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 3fqc_1_A DATA FIRST_RESID 1 DATA SEQUENCE TLSILVAHDL QRVIGFENQL PWHLPNDLKH VKKLSTGHTL VMGRKTFESI DATA SEQUENCE GKPLPNRRNV VLTSDTSFNV EGVDVIHSIE DIYQLPGHVF IFGGQTLFEE DATA SEQUENCE MIDKVDDMYI TVIEGKFRGD TFFPPYTFED WEVASSVEGK LDEKNTIPHT DATA SEQUENCE FLHLIRK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.675 174.700 -0.042 0.000 1.109 1 T CA 0.000 62.005 62.100 -0.158 0.000 1.349 1 T CB 0.000 68.558 68.868 -0.517 0.000 0.612 2 L N 3.028 124.261 121.223 0.017 0.000 2.294 2 L HA 0.780 5.122 4.340 0.004 0.000 0.283 2 L C -0.523 176.416 176.870 0.114 0.000 1.015 2 L CA 0.062 54.933 54.840 0.050 0.000 0.831 2 L CB 0.972 43.071 42.059 0.066 0.000 1.217 2 L HN 0.754 nan 8.230 nan 0.000 0.420 3 S N 4.935 120.699 115.700 0.108 0.000 2.536 3 S HA 0.633 5.106 4.470 0.004 0.000 0.298 3 S C -0.178 174.622 174.600 0.333 0.000 1.083 3 S CA -0.557 57.791 58.200 0.247 0.000 0.995 3 S CB 1.702 65.104 63.200 0.337 0.000 1.058 3 S HN 0.472 nan 8.310 nan 0.000 0.488 4 I N 2.469 123.252 120.570 0.355 0.000 2.472 4 I HA 0.319 4.492 4.170 0.004 0.000 0.290 4 I C -0.920 175.453 176.117 0.428 0.000 1.016 4 I CA -0.504 61.026 61.300 0.383 0.000 1.348 4 I CB 1.108 39.255 38.000 0.246 0.000 1.417 4 I HN 0.329 nan 8.210 nan 0.000 0.521 5 L N 8.587 130.085 121.223 0.459 0.000 2.406 5 L HA 0.664 5.007 4.340 0.004 0.000 0.270 5 L C -1.246 175.756 176.870 0.220 0.000 0.982 5 L CA -0.373 54.675 54.840 0.347 0.000 0.843 5 L CB 1.436 43.699 42.059 0.340 0.000 1.225 5 L HN 0.359 nan 8.230 nan 0.000 0.412 6 V N 4.212 124.121 119.914 -0.008 0.000 3.012 6 V HA 0.921 5.043 4.120 0.004 0.000 0.307 6 V C -1.116 174.893 176.094 -0.142 0.000 1.166 6 V CA 0.028 62.224 62.300 -0.173 0.000 0.974 6 V CB 2.265 33.607 31.823 -0.802 0.000 1.040 6 V HN 1.023 nan 8.190 nan 0.000 0.428 7 A N 4.381 127.185 122.820 -0.027 0.000 2.273 7 A HA 0.889 5.212 4.320 0.004 0.000 0.315 7 A C -0.851 176.838 177.584 0.176 0.000 1.256 7 A CA -0.194 51.862 52.037 0.033 0.000 0.851 7 A CB 0.315 19.445 19.000 0.215 0.000 1.172 7 A HN 1.648 nan 8.150 nan 0.000 0.508 8 H N 0.466 119.530 119.070 -0.011 0.000 2.821 8 H HA 0.742 5.300 4.556 0.004 0.000 0.373 8 H C -0.563 174.713 175.328 -0.086 0.000 1.165 8 H CA -0.780 55.304 56.048 0.060 0.000 1.154 8 H CB 1.110 30.884 29.762 0.020 0.000 1.765 8 H HN 0.494 nan 8.280 nan 0.000 0.549 9 D N 1.506 122.047 120.400 0.234 0.000 2.478 9 D HA 0.026 4.668 4.640 0.004 0.000 0.274 9 D C 1.126 177.568 176.300 0.237 0.000 1.234 9 D CA -0.749 53.290 54.000 0.065 0.000 1.069 9 D CB 0.535 41.381 40.800 0.077 0.000 1.113 9 D HN 0.603 nan 8.370 nan 0.000 0.571 10 L N -1.303 120.004 121.223 0.141 0.000 2.265 10 L HA -0.131 4.212 4.340 0.004 0.000 0.215 10 L C 1.891 178.838 176.870 0.128 0.000 1.117 10 L CA 1.202 56.117 54.840 0.125 0.000 0.782 10 L CB -0.434 41.667 42.059 0.071 0.000 0.914 10 L HN 0.372 nan 8.230 nan 0.000 0.441 11 Q N -0.678 119.222 119.800 0.167 0.000 2.179 11 Q HA 0.191 4.534 4.340 0.004 0.000 0.213 11 Q C 0.075 176.235 176.000 0.266 0.000 0.833 11 Q CA -0.223 55.698 55.803 0.197 0.000 0.990 11 Q CB 0.726 29.614 28.738 0.250 0.000 1.132 11 Q HN 0.206 nan 8.270 nan 0.000 0.493 12 R N -0.889 119.701 120.500 0.150 0.000 3.878 12 R HA -0.136 4.207 4.340 0.004 0.000 0.330 12 R C -0.559 175.831 176.300 0.150 0.000 1.186 12 R CA 0.200 56.319 56.100 0.031 0.000 0.885 12 R CB -2.273 28.020 30.300 -0.012 0.000 1.377 12 R HN 0.041 nan 8.270 nan 0.000 0.523 13 V N 2.176 122.102 119.914 0.021 0.000 2.599 13 V HA -0.039 4.083 4.120 0.004 0.000 0.300 13 V C 1.835 177.978 176.094 0.081 0.000 1.034 13 V CA 1.386 63.507 62.300 -0.298 0.000 1.115 13 V CB 0.748 32.498 31.823 -0.120 0.000 0.934 13 V HN 0.370 nan 8.190 nan 0.000 0.485 14 I N 2.069 122.617 120.570 -0.037 0.000 4.323 14 I HA 0.654 4.827 4.170 0.004 0.000 0.328 14 I C 0.731 176.740 176.117 -0.180 0.000 1.310 14 I CA 0.319 61.648 61.300 0.048 0.000 1.186 14 I CB 0.792 38.912 38.000 0.200 0.000 1.130 14 I HN 0.615 nan 8.210 nan 0.000 0.411 15 G N 0.887 109.581 108.800 -0.177 0.000 2.677 15 G HA2 0.550 4.513 3.960 0.004 0.000 0.291 15 G HA3 0.550 4.513 3.960 0.004 0.000 0.291 15 G C -2.215 172.683 174.900 -0.003 0.000 1.435 15 G CA -0.482 44.520 45.100 -0.163 0.000 0.826 15 G HN 0.094 nan 8.290 nan 0.000 0.491 16 F N 0.493 120.340 119.950 -0.172 0.000 2.585 16 F HA 0.502 5.032 4.527 0.005 0.000 0.319 16 F C 0.437 176.192 175.800 -0.076 0.000 1.165 16 F CA -0.425 57.520 58.000 -0.092 0.000 0.949 16 F CB 1.751 40.715 39.000 -0.060 0.000 1.218 16 F HN 0.750 nan 8.300 nan 0.000 0.453 17 E N 5.090 124.916 120.200 -0.624 0.000 2.252 17 E HA -0.350 4.003 4.350 0.004 0.000 0.218 17 E C -0.058 176.389 176.600 -0.254 0.000 1.253 17 E CA 0.813 56.900 56.400 -0.522 0.000 0.705 17 E CB -1.031 28.242 29.700 -0.712 0.000 1.172 17 E HN 0.817 nan 8.360 nan 0.000 0.369 18 N N -0.632 117.962 118.700 -0.177 0.000 2.753 18 N HA -0.216 4.526 4.740 0.004 0.000 0.251 18 N C -0.349 175.086 175.510 -0.125 0.000 1.097 18 N CA 1.724 54.699 53.050 -0.125 0.000 0.786 18 N CB -0.465 37.961 38.487 -0.103 0.000 1.137 18 N HN 0.552 nan 8.380 nan 0.000 0.566 19 Q N -0.199 119.520 119.800 -0.136 0.000 2.433 19 Q HA 0.494 4.837 4.340 0.004 0.000 0.279 19 Q C 0.039 175.910 176.000 -0.214 0.000 1.105 19 Q CA -0.820 54.895 55.803 -0.147 0.000 0.815 19 Q CB 2.107 30.777 28.738 -0.113 0.000 1.403 19 Q HN 0.135 nan 8.270 nan 0.000 0.435 20 L N 2.714 123.755 121.223 -0.303 0.000 2.455 20 L HA 0.055 4.398 4.340 0.004 0.000 0.272 20 L C -1.575 174.953 176.870 -0.570 0.000 1.174 20 L CA -1.039 53.457 54.840 -0.574 0.000 0.869 20 L CB 0.579 42.275 42.059 -0.605 0.000 1.130 20 L HN 0.465 nan 8.230 nan 0.000 0.474 21 P HA 0.017 nan 4.420 nan 0.000 0.245 21 P C -1.209 175.955 177.300 -0.226 0.000 1.212 21 P CA 0.341 63.213 63.100 -0.380 0.000 0.774 21 P CB 0.073 31.633 31.700 -0.233 0.000 0.999 22 W N -2.205 118.958 121.300 -0.229 0.000 2.988 22 W HA 0.538 5.201 4.660 0.005 0.000 0.355 22 W C -1.427 175.066 176.519 -0.042 0.000 1.233 22 W CA -0.980 56.239 57.345 -0.210 0.000 1.176 22 W CB 0.481 29.605 29.460 -0.559 0.000 1.477 22 W HN -0.243 nan 8.180 nan 0.000 0.582 23 H N 1.789 120.973 119.070 0.190 0.000 2.823 23 H HA 0.590 5.149 4.556 0.004 0.000 0.332 23 H C -2.050 173.350 175.328 0.120 0.000 0.980 23 H CA -0.830 55.283 56.048 0.107 0.000 1.286 23 H CB 1.858 31.649 29.762 0.047 0.000 1.541 23 H HN 0.573 nan 8.280 nan 0.000 0.521 24 L N 8.967 130.045 121.223 -0.242 0.000 2.485 24 L HA 0.340 4.682 4.340 0.004 0.000 0.260 24 L C -2.185 174.490 176.870 -0.326 0.000 0.998 24 L CA -1.939 52.720 54.840 -0.302 0.000 0.883 24 L CB 1.667 43.574 42.059 -0.253 0.000 1.196 24 L HN 0.496 nan 8.230 nan 0.000 0.443 25 P HA -0.125 nan 4.420 nan 0.000 0.216 25 P C 0.840 178.105 177.300 -0.057 0.000 1.154 25 P CA 1.298 64.281 63.100 -0.194 0.000 0.865 25 P CB 0.289 31.909 31.700 -0.135 0.000 0.789 26 N N -0.767 117.914 118.700 -0.033 0.000 2.289 26 N HA -0.166 4.577 4.740 0.004 0.000 0.184 26 N C 1.468 177.077 175.510 0.164 0.000 1.016 26 N CA 1.372 54.475 53.050 0.088 0.000 0.872 26 N CB -0.906 37.709 38.487 0.212 0.000 0.973 26 N HN 0.266 nan 8.380 nan 0.000 0.433 27 D N 0.069 120.527 120.400 0.097 0.000 2.194 27 D HA 0.050 4.693 4.640 0.004 0.000 0.204 27 D C 1.964 178.368 176.300 0.174 0.000 0.964 27 D CA 0.327 54.456 54.000 0.216 0.000 0.846 27 D CB 0.099 40.950 40.800 0.085 0.000 0.962 27 D HN 0.113 nan 8.370 nan 0.000 0.490 28 L N 0.246 121.520 121.223 0.085 0.000 2.083 28 L HA -0.134 4.209 4.340 0.004 0.000 0.209 28 L C 2.521 179.417 176.870 0.044 0.000 1.083 28 L CA 1.213 56.096 54.840 0.071 0.000 0.752 28 L CB -0.482 41.612 42.059 0.058 0.000 0.899 28 L HN 0.083 nan 8.230 nan 0.000 0.433 29 K N -0.329 120.093 120.400 0.038 0.000 2.097 29 K HA -0.264 4.058 4.320 0.004 0.000 0.205 29 K C 2.198 178.781 176.600 -0.028 0.000 1.050 29 K CA 1.505 57.793 56.287 0.001 0.000 0.938 29 K CB -0.165 32.337 32.500 0.004 0.000 0.718 29 K HN 0.251 nan 8.250 nan 0.000 0.442 30 H N 0.195 119.194 119.070 -0.118 0.000 2.352 30 H HA -0.105 4.454 4.556 0.005 0.000 0.299 30 H C 1.669 176.889 175.328 -0.180 0.000 1.097 30 H CA 2.158 58.081 56.048 -0.207 0.000 1.311 30 H CB -0.165 29.455 29.762 -0.236 0.000 1.377 30 H HN 0.043 nan 8.280 nan 0.000 0.504 31 V N 0.605 120.440 119.914 -0.131 0.000 2.295 31 V HA -0.235 3.887 4.120 0.004 0.000 0.246 31 V C 2.539 178.477 176.094 -0.260 0.000 1.049 31 V CA 2.190 64.372 62.300 -0.197 0.000 1.024 31 V CB -0.586 31.257 31.823 0.034 0.000 0.648 31 V HN 0.407 nan 8.190 nan 0.000 0.447 32 K N 0.422 120.727 120.400 -0.159 0.000 2.001 32 K HA -0.267 4.055 4.320 0.004 0.000 0.214 32 K C 2.403 178.891 176.600 -0.186 0.000 1.050 32 K CA 1.936 58.134 56.287 -0.148 0.000 0.934 32 K CB -0.302 32.147 32.500 -0.085 0.000 0.718 32 K HN 0.240 nan 8.250 nan 0.000 0.443 33 K N 0.608 120.891 120.400 -0.195 0.000 2.113 33 K HA -0.189 4.133 4.320 0.004 0.000 0.208 33 K C 1.999 178.451 176.600 -0.246 0.000 1.047 33 K CA 1.355 57.527 56.287 -0.191 0.000 0.928 33 K CB -0.127 32.264 32.500 -0.182 0.000 0.716 33 K HN 0.176 nan 8.250 nan 0.000 0.446 34 L N 0.609 121.575 121.223 -0.429 0.000 2.202 34 L HA -0.007 4.336 4.340 0.004 0.000 0.205 34 L C 2.221 178.730 176.870 -0.602 0.000 1.083 34 L CA 1.708 56.192 54.840 -0.593 0.000 0.790 34 L CB -0.155 41.314 42.059 -0.983 0.000 0.942 34 L HN 0.297 nan 8.230 nan 0.000 0.452 35 S N -3.747 111.601 115.700 -0.587 0.000 2.497 35 S HA 0.101 4.574 4.470 0.004 0.000 0.218 35 S C 0.940 175.501 174.600 -0.065 0.000 1.023 35 S CA -0.157 57.755 58.200 -0.482 0.000 0.913 35 S CB -0.647 62.139 63.200 -0.691 0.000 0.800 35 S HN 0.260 nan 8.310 nan 0.000 0.505 36 T N 2.945 117.435 114.554 -0.106 0.000 2.822 36 T HA 0.413 4.766 4.350 0.004 0.000 0.288 36 T C 1.266 175.899 174.700 -0.112 0.000 0.991 36 T CA 1.257 63.303 62.100 -0.088 0.000 1.176 36 T CB -0.030 68.781 68.868 -0.094 0.000 0.951 36 T HN 1.078 nan 8.240 nan 0.000 0.526 37 G N 2.638 111.338 108.800 -0.167 0.000 2.157 37 G HA2 -0.193 3.769 3.960 0.004 0.000 0.239 37 G HA3 -0.193 3.769 3.960 0.004 0.000 0.239 37 G C -0.017 174.598 174.900 -0.476 0.000 0.982 37 G CA 0.397 45.312 45.100 -0.308 0.000 0.650 37 G HN 0.846 nan 8.290 nan 0.000 0.527 38 H N -0.908 118.171 119.070 0.016 0.000 3.889 38 H HA 0.779 5.338 4.556 0.005 0.000 0.351 38 H C -0.176 175.174 175.328 0.036 0.000 1.657 38 H CA 0.009 56.093 56.048 0.060 0.000 1.319 38 H CB 0.870 30.725 29.762 0.154 0.000 1.314 38 H HN 0.134 nan 8.280 nan 0.000 0.771 39 T N 1.759 116.452 114.554 0.231 0.000 2.824 39 T HA 0.450 4.803 4.350 0.004 0.000 0.282 39 T C -0.757 174.012 174.700 0.115 0.000 0.993 39 T CA -0.724 61.439 62.100 0.106 0.000 0.967 39 T CB 0.649 69.558 68.868 0.067 0.000 0.960 39 T HN 0.178 nan 8.240 nan 0.000 0.441 40 L N 3.159 124.382 121.223 -0.001 0.000 2.282 40 L HA 0.619 4.962 4.340 0.004 0.000 0.288 40 L C -0.451 176.421 176.870 0.004 0.000 1.033 40 L CA -1.047 53.758 54.840 -0.058 0.000 0.807 40 L CB 1.427 43.267 42.059 -0.365 0.000 1.209 40 L HN 0.333 nan 8.230 nan 0.000 0.423 41 V N 5.180 125.138 119.914 0.074 0.000 2.435 41 V HA 0.555 4.678 4.120 0.004 0.000 0.290 41 V C 0.154 176.306 176.094 0.097 0.000 1.030 41 V CA -0.443 61.885 62.300 0.046 0.000 0.881 41 V CB 1.559 33.387 31.823 0.009 0.000 0.983 41 V HN 0.830 nan 8.190 nan 0.000 0.445 42 M N 3.374 123.004 119.600 0.050 0.000 2.575 42 M HA 0.859 5.341 4.480 0.004 0.000 0.284 42 M C -0.052 176.227 176.300 -0.036 0.000 1.253 42 M CA -0.577 54.757 55.300 0.056 0.000 0.861 42 M CB 2.165 34.889 32.600 0.207 0.000 1.733 42 M HN 0.586 nan 8.290 nan 0.000 0.462 43 G N 0.736 109.498 108.800 -0.063 0.000 2.537 43 G HA2 0.278 4.241 3.960 0.004 0.000 0.273 43 G HA3 0.278 4.241 3.960 0.004 0.000 0.273 43 G C 0.375 175.250 174.900 -0.042 0.000 1.189 43 G CA -0.575 44.476 45.100 -0.082 0.000 0.881 43 G HN 0.916 nan 8.290 nan 0.000 0.535 44 R N 0.460 120.912 120.500 -0.079 0.000 2.096 44 R HA -0.108 4.234 4.340 0.004 0.000 0.240 44 R C 2.288 178.645 176.300 0.096 0.000 1.139 44 R CA 1.823 57.900 56.100 -0.039 0.000 0.952 44 R CB -0.404 29.853 30.300 -0.072 0.000 0.854 44 R HN 0.639 nan 8.270 nan 0.000 0.436 45 K N -0.762 119.663 120.400 0.042 0.000 2.057 45 K HA -0.070 4.252 4.320 0.004 0.000 0.207 45 K C 2.137 178.755 176.600 0.030 0.000 1.049 45 K CA 1.890 58.199 56.287 0.037 0.000 0.931 45 K CB -0.169 32.331 32.500 0.001 0.000 0.714 45 K HN 0.219 nan 8.250 nan 0.000 0.440 46 T N 1.321 115.886 114.554 0.018 0.000 2.684 46 T HA -0.181 4.171 4.350 0.004 0.000 0.267 46 T C 1.478 176.224 174.700 0.077 0.000 1.036 46 T CA 1.381 63.487 62.100 0.011 0.000 1.148 46 T CB -0.395 68.460 68.868 -0.021 0.000 0.863 46 T HN 0.217 nan 8.240 nan 0.000 0.436 47 F N 1.894 121.861 119.950 0.027 0.000 2.095 47 F HA -0.155 4.375 4.527 0.004 0.000 0.298 47 F C 2.352 178.198 175.800 0.076 0.000 1.104 47 F CA 1.610 59.656 58.000 0.075 0.000 1.232 47 F CB -0.209 38.858 39.000 0.112 0.000 0.987 47 F HN 0.189 nan 8.300 nan 0.000 0.475 48 E N -0.291 119.962 120.200 0.088 0.000 2.204 48 E HA -0.209 4.144 4.350 0.004 0.000 0.195 48 E C 2.283 178.811 176.600 -0.120 0.000 0.990 48 E CA 1.279 57.672 56.400 -0.011 0.000 0.821 48 E CB -0.251 29.506 29.700 0.096 0.000 0.750 48 E HN 0.549 nan 8.360 nan 0.000 0.477 49 S N 0.227 115.862 115.700 -0.108 0.000 2.406 49 S HA -0.075 4.397 4.470 0.004 0.000 0.228 49 S C 1.929 176.437 174.600 -0.155 0.000 1.020 49 S CA 0.550 58.681 58.200 -0.115 0.000 0.965 49 S CB -0.205 62.939 63.200 -0.093 0.000 0.798 49 S HN 0.177 nan 8.310 nan 0.000 0.488 50 I N 0.998 121.432 120.570 -0.227 0.000 2.385 50 I HA 0.261 4.433 4.170 0.004 0.000 0.244 50 I C 2.525 178.431 176.117 -0.352 0.000 1.089 50 I CA 0.774 61.927 61.300 -0.246 0.000 1.410 50 I CB -0.836 37.043 38.000 -0.202 0.000 1.117 50 I HN 0.526 nan 8.210 nan 0.000 0.429 51 G N 0.723 109.120 108.800 -0.673 0.000 2.454 51 G HA2 -0.260 3.703 3.960 0.004 0.000 0.225 51 G HA3 -0.260 3.703 3.960 0.004 0.000 0.225 51 G C 0.318 174.920 174.900 -0.496 0.000 1.138 51 G CA 0.052 44.808 45.100 -0.573 0.000 0.667 51 G HN 0.288 nan 8.290 nan 0.000 0.512 52 K N 2.053 122.261 120.400 -0.319 0.000 2.203 52 K HA 0.642 4.965 4.320 0.004 0.000 0.251 52 K C -2.264 174.352 176.600 0.028 0.000 0.944 52 K CA -1.941 54.309 56.287 -0.062 0.000 0.829 52 K CB 2.269 34.748 32.500 -0.034 0.000 1.125 52 K HN 0.161 nan 8.250 nan 0.000 0.430 53 P HA 0.045 nan 4.420 nan 0.000 0.271 53 P C -0.655 176.689 177.300 0.074 0.000 1.233 53 P CA -0.186 63.047 63.100 0.221 0.000 0.789 53 P CB 0.550 32.358 31.700 0.180 0.000 0.951 54 L N 2.398 123.642 121.223 0.034 0.000 2.326 54 L HA 0.328 4.671 4.340 0.004 0.000 0.278 54 L C -1.954 174.897 176.870 -0.032 0.000 1.092 54 L CA -2.179 52.649 54.840 -0.021 0.000 0.810 54 L CB 0.421 42.435 42.059 -0.076 0.000 1.153 54 L HN 0.204 nan 8.230 nan 0.000 0.439 55 P HA 0.050 nan 4.420 nan 0.000 0.267 55 P C -0.378 176.892 177.300 -0.049 0.000 1.200 55 P CA 0.112 63.193 63.100 -0.033 0.000 0.772 55 P CB 0.256 31.939 31.700 -0.029 0.000 0.855 56 N N -0.822 117.851 118.700 -0.044 0.000 2.776 56 N HA -0.210 4.532 4.740 0.004 0.000 0.250 56 N C -0.212 175.257 175.510 -0.068 0.000 1.112 56 N CA 0.918 53.934 53.050 -0.055 0.000 0.733 56 N CB -0.991 37.460 38.487 -0.059 0.000 1.097 56 N HN 0.577 nan 8.380 nan 0.000 0.558 57 R N -1.479 118.985 120.500 -0.060 0.000 2.716 57 R HA 0.408 4.751 4.340 0.004 0.000 0.271 57 R C -1.378 174.898 176.300 -0.039 0.000 1.028 57 R CA -1.018 55.047 56.100 -0.057 0.000 0.883 57 R CB 1.076 31.333 30.300 -0.073 0.000 1.250 57 R HN -0.024 nan 8.270 nan 0.000 0.465 58 R N 1.731 122.217 120.500 -0.023 0.000 2.370 58 R HA 0.169 4.511 4.340 0.004 0.000 0.309 58 R C -0.853 175.432 176.300 -0.024 0.000 1.059 58 R CA -0.004 56.087 56.100 -0.016 0.000 0.981 58 R CB 0.382 30.680 30.300 -0.004 0.000 0.972 58 R HN 0.598 nan 8.270 nan 0.000 0.437 59 N N 3.635 122.324 118.700 -0.018 0.000 2.437 59 N HA 0.170 4.913 4.740 0.004 0.000 0.259 59 N C -0.937 174.555 175.510 -0.030 0.000 0.983 59 N CA -0.381 52.661 53.050 -0.013 0.000 0.937 59 N CB 2.174 40.685 38.487 0.041 0.000 1.122 59 N HN 0.177 nan 8.380 nan 0.000 0.499 60 V N 2.710 122.598 119.914 -0.043 0.000 2.459 60 V HA 0.367 4.489 4.120 0.004 0.000 0.295 60 V C 0.198 176.221 176.094 -0.119 0.000 1.029 60 V CA -0.745 61.506 62.300 -0.081 0.000 0.874 60 V CB 1.971 33.752 31.823 -0.070 0.000 0.985 60 V HN 0.281 nan 8.190 nan 0.000 0.438 61 V N 5.717 125.496 119.914 -0.225 0.000 2.459 61 V HA 0.462 4.585 4.120 0.004 0.000 0.295 61 V C -0.403 175.453 176.094 -0.397 0.000 1.029 61 V CA -0.635 61.457 62.300 -0.347 0.000 0.874 61 V CB 1.773 33.207 31.823 -0.648 0.000 0.985 61 V HN 0.682 nan 8.190 nan 0.000 0.438 62 L N 4.934 125.975 121.223 -0.303 0.000 2.275 62 L HA 0.852 5.194 4.340 0.004 0.000 0.288 62 L C -0.130 176.573 176.870 -0.278 0.000 1.046 62 L CA 0.914 55.595 54.840 -0.264 0.000 0.805 62 L CB 1.484 43.450 42.059 -0.154 0.000 1.193 62 L HN 0.849 nan 8.230 nan 0.000 0.426 63 T N 1.270 115.667 114.554 -0.262 0.000 2.957 63 T HA 0.288 4.641 4.350 0.004 0.000 0.336 63 T C 0.533 175.250 174.700 0.030 0.000 1.462 63 T CA 0.096 62.096 62.100 -0.167 0.000 1.073 63 T CB 1.111 69.791 68.868 -0.312 0.000 1.319 63 T HN 0.707 nan 8.240 nan 0.000 0.485 64 S N 1.694 117.435 115.700 0.069 0.000 2.558 64 S HA 0.133 4.606 4.470 0.004 0.000 0.217 64 S C 0.487 175.157 174.600 0.117 0.000 0.975 64 S CA 0.146 58.420 58.200 0.123 0.000 0.912 64 S CB -0.184 63.046 63.200 0.050 0.000 0.776 64 S HN 0.709 nan 8.310 nan 0.000 0.526 65 D N 2.352 122.826 120.400 0.123 0.000 2.342 65 D HA 0.149 4.792 4.640 0.004 0.000 0.260 65 D C 0.980 177.405 176.300 0.208 0.000 1.278 65 D CA 0.328 54.409 54.000 0.135 0.000 0.910 65 D CB 0.934 41.830 40.800 0.159 0.000 1.079 65 D HN 0.131 nan 8.370 nan 0.000 0.496 66 T N 1.213 115.822 114.554 0.091 0.000 3.085 66 T HA -0.112 4.240 4.350 0.004 0.000 0.263 66 T C 1.701 176.470 174.700 0.114 0.000 1.127 66 T CA 1.386 63.513 62.100 0.046 0.000 1.103 66 T CB -0.059 68.742 68.868 -0.112 0.000 0.921 66 T HN 0.391 nan 8.240 nan 0.000 0.510 67 S N -0.246 115.525 115.700 0.118 0.000 2.558 67 S HA 0.200 4.673 4.470 0.004 0.000 0.217 67 S C 0.471 175.140 174.600 0.115 0.000 0.975 67 S CA -0.684 57.572 58.200 0.092 0.000 0.912 67 S CB -0.795 62.438 63.200 0.056 0.000 0.776 67 S HN 0.467 nan 8.310 nan 0.000 0.526 68 F N 3.769 123.741 119.950 0.036 0.000 2.590 68 F HA 0.297 4.827 4.527 0.005 0.000 0.389 68 F C 0.335 176.122 175.800 -0.021 0.000 1.049 68 F CA 0.251 58.252 58.000 0.001 0.000 1.199 68 F CB 0.180 39.169 39.000 -0.018 0.000 1.058 68 F HN 0.221 nan 8.300 nan 0.000 0.556 69 N N 5.897 124.297 118.700 -0.501 0.000 2.599 69 N HA 0.354 5.097 4.740 0.004 0.000 0.283 69 N C -2.195 173.065 175.510 -0.416 0.000 1.160 69 N CA -0.255 52.610 53.050 -0.307 0.000 0.869 69 N CB 1.627 40.035 38.487 -0.132 0.000 1.448 69 N HN 0.404 nan 8.380 nan 0.000 0.535 70 V N 2.426 122.118 119.914 -0.371 0.000 2.733 70 V HA 0.329 4.452 4.120 0.004 0.000 0.306 70 V C -0.170 175.866 176.094 -0.096 0.000 1.084 70 V CA -0.872 61.283 62.300 -0.242 0.000 0.905 70 V CB 2.154 33.801 31.823 -0.294 0.000 1.010 70 V HN 0.465 nan 8.190 nan 0.000 0.424 71 E N 2.526 122.701 120.200 -0.041 0.000 2.344 71 E HA 0.430 4.783 4.350 0.004 0.000 0.270 71 E C 1.111 177.720 176.600 0.014 0.000 1.021 71 E CA 0.795 57.186 56.400 -0.014 0.000 0.887 71 E CB 1.178 30.872 29.700 -0.010 0.000 0.997 71 E HN 1.156 nan 8.360 nan 0.000 0.429 72 G N 1.961 110.766 108.800 0.010 0.000 2.175 72 G HA2 -0.251 3.712 3.960 0.004 0.000 0.244 72 G HA3 -0.251 3.712 3.960 0.004 0.000 0.244 72 G C 0.048 174.962 174.900 0.023 0.000 0.982 72 G CA -0.017 45.096 45.100 0.021 0.000 0.641 72 G HN 0.404 nan 8.290 nan 0.000 0.527 73 V N 1.267 121.183 119.914 0.004 0.000 2.444 73 V HA 0.527 4.650 4.120 0.004 0.000 0.294 73 V C -0.369 175.715 176.094 -0.016 0.000 1.022 73 V CA -0.832 61.455 62.300 -0.021 0.000 0.850 73 V CB 1.748 33.508 31.823 -0.104 0.000 0.992 73 V HN 0.262 nan 8.190 nan 0.000 0.426 74 D N 2.736 123.117 120.400 -0.031 0.000 2.283 74 D HA 0.597 5.240 4.640 0.004 0.000 0.248 74 D C -0.534 175.718 176.300 -0.080 0.000 1.072 74 D CA 0.025 54.002 54.000 -0.038 0.000 0.929 74 D CB 1.851 42.626 40.800 -0.041 0.000 1.182 74 D HN 0.325 nan 8.370 nan 0.000 0.433 75 V N 2.098 121.954 119.914 -0.096 0.000 2.588 75 V HA 0.556 4.679 4.120 0.004 0.000 0.304 75 V C 0.000 175.904 176.094 -0.317 0.000 1.042 75 V CA -0.851 61.318 62.300 -0.218 0.000 0.877 75 V CB 1.194 32.945 31.823 -0.119 0.000 0.996 75 V HN 0.483 nan 8.190 nan 0.000 0.425 76 I N -0.029 120.283 120.570 -0.430 0.000 3.002 76 I HA 0.659 4.831 4.170 0.004 0.000 0.310 76 I C 0.098 175.868 176.117 -0.578 0.000 1.087 76 I CA -0.645 60.410 61.300 -0.410 0.000 1.017 76 I CB 2.626 40.515 38.000 -0.185 0.000 1.226 76 I HN 0.523 nan 8.210 nan 0.000 0.443 77 H N 1.045 120.089 119.070 -0.043 0.000 3.440 77 H HA 0.260 4.819 4.556 0.004 0.000 0.259 77 H C 0.017 175.333 175.328 -0.020 0.000 1.120 77 H CA 0.304 56.330 56.048 -0.037 0.000 1.191 77 H CB 0.824 30.573 29.762 -0.020 0.000 1.537 77 H HN 0.755 nan 8.280 nan 0.000 0.547 78 S N 0.323 116.068 115.700 0.075 0.000 2.568 78 S HA 0.322 4.795 4.470 0.004 0.000 0.293 78 S C 1.018 175.642 174.600 0.040 0.000 1.089 78 S CA -0.744 57.492 58.200 0.061 0.000 0.945 78 S CB 1.818 65.064 63.200 0.077 0.000 1.077 78 S HN -0.106 nan 8.310 nan 0.000 0.485 79 I N 1.355 121.958 120.570 0.056 0.000 2.264 79 I HA -0.128 4.045 4.170 0.004 0.000 0.248 79 I C 2.263 178.468 176.117 0.147 0.000 1.111 79 I CA 1.394 62.735 61.300 0.068 0.000 1.382 79 I CB -1.219 36.845 38.000 0.107 0.000 1.060 79 I HN 0.754 nan 8.210 nan 0.000 0.418 80 E N 0.780 121.104 120.200 0.207 0.000 2.209 80 E HA -0.219 4.133 4.350 0.004 0.000 0.196 80 E C 1.572 178.333 176.600 0.268 0.000 0.993 80 E CA 1.020 57.602 56.400 0.304 0.000 0.819 80 E CB -0.311 29.482 29.700 0.155 0.000 0.745 80 E HN 0.529 nan 8.360 nan 0.000 0.477 81 D N 0.296 120.767 120.400 0.117 0.000 2.269 81 D HA -0.051 4.591 4.640 0.004 0.000 0.208 81 D C 2.010 178.312 176.300 0.003 0.000 0.963 81 D CA 0.291 54.326 54.000 0.058 0.000 0.864 81 D CB -0.166 40.642 40.800 0.014 0.000 0.936 81 D HN 0.260 nan 8.370 nan 0.000 0.505 82 I N 0.138 120.652 120.570 -0.094 0.000 2.264 82 I HA -0.294 3.879 4.170 0.004 0.000 0.248 82 I C 1.608 177.578 176.117 -0.245 0.000 1.111 82 I CA 1.073 62.228 61.300 -0.242 0.000 1.382 82 I CB -0.333 37.411 38.000 -0.427 0.000 1.060 82 I HN 0.020 nan 8.210 nan 0.000 0.418 83 Y N 0.670 120.983 120.300 0.021 0.000 2.616 83 Y HA -0.072 4.480 4.550 0.004 0.000 0.296 83 Y C 1.925 177.835 175.900 0.016 0.000 1.154 83 Y CA 0.271 58.384 58.100 0.020 0.000 1.325 83 Y CB -0.270 38.202 38.460 0.020 0.000 1.007 83 Y HN 0.282 nan 8.280 nan 0.000 0.542 84 Q N 0.132 120.002 119.800 0.117 0.000 2.194 84 Q HA 0.262 4.604 4.340 0.004 0.000 0.214 84 Q C -0.166 175.857 176.000 0.039 0.000 0.838 84 Q CA 0.123 55.972 55.803 0.075 0.000 0.972 84 Q CB 0.493 29.272 28.738 0.068 0.000 1.131 84 Q HN 0.434 nan 8.270 nan 0.000 0.498 85 L N 3.641 124.876 121.223 0.019 0.000 2.349 85 L HA 0.346 4.688 4.340 0.004 0.000 0.275 85 L C -1.986 174.897 176.870 0.021 0.000 1.115 85 L CA -1.714 53.131 54.840 0.008 0.000 0.820 85 L CB 0.159 42.210 42.059 -0.013 0.000 1.135 85 L HN -0.100 nan 8.230 nan 0.000 0.445 86 P HA 0.504 nan 4.420 nan 0.000 0.287 86 P C 0.135 177.464 177.300 0.049 0.000 1.270 86 P CA 0.045 63.165 63.100 0.034 0.000 0.844 86 P CB 1.742 33.460 31.700 0.030 0.000 1.068 87 G N 0.822 109.654 108.800 0.053 0.000 2.542 87 G HA2 -0.205 3.758 3.960 0.004 0.000 0.235 87 G HA3 -0.205 3.758 3.960 0.004 0.000 0.235 87 G C -0.852 174.099 174.900 0.086 0.000 1.286 87 G CA -0.378 44.775 45.100 0.087 0.000 0.904 87 G HN 0.915 nan 8.290 nan 0.000 0.577 88 H N -0.142 118.922 119.070 -0.010 0.000 2.864 88 H HA 0.466 5.024 4.556 0.004 0.000 0.281 88 H C 0.059 175.229 175.328 -0.264 0.000 1.093 88 H CA -0.446 55.458 56.048 -0.240 0.000 1.453 88 H CB 0.360 29.830 29.762 -0.488 0.000 1.462 88 H HN 0.391 nan 8.280 nan 0.000 0.480 89 V N 7.243 127.113 119.914 -0.073 0.000 2.394 89 V HA 0.125 4.247 4.120 0.004 0.000 0.282 89 V C -0.447 175.502 176.094 -0.242 0.000 1.031 89 V CA -0.430 61.811 62.300 -0.098 0.000 0.881 89 V CB 0.722 32.525 31.823 -0.033 0.000 0.982 89 V HN 0.593 nan 8.190 nan 0.000 0.451 90 F N 4.946 124.890 119.950 -0.010 0.000 2.385 90 F HA 0.493 5.022 4.527 0.004 0.000 0.360 90 F C 0.352 176.232 175.800 0.133 0.000 1.122 90 F CA -0.856 57.167 58.000 0.038 0.000 1.090 90 F CB 1.139 40.106 39.000 -0.054 0.000 1.150 90 F HN 0.229 nan 8.300 nan 0.000 0.472 91 I N 4.878 125.659 120.570 0.352 0.000 2.494 91 I HA -0.096 4.077 4.170 0.004 0.000 0.289 91 I C 0.688 177.123 176.117 0.530 0.000 1.106 91 I CA 0.544 62.053 61.300 0.349 0.000 1.369 91 I CB -0.499 37.697 38.000 0.326 0.000 1.410 91 I HN 0.722 nan 8.210 nan 0.000 0.523 92 F N 4.637 124.686 119.950 0.165 0.000 2.731 92 F HA 0.420 4.951 4.527 0.005 0.000 0.298 92 F C 1.173 176.938 175.800 -0.058 0.000 1.106 92 F CA 0.682 58.771 58.000 0.147 0.000 1.329 92 F CB 0.759 39.804 39.000 0.074 0.000 1.100 92 F HN 0.644 nan 8.300 nan 0.000 0.592 93 G N 0.044 108.500 108.800 -0.573 0.000 2.353 93 G HA2 0.211 4.174 3.960 0.004 0.000 0.615 93 G HA3 0.211 4.174 3.960 0.004 0.000 0.615 93 G C -0.176 174.384 174.900 -0.566 0.000 1.280 93 G CA -0.684 43.678 45.100 -1.230 0.000 1.000 93 G HN 0.439 nan 8.290 nan 0.000 0.516 94 G N -1.494 107.045 108.800 -0.434 0.000 3.022 94 G HA2 0.489 4.451 3.960 0.004 0.000 0.157 94 G HA3 0.489 4.451 3.960 0.004 0.000 0.157 94 G C 1.184 175.879 174.900 -0.341 0.000 1.468 94 G CA 1.188 46.032 45.100 -0.427 0.000 1.058 94 G HN 1.042 nan 8.290 nan 0.000 0.581 95 Q N -0.858 118.947 119.800 0.008 0.000 2.062 95 Q HA -0.223 4.120 4.340 0.004 0.000 0.209 95 Q C 2.480 178.533 176.000 0.088 0.000 0.996 95 Q CA 3.118 59.023 55.803 0.170 0.000 0.859 95 Q CB -0.692 28.146 28.738 0.168 0.000 0.920 95 Q HN 0.595 nan 8.270 nan 0.000 0.415 96 T N -0.449 114.112 114.554 0.013 0.000 2.821 96 T HA -0.156 4.197 4.350 0.004 0.000 0.267 96 T C 1.812 176.509 174.700 -0.005 0.000 1.046 96 T CA 1.229 63.336 62.100 0.011 0.000 1.139 96 T CB -0.226 68.645 68.868 0.004 0.000 0.871 96 T HN 0.320 nan 8.240 nan 0.000 0.454 97 L N -0.209 120.966 121.223 -0.080 0.000 2.109 97 L HA 0.203 4.546 4.340 0.004 0.000 0.207 97 L C 2.067 178.954 176.870 0.029 0.000 1.086 97 L CA 1.562 56.355 54.840 -0.078 0.000 0.760 97 L CB -0.834 41.121 42.059 -0.173 0.000 0.910 97 L HN 0.216 nan 8.230 nan 0.000 0.437 98 F N 0.551 120.539 119.950 0.063 0.000 2.126 98 F HA -0.213 4.318 4.527 0.006 0.000 0.299 98 F C 2.497 178.253 175.800 -0.074 0.000 1.096 98 F CA 1.518 59.539 58.000 0.036 0.000 1.255 98 F CB -1.039 38.007 39.000 0.076 0.000 0.997 98 F HN 0.229 nan 8.300 nan 0.000 0.479 99 E N -0.098 120.178 120.200 0.127 0.000 2.077 99 E HA -0.210 4.142 4.350 0.004 0.000 0.193 99 E C 2.055 178.689 176.600 0.057 0.000 0.989 99 E CA 1.467 57.893 56.400 0.043 0.000 0.800 99 E CB -0.266 29.458 29.700 0.039 0.000 0.746 99 E HN 0.512 nan 8.360 nan 0.000 0.452 100 E N -0.300 119.943 120.200 0.071 0.000 2.150 100 E HA -0.110 4.243 4.350 0.004 0.000 0.193 100 E C 1.654 178.317 176.600 0.107 0.000 0.985 100 E CA 0.757 57.203 56.400 0.076 0.000 0.814 100 E CB 0.161 29.896 29.700 0.060 0.000 0.752 100 E HN 0.201 nan 8.360 nan 0.000 0.466 101 M N -0.268 119.412 119.600 0.133 0.000 2.461 101 M HA 0.142 4.624 4.480 0.004 0.000 0.255 101 M C 2.041 178.457 176.300 0.193 0.000 1.137 101 M CA 0.182 55.582 55.300 0.166 0.000 1.086 101 M CB -0.096 32.610 32.600 0.177 0.000 1.356 101 M HN 0.118 nan 8.290 nan 0.000 0.487 102 I N 1.203 121.869 120.570 0.160 0.000 2.264 102 I HA -0.299 3.874 4.170 0.004 0.000 0.248 102 I C 1.098 177.377 176.117 0.270 0.000 1.111 102 I CA 1.598 63.001 61.300 0.172 0.000 1.382 102 I CB 0.088 38.089 38.000 0.002 0.000 1.060 102 I HN 0.165 nan 8.210 nan 0.000 0.418 103 D N 0.506 121.021 120.400 0.192 0.000 2.363 103 D HA -0.073 4.570 4.640 0.004 0.000 0.226 103 D C 1.628 178.017 176.300 0.149 0.000 1.020 103 D CA 0.726 54.823 54.000 0.162 0.000 0.892 103 D CB 0.259 41.121 40.800 0.104 0.000 0.900 103 D HN 0.420 nan 8.370 nan 0.000 0.531 104 K N -0.264 120.251 120.400 0.192 0.000 2.435 104 K HA 0.082 4.405 4.320 0.004 0.000 0.199 104 K C 0.675 177.407 176.600 0.219 0.000 1.153 104 K CA -0.057 56.353 56.287 0.206 0.000 0.974 104 K CB 1.332 33.992 32.500 0.267 0.000 0.997 104 K HN -0.033 nan 8.250 nan 0.000 0.547 105 V N 0.166 120.229 119.914 0.248 0.000 3.051 105 V HA 0.066 4.189 4.120 0.004 0.000 0.306 105 V C 0.514 176.759 176.094 0.251 0.000 1.083 105 V CA -0.126 62.325 62.300 0.252 0.000 1.104 105 V CB 1.003 32.997 31.823 0.285 0.000 1.027 105 V HN 0.077 nan 8.190 nan 0.000 0.483 106 D N 1.738 122.259 120.400 0.203 0.000 2.162 106 D HA 0.047 4.690 4.640 0.004 0.000 0.203 106 D C 0.341 176.794 176.300 0.256 0.000 0.967 106 D CA 1.682 55.778 54.000 0.159 0.000 0.840 106 D CB 0.149 41.010 40.800 0.101 0.000 0.972 106 D HN 1.006 nan 8.370 nan 0.000 0.482 107 D N -1.022 119.568 120.400 0.318 0.000 2.643 107 D HA 0.365 5.008 4.640 0.004 0.000 0.283 107 D C -0.894 175.533 176.300 0.213 0.000 1.242 107 D CA -0.666 53.538 54.000 0.340 0.000 0.863 107 D CB 1.130 42.073 40.800 0.239 0.000 1.382 107 D HN -0.192 nan 8.370 nan 0.000 0.444 108 M N 0.032 119.647 119.600 0.026 0.000 2.324 108 M HA 0.336 4.819 4.480 0.004 0.000 0.288 108 M C -1.660 174.579 176.300 -0.102 0.000 1.097 108 M CA -0.682 54.572 55.300 -0.077 0.000 0.928 108 M CB 2.642 35.000 32.600 -0.403 0.000 1.648 108 M HN 0.298 nan 8.290 nan 0.000 0.460 109 Y N 3.689 124.069 120.300 0.133 0.000 2.504 109 Y HA 0.556 5.109 4.550 0.006 0.000 0.339 109 Y C -0.230 175.689 175.900 0.031 0.000 0.974 109 Y CA -0.383 57.809 58.100 0.153 0.000 1.232 109 Y CB 0.575 39.146 38.460 0.184 0.000 1.108 109 Y HN 0.499 nan 8.280 nan 0.000 0.509 110 I N 3.334 123.930 120.570 0.044 0.000 2.362 110 I HA 0.277 4.449 4.170 0.004 0.000 0.289 110 I C -0.299 175.753 176.117 -0.109 0.000 0.994 110 I CA -0.611 60.586 61.300 -0.172 0.000 1.158 110 I CB 1.641 39.429 38.000 -0.353 0.000 1.315 110 I HN 0.461 nan 8.210 nan 0.000 0.451 111 T N 5.783 120.247 114.554 -0.150 0.000 2.727 111 T HA 0.258 4.611 4.350 0.004 0.000 0.298 111 T C 0.115 174.564 174.700 -0.418 0.000 0.942 111 T CA -0.424 61.521 62.100 -0.257 0.000 0.997 111 T CB 0.782 69.544 68.868 -0.175 0.000 0.917 111 T HN 0.182 nan 8.240 nan 0.000 0.487 112 V N 5.772 125.434 119.914 -0.421 0.000 2.427 112 V HA 0.167 4.289 4.120 0.004 0.000 0.268 112 V C 0.448 176.321 176.094 -0.368 0.000 1.046 112 V CA -0.719 61.325 62.300 -0.428 0.000 0.970 112 V CB 0.117 31.793 31.823 -0.245 0.000 1.001 112 V HN 0.709 nan 8.190 nan 0.000 0.476 113 I N 5.293 125.599 120.570 -0.440 0.000 2.363 113 I HA 0.206 4.379 4.170 0.004 0.000 0.292 113 I C 0.992 176.954 176.117 -0.258 0.000 1.075 113 I CA -0.090 60.905 61.300 -0.508 0.000 1.333 113 I CB 0.782 38.102 38.000 -1.134 0.000 1.415 113 I HN 0.608 nan 8.210 nan 0.000 0.502 114 E N 5.950 126.052 120.200 -0.163 0.000 2.515 114 E HA 0.362 4.714 4.350 0.004 0.000 0.315 114 E C 0.619 177.199 176.600 -0.033 0.000 1.523 114 E CA -0.119 56.232 56.400 -0.083 0.000 1.704 114 E CB 0.464 30.111 29.700 -0.089 0.000 1.395 114 E HN 0.818 nan 8.360 nan 0.000 0.490 115 G N 0.359 109.169 108.800 0.017 0.000 2.682 115 G HA2 0.507 4.470 3.960 0.004 0.000 0.290 115 G HA3 0.507 4.470 3.960 0.004 0.000 0.290 115 G C -1.128 173.822 174.900 0.083 0.000 1.425 115 G CA -0.832 44.288 45.100 0.034 0.000 0.807 115 G HN -0.003 nan 8.290 nan 0.000 0.482 116 K N 0.439 120.796 120.400 -0.072 0.000 2.425 116 K HA 0.519 4.841 4.320 0.004 0.000 0.259 116 K C -1.464 175.056 176.600 -0.134 0.000 0.978 116 K CA -0.252 56.038 56.287 0.005 0.000 0.883 116 K CB 1.716 34.206 32.500 -0.017 0.000 1.110 116 K HN 0.309 nan 8.250 nan 0.000 0.436 117 F N 0.872 120.857 119.950 0.060 0.000 2.523 117 F HA 0.436 4.964 4.527 0.003 0.000 0.329 117 F C 0.672 176.473 175.800 0.001 0.000 1.061 117 F CA -1.187 56.854 58.000 0.069 0.000 0.967 117 F CB 1.419 40.559 39.000 0.232 0.000 1.218 117 F HN 0.329 nan 8.300 nan 0.000 0.480 118 R N 1.043 121.578 120.500 0.058 0.000 2.401 118 R HA 0.578 4.920 4.340 0.004 0.000 0.299 118 R C -0.432 175.741 176.300 -0.212 0.000 1.064 118 R CA 0.127 56.134 56.100 -0.155 0.000 1.000 118 R CB 0.191 30.253 30.300 -0.396 0.000 0.973 118 R HN 0.829 nan 8.270 nan 0.000 0.438 119 G N 1.852 110.602 108.800 -0.084 0.000 2.695 119 G HA2 0.273 4.236 3.960 0.004 0.000 0.290 119 G HA3 0.273 4.236 3.960 0.004 0.000 0.290 119 G C -1.066 173.975 174.900 0.235 0.000 1.410 119 G CA -0.415 44.706 45.100 0.034 0.000 0.844 119 G HN 0.720 nan 8.290 nan 0.000 0.478 120 D N -2.019 118.555 120.400 0.290 0.000 2.525 120 D HA 0.152 4.795 4.640 0.004 0.000 0.231 120 D C 0.724 177.174 176.300 0.251 0.000 1.216 120 D CA 0.520 54.714 54.000 0.324 0.000 0.813 120 D CB 0.449 41.419 40.800 0.284 0.000 1.108 120 D HN 0.582 nan 8.370 nan 0.000 0.524 121 T N -2.216 112.373 114.554 0.058 0.000 2.900 121 T HA 0.725 5.078 4.350 0.004 0.000 0.295 121 T C -0.886 173.730 174.700 -0.141 0.000 1.044 121 T CA -0.749 61.414 62.100 0.105 0.000 0.995 121 T CB 1.683 70.596 68.868 0.074 0.000 1.072 121 T HN -0.056 nan 8.240 nan 0.000 0.473 122 F N 0.637 120.683 119.950 0.160 0.000 2.588 122 F HA 0.639 5.169 4.527 0.005 0.000 0.310 122 F C -0.605 175.333 175.800 0.230 0.000 1.082 122 F CA -1.404 56.701 58.000 0.175 0.000 0.929 122 F CB 1.965 41.030 39.000 0.107 0.000 1.254 122 F HN 0.697 nan 8.300 nan 0.000 0.455 123 F N 5.422 125.510 119.950 0.230 0.000 2.412 123 F HA 0.504 5.032 4.527 0.002 0.000 0.348 123 F C -2.067 173.808 175.800 0.125 0.000 1.102 123 F CA -2.604 55.471 58.000 0.126 0.000 1.196 123 F CB 0.682 39.665 39.000 -0.029 0.000 1.144 123 F HN 0.143 nan 8.300 nan 0.000 0.541 124 P HA 0.111 nan 4.420 nan 0.000 0.269 124 P C -2.704 174.547 177.300 -0.082 0.000 1.209 124 P CA -1.048 61.902 63.100 -0.250 0.000 0.776 124 P CB -0.252 31.260 31.700 -0.315 0.000 0.876 125 P HA 0.061 nan 4.420 nan 0.000 0.267 125 P C -0.961 176.386 177.300 0.079 0.000 1.200 125 P CA 0.640 63.721 63.100 -0.032 0.000 0.772 125 P CB -0.119 31.547 31.700 -0.056 0.000 0.855 126 Y N -1.919 118.340 120.300 -0.069 0.000 2.571 126 Y HA 0.742 5.300 4.550 0.013 0.000 0.341 126 Y C -0.603 175.240 175.900 -0.095 0.000 1.076 126 Y CA -1.217 56.862 58.100 -0.034 0.000 1.029 126 Y CB 1.024 39.413 38.460 -0.118 0.000 1.308 126 Y HN 0.287 nan 8.280 nan 0.000 0.461 127 T N 1.302 115.938 114.554 0.136 0.000 2.885 127 T HA 0.419 4.771 4.350 0.004 0.000 0.285 127 T C -0.301 174.496 174.700 0.163 0.000 1.019 127 T CA -0.582 61.530 62.100 0.021 0.000 1.010 127 T CB 0.448 69.361 68.868 0.074 0.000 1.022 127 T HN 0.571 nan 8.240 nan 0.000 0.466 128 F N 1.743 121.843 119.950 0.250 0.000 2.771 128 F HA 0.206 4.731 4.527 -0.004 0.000 0.299 128 F C 2.084 177.999 175.800 0.191 0.000 1.177 128 F CA 0.016 58.174 58.000 0.263 0.000 1.450 128 F CB -0.246 38.854 39.000 0.166 0.000 1.114 128 F HN 0.585 nan 8.300 nan 0.000 0.587 129 E N 0.372 120.736 120.200 0.275 0.000 2.107 129 E HA -0.128 4.225 4.350 0.004 0.000 0.191 129 E C 1.413 178.070 176.600 0.094 0.000 0.982 129 E CA 1.209 57.703 56.400 0.157 0.000 0.809 129 E CB -0.114 29.647 29.700 0.103 0.000 0.756 129 E HN 0.217 nan 8.360 nan 0.000 0.459 130 D N -1.750 118.700 120.400 0.083 0.000 2.360 130 D HA 0.034 4.676 4.640 0.004 0.000 0.210 130 D C -0.508 175.534 176.300 -0.430 0.000 1.047 130 D CA 0.227 54.108 54.000 -0.199 0.000 0.854 130 D CB 0.060 40.685 40.800 -0.291 0.000 0.936 130 D HN 0.141 nan 8.370 nan 0.000 0.514 131 W N 1.166 122.540 121.300 0.124 0.000 2.781 131 W HA 0.342 5.002 4.660 -0.001 0.000 0.333 131 W C -0.033 176.591 176.519 0.175 0.000 1.047 131 W CA -1.021 56.406 57.345 0.135 0.000 1.236 131 W CB 1.286 30.838 29.460 0.153 0.000 1.394 131 W HN -0.360 nan 8.180 nan 0.000 0.466 132 E N 1.629 122.004 120.200 0.291 0.000 2.259 132 E HA 0.364 4.717 4.350 0.004 0.000 0.281 132 E C -0.787 175.914 176.600 0.169 0.000 1.027 132 E CA -0.410 56.096 56.400 0.177 0.000 0.838 132 E CB 1.105 30.847 29.700 0.070 0.000 1.066 132 E HN 0.271 nan 8.360 nan 0.000 0.401 133 V N 5.905 125.889 119.914 0.116 0.000 2.352 133 V HA 0.146 4.269 4.120 0.004 0.000 0.253 133 V C 1.222 177.318 176.094 0.003 0.000 1.083 133 V CA 0.580 62.914 62.300 0.057 0.000 0.993 133 V CB -0.173 31.640 31.823 -0.017 0.000 1.111 133 V HN 0.902 nan 8.190 nan 0.000 0.490 134 A N 4.470 127.255 122.820 -0.058 0.000 1.902 134 A HA 0.061 4.384 4.320 0.004 0.000 0.217 134 A C 1.190 178.787 177.584 0.022 0.000 1.181 134 A CA 1.461 53.455 52.037 -0.072 0.000 0.623 134 A CB -0.029 18.808 19.000 -0.270 0.000 0.818 134 A HN 0.953 nan 8.150 nan 0.000 0.443 135 S N -2.551 113.187 115.700 0.063 0.000 2.550 135 S HA 0.592 5.065 4.470 0.004 0.000 0.270 135 S C -0.754 173.906 174.600 0.099 0.000 1.145 135 S CA 0.087 58.347 58.200 0.100 0.000 0.852 135 S CB 1.527 64.823 63.200 0.160 0.000 1.119 135 S HN 0.755 nan 8.310 nan 0.000 0.465 136 S N 1.176 116.920 115.700 0.072 0.000 2.776 136 S HA 0.628 5.101 4.470 0.004 0.000 0.284 136 S C -1.502 173.132 174.600 0.056 0.000 1.160 136 S CA -0.467 57.766 58.200 0.055 0.000 1.051 136 S CB 0.610 63.811 63.200 0.001 0.000 1.037 136 S HN 0.887 nan 8.310 nan 0.000 0.485 137 V N 4.839 124.809 119.914 0.094 0.000 2.487 137 V HA 0.465 4.588 4.120 0.004 0.000 0.298 137 V C 0.201 176.333 176.094 0.062 0.000 1.028 137 V CA -0.857 61.505 62.300 0.103 0.000 0.860 137 V CB 1.632 33.557 31.823 0.169 0.000 0.991 137 V HN 0.913 nan 8.190 nan 0.000 0.427 138 E N 3.136 123.327 120.200 -0.016 0.000 2.324 138 E HA 0.347 4.700 4.350 0.004 0.000 0.271 138 E C 0.580 177.097 176.600 -0.138 0.000 1.028 138 E CA -0.162 56.165 56.400 -0.121 0.000 0.890 138 E CB 1.042 30.679 29.700 -0.105 0.000 1.004 138 E HN 0.893 nan 8.360 nan 0.000 0.431 139 G N 4.212 112.757 108.800 -0.426 0.000 2.491 139 G HA2 0.034 3.996 3.960 0.004 0.000 0.242 139 G HA3 0.034 3.996 3.960 0.004 0.000 0.242 139 G C -0.328 174.367 174.900 -0.342 0.000 1.266 139 G CA -0.487 44.297 45.100 -0.526 0.000 0.844 139 G HN 0.447 nan 8.290 nan 0.000 0.571 140 K N 1.624 121.991 120.400 -0.054 0.000 2.248 140 K HA 0.219 4.541 4.320 0.004 0.000 0.281 140 K C 0.013 176.636 176.600 0.038 0.000 1.054 140 K CA -0.199 56.084 56.287 -0.007 0.000 0.903 140 K CB 1.636 34.161 32.500 0.042 0.000 1.077 140 K HN 0.306 nan 8.250 nan 0.000 0.474 141 L N 4.386 125.611 121.223 0.003 0.000 2.290 141 L HA 0.144 4.486 4.340 0.004 0.000 0.284 141 L C 0.697 177.587 176.870 0.033 0.000 1.078 141 L CA -0.170 54.692 54.840 0.036 0.000 0.815 141 L CB 0.558 42.622 42.059 0.008 0.000 1.162 141 L HN 0.726 nan 8.230 nan 0.000 0.435 142 D N 0.815 121.241 120.400 0.044 0.000 3.096 142 D HA 0.131 4.774 4.640 0.004 0.000 0.277 142 D C 0.435 176.754 176.300 0.031 0.000 1.256 142 D CA -0.503 53.516 54.000 0.032 0.000 1.044 142 D CB 0.495 41.314 40.800 0.033 0.000 1.318 142 D HN 0.320 nan 8.370 nan 0.000 0.622 143 E N -0.657 119.560 120.200 0.029 0.000 2.216 143 E HA -0.018 4.334 4.350 0.004 0.000 0.192 143 E C 1.365 177.987 176.600 0.036 0.000 0.988 143 E CA 0.579 56.997 56.400 0.030 0.000 0.834 143 E CB 0.239 29.956 29.700 0.027 0.000 0.772 143 E HN 0.261 nan 8.360 nan 0.000 0.479 144 K N 0.505 120.926 120.400 0.035 0.000 2.379 144 K HA 0.109 4.432 4.320 0.004 0.000 0.194 144 K C 0.236 176.842 176.600 0.009 0.000 1.031 144 K CA 0.213 56.520 56.287 0.033 0.000 1.037 144 K CB 0.393 32.913 32.500 0.032 0.000 0.824 144 K HN 0.062 nan 8.250 nan 0.000 0.516 145 N N 1.250 119.962 118.700 0.020 0.000 2.623 145 N HA 0.061 4.804 4.740 0.004 0.000 0.256 145 N C 0.181 175.722 175.510 0.052 0.000 1.045 145 N CA 0.070 53.130 53.050 0.017 0.000 0.863 145 N CB 1.776 40.296 38.487 0.055 0.000 1.182 145 N HN 0.029 nan 8.380 nan 0.000 0.523 146 T N -1.944 112.636 114.554 0.043 0.000 2.971 146 T HA 0.183 4.536 4.350 0.004 0.000 0.252 146 T C 0.697 175.429 174.700 0.054 0.000 1.022 146 T CA 0.075 62.205 62.100 0.049 0.000 0.980 146 T CB 0.392 69.291 68.868 0.052 0.000 1.044 146 T HN 0.273 nan 8.240 nan 0.000 0.501 147 I N 3.677 124.282 120.570 0.059 0.000 2.342 147 I HA 0.466 4.638 4.170 0.004 0.000 0.291 147 I C -2.750 173.421 176.117 0.090 0.000 1.010 147 I CA -2.858 58.476 61.300 0.057 0.000 1.308 147 I CB 1.138 39.176 38.000 0.064 0.000 1.400 147 I HN -0.125 nan 8.210 nan 0.000 0.488 148 P HA 0.154 nan 4.420 nan 0.000 0.267 148 P C -1.509 175.762 177.300 -0.049 0.000 1.200 148 P CA 0.500 63.572 63.100 -0.046 0.000 0.772 148 P CB 0.282 31.932 31.700 -0.082 0.000 0.855 149 H N -1.460 117.445 119.070 -0.275 0.000 3.064 149 H HA 0.505 5.064 4.556 0.004 0.000 0.352 149 H C -1.547 173.492 175.328 -0.483 0.000 1.260 149 H CA -0.844 54.953 56.048 -0.418 0.000 1.160 149 H CB 0.549 29.992 29.762 -0.532 0.000 1.879 149 H HN 0.152 nan 8.280 nan 0.000 0.544 150 T N 2.731 117.007 114.554 -0.463 0.000 2.841 150 T HA 0.346 4.699 4.350 0.004 0.000 0.285 150 T C -0.574 173.857 174.700 -0.449 0.000 0.991 150 T CA -0.559 61.289 62.100 -0.419 0.000 0.966 150 T CB 0.486 69.227 68.868 -0.213 0.000 0.962 150 T HN 0.305 nan 8.240 nan 0.000 0.438 151 F N 3.242 123.119 119.950 -0.120 0.000 2.438 151 F HA 0.395 4.926 4.527 0.006 0.000 0.360 151 F C 0.383 176.165 175.800 -0.031 0.000 1.118 151 F CA -0.906 57.009 58.000 -0.141 0.000 1.164 151 F CB 0.160 39.023 39.000 -0.229 0.000 1.131 151 F HN 0.212 nan 8.300 nan 0.000 0.527 152 L N 4.222 125.528 121.223 0.139 0.000 2.307 152 L HA 0.371 4.713 4.340 0.004 0.000 0.284 152 L C -0.199 176.791 176.870 0.199 0.000 1.023 152 L CA -0.567 54.355 54.840 0.137 0.000 0.810 152 L CB 1.514 43.625 42.059 0.087 0.000 1.231 152 L HN 0.625 nan 8.230 nan 0.000 0.423 153 H N 4.591 123.691 119.070 0.050 0.000 2.595 153 H HA 0.406 4.965 4.556 0.005 0.000 0.313 153 H C -1.461 173.837 175.328 -0.050 0.000 1.023 153 H CA -1.015 54.975 56.048 -0.096 0.000 1.218 153 H CB 1.392 31.103 29.762 -0.085 0.000 1.403 153 H HN 0.296 nan 8.280 nan 0.000 0.477 154 L N 6.656 127.812 121.223 -0.111 0.000 2.329 154 L HA 0.418 4.760 4.340 0.004 0.000 0.279 154 L C -0.302 176.600 176.870 0.053 0.000 1.014 154 L CA -0.498 54.333 54.840 -0.015 0.000 0.814 154 L CB 1.540 43.583 42.059 -0.028 0.000 1.257 154 L HN 0.616 nan 8.230 nan 0.000 0.424 155 I N 2.885 123.546 120.570 0.151 0.000 2.436 155 I HA 0.413 4.585 4.170 0.004 0.000 0.289 155 I C 0.290 176.519 176.117 0.187 0.000 1.010 155 I CA -0.872 60.518 61.300 0.151 0.000 1.098 155 I CB 1.736 39.702 38.000 -0.056 0.000 1.266 155 I HN 0.520 nan 8.210 nan 0.000 0.434 156 R N 6.133 126.635 120.500 0.004 0.000 2.484 156 R HA 0.097 4.440 4.340 0.004 0.000 0.293 156 R C -0.081 176.066 176.300 -0.254 0.000 1.023 156 R CA 0.108 55.904 56.100 -0.507 0.000 1.037 156 R CB 0.521 30.456 30.300 -0.608 0.000 0.951 156 R HN 0.559 nan 8.270 nan 0.000 0.418 157 K N 0.000 120.245 120.400 -0.259 0.000 2.780 157 K HA 0.000 4.323 4.320 0.004 0.000 0.191 157 K CA 0.000 56.199 56.287 -0.148 0.000 0.838 157 K CB 0.000 32.434 32.500 -0.109 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543