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 3fez_1_A DATA FIRST_RESID -6 DATA SEQUENCE ENLYFQGXKK VFITTGTEHY LRQLXANYTG GNVTLLQNFS QSLLYQESTG DATA SEQUENCE EKLFQEGAEY RVLQSSGSLK GFGVVVFEYI HLRDEEIPIF LQXYQRASLH DATA SEQUENCE FSETPGLQST KLTKAXNXNK FLIISFWDSE VFFHDWKKTP LSKEITNIXK DATA SEQUENCE KNNTQSGFSH EDIYHYPEF 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 -6 E HA 0.000 nan 4.350 nan 0.000 0.291 -6 E C 0.000 176.657 176.600 0.095 0.000 1.382 -6 E CA 0.000 56.438 56.400 0.063 0.000 0.976 -6 E CB 0.000 29.730 29.700 0.050 0.000 0.812 -5 N N 1.833 120.614 118.700 0.135 0.000 2.949 -5 N HA 0.427 5.167 4.740 -0.000 0.000 0.243 -5 N C 0.787 176.445 175.510 0.246 0.000 1.113 -5 N CA 0.022 53.207 53.050 0.226 0.000 0.980 -5 N CB 0.789 39.469 38.487 0.321 0.000 1.256 -5 N HN 0.334 nan 8.380 nan 0.000 0.508 -4 L N -0.106 121.217 121.223 0.168 0.000 2.261 -4 L HA -0.204 4.135 4.340 -0.000 0.000 0.216 -4 L C 1.847 178.784 176.870 0.111 0.000 1.114 -4 L CA 1.132 56.045 54.840 0.122 0.000 0.777 -4 L CB -0.389 41.721 42.059 0.085 0.000 0.910 -4 L HN 0.527 nan 8.230 nan 0.000 0.440 -3 Y N 0.339 120.639 120.300 0.001 0.000 2.165 -3 Y HA -0.295 4.254 4.550 -0.000 0.000 0.286 -3 Y C 2.060 177.812 175.900 -0.246 0.000 1.155 -3 Y CA 1.789 59.794 58.100 -0.158 0.000 1.164 -3 Y CB -0.169 38.111 38.460 -0.302 0.000 0.978 -3 Y HN -0.001 nan 8.280 nan 0.000 0.513 -2 F N -0.824 119.211 119.950 0.143 0.000 2.374 -2 F HA 0.055 4.582 4.527 -0.000 0.000 0.291 -2 F C 2.094 177.888 175.800 -0.010 0.000 1.084 -2 F CA 0.896 58.924 58.000 0.046 0.000 1.413 -2 F CB -0.215 38.859 39.000 0.122 0.000 1.099 -2 F HN -0.045 nan 8.300 nan 0.000 0.534 -1 Q N 0.047 119.967 119.800 0.200 0.000 2.247 -1 Q HA 0.227 4.567 4.340 -0.000 0.000 0.211 -1 Q C 1.367 177.398 176.000 0.051 0.000 0.861 -1 Q CA -0.100 55.768 55.803 0.109 0.000 0.949 -1 Q CB 0.565 29.370 28.738 0.113 0.000 1.115 -1 Q HN 0.312 nan 8.270 nan 0.000 0.507 3 K N 1.373 121.748 120.400 -0.041 0.000 2.395 3 K HA 0.668 4.988 4.320 -0.000 0.000 0.247 3 K C -0.875 175.650 176.600 -0.126 0.000 0.973 3 K CA -0.992 55.218 56.287 -0.129 0.000 0.828 3 K CB 2.542 34.924 32.500 -0.196 0.000 1.272 3 K HN 0.269 nan 8.250 nan 0.000 0.439 4 V N 2.136 121.921 119.914 -0.215 0.000 2.588 4 V HA 0.488 4.608 4.120 -0.000 0.000 0.304 4 V C -1.198 174.728 176.094 -0.279 0.000 1.042 4 V CA -0.798 61.388 62.300 -0.191 0.000 0.877 4 V CB 1.283 33.044 31.823 -0.103 0.000 0.996 4 V HN 0.536 nan 8.190 nan 0.000 0.425 5 F N 4.918 124.836 119.950 -0.052 0.000 2.482 5 F HA 0.645 5.172 4.527 -0.000 0.000 0.331 5 F C -0.103 175.723 175.800 0.042 0.000 1.115 5 F CA -0.728 57.290 58.000 0.029 0.000 0.955 5 F CB 1.758 40.747 39.000 -0.018 0.000 1.136 5 F HN 0.146 nan 8.300 nan 0.000 0.452 6 I N 2.976 123.721 120.570 0.292 0.000 2.410 6 I HA 0.326 4.496 4.170 -0.000 0.000 0.286 6 I C -0.503 175.714 176.117 0.167 0.000 1.009 6 I CA -0.486 60.936 61.300 0.203 0.000 1.111 6 I CB 1.433 39.553 38.000 0.200 0.000 1.262 6 I HN 0.484 nan 8.210 nan 0.000 0.443 7 T N 4.428 119.045 114.554 0.106 0.000 2.812 7 T HA 0.588 4.938 4.350 -0.000 0.000 0.282 7 T C 0.337 175.064 174.700 0.046 0.000 0.990 7 T CA -0.592 61.565 62.100 0.094 0.000 0.960 7 T CB 1.867 70.804 68.868 0.114 0.000 0.948 7 T HN 0.705 nan 8.240 nan 0.000 0.438 8 T N 0.091 114.668 114.554 0.039 0.000 2.950 8 T HA 0.957 5.307 4.350 -0.000 0.000 0.288 8 T C 0.253 174.972 174.700 0.030 0.000 1.035 8 T CA -0.445 61.667 62.100 0.020 0.000 1.028 8 T CB 2.003 70.879 68.868 0.013 0.000 1.109 8 T HN 1.051 nan 8.240 nan 0.000 0.514 9 G N 0.642 109.464 108.800 0.036 0.000 2.345 9 G HA2 0.435 4.394 3.960 -0.000 0.000 0.285 9 G HA3 0.435 4.394 3.960 -0.000 0.000 0.285 9 G C -0.304 174.632 174.900 0.061 0.000 1.297 9 G CA -0.246 44.864 45.100 0.016 0.000 0.875 9 G HN 1.304 nan 8.290 nan 0.000 0.506 10 T N -1.687 112.912 114.554 0.075 0.000 2.860 10 T HA 0.396 4.745 4.350 -0.000 0.000 0.299 10 T C 1.209 175.994 174.700 0.141 0.000 1.045 10 T CA 0.909 63.072 62.100 0.105 0.000 1.071 10 T CB 1.885 70.828 68.868 0.124 0.000 0.985 10 T HN 0.791 nan 8.240 nan 0.000 0.537 11 E N -0.113 120.157 120.200 0.117 0.000 2.077 11 E HA -0.284 4.066 4.350 -0.000 0.000 0.193 11 E C 1.841 178.517 176.600 0.127 0.000 0.989 11 E CA 1.107 57.570 56.400 0.105 0.000 0.800 11 E CB -0.225 29.526 29.700 0.086 0.000 0.746 11 E HN 0.874 nan 8.360 nan 0.000 0.452 12 H N -0.745 118.363 119.070 0.064 0.000 2.321 12 H HA -0.206 4.349 4.556 -0.000 0.000 0.300 12 H C 2.054 177.424 175.328 0.070 0.000 1.087 12 H CA 1.990 58.071 56.048 0.055 0.000 1.319 12 H CB -0.292 29.502 29.762 0.054 0.000 1.379 12 H HN 0.310 nan 8.280 nan 0.000 0.501 13 Y N 1.320 121.622 120.300 0.004 0.000 2.128 13 Y HA -0.213 4.337 4.550 -0.000 0.000 0.284 13 Y C 2.693 178.546 175.900 -0.079 0.000 1.154 13 Y CA 1.677 59.743 58.100 -0.056 0.000 1.149 13 Y CB -0.509 37.960 38.460 0.014 0.000 0.976 13 Y HN 0.125 nan 8.280 nan 0.000 0.505 14 L N -0.320 120.958 121.223 0.092 0.000 2.141 14 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 14 L C 2.509 179.328 176.870 -0.085 0.000 1.094 14 L CA 1.225 56.074 54.840 0.015 0.000 0.763 14 L CB -0.466 41.642 42.059 0.082 0.000 0.908 14 L HN 0.174 nan 8.230 nan 0.000 0.437 15 R N -0.389 120.053 120.500 -0.096 0.000 2.115 15 R HA -0.128 4.212 4.340 -0.000 0.000 0.226 15 R C 2.275 178.465 176.300 -0.185 0.000 1.100 15 R CA 0.979 57.013 56.100 -0.110 0.000 0.980 15 R CB -0.143 30.110 30.300 -0.079 0.000 0.875 15 R HN 0.502 nan 8.270 nan 0.000 0.445 16 Q N 0.433 120.052 119.800 -0.302 0.000 2.046 16 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 16 Q C 0.969 176.793 176.000 -0.294 0.000 0.975 16 Q CA 0.565 56.172 55.803 -0.327 0.000 0.836 16 Q CB -0.145 28.331 28.738 -0.437 0.000 0.896 16 Q HN 0.100 nan 8.270 nan 0.000 0.428 20 N N -0.666 117.982 118.700 -0.085 0.000 2.422 20 N HA 0.273 5.013 4.740 -0.000 0.000 0.181 20 N C 0.491 175.969 175.510 -0.053 0.000 1.080 20 N CA 1.476 54.481 53.050 -0.075 0.000 0.893 20 N CB -0.232 38.197 38.487 -0.097 0.000 0.973 20 N HN 0.749 nan 8.380 nan 0.000 0.456 21 Y N -0.728 119.543 120.300 -0.049 0.000 2.654 21 Y HA 0.755 5.305 4.550 -0.000 0.000 0.328 21 Y C 0.527 176.413 175.900 -0.023 0.000 1.174 21 Y CA -0.981 57.098 58.100 -0.035 0.000 1.293 21 Y CB 0.926 39.362 38.460 -0.041 0.000 1.464 21 Y HN -0.031 nan 8.280 nan 0.000 0.559 22 T N -0.543 114.002 114.554 -0.015 0.000 2.957 22 T HA 0.576 4.926 4.350 -0.000 0.000 0.336 22 T C 0.039 174.739 174.700 0.001 0.000 1.462 22 T CA 0.677 62.774 62.100 -0.005 0.000 1.073 22 T CB 0.391 69.256 68.868 -0.005 0.000 1.319 22 T HN 2.956 nan 8.240 nan 0.000 0.485 23 G N 1.948 110.754 108.800 0.010 0.000 2.641 23 G HA2 0.272 4.232 3.960 -0.000 0.000 0.254 23 G HA3 0.272 4.232 3.960 -0.000 0.000 0.254 23 G C 1.052 175.963 174.900 0.018 0.000 1.315 23 G CA 1.013 46.122 45.100 0.015 0.000 0.907 23 G HN 2.479 nan 8.290 nan 0.000 0.572 24 G N -1.172 107.639 108.800 0.018 0.000 2.179 24 G HA2 -0.071 3.888 3.960 -0.000 0.000 0.257 24 G HA3 -0.071 3.888 3.960 -0.000 0.000 0.257 24 G C 0.715 175.640 174.900 0.041 0.000 1.010 24 G CA 1.126 46.237 45.100 0.018 0.000 0.736 24 G HN 2.385 nan 8.290 nan 0.000 0.513 25 N N -2.314 116.422 118.700 0.060 0.000 2.708 25 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 25 N C 0.726 176.333 175.510 0.162 0.000 1.097 25 N CA 1.147 54.262 53.050 0.109 0.000 0.710 25 N CB -1.273 37.297 38.487 0.140 0.000 1.032 25 N HN 0.853 nan 8.380 nan 0.000 0.551 26 V N 0.950 120.929 119.914 0.107 0.000 2.509 26 V HA 0.024 4.143 4.120 -0.000 0.000 0.297 26 V C 0.970 177.152 176.094 0.146 0.000 1.014 26 V CA 0.722 63.089 62.300 0.111 0.000 1.127 26 V CB 0.804 32.661 31.823 0.056 0.000 0.925 26 V HN 0.208 nan 8.190 nan 0.000 0.480 27 T N 6.536 121.206 114.554 0.194 0.000 2.879 27 T HA 0.465 4.815 4.350 -0.000 0.000 0.290 27 T C -0.616 174.132 174.700 0.079 0.000 0.993 27 T CA -0.444 61.749 62.100 0.156 0.000 0.975 27 T CB 1.497 70.476 68.868 0.185 0.000 0.981 27 T HN 0.431 nan 8.240 nan 0.000 0.439 28 L N 4.946 126.190 121.223 0.036 0.000 2.305 28 L HA 0.691 5.030 4.340 -0.000 0.000 0.281 28 L C -1.271 175.551 176.870 -0.080 0.000 1.085 28 L CA -0.077 54.763 54.840 -0.000 0.000 0.813 28 L CB 0.155 42.232 42.059 0.030 0.000 1.157 28 L HN 0.596 nan 8.230 nan 0.000 0.436 29 L N 4.820 125.977 121.223 -0.108 0.000 2.350 29 L HA 0.662 5.001 4.340 -0.000 0.000 0.260 29 L C -0.710 176.147 176.870 -0.021 0.000 1.015 29 L CA -0.729 54.027 54.840 -0.140 0.000 0.821 29 L CB 2.168 44.096 42.059 -0.218 0.000 1.370 29 L HN 0.600 nan 8.230 nan 0.000 0.416 30 Q N 1.066 120.864 119.800 -0.003 0.000 2.462 30 Q HA 0.476 4.816 4.340 -0.000 0.000 0.285 30 Q C -1.601 174.240 176.000 -0.266 0.000 1.035 30 Q CA -0.983 54.815 55.803 -0.007 0.000 0.799 30 Q CB 3.030 31.718 28.738 -0.082 0.000 1.452 30 Q HN 0.744 nan 8.270 nan 0.000 0.404 31 N N -0.788 117.819 118.700 -0.154 0.000 3.387 31 N HA 0.264 5.004 4.740 -0.000 0.000 0.322 31 N C -0.219 175.314 175.510 0.039 0.000 1.588 31 N CA -0.824 52.129 53.050 -0.161 0.000 0.778 31 N CB -0.077 38.200 38.487 -0.350 0.000 1.883 31 N HN 0.515 nan 8.380 nan 0.000 0.628 32 F N 0.699 120.643 119.950 -0.010 0.000 2.095 32 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 32 F C 1.935 177.739 175.800 0.007 0.000 1.104 32 F CA 2.132 60.146 58.000 0.023 0.000 1.232 32 F CB -0.232 38.780 39.000 0.019 0.000 0.987 32 F HN 0.467 nan 8.300 nan 0.000 0.475 33 S N -1.205 114.639 115.700 0.240 0.000 2.317 33 S HA -0.069 4.401 4.470 -0.000 0.000 0.212 33 S C 0.777 175.416 174.600 0.065 0.000 1.030 33 S CA 0.592 58.884 58.200 0.153 0.000 0.970 33 S CB -0.212 63.056 63.200 0.114 0.000 0.928 33 S HN 0.402 nan 8.310 nan 0.000 0.451 34 Q N -0.226 119.617 119.800 0.071 0.000 2.528 34 Q HA 0.553 4.893 4.340 -0.000 0.000 0.289 34 Q C -1.532 174.563 176.000 0.159 0.000 1.091 34 Q CA -0.492 55.373 55.803 0.103 0.000 0.797 34 Q CB 2.111 30.929 28.738 0.133 0.000 1.466 34 Q HN 0.249 nan 8.270 nan 0.000 0.436 35 S N 0.705 116.479 115.700 0.124 0.000 2.638 35 S HA 0.760 5.229 4.470 -0.000 0.000 0.298 35 S C -1.251 173.374 174.600 0.043 0.000 1.111 35 S CA -0.702 57.558 58.200 0.101 0.000 1.027 35 S CB 1.084 64.324 63.200 0.067 0.000 1.064 35 S HN 0.501 nan 8.310 nan 0.000 0.525 36 L N 2.044 123.227 121.223 -0.067 0.000 2.505 36 L HA 0.667 5.006 4.340 -0.000 0.000 0.259 36 L C -2.185 174.618 176.870 -0.112 0.000 0.952 36 L CA -0.845 53.883 54.840 -0.186 0.000 0.840 36 L CB 1.539 43.232 42.059 -0.610 0.000 1.358 36 L HN 0.547 nan 8.230 nan 0.000 0.409 37 L N 3.932 125.134 121.223 -0.034 0.000 2.313 37 L HA 0.486 4.826 4.340 -0.000 0.000 0.283 37 L C -1.365 175.573 176.870 0.113 0.000 1.013 37 L CA -0.133 54.732 54.840 0.040 0.000 0.816 37 L CB 1.446 43.535 42.059 0.049 0.000 1.236 37 L HN 0.577 nan 8.230 nan 0.000 0.419 38 Y N 4.557 124.879 120.300 0.037 0.000 2.335 38 Y HA 0.616 5.166 4.550 -0.000 0.000 0.338 38 Y C -0.679 175.295 175.900 0.123 0.000 0.977 38 Y CA -0.238 57.932 58.100 0.116 0.000 1.114 38 Y CB 1.066 39.631 38.460 0.174 0.000 1.182 38 Y HN 0.705 nan 8.280 nan 0.000 0.463 39 Q N 4.777 124.384 119.800 -0.322 0.000 2.331 39 Q HA 0.376 4.716 4.340 -0.000 0.000 0.272 39 Q C -1.735 174.074 176.000 -0.317 0.000 1.062 39 Q CA -0.787 54.890 55.803 -0.210 0.000 0.806 39 Q CB 1.930 30.658 28.738 -0.017 0.000 1.312 39 Q HN 0.833 nan 8.270 nan 0.000 0.431 40 E N 1.199 121.274 120.200 -0.209 0.000 2.191 40 E HA 0.567 4.917 4.350 -0.000 0.000 0.274 40 E C -1.153 175.457 176.600 0.017 0.000 0.948 40 E CA -0.385 55.952 56.400 -0.104 0.000 0.802 40 E CB 1.919 31.584 29.700 -0.057 0.000 1.137 40 E HN 0.665 nan 8.360 nan 0.000 0.397 41 S N 0.968 116.712 115.700 0.074 0.000 2.643 41 S HA 0.559 5.029 4.470 -0.000 0.000 0.270 41 S C -0.824 173.821 174.600 0.075 0.000 1.166 41 S CA -0.967 57.282 58.200 0.081 0.000 0.815 41 S CB 1.878 65.141 63.200 0.106 0.000 1.139 41 S HN 0.265 nan 8.310 nan 0.000 0.472 42 T N 0.887 115.471 114.554 0.051 0.000 2.824 42 T HA 0.866 5.215 4.350 -0.000 0.000 0.282 42 T C 0.275 174.994 174.700 0.033 0.000 0.993 42 T CA 0.448 62.569 62.100 0.034 0.000 0.967 42 T CB 0.793 69.671 68.868 0.017 0.000 0.960 42 T HN 1.816 nan 8.240 nan 0.000 0.441 43 G N 2.495 111.314 108.800 0.031 0.000 2.343 43 G HA2 0.052 4.012 3.960 -0.000 0.000 0.562 43 G HA3 0.052 4.012 3.960 -0.000 0.000 0.562 43 G C -1.367 173.553 174.900 0.034 0.000 1.269 43 G CA -0.986 44.126 45.100 0.019 0.000 1.011 43 G HN 0.579 nan 8.290 nan 0.000 0.498 44 E N 0.395 120.600 120.200 0.009 0.000 2.371 44 E HA 0.307 4.657 4.350 -0.000 0.000 0.257 44 E C 0.667 177.285 176.600 0.031 0.000 1.134 44 E CA -0.487 55.921 56.400 0.012 0.000 0.919 44 E CB 1.031 30.717 29.700 -0.022 0.000 1.025 44 E HN 0.648 nan 8.360 nan 0.000 0.438 45 K N 1.337 121.785 120.400 0.079 0.000 2.414 45 K HA 0.066 4.386 4.320 -0.000 0.000 0.272 45 K C 0.362 176.864 176.600 -0.164 0.000 0.993 45 K CA 0.087 56.414 56.287 0.067 0.000 0.964 45 K CB 0.387 32.976 32.500 0.148 0.000 0.925 45 K HN 0.392 nan 8.250 nan 0.000 0.487 46 L N 2.363 123.376 121.223 -0.350 0.000 3.414 46 L HA 0.184 4.524 4.340 -0.000 0.000 0.172 46 L C 0.625 177.042 176.870 -0.756 0.000 1.268 46 L CA -0.232 54.191 54.840 -0.696 0.000 0.871 46 L CB 0.074 41.592 42.059 -0.901 0.000 1.470 46 L HN 0.620 nan 8.230 nan 0.000 0.600 47 F N -0.508 119.369 119.950 -0.122 0.000 2.729 47 F HA 0.302 4.829 4.527 -0.000 0.000 0.315 47 F C 0.286 175.990 175.800 -0.160 0.000 1.102 47 F CA -0.938 56.997 58.000 -0.108 0.000 1.204 47 F CB -0.410 38.540 39.000 -0.085 0.000 1.052 47 F HN -0.028 nan 8.300 nan 0.000 0.551 48 Q N 2.033 121.695 119.800 -0.230 0.000 2.286 48 Q HA 0.051 4.391 4.340 -0.000 0.000 0.290 48 Q C 0.317 176.231 176.000 -0.143 0.000 1.049 48 Q CA 0.632 56.214 55.803 -0.368 0.000 0.923 48 Q CB 0.442 28.488 28.738 -1.154 0.000 1.183 48 Q HN 0.395 nan 8.270 nan 0.000 0.383 49 E N 0.860 121.037 120.200 -0.038 0.000 2.376 49 E HA 0.561 4.911 4.350 -0.000 0.000 0.254 49 E C 0.227 176.889 176.600 0.102 0.000 1.213 49 E CA -0.024 56.409 56.400 0.055 0.000 0.945 49 E CB 0.563 30.325 29.700 0.104 0.000 1.057 49 E HN 0.753 nan 8.360 nan 0.000 0.479 50 G N -0.546 108.334 108.800 0.133 0.000 2.661 50 G HA2 0.071 4.031 3.960 -0.000 0.000 0.685 50 G HA3 0.071 4.031 3.960 -0.000 0.000 0.685 50 G C -0.759 174.263 174.900 0.204 0.000 1.298 50 G CA -0.614 44.592 45.100 0.177 0.000 0.855 50 G HN 0.680 nan 8.290 nan 0.000 0.560 51 A N 0.007 122.931 122.820 0.173 0.000 2.366 51 A HA 0.665 4.985 4.320 -0.000 0.000 0.272 51 A C 0.468 178.004 177.584 -0.080 0.000 1.135 51 A CA 0.719 52.780 52.037 0.039 0.000 0.804 51 A CB 0.761 19.832 19.000 0.118 0.000 1.064 51 A HN 0.970 nan 8.150 nan 0.000 0.499 52 E N 1.596 121.566 120.200 -0.384 0.000 2.191 52 E HA 0.544 4.894 4.350 -0.000 0.000 0.278 52 E C -1.775 174.332 176.600 -0.823 0.000 0.972 52 E CA -0.295 55.700 56.400 -0.676 0.000 0.804 52 E CB 0.735 30.127 29.700 -0.512 0.000 1.110 52 E HN 0.614 nan 8.360 nan 0.000 0.394 53 Y N 1.824 121.864 120.300 -0.434 0.000 2.442 53 Y HA 0.318 4.868 4.550 -0.000 0.000 0.344 53 Y C -0.002 175.727 175.900 -0.286 0.000 0.976 53 Y CA -1.013 56.917 58.100 -0.283 0.000 1.040 53 Y CB 1.636 39.986 38.460 -0.182 0.000 1.228 53 Y HN 0.435 nan 8.280 nan 0.000 0.451 54 R N 2.130 122.562 120.500 -0.113 0.000 2.265 54 R HA 0.550 4.890 4.340 -0.000 0.000 0.314 54 R C -1.367 174.895 176.300 -0.064 0.000 1.053 54 R CA -0.457 55.570 56.100 -0.122 0.000 0.931 54 R CB 0.649 30.844 30.300 -0.175 0.000 1.024 54 R HN 0.588 nan 8.270 nan 0.000 0.457 55 V N 7.615 127.504 119.914 -0.042 0.000 2.439 55 V HA 0.022 4.141 4.120 -0.000 0.000 0.271 55 V C 1.277 177.370 176.094 -0.001 0.000 1.040 55 V CA 0.110 62.406 62.300 -0.007 0.000 1.002 55 V CB 1.022 32.848 31.823 0.006 0.000 1.000 55 V HN 0.864 nan 8.190 nan 0.000 0.477 56 L N 3.479 124.712 121.223 0.017 0.000 2.253 56 L HA 0.219 4.559 4.340 -0.000 0.000 0.205 56 L C 0.733 177.642 176.870 0.064 0.000 1.078 56 L CA 0.801 55.667 54.840 0.043 0.000 0.805 56 L CB 0.057 42.166 42.059 0.084 0.000 0.963 56 L HN 0.638 nan 8.230 nan 0.000 0.459 57 Q N -0.912 118.930 119.800 0.070 0.000 2.340 57 Q HA 0.472 4.812 4.340 -0.000 0.000 0.276 57 Q C -1.199 174.879 176.000 0.130 0.000 1.048 57 Q CA -0.224 55.648 55.803 0.115 0.000 0.832 57 Q CB 2.990 31.844 28.738 0.194 0.000 1.373 57 Q HN -0.040 nan 8.270 nan 0.000 0.409 58 S N 0.847 116.617 115.700 0.116 0.000 2.546 58 S HA 0.807 5.277 4.470 -0.000 0.000 0.274 58 S C -1.411 173.242 174.600 0.089 0.000 1.121 58 S CA -0.307 57.951 58.200 0.097 0.000 0.887 58 S CB 1.625 64.854 63.200 0.049 0.000 1.094 58 S HN 0.667 nan 8.310 nan 0.000 0.474 59 S N 2.383 118.128 115.700 0.076 0.000 2.588 59 S HA 0.933 5.403 4.470 -0.000 0.000 0.275 59 S C 0.452 175.032 174.600 -0.035 0.000 1.130 59 S CA -0.053 58.175 58.200 0.047 0.000 0.855 59 S CB 0.699 63.986 63.200 0.144 0.000 1.116 59 S HN 2.292 nan 8.310 nan 0.000 0.472 60 G N 1.157 109.924 108.800 -0.054 0.000 2.697 60 G HA2 0.184 4.144 3.960 -0.000 0.000 0.240 60 G HA3 0.184 4.144 3.960 -0.000 0.000 0.240 60 G C -0.172 174.645 174.900 -0.138 0.000 1.346 60 G CA -0.077 44.959 45.100 -0.108 0.000 0.887 60 G HN 2.353 nan 8.290 nan 0.000 0.569 61 S N -1.668 113.921 115.700 -0.185 0.000 2.579 61 S HA 0.685 5.155 4.470 -0.000 0.000 0.272 61 S C -0.796 173.618 174.600 -0.310 0.000 1.141 61 S CA -0.975 57.095 58.200 -0.215 0.000 0.843 61 S CB 2.042 65.156 63.200 -0.144 0.000 1.122 61 S HN 1.162 nan 8.310 nan 0.000 0.468 62 L N 2.104 123.099 121.223 -0.380 0.000 2.410 62 L HA 0.423 4.763 4.340 -0.000 0.000 0.273 62 L C 1.147 177.849 176.870 -0.279 0.000 1.152 62 L CA 0.349 54.918 54.840 -0.452 0.000 0.855 62 L CB 0.147 41.915 42.059 -0.486 0.000 1.129 62 L HN 0.716 nan 8.230 nan 0.000 0.463 63 K N 1.697 121.899 120.400 -0.330 0.000 2.352 63 K HA 0.313 4.633 4.320 -0.000 0.000 0.194 63 K C 1.195 177.674 176.600 -0.202 0.000 1.038 63 K CA 0.636 56.759 56.287 -0.273 0.000 1.023 63 K CB 0.036 32.265 32.500 -0.450 0.000 0.840 63 K HN 0.836 nan 8.250 nan 0.000 0.519 64 G N 1.124 109.754 108.800 -0.283 0.000 2.132 64 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.228 64 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.228 64 G C -0.075 174.396 174.900 -0.715 0.000 1.000 64 G CA 0.387 45.334 45.100 -0.254 0.000 0.693 64 G HN 0.297 nan 8.290 nan 0.000 0.515 65 F N -2.912 116.488 119.950 -0.915 0.000 2.741 65 F HA 0.832 5.359 4.527 -0.000 0.000 0.313 65 F C 0.697 176.270 175.800 -0.378 0.000 1.153 65 F CA -0.363 57.131 58.000 -0.843 0.000 0.931 65 F CB 0.978 39.789 39.000 -0.314 0.000 1.335 65 F HN 1.616 nan 8.300 nan 0.000 0.460 66 G N 0.301 109.233 108.800 0.219 0.000 2.418 66 G HA2 0.387 4.346 3.960 -0.000 0.000 0.206 66 G HA3 0.387 4.346 3.960 -0.000 0.000 0.206 66 G C -1.330 173.842 174.900 0.453 0.000 1.202 66 G CA 0.036 45.347 45.100 0.352 0.000 1.061 66 G HN 2.170 nan 8.290 nan 0.000 0.563 67 V N -2.533 117.604 119.914 0.372 0.000 3.001 67 V HA 0.928 5.048 4.120 -0.000 0.000 0.314 67 V C -0.031 176.167 176.094 0.173 0.000 1.099 67 V CA -0.759 61.728 62.300 0.312 0.000 0.989 67 V CB 1.778 33.743 31.823 0.237 0.000 1.040 67 V HN 1.541 nan 8.190 nan 0.000 0.434 68 V N 2.884 122.814 119.914 0.026 0.000 2.531 68 V HA 0.602 4.722 4.120 -0.000 0.000 0.301 68 V C -0.307 175.627 176.094 -0.266 0.000 1.034 68 V CA -0.509 61.578 62.300 -0.355 0.000 0.865 68 V CB 1.677 33.130 31.823 -0.616 0.000 0.995 68 V HN 0.824 nan 8.190 nan 0.000 0.424 69 V N 4.918 124.539 119.914 -0.489 0.000 2.459 69 V HA 0.557 4.677 4.120 -0.000 0.000 0.295 69 V C -0.874 174.902 176.094 -0.530 0.000 1.029 69 V CA -0.416 61.651 62.300 -0.389 0.000 0.874 69 V CB 1.558 33.000 31.823 -0.636 0.000 0.985 69 V HN 0.691 nan 8.190 nan 0.000 0.438 70 F N 2.420 122.266 119.950 -0.175 0.000 2.403 70 F HA 0.507 5.034 4.527 -0.000 0.000 0.355 70 F C 0.464 176.114 175.800 -0.251 0.000 1.119 70 F CA -0.623 57.215 58.000 -0.271 0.000 1.007 70 F CB 1.397 40.280 39.000 -0.195 0.000 1.194 70 F HN 0.448 nan 8.300 nan 0.000 0.443 71 E N 3.296 123.393 120.200 -0.172 0.000 2.113 71 E HA 0.298 4.648 4.350 -0.000 0.000 0.273 71 E C -1.455 175.020 176.600 -0.208 0.000 0.924 71 E CA -0.729 55.626 56.400 -0.075 0.000 0.764 71 E CB 1.266 31.009 29.700 0.072 0.000 1.104 71 E HN 0.456 nan 8.360 nan 0.000 0.406 72 Y N 3.523 123.746 120.300 -0.129 0.000 2.335 72 Y HA 0.410 4.960 4.550 -0.000 0.000 0.339 72 Y C 0.446 176.326 175.900 -0.034 0.000 0.987 72 Y CA -0.779 57.266 58.100 -0.091 0.000 1.140 72 Y CB 0.631 38.968 38.460 -0.206 0.000 1.173 72 Y HN 0.406 nan 8.280 nan 0.000 0.486 73 I N -0.004 120.666 120.570 0.166 0.000 3.074 73 I HA 0.764 4.934 4.170 -0.000 0.000 0.310 73 I C -1.247 174.994 176.117 0.207 0.000 1.153 73 I CA -1.272 60.078 61.300 0.083 0.000 0.993 73 I CB 2.811 40.776 38.000 -0.059 0.000 1.237 73 I HN 0.618 nan 8.210 nan 0.000 0.443 74 H N 1.950 121.084 119.070 0.106 0.000 2.690 74 H HA 0.858 5.413 4.556 -0.000 0.000 0.368 74 H C -1.856 173.524 175.328 0.088 0.000 1.150 74 H CA -1.048 55.091 56.048 0.152 0.000 1.174 74 H CB 1.838 31.672 29.762 0.120 0.000 1.684 74 H HN 0.689 nan 8.280 nan 0.000 0.538 75 L N 2.516 123.905 121.223 0.277 0.000 2.401 75 L HA 0.536 4.875 4.340 -0.000 0.000 0.266 75 L C 0.019 177.002 176.870 0.189 0.000 0.991 75 L CA -1.089 53.813 54.840 0.104 0.000 0.818 75 L CB 2.403 44.403 42.059 -0.099 0.000 1.321 75 L HN 0.633 nan 8.230 nan 0.000 0.413 76 R N 0.770 121.342 120.500 0.120 0.000 2.641 76 R HA 0.062 4.402 4.340 -0.000 0.000 0.269 76 R C 0.210 176.573 176.300 0.105 0.000 1.074 76 R CA -0.738 55.432 56.100 0.118 0.000 1.133 76 R CB 0.751 31.103 30.300 0.086 0.000 1.029 76 R HN 0.558 nan 8.270 nan 0.000 0.488 77 D N 2.029 122.494 120.400 0.108 0.000 2.133 77 D HA -0.211 4.428 4.640 -0.000 0.000 0.192 77 D C 1.297 177.633 176.300 0.060 0.000 1.001 77 D CA 1.742 55.800 54.000 0.096 0.000 0.844 77 D CB 0.079 40.934 40.800 0.091 0.000 0.944 77 D HN 0.590 nan 8.370 nan 0.000 0.447 78 E N 0.224 120.456 120.200 0.052 0.000 2.209 78 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 78 E C 1.771 178.389 176.600 0.031 0.000 0.993 78 E CA 0.734 57.156 56.400 0.037 0.000 0.819 78 E CB -0.026 29.696 29.700 0.036 0.000 0.745 78 E HN 0.473 nan 8.360 nan 0.000 0.477 79 E N 0.087 120.307 120.200 0.032 0.000 2.385 79 E HA -0.012 4.338 4.350 -0.000 0.000 0.194 79 E C 1.938 178.553 176.600 0.025 0.000 1.013 79 E CA 0.029 56.445 56.400 0.028 0.000 0.866 79 E CB 0.187 29.891 29.700 0.008 0.000 0.832 79 E HN 0.248 nan 8.360 nan 0.000 0.500 80 I N 1.614 122.186 120.570 0.003 0.000 2.113 80 I HA -0.201 3.969 4.170 -0.000 0.000 0.238 80 I C -0.754 175.350 176.117 -0.022 0.000 1.070 80 I CA 1.233 62.514 61.300 -0.033 0.000 1.332 80 I CB -1.037 36.958 38.000 -0.009 0.000 1.044 80 I HN 0.050 nan 8.210 nan 0.000 0.402 81 P HA -0.178 nan 4.420 nan 0.000 0.215 81 P C 1.852 179.150 177.300 -0.003 0.000 1.153 81 P CA 1.477 64.551 63.100 -0.044 0.000 0.853 81 P CB -0.023 31.654 31.700 -0.039 0.000 0.788 82 I N -1.892 118.690 120.570 0.020 0.000 2.226 82 I HA -0.215 3.954 4.170 -0.000 0.000 0.245 82 I C 2.230 178.371 176.117 0.041 0.000 1.100 82 I CA 1.571 62.887 61.300 0.027 0.000 1.374 82 I CB -1.172 36.850 38.000 0.037 0.000 1.057 82 I HN -0.059 nan 8.210 nan 0.000 0.413 83 F N 1.806 121.723 119.950 -0.055 0.000 2.134 83 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 83 F C 2.358 178.149 175.800 -0.016 0.000 1.097 83 F CA 1.533 59.502 58.000 -0.052 0.000 1.264 83 F CB -0.232 38.683 39.000 -0.141 0.000 1.001 83 F HN -0.104 nan 8.300 nan 0.000 0.479 84 L N -0.227 121.013 121.223 0.028 0.000 2.017 84 L HA -0.168 4.171 4.340 -0.000 0.000 0.208 84 L C 1.517 178.370 176.870 -0.030 0.000 1.073 84 L CA 0.879 55.716 54.840 -0.005 0.000 0.745 84 L CB -0.919 41.162 42.059 0.038 0.000 0.894 84 L HN 0.162 nan 8.230 nan 0.000 0.432 88 Q N 1.379 121.175 119.800 -0.006 0.000 2.084 88 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 88 Q C 1.954 177.827 176.000 -0.212 0.000 0.978 88 Q CA 2.355 58.113 55.803 -0.076 0.000 0.844 88 Q CB -0.359 28.369 28.738 -0.017 0.000 0.898 88 Q HN 0.649 nan 8.270 nan 0.000 0.426 89 R N -0.301 120.096 120.500 -0.172 0.000 2.075 89 R HA 0.034 4.374 4.340 -0.000 0.000 0.232 89 R C 2.649 178.834 176.300 -0.192 0.000 1.126 89 R CA 1.267 57.275 56.100 -0.153 0.000 0.963 89 R CB -0.608 29.643 30.300 -0.083 0.000 0.858 89 R HN 0.514 nan 8.270 nan 0.000 0.435 90 A N 1.298 123.964 122.820 -0.256 0.000 1.972 90 A HA -0.185 4.134 4.320 -0.000 0.000 0.219 90 A C 2.218 179.371 177.584 -0.719 0.000 1.169 90 A CA 1.888 53.764 52.037 -0.268 0.000 0.635 90 A CB -0.535 18.345 19.000 -0.201 0.000 0.810 90 A HN 0.450 nan 8.150 nan 0.000 0.446 91 S N 0.064 115.055 115.700 -1.181 0.000 2.447 91 S HA -0.050 4.420 4.470 -0.000 0.000 0.233 91 S C 1.681 175.710 174.600 -0.950 0.000 1.006 91 S CA 1.203 58.259 58.200 -1.907 0.000 0.957 91 S CB -0.748 61.774 63.200 -1.130 0.000 0.773 91 S HN 0.472 nan 8.310 nan 0.000 0.507 92 L N 0.623 121.475 121.223 -0.618 0.000 2.450 92 L HA -0.027 4.313 4.340 -0.000 0.000 0.224 92 L C 1.841 178.324 176.870 -0.644 0.000 1.149 92 L CA 0.989 55.494 54.840 -0.559 0.000 0.816 92 L CB -0.629 41.079 42.059 -0.585 0.000 0.932 92 L HN 0.501 nan 8.230 nan 0.000 0.449 93 H N -2.386 116.556 119.070 -0.214 0.000 2.672 93 H HA 0.134 4.690 4.556 -0.000 0.000 0.277 93 H C 1.517 176.907 175.328 0.104 0.000 1.074 93 H CA -0.194 55.827 56.048 -0.044 0.000 1.173 93 H CB 0.491 30.245 29.762 -0.012 0.000 1.558 93 H HN 0.188 nan 8.280 nan 0.000 0.539 94 F N 2.249 122.199 119.950 -0.000 0.000 2.216 94 F HA -0.179 4.348 4.527 -0.000 0.000 0.300 94 F C 2.667 178.431 175.800 -0.060 0.000 1.085 94 F CA 1.272 59.242 58.000 -0.050 0.000 1.326 94 F CB -0.736 38.185 39.000 -0.131 0.000 1.027 94 F HN 0.159 nan 8.300 nan 0.000 0.497 95 S N -0.591 115.186 115.700 0.129 0.000 2.515 95 S HA -0.120 4.350 4.470 -0.000 0.000 0.231 95 S C 1.329 175.963 174.600 0.057 0.000 0.987 95 S CA 0.890 59.118 58.200 0.047 0.000 0.936 95 S CB -0.572 62.634 63.200 0.010 0.000 0.766 95 S HN 0.538 nan 8.310 nan 0.000 0.528 96 E N 0.970 121.236 120.200 0.109 0.000 2.474 96 E HA 0.097 4.446 4.350 -0.000 0.000 0.195 96 E C -0.441 176.246 176.600 0.145 0.000 1.039 96 E CA 0.006 56.477 56.400 0.118 0.000 0.881 96 E CB 0.359 30.148 29.700 0.148 0.000 0.970 96 E HN 0.386 nan 8.360 nan 0.000 0.486 97 T N 3.875 118.525 114.554 0.161 0.000 2.723 97 T HA 0.189 4.538 4.350 -0.000 0.000 0.297 97 T C -2.399 172.399 174.700 0.164 0.000 0.925 97 T CA -1.511 60.717 62.100 0.213 0.000 1.030 97 T CB 0.773 69.775 68.868 0.224 0.000 0.905 97 T HN -0.083 nan 8.240 nan 0.000 0.502 98 P HA 0.255 nan 4.420 nan 0.000 0.268 98 P C 1.152 178.483 177.300 0.052 0.000 1.204 98 P CA 0.546 63.735 63.100 0.150 0.000 0.768 98 P CB 0.368 32.258 31.700 0.318 0.000 0.842 99 G N 1.562 110.122 108.800 -0.401 0.000 2.205 99 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.261 99 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.261 99 G C -0.117 174.688 174.900 -0.160 0.000 0.980 99 G CA -0.087 44.626 45.100 -0.644 0.000 0.632 99 G HN 0.595 nan 8.290 nan 0.000 0.533 100 L N 1.378 122.462 121.223 -0.231 0.000 2.315 100 L HA 0.559 4.899 4.340 -0.000 0.000 0.283 100 L C 1.367 177.952 176.870 -0.475 0.000 1.089 100 L CA 0.467 54.905 54.840 -0.669 0.000 0.833 100 L CB 0.816 42.394 42.059 -0.802 0.000 1.170 100 L HN 0.359 nan 8.230 nan 0.000 0.442 101 Q N 2.038 121.546 119.800 -0.486 0.000 2.165 101 Q HA 0.197 4.537 4.340 -0.000 0.000 0.197 101 Q C 0.109 175.907 176.000 -0.337 0.000 0.952 101 Q CA 0.595 56.186 55.803 -0.353 0.000 0.848 101 Q CB 0.445 28.975 28.738 -0.346 0.000 0.931 101 Q HN 0.706 nan 8.270 nan 0.000 0.470 102 S N -0.457 115.017 115.700 -0.376 0.000 2.552 102 S HA 0.386 4.856 4.470 -0.000 0.000 0.272 102 S C -1.424 173.019 174.600 -0.262 0.000 1.150 102 S CA -0.633 57.391 58.200 -0.294 0.000 0.849 102 S CB 1.781 64.760 63.200 -0.368 0.000 1.113 102 S HN 0.241 nan 8.310 nan 0.000 0.458 103 T N 1.038 115.475 114.554 -0.196 0.000 2.909 103 T HA 0.827 5.177 4.350 -0.000 0.000 0.299 103 T C -1.556 173.154 174.700 0.017 0.000 1.073 103 T CA -0.875 61.126 62.100 -0.164 0.000 0.999 103 T CB 1.663 70.349 68.868 -0.304 0.000 1.098 103 T HN 0.449 nan 8.240 nan 0.000 0.477 104 K N 1.385 121.806 120.400 0.036 0.000 2.507 104 K HA 0.629 4.949 4.320 -0.000 0.000 0.252 104 K C -1.475 175.146 176.600 0.036 0.000 0.943 104 K CA -0.665 55.663 56.287 0.069 0.000 0.808 104 K CB 1.844 34.398 32.500 0.089 0.000 1.142 104 K HN 0.605 nan 8.250 nan 0.000 0.426 105 L N 3.244 124.485 121.223 0.031 0.000 2.257 105 L HA 0.598 4.938 4.340 -0.000 0.000 0.290 105 L C -0.547 176.319 176.870 -0.007 0.000 1.044 105 L CA 0.405 55.189 54.840 -0.093 0.000 0.810 105 L CB 0.864 42.661 42.059 -0.437 0.000 1.193 105 L HN 0.802 nan 8.230 nan 0.000 0.425 106 T N 1.911 116.477 114.554 0.020 0.000 2.901 106 T HA 0.568 4.918 4.350 -0.000 0.000 0.293 106 T C -0.799 173.958 174.700 0.094 0.000 1.084 106 T CA -0.937 61.186 62.100 0.039 0.000 1.008 106 T CB 1.658 70.521 68.868 -0.009 0.000 1.170 106 T HN 0.682 nan 8.240 nan 0.000 0.509 107 K N 0.980 121.375 120.400 -0.008 0.000 2.397 107 K HA 0.691 5.011 4.320 -0.000 0.000 0.253 107 K C 0.186 176.685 176.600 -0.168 0.000 0.932 107 K CA -0.861 55.260 56.287 -0.276 0.000 0.795 107 K CB 1.849 34.045 32.500 -0.506 0.000 1.159 107 K HN 0.957 nan 8.250 nan 0.000 0.424 113 K N 0.267 120.546 120.400 -0.202 0.000 2.292 113 K HA 0.573 4.893 4.320 -0.000 0.000 0.257 113 K C -1.023 175.408 176.600 -0.281 0.000 0.940 113 K CA -0.440 55.839 56.287 -0.014 0.000 0.811 113 K CB 1.598 34.142 32.500 0.073 0.000 1.120 113 K HN -0.109 nan 8.250 nan 0.000 0.428 114 F N 1.970 121.978 119.950 0.098 0.000 2.546 114 F HA 0.490 5.017 4.527 -0.000 0.000 0.320 114 F C -0.597 175.193 175.800 -0.016 0.000 1.076 114 F CA -1.192 56.829 58.000 0.035 0.000 0.928 114 F CB 1.401 40.364 39.000 -0.061 0.000 1.189 114 F HN 0.200 nan 8.300 nan 0.000 0.465 115 L N 4.160 125.406 121.223 0.038 0.000 2.404 115 L HA 0.633 4.973 4.340 -0.000 0.000 0.272 115 L C -1.345 175.400 176.870 -0.209 0.000 0.980 115 L CA -0.436 54.234 54.840 -0.283 0.000 0.836 115 L CB 1.032 42.672 42.059 -0.699 0.000 1.238 115 L HN 0.492 nan 8.230 nan 0.000 0.408 116 I N 6.405 126.870 120.570 -0.176 0.000 2.321 116 I HA 0.417 4.587 4.170 -0.000 0.000 0.291 116 I C -0.430 175.544 176.117 -0.239 0.000 0.998 116 I CA -0.257 60.982 61.300 -0.103 0.000 1.227 116 I CB 1.151 39.191 38.000 0.068 0.000 1.368 116 I HN 0.493 nan 8.210 nan 0.000 0.466 117 I N 5.942 126.338 120.570 -0.290 0.000 2.378 117 I HA 0.383 4.553 4.170 -0.000 0.000 0.291 117 I C -0.194 175.629 176.117 -0.490 0.000 0.992 117 I CA -0.290 60.675 61.300 -0.557 0.000 1.154 117 I CB 1.782 39.446 38.000 -0.559 0.000 1.315 117 I HN 0.560 nan 8.210 nan 0.000 0.448 118 S N 5.120 120.421 115.700 -0.664 0.000 2.557 118 S HA 0.693 5.162 4.470 -0.000 0.000 0.291 118 S C -0.986 173.125 174.600 -0.814 0.000 1.116 118 S CA -0.721 57.095 58.200 -0.639 0.000 0.992 118 S CB 1.285 64.161 63.200 -0.540 0.000 1.028 118 S HN 0.300 nan 8.310 nan 0.000 0.484 119 F N 1.726 121.233 119.950 -0.739 0.000 2.411 119 F HA 0.642 5.169 4.527 -0.000 0.000 0.352 119 F C -0.579 174.836 175.800 -0.640 0.000 1.123 119 F CA -0.573 57.118 58.000 -0.513 0.000 1.044 119 F CB 1.025 39.772 39.000 -0.422 0.000 1.135 119 F HN 0.624 nan 8.300 nan 0.000 0.461 120 W N 2.540 123.795 121.300 -0.075 0.000 2.761 120 W HA 0.378 5.038 4.660 -0.000 0.000 0.340 120 W C 0.777 177.286 176.519 -0.016 0.000 1.072 120 W CA -0.652 56.665 57.345 -0.048 0.000 1.215 120 W CB 1.016 30.502 29.460 0.043 0.000 1.420 120 W HN 0.361 nan 8.180 nan 0.000 0.519 121 D N 0.542 121.073 120.400 0.219 0.000 2.182 121 D HA -0.095 4.545 4.640 -0.000 0.000 0.201 121 D C 0.819 177.411 176.300 0.487 0.000 0.986 121 D CA 1.805 55.977 54.000 0.287 0.000 0.847 121 D CB 0.194 41.087 40.800 0.156 0.000 0.942 121 D HN 0.239 nan 8.370 nan 0.000 0.467 122 S N -2.116 113.934 115.700 0.584 0.000 2.615 122 S HA 0.189 4.659 4.470 -0.000 0.000 0.268 122 S C 0.392 175.215 174.600 0.372 0.000 1.146 122 S CA -0.794 57.676 58.200 0.450 0.000 0.818 122 S CB 1.602 65.038 63.200 0.392 0.000 1.111 122 S HN -0.090 nan 8.310 nan 0.000 0.465 123 E N 0.140 120.470 120.200 0.217 0.000 2.204 123 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 123 E C 1.580 178.241 176.600 0.101 0.000 0.989 123 E CA 1.369 57.860 56.400 0.152 0.000 0.824 123 E CB -0.250 29.528 29.700 0.129 0.000 0.756 123 E HN 0.509 nan 8.360 nan 0.000 0.477 124 V N 0.504 120.428 119.914 0.016 0.000 2.332 124 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 124 V C 1.878 177.890 176.094 -0.136 0.000 1.055 124 V CA 1.826 64.050 62.300 -0.127 0.000 1.038 124 V CB -0.634 30.998 31.823 -0.320 0.000 0.651 124 V HN 0.313 nan 8.190 nan 0.000 0.450 125 F N -0.789 119.203 119.950 0.071 0.000 2.186 125 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 125 F C 2.123 177.766 175.800 -0.261 0.000 1.090 125 F CA 1.686 59.729 58.000 0.071 0.000 1.307 125 F CB -0.766 38.411 39.000 0.296 0.000 1.019 125 F HN 0.178 nan 8.300 nan 0.000 0.489 126 F N 0.427 119.996 119.950 -0.634 0.000 2.113 126 F HA -0.175 4.352 4.527 -0.000 0.000 0.297 126 F C 2.717 178.314 175.800 -0.338 0.000 1.103 126 F CA 1.953 59.244 58.000 -1.183 0.000 1.248 126 F CB -1.016 37.253 39.000 -1.219 0.000 0.999 126 F HN 0.051 nan 8.300 nan 0.000 0.475 127 H N 0.224 119.036 119.070 -0.429 0.000 2.319 127 H HA -0.170 4.386 4.556 -0.000 0.000 0.297 127 H C 1.888 177.037 175.328 -0.297 0.000 1.097 127 H CA 2.480 58.294 56.048 -0.391 0.000 1.285 127 H CB -0.611 29.039 29.762 -0.187 0.000 1.368 127 H HN 0.243 nan 8.280 nan 0.000 0.495 128 D N -0.575 119.710 120.400 -0.192 0.000 2.117 128 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 128 D C 1.838 178.065 176.300 -0.122 0.000 0.987 128 D CA 1.125 55.037 54.000 -0.147 0.000 0.829 128 D CB -0.828 39.982 40.800 0.017 0.000 0.961 128 D HN 0.582 nan 8.370 nan 0.000 0.460 129 W N 2.275 123.415 121.300 -0.266 0.000 2.421 129 W HA -0.082 4.578 4.660 -0.000 0.000 0.270 129 W C 1.693 178.069 176.519 -0.238 0.000 1.233 129 W CA 0.854 58.107 57.345 -0.153 0.000 1.226 129 W CB 0.017 29.458 29.460 -0.031 0.000 1.121 129 W HN -0.130 nan 8.180 nan 0.000 0.579 130 K N 0.225 120.320 120.400 -0.507 0.000 2.442 130 K HA -0.147 4.173 4.320 -0.000 0.000 0.198 130 K C 1.501 177.796 176.600 -0.507 0.000 1.044 130 K CA 1.107 57.026 56.287 -0.613 0.000 0.948 130 K CB -0.143 32.015 32.500 -0.570 0.000 0.762 130 K HN 0.202 nan 8.250 nan 0.000 0.472 131 K N 0.671 120.819 120.400 -0.420 0.000 2.459 131 K HA -0.029 4.290 4.320 -0.000 0.000 0.193 131 K C 0.769 177.190 176.600 -0.297 0.000 1.030 131 K CA 0.517 56.622 56.287 -0.304 0.000 1.026 131 K CB 0.180 32.549 32.500 -0.218 0.000 0.809 131 K HN 0.202 nan 8.250 nan 0.000 0.504 132 T N -1.440 112.855 114.554 -0.433 0.000 2.904 132 T HA 0.155 4.505 4.350 -0.000 0.000 0.290 132 T C -2.039 172.466 174.700 -0.325 0.000 1.018 132 T CA -1.942 59.940 62.100 -0.363 0.000 1.075 132 T CB 1.344 69.941 68.868 -0.453 0.000 0.986 132 T HN -0.249 nan 8.240 nan 0.000 0.523 133 P HA -0.098 nan 4.420 nan 0.000 0.216 133 P C 1.685 178.908 177.300 -0.128 0.000 1.153 133 P CA 0.385 63.403 63.100 -0.138 0.000 0.858 133 P CB -0.058 31.589 31.700 -0.089 0.000 0.789 134 L N -0.524 120.636 121.223 -0.105 0.000 2.046 134 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 134 L C 2.468 179.286 176.870 -0.086 0.000 1.077 134 L CA 2.112 56.954 54.840 0.005 0.000 0.747 134 L CB -1.639 40.546 42.059 0.212 0.000 0.896 134 L HN -0.076 nan 8.230 nan 0.000 0.432 135 S N -1.067 114.317 115.700 -0.527 0.000 2.368 135 S HA -0.219 4.250 4.470 -0.000 0.000 0.225 135 S C 2.074 176.509 174.600 -0.276 0.000 1.030 135 S CA 1.537 59.326 58.200 -0.685 0.000 0.999 135 S CB -0.189 62.204 63.200 -1.346 0.000 0.844 135 S HN 0.444 nan 8.310 nan 0.000 0.459 136 K N 1.257 121.507 120.400 -0.251 0.000 2.097 136 K HA 0.055 4.375 4.320 -0.000 0.000 0.206 136 K C 2.559 179.127 176.600 -0.054 0.000 1.049 136 K CA 1.646 57.848 56.287 -0.142 0.000 0.933 136 K CB -0.802 31.616 32.500 -0.137 0.000 0.717 136 K HN 0.580 nan 8.250 nan 0.000 0.442 137 E N 0.963 121.153 120.200 -0.017 0.000 2.047 137 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 137 E C 1.944 178.607 176.600 0.104 0.000 0.987 137 E CA 1.592 58.026 56.400 0.056 0.000 0.799 137 E CB -0.823 28.937 29.700 0.100 0.000 0.752 137 E HN 0.344 nan 8.360 nan 0.000 0.449 138 I N 1.020 121.678 120.570 0.148 0.000 2.179 138 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 138 I C 2.837 179.007 176.117 0.088 0.000 1.088 138 I CA 1.903 63.311 61.300 0.180 0.000 1.357 138 I CB -0.447 37.727 38.000 0.289 0.000 1.051 138 I HN 0.262 nan 8.210 nan 0.000 0.409 139 T N 0.321 114.907 114.554 0.054 0.000 2.684 139 T HA -0.240 4.110 4.350 -0.000 0.000 0.267 139 T C 1.695 176.398 174.700 0.006 0.000 1.036 139 T CA 2.093 64.208 62.100 0.024 0.000 1.148 139 T CB -0.514 68.347 68.868 -0.011 0.000 0.863 139 T HN 0.343 nan 8.240 nan 0.000 0.436 140 N N 0.351 119.052 118.700 0.002 0.000 2.084 140 N HA -0.018 4.722 4.740 -0.000 0.000 0.190 140 N C 0.689 176.189 175.510 -0.016 0.000 1.030 140 N CA 0.679 53.726 53.050 -0.005 0.000 0.849 140 N CB -0.439 38.047 38.487 -0.001 0.000 1.012 140 N HN 0.388 nan 8.380 nan 0.000 0.423 144 K N 1.240 121.622 120.400 -0.030 0.000 2.026 144 K HA 0.013 4.333 4.320 -0.000 0.000 0.208 144 K C 1.923 178.505 176.600 -0.030 0.000 1.048 144 K CA 2.128 58.401 56.287 -0.024 0.000 0.929 144 K CB -0.499 31.980 32.500 -0.034 0.000 0.713 144 K HN 0.557 nan 8.250 nan 0.000 0.439 145 N N 0.466 119.099 118.700 -0.111 0.000 2.060 145 N HA -0.181 4.559 4.740 -0.000 0.000 0.195 145 N C 1.328 176.889 175.510 0.084 0.000 1.028 145 N CA 1.520 54.477 53.050 -0.155 0.000 0.861 145 N CB -0.164 38.100 38.487 -0.371 0.000 1.029 145 N HN 0.238 nan 8.380 nan 0.000 0.428 146 N N -0.114 118.613 118.700 0.045 0.000 2.459 146 N HA -0.070 4.670 4.740 -0.000 0.000 0.181 146 N C 1.705 177.281 175.510 0.111 0.000 1.046 146 N CA 1.047 54.160 53.050 0.104 0.000 0.904 146 N CB -0.413 38.114 38.487 0.068 0.000 0.964 146 N HN 0.439 nan 8.380 nan 0.000 0.444 147 T N -3.164 111.436 114.554 0.077 0.000 2.951 147 T HA 0.020 4.370 4.350 -0.000 0.000 0.268 147 T C 1.532 176.281 174.700 0.082 0.000 1.073 147 T CA 1.393 63.535 62.100 0.070 0.000 1.134 147 T CB -0.229 68.668 68.868 0.049 0.000 0.884 147 T HN 0.294 nan 8.240 nan 0.000 0.479 148 Q N 1.533 121.395 119.800 0.105 0.000 3.052 148 Q HA 0.807 5.147 4.340 -0.000 0.000 0.218 148 Q C 1.247 177.329 176.000 0.136 0.000 1.162 148 Q CA 0.150 56.024 55.803 0.119 0.000 0.379 148 Q CB -0.842 27.986 28.738 0.150 0.000 5.651 148 Q HN 0.835 nan 8.270 nan 0.000 0.323 149 S N -2.090 113.696 115.700 0.144 0.000 2.738 149 S HA 0.733 5.203 4.470 -0.000 0.000 0.284 149 S C 1.128 175.807 174.600 0.131 0.000 1.146 149 S CA 0.278 58.535 58.200 0.096 0.000 0.997 149 S CB 0.239 nan 63.200 nan 0.000 1.081 149 S HN 2.367 nan 8.310 nan 0.000 0.553 150 G N -0.779 108.073 108.800 0.087 0.000 2.697 150 G HA2 0.087 4.047 3.960 -0.000 0.000 0.240 150 G HA3 0.087 4.047 3.960 -0.000 0.000 0.240 150 G C -0.497 174.589 174.900 0.310 0.000 1.346 150 G CA 0.333 45.510 45.100 0.128 0.000 0.887 150 G HN 1.741 nan 8.290 nan 0.000 0.569 151 F N 1.018 121.050 119.950 0.136 0.000 2.831 151 F HA 0.617 5.144 4.527 -0.000 0.000 0.346 151 F C 0.149 176.118 175.800 0.282 0.000 1.224 151 F CA -0.401 57.692 58.000 0.155 0.000 1.048 151 F CB 1.678 40.704 39.000 0.044 0.000 1.339 151 F HN 0.587 nan 8.300 nan 0.000 0.514 152 S N 4.771 120.356 115.700 -0.192 0.000 2.554 152 S HA 0.700 5.170 4.470 -0.000 0.000 0.278 152 S C -1.002 173.384 174.600 -0.356 0.000 1.242 152 S CA -0.358 57.781 58.200 -0.102 0.000 1.051 152 S CB 0.898 64.059 63.200 -0.065 0.000 0.986 152 S HN 0.847 nan 8.310 nan 0.000 0.502 153 H N -0.786 118.169 119.070 -0.192 0.000 2.950 153 H HA 0.619 5.175 4.556 -0.000 0.000 0.307 153 H C -1.380 174.055 175.328 0.180 0.000 1.403 153 H CA -1.067 54.911 56.048 -0.117 0.000 1.145 153 H CB 0.971 30.662 29.762 -0.119 0.000 1.844 153 H HN 0.506 nan 8.280 nan 0.000 0.515 154 E N 1.061 121.378 120.200 0.195 0.000 2.199 154 E HA 0.274 4.624 4.350 -0.000 0.000 0.265 154 E C -1.387 175.379 176.600 0.275 0.000 0.882 154 E CA -0.969 55.553 56.400 0.203 0.000 0.759 154 E CB 1.169 30.995 29.700 0.210 0.000 1.148 154 E HN 0.535 nan 8.360 nan 0.000 0.412 155 D N 4.493 125.081 120.400 0.314 0.000 2.362 155 D HA 0.419 5.059 4.640 -0.000 0.000 0.247 155 D C -0.334 176.118 176.300 0.255 0.000 1.050 155 D CA -0.301 53.872 54.000 0.288 0.000 0.839 155 D CB 1.620 42.676 40.800 0.428 0.000 1.283 155 D HN 0.408 nan 8.370 nan 0.000 0.477 156 I N 2.030 122.629 120.570 0.049 0.000 2.433 156 I HA 0.345 4.514 4.170 -0.000 0.000 0.292 156 I C -0.849 175.218 176.117 -0.084 0.000 1.001 156 I CA -0.757 60.568 61.300 0.041 0.000 1.119 156 I CB 0.977 38.979 38.000 0.002 0.000 1.289 156 I HN 0.190 nan 8.210 nan 0.000 0.438 157 Y N 3.545 123.899 120.300 0.090 0.000 2.602 157 Y HA 0.540 5.090 4.550 -0.000 0.000 0.342 157 Y C -0.066 175.876 175.900 0.070 0.000 1.029 157 Y CA -0.726 57.385 58.100 0.018 0.000 1.080 157 Y CB 1.777 40.242 38.460 0.009 0.000 1.284 157 Y HN 0.617 nan 8.280 nan 0.000 0.485 158 H N -2.736 116.493 119.070 0.265 0.000 2.907 158 H HA 0.560 5.116 4.556 -0.000 0.000 0.361 158 H C -1.938 173.529 175.328 0.232 0.000 1.194 158 H CA -1.478 54.728 56.048 0.264 0.000 1.152 158 H CB 0.592 30.499 29.762 0.240 0.000 1.867 158 H HN 0.447 nan 8.280 nan 0.000 0.561 159 Y N 1.340 121.874 120.300 0.390 0.000 2.346 159 Y HA 0.238 4.788 4.550 -0.000 0.000 0.330 159 Y C -1.803 174.325 175.900 0.381 0.000 1.178 159 Y CA -1.889 56.395 58.100 0.307 0.000 1.331 159 Y CB 0.311 38.934 38.460 0.272 0.000 1.253 159 Y HN 0.585 nan 8.280 nan 0.000 0.529 160 P HA 0.140 nan 4.420 nan 0.000 0.273 160 P C -0.566 176.909 177.300 0.291 0.000 1.250 160 P CA -0.340 62.944 63.100 0.306 0.000 0.793 160 P CB 0.331 32.141 31.700 0.183 0.000 1.011 161 E N 1.292 121.629 120.200 0.227 0.000 2.415 161 E HA 0.061 4.411 4.350 -0.000 0.000 0.263 161 E C -0.137 176.578 176.600 0.192 0.000 0.995 161 E CA -0.384 56.133 56.400 0.195 0.000 0.915 161 E CB -0.402 29.382 29.700 0.141 0.000 0.951 161 E HN 0.467 nan 8.360 nan 0.000 0.449 162 F N 0.000 120.006 119.950 0.094 0.000 2.286 162 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 162 F CA 0.000 58.047 58.000 0.078 0.000 1.383 162 F CB 0.000 39.035 39.000 0.058 0.000 1.145 162 F HN 0.000 nan 8.300 nan 0.000 0.574