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 3cf9_1_B DATA FIRST_RESID 11 DATA SEQUENCE QFFIEHILQI LPHRYPMLLV DRITELQANQ KIVAYKNITF NEDVFNGHFP DATA SEQUENCE NKPIFPGVLI VEGMAQSGGF LAFTSLWGFD PEIAKTKIVY FMTIDKVKFR DATA SEQUENCE IPVTPGDRLE YHLEVLKHKG MIWQVGGTAQ VDGKVVAEAE LKAMIAERE 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 175.597 176.000 -0.671 0.000 1.003 11 Q CA 0.000 55.557 55.803 -0.410 0.000 1.022 11 Q CB 0.000 28.547 28.738 -0.318 0.000 1.108 12 F N 3.315 123.037 119.950 -0.380 0.000 2.422 12 F HA 0.660 5.181 4.527 -0.009 0.000 0.333 12 F C -0.195 175.403 175.800 -0.336 0.000 1.095 12 F CA -0.423 57.414 58.000 -0.273 0.000 1.038 12 F CB 0.962 39.872 39.000 -0.150 0.000 1.156 12 F HN 0.398 nan 8.300 nan 0.000 0.483 13 F N 1.500 121.711 119.950 0.434 0.000 2.518 13 F HA 0.368 4.888 4.527 -0.010 0.000 0.338 13 F C 1.344 177.207 175.800 0.105 0.000 1.065 13 F CA -0.753 57.355 58.000 0.179 0.000 1.012 13 F CB 0.552 39.621 39.000 0.115 0.000 1.297 13 F HN 0.347 nan 8.300 nan 0.000 0.489 14 I N 1.224 121.920 120.570 0.210 0.000 2.248 14 I HA -0.281 3.886 4.170 -0.005 0.000 0.248 14 I C 1.852 178.028 176.117 0.098 0.000 1.107 14 I CA 1.881 63.240 61.300 0.100 0.000 1.373 14 I CB -0.486 37.551 38.000 0.063 0.000 1.055 14 I HN 0.639 nan 8.210 nan 0.000 0.418 15 E N -0.814 119.410 120.200 0.040 0.000 2.106 15 E HA -0.220 4.127 4.350 -0.005 0.000 0.192 15 E C 2.035 178.668 176.600 0.055 0.000 0.984 15 E CA 1.825 58.212 56.400 -0.022 0.000 0.806 15 E CB -0.600 29.012 29.700 -0.147 0.000 0.750 15 E HN 0.675 nan 8.360 nan 0.000 0.458 16 H N 0.113 119.358 119.070 0.292 0.000 2.357 16 H HA 0.013 4.565 4.556 -0.007 0.000 0.301 16 H C 1.986 177.626 175.328 0.520 0.000 1.082 16 H CA 1.270 57.586 56.048 0.448 0.000 1.342 16 H CB -0.128 29.827 29.762 0.321 0.000 1.389 16 H HN 0.052 nan 8.280 nan 0.000 0.511 17 I N 0.514 121.335 120.570 0.418 0.000 2.163 17 I HA -0.275 3.892 4.170 -0.005 0.000 0.243 17 I C 1.903 178.176 176.117 0.260 0.000 1.085 17 I CA 1.182 62.658 61.300 0.292 0.000 1.347 17 I CB -0.253 37.771 38.000 0.040 0.000 1.044 17 I HN 0.211 nan 8.210 nan 0.000 0.408 18 L N -0.078 121.259 121.223 0.191 0.000 2.187 18 L HA -0.251 4.087 4.340 -0.005 0.000 0.213 18 L C 2.451 179.392 176.870 0.119 0.000 1.100 18 L CA 1.355 56.275 54.840 0.133 0.000 0.765 18 L CB -0.467 41.650 42.059 0.096 0.000 0.904 18 L HN 0.340 nan 8.230 nan 0.000 0.437 19 Q N -0.952 118.954 119.800 0.177 0.000 2.331 19 Q HA -0.064 4.273 4.340 -0.005 0.000 0.203 19 Q C 1.830 177.808 176.000 -0.036 0.000 0.944 19 Q CA 0.677 56.532 55.803 0.085 0.000 0.892 19 Q CB 0.403 29.230 28.738 0.148 0.000 0.983 19 Q HN 0.434 nan 8.270 nan 0.000 0.482 20 I N -0.238 120.354 120.570 0.038 0.000 2.685 20 I HA 0.039 4.206 4.170 -0.005 0.000 0.251 20 I C 0.868 176.878 176.117 -0.178 0.000 1.102 20 I CA 0.587 61.782 61.300 -0.174 0.000 1.442 20 I CB -0.461 37.456 38.000 -0.139 0.000 1.194 20 I HN 0.087 nan 8.210 nan 0.000 0.448 21 L N 3.445 124.697 121.223 0.048 0.000 2.349 21 L HA 0.162 4.499 4.340 -0.005 0.000 0.275 21 L C -1.179 175.751 176.870 0.100 0.000 1.115 21 L CA -1.099 53.813 54.840 0.120 0.000 0.820 21 L CB 0.582 42.767 42.059 0.211 0.000 1.135 21 L HN 0.006 nan 8.230 nan 0.000 0.445 22 P HA -0.034 nan 4.420 nan 0.000 0.236 22 P C 0.005 177.275 177.300 -0.049 0.000 1.177 22 P CA 0.400 63.471 63.100 -0.049 0.000 0.773 22 P CB 0.079 31.691 31.700 -0.147 0.000 0.878 23 H N 0.637 119.702 119.070 -0.009 0.000 2.928 23 H HA 0.283 4.838 4.556 -0.001 0.000 0.338 23 H C 1.138 176.473 175.328 0.011 0.000 1.047 23 H CA 0.594 56.640 56.048 -0.002 0.000 1.435 23 H CB 0.342 30.103 29.762 -0.001 0.000 1.428 23 H HN -0.073 nan 8.280 nan 0.000 0.590 24 R N 1.034 121.602 120.500 0.113 0.000 2.987 24 R HA 0.212 4.549 4.340 -0.005 0.000 0.248 24 R C -0.828 175.541 176.300 0.114 0.000 1.264 24 R CA -1.297 54.867 56.100 0.107 0.000 1.026 24 R CB 0.745 31.092 30.300 0.078 0.000 1.286 24 R HN 0.642 nan 8.270 nan 0.000 0.483 25 Y N 3.631 123.944 120.300 0.022 0.000 2.712 25 Y HA 0.063 4.601 4.550 -0.021 0.000 0.333 25 Y C -1.113 174.787 175.900 0.001 0.000 1.225 25 Y CA -0.499 57.608 58.100 0.011 0.000 1.499 25 Y CB 0.565 39.029 38.460 0.006 0.000 1.288 25 Y HN 0.293 nan 8.280 nan 0.000 0.575 26 P HA 0.150 nan 4.420 nan 0.000 0.241 26 P C -0.416 176.659 177.300 -0.375 0.000 1.783 26 P CA 0.205 62.714 63.100 -0.985 0.000 1.052 26 P CB 0.324 31.359 31.700 -1.109 0.000 1.594 27 M N -0.490 119.011 119.600 -0.165 0.000 2.340 27 M HA 0.203 4.680 4.480 -0.005 0.000 0.345 27 M C -0.031 176.290 176.300 0.036 0.000 1.008 27 M CA -0.559 54.711 55.300 -0.050 0.000 0.987 27 M CB 0.445 33.041 32.600 -0.006 0.000 1.598 27 M HN 0.011 nan 8.290 nan 0.000 0.569 28 L N 2.000 123.247 121.223 0.039 0.000 2.268 28 L HA 0.326 4.663 4.340 -0.005 0.000 0.289 28 L C 0.001 176.877 176.870 0.010 0.000 1.064 28 L CA 0.464 55.324 54.840 0.034 0.000 0.824 28 L CB 0.115 42.221 42.059 0.078 0.000 1.202 28 L HN 0.225 nan 8.230 nan 0.000 0.433 29 L N 6.100 127.307 121.223 -0.027 0.000 3.017 29 L HA 0.373 4.710 4.340 -0.005 0.000 0.255 29 L C -0.738 176.176 176.870 0.072 0.000 1.247 29 L CA -0.262 54.603 54.840 0.042 0.000 1.038 29 L CB 0.306 42.410 42.059 0.075 0.000 1.380 29 L HN 0.323 nan 8.230 nan 0.000 0.548 30 V N -1.401 118.516 119.914 0.004 0.000 2.577 30 V HA 0.306 4.423 4.120 -0.005 0.000 0.303 30 V C -0.195 175.844 176.094 -0.092 0.000 1.042 30 V CA -0.522 61.777 62.300 -0.000 0.000 0.872 30 V CB 2.344 34.116 31.823 -0.086 0.000 0.998 30 V HN 0.051 nan 8.190 nan 0.000 0.423 31 D N 2.390 122.677 120.400 -0.188 0.000 2.380 31 D HA 0.186 4.823 4.640 -0.005 0.000 0.212 31 D C 0.757 176.853 176.300 -0.340 0.000 1.021 31 D CA 0.539 54.398 54.000 -0.235 0.000 0.884 31 D CB 0.934 41.586 40.800 -0.246 0.000 1.001 31 D HN 0.472 nan 8.370 nan 0.000 0.506 32 R N 0.347 120.521 120.500 -0.543 0.000 2.579 32 R HA 0.258 4.595 4.340 -0.005 0.000 0.260 32 R C -1.799 174.237 176.300 -0.441 0.000 1.103 32 R CA -0.507 55.273 56.100 -0.532 0.000 0.942 32 R CB 1.514 31.405 30.300 -0.681 0.000 1.251 32 R HN -0.225 nan 8.270 nan 0.000 0.450 33 I N 4.332 124.712 120.570 -0.316 0.000 2.307 33 I HA 0.145 4.312 4.170 -0.005 0.000 0.289 33 I C 1.528 177.573 176.117 -0.119 0.000 1.021 33 I CA -0.169 61.018 61.300 -0.188 0.000 1.224 33 I CB 1.090 39.008 38.000 -0.136 0.000 1.376 33 I HN 0.845 nan 8.210 nan 0.000 0.470 34 T N 1.516 116.035 114.554 -0.059 0.000 3.051 34 T HA 0.180 4.528 4.350 -0.005 0.000 0.255 34 T C 0.564 175.255 174.700 -0.015 0.000 1.085 34 T CA 0.220 62.297 62.100 -0.038 0.000 1.109 34 T CB 0.710 69.594 68.868 0.025 0.000 0.921 34 T HN 0.583 nan 8.240 nan 0.000 0.488 35 E N -0.399 119.810 120.200 0.016 0.000 2.335 35 E HA 0.584 4.931 4.350 -0.005 0.000 0.280 35 E C -2.425 174.229 176.600 0.091 0.000 0.918 35 E CA -0.899 55.528 56.400 0.044 0.000 0.765 35 E CB 2.238 31.955 29.700 0.029 0.000 1.218 35 E HN 0.168 nan 8.360 nan 0.000 0.425 36 L N 3.136 124.433 121.223 0.125 0.000 2.580 36 L HA 0.339 4.676 4.340 -0.005 0.000 0.266 36 L C -1.804 175.145 176.870 0.132 0.000 0.955 36 L CA 0.039 54.976 54.840 0.163 0.000 0.886 36 L CB 1.828 44.060 42.059 0.289 0.000 1.263 36 L HN 0.524 nan 8.230 nan 0.000 0.406 37 Q N 3.696 123.561 119.800 0.108 0.000 2.341 37 Q HA 0.772 5.109 4.340 -0.005 0.000 0.268 37 Q C -0.209 175.844 176.000 0.088 0.000 1.013 37 Q CA -0.732 55.125 55.803 0.089 0.000 0.798 37 Q CB 2.074 30.858 28.738 0.077 0.000 1.253 37 Q HN 0.818 nan 8.270 nan 0.000 0.457 38 A N 2.809 125.673 122.820 0.075 0.000 2.540 38 A HA 0.045 4.362 4.320 -0.005 0.000 0.239 38 A C 0.387 178.016 177.584 0.075 0.000 1.061 38 A CA 0.206 52.278 52.037 0.057 0.000 0.758 38 A CB -0.103 18.915 19.000 0.031 0.000 0.991 38 A HN 1.004 nan 8.150 nan 0.000 0.502 39 N N -0.041 118.729 118.700 0.115 0.000 2.900 39 N HA -0.219 4.518 4.740 -0.005 0.000 0.240 39 N C 0.774 176.360 175.510 0.128 0.000 0.953 39 N CA 2.294 55.427 53.050 0.138 0.000 0.950 39 N CB -0.921 37.590 38.487 0.039 0.000 1.102 39 N HN 0.860 nan 8.380 nan 0.000 0.593 40 Q N -0.948 118.927 119.800 0.124 0.000 2.517 40 Q HA 0.249 4.587 4.340 -0.005 0.000 0.188 40 Q C 0.046 176.117 176.000 0.118 0.000 0.736 40 Q CA 0.461 56.328 55.803 0.107 0.000 0.834 40 Q CB 0.762 29.550 28.738 0.082 0.000 1.198 40 Q HN 0.433 nan 8.270 nan 0.000 0.596 41 K N -0.434 120.034 120.400 0.113 0.000 2.548 41 K HA 0.637 4.954 4.320 -0.005 0.000 0.282 41 K C -1.654 175.011 176.600 0.109 0.000 1.006 41 K CA -0.757 55.598 56.287 0.114 0.000 0.892 41 K CB 1.897 34.461 32.500 0.107 0.000 1.499 41 K HN 0.146 nan 8.250 nan 0.000 0.433 42 I N 1.529 122.160 120.570 0.102 0.000 2.607 42 I HA 0.392 4.559 4.170 -0.005 0.000 0.290 42 I C -1.731 174.401 176.117 0.024 0.000 1.129 42 I CA -1.037 60.310 61.300 0.079 0.000 1.042 42 I CB 2.235 40.292 38.000 0.095 0.000 1.242 42 I HN 0.508 nan 8.210 nan 0.000 0.421 43 V N 6.969 126.867 119.914 -0.026 0.000 2.417 43 V HA 0.923 5.041 4.120 -0.005 0.000 0.291 43 V C 0.050 176.097 176.094 -0.079 0.000 1.024 43 V CA -0.271 61.934 62.300 -0.157 0.000 0.861 43 V CB 1.030 32.716 31.823 -0.228 0.000 0.985 43 V HN 0.835 nan 8.190 nan 0.000 0.436 44 A N 4.479 127.268 122.820 -0.052 0.000 2.566 44 A HA 1.023 5.340 4.320 -0.005 0.000 0.292 44 A C -1.510 176.096 177.584 0.036 0.000 1.112 44 A CA -0.635 51.405 52.037 0.006 0.000 0.707 44 A CB 2.147 21.169 19.000 0.037 0.000 1.302 44 A HN 1.327 nan 8.150 nan 0.000 0.409 45 Y N -0.866 119.348 120.300 -0.144 0.000 2.597 45 Y HA 0.813 5.324 4.550 -0.065 0.000 0.340 45 Y C -0.883 174.904 175.900 -0.189 0.000 1.097 45 Y CA -1.053 56.864 58.100 -0.305 0.000 1.037 45 Y CB 1.597 39.904 38.460 -0.256 0.000 1.305 45 Y HN 0.682 nan 8.280 nan 0.000 0.463 46 K N 2.506 122.821 120.400 -0.142 0.000 2.426 46 K HA 0.399 4.716 4.320 -0.005 0.000 0.254 46 K C -1.415 175.184 176.600 -0.002 0.000 0.936 46 K CA -0.809 55.435 56.287 -0.072 0.000 0.801 46 K CB 1.116 33.600 32.500 -0.026 0.000 1.139 46 K HN 0.873 nan 8.250 nan 0.000 0.424 47 N N 3.413 122.154 118.700 0.068 0.000 2.520 47 N HA 0.177 4.914 4.740 -0.005 0.000 0.273 47 N C -0.449 175.042 175.510 -0.031 0.000 1.155 47 N CA -0.050 53.035 53.050 0.058 0.000 0.967 47 N CB 0.521 39.075 38.487 0.112 0.000 1.092 47 N HN 0.422 nan 8.380 nan 0.000 0.457 48 I N 0.979 121.521 120.570 -0.047 0.000 2.354 48 I HA 0.310 4.477 4.170 -0.005 0.000 0.292 48 I C 0.790 176.961 176.117 0.091 0.000 0.989 48 I CA -0.340 60.949 61.300 -0.018 0.000 1.188 48 I CB 0.824 38.773 38.000 -0.085 0.000 1.342 48 I HN 0.272 nan 8.210 nan 0.000 0.457 49 T N 4.307 118.982 114.554 0.201 0.000 2.903 49 T HA 0.360 4.707 4.350 -0.005 0.000 0.299 49 T C 0.550 175.425 174.700 0.292 0.000 1.093 49 T CA -0.384 61.833 62.100 0.195 0.000 1.002 49 T CB 1.075 70.039 68.868 0.159 0.000 1.127 49 T HN 0.368 nan 8.240 nan 0.000 0.488 50 F N 3.171 123.150 119.950 0.048 0.000 2.269 50 F HA 0.113 4.631 4.527 -0.014 0.000 0.301 50 F C 1.813 177.749 175.800 0.228 0.000 1.082 50 F CA 1.316 59.333 58.000 0.029 0.000 1.360 50 F CB 0.020 38.994 39.000 -0.043 0.000 1.041 50 F HN 0.638 nan 8.300 nan 0.000 0.512 51 N N 1.156 119.980 118.700 0.207 0.000 2.542 51 N HA -0.043 4.695 4.740 -0.005 0.000 0.234 51 N C -0.797 174.781 175.510 0.112 0.000 1.257 51 N CA 0.101 53.228 53.050 0.128 0.000 0.883 51 N CB -0.228 38.347 38.487 0.146 0.000 1.197 51 N HN 0.461 nan 8.380 nan 0.000 0.488 52 E N -0.315 119.961 120.200 0.127 0.000 2.212 52 E HA 0.031 4.379 4.350 -0.005 0.000 0.268 52 E C -0.108 176.466 176.600 -0.045 0.000 0.902 52 E CA -0.662 55.781 56.400 0.072 0.000 0.779 52 E CB 1.759 31.488 29.700 0.049 0.000 1.172 52 E HN 0.081 nan 8.360 nan 0.000 0.409 53 D N 1.725 122.099 120.400 -0.043 0.000 2.144 53 D HA -0.161 4.476 4.640 -0.005 0.000 0.199 53 D C 1.810 178.011 176.300 -0.164 0.000 0.984 53 D CA 1.463 55.421 54.000 -0.069 0.000 0.834 53 D CB 0.163 40.955 40.800 -0.014 0.000 0.955 53 D HN 0.343 nan 8.370 nan 0.000 0.465 54 V N -1.268 118.469 119.914 -0.295 0.000 2.439 54 V HA -0.262 3.855 4.120 -0.005 0.000 0.253 54 V C 2.195 178.072 176.094 -0.362 0.000 1.074 54 V CA 1.566 63.619 62.300 -0.411 0.000 1.076 54 V CB -1.498 29.943 31.823 -0.636 0.000 0.664 54 V HN 0.144 nan 8.190 nan 0.000 0.461 55 F N 0.870 120.728 119.950 -0.153 0.000 2.604 55 F HA 0.063 4.548 4.527 -0.070 0.000 0.298 55 F C 2.395 178.109 175.800 -0.144 0.000 1.131 55 F CA 0.800 58.703 58.000 -0.163 0.000 1.457 55 F CB -0.476 38.357 39.000 -0.279 0.000 1.095 55 F HN 0.182 nan 8.300 nan 0.000 0.574 56 N N 0.303 119.000 118.700 -0.006 0.000 2.289 56 N HA -0.103 4.635 4.740 -0.005 0.000 0.184 56 N C 1.893 177.424 175.510 0.036 0.000 1.016 56 N CA 1.425 54.482 53.050 0.012 0.000 0.872 56 N CB -0.285 38.195 38.487 -0.011 0.000 0.973 56 N HN 0.367 nan 8.380 nan 0.000 0.433 57 G N -2.310 106.492 108.800 0.003 0.000 3.443 57 G HA2 -0.014 3.943 3.960 -0.005 0.000 0.252 57 G HA3 -0.014 3.943 3.960 -0.005 0.000 0.252 57 G C -0.087 174.761 174.900 -0.087 0.000 1.015 57 G CA -0.102 44.997 45.100 -0.001 0.000 0.891 57 G HN 0.273 nan 8.290 nan 0.000 0.510 58 H N -0.126 118.771 119.070 -0.288 0.000 2.490 58 H HA 0.462 5.016 4.556 -0.002 0.000 0.230 58 H C -1.508 173.592 175.328 -0.381 0.000 1.417 58 H CA -0.463 55.087 56.048 -0.828 0.000 1.449 58 H CB -0.124 29.183 29.762 -0.759 0.000 1.649 58 H HN 0.057 nan 8.280 nan 0.000 0.519 59 F N 1.616 121.650 119.950 0.140 0.000 2.593 59 F HA 0.422 4.950 4.527 0.002 0.000 0.320 59 F C -1.975 173.878 175.800 0.089 0.000 1.060 59 F CA -2.458 55.558 58.000 0.026 0.000 0.940 59 F CB 1.380 40.330 39.000 -0.083 0.000 1.268 59 F HN 0.209 nan 8.300 nan 0.000 0.475 60 P HA 0.004 nan 4.420 nan 0.000 0.262 60 P C -0.253 177.150 177.300 0.172 0.000 1.182 60 P CA 0.599 63.811 63.100 0.187 0.000 0.761 60 P CB 0.306 32.088 31.700 0.136 0.000 0.795 61 N N 0.075 118.874 118.700 0.166 0.000 2.900 61 N HA -0.229 4.508 4.740 -0.005 0.000 0.240 61 N C 0.077 175.658 175.510 0.117 0.000 0.953 61 N CA 1.371 54.492 53.050 0.119 0.000 0.950 61 N CB -1.271 37.260 38.487 0.073 0.000 1.102 61 N HN 0.600 nan 8.380 nan 0.000 0.593 62 K N 0.436 120.943 120.400 0.178 0.000 2.896 62 K HA 0.203 4.520 4.320 -0.005 0.000 0.228 62 K C -2.949 173.805 176.600 0.257 0.000 1.151 62 K CA -1.061 55.334 56.287 0.179 0.000 1.035 62 K CB 1.465 34.053 32.500 0.148 0.000 1.263 62 K HN -0.205 nan 8.250 nan 0.000 0.574 63 P HA 0.158 nan 4.420 nan 0.000 0.276 63 P C -0.715 176.694 177.300 0.182 0.000 1.264 63 P CA 0.080 63.258 63.100 0.132 0.000 0.769 63 P CB 0.524 32.096 31.700 -0.213 0.000 0.840 64 I N 4.382 125.229 120.570 0.462 0.000 2.478 64 I HA 0.252 4.419 4.170 -0.005 0.000 0.287 64 I C 0.068 176.557 176.117 0.621 0.000 1.042 64 I CA -1.101 60.492 61.300 0.488 0.000 1.067 64 I CB 1.577 39.842 38.000 0.442 0.000 1.233 64 I HN 0.151 nan 8.210 nan 0.000 0.431 65 F N 8.961 129.162 119.950 0.420 0.000 2.541 65 F HA 0.275 4.882 4.527 0.134 0.000 0.378 65 F C -1.923 173.801 175.800 -0.126 0.000 1.068 65 F CA -1.761 56.317 58.000 0.130 0.000 1.199 65 F CB 0.414 39.513 39.000 0.164 0.000 1.091 65 F HN 0.233 nan 8.300 nan 0.000 0.555 66 P HA 0.065 nan 4.420 nan 0.000 0.264 66 P C 0.650 177.610 177.300 -0.567 0.000 1.193 66 P CA 0.427 62.983 63.100 -0.907 0.000 0.763 66 P CB 0.825 31.853 31.700 -1.120 0.000 0.810 67 G N 2.752 111.236 108.800 -0.528 0.000 2.442 67 G HA2 -0.254 3.704 3.960 -0.005 0.000 0.219 67 G HA3 -0.254 3.704 3.960 -0.005 0.000 0.219 67 G C 1.338 176.108 174.900 -0.217 0.000 1.141 67 G CA 1.076 45.733 45.100 -0.738 0.000 0.763 67 G HN 0.500 nan 8.290 nan 0.000 0.554 68 V N -0.975 118.820 119.914 -0.197 0.000 2.626 68 V HA 0.028 4.145 4.120 -0.005 0.000 0.252 68 V C 2.550 178.587 176.094 -0.095 0.000 1.067 68 V CA 1.392 63.665 62.300 -0.045 0.000 1.081 68 V CB -0.416 31.359 31.823 -0.079 0.000 0.686 68 V HN 0.338 nan 8.190 nan 0.000 0.468 69 L N -0.648 120.432 121.223 -0.237 0.000 2.240 69 L HA 0.067 4.405 4.340 -0.005 0.000 0.211 69 L C 2.610 179.532 176.870 0.087 0.000 1.106 69 L CA 1.248 55.952 54.840 -0.227 0.000 0.793 69 L CB -0.370 41.290 42.059 -0.666 0.000 0.927 69 L HN 0.277 nan 8.230 nan 0.000 0.446 70 I N -0.531 120.163 120.570 0.207 0.000 2.179 70 I HA -0.272 3.895 4.170 -0.005 0.000 0.242 70 I C 2.468 178.718 176.117 0.223 0.000 1.088 70 I CA 1.176 62.715 61.300 0.398 0.000 1.357 70 I CB -0.316 37.947 38.000 0.438 0.000 1.051 70 I HN 0.008 nan 8.210 nan 0.000 0.409 71 V N 0.691 120.702 119.914 0.162 0.000 2.407 71 V HA -0.268 3.849 4.120 -0.005 0.000 0.248 71 V C 2.510 178.528 176.094 -0.126 0.000 1.055 71 V CA 2.044 64.362 62.300 0.031 0.000 1.049 71 V CB -0.649 31.216 31.823 0.070 0.000 0.662 71 V HN 0.424 nan 8.190 nan 0.000 0.455 72 E N 1.199 121.331 120.200 -0.114 0.000 2.077 72 E HA -0.136 4.212 4.350 -0.005 0.000 0.193 72 E C 2.218 178.653 176.600 -0.275 0.000 0.989 72 E CA 1.679 57.968 56.400 -0.185 0.000 0.800 72 E CB -0.828 28.799 29.700 -0.121 0.000 0.746 72 E HN 0.466 nan 8.360 nan 0.000 0.452 73 G N 0.040 108.678 108.800 -0.270 0.000 2.422 73 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.218 73 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.218 73 G C 1.613 175.835 174.900 -1.130 0.000 1.140 73 G CA 0.955 45.682 45.100 -0.621 0.000 0.775 73 G HN 0.250 nan 8.290 nan 0.000 0.545 74 M N 0.709 119.833 119.600 -0.792 0.000 2.132 74 M HA 0.047 4.525 4.480 -0.005 0.000 0.263 74 M C 3.082 179.171 176.300 -0.351 0.000 1.065 74 M CA 1.295 56.296 55.300 -0.499 0.000 1.122 74 M CB -0.238 32.254 32.600 -0.180 0.000 1.365 74 M HN 0.301 nan 8.290 nan 0.000 0.411 75 A N 0.243 122.801 122.820 -0.438 0.000 1.883 75 A HA -0.226 4.091 4.320 -0.005 0.000 0.217 75 A C 1.993 179.414 177.584 -0.271 0.000 1.186 75 A CA 1.693 53.335 52.037 -0.659 0.000 0.624 75 A CB -0.786 17.534 19.000 -1.134 0.000 0.822 75 A HN 0.559 nan 8.150 nan 0.000 0.444 76 Q N -0.322 119.304 119.800 -0.288 0.000 2.124 76 Q HA -0.117 4.221 4.340 -0.005 0.000 0.202 76 Q C 2.465 178.418 176.000 -0.079 0.000 0.977 76 Q CA 1.697 57.381 55.803 -0.199 0.000 0.850 76 Q CB -0.190 28.328 28.738 -0.367 0.000 0.901 76 Q HN 0.671 nan 8.270 nan 0.000 0.429 77 S N 0.286 115.887 115.700 -0.164 0.000 2.356 77 S HA -0.125 4.343 4.470 -0.005 0.000 0.223 77 S C 1.951 176.600 174.600 0.082 0.000 1.032 77 S CA 1.155 59.320 58.200 -0.058 0.000 1.005 77 S CB -0.552 62.583 63.200 -0.108 0.000 0.867 77 S HN 0.633 nan 8.310 nan 0.000 0.449 78 G N 1.143 109.999 108.800 0.094 0.000 2.408 78 G HA2 -0.018 3.939 3.960 -0.005 0.000 0.217 78 G HA3 -0.018 3.939 3.960 -0.005 0.000 0.217 78 G C 1.417 176.450 174.900 0.221 0.000 1.150 78 G CA 0.875 46.093 45.100 0.196 0.000 0.776 78 G HN 0.558 nan 8.290 nan 0.000 0.542 79 G N 0.286 109.262 108.800 0.293 0.000 2.402 79 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.216 79 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.216 79 G C 1.600 176.568 174.900 0.114 0.000 1.162 79 G CA 0.744 45.957 45.100 0.188 0.000 0.777 79 G HN 0.359 nan 8.290 nan 0.000 0.539 80 F N 0.601 120.554 119.950 0.004 0.000 2.134 80 F HA -0.010 4.522 4.527 0.008 0.000 0.299 80 F C 2.312 178.088 175.800 -0.041 0.000 1.097 80 F CA 1.182 59.168 58.000 -0.023 0.000 1.264 80 F CB -0.049 38.905 39.000 -0.078 0.000 1.001 80 F HN 0.132 nan 8.300 nan 0.000 0.479 81 L N 0.728 122.052 121.223 0.168 0.000 1.994 81 L HA -0.079 4.258 4.340 -0.005 0.000 0.208 81 L C 2.450 179.200 176.870 -0.200 0.000 1.071 81 L CA 2.197 57.065 54.840 0.046 0.000 0.745 81 L CB -1.476 40.642 42.059 0.098 0.000 0.892 81 L HN 0.121 nan 8.230 nan 0.000 0.431 82 A N -0.890 121.721 122.820 -0.349 0.000 1.865 82 A HA -0.272 4.045 4.320 -0.005 0.000 0.217 82 A C 2.311 179.448 177.584 -0.745 0.000 1.191 82 A CA 1.971 53.425 52.037 -0.972 0.000 0.623 82 A CB -1.316 17.092 19.000 -0.987 0.000 0.826 82 A HN 0.560 nan 8.150 nan 0.000 0.444 83 F N 1.892 121.570 119.950 -0.454 0.000 2.069 83 F HA -0.229 4.295 4.527 -0.004 0.000 0.298 83 F C 2.788 178.457 175.800 -0.220 0.000 1.113 83 F CA 2.720 60.581 58.000 -0.233 0.000 1.214 83 F CB -0.627 38.256 39.000 -0.195 0.000 0.978 83 F HN 0.344 nan 8.300 nan 0.000 0.474 84 T N -2.875 111.508 114.554 -0.284 0.000 2.915 84 T HA -0.106 4.241 4.350 -0.005 0.000 0.269 84 T C 2.129 176.678 174.700 -0.252 0.000 1.071 84 T CA 1.225 63.159 62.100 -0.277 0.000 1.132 84 T CB -0.754 67.950 68.868 -0.274 0.000 0.878 84 T HN 0.244 nan 8.240 nan 0.000 0.479 85 S N 1.682 117.201 115.700 -0.302 0.000 2.370 85 S HA 0.048 4.516 4.470 -0.005 0.000 0.226 85 S C 1.885 176.301 174.600 -0.307 0.000 1.033 85 S CA 1.312 59.365 58.200 -0.244 0.000 1.011 85 S CB -0.449 62.600 63.200 -0.253 0.000 0.852 85 S HN 0.462 nan 8.310 nan 0.000 0.457 86 L N -1.248 119.649 121.223 -0.543 0.000 2.102 86 L HA 0.082 4.419 4.340 -0.005 0.000 0.202 86 L C 1.942 178.357 176.870 -0.759 0.000 1.076 86 L CA 0.769 55.149 54.840 -0.766 0.000 0.761 86 L CB -0.184 41.076 42.059 -1.331 0.000 0.921 86 L HN 0.405 nan 8.230 nan 0.000 0.444 87 W N -0.073 120.915 121.300 -0.520 0.000 2.870 87 W HA 0.414 5.070 4.660 -0.007 0.000 0.358 87 W C 1.107 177.421 176.519 -0.342 0.000 1.043 87 W CA 0.593 57.641 57.345 -0.495 0.000 1.692 87 W CB -0.343 28.634 29.460 -0.804 0.000 1.100 87 W HN 0.230 nan 8.180 nan 0.000 0.557 88 G N 1.983 110.716 108.800 -0.113 0.000 2.601 88 G HA2 -0.347 3.611 3.960 -0.005 0.000 0.252 88 G HA3 -0.347 3.611 3.960 -0.005 0.000 0.252 88 G C -0.786 174.196 174.900 0.137 0.000 1.294 88 G CA -0.264 44.859 45.100 0.038 0.000 0.912 88 G HN 0.082 nan 8.290 nan 0.000 0.574 89 F N 2.862 122.887 119.950 0.124 0.000 2.619 89 F HA 0.501 5.024 4.527 -0.006 0.000 0.350 89 F C 0.295 176.202 175.800 0.178 0.000 1.259 89 F CA -0.410 57.702 58.000 0.187 0.000 1.204 89 F CB 0.242 39.434 39.000 0.321 0.000 1.556 89 F HN 0.325 nan 8.300 nan 0.000 0.650 90 D N 7.338 127.668 120.400 -0.115 0.000 2.404 90 D HA 0.260 4.897 4.640 -0.005 0.000 0.267 90 D C -2.063 174.135 176.300 -0.170 0.000 1.194 90 D CA -1.923 52.012 54.000 -0.109 0.000 0.910 90 D CB 1.721 42.535 40.800 0.024 0.000 1.090 90 D HN 0.186 nan 8.370 nan 0.000 0.511 91 P HA -0.116 nan 4.420 nan 0.000 0.216 91 P C 0.994 178.185 177.300 -0.182 0.000 1.150 91 P CA 1.082 64.005 63.100 -0.296 0.000 0.837 91 P CB 0.600 32.141 31.700 -0.265 0.000 0.786 92 E N -0.751 119.368 120.200 -0.135 0.000 2.047 92 E HA -0.125 4.223 4.350 -0.005 0.000 0.191 92 E C 1.929 178.452 176.600 -0.129 0.000 0.987 92 E CA 0.900 57.234 56.400 -0.109 0.000 0.799 92 E CB -0.482 29.171 29.700 -0.078 0.000 0.752 92 E HN 0.156 nan 8.360 nan 0.000 0.449 93 I N 1.322 121.816 120.570 -0.128 0.000 2.394 93 I HA -0.196 3.972 4.170 -0.005 0.000 0.251 93 I C 2.514 178.525 176.117 -0.177 0.000 1.136 93 I CA 0.923 62.102 61.300 -0.202 0.000 1.425 93 I CB -1.413 36.377 38.000 -0.349 0.000 1.079 93 I HN 0.018 nan 8.210 nan 0.000 0.425 94 A N 1.214 123.944 122.820 -0.150 0.000 1.917 94 A HA -0.243 4.074 4.320 -0.005 0.000 0.219 94 A C 2.282 179.645 177.584 -0.367 0.000 1.182 94 A CA 1.752 53.470 52.037 -0.532 0.000 0.633 94 A CB -0.610 17.995 19.000 -0.658 0.000 0.819 94 A HN 0.382 nan 8.150 nan 0.000 0.448 95 K N -0.626 119.629 120.400 -0.242 0.000 2.442 95 K HA -0.062 4.255 4.320 -0.005 0.000 0.198 95 K C 1.561 178.065 176.600 -0.159 0.000 1.042 95 K CA 1.393 57.573 56.287 -0.179 0.000 0.958 95 K CB -0.163 32.256 32.500 -0.133 0.000 0.766 95 K HN 0.747 nan 8.250 nan 0.000 0.474 96 T N -2.095 112.351 114.554 -0.180 0.000 3.069 96 T HA 0.169 4.516 4.350 -0.005 0.000 0.252 96 T C 0.403 175.006 174.700 -0.162 0.000 1.053 96 T CA -0.381 61.624 62.100 -0.158 0.000 0.964 96 T CB 0.342 69.111 68.868 -0.165 0.000 1.005 96 T HN -0.225 nan 8.240 nan 0.000 0.532 97 K N 1.069 121.357 120.400 -0.187 0.000 2.259 97 K HA 0.668 4.985 4.320 -0.005 0.000 0.249 97 K C -0.968 175.572 176.600 -0.101 0.000 0.942 97 K CA -0.801 55.404 56.287 -0.138 0.000 0.816 97 K CB 2.502 34.919 32.500 -0.138 0.000 1.155 97 K HN 0.258 nan 8.250 nan 0.000 0.428 98 I N 1.390 121.945 120.570 -0.025 0.000 2.498 98 I HA 0.251 4.418 4.170 -0.005 0.000 0.290 98 I C -0.508 175.639 176.117 0.050 0.000 1.032 98 I CA -1.225 60.076 61.300 0.003 0.000 1.073 98 I CB 2.224 40.239 38.000 0.024 0.000 1.251 98 I HN 0.028 nan 8.210 nan 0.000 0.426 99 V N 6.781 126.723 119.914 0.047 0.000 2.348 99 V HA 0.200 4.317 4.120 -0.005 0.000 0.270 99 V C -0.718 175.422 176.094 0.076 0.000 1.037 99 V CA -0.513 61.794 62.300 0.011 0.000 0.872 99 V CB 0.700 32.517 31.823 -0.010 0.000 1.002 99 V HN 0.573 nan 8.190 nan 0.000 0.464 100 Y N 5.353 125.595 120.300 -0.095 0.000 2.328 100 Y HA 0.673 5.219 4.550 -0.006 0.000 0.337 100 Y C -0.922 174.915 175.900 -0.105 0.000 0.966 100 Y CA -1.116 56.968 58.100 -0.026 0.000 1.136 100 Y CB 1.056 39.517 38.460 0.001 0.000 1.170 100 Y HN 0.486 nan 8.280 nan 0.000 0.470 101 F N 7.000 127.041 119.950 0.152 0.000 2.424 101 F HA 0.272 4.799 4.527 0.000 0.000 0.356 101 F C 0.947 176.767 175.800 0.034 0.000 1.110 101 F CA -0.058 57.955 58.000 0.020 0.000 1.161 101 F CB 1.425 40.463 39.000 0.062 0.000 1.115 101 F HN 0.718 nan 8.300 nan 0.000 0.507 102 M N 0.940 120.534 119.600 -0.011 0.000 2.412 102 M HA 0.065 4.542 4.480 -0.005 0.000 0.263 102 M C 0.521 176.894 176.300 0.122 0.000 1.122 102 M CA 0.753 56.065 55.300 0.020 0.000 1.179 102 M CB 0.119 32.625 32.600 -0.158 0.000 1.335 102 M HN 0.610 nan 8.290 nan 0.000 0.465 103 T N -1.064 113.566 114.554 0.126 0.000 2.896 103 T HA 0.765 5.112 4.350 -0.005 0.000 0.297 103 T C -0.713 174.066 174.700 0.132 0.000 1.108 103 T CA -0.839 61.328 62.100 0.111 0.000 1.004 103 T CB 2.388 71.299 68.868 0.072 0.000 1.159 103 T HN 0.086 nan 8.240 nan 0.000 0.499 104 I N 0.995 121.615 120.570 0.085 0.000 2.656 104 I HA 0.648 4.815 4.170 -0.005 0.000 0.292 104 I C -1.332 174.805 176.117 0.034 0.000 1.144 104 I CA -0.616 60.717 61.300 0.055 0.000 1.038 104 I CB 2.395 40.411 38.000 0.027 0.000 1.244 104 I HN 0.709 nan 8.210 nan 0.000 0.420 105 D N 4.277 124.688 120.400 0.019 0.000 2.583 105 D HA 0.408 5.045 4.640 -0.005 0.000 0.248 105 D C -0.939 175.352 176.300 -0.016 0.000 1.209 105 D CA -0.259 53.745 54.000 0.006 0.000 0.848 105 D CB 1.514 42.324 40.800 0.016 0.000 1.431 105 D HN 0.338 nan 8.370 nan 0.000 0.436 106 K N -0.123 120.262 120.400 -0.026 0.000 3.071 106 K HA -0.080 4.237 4.320 -0.005 0.000 0.265 106 K C -0.701 175.847 176.600 -0.087 0.000 1.060 106 K CA 0.301 56.563 56.287 -0.042 0.000 0.767 106 K CB -2.585 29.900 32.500 -0.024 0.000 1.241 106 K HN 0.223 nan 8.250 nan 0.000 0.486 107 V N 0.952 120.788 119.914 -0.129 0.000 2.432 107 V HA 0.204 4.321 4.120 -0.005 0.000 0.271 107 V C 0.583 176.464 176.094 -0.355 0.000 1.046 107 V CA -0.126 62.012 62.300 -0.271 0.000 0.945 107 V CB 1.018 32.659 31.823 -0.303 0.000 0.992 107 V HN 0.155 nan 8.190 nan 0.000 0.471 108 K N 4.860 125.011 120.400 -0.415 0.000 2.397 108 K HA 0.645 4.962 4.320 -0.005 0.000 0.253 108 K C -1.218 175.125 176.600 -0.428 0.000 0.932 108 K CA -0.173 55.916 56.287 -0.331 0.000 0.795 108 K CB 1.955 34.379 32.500 -0.127 0.000 1.159 108 K HN 0.457 nan 8.250 nan 0.000 0.424 109 F N 2.475 122.457 119.950 0.054 0.000 2.411 109 F HA 0.436 4.959 4.527 -0.006 0.000 0.352 109 F C 1.319 177.155 175.800 0.061 0.000 1.123 109 F CA -0.584 57.455 58.000 0.066 0.000 1.044 109 F CB 1.541 40.588 39.000 0.078 0.000 1.135 109 F HN 0.397 nan 8.300 nan 0.000 0.461 110 R N 2.330 122.965 120.500 0.224 0.000 2.119 110 R HA 0.406 4.743 4.340 -0.005 0.000 0.202 110 R C -0.189 176.191 176.300 0.133 0.000 1.114 110 R CA 0.325 56.508 56.100 0.140 0.000 1.089 110 R CB 0.497 30.851 30.300 0.090 0.000 1.000 110 R HN 0.449 nan 8.270 nan 0.000 0.487 111 I N 2.660 123.316 120.570 0.143 0.000 2.509 111 I HA 0.325 4.493 4.170 -0.005 0.000 0.293 111 I C -2.428 173.772 176.117 0.138 0.000 1.020 111 I CA -2.783 58.587 61.300 0.117 0.000 1.088 111 I CB 2.025 40.077 38.000 0.087 0.000 1.267 111 I HN -0.151 nan 8.210 nan 0.000 0.430 112 P HA 0.160 nan 4.420 nan 0.000 0.271 112 P C -0.767 176.618 177.300 0.142 0.000 1.216 112 P CA -0.232 62.951 63.100 0.138 0.000 0.776 112 P CB 0.720 32.498 31.700 0.130 0.000 0.881 113 V N 2.973 122.998 119.914 0.185 0.000 2.394 113 V HA 0.520 4.637 4.120 -0.005 0.000 0.282 113 V C 0.677 176.900 176.094 0.215 0.000 1.031 113 V CA -0.180 62.228 62.300 0.179 0.000 0.881 113 V CB 1.253 33.196 31.823 0.201 0.000 0.982 113 V HN 0.805 nan 8.190 nan 0.000 0.451 114 T N 3.210 117.838 114.554 0.123 0.000 2.916 114 T HA 0.649 4.996 4.350 -0.005 0.000 0.292 114 T C -3.095 171.608 174.700 0.005 0.000 1.064 114 T CA -2.684 59.456 62.100 0.068 0.000 1.011 114 T CB 2.123 71.007 68.868 0.027 0.000 1.152 114 T HN 0.339 nan 8.240 nan 0.000 0.510 115 P HA 0.291 nan 4.420 nan 0.000 0.262 115 P C 1.097 178.386 177.300 -0.018 0.000 1.182 115 P CA 1.527 64.587 63.100 -0.067 0.000 0.761 115 P CB 0.146 31.779 31.700 -0.111 0.000 0.795 116 G N 2.061 110.864 108.800 0.005 0.000 2.259 116 G HA2 -0.164 3.793 3.960 -0.005 0.000 0.217 116 G HA3 -0.164 3.793 3.960 -0.005 0.000 0.217 116 G C -0.126 174.764 174.900 -0.016 0.000 1.001 116 G CA -0.407 44.691 45.100 -0.004 0.000 0.627 116 G HN 0.494 nan 8.290 nan 0.000 0.501 117 D N 0.498 120.886 120.400 -0.020 0.000 2.345 117 D HA 0.465 5.102 4.640 -0.005 0.000 0.247 117 D C 0.681 176.944 176.300 -0.063 0.000 1.108 117 D CA -0.133 53.844 54.000 -0.038 0.000 0.894 117 D CB 0.982 41.764 40.800 -0.029 0.000 1.203 117 D HN 0.433 nan 8.370 nan 0.000 0.430 118 R N 2.452 122.899 120.500 -0.088 0.000 2.204 118 R HA 0.270 4.607 4.340 -0.005 0.000 0.341 118 R C -0.937 175.279 176.300 -0.139 0.000 1.035 118 R CA -0.755 55.271 56.100 -0.123 0.000 0.887 118 R CB 0.120 30.284 30.300 -0.228 0.000 1.114 118 R HN 0.218 nan 8.270 nan 0.000 0.473 119 L N 4.270 125.394 121.223 -0.165 0.000 2.312 119 L HA 0.260 4.598 4.340 -0.005 0.000 0.287 119 L C -0.446 176.153 176.870 -0.452 0.000 1.091 119 L CA 0.374 55.055 54.840 -0.264 0.000 0.846 119 L CB 0.920 42.789 42.059 -0.316 0.000 1.219 119 L HN 0.637 nan 8.230 nan 0.000 0.439 120 E N 4.259 124.281 120.200 -0.297 0.000 2.156 120 E HA 0.256 4.603 4.350 -0.005 0.000 0.279 120 E C -1.506 174.986 176.600 -0.179 0.000 0.965 120 E CA -0.615 55.642 56.400 -0.238 0.000 0.789 120 E CB 0.691 30.382 29.700 -0.015 0.000 1.098 120 E HN 0.581 nan 8.360 nan 0.000 0.397 121 Y N 2.951 123.266 120.300 0.026 0.000 2.328 121 Y HA 0.287 4.838 4.550 0.002 0.000 0.337 121 Y C 0.052 175.893 175.900 -0.098 0.000 1.008 121 Y CA -0.900 57.222 58.100 0.036 0.000 1.129 121 Y CB 1.164 39.627 38.460 0.005 0.000 1.185 121 Y HN 0.414 nan 8.280 nan 0.000 0.476 122 H N 5.154 124.339 119.070 0.190 0.000 2.792 122 H HA 0.328 4.880 4.556 -0.006 0.000 0.298 122 H C -1.112 174.286 175.328 0.117 0.000 1.042 122 H CA -0.598 55.526 56.048 0.126 0.000 1.300 122 H CB 1.230 31.043 29.762 0.086 0.000 1.431 122 H HN 0.398 nan 8.280 nan 0.000 0.496 123 L N 3.438 124.771 121.223 0.183 0.000 2.346 123 L HA 0.309 4.646 4.340 -0.005 0.000 0.276 123 L C 0.502 177.458 176.870 0.142 0.000 1.006 123 L CA -0.555 54.376 54.840 0.151 0.000 0.817 123 L CB 2.160 44.297 42.059 0.131 0.000 1.272 123 L HN 0.721 nan 8.230 nan 0.000 0.421 124 E N 1.758 122.038 120.200 0.134 0.000 2.263 124 E HA 0.587 4.935 4.350 -0.005 0.000 0.264 124 E C -1.206 175.479 176.600 0.141 0.000 0.923 124 E CA -0.891 55.586 56.400 0.127 0.000 0.802 124 E CB 2.272 32.034 29.700 0.104 0.000 1.228 124 E HN 0.183 nan 8.360 nan 0.000 0.417 125 V N 3.482 123.487 119.914 0.151 0.000 2.427 125 V HA 0.018 4.135 4.120 -0.005 0.000 0.268 125 V C 1.180 177.334 176.094 0.101 0.000 1.046 125 V CA -0.045 62.354 62.300 0.165 0.000 0.970 125 V CB 0.253 32.194 31.823 0.197 0.000 1.001 125 V HN 0.710 nan 8.190 nan 0.000 0.476 126 L N 4.131 125.405 121.223 0.085 0.000 2.068 126 L HA 0.151 4.489 4.340 -0.005 0.000 0.204 126 L C 1.027 177.899 176.870 0.002 0.000 1.076 126 L CA 1.123 55.989 54.840 0.043 0.000 0.753 126 L CB -0.151 41.933 42.059 0.042 0.000 0.910 126 L HN 0.766 nan 8.230 nan 0.000 0.439 127 K N -0.361 120.029 120.400 -0.017 0.000 2.575 127 K HA 0.449 4.766 4.320 -0.005 0.000 0.279 127 K C -1.487 175.005 176.600 -0.179 0.000 0.969 127 K CA -0.862 55.360 56.287 -0.110 0.000 0.868 127 K CB 1.969 34.392 32.500 -0.129 0.000 1.457 127 K HN 0.128 nan 8.250 nan 0.000 0.426 128 H N -0.595 118.192 119.070 -0.472 0.000 2.894 128 H HA 0.584 5.137 4.556 -0.004 0.000 0.367 128 H C -1.718 173.301 175.328 -0.515 0.000 1.144 128 H CA -0.973 54.617 56.048 -0.763 0.000 1.180 128 H CB 2.443 31.131 29.762 -1.791 0.000 1.758 128 H HN 0.659 nan 8.280 nan 0.000 0.541 129 K N 3.081 123.256 120.400 -0.374 0.000 2.652 129 K HA 0.410 4.727 4.320 -0.005 0.000 0.249 129 K C 0.447 176.984 176.600 -0.105 0.000 0.986 129 K CA 0.261 56.399 56.287 -0.248 0.000 0.867 129 K CB 1.349 33.737 32.500 -0.188 0.000 1.201 129 K HN 1.119 nan 8.250 nan 0.000 0.450 130 G N 3.869 112.643 108.800 -0.042 0.000 2.602 130 G HA2 -0.331 3.626 3.960 -0.005 0.000 0.310 130 G HA3 -0.331 3.626 3.960 -0.005 0.000 0.310 130 G C 0.516 175.520 174.900 0.174 0.000 1.183 130 G CA 0.592 45.721 45.100 0.049 0.000 0.979 130 G HN 0.534 nan 8.290 nan 0.000 0.545 131 M N 0.812 120.517 119.600 0.175 0.000 2.371 131 M HA 0.371 4.849 4.480 -0.005 0.000 0.246 131 M C 0.626 177.110 176.300 0.305 0.000 1.103 131 M CA 0.328 55.786 55.300 0.262 0.000 1.010 131 M CB 0.094 32.794 32.600 0.166 0.000 1.457 131 M HN 0.310 nan 8.290 nan 0.000 0.486 132 I N 0.144 120.835 120.570 0.202 0.000 2.304 132 I HA 0.182 4.350 4.170 -0.005 0.000 0.291 132 I C -1.140 175.055 176.117 0.129 0.000 1.018 132 I CA -0.247 61.125 61.300 0.121 0.000 1.260 132 I CB 0.071 38.072 38.000 0.002 0.000 1.390 132 I HN 0.164 nan 8.210 nan 0.000 0.475 133 W N 5.133 126.391 121.300 -0.069 0.000 2.600 133 W HA 0.505 5.163 4.660 -0.003 0.000 0.325 133 W C -0.247 176.259 176.519 -0.021 0.000 1.034 133 W CA -0.483 56.849 57.345 -0.022 0.000 1.226 133 W CB 1.264 30.693 29.460 -0.051 0.000 1.379 133 W HN 0.378 nan 8.180 nan 0.000 0.466 134 Q N 2.768 122.661 119.800 0.155 0.000 2.333 134 Q HA 0.563 4.901 4.340 -0.005 0.000 0.265 134 Q C -0.243 175.858 176.000 0.167 0.000 0.989 134 Q CA -0.843 55.039 55.803 0.131 0.000 0.842 134 Q CB 2.040 30.813 28.738 0.057 0.000 1.262 134 Q HN 0.411 nan 8.270 nan 0.000 0.451 135 V N -0.969 119.065 119.914 0.200 0.000 3.019 135 V HA 1.058 5.175 4.120 -0.005 0.000 0.317 135 V C -0.053 176.125 176.094 0.141 0.000 1.094 135 V CA -0.635 61.777 62.300 0.187 0.000 1.000 135 V CB 1.870 33.829 31.823 0.227 0.000 1.060 135 V HN 0.759 nan 8.190 nan 0.000 0.443 136 G N -0.882 107.988 108.800 0.117 0.000 2.601 136 G HA2 0.882 4.839 3.960 -0.005 0.000 0.291 136 G HA3 0.882 4.839 3.960 -0.005 0.000 0.291 136 G C -0.458 174.497 174.900 0.091 0.000 1.456 136 G CA 0.242 45.394 45.100 0.087 0.000 0.804 136 G HN 1.903 nan 8.290 nan 0.000 0.499 137 G N -1.140 107.708 108.800 0.080 0.000 2.455 137 G HA2 0.714 4.671 3.960 -0.005 0.000 0.223 137 G HA3 0.714 4.671 3.960 -0.005 0.000 0.223 137 G C -0.386 174.568 174.900 0.090 0.000 1.226 137 G CA 1.114 46.272 45.100 0.095 0.000 0.948 137 G HN 1.920 nan 8.290 nan 0.000 0.478 138 T N -1.987 112.645 114.554 0.130 0.000 2.916 138 T HA 0.852 5.199 4.350 -0.005 0.000 0.292 138 T C -0.229 174.601 174.700 0.216 0.000 1.055 138 T CA 0.256 62.427 62.100 0.119 0.000 1.009 138 T CB 1.847 70.740 68.868 0.042 0.000 1.118 138 T HN 2.050 nan 8.240 nan 0.000 0.497 139 A N 1.502 124.443 122.820 0.202 0.000 2.292 139 A HA 0.704 5.021 4.320 -0.005 0.000 0.319 139 A C -0.312 177.356 177.584 0.139 0.000 1.206 139 A CA -0.765 51.412 52.037 0.233 0.000 0.835 139 A CB 0.706 19.873 19.000 0.278 0.000 1.164 139 A HN 0.814 nan 8.150 nan 0.000 0.505 140 Q N 0.806 120.677 119.800 0.118 0.000 2.375 140 Q HA 0.617 4.954 4.340 -0.005 0.000 0.271 140 Q C -1.464 174.550 176.000 0.023 0.000 1.074 140 Q CA -0.827 55.007 55.803 0.052 0.000 0.808 140 Q CB 2.886 31.624 28.738 0.001 0.000 1.327 140 Q HN 0.473 nan 8.270 nan 0.000 0.441 141 V N 2.012 121.931 119.914 0.008 0.000 2.483 141 V HA 0.136 4.253 4.120 -0.005 0.000 0.297 141 V C -0.323 175.761 176.094 -0.017 0.000 1.027 141 V CA -0.501 61.791 62.300 -0.014 0.000 0.855 141 V CB 1.475 33.295 31.823 -0.004 0.000 0.995 141 V HN 0.968 nan 8.190 nan 0.000 0.424 142 D N 4.370 124.750 120.400 -0.033 0.000 2.686 142 D HA -0.163 4.475 4.640 -0.005 0.000 0.235 142 D C 1.256 177.542 176.300 -0.023 0.000 1.160 142 D CA 2.153 56.134 54.000 -0.032 0.000 0.645 142 D CB -0.980 39.802 40.800 -0.030 0.000 1.039 142 D HN 1.445 nan 8.370 nan 0.000 0.423 143 G N -0.546 108.241 108.800 -0.023 0.000 2.336 143 G HA2 -0.372 3.585 3.960 -0.005 0.000 0.233 143 G HA3 -0.372 3.585 3.960 -0.005 0.000 0.233 143 G C 0.481 175.360 174.900 -0.035 0.000 1.053 143 G CA 0.453 45.536 45.100 -0.029 0.000 0.625 143 G HN 0.623 nan 8.290 nan 0.000 0.511 144 K N 0.666 121.055 120.400 -0.019 0.000 2.237 144 K HA 0.580 4.897 4.320 -0.005 0.000 0.270 144 K C 0.417 177.013 176.600 -0.007 0.000 1.015 144 K CA -0.289 55.992 56.287 -0.010 0.000 0.949 144 K CB 1.844 34.347 32.500 0.005 0.000 0.976 144 K HN 0.120 nan 8.250 nan 0.000 0.472 145 V N 4.396 124.307 119.914 -0.004 0.000 2.455 145 V HA -0.010 4.107 4.120 -0.005 0.000 0.273 145 V C 1.039 177.162 176.094 0.048 0.000 1.045 145 V CA -0.017 62.290 62.300 0.011 0.000 0.976 145 V CB 0.912 32.735 31.823 -0.000 0.000 0.993 145 V HN 0.750 nan 8.190 nan 0.000 0.475 146 V N 2.350 122.311 119.914 0.079 0.000 3.431 146 V HA 0.740 4.858 4.120 -0.005 0.000 0.253 146 V C 0.605 176.808 176.094 0.180 0.000 1.184 146 V CA 0.785 63.160 62.300 0.125 0.000 1.104 146 V CB 0.137 32.039 31.823 0.132 0.000 0.799 146 V HN 0.920 nan 8.190 nan 0.000 0.462 147 A N 0.674 123.582 122.820 0.148 0.000 2.605 147 A HA 0.758 5.076 4.320 -0.005 0.000 0.294 147 A C -0.992 176.616 177.584 0.041 0.000 1.062 147 A CA -0.477 51.630 52.037 0.117 0.000 0.682 147 A CB 1.348 20.504 19.000 0.260 0.000 1.278 147 A HN 0.591 nan 8.150 nan 0.000 0.410 148 E N 0.323 120.491 120.200 -0.054 0.000 2.369 148 E HA 0.856 5.203 4.350 -0.005 0.000 0.270 148 E C -0.599 175.947 176.600 -0.091 0.000 0.909 148 E CA -0.983 55.394 56.400 -0.039 0.000 0.775 148 E CB 2.385 32.066 29.700 -0.032 0.000 1.270 148 E HN 1.863 nan 8.360 nan 0.000 0.445 149 A N 1.417 124.213 122.820 -0.040 0.000 2.590 149 A HA 0.426 4.743 4.320 -0.005 0.000 0.296 149 A C -1.553 176.030 177.584 -0.001 0.000 1.050 149 A CA -0.836 51.174 52.037 -0.046 0.000 0.697 149 A CB 1.500 20.468 19.000 -0.054 0.000 1.277 149 A HN 0.623 nan 8.150 nan 0.000 0.411 150 E N 0.311 120.514 120.200 0.006 0.000 2.227 150 E HA 0.749 5.096 4.350 -0.005 0.000 0.268 150 E C -1.481 175.156 176.600 0.061 0.000 0.907 150 E CA -0.655 55.769 56.400 0.040 0.000 0.786 150 E CB 2.346 32.068 29.700 0.036 0.000 1.191 150 E HN 0.505 nan 8.360 nan 0.000 0.411 151 L N 1.969 123.263 121.223 0.118 0.000 2.455 151 L HA 0.455 4.792 4.340 -0.005 0.000 0.264 151 L C -0.732 176.300 176.870 0.269 0.000 0.968 151 L CA -0.664 54.301 54.840 0.209 0.000 0.827 151 L CB 2.056 44.248 42.059 0.223 0.000 1.317 151 L HN 0.277 nan 8.230 nan 0.000 0.407 152 K N 2.375 122.929 120.400 0.256 0.000 2.376 152 K HA 0.897 5.214 4.320 -0.005 0.000 0.257 152 K C -1.427 175.153 176.600 -0.032 0.000 0.939 152 K CA -0.368 55.990 56.287 0.118 0.000 0.809 152 K CB 2.033 34.564 32.500 0.052 0.000 1.121 152 K HN 0.736 nan 8.250 nan 0.000 0.425 153 A N 4.624 127.287 122.820 -0.262 0.000 2.380 153 A HA 0.634 4.951 4.320 -0.005 0.000 0.315 153 A C -1.185 176.170 177.584 -0.383 0.000 1.101 153 A CA -0.908 50.719 52.037 -0.683 0.000 0.771 153 A CB 1.542 19.771 19.000 -1.284 0.000 1.287 153 A HN 0.811 nan 8.150 nan 0.000 0.436 154 M N 2.715 122.028 119.600 -0.478 0.000 2.243 154 M HA 0.521 4.998 4.480 -0.005 0.000 0.324 154 M C -1.623 174.601 176.300 -0.126 0.000 1.031 154 M CA -0.610 54.533 55.300 -0.261 0.000 0.949 154 M CB 0.762 33.159 32.600 -0.339 0.000 1.615 154 M HN 0.633 nan 8.290 nan 0.000 0.430 155 I N 4.233 124.802 120.570 -0.001 0.000 2.395 155 I HA 0.577 4.744 4.170 -0.005 0.000 0.289 155 I C 0.039 176.235 176.117 0.131 0.000 1.023 155 I CA -0.309 61.038 61.300 0.079 0.000 1.350 155 I CB 1.240 39.324 38.000 0.140 0.000 1.409 155 I HN 0.774 nan 8.210 nan 0.000 0.507 156 A N 5.488 128.384 122.820 0.127 0.000 2.569 156 A HA 0.617 4.934 4.320 -0.005 0.000 0.290 156 A C -0.834 176.790 177.584 0.066 0.000 1.136 156 A CA -0.767 51.339 52.037 0.114 0.000 0.710 156 A CB 1.270 20.350 19.000 0.134 0.000 1.303 156 A HN 0.570 nan 8.150 nan 0.000 0.413 157 E N 0.856 121.082 120.200 0.043 0.000 2.360 157 E HA 0.162 4.509 4.350 -0.005 0.000 0.269 157 E C -0.243 176.347 176.600 -0.016 0.000 1.022 157 E CA -0.191 56.208 56.400 -0.003 0.000 0.887 157 E CB 0.739 30.439 29.700 -0.001 0.000 0.990 157 E HN 0.485 nan 8.360 nan 0.000 0.426 158 R N 3.212 123.684 120.500 -0.046 0.000 2.502 158 R HA -0.076 4.261 4.340 -0.005 0.000 0.292 158 R C 0.963 177.237 176.300 -0.043 0.000 0.998 158 R CA 0.014 56.083 56.100 -0.052 0.000 1.056 158 R CB 0.311 30.566 30.300 -0.076 0.000 0.939 158 R HN 0.437 nan 8.270 nan 0.000 0.411 159 E N 0.000 120.177 120.200 -0.039 0.000 2.725 159 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 159 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 159 E CB 0.000 29.677 29.700 -0.037 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440