0.094 0.000 1.140 1 M CA 0.000 55.454 55.300 0.257 0.000 0.988 1 M CB 0.000 32.730 32.600 0.217 0.000 1.302 2 R N 1.560 122.063 120.500 0.004 0.000 2.538 2 R HA 0.903 5.244 4.340 0.001 0.000 0.292 2 R C -1.646 174.532 176.300 -0.203 0.000 1.008 2 R CA -0.915 55.030 56.100 -0.257 0.000 0.896 2 R CB 2.596 32.609 30.300 -0.479 0.000 1.187 2 R HN 1.016 nan 8.270 nan 0.000 0.440 3 V N 3.981 123.723 119.914 -0.287 0.000 2.588 3 V HA 0.399 4.520 4.120 0.001 0.000 0.304 3 V C -0.911 175.088 176.094 -0.158 0.000 1.042 3 V CA -0.625 61.598 62.300 -0.129 0.000 0.877 3 V CB 2.211 34.014 31.823 -0.032 0.000 0.996 3 V HN 0.523 nan 8.190 nan 0.000 0.425 4 V N 8.490 128.421 119.914 0.028 0.000 2.217 4 V HA 0.401 4.522 4.120 0.001 0.000 0.264 4 V C 0.343 176.541 176.094 0.174 0.000 1.107 4 V CA -0.294 62.083 62.300 0.130 0.000 0.913 4 V CB 0.408 32.352 31.823 0.202 0.000 1.153 4 V HN 0.678 nan 8.190 nan 0.000 0.469 5 I N 3.503 124.124 120.570 0.084 0.000 2.588 5 I HA 0.251 4.422 4.170 0.001 0.000 0.283 5 I C 0.321 176.478 176.117 0.067 0.000 1.119 5 I CA 0.353 61.686 61.300 0.056 0.000 1.419 5 I CB 0.356 38.370 38.000 0.022 0.000 1.394 5 I HN 0.502 nan 8.210 nan 0.000 0.562 6 Q N 5.605 125.433 119.800 0.046 0.000 2.271 6 Q HA 0.378 4.718 4.340 0.001 0.000 0.268 6 Q C -0.884 175.115 176.000 -0.001 0.000 1.021 6 Q CA -0.867 54.963 55.803 0.045 0.000 0.802 6 Q CB 3.021 31.836 28.738 0.128 0.000 1.282 6 Q HN 0.524 nan 8.270 nan 0.000 0.431 7 R N 1.957 122.424 120.500 -0.056 0.000 2.267 7 R HA 0.382 4.722 4.340 0.001 0.000 0.319 7 R C -0.333 175.973 176.300 0.009 0.000 1.067 7 R CA -0.077 55.963 56.100 -0.099 0.000 0.936 7 R CB 0.461 30.565 30.300 -0.327 0.000 1.006 7 R HN 0.472 nan 8.270 nan 0.000 0.452 8 V N 1.147 121.111 119.914 0.083 0.000 3.001 8 V HA 0.433 4.554 4.120 0.001 0.000 0.314 8 V C 0.350 176.473 176.094 0.048 0.000 1.099 8 V CA -0.955 61.376 62.300 0.053 0.000 0.989 8 V CB 2.353 34.189 31.823 0.023 0.000 1.040 8 V HN 0.682 nan 8.190 nan 0.000 0.434 9 K N 1.233 121.639 120.400 0.011 0.000 2.400 9 K HA 0.431 4.752 4.320 0.001 0.000 0.194 9 K C 0.628 177.188 176.600 -0.067 0.000 1.033 9 K CA 1.042 57.312 56.287 -0.029 0.000 1.021 9 K CB 0.763 33.257 32.500 -0.011 0.000 0.808 9 K HN 1.246 nan 8.250 nan 0.000 0.505 10 G N 0.115 108.888 108.800 -0.045 0.000 2.402 10 G HA2 0.465 4.425 3.960 0.001 0.000 0.301 10 G HA3 0.465 4.425 3.960 0.001 0.000 0.301 10 G C -1.922 172.960 174.900 -0.030 0.000 1.615 10 G CA -0.380 44.691 45.100 -0.048 0.000 0.889 10 G HN 0.130 nan 8.290 nan 0.000 0.647 11 A N 1.047 123.846 122.820 -0.035 0.000 2.455 11 A HA 0.857 5.178 4.320 0.001 0.000 0.300 11 A C -0.772 176.795 177.584 -0.028 0.000 1.040 11 A CA -0.623 51.396 52.037 -0.030 0.000 0.697 11 A CB 1.177 20.150 19.000 -0.046 0.000 1.265 11 A HN 1.030 nan 8.150 nan 0.000 0.407 12 I N 2.987 123.546 120.570 -0.019 0.000 2.411 12 I HA 0.343 4.514 4.170 0.001 0.000 0.284 12 I C -0.537 175.570 176.117 -0.016 0.000 1.012 12 I CA -0.351 60.940 61.300 -0.016 0.000 1.119 12 I CB 1.513 39.508 38.000 -0.009 0.000 1.261 12 I HN 0.619 nan 8.210 nan 0.000 0.448 13 L N 5.389 126.600 121.223 -0.021 0.000 2.334 13 L HA 0.550 4.890 4.340 0.001 0.000 0.277 13 L C -0.215 176.645 176.870 -0.017 0.000 1.075 13 L CA 0.210 55.035 54.840 -0.025 0.000 0.804 13 L CB 1.418 43.460 42.059 -0.029 0.000 1.174 13 L HN 0.590 nan 8.230 nan 0.000 0.438 14 S N 2.848 118.534 115.700 -0.024 0.000 2.548 14 S HA 0.705 5.176 4.470 0.001 0.000 0.286 14 S C -0.894 173.703 174.600 -0.004 0.000 1.098 14 S CA -0.593 57.604 58.200 -0.005 0.000 0.930 14 S CB 2.099 65.306 63.200 0.012 0.000 1.070 14 S HN 0.546 nan 8.310 nan 0.000 0.480 15 V N 1.131 121.060 119.914 0.026 0.000 3.113 15 V HA 0.751 4.872 4.120 0.001 0.000 0.316 15 V C -0.516 175.627 176.094 0.080 0.000 1.125 15 V CA -1.246 61.087 62.300 0.056 0.000 1.026 15 V CB 1.487 33.337 31.823 0.045 0.000 1.080 15 V HN 0.831 nan 8.190 nan 0.000 0.444 28 E N 3.805 124.026 120.200 0.035 0.000 2.248 28 E HA 0.579 4.930 4.350 0.001 0.000 0.267 28 E C -1.083 175.529 176.600 0.020 0.000 0.877 28 E CA -0.898 55.517 56.400 0.025 0.000 0.759 28 E CB 2.300 32.014 29.700 0.023 0.000 1.182 28 E HN 0.342 nan 8.360 nan 0.000 0.418 29 I N 5.295 125.873 120.570 0.014 0.000 2.436 29 I HA 0.011 4.182 4.170 0.001 0.000 0.289 29 I C 0.893 177.014 176.117 0.007 0.000 1.083 29 I CA -0.117 61.187 61.300 0.008 0.000 1.372 29 I CB 0.208 38.211 38.000 0.004 0.000 1.408 29 I HN 0.788 nan 8.210 nan 0.000 0.516 30 I N 1.434 122.008 120.570 0.006 0.000 4.288 30 I HA 0.292 4.463 4.170 0.001 0.000 0.331 30 I C 0.455 176.574 176.117 0.003 0.000 1.322 30 I CA 0.251 61.555 61.300 0.007 0.000 1.149 30 I CB 0.593 38.601 38.000 0.013 0.000 1.112 30 I HN 0.321 nan 8.210 nan 0.000 0.403 31 S N 0.740 116.438 115.700 -0.003 0.000 2.564 31 S HA 0.708 5.179 4.470 0.001 0.000 0.274 31 S C -1.068 173.521 174.600 -0.018 0.000 1.124 31 S CA -0.419 57.775 58.200 -0.010 0.000 0.869 31 S CB 2.694 65.888 63.200 -0.010 0.000 1.105 31 S HN 0.500 nan 8.310 nan 0.000 0.472 32 E N 1.489 121.674 120.200 -0.024 0.000 2.388 32 E HA 0.622 4.973 4.350 0.001 0.000 0.281 32 E C -1.710 174.867 176.600 -0.038 0.000 1.046 32 E CA -0.678 55.704 56.400 -0.029 0.000 0.825 32 E CB 1.197 30.883 29.700 -0.023 0.000 1.243 32 E HN 0.691 nan 8.360 nan 0.000 0.438 33 I N -1.118 119.425 120.570 -0.044 0.000 3.279 33 I HA 0.629 4.799 4.170 0.001 0.000 0.315 33 I C -1.077 175.003 176.117 -0.062 0.000 1.225 33 I CA -0.962 60.307 61.300 -0.053 0.000 0.947 33 I CB 2.105 40.070 38.000 -0.058 0.000 1.293 33 I HN 0.394 nan 8.210 nan 0.000 0.468 34 K N 0.680 121.029 120.400 -0.086 0.000 2.092 34 K HA 0.424 4.745 4.320 0.001 0.000 0.256 34 K C -0.478 176.007 176.600 -0.192 0.000 1.041 34 K CA -1.101 55.118 56.287 -0.113 0.000 1.070 34 K CB 0.124 32.557 32.500 -0.111 0.000 1.707 34 K HN 0.646 nan 8.250 nan 0.000 0.750 35 N N 0.907 119.410 118.700 -0.328 0.000 2.098 35 N HA -0.094 4.647 4.740 0.001 0.000 0.268 35 N C 0.465 175.599 175.510 -0.627 0.000 1.238 35 N CA 1.607 54.284 53.050 -0.622 0.000 0.822 35 N CB 0.134 37.850 38.487 -1.285 0.000 1.063 35 N HN 0.730 nan 8.380 nan 0.000 0.471 36 G N 0.532 109.181 108.800 -0.252 0.000 2.291 36 G HA2 0.038 3.999 3.960 0.001 0.000 0.249 36 G HA3 0.038 3.999 3.960 0.001 0.000 0.249 36 G C -1.092 174.045 174.900 0.395 0.000 1.340 36 G CA -0.789 44.391 45.100 0.133 0.000 1.017 36 G HN 0.377 nan 8.290 nan 0.000 0.470 37 L N 0.208 121.604 121.223 0.289 0.000 2.492 37 L HA 0.917 5.258 4.340 0.001 0.000 0.263 37 L C 0.049 176.921 176.870 0.005 0.000 1.062 37 L CA -1.126 53.809 54.840 0.159 0.000 0.817 37 L CB 1.765 43.916 42.059 0.153 0.000 1.441 37 L HN 0.752 nan 8.230 nan 0.000 0.493 38 I N 0.185 120.713 120.570 -0.069 0.000 2.702 38 I HA 0.286 4.457 4.170 0.001 0.000 0.287 38 I C -1.803 174.150 176.117 -0.274 0.000 1.342 38 I CA -0.227 60.945 61.300 -0.213 0.000 1.063 38 I CB 1.383 39.238 38.000 -0.242 0.000 1.331 38 I HN 0.598 nan 8.210 nan 0.000 0.427 39 C N 6.439 125.545 119.300 -0.324 0.000 2.396 39 C HA 0.546 5.007 4.460 0.001 0.000 0.321 39 C C -0.521 174.319 174.990 -0.250 0.000 1.233 39 C CA -0.682 58.222 59.018 -0.190 0.000 1.440 39 C CB 0.581 28.290 27.740 -0.052 0.000 2.110 39 C HN 0.573 nan 8.230 nan 0.000 0.473 40 F N 2.862 122.817 119.950 0.007 0.000 2.368 40 F HA 0.417 4.945 4.527 0.001 0.000 0.362 40 F C 0.449 176.266 175.800 0.027 0.000 1.137 40 F CA -0.255 57.752 58.000 0.011 0.000 1.161 40 F CB 0.399 39.386 39.000 -0.021 0.000 1.265 40 F HN 0.459 nan 8.300 nan 0.000 0.530 41 L N 3.127 124.474 121.223 0.206 0.000 2.276 41 L HA 0.631 4.971 4.340 0.001 0.000 0.286 41 L C 0.419 177.447 176.870 0.263 0.000 1.061 41 L CA -0.380 54.583 54.840 0.205 0.000 0.807 41 L CB 0.937 43.117 42.059 0.201 0.000 1.177 41 L HN 0.689 nan 8.230 nan 0.000 0.429 42 G N 5.994 114.941 108.800 0.245 0.000 2.368 42 G HA2 0.475 4.435 3.960 0.001 0.000 0.320 42 G HA3 0.475 4.435 3.960 0.001 0.000 0.320 42 G C -0.582 174.693 174.900 0.625 0.000 1.158 42 G CA -0.526 44.811 45.100 0.396 0.000 0.912 42 G HN 0.368 nan 8.290 nan 0.000 0.456 43 I N 3.327 124.220 120.570 0.538 0.000 2.315 43 I HA 0.200 4.371 4.170 0.001 0.000 0.291 43 I C 0.382 176.459 176.117 -0.067 0.000 1.006 43 I CA -0.711 60.783 61.300 0.324 0.000 1.265 43 I CB 1.031 39.193 38.000 0.269 0.000 1.387 43 I HN 0.468 nan 8.210 nan 0.000 0.475 44 H N 7.036 125.905 119.070 -0.336 0.000 2.547 44 H HA 0.121 4.678 4.556 0.001 0.000 0.362 44 H C 0.907 176.000 175.328 -0.392 0.000 1.181 44 H CA 0.040 55.602 56.048 -0.810 0.000 1.376 44 H CB 1.547 31.050 29.762 -0.431 0.000 1.488 44 H HN 0.601 nan 8.280 nan 0.000 0.583 45 K N 1.872 122.188 120.400 -0.140 0.000 2.147 45 K HA -0.083 4.237 4.320 0.001 0.000 0.205 45 K C 0.394 177.033 176.600 0.065 0.000 1.049 45 K CA 1.496 57.766 56.287 -0.029 0.000 0.936 45 K CB 0.294 32.762 32.500 -0.053 0.000 0.722 45 K HN 0.318 nan 8.250 nan 0.000 0.446 46 N N 1.185 120.020 118.700 0.224 0.000 2.214 46 N HA 0.056 4.797 4.740 0.001 0.000 0.214 46 N C -0.863 174.647 175.510 0.000 0.000 1.132 46 N CA -0.062 53.023 53.050 0.058 0.000 0.856 46 N CB 0.311 38.828 38.487 0.049 0.000 1.020 46 N HN 0.192 nan 8.380 nan 0.000 0.509 47 D N 1.424 121.809 120.400 -0.025 0.000 2.488 47 D HA 0.005 4.645 4.640 0.001 0.000 0.238 47 D C 0.932 177.256 176.300 0.040 0.000 1.138 47 D CA 0.745 54.758 54.000 0.021 0.000 0.873 47 D CB 1.003 41.812 40.800 0.014 0.000 1.183 47 D HN 0.217 nan 8.370 nan 0.000 0.458 48 T N -1.279 113.392 114.554 0.195 0.000 2.937 48 T HA 0.161 4.512 4.350 0.001 0.000 0.283 48 T C 1.156 176.154 174.700 0.496 0.000 1.012 48 T CA -0.991 61.283 62.100 0.290 0.000 0.997 48 T CB 1.156 70.123 68.868 0.165 0.000 1.136 48 T HN 0.571 nan 8.240 nan 0.000 0.551 49 W N 0.515 121.971 121.300 0.261 0.000 2.402 49 W HA -0.101 4.559 4.660 0.001 0.000 0.286 49 W C 1.440 178.013 176.519 0.090 0.000 1.221 49 W CA 1.019 58.457 57.345 0.156 0.000 1.257 49 W CB 0.088 29.584 29.460 0.061 0.000 1.120 49 W HN 0.728 nan 8.180 nan 0.000 0.551 50 E N 0.638 120.865 120.200 0.045 0.000 2.204 50 E HA -0.184 4.166 4.350 0.001 0.000 0.194 50 E C 1.536 178.071 176.600 -0.109 0.000 0.989 50 E CA 1.214 57.558 56.400 -0.092 0.000 0.824 50 E CB -0.506 29.185 29.700 -0.015 0.000 0.756 50 E HN 0.388 nan 8.360 nan 0.000 0.477 51 D N 0.853 121.250 120.400 -0.004 0.000 2.120 51 D HA -0.170 4.470 4.640 0.001 0.000 0.191 51 D C 1.874 178.168 176.300 -0.010 0.000 0.994 51 D CA 1.797 55.826 54.000 0.049 0.000 0.838 51 D CB -0.233 40.675 40.800 0.180 0.000 0.976 51 D HN 0.153 nan 8.370 nan 0.000 0.447 52 A N 0.825 123.594 122.820 -0.085 0.000 1.978 52 A HA -0.157 4.164 4.320 0.001 0.000 0.220 52 A C 2.258 179.551 177.584 -0.484 0.000 1.170 52 A CA 0.955 52.837 52.037 -0.259 0.000 0.636 52 A CB -0.805 17.958 19.000 -0.395 0.000 0.810 52 A HN 0.243 nan 8.150 nan 0.000 0.448 53 L N -2.024 118.804 121.223 -0.658 0.000 2.261 53 L HA -0.164 4.176 4.340 0.001 0.000 0.216 53 L C 2.153 178.881 176.870 -0.237 0.000 1.114 53 L CA 1.750 56.256 54.840 -0.557 0.000 0.777 53 L CB -0.421 41.319 42.059 -0.532 0.000 0.910 53 L HN 0.545 nan 8.230 nan 0.000 0.440 54 Y N -0.959 119.181 120.300 -0.267 0.000 2.230 54 Y HA -0.091 4.460 4.550 0.001 0.000 0.294 54 Y C 2.350 178.154 175.900 -0.160 0.000 1.120 54 Y CA 1.098 59.098 58.100 -0.166 0.000 1.129 54 Y CB -0.028 38.368 38.460 -0.106 0.000 1.040 54 Y HN -0.010 nan 8.280 nan 0.000 0.519 55 I N 0.486 121.024 120.570 -0.055 0.000 2.181 55 I HA -0.382 3.789 4.170 0.001 0.000 0.247 55 I C 2.340 178.330 176.117 -0.212 0.000 1.081 55 I CA 1.888 63.120 61.300 -0.114 0.000 1.340 55 I CB -1.132 36.829 38.000 -0.065 0.000 1.036 55 I HN 0.345 nan 8.210 nan 0.000 0.417 56 I N -0.127 120.212 120.570 -0.386 0.000 2.162 56 I HA -0.281 3.890 4.170 0.001 0.000 0.238 56 I C 2.789 178.745 176.117 -0.269 0.000 1.076 56 I CA 0.993 61.952 61.300 -0.567 0.000 1.353 56 I CB -0.371 37.129 38.000 -0.832 0.000 1.063 56 I HN 0.146 nan 8.210 nan 0.000 0.408 57 R N 1.250 121.598 120.500 -0.254 0.000 2.168 57 R HA -0.281 4.060 4.340 0.001 0.000 0.242 57 R C 2.345 178.538 176.300 -0.178 0.000 1.123 57 R CA 2.080 58.065 56.100 -0.192 0.000 0.928 57 R CB -0.132 30.044 30.300 -0.207 0.000 0.873 57 R HN 0.110 nan 8.270 nan 0.000 0.434 58 K N 0.283 120.523 120.400 -0.267 0.000 1.985 58 K HA -0.140 4.180 4.320 0.001 0.000 0.210 58 K C 2.244 178.797 176.600 -0.078 0.000 1.047 58 K CA 1.550 57.705 56.287 -0.220 0.000 0.932 58 K CB -1.108 31.192 32.500 -0.334 0.000 0.716 58 K HN 0.351 nan 8.250 nan 0.000 0.439 59 C N 1.004 120.291 119.300 -0.021 0.000 2.397 59 C HA -0.118 4.343 4.460 0.001 0.000 0.282 59 C C 2.687 177.765 174.990 0.147 0.000 1.252 59 C CA 0.730 59.816 59.018 0.115 0.000 1.811 59 C CB -0.947 26.983 27.740 0.316 0.000 2.027 59 C HN 0.347 nan 8.230 nan 0.000 0.503 60 L N -0.599 120.679 121.223 0.091 0.000 2.470 60 L HA 0.102 4.443 4.340 0.001 0.000 0.219 60 L C 1.815 178.672 176.870 -0.021 0.000 1.071 60 L CA 0.867 55.738 54.840 0.052 0.000 0.850 60 L CB -0.279 41.803 42.059 0.038 0.000 1.040 60 L HN 0.421 nan 8.230 nan 0.000 0.475 61 N N -0.771 117.916 118.700 -0.022 0.000 2.257 61 N HA 0.172 4.913 4.740 0.001 0.000 0.200 61 N C 0.483 175.999 175.510 0.010 0.000 1.163 61 N CA -0.124 52.912 53.050 -0.023 0.000 0.891 61 N CB 1.144 39.603 38.487 -0.047 0.000 1.067 61 N HN 0.132 nan 8.380 nan 0.000 0.497 62 L N 2.348 123.576 121.223 0.010 0.000 2.593 62 L HA -0.031 4.310 4.340 0.001 0.000 0.287 62 L C 0.503 177.428 176.870 0.091 0.000 1.243 62 L CA 0.583 55.438 54.840 0.024 0.000 0.890 62 L CB 0.295 42.355 42.059 0.003 0.000 1.134 62 L HN -0.113 nan 8.230 nan 0.000 0.502 63 R N 5.483 126.047 120.500 0.107 0.000 2.230 63 R HA 0.291 4.632 4.340 0.001 0.000 0.337 63 R C 0.202 176.656 176.300 0.258 0.000 1.063 63 R CA -0.179 56.027 56.100 0.176 0.000 0.935 63 R CB 0.544 30.935 30.300 0.152 0.000 1.121 63 R HN 0.620 nan 8.270 nan 0.000 0.486 64 L N 0.813 122.156 121.223 0.200 0.000 3.039 64 L HA 0.317 4.658 4.340 0.001 0.000 0.269 64 L C 0.031 176.761 176.870 -0.233 0.000 1.169 64 L CA -0.280 54.597 54.840 0.062 0.000 0.986 64 L CB 0.506 42.420 42.059 -0.241 0.000 1.377 64 L HN 0.459 nan 8.230 nan 0.000 0.575 65 W N 2.054 123.365 121.300 0.018 0.000 2.433 65 W HA 0.324 4.984 4.660 0.001 0.000 0.315 65 W C -0.292 176.160 176.519 -0.111 0.000 1.087 65 W CA -0.658 56.658 57.345 -0.049 0.000 1.205 65 W CB 1.230 30.704 29.460 0.024 0.000 1.288 65 W HN -0.016 nan 8.180 nan 0.000 0.504 66 N N 3.171 121.866 118.700 -0.008 0.000 2.415 66 N HA -0.060 4.681 4.740 0.001 0.000 0.250 66 N C -0.158 175.359 175.510 0.011 0.000 1.127 66 N CA 0.045 53.048 53.050 -0.078 0.000 0.945 66 N CB 0.281 38.652 38.487 -0.194 0.000 1.196 66 N HN 0.314 nan 8.380 nan 0.000 0.499 67 N N 2.097 120.812 118.700 0.025 0.000 2.421 67 N HA -0.065 4.676 4.740 0.001 0.000 0.260 67 N C -0.281 175.227 175.510 -0.003 0.000 1.173 67 N CA -0.341 52.717 53.050 0.012 0.000 0.960 67 N CB 0.240 38.733 38.487 0.010 0.000 1.273 67 N HN 0.335 nan 8.380 nan 0.000 0.497 68 D N 3.345 123.741 120.400 -0.008 0.000 2.703 68 D HA -0.202 4.439 4.640 0.001 0.000 0.220 68 D C 0.183 176.479 176.300 -0.008 0.000 1.188 68 D CA 1.294 55.287 54.000 -0.012 0.000 0.862 68 D CB 0.338 41.133 40.800 -0.009 0.000 1.223 68 D HN 0.730 nan 8.370 nan 0.000 0.524 69 N N -0.171 118.524 118.700 -0.008 0.000 2.965 69 N HA -0.190 4.551 4.740 0.001 0.000 0.232 69 N C -0.878 174.635 175.510 0.004 0.000 0.913 69 N CA 1.428 54.477 53.050 -0.001 0.000 0.981 69 N CB -0.935 37.552 38.487 0.001 0.000 1.077 69 N HN 0.652 nan 8.380 nan 0.000 0.589 70 K N -0.353 120.047 120.400 -0.001 0.000 2.536 70 K HA 0.637 4.957 4.320 0.001 0.000 0.269 70 K C -0.369 176.217 176.600 -0.022 0.000 0.965 70 K CA -0.535 55.758 56.287 0.009 0.000 0.860 70 K CB 2.276 34.790 32.500 0.023 0.000 1.423 70 K HN 0.101 nan 8.250 nan 0.000 0.438 71 T N -3.042 111.505 114.554 -0.012 0.000 2.916 71 T HA 0.427 4.778 4.350 0.001 0.000 0.292 71 T C -0.623 174.076 174.700 -0.003 0.000 1.064 71 T CA -0.868 61.143 62.100 -0.149 0.000 1.011 71 T CB 0.380 69.128 68.868 -0.199 0.000 1.152 71 T HN 0.816 nan 8.240 nan 0.000 0.510 72 W N 0.364 121.673 121.300 0.015 0.000 6.719 72 W HA -0.179 4.482 4.660 0.001 0.000 0.406 72 W C 0.439 176.973 176.519 0.024 0.000 1.551 72 W CA 0.808 58.156 57.345 0.006 0.000 1.103 72 W CB -1.681 27.773 29.460 -0.010 0.000 2.735 72 W HN 0.986 nan 8.180 nan 0.000 1.586 73 D N -0.135 120.364 120.400 0.165 0.000 2.943 73 D HA 0.035 4.676 4.640 0.001 0.000 0.282 73 D C 1.369 177.744 176.300 0.124 0.000 1.148 73 D CA 0.911 54.985 54.000 0.123 0.000 1.006 73 D CB 0.308 41.151 40.800 0.071 0.000 1.168 73 D HN -0.215 nan 8.370 nan 0.000 0.450 74 K N 0.709 121.196 120.400 0.145 0.000 2.109 74 K HA 0.364 4.684 4.320 0.001 0.000 0.243 74 K C -0.167 176.581 176.600 0.247 0.000 1.006 74 K CA -0.520 55.850 56.287 0.137 0.000 0.917 74 K CB 1.322 33.862 32.500 0.067 0.000 1.081 74 K HN 0.297 nan 8.250 nan 0.000 0.468 75 N N -2.627 116.173 118.700 0.166 0.000 2.453 75 N HA 0.152 4.893 4.740 0.001 0.000 0.290 75 N C 0.937 176.511 175.510 0.107 0.000 1.250 75 N CA -0.692 52.508 53.050 0.251 0.000 0.815 75 N CB 0.251 38.810 38.487 0.121 0.000 1.381 75 N HN 0.147 nan 8.380 nan 0.000 0.510 76 V N -0.871 119.174 119.914 0.219 0.000 2.252 76 V HA -0.361 3.759 4.120 0.001 0.000 0.255 76 V C 1.921 177.880 176.094 -0.225 0.000 1.071 76 V CA 2.019 64.301 62.300 -0.030 0.000 1.050 76 V CB -1.218 30.669 31.823 0.108 0.000 0.654 76 V HN 0.698 nan 8.190 nan 0.000 0.448 77 K N 0.253 120.445 120.400 -0.347 0.000 2.026 77 K HA -0.172 4.148 4.320 0.001 0.000 0.208 77 K C 2.009 178.480 176.600 -0.215 0.000 1.048 77 K CA 1.711 57.748 56.287 -0.417 0.000 0.929 77 K CB -0.542 31.664 32.500 -0.490 0.000 0.713 77 K HN 0.517 nan 8.250 nan 0.000 0.439 78 D N 0.951 121.238 120.400 -0.187 0.000 2.190 78 D HA -0.150 4.491 4.640 0.001 0.000 0.200 78 D C 1.454 177.594 176.300 -0.266 0.000 0.992 78 D CA 1.119 55.020 54.000 -0.165 0.000 0.854 78 D CB 0.035 40.772 40.800 -0.104 0.000 0.936 78 D HN 0.216 nan 8.370 nan 0.000 0.462 79 L N 0.217 121.164 121.223 -0.460 0.000 2.700 79 L HA 0.132 4.473 4.340 0.001 0.000 0.234 79 L C 0.436 176.833 176.870 -0.789 0.000 1.156 79 L CA -0.223 54.137 54.840 -0.800 0.000 0.946 79 L CB -0.408 40.773 42.059 -1.462 0.000 1.216 79 L HN 0.047 nan 8.230 nan 0.000 0.493 80 N N 0.786 119.273 118.700 -0.356 0.000 2.688 80 N HA -0.240 4.500 4.740 0.001 0.000 0.258 80 N C -0.992 174.519 175.510 0.002 0.000 1.016 80 N CA 0.180 53.171 53.050 -0.097 0.000 0.747 80 N CB -0.319 38.117 38.487 -0.085 0.000 0.895 80 N HN 0.174 nan 8.380 nan 0.000 0.543 81 Y N 0.430 120.708 120.300 -0.037 0.000 2.631 81 Y HA 0.499 5.050 4.550 0.002 0.000 0.328 81 Y C 0.923 176.870 175.900 0.078 0.000 1.118 81 Y CA -0.931 57.118 58.100 -0.085 0.000 1.206 81 Y CB 0.865 39.129 38.460 -0.326 0.000 1.337 81 Y HN 0.155 nan 8.280 nan 0.000 0.515 82 E N 0.080 120.392 120.200 0.186 0.000 2.284 82 E HA 0.714 5.065 4.350 0.001 0.000 0.255 82 E C -1.484 175.173 176.600 0.095 0.000 1.052 82 E CA -0.652 55.814 56.400 0.110 0.000 0.904 82 E CB 1.415 31.119 29.700 0.007 0.000 1.217 82 E HN 0.264 nan 8.360 nan 0.000 0.438 83 L N 0.511 121.740 121.223 0.011 0.000 2.415 83 L HA 0.495 4.836 4.340 0.001 0.000 0.256 83 L C -1.613 175.176 176.870 -0.135 0.000 1.010 83 L CA -0.852 53.944 54.840 -0.074 0.000 0.826 83 L CB 1.606 43.564 42.059 -0.168 0.000 1.405 83 L HN 0.285 nan 8.230 nan 0.000 0.410 84 L N 2.937 124.055 121.223 -0.174 0.000 2.529 84 L HA 0.549 4.890 4.340 0.001 0.000 0.258 84 L C -1.265 175.481 176.870 -0.207 0.000 1.032 84 L CA -0.235 54.507 54.840 -0.164 0.000 0.899 84 L CB 0.757 42.733 42.059 -0.137 0.000 1.174 84 L HN 0.266 nan 8.230 nan 0.000 0.458 85 I N 4.459 124.913 120.570 -0.192 0.000 2.496 85 I HA 0.404 4.574 4.170 0.001 0.000 0.285 85 I C 0.079 176.210 176.117 0.023 0.000 1.080 85 I CA -0.410 60.803 61.300 -0.144 0.000 1.404 85 I CB 1.189 39.073 38.000 -0.193 0.000 1.403 85 I HN 0.275 nan 8.210 nan 0.000 0.539 86 V N 5.112 125.043 119.914 0.028 0.000 2.577 86 V HA 0.170 4.291 4.120 0.001 0.000 0.294 86 V C 0.173 176.387 176.094 0.201 0.000 1.052 86 V CA -0.547 61.810 62.300 0.097 0.000 0.891 86 V CB 1.977 33.751 31.823 -0.082 0.000 1.017 86 V HN 0.869 nan 8.190 nan 0.000 0.436 87 S N 3.988 119.861 115.700 0.287 0.000 2.562 87 S HA 0.403 4.874 4.470 0.001 0.000 0.281 87 S C -0.424 174.256 174.600 0.133 0.000 1.333 87 S CA -0.194 58.161 58.200 0.258 0.000 1.052 87 S CB 0.420 63.684 63.200 0.107 0.000 0.884 87 S HN 0.691 nan 8.310 nan 0.000 0.506 88 Q N 3.475 123.377 119.800 0.171 0.000 2.483 88 Q HA 0.155 4.496 4.340 0.001 0.000 0.245 88 Q C 0.049 176.085 176.000 0.060 0.000 0.902 88 Q CA -0.242 55.576 55.803 0.026 0.000 0.767 88 Q CB 1.033 29.761 28.738 -0.016 0.000 1.341 88 Q HN 0.905 nan 8.270 nan 0.000 0.453 89 F N -0.065 119.878 119.950 -0.011 0.000 2.365 89 F HA -0.130 4.398 4.527 0.001 0.000 0.300 89 F C 2.096 177.913 175.800 0.029 0.000 1.090 89 F CA 1.077 59.105 58.000 0.046 0.000 1.408 89 F CB -0.625 38.308 39.000 -0.111 0.000 1.060 89 F HN 0.403 nan 8.300 nan 0.000 0.534 90 T N -0.085 114.007 114.554 -0.770 0.000 2.778 90 T HA -0.215 4.136 4.350 0.001 0.000 0.269 90 T C 1.749 176.332 174.700 -0.194 0.000 1.050 90 T CA 1.563 63.303 62.100 -0.601 0.000 1.137 90 T CB -1.095 67.375 68.868 -0.662 0.000 0.860 90 T HN 0.522 nan 8.240 nan 0.000 0.468 91 L N -1.062 120.065 121.223 -0.160 0.000 2.447 91 L HA 0.079 4.420 4.340 0.001 0.000 0.225 91 L C 1.577 178.289 176.870 -0.264 0.000 1.148 91 L CA 0.956 55.679 54.840 -0.195 0.000 0.808 91 L CB -0.484 41.425 42.059 -0.250 0.000 0.928 91 L HN 0.242 nan 8.230 nan 0.000 0.448 92 F N -0.584 119.388 119.950 0.036 0.000 2.653 92 F HA 0.271 4.799 4.527 0.001 0.000 0.304 92 F C 1.632 177.515 175.800 0.138 0.000 1.092 92 F CA -0.678 57.366 58.000 0.073 0.000 1.279 92 F CB 0.095 39.132 39.000 0.062 0.000 1.044 92 F HN -0.137 nan 8.300 nan 0.000 0.564 93 G N 1.111 110.093 108.800 0.303 0.000 2.356 93 G HA2 0.036 3.997 3.960 0.001 0.000 0.273 93 G HA3 0.036 3.997 3.960 0.001 0.000 0.273 93 G C -0.248 174.742 174.900 0.150 0.000 1.213 93 G CA -0.268 45.033 45.100 0.336 0.000 0.955 93 G HN 0.204 nan 8.290 nan 0.000 0.454 94 N N 0.911 119.669 118.700 0.096 0.000 2.520 94 N HA 0.316 5.057 4.740 0.001 0.000 0.273 94 N C 0.766 176.281 175.510 0.008 0.000 1.155 94 N CA -0.015 53.062 53.050 0.046 0.000 0.967 94 N CB 0.807 39.313 38.487 0.032 0.000 1.092 94 N HN 0.312 nan 8.380 nan 0.000 0.457 95 T N -0.492 114.067 114.554 0.008 0.000 3.487 95 T HA 0.301 4.651 4.350 0.001 0.000 0.287 95 T C 1.064 175.760 174.700 -0.006 0.000 1.004 95 T CA -0.287 61.810 62.100 -0.005 0.000 0.977 95 T CB 0.199 69.065 68.868 -0.004 0.000 1.180 95 T HN 0.481 nan 8.240 nan 0.000 0.490 96 K N 1.335 121.734 120.400 -0.002 0.000 2.211 96 K HA 0.418 4.739 4.320 0.001 0.000 0.201 96 K C 2.286 178.883 176.600 -0.006 0.000 1.052 96 K CA 1.164 57.451 56.287 -0.000 0.000 0.973 96 K CB -0.917 31.588 32.500 0.010 0.000 0.766 96 K HN 0.601 nan 8.250 nan 0.000 0.466 97 K N 0.354 120.747 120.400 -0.012 0.000 2.025 97 K HA 0.447 4.768 4.320 0.001 0.000 0.211 97 K C 1.623 178.211 176.600 -0.020 0.000 1.029 97 K CA 1.026 57.303 56.287 -0.016 0.000 0.948 97 K CB -1.000 31.485 32.500 -0.024 0.000 0.768 97 K HN 0.712 nan 8.250 nan 0.000 0.446 98 G N -0.813 107.970 108.800 -0.029 0.000 2.735 98 G HA2 0.389 4.349 3.960 0.001 0.000 0.301 98 G HA3 0.389 4.349 3.960 0.001 0.000 0.301 98 G C 0.059 174.944 174.900 -0.025 0.000 1.279 98 G CA -0.092 44.992 45.100 -0.026 0.000 1.019 98 G HN 0.272 nan 8.290 nan 0.000 0.497 99 N N -0.089 118.599 118.700 -0.020 0.000 2.142 99 N HA -0.040 4.700 4.740 0.001 0.000 0.186 99 N C 1.667 177.166 175.510 -0.018 0.000 1.023 99 N CA 1.318 54.359 53.050 -0.016 0.000 0.852 99 N CB -0.273 38.207 38.487 -0.011 0.000 0.998 99 N HN 0.678 nan 8.380 nan 0.000 0.424 100 K N 3.602 123.987 120.400 -0.025 0.000 2.062 100 K HA 0.105 4.426 4.320 0.001 0.000 0.251 100 K C -2.210 174.350 176.600 -0.067 0.000 1.113 100 K CA -0.984 55.283 56.287 -0.032 0.000 1.096 100 K CB -1.535 30.944 32.500 -0.035 0.000 1.099 100 K HN 0.258 nan 8.250 nan 0.000 0.350 101 P HA 0.229 nan 4.420 nan 0.000 0.269 101 P C -0.930 176.196 177.300 -0.291 0.000 1.209 101 P CA -0.060 62.996 63.100 -0.073 0.000 0.776 101 P CB 0.938 32.671 31.700 0.055 0.000 0.876 102 D N -0.057 120.103 120.400 -0.400 0.000 2.547 102 D HA 0.501 5.142 4.640 0.001 0.000 0.231 102 D C -1.219 174.719 176.300 -0.603 0.000 1.099 102 D CA -0.796 52.703 54.000 -0.834 0.000 0.901 102 D CB 0.859 41.274 40.800 -0.642 0.000 1.478 102 D HN 0.229 nan 8.370 nan 0.000 0.471 103 F N -0.482 119.432 119.950 -0.059 0.000 2.577 103 F HA 0.399 4.927 4.527 0.001 0.000 0.342 103 F C 0.778 176.635 175.800 0.094 0.000 1.479 103 F CA -0.736 57.310 58.000 0.077 0.000 1.110 103 F CB -0.201 38.940 39.000 0.235 0.000 1.306 103 F HN 0.444 nan 8.300 nan 0.000 0.554 104 H N -0.484 118.627 119.070 0.068 0.000 2.448 104 H HA 0.023 4.580 4.556 0.001 0.000 0.292 104 H C 1.838 177.133 175.328 -0.054 0.000 1.035 104 H CA 0.428 56.483 56.048 0.012 0.000 1.349 104 H CB 0.538 30.291 29.762 -0.014 0.000 1.425 104 H HN 0.305 nan 8.280 nan 0.000 0.539 105 L N 0.956 122.203 121.223 0.040 0.000 2.551 105 L HA 0.129 4.470 4.340 0.001 0.000 0.228 105 L C 1.131 177.564 176.870 -0.727 0.000 1.153 105 L CA 0.286 54.982 54.840 -0.240 0.000 0.851 105 L CB -0.748 41.244 42.059 -0.111 0.000 0.959 105 L HN 0.127 nan 8.230 nan 0.000 0.451 106 A N -0.410 122.156 122.820 -0.423 0.000 2.336 106 A HA 0.377 4.698 4.320 0.001 0.000 0.278 106 A C 0.183 177.581 177.584 -0.309 0.000 1.371 106 A CA -0.318 51.377 52.037 -0.570 0.000 0.842 106 A CB 0.194 19.163 19.000 -0.051 0.000 1.363 106 A HN 0.224 nan 8.150 nan 0.000 0.517 107 K N 0.192 120.488 120.400 -0.174 0.000 2.259 107 K HA 0.266 4.587 4.320 0.001 0.000 0.252 107 K C -0.401 176.196 176.600 -0.006 0.000 0.936 107 K CA -0.501 55.736 56.287 -0.083 0.000 0.810 107 K CB 1.235 33.681 32.500 -0.091 0.000 1.143 107 K HN 0.674 nan 8.250 nan 0.000 0.427 108 E N 5.276 125.472 120.200 -0.007 0.000 2.351 108 E HA 0.019 4.370 4.350 0.001 0.000 0.266 108 E C -1.766 174.845 176.600 0.017 0.000 1.031 108 E CA -1.513 54.891 56.400 0.006 0.000 0.911 108 E CB 0.923 30.622 29.700 -0.002 0.000 0.986 108 E HN 0.460 nan 8.360 nan 0.000 0.446 109 P HA -0.280 nan 4.420 nan 0.000 0.226 109 P C 0.669 177.982 177.300 0.021 0.000 1.154 109 P CA 1.638 64.774 63.100 0.061 0.000 0.901 109 P CB 0.197 31.907 31.700 0.015 0.000 0.788 110 N N -0.872 117.820 118.700 -0.013 0.000 2.135 110 N HA -0.108 4.633 4.740 0.001 0.000 0.186 110 N C 1.554 177.031 175.510 -0.055 0.000 1.027 110 N CA 1.149 54.170 53.050 -0.047 0.000 0.849 110 N CB -0.528 37.941 38.487 -0.030 0.000 1.002 110 N HN 0.386 nan 8.380 nan 0.000 0.425 111 E N 0.565 120.753 120.200 -0.019 0.000 2.427 111 E HA 0.075 4.426 4.350 0.001 0.000 0.196 111 E C 1.420 178.044 176.600 0.041 0.000 1.028 111 E CA 0.337 56.739 56.400 0.003 0.000 0.864 111 E CB 0.119 29.820 29.700 0.001 0.000 0.813 111 E HN 0.325 nan 8.360 nan 0.000 0.514 112 A N 0.665 123.507 122.820 0.038 0.000 2.095 112 A HA 0.022 4.343 4.320 0.001 0.000 0.212 112 A C 1.804 179.394 177.584 0.010 0.000 1.162 112 A CA 0.082 52.207 52.037 0.145 0.000 0.753 112 A CB 0.067 19.213 19.000 0.243 0.000 0.840 112 A HN 0.194 nan 8.150 nan 0.000 0.468 113 L N -0.193 120.807 121.223 -0.372 0.000 2.627 113 L HA 0.149 4.490 4.340 0.001 0.000 0.233 113 L C 1.151 177.880 176.870 -0.235 0.000 1.144 113 L CA 0.796 55.183 54.840 -0.755 0.000 0.892 113 L CB -0.313 41.189 42.059 -0.927 0.000 1.039 113 L HN 0.273 nan 8.230 nan 0.000 0.442 114 I N -2.368 118.187 120.570 -0.025 0.000 3.136 114 I HA -0.019 4.151 4.170 0.001 0.000 0.262 114 I C 2.061 178.275 176.117 0.163 0.000 1.132 114 I CA 0.714 62.044 61.300 0.050 0.000 1.450 114 I CB -1.324 36.713 38.000 0.061 0.000 1.315 114 I HN 0.127 nan 8.210 nan 0.000 0.460 115 F N 1.461 121.461 119.950 0.084 0.000 2.046 115 F HA -0.347 4.181 4.527 0.001 0.000 0.297 115 F C 2.893 178.854 175.800 0.269 0.000 1.123 115 F CA 1.960 60.064 58.000 0.174 0.000 1.199 115 F CB -0.447 38.679 39.000 0.210 0.000 0.972 115 F HN 0.038 nan 8.300 nan 0.000 0.474 116 Y N 1.779 122.279 120.300 0.333 0.000 2.139 116 Y HA -0.361 4.189 4.550 0.001 0.000 0.282 116 Y C 2.211 178.223 175.900 0.186 0.000 1.179 116 Y CA 2.312 60.588 58.100 0.293 0.000 1.161 116 Y CB -0.872 37.801 38.460 0.357 0.000 0.970 116 Y HN 0.125 nan 8.280 nan 0.000 0.511 117 N N 0.203 119.145 118.700 0.404 0.000 2.270 117 N HA -0.116 4.624 4.740 0.001 0.000 0.181 117 N C 1.635 177.215 175.510 0.117 0.000 1.016 117 N CA 1.307 54.512 53.050 0.257 0.000 0.870 117 N CB -0.259 38.323 38.487 0.159 0.000 0.979 117 N HN 0.475 nan 8.380 nan 0.000 0.431 118 K N 0.674 121.098 120.400 0.040 0.000 2.002 118 K HA -0.077 4.243 4.320 0.001 0.000 0.209 118 K C 1.893 178.552 176.600 0.098 0.000 1.048 118 K CA 0.926 57.164 56.287 -0.082 0.000 0.930 118 K CB -0.180 32.095 32.500 -0.376 0.000 0.714 118 K HN -0.002 nan 8.250 nan 0.000 0.438 119 I N 1.760 122.424 120.570 0.156 0.000 2.052 119 I HA -0.323 3.848 4.170 0.001 0.000 0.235 119 I C 2.186 178.392 176.117 0.148 0.000 1.046 119 I CA 1.362 62.748 61.300 0.143 0.000 1.308 119 I CB -0.510 37.476 38.000 -0.024 0.000 1.031 119 I HN 0.142 nan 8.210 nan 0.000 0.395 120 I N 0.609 121.269 120.570 0.149 0.000 2.285 120 I HA -0.366 3.805 4.170 0.001 0.000 0.253 120 I C 2.022 178.267 176.117 0.214 0.000 1.104 120 I CA 1.795 63.227 61.300 0.221 0.000 1.372 120 I CB -1.375 36.717 38.000 0.153 0.000 1.057 120 I HN 0.401 nan 8.210 nan 0.000 0.431 121 D N 0.252 120.746 120.400 0.156 0.000 2.120 121 D HA -0.165 4.476 4.640 0.001 0.000 0.202 121 D C 2.058 178.442 176.300 0.140 0.000 0.972 121 D CA 0.893 54.965 54.000 0.120 0.000 0.837 121 D CB -0.151 40.690 40.800 0.069 0.000 0.989 121 D HN 0.249 nan 8.370 nan 0.000 0.469 122 E N 0.520 120.815 120.200 0.158 0.000 2.085 122 E HA -0.172 4.178 4.350 0.001 0.000 0.194 122 E C 1.890 178.556 176.600 0.109 0.000 0.994 122 E CA 0.720 57.199 56.400 0.131 0.000 0.801 122 E CB -0.482 29.309 29.700 0.151 0.000 0.743 122 E HN 0.127 nan 8.360 nan 0.000 0.453 123 F N 0.932 120.919 119.950 0.061 0.000 2.126 123 F HA -0.159 4.369 4.527 0.002 0.000 0.299 123 F C 2.099 177.953 175.800 0.089 0.000 1.096 123 F CA 1.583 59.619 58.000 0.060 0.000 1.255 123 F CB -0.200 38.818 39.000 0.030 0.000 0.997 123 F HN 0.057 nan 8.300 nan 0.000 0.479 124 K N -0.366 120.193 120.400 0.265 0.000 2.167 124 K HA -0.141 4.180 4.320 0.001 0.000 0.203 124 K C 2.059 178.733 176.600 0.124 0.000 1.052 124 K CA 0.968 57.340 56.287 0.142 0.000 0.956 124 K CB -0.120 32.428 32.500 0.079 0.000 0.735 124 K HN 0.151 nan 8.250 nan 0.000 0.451 125 K N 1.663 122.139 120.400 0.126 0.000 1.984 125 K HA -0.194 4.126 4.320 0.001 0.000 0.209 125 K C 2.158 178.824 176.600 0.110 0.000 1.046 125 K CA 1.509 57.854 56.287 0.097 0.000 0.934 125 K CB 0.071 32.623 32.500 0.086 0.000 0.717 125 K HN 0.070 nan 8.250 nan 0.000 0.438 126 Q N -1.024 118.851 119.800 0.125 0.000 2.050 126 Q HA -0.165 4.176 4.340 0.001 0.000 0.202 126 Q C 0.953 177.072 176.000 0.198 0.000 0.980 126 Q CA 1.385 57.260 55.803 0.121 0.000 0.840 126 Q CB -0.128 28.657 28.738 0.078 0.000 0.898 126 Q HN 0.275 nan 8.270 nan 0.000 0.424 127 Y N 0.667 121.015 120.300 0.081 0.000 2.684 127 Y HA 0.218 4.769 4.550 0.001 0.000 0.373 127 Y C -0.077 175.854 175.900 0.051 0.000 1.291 127 Y CA -1.644 56.499 58.100 0.071 0.000 1.472 127 Y CB -0.073 38.448 38.460 0.102 0.000 1.618 127 Y HN -0.002 nan 8.280 nan 0.000 0.674 128 N N 0.865 119.440 118.700 -0.209 0.000 2.479 128 N HA 0.060 4.801 4.740 0.001 0.000 0.285 128 N C -0.231 175.090 175.510 -0.314 0.000 1.075 128 N CA -0.003 52.874 53.050 -0.288 0.000 0.967 128 N CB 0.913 39.185 38.487 -0.358 0.000 1.137 128 N HN 0.570 nan 8.380 nan 0.000 0.472 129 D N 1.448 121.764 120.400 -0.140 0.000 2.378 129 D HA -0.124 4.516 4.640 0.001 0.000 0.227 129 D C 0.431 176.662 176.300 -0.115 0.000 1.012 129 D CA 0.737 54.683 54.000 -0.091 0.000 0.905 129 D CB 0.024 40.804 40.800 -0.034 0.000 0.895 129 D HN 0.739 nan 8.370 nan 0.000 0.532 130 D N -1.099 119.201 120.400 -0.167 0.000 2.339 130 D HA 0.008 4.649 4.640 0.001 0.000 0.217 130 D C 1.423 177.623 176.300 -0.167 0.000 1.050 130 D CA 0.443 54.361 54.000 -0.137 0.000 0.856 130 D CB 0.253 40.984 40.800 -0.115 0.000 0.922 130 D HN -0.071 nan 8.370 nan 0.000 0.518 131 K N -0.001 120.236 120.400 -0.272 0.000 2.334 131 K HA 0.139 4.459 4.320 0.001 0.000 0.195 131 K C 0.438 176.955 176.600 -0.139 0.000 1.045 131 K CA 0.049 56.185 56.287 -0.250 0.000 1.004 131 K CB 0.799 32.977 32.500 -0.537 0.000 0.837 131 K HN 0.217 nan 8.250 nan 0.000 0.510 132 I N 2.642 123.131 120.570 -0.134 0.000 2.441 132 I HA 0.130 4.301 4.170 0.001 0.000 0.287 132 I C 0.288 176.356 176.117 -0.081 0.000 1.049 132 I CA -0.184 61.047 61.300 -0.115 0.000 1.381 132 I CB 0.268 38.218 38.000 -0.084 0.000 1.409 132 I HN -0.220 nan 8.210 nan 0.000 0.523 133 K N 6.671 127.018 120.400 -0.088 0.000 2.375 133 K HA 0.700 5.021 4.320 0.001 0.000 0.249 133 K C -0.390 176.198 176.600 -0.020 0.000 0.942 133 K CA -0.598 55.661 56.287 -0.046 0.000 0.806 133 K CB 3.162 35.632 32.500 -0.051 0.000 1.227 133 K HN 0.693 nan 8.250 nan 0.000 0.430 134 I N -2.875 117.714 120.570 0.031 0.000 3.445 134 I HA 0.832 5.002 4.170 0.001 0.000 0.303 134 I C 0.275 176.432 176.117 0.067 0.000 1.129 134 I CA -1.080 60.279 61.300 0.097 0.000 0.989 134 I CB 2.015 40.136 38.000 0.201 0.000 1.314 134 I HN 0.493 nan 8.210 nan 0.000 0.488 135 G N -0.282 108.573 108.800 0.091 0.000 3.016 135 G HA2 0.611 4.571 3.960 0.001 0.000 0.270 135 G HA3 0.611 4.571 3.960 0.001 0.000 0.270 135 G C -0.979 173.947 174.900 0.043 0.000 1.352 135 G CA -0.524 44.599 45.100 0.038 0.000 1.060 135 G HN 0.875 nan 8.290 nan 0.000 0.538 136 K N -0.043 120.369 120.400 0.021 0.000 2.220 136 K HA 0.433 4.754 4.320 0.001 0.000 0.283 136 K C -0.033 176.586 176.600 0.032 0.000 1.098 136 K CA -0.785 55.526 56.287 0.040 0.000 0.928 136 K CB -0.487 32.035 32.500 0.037 0.000 1.214 136 K HN 0.599 nan 8.250 nan 0.000 0.442 137 F N 2.561 122.437 119.950 -0.122 0.000 2.548 137 F HA 0.201 4.729 4.527 0.001 0.000 0.403 137 F C 1.568 177.308 175.800 -0.101 0.000 1.004 137 F CA 1.937 59.815 58.000 -0.204 0.000 1.177 137 F CB 0.050 38.836 39.000 -0.357 0.000 0.974 137 F HN 0.962 nan 8.300 nan 0.000 0.541 138 G N 4.217 112.779 108.800 -0.396 0.000 2.812 138 G HA2 -0.350 3.611 3.960 0.001 0.000 0.219 138 G HA3 -0.350 3.611 3.960 0.001 0.000 0.219 138 G C 0.352 175.242 174.900 -0.017 0.000 1.275 138 G CA 0.123 45.138 45.100 -0.142 0.000 0.769 138 G HN 0.779 nan 8.290 nan 0.000 0.527 139 N N 0.715 119.434 118.700 0.032 0.000 2.294 139 N HA 0.229 4.970 4.740 0.001 0.000 0.248 139 N C 0.157 175.713 175.510 0.078 0.000 1.242 139 N CA 0.285 53.377 53.050 0.070 0.000 0.848 139 N CB 0.381 38.910 38.487 0.069 0.000 1.084 139 N HN 0.527 nan 8.380 nan 0.000 0.457 140 Y N 2.109 122.421 120.300 0.020 0.000 2.712 140 Y HA 0.023 4.573 4.550 0.000 0.000 0.333 140 Y C -0.270 175.643 175.900 0.022 0.000 1.225 140 Y CA 0.379 58.493 58.100 0.024 0.000 1.499 140 Y CB 0.377 38.852 38.460 0.025 0.000 1.288 140 Y HN 0.395 nan 8.280 nan 0.000 0.575 141 M N 5.133 124.245 119.600 -0.814 0.000 2.591 141 M HA 0.273 4.754 4.480 0.001 0.000 0.306 141 M C -1.182 174.673 176.300 -0.742 0.000 1.190 141 M CA -0.644 54.317 55.300 -0.565 0.000 0.889 141 M CB 2.149 34.600 32.600 -0.249 0.000 1.728 141 M HN 0.732 nan 8.290 nan 0.000 0.458 142 N N 2.373 120.882 118.700 -0.319 0.000 2.623 142 N HA 0.522 5.263 4.740 0.001 0.000 0.256 142 N C -1.819 173.654 175.510 -0.062 0.000 1.045 142 N CA -0.387 52.577 53.050 -0.143 0.000 0.863 142 N CB 0.817 39.314 38.487 0.017 0.000 1.182 142 N HN 0.561 nan 8.380 nan 0.000 0.523 143 I N 0.897 121.440 120.570 -0.046 0.000 2.330 143 I HA 0.365 4.536 4.170 0.001 0.000 0.289 143 I C -0.547 175.576 176.117 0.011 0.000 1.001 143 I CA -1.029 60.265 61.300 -0.011 0.000 1.193 143 I CB 1.225 39.230 38.000 0.008 0.000 1.345 143 I HN 0.245 nan 8.210 nan 0.000 0.461 144 D N 6.534 126.938 120.400 0.008 0.000 2.343 144 D HA 0.291 4.932 4.640 0.001 0.000 0.255 144 D C -0.003 176.306 176.300 0.014 0.000 1.187 144 D CA 0.089 54.097 54.000 0.013 0.000 0.875 144 D CB 2.157 42.962 40.800 0.008 0.000 1.136 144 D HN 0.151 nan 8.370 nan 0.000 0.469 145 V N 2.050 121.980 119.914 0.026 0.000 2.881 145 V HA 0.452 4.573 4.120 0.001 0.000 0.316 145 V C 0.557 176.664 176.094 0.022 0.000 1.070 145 V CA -0.513 61.805 62.300 0.030 0.000 0.976 145 V CB 2.297 34.159 31.823 0.064 0.000 1.038 145 V HN 0.505 nan 8.190 nan 0.000 0.446 146 T N 3.204 117.768 114.554 0.017 0.000 3.226 146 T HA 0.266 4.617 4.350 0.001 0.000 0.378 146 T C -0.127 174.584 174.700 0.018 0.000 1.380 146 T CA -0.463 61.645 62.100 0.013 0.000 1.396 146 T CB -0.440 68.431 68.868 0.004 0.000 1.044 146 T HN 0.656 nan 8.240 nan 0.000 0.586 147 N N 2.984 121.698 118.700 0.024 0.000 2.411 147 N HA 0.011 4.752 4.740 0.001 0.000 0.261 147 N C -0.405 175.114 175.510 0.015 0.000 1.248 147 N CA 0.268 53.332 53.050 0.024 0.000 0.885 147 N CB 0.856 39.359 38.487 0.027 0.000 1.062 147 N HN 0.505 nan 8.380 nan 0.000 0.471 148 D N 1.550 121.957 120.400 0.012 0.000 2.462 148 D HA 0.441 5.081 4.640 0.001 0.000 0.249 148 D C 0.641 176.928 176.300 -0.022 0.000 1.117 148 D CA -0.477 53.530 54.000 0.011 0.000 0.900 148 D CB 0.122 40.952 40.800 0.051 0.000 1.039 148 D HN 0.711 nan 8.370 nan 0.000 0.516 149 G N 3.816 112.604 108.800 -0.020 0.000 3.400 149 G HA2 -0.019 3.942 3.960 0.001 0.000 0.111 149 G HA3 -0.019 3.942 3.960 0.001 0.000 0.111 149 G C -2.012 172.883 174.900 -0.009 0.000 2.370 149 G CA -0.259 44.822 45.100 -0.032 0.000 1.153 149 G HN 0.555 nan 8.290 nan 0.000 0.329 150 P HA 0.696 nan 4.420 nan 0.000 0.285 150 P C -0.915 176.392 177.300 0.012 0.000 1.259 150 P CA -0.174 62.928 63.100 0.004 0.000 0.794 150 P CB 2.073 33.781 31.700 0.013 0.000 0.940 151 V N 2.184 122.097 119.914 -0.001 0.000 2.459 151 V HA 0.497 4.618 4.120 0.001 0.000 0.295 151 V C 0.137 176.247 176.094 0.027 0.000 1.029 151 V CA -0.283 62.034 62.300 0.029 0.000 0.874 151 V CB 1.734 33.554 31.823 -0.004 0.000 0.985 151 V HN 0.707 nan 8.190 nan 0.000 0.438 152 T N 5.376 119.959 114.554 0.049 0.000 3.160 152 T HA 0.484 4.835 4.350 0.001 0.000 0.344 152 T C -0.411 174.324 174.700 0.059 0.000 0.981 152 T CA -0.218 61.915 62.100 0.054 0.000 1.170 152 T CB 0.440 69.341 68.868 0.054 0.000 1.016 152 T HN 0.277 nan 8.240 nan 0.000 0.492 153 I N 2.442 123.044 120.570 0.053 0.000 2.886 153 I HA 0.531 4.702 4.170 0.001 0.000 0.299 153 I C -0.353 175.844 176.117 0.134 0.000 1.044 153 I CA -0.948 60.386 61.300 0.056 0.000 1.310 153 I CB 0.391 38.397 38.000 0.010 0.000 1.441 153 I HN 0.581 nan 8.210 nan 0.000 0.578 154 Y N 4.366 124.656 120.300 -0.017 0.000 2.348 154 Y HA 0.626 5.177 4.550 0.001 0.000 0.321 154 Y C -1.522 174.379 175.900 0.002 0.000 1.163 154 Y CA -0.926 57.171 58.100 -0.005 0.000 1.070 154 Y CB 0.928 39.377 38.460 -0.017 0.000 1.250 154 Y HN 0.400 nan 8.280 nan 0.000 0.425 155 I N 5.324 125.705 120.570 -0.315 0.000 2.530 155 I HA 0.343 4.514 4.170 0.001 0.000 0.297 155 I C -1.014 174.849 176.117 -0.425 0.000 1.011 155 I CA -0.847 60.351 61.300 -0.170 0.000 1.107 155 I CB 1.983 39.957 38.000 -0.042 0.000 1.285 155 I HN 0.542 nan 8.210 nan 0.000 0.436 156 D N 4.085 124.438 120.400 -0.079 0.000 2.462 156 D HA 0.119 4.760 4.640 0.001 0.000 0.249 156 D C 1.243 177.616 176.300 0.121 0.000 1.117 156 D CA -0.330 53.665 54.000 -0.009 0.000 0.900 156 D CB 1.230 42.143 40.800 0.188 0.000 1.039 156 D HN 0.715 nan 8.370 nan 0.000 0.516 157 T N 0.839 115.476 114.554 0.138 0.000 2.795 157 T HA -0.295 4.056 4.350 0.001 0.000 0.266 157 T C 1.217 176.038 174.700 0.203 0.000 1.056 157 T CA 1.193 63.404 62.100 0.185 0.000 1.141 157 T CB -0.521 68.472 68.868 0.209 0.000 0.840 157 T HN 0.384 nan 8.240 nan 0.000 0.493 158 H N 1.726 120.816 119.070 0.035 0.000 2.898 158 H HA 0.230 4.787 4.556 0.001 0.000 0.291 158 H C 0.312 175.653 175.328 0.021 0.000 1.101 158 H CA -0.269 55.791 56.048 0.018 0.000 1.210 158 H CB -0.491 29.304 29.762 0.055 0.000 1.278 158 H HN 0.510 nan 8.280 nan 0.000 0.640 159 D N -0.729 119.727 120.400 0.092 0.000 2.556 159 D HA 0.091 4.732 4.640 0.001 0.000 0.237 159 D C 0.451 176.746 176.300 -0.008 0.000 1.296 159 D CA 0.042 54.076 54.000 0.057 0.000 0.807 159 D CB 1.348 42.207 40.800 0.098 0.000 1.084 159 D HN 0.173 nan 8.370 nan 0.000 0.510 160 I N 0.000 120.523 120.570 -0.078 0.000 2.984 160 I HA 0.000 4.171 4.170 0.001 0.000 0.288 160 I CA 0.000 61.223 61.300 -0.129 0.000 1.566 160 I CB 0.000 37.839 38.000 -0.269 0.000 1.214 160 I HN 0.000 nan 8.210 nan 0.000 0.494