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 3izs_1_U DATA FIRST_RESID 1 DATA SEQUENCE MGKSHGYRSR TRYMFQRDFR KHGAVHLSTY LKVYKVGDIV DIKANGSIQK DATA SEQUENCE GMPHKFYQGK TGVVYNVTKS SVGVIINKMV GNRYLEKRLN LRVEHIKHSK DATA SEQUENCE CRQEFLERVK ANAAKRAEAK AQGVAVQLKR QPAQPRESRI VSTEGNVPQT DATA SEQUENCE LAPVPYETFI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 G N 0.533 109.343 108.800 0.016 0.000 2.882 2 G HA2 0.726 4.687 3.960 0.000 0.000 0.164 2 G HA3 0.726 4.687 3.960 0.000 0.000 0.164 2 G C 0.696 175.609 174.900 0.021 0.000 1.429 2 G CA 1.370 46.480 45.100 0.017 0.000 1.059 2 G HN 1.971 nan 8.290 nan 0.000 0.581 3 K N -0.033 120.381 120.400 0.022 0.000 2.285 3 K HA 0.457 4.777 4.320 0.000 0.000 0.255 3 K C 1.293 177.915 176.600 0.037 0.000 1.000 3 K CA 0.436 56.739 56.287 0.027 0.000 0.887 3 K CB -0.665 nan 32.500 nan 0.000 0.997 3 K HN 1.652 nan 8.250 nan 0.000 0.510 4 S N -1.443 114.284 115.700 0.044 0.000 2.587 4 S HA -0.043 4.427 4.470 0.000 0.000 0.257 4 S C 0.976 175.627 174.600 0.086 0.000 1.397 4 S CA 1.325 59.562 58.200 0.061 0.000 0.983 4 S CB 0.136 63.372 63.200 0.059 0.000 0.885 4 S HN 0.983 nan 8.310 nan 0.000 0.556 5 H N 0.418 119.473 119.070 -0.025 0.000 3.022 5 H HA 0.509 5.065 4.556 0.000 0.000 0.180 5 H C 0.806 176.111 175.328 -0.037 0.000 1.111 5 H CA 0.863 56.891 56.048 -0.032 0.000 1.304 5 H CB 0.325 30.049 29.762 -0.063 0.000 1.290 5 H HN 1.367 nan 8.280 nan 0.000 0.441 6 G N -0.466 108.415 108.800 0.134 0.000 3.039 6 G HA2 -0.228 3.732 3.960 0.000 0.000 0.686 6 G HA3 -0.228 3.732 3.960 0.000 0.000 0.686 6 G C -0.352 174.568 174.900 0.035 0.000 1.066 6 G CA 0.023 45.121 45.100 -0.003 0.000 0.774 6 G HN 0.432 nan 8.290 nan 0.000 0.591 7 Y N 2.218 122.570 120.300 0.088 0.000 2.092 7 Y HA -0.095 4.455 4.550 0.000 0.000 0.282 7 Y C 2.909 178.721 175.900 -0.147 0.000 1.126 7 Y CA 1.940 59.970 58.100 -0.116 0.000 1.111 7 Y CB -0.731 37.586 38.460 -0.240 0.000 0.987 7 Y HN 0.661 nan 8.280 nan 0.000 0.489 8 R N 1.250 121.864 120.500 0.190 0.000 2.120 8 R HA -0.039 4.301 4.340 0.000 0.000 0.234 8 R C 1.154 177.503 176.300 0.082 0.000 1.123 8 R CA 0.713 56.880 56.100 0.111 0.000 0.975 8 R CB -1.768 28.587 30.300 0.092 0.000 0.866 8 R HN 0.252 nan 8.270 nan 0.000 0.446 9 S N 0.804 116.550 115.700 0.077 0.000 2.568 9 S HA 0.177 4.647 4.470 0.000 0.000 0.282 9 S C 0.585 175.208 174.600 0.039 0.000 1.338 9 S CA 0.184 58.416 58.200 0.053 0.000 1.045 9 S CB 0.233 63.461 63.200 0.047 0.000 0.873 9 S HN 0.515 nan 8.310 nan 0.000 0.516 10 R N 0.416 120.937 120.500 0.034 0.000 3.776 10 R HA -0.149 4.192 4.340 0.000 0.000 0.312 10 R C 0.886 177.113 176.300 -0.122 0.000 1.181 10 R CA 1.392 57.505 56.100 0.022 0.000 0.836 10 R CB -2.380 27.951 30.300 0.052 0.000 1.324 10 R HN 0.856 nan 8.270 nan 0.000 0.501 11 T N -4.121 110.389 114.554 -0.073 0.000 3.065 11 T HA 0.061 4.411 4.350 0.000 0.000 0.252 11 T C 1.490 176.119 174.700 -0.117 0.000 1.099 11 T CA 0.420 62.467 62.100 -0.089 0.000 1.063 11 T CB 0.028 68.990 68.868 0.157 0.000 0.948 11 T HN 0.428 nan 8.240 nan 0.000 0.506 12 R N 0.846 121.317 120.500 -0.048 0.000 2.096 12 R HA -0.187 4.153 4.340 0.000 0.000 0.240 12 R C 2.309 178.679 176.300 0.117 0.000 1.139 12 R CA 2.246 58.379 56.100 0.055 0.000 0.952 12 R CB -0.583 29.782 30.300 0.109 0.000 0.854 12 R HN 0.711 nan 8.270 nan 0.000 0.436 13 Y N -1.477 118.870 120.300 0.078 0.000 2.163 13 Y HA -0.078 4.472 4.550 0.000 0.000 0.288 13 Y C 2.093 178.047 175.900 0.089 0.000 1.136 13 Y CA 0.716 58.859 58.100 0.071 0.000 1.147 13 Y CB -0.695 37.795 38.460 0.049 0.000 0.987 13 Y HN -0.063 nan 8.280 nan 0.000 0.509 14 M N -0.356 119.123 119.600 -0.201 0.000 2.132 14 M HA -0.100 4.380 4.480 0.000 0.000 0.263 14 M C 2.236 178.563 176.300 0.044 0.000 1.065 14 M CA 1.395 56.648 55.300 -0.079 0.000 1.122 14 M CB -1.474 31.008 32.600 -0.197 0.000 1.365 14 M HN 0.459 nan 8.290 nan 0.000 0.411 15 F N 0.699 120.600 119.950 -0.081 0.000 2.113 15 F HA -0.126 4.401 4.527 0.000 0.000 0.297 15 F C 1.671 177.467 175.800 -0.006 0.000 1.103 15 F CA 0.479 58.454 58.000 -0.041 0.000 1.248 15 F CB 0.152 39.123 39.000 -0.049 0.000 0.999 15 F HN 0.151 nan 8.300 nan 0.000 0.475 16 Q N 1.535 121.490 119.800 0.259 0.000 2.364 16 Q HA 0.120 4.460 4.340 0.000 0.000 0.267 16 Q C -0.540 175.548 176.000 0.148 0.000 0.999 16 Q CA -0.404 55.507 55.803 0.180 0.000 0.886 16 Q CB 0.660 29.480 28.738 0.138 0.000 1.243 16 Q HN 0.081 nan 8.270 nan 0.000 0.415 17 R N 2.030 122.612 120.500 0.137 0.000 2.782 17 R HA 0.365 4.705 4.340 0.000 0.000 0.258 17 R C -0.779 175.599 176.300 0.130 0.000 1.055 17 R CA -0.735 55.434 56.100 0.115 0.000 1.065 17 R CB 0.698 31.056 30.300 0.098 0.000 1.172 17 R HN 0.746 nan 8.270 nan 0.000 0.510 18 D N 0.108 120.561 120.400 0.088 0.000 2.384 18 D HA 0.057 4.697 4.640 0.000 0.000 0.244 18 D C 1.368 177.772 176.300 0.174 0.000 1.251 18 D CA -0.059 53.944 54.000 0.006 0.000 0.961 18 D CB 0.241 41.020 40.800 -0.036 0.000 1.116 18 D HN 0.224 nan 8.370 nan 0.000 0.484 19 F N 0.076 120.084 119.950 0.097 0.000 2.186 19 F HA -0.045 4.482 4.527 0.000 0.000 0.299 19 F C 2.274 178.127 175.800 0.089 0.000 1.090 19 F CA 0.880 58.917 58.000 0.063 0.000 1.307 19 F CB -0.716 38.290 39.000 0.010 0.000 1.019 19 F HN 0.136 nan 8.300 nan 0.000 0.489 20 R N 0.525 121.168 120.500 0.237 0.000 2.073 20 R HA -0.075 4.265 4.340 0.000 0.000 0.229 20 R C 1.892 178.298 176.300 0.177 0.000 1.120 20 R CA 1.001 57.206 56.100 0.175 0.000 0.967 20 R CB -0.503 29.864 30.300 0.112 0.000 0.862 20 R HN 0.055 nan 8.270 nan 0.000 0.436 21 K N -0.131 120.369 120.400 0.166 0.000 2.365 21 K HA -0.032 4.288 4.320 0.000 0.000 0.199 21 K C 0.593 177.302 176.600 0.181 0.000 1.045 21 K CA 0.465 56.845 56.287 0.156 0.000 0.962 21 K CB -0.220 32.345 32.500 0.109 0.000 0.759 21 K HN 0.218 nan 8.250 nan 0.000 0.469 22 H N 0.394 119.539 119.070 0.125 0.000 2.852 22 H HA 0.246 4.803 4.556 0.000 0.000 0.362 22 H C 0.683 176.074 175.328 0.104 0.000 1.122 22 H CA 1.861 57.979 56.048 0.116 0.000 1.419 22 H CB 0.267 30.112 29.762 0.139 0.000 1.401 22 H HN 0.352 nan 8.280 nan 0.000 0.609 23 G N 0.868 109.746 108.800 0.130 0.000 2.555 23 G HA2 0.151 4.111 3.960 0.000 0.000 0.686 23 G HA3 0.151 4.111 3.960 0.000 0.000 0.686 23 G C -0.844 174.096 174.900 0.068 0.000 1.275 23 G CA -0.269 44.914 45.100 0.139 0.000 0.871 23 G HN 0.806 nan 8.290 nan 0.000 0.603 24 A N -0.363 122.500 122.820 0.072 0.000 2.498 24 A HA 0.610 4.930 4.320 0.000 0.000 0.239 24 A C 1.180 178.802 177.584 0.063 0.000 1.068 24 A CA 0.606 52.673 52.037 0.051 0.000 0.766 24 A CB 0.090 19.121 19.000 0.052 0.000 1.003 24 A HN 2.084 nan 8.150 nan 0.000 0.497 25 V N 1.810 121.707 119.914 -0.029 0.000 3.264 25 V HA 0.235 4.355 4.120 0.000 0.000 0.304 25 V C 0.177 176.212 176.094 -0.098 0.000 1.086 25 V CA -0.372 61.793 62.300 -0.226 0.000 1.090 25 V CB 0.255 31.914 31.823 -0.273 0.000 1.112 25 V HN 0.926 nan 8.190 nan 0.000 0.472 26 H N 2.638 121.732 119.070 0.040 0.000 2.476 26 H HA 0.372 4.928 4.556 0.000 0.000 0.328 26 H C 0.913 176.272 175.328 0.052 0.000 1.073 26 H CA -1.012 55.058 56.048 0.037 0.000 1.229 26 H CB 0.960 30.744 29.762 0.036 0.000 1.432 26 H HN 0.549 nan 8.280 nan 0.000 0.477 27 L N 0.647 121.933 121.223 0.105 0.000 2.357 27 L HA -0.199 4.141 4.340 0.000 0.000 0.220 27 L C 1.735 178.670 176.870 0.108 0.000 1.123 27 L CA 1.828 56.708 54.840 0.068 0.000 0.782 27 L CB -1.466 40.572 42.059 -0.035 0.000 0.910 27 L HN 0.644 nan 8.230 nan 0.000 0.442 28 S N 0.319 116.091 115.700 0.121 0.000 2.370 28 S HA -0.181 4.289 4.470 0.000 0.000 0.226 28 S C 1.838 176.506 174.600 0.113 0.000 1.033 28 S CA 2.025 60.291 58.200 0.111 0.000 1.011 28 S CB -0.342 62.926 63.200 0.115 0.000 0.852 28 S HN 0.720 nan 8.310 nan 0.000 0.457 29 T N 0.237 114.861 114.554 0.116 0.000 2.777 29 T HA -0.074 4.276 4.350 0.000 0.000 0.266 29 T C 1.470 176.222 174.700 0.087 0.000 1.040 29 T CA 1.499 63.646 62.100 0.078 0.000 1.141 29 T CB -0.574 68.304 68.868 0.016 0.000 0.868 29 T HN 0.545 nan 8.240 nan 0.000 0.444 30 Y N 1.801 122.087 120.300 -0.025 0.000 2.181 30 Y HA -0.075 4.475 4.550 0.000 0.000 0.288 30 Y C 2.124 178.025 175.900 0.002 0.000 1.146 30 Y CA 0.859 58.945 58.100 -0.024 0.000 1.164 30 Y CB -0.448 37.996 38.460 -0.028 0.000 0.982 30 Y HN 0.170 nan 8.280 nan 0.000 0.515 31 L N 0.681 122.053 121.223 0.247 0.000 2.093 31 L HA 0.009 4.349 4.340 0.000 0.000 0.208 31 L C 0.876 177.804 176.870 0.098 0.000 1.085 31 L CA 1.201 56.138 54.840 0.161 0.000 0.755 31 L CB -0.875 41.241 42.059 0.096 0.000 0.904 31 L HN -0.141 nan 8.230 nan 0.000 0.435 32 K N 0.573 121.012 120.400 0.065 0.000 2.524 32 K HA 0.217 4.537 4.320 0.000 0.000 0.279 32 K C -0.902 175.713 176.600 0.025 0.000 0.993 32 K CA 0.468 56.751 56.287 -0.006 0.000 1.030 32 K CB 0.275 32.733 32.500 -0.069 0.000 0.891 32 K HN 0.139 nan 8.250 nan 0.000 0.488 33 V N 5.249 125.142 119.914 -0.035 0.000 2.864 33 V HA 0.502 4.622 4.120 0.000 0.000 0.314 33 V C -0.844 175.240 176.094 -0.016 0.000 1.073 33 V CA -0.806 61.530 62.300 0.061 0.000 0.956 33 V CB 1.483 33.334 31.823 0.046 0.000 1.023 33 V HN 0.721 nan 8.190 nan 0.000 0.435 34 Y N 0.862 121.155 120.300 -0.011 0.000 2.662 34 Y HA 0.624 5.174 4.550 0.000 0.000 0.335 34 Y C 0.172 176.077 175.900 0.007 0.000 1.066 34 Y CA -1.039 57.062 58.100 0.001 0.000 1.116 34 Y CB 2.061 40.510 38.460 -0.019 0.000 1.308 34 Y HN 0.441 nan 8.280 nan 0.000 0.502 35 K N 0.144 120.668 120.400 0.206 0.000 2.258 35 K HA 0.614 4.935 4.320 0.000 0.000 0.236 35 K C -1.278 175.387 176.600 0.108 0.000 1.008 35 K CA -1.036 55.321 56.287 0.115 0.000 0.869 35 K CB 1.891 34.438 32.500 0.079 0.000 1.171 35 K HN 0.223 nan 8.250 nan 0.000 0.447 36 V N 1.117 121.067 119.914 0.060 0.000 2.715 36 V HA 0.208 4.328 4.120 0.000 0.000 0.299 36 V C 1.246 177.377 176.094 0.062 0.000 1.054 36 V CA 1.411 63.741 62.300 0.049 0.000 1.077 36 V CB 0.685 32.516 31.823 0.014 0.000 0.972 36 V HN 1.100 nan 8.190 nan 0.000 0.484 37 G N 3.058 111.897 108.800 0.067 0.000 2.175 37 G HA2 -0.174 3.786 3.960 0.000 0.000 0.244 37 G HA3 -0.174 3.786 3.960 0.000 0.000 0.244 37 G C -0.121 174.821 174.900 0.071 0.000 0.982 37 G CA 0.012 45.150 45.100 0.064 0.000 0.641 37 G HN 0.684 nan 8.290 nan 0.000 0.527 38 D N -0.048 120.408 120.400 0.092 0.000 2.339 38 D HA 0.489 5.130 4.640 0.000 0.000 0.245 38 D C 0.523 176.865 176.300 0.069 0.000 1.115 38 D CA -0.069 54.007 54.000 0.127 0.000 0.917 38 D CB 1.657 42.611 40.800 0.257 0.000 1.192 38 D HN 0.355 nan 8.370 nan 0.000 0.428 39 I N 1.377 121.995 120.570 0.080 0.000 2.354 39 I HA 0.334 4.505 4.170 0.000 0.000 0.292 39 I C -0.981 175.153 176.117 0.029 0.000 0.989 39 I CA -0.667 60.655 61.300 0.036 0.000 1.188 39 I CB 0.918 38.941 38.000 0.039 0.000 1.342 39 I HN 0.112 nan 8.210 nan 0.000 0.457 40 V N 2.869 122.756 119.914 -0.046 0.000 2.808 40 V HA 0.530 4.650 4.120 0.000 0.000 0.308 40 V C -0.771 175.281 176.094 -0.071 0.000 1.099 40 V CA -0.813 61.425 62.300 -0.103 0.000 0.920 40 V CB 1.607 33.250 31.823 -0.300 0.000 1.014 40 V HN 0.741 nan 8.190 nan 0.000 0.425 41 D N 2.592 122.971 120.400 -0.035 0.000 2.339 41 D HA 0.487 5.127 4.640 0.000 0.000 0.245 41 D C -0.369 175.905 176.300 -0.044 0.000 1.115 41 D CA -0.216 53.770 54.000 -0.023 0.000 0.917 41 D CB 1.635 42.441 40.800 0.010 0.000 1.192 41 D HN 0.955 nan 8.370 nan 0.000 0.428 42 I N 2.103 122.656 120.570 -0.030 0.000 2.389 42 I HA 0.441 4.611 4.170 0.000 0.000 0.288 42 I C -1.511 174.607 176.117 0.003 0.000 0.999 42 I CA -0.610 60.675 61.300 -0.026 0.000 1.129 42 I CB 0.650 38.626 38.000 -0.040 0.000 1.288 42 I HN 0.139 nan 8.210 nan 0.000 0.444 43 K N 6.471 126.877 120.400 0.010 0.000 2.589 43 K HA 0.490 4.810 4.320 0.000 0.000 0.253 43 K C -1.418 175.195 176.600 0.020 0.000 0.974 43 K CA -0.436 55.858 56.287 0.011 0.000 0.835 43 K CB 2.069 34.579 32.500 0.018 0.000 1.272 43 K HN 0.769 nan 8.250 nan 0.000 0.444 44 A N 3.831 126.647 122.820 -0.006 0.000 2.425 44 A HA 0.212 4.533 4.320 0.000 0.000 0.249 44 A C 0.225 177.825 177.584 0.027 0.000 1.084 44 A CA -0.221 51.857 52.037 0.067 0.000 0.781 44 A CB 0.145 19.074 19.000 -0.119 0.000 1.019 44 A HN 0.729 nan 8.150 nan 0.000 0.490 45 N N 1.299 120.029 118.700 0.050 0.000 2.514 45 N HA 0.171 4.911 4.740 0.000 0.000 0.277 45 N C 1.324 176.840 175.510 0.010 0.000 1.126 45 N CA 0.743 53.783 53.050 -0.016 0.000 0.978 45 N CB 1.515 39.946 38.487 -0.093 0.000 1.106 45 N HN 0.657 nan 8.380 nan 0.000 0.461 46 G N 1.178 110.018 108.800 0.068 0.000 2.422 46 G HA2 -0.188 3.772 3.960 0.000 0.000 0.218 46 G HA3 -0.188 3.772 3.960 0.000 0.000 0.218 46 G C 1.248 176.259 174.900 0.184 0.000 1.140 46 G CA 0.434 45.674 45.100 0.233 0.000 0.775 46 G HN 0.572 nan 8.290 nan 0.000 0.545 47 S N -0.510 115.223 115.700 0.054 0.000 2.603 47 S HA 0.236 4.706 4.470 0.000 0.000 0.220 47 S C 0.733 175.345 174.600 0.021 0.000 0.967 47 S CA -0.463 57.744 58.200 0.012 0.000 0.920 47 S CB -0.282 62.899 63.200 -0.032 0.000 0.773 47 S HN 0.358 nan 8.310 nan 0.000 0.529 48 I N 0.567 121.153 120.570 0.027 0.000 2.441 48 I HA 0.376 4.546 4.170 0.000 0.000 0.295 48 I C 0.766 176.965 176.117 0.136 0.000 0.994 48 I CA -0.630 60.692 61.300 0.037 0.000 1.144 48 I CB 1.402 39.341 38.000 -0.102 0.000 1.314 48 I HN -0.049 nan 8.210 nan 0.000 0.445 49 Q N 4.353 124.230 119.800 0.129 0.000 2.163 49 Q HA 0.069 4.409 4.340 0.000 0.000 0.198 49 Q C 0.077 176.145 176.000 0.113 0.000 0.954 49 Q CA 1.125 57.005 55.803 0.128 0.000 0.851 49 Q CB 0.042 28.833 28.738 0.088 0.000 0.928 49 Q HN 0.526 nan 8.270 nan 0.000 0.459 50 K N -1.651 118.822 120.400 0.122 0.000 2.480 50 K HA 0.494 4.814 4.320 0.000 0.000 0.258 50 K C -0.012 176.659 176.600 0.118 0.000 0.990 50 K CA 0.114 56.446 56.287 0.076 0.000 0.857 50 K CB 1.584 34.122 32.500 0.062 0.000 1.384 50 K HN 0.100 nan 8.250 nan 0.000 0.446 51 G N 0.976 109.786 108.800 0.017 0.000 2.157 51 G HA2 -0.206 3.754 3.960 0.000 0.000 0.239 51 G HA3 -0.206 3.754 3.960 0.000 0.000 0.239 51 G C -0.129 174.594 174.900 -0.294 0.000 0.982 51 G CA 0.376 45.469 45.100 -0.012 0.000 0.650 51 G HN 0.362 nan 8.290 nan 0.000 0.527 52 M N 1.626 120.990 119.600 -0.394 0.000 2.250 52 M HA 0.393 4.873 4.480 0.000 0.000 0.344 52 M C -1.299 174.774 176.300 -0.379 0.000 1.150 52 M CA -1.446 53.469 55.300 -0.642 0.000 1.147 52 M CB 0.445 32.801 32.600 -0.408 0.000 1.498 52 M HN 0.120 nan 8.290 nan 0.000 0.461 53 P HA 0.121 nan 4.420 nan 0.000 0.293 53 P C -0.764 176.517 177.300 -0.032 0.000 1.304 53 P CA -0.367 62.684 63.100 -0.083 0.000 0.767 53 P CB 0.344 32.029 31.700 -0.026 0.000 1.247 54 H N 0.799 119.912 119.070 0.072 0.000 2.897 54 H HA 0.022 4.578 4.556 0.000 0.000 0.347 54 H C 1.203 176.501 175.328 -0.050 0.000 1.068 54 H CA 0.391 56.380 56.048 -0.099 0.000 1.426 54 H CB 0.905 30.393 29.762 -0.456 0.000 1.410 54 H HN 0.230 nan 8.280 nan 0.000 0.597 55 K N 5.125 125.253 120.400 -0.453 0.000 2.288 55 K HA -0.120 4.201 4.320 0.000 0.000 0.201 55 K C 1.954 178.613 176.600 0.098 0.000 1.048 55 K CA 0.747 56.946 56.287 -0.147 0.000 0.956 55 K CB -0.272 32.120 32.500 -0.180 0.000 0.746 55 K HN 0.656 nan 8.250 nan 0.000 0.461 56 F N -1.261 118.708 119.950 0.031 0.000 2.325 56 F HA -0.096 4.431 4.527 0.000 0.000 0.299 56 F C 1.263 177.051 175.800 -0.020 0.000 1.090 56 F CA 0.259 58.264 58.000 0.009 0.000 1.392 56 F CB -0.346 38.697 39.000 0.073 0.000 1.053 56 F HN -0.164 nan 8.300 nan 0.000 0.521 57 Y N 1.873 122.449 120.300 0.460 0.000 2.561 57 Y HA 0.087 4.637 4.550 0.000 0.000 0.291 57 Y C 1.025 176.975 175.900 0.085 0.000 1.141 57 Y CA -0.125 58.111 58.100 0.227 0.000 1.303 57 Y CB -0.862 37.734 38.460 0.226 0.000 1.015 57 Y HN 0.192 nan 8.280 nan 0.000 0.547 58 Q N -0.428 119.493 119.800 0.202 0.000 2.352 58 Q HA 0.346 4.686 4.340 0.000 0.000 0.260 58 Q C 1.129 177.175 176.000 0.077 0.000 0.976 58 Q CA 0.768 56.628 55.803 0.095 0.000 0.881 58 Q CB 0.697 29.456 28.738 0.035 0.000 1.235 58 Q HN 0.532 nan 8.270 nan 0.000 0.419 59 G N 1.449 110.282 108.800 0.054 0.000 2.176 59 G HA2 -0.198 3.762 3.960 0.000 0.000 0.232 59 G HA3 -0.198 3.762 3.960 0.000 0.000 0.232 59 G C -0.130 174.792 174.900 0.036 0.000 0.986 59 G CA -0.238 44.888 45.100 0.043 0.000 0.643 59 G HN 0.379 nan 8.290 nan 0.000 0.522 60 K N 1.119 121.544 120.400 0.042 0.000 2.087 60 K HA 0.756 5.076 4.320 0.000 0.000 0.255 60 K C 0.334 176.934 176.600 -0.001 0.000 0.988 60 K CA -0.037 56.265 56.287 0.026 0.000 0.915 60 K CB 1.070 33.596 32.500 0.043 0.000 1.043 60 K HN 0.132 nan 8.250 nan 0.000 0.457 61 T N 0.145 114.691 114.554 -0.013 0.000 2.856 61 T HA 0.766 5.116 4.350 0.000 0.000 0.283 61 T C -0.130 174.545 174.700 -0.041 0.000 1.008 61 T CA -0.910 61.175 62.100 -0.025 0.000 0.997 61 T CB 1.759 70.617 68.868 -0.017 0.000 0.992 61 T HN 0.586 nan 8.240 nan 0.000 0.454 62 G N 0.458 109.224 108.800 -0.057 0.000 2.725 62 G HA2 0.649 4.610 3.960 0.000 0.000 0.288 62 G HA3 0.649 4.610 3.960 0.000 0.000 0.288 62 G C -1.554 173.312 174.900 -0.057 0.000 1.399 62 G CA -0.634 44.426 45.100 -0.067 0.000 0.859 62 G HN 0.687 nan 8.290 nan 0.000 0.479 63 V N 0.179 120.066 119.914 -0.045 0.000 2.513 63 V HA 0.378 4.499 4.120 0.000 0.000 0.299 63 V C 0.198 176.291 176.094 -0.001 0.000 1.035 63 V CA -0.748 61.542 62.300 -0.016 0.000 0.889 63 V CB 1.758 33.587 31.823 0.010 0.000 0.988 63 V HN 0.519 nan 8.190 nan 0.000 0.440 64 V N 5.393 125.307 119.914 0.001 0.000 2.421 64 V HA 0.004 4.124 4.120 0.000 0.000 0.271 64 V C 0.708 176.864 176.094 0.104 0.000 1.031 64 V CA 0.361 62.669 62.300 0.013 0.000 1.032 64 V CB 0.112 31.923 31.823 -0.021 0.000 1.009 64 V HN 0.894 nan 8.190 nan 0.000 0.477 65 Y N 5.794 126.069 120.300 -0.042 0.000 2.231 65 Y HA 0.127 4.677 4.550 0.000 0.000 0.294 65 Y C 1.106 176.995 175.900 -0.018 0.000 1.120 65 Y CA 1.162 59.245 58.100 -0.028 0.000 1.141 65 Y CB 0.234 38.673 38.460 -0.034 0.000 1.022 65 Y HN 0.719 nan 8.280 nan 0.000 0.523 66 N N -1.953 116.733 118.700 -0.023 0.000 3.116 66 N HA 0.483 5.223 4.740 0.000 0.000 0.244 66 N C -2.024 173.469 175.510 -0.029 0.000 1.485 66 N CA 0.071 53.057 53.050 -0.108 0.000 0.884 66 N CB 1.263 39.611 38.487 -0.231 0.000 1.415 66 N HN -0.090 nan 8.380 nan 0.000 0.524 67 V N -0.350 119.544 119.914 -0.032 0.000 2.876 67 V HA 0.779 4.899 4.120 0.000 0.000 0.312 67 V C -0.510 175.574 176.094 -0.017 0.000 1.085 67 V CA -0.434 61.858 62.300 -0.013 0.000 0.945 67 V CB 1.934 33.758 31.823 0.001 0.000 1.017 67 V HN 0.517 nan 8.190 nan 0.000 0.428 68 T N 3.044 117.592 114.554 -0.010 0.000 2.991 68 T HA 0.506 4.856 4.350 0.000 0.000 0.303 68 T C 0.161 174.860 174.700 -0.003 0.000 1.015 68 T CA 0.088 62.183 62.100 -0.008 0.000 1.007 68 T CB 0.787 69.650 68.868 -0.008 0.000 1.034 68 T HN 1.162 nan 8.240 nan 0.000 0.446 69 K N 1.968 122.369 120.400 0.001 0.000 2.363 69 K HA -0.278 4.042 4.320 0.000 0.000 0.105 69 K C 1.738 178.343 176.600 0.007 0.000 1.284 69 K CA 2.093 58.385 56.287 0.007 0.000 0.668 69 K CB -1.135 31.372 32.500 0.012 0.000 0.473 69 K HN 0.696 nan 8.250 nan 0.000 1.047 70 S N -0.507 115.199 115.700 0.010 0.000 2.368 70 S HA -0.100 4.370 4.470 0.000 0.000 0.225 70 S C 1.089 175.674 174.600 -0.026 0.000 1.030 70 S CA 1.102 59.304 58.200 0.004 0.000 0.999 70 S CB -0.105 63.104 63.200 0.014 0.000 0.844 70 S HN 0.502 nan 8.310 nan 0.000 0.459 71 S N 0.608 116.291 115.700 -0.028 0.000 2.645 71 S HA 0.496 4.966 4.470 0.000 0.000 0.266 71 S C -0.224 174.358 174.600 -0.031 0.000 1.258 71 S CA -0.546 57.630 58.200 -0.040 0.000 0.990 71 S CB 0.925 64.106 63.200 -0.033 0.000 0.967 71 S HN 0.318 nan 8.310 nan 0.000 0.556 72 V N 0.400 120.288 119.914 -0.042 0.000 3.046 72 V HA 0.977 5.097 4.120 0.000 0.000 0.316 72 V C 0.120 176.193 176.094 -0.036 0.000 1.104 72 V CA -0.532 61.746 62.300 -0.038 0.000 1.006 72 V CB 1.311 33.099 31.823 -0.060 0.000 1.058 72 V HN 0.958 nan 8.190 nan 0.000 0.440 73 G N 1.536 110.330 108.800 -0.010 0.000 2.368 73 G HA2 0.625 4.585 3.960 0.000 0.000 0.320 73 G HA3 0.625 4.585 3.960 0.000 0.000 0.320 73 G C -0.980 173.935 174.900 0.024 0.000 1.158 73 G CA -0.561 44.550 45.100 0.019 0.000 0.912 73 G HN 1.118 nan 8.290 nan 0.000 0.456 74 V N 3.700 123.598 119.914 -0.027 0.000 2.680 74 V HA 0.454 4.574 4.120 0.000 0.000 0.309 74 V C -0.322 175.714 176.094 -0.097 0.000 1.052 74 V CA -1.093 61.168 62.300 -0.066 0.000 0.908 74 V CB 1.919 33.669 31.823 -0.121 0.000 1.001 74 V HN 0.545 nan 8.190 nan 0.000 0.431 75 I N 5.456 125.959 120.570 -0.112 0.000 2.353 75 I HA 0.568 4.738 4.170 0.000 0.000 0.293 75 I C -0.093 175.941 176.117 -0.138 0.000 0.992 75 I CA -0.005 61.188 61.300 -0.178 0.000 1.268 75 I CB 1.304 39.157 38.000 -0.246 0.000 1.387 75 I HN 0.667 nan 8.210 nan 0.000 0.478 76 I N 4.126 124.613 120.570 -0.137 0.000 3.174 76 I HA 0.556 4.727 4.170 0.000 0.000 0.313 76 I C -0.654 175.441 176.117 -0.036 0.000 1.155 76 I CA -0.989 60.253 61.300 -0.097 0.000 0.977 76 I CB 2.465 40.380 38.000 -0.141 0.000 1.248 76 I HN 0.323 nan 8.210 nan 0.000 0.453 77 N N 2.268 120.968 118.700 0.000 0.000 2.342 77 N HA 0.331 5.071 4.740 0.000 0.000 0.293 77 N C -0.722 174.807 175.510 0.032 0.000 1.026 77 N CA -0.661 52.418 53.050 0.048 0.000 0.857 77 N CB 3.033 41.529 38.487 0.015 0.000 1.256 77 N HN 0.610 nan 8.380 nan 0.000 0.484 78 K N 1.668 122.098 120.400 0.049 0.000 3.098 78 K HA 0.436 4.756 4.320 0.000 0.000 0.297 78 K C -0.086 176.200 176.600 -0.524 0.000 1.088 78 K CA 0.302 56.477 56.287 -0.186 0.000 1.451 78 K CB 0.447 32.893 32.500 -0.090 0.000 1.804 78 K HN 0.480 nan 8.250 nan 0.000 0.594 79 M N -0.797 118.257 119.600 -0.910 0.000 3.015 79 M HA 0.104 4.584 4.480 0.000 0.000 0.272 79 M C -1.627 174.363 176.300 -0.516 0.000 1.085 79 M CA -0.888 54.092 55.300 -0.533 0.000 0.795 79 M CB 1.988 34.494 32.600 -0.157 0.000 1.632 79 M HN 0.278 nan 8.290 nan 0.000 0.535 80 V N 0.649 120.486 119.914 -0.128 0.000 3.605 80 V HA 0.164 4.284 4.120 0.000 0.000 0.515 80 V C 0.302 176.428 176.094 0.053 0.000 0.682 80 V CA 1.150 63.475 62.300 0.043 0.000 2.069 80 V CB -1.889 29.965 31.823 0.053 0.000 2.488 80 V HN 1.600 nan 8.190 nan 0.000 0.512 81 G N 3.661 112.520 108.800 0.098 0.000 2.341 81 G HA2 0.103 4.064 3.960 0.000 0.000 0.196 81 G HA3 0.103 4.064 3.960 0.000 0.000 0.196 81 G C -1.038 173.917 174.900 0.091 0.000 1.231 81 G CA 0.280 45.441 45.100 0.102 0.000 1.155 81 G HN 1.529 nan 8.290 nan 0.000 0.529 82 N N 0.713 119.461 118.700 0.079 0.000 2.258 82 N HA 0.670 5.411 4.740 0.000 0.000 0.299 82 N C 0.122 175.651 175.510 0.031 0.000 1.047 82 N CA -0.727 52.351 53.050 0.046 0.000 0.814 82 N CB 1.543 40.045 38.487 0.024 0.000 1.413 82 N HN 0.724 nan 8.380 nan 0.000 0.478 83 R N 1.074 121.582 120.500 0.014 0.000 3.158 83 R HA -0.248 4.093 4.340 0.000 0.000 0.244 83 R C -1.009 175.254 176.300 -0.061 0.000 0.900 83 R CA 0.331 56.420 56.100 -0.018 0.000 0.618 83 R CB -1.990 28.290 30.300 -0.034 0.000 1.061 83 R HN 0.622 nan 8.270 nan 0.000 0.471 84 Y N 0.510 120.767 120.300 -0.071 0.000 2.425 84 Y HA 0.216 4.766 4.550 0.000 0.000 0.331 84 Y C 0.932 176.793 175.900 -0.066 0.000 1.157 84 Y CA -0.233 57.827 58.100 -0.066 0.000 1.372 84 Y CB 0.688 39.089 38.460 -0.099 0.000 1.253 84 Y HN 0.218 nan 8.280 nan 0.000 0.536 85 L N 5.947 126.767 121.223 -0.672 0.000 2.334 85 L HA 0.284 4.624 4.340 0.000 0.000 0.277 85 L C 0.163 176.882 176.870 -0.251 0.000 1.075 85 L CA -0.977 53.654 54.840 -0.349 0.000 0.804 85 L CB 1.224 43.107 42.059 -0.294 0.000 1.174 85 L HN 0.673 nan 8.230 nan 0.000 0.438 86 E N 2.896 123.056 120.200 -0.066 0.000 2.415 86 E HA 0.197 4.547 4.350 0.000 0.000 0.262 86 E C -1.089 175.476 176.600 -0.059 0.000 1.038 86 E CA -0.453 55.936 56.400 -0.018 0.000 0.921 86 E CB 0.763 30.424 29.700 -0.065 0.000 0.950 86 E HN 0.310 nan 8.360 nan 0.000 0.438 87 K N 1.928 122.305 120.400 -0.038 0.000 2.340 87 K HA 0.420 4.740 4.320 0.000 0.000 0.244 87 K C -0.395 176.135 176.600 -0.116 0.000 0.973 87 K CA -1.138 55.124 56.287 -0.043 0.000 0.828 87 K CB 1.903 34.435 32.500 0.052 0.000 1.226 87 K HN 0.390 nan 8.250 nan 0.000 0.437 88 R N 1.729 122.172 120.500 -0.095 0.000 2.460 88 R HA 0.467 4.808 4.340 0.000 0.000 0.303 88 R C -0.888 175.356 176.300 -0.094 0.000 0.968 88 R CA -0.674 55.371 56.100 -0.092 0.000 0.889 88 R CB 0.790 31.071 30.300 -0.032 0.000 1.123 88 R HN 0.600 nan 8.270 nan 0.000 0.455 89 L N 3.511 124.659 121.223 -0.125 0.000 2.362 89 L HA 0.453 4.793 4.340 0.000 0.000 0.275 89 L C -0.911 175.910 176.870 -0.082 0.000 0.998 89 L CA -0.804 53.950 54.840 -0.142 0.000 0.820 89 L CB 2.001 43.874 42.059 -0.311 0.000 1.270 89 L HN 0.611 nan 8.230 nan 0.000 0.415 90 N N 5.399 124.070 118.700 -0.049 0.000 2.414 90 N HA 0.509 5.249 4.740 0.000 0.000 0.256 90 N C -1.189 174.284 175.510 -0.063 0.000 1.029 90 N CA -0.262 52.762 53.050 -0.043 0.000 0.948 90 N CB 1.187 39.660 38.487 -0.024 0.000 1.102 90 N HN 0.306 nan 8.380 nan 0.000 0.496 91 L N 1.852 123.032 121.223 -0.071 0.000 2.445 91 L HA 0.515 4.856 4.340 0.000 0.000 0.262 91 L C -0.751 176.091 176.870 -0.047 0.000 0.974 91 L CA -0.609 54.180 54.840 -0.085 0.000 0.822 91 L CB 1.953 43.948 42.059 -0.107 0.000 1.339 91 L HN 0.533 nan 8.230 nan 0.000 0.409 92 R N 1.570 122.098 120.500 0.047 0.000 2.543 92 R HA 0.225 4.566 4.340 0.000 0.000 0.268 92 R C 0.665 176.947 176.300 -0.029 0.000 1.067 92 R CA -0.320 55.794 56.100 0.022 0.000 1.142 92 R CB 1.684 31.997 30.300 0.021 0.000 1.110 92 R HN 0.593 nan 8.270 nan 0.000 0.549 93 V N 1.577 121.414 119.914 -0.128 0.000 2.626 93 V HA -0.174 3.947 4.120 0.000 0.000 0.252 93 V C 1.743 177.749 176.094 -0.147 0.000 1.067 93 V CA 1.822 64.054 62.300 -0.113 0.000 1.081 93 V CB -0.354 31.445 31.823 -0.039 0.000 0.686 93 V HN 0.642 nan 8.190 nan 0.000 0.468 94 E N -0.091 119.935 120.200 -0.291 0.000 2.153 94 E HA -0.226 4.124 4.350 0.000 0.000 0.194 94 E C 1.856 178.235 176.600 -0.368 0.000 0.988 94 E CA 1.875 58.054 56.400 -0.369 0.000 0.811 94 E CB -0.229 29.155 29.700 -0.526 0.000 0.746 94 E HN 0.872 nan 8.360 nan 0.000 0.466 95 H N -1.147 117.850 119.070 -0.121 0.000 2.563 95 H HA 0.262 4.818 4.556 0.000 0.000 0.264 95 H C 0.577 175.839 175.328 -0.110 0.000 0.957 95 H CA -0.076 55.905 56.048 -0.112 0.000 1.173 95 H CB 0.664 30.351 29.762 -0.124 0.000 1.420 95 H HN -0.016 nan 8.280 nan 0.000 0.551 96 I N 1.787 122.329 120.570 -0.048 0.000 2.377 96 I HA 0.212 4.382 4.170 0.000 0.000 0.293 96 I C -0.698 175.352 176.117 -0.111 0.000 0.987 96 I CA -0.792 60.435 61.300 -0.121 0.000 1.185 96 I CB 0.991 38.849 38.000 -0.237 0.000 1.341 96 I HN -0.017 nan 8.210 nan 0.000 0.455 97 K N 5.444 125.793 120.400 -0.085 0.000 2.385 97 K HA 0.487 4.808 4.320 0.000 0.000 0.248 97 K C -0.550 176.079 176.600 0.048 0.000 0.955 97 K CA -0.887 55.405 56.287 0.008 0.000 0.816 97 K CB 1.447 33.978 32.500 0.053 0.000 1.250 97 K HN 0.476 nan 8.250 nan 0.000 0.434 98 H N 0.297 119.498 119.070 0.219 0.000 2.767 98 H HA 0.073 4.629 4.556 0.000 0.000 0.380 98 H C -0.061 175.336 175.328 0.115 0.000 1.409 98 H CA 0.481 56.666 56.048 0.230 0.000 1.463 98 H CB 0.972 30.850 29.762 0.193 0.000 1.514 98 H HN 0.376 nan 8.280 nan 0.000 0.619 99 S N 0.103 115.958 115.700 0.258 0.000 2.707 99 S HA 0.145 4.615 4.470 0.000 0.000 0.303 99 S C 0.944 175.621 174.600 0.128 0.000 1.132 99 S CA -0.870 57.418 58.200 0.147 0.000 1.046 99 S CB 1.233 64.489 63.200 0.094 0.000 1.004 99 S HN 0.667 nan 8.310 nan 0.000 0.483 100 K N 2.699 123.157 120.400 0.096 0.000 2.097 100 K HA -0.076 4.244 4.320 0.000 0.000 0.205 100 K C 2.128 178.774 176.600 0.077 0.000 1.050 100 K CA 1.534 57.859 56.287 0.064 0.000 0.938 100 K CB -0.341 32.188 32.500 0.048 0.000 0.718 100 K HN 0.759 nan 8.250 nan 0.000 0.442 101 C N 1.003 120.356 119.300 0.088 0.000 2.453 101 C HA 0.003 4.463 4.460 0.000 0.000 0.277 101 C C 2.659 177.745 174.990 0.160 0.000 1.262 101 C CA 0.664 59.749 59.018 0.112 0.000 1.718 101 C CB -0.771 27.022 27.740 0.089 0.000 2.031 101 C HN 0.450 nan 8.230 nan 0.000 0.480 102 R N 0.391 120.965 120.500 0.123 0.000 2.115 102 R HA -0.043 4.298 4.340 0.000 0.000 0.230 102 R C 2.304 178.699 176.300 0.158 0.000 1.111 102 R CA 1.090 57.275 56.100 0.142 0.000 0.976 102 R CB -0.744 29.605 30.300 0.082 0.000 0.870 102 R HN 0.667 nan 8.270 nan 0.000 0.445 103 Q N 0.673 120.540 119.800 0.111 0.000 2.050 103 Q HA -0.128 4.213 4.340 0.000 0.000 0.202 103 Q C 1.780 177.824 176.000 0.074 0.000 0.980 103 Q CA 1.152 57.004 55.803 0.081 0.000 0.840 103 Q CB -0.090 28.672 28.738 0.040 0.000 0.898 103 Q HN 0.308 nan 8.270 nan 0.000 0.424 104 E N 0.011 120.254 120.200 0.071 0.000 2.204 104 E HA -0.099 4.251 4.350 0.000 0.000 0.194 104 E C 1.819 178.428 176.600 0.015 0.000 0.989 104 E CA 0.327 56.746 56.400 0.033 0.000 0.824 104 E CB -0.345 29.368 29.700 0.021 0.000 0.756 104 E HN 0.296 nan 8.360 nan 0.000 0.477 105 F N 1.052 121.008 119.950 0.010 0.000 2.102 105 F HA -0.210 4.317 4.527 0.000 0.000 0.298 105 F C 2.246 178.052 175.800 0.010 0.000 1.105 105 F CA 0.909 58.915 58.000 0.011 0.000 1.239 105 F CB -0.062 38.946 39.000 0.013 0.000 0.991 105 F HN 0.041 nan 8.300 nan 0.000 0.474 106 L N 0.963 122.320 121.223 0.223 0.000 2.046 106 L HA -0.197 4.143 4.340 0.000 0.000 0.208 106 L C 2.423 179.321 176.870 0.048 0.000 1.077 106 L CA 2.383 57.308 54.840 0.141 0.000 0.747 106 L CB -1.190 40.934 42.059 0.107 0.000 0.896 106 L HN 0.433 nan 8.230 nan 0.000 0.432 107 E N -0.794 119.414 120.200 0.013 0.000 2.047 107 E HA -0.318 4.033 4.350 0.000 0.000 0.191 107 E C 2.304 178.874 176.600 -0.049 0.000 0.987 107 E CA 1.106 57.498 56.400 -0.014 0.000 0.799 107 E CB -0.480 29.212 29.700 -0.013 0.000 0.752 107 E HN 0.339 nan 8.360 nan 0.000 0.449 108 R N 1.224 121.661 120.500 -0.106 0.000 2.083 108 R HA -0.106 4.235 4.340 0.000 0.000 0.237 108 R C 2.266 178.481 176.300 -0.142 0.000 1.137 108 R CA 1.765 57.768 56.100 -0.160 0.000 0.951 108 R CB -0.898 29.213 30.300 -0.316 0.000 0.851 108 R HN 0.212 nan 8.270 nan 0.000 0.434 109 V N 0.895 120.726 119.914 -0.139 0.000 2.295 109 V HA -0.234 3.887 4.120 0.000 0.000 0.246 109 V C 2.388 178.472 176.094 -0.017 0.000 1.049 109 V CA 2.238 64.507 62.300 -0.053 0.000 1.024 109 V CB -0.550 31.305 31.823 0.054 0.000 0.648 109 V HN 0.406 nan 8.190 nan 0.000 0.447 110 K N 0.201 120.598 120.400 -0.004 0.000 2.057 110 K HA -0.176 4.144 4.320 0.000 0.000 0.207 110 K C 2.179 178.773 176.600 -0.010 0.000 1.049 110 K CA 1.572 57.860 56.287 0.002 0.000 0.931 110 K CB -0.392 32.114 32.500 0.011 0.000 0.714 110 K HN 0.422 nan 8.250 nan 0.000 0.440 111 A N 1.508 124.314 122.820 -0.023 0.000 1.902 111 A HA -0.232 4.089 4.320 0.000 0.000 0.217 111 A C 2.024 179.592 177.584 -0.026 0.000 1.181 111 A CA 1.822 53.843 52.037 -0.026 0.000 0.623 111 A CB -0.895 18.085 19.000 -0.033 0.000 0.818 111 A HN 0.543 nan 8.150 nan 0.000 0.443 112 N N 0.274 118.953 118.700 -0.034 0.000 2.120 112 N HA -0.151 4.589 4.740 0.000 0.000 0.188 112 N C 1.937 177.438 175.510 -0.016 0.000 1.024 112 N CA 1.455 54.488 53.050 -0.030 0.000 0.852 112 N CB -0.206 38.257 38.487 -0.039 0.000 1.003 112 N HN 0.384 nan 8.380 nan 0.000 0.424 113 A N 0.932 123.746 122.820 -0.010 0.000 1.933 113 A HA 0.031 4.352 4.320 0.000 0.000 0.218 113 A C 2.391 179.975 177.584 -0.001 0.000 1.175 113 A CA 1.676 53.712 52.037 -0.001 0.000 0.628 113 A CB -0.810 18.194 19.000 0.007 0.000 0.814 113 A HN 0.466 nan 8.150 nan 0.000 0.444 114 A N 0.095 122.913 122.820 -0.003 0.000 1.940 114 A HA -0.189 4.131 4.320 0.000 0.000 0.219 114 A C 2.086 179.667 177.584 -0.005 0.000 1.176 114 A CA 1.897 53.932 52.037 -0.003 0.000 0.631 114 A CB -0.430 18.568 19.000 -0.005 0.000 0.814 114 A HN 0.574 nan 8.150 nan 0.000 0.446 115 K N -0.500 119.896 120.400 -0.007 0.000 2.097 115 K HA -0.117 4.203 4.320 0.000 0.000 0.206 115 K C 2.226 178.823 176.600 -0.005 0.000 1.049 115 K CA 1.467 57.750 56.287 -0.008 0.000 0.933 115 K CB -0.191 32.303 32.500 -0.011 0.000 0.717 115 K HN 0.439 nan 8.250 nan 0.000 0.442 116 R N 0.628 121.125 120.500 -0.004 0.000 2.081 116 R HA -0.063 4.278 4.340 0.000 0.000 0.235 116 R C 2.446 178.746 176.300 0.000 0.000 1.131 116 R CA 1.223 57.322 56.100 -0.001 0.000 0.960 116 R CB -0.432 29.869 30.300 0.001 0.000 0.856 116 R HN 0.178 nan 8.270 nan 0.000 0.436 117 A N 1.621 124.441 122.820 0.001 0.000 1.877 117 A HA -0.204 4.116 4.320 0.000 0.000 0.216 117 A C 1.946 179.531 177.584 0.001 0.000 1.186 117 A CA 1.434 53.472 52.037 0.002 0.000 0.620 117 A CB -0.345 18.656 19.000 0.002 0.000 0.822 117 A HN 0.322 nan 8.150 nan 0.000 0.443 118 E N -0.292 119.908 120.200 -0.000 0.000 2.077 118 E HA -0.113 4.237 4.350 0.000 0.000 0.193 118 E C 2.291 178.891 176.600 -0.001 0.000 0.989 118 E CA 0.928 57.328 56.400 -0.001 0.000 0.800 118 E CB -0.297 29.402 29.700 -0.002 0.000 0.746 118 E HN 0.618 nan 8.360 nan 0.000 0.452 119 A N 1.630 124.449 122.820 -0.001 0.000 1.972 119 A HA -0.232 4.088 4.320 0.000 0.000 0.219 119 A C 2.063 179.648 177.584 0.001 0.000 1.169 119 A CA 1.795 53.832 52.037 -0.000 0.000 0.635 119 A CB -0.299 18.700 19.000 -0.001 0.000 0.810 119 A HN 0.029 nan 8.150 nan 0.000 0.446 120 K N 0.384 120.784 120.400 0.001 0.000 2.057 120 K HA 0.076 4.397 4.320 0.000 0.000 0.206 120 K C 1.955 178.556 176.600 0.002 0.000 1.050 120 K CA 1.691 57.979 56.287 0.002 0.000 0.935 120 K CB -0.621 31.881 32.500 0.003 0.000 0.715 120 K HN 0.270 nan 8.250 nan 0.000 0.439 121 A N -0.308 122.513 122.820 0.001 0.000 1.877 121 A HA -0.097 4.223 4.320 0.000 0.000 0.216 121 A C 1.058 178.643 177.584 0.001 0.000 1.186 121 A CA 1.571 53.609 52.037 0.001 0.000 0.620 121 A CB -0.200 18.801 19.000 0.001 0.000 0.822 121 A HN 0.431 nan 8.150 nan 0.000 0.443 122 Q N -0.853 118.947 119.800 0.000 0.000 3.025 122 Q HA 0.455 4.795 4.340 0.000 0.000 0.216 122 Q C -0.867 175.133 176.000 -0.000 0.000 0.828 122 Q CA 0.525 56.328 55.803 0.000 0.000 0.806 122 Q CB 0.564 29.302 28.738 -0.000 0.000 1.423 122 Q HN 1.155 nan 8.270 nan 0.000 0.455 123 G N 0.400 109.200 108.800 0.000 0.000 2.337 123 G HA2 0.252 4.213 3.960 0.000 0.000 0.310 123 G HA3 0.252 4.213 3.960 0.000 0.000 0.310 123 G C -1.858 173.042 174.900 0.001 0.000 1.534 123 G CA -0.258 44.842 45.100 0.000 0.000 0.982 123 G HN 0.355 nan 8.290 nan 0.000 0.672 124 V N 1.034 120.948 119.914 0.001 0.000 2.637 124 V HA 0.598 4.718 4.120 0.000 0.000 0.274 124 V C 0.837 176.931 176.094 0.001 0.000 1.004 124 V CA 0.423 62.724 62.300 0.001 0.000 0.894 124 V CB 0.493 32.316 31.823 0.001 0.000 1.046 124 V HN 1.848 nan 8.190 nan 0.000 0.467 125 A N 3.646 126.467 122.820 0.001 0.000 1.871 125 A HA 0.082 4.402 4.320 0.000 0.000 0.211 125 A C 1.955 179.540 177.584 0.002 0.000 1.207 125 A CA 1.668 53.705 52.037 0.001 0.000 0.620 125 A CB -0.151 18.849 19.000 0.000 0.000 0.860 125 A HN 0.616 nan 8.150 nan 0.000 0.450 126 V N 0.119 120.034 119.914 0.003 0.000 2.295 126 V HA -0.291 3.829 4.120 0.000 0.000 0.246 126 V C 2.594 178.690 176.094 0.004 0.000 1.049 126 V CA 2.707 65.009 62.300 0.004 0.000 1.024 126 V CB -0.441 31.385 31.823 0.005 0.000 0.648 126 V HN 0.763 nan 8.190 nan 0.000 0.447 127 Q N -1.087 118.715 119.800 0.004 0.000 2.291 127 Q HA -0.186 4.154 4.340 0.000 0.000 0.205 127 Q C 2.042 178.045 176.000 0.005 0.000 0.970 127 Q CA 1.551 57.357 55.803 0.004 0.000 0.876 127 Q CB -0.149 28.591 28.738 0.003 0.000 0.935 127 Q HN 0.645 nan 8.270 nan 0.000 0.455 128 L N 0.390 121.616 121.223 0.005 0.000 2.042 128 L HA -0.211 4.129 4.340 0.000 0.000 0.210 128 L C 1.824 178.698 176.870 0.007 0.000 1.076 128 L CA 1.598 56.442 54.840 0.006 0.000 0.749 128 L CB -0.114 41.949 42.059 0.006 0.000 0.893 128 L HN 0.018 nan 8.230 nan 0.000 0.432 129 K N -0.568 119.837 120.400 0.008 0.000 2.152 129 K HA -0.176 4.144 4.320 0.000 0.000 0.206 129 K C 2.201 178.806 176.600 0.009 0.000 1.048 129 K CA 1.187 57.480 56.287 0.010 0.000 0.933 129 K CB -0.338 32.169 32.500 0.011 0.000 0.721 129 K HN 0.197 nan 8.250 nan 0.000 0.447 130 R N 0.642 121.147 120.500 0.008 0.000 2.105 130 R HA -0.160 4.180 4.340 0.000 0.000 0.239 130 R C 2.081 178.386 176.300 0.007 0.000 1.135 130 R CA 1.658 57.763 56.100 0.007 0.000 0.967 130 R CB -0.002 30.301 30.300 0.006 0.000 0.861 130 R HN 0.334 nan 8.270 nan 0.000 0.442 131 Q N -0.524 119.279 119.800 0.006 0.000 2.050 131 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 131 Q C -0.761 175.243 176.000 0.007 0.000 0.980 131 Q CA 1.453 57.260 55.803 0.006 0.000 0.840 131 Q CB -0.609 28.133 28.738 0.005 0.000 0.898 131 Q HN 0.381 nan 8.270 nan 0.000 0.424 132 P HA -0.075 nan 4.420 nan 0.000 0.217 132 P C 0.779 178.084 177.300 0.008 0.000 1.151 132 P CA 1.583 64.687 63.100 0.008 0.000 0.828 132 P CB -0.030 31.675 31.700 0.009 0.000 0.788 133 A N -0.366 122.460 122.820 0.009 0.000 1.968 133 A HA -0.198 4.122 4.320 0.000 0.000 0.217 133 A C 2.380 179.969 177.584 0.009 0.000 1.169 133 A CA 1.554 53.597 52.037 0.010 0.000 0.638 133 A CB -1.129 17.878 19.000 0.012 0.000 0.812 133 A HN 0.110 nan 8.150 nan 0.000 0.446 134 Q N 0.558 120.363 119.800 0.008 0.000 2.050 134 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 134 Q C -0.706 175.298 176.000 0.007 0.000 0.980 134 Q CA 2.297 58.104 55.803 0.007 0.000 0.840 134 Q CB -1.329 27.413 28.738 0.006 0.000 0.898 134 Q HN 0.467 nan 8.270 nan 0.000 0.424 135 P HA -0.067 nan 4.420 nan 0.000 0.222 135 P C -0.479 176.825 177.300 0.006 0.000 1.147 135 P CA 1.043 64.147 63.100 0.006 0.000 0.790 135 P CB 0.151 31.855 31.700 0.006 0.000 0.780 136 R N 0.578 121.083 120.500 0.007 0.000 2.239 136 R HA 0.332 4.672 4.340 0.000 0.000 0.332 136 R C -0.653 175.652 176.300 0.008 0.000 0.988 136 R CA -0.244 55.860 56.100 0.008 0.000 0.859 136 R CB 0.188 30.493 30.300 0.009 0.000 1.148 136 R HN 0.001 nan 8.270 nan 0.000 0.482 137 E N 2.030 122.234 120.200 0.008 0.000 7.152 137 E HA -0.071 4.279 4.350 0.000 0.000 0.381 137 E C -1.877 174.727 176.600 0.008 0.000 0.776 137 E CA 0.058 56.463 56.400 0.008 0.000 2.022 137 E CB -0.655 29.051 29.700 0.009 0.000 0.880 137 E HN 0.742 nan 8.360 nan 0.000 0.264 138 S N 1.627 117.332 115.700 0.008 0.000 2.745 138 S HA 0.927 5.397 4.470 0.000 0.000 0.292 138 S C 0.677 175.283 174.600 0.009 0.000 1.133 138 S CA 0.391 58.596 58.200 0.008 0.000 0.998 138 S CB 1.329 nan 63.200 nan 0.000 1.087 138 S HN 0.814 nan 8.310 nan 0.000 0.551 139 R N -0.219 120.286 120.500 0.009 0.000 1.933 139 R HA 0.885 5.225 4.340 0.000 0.000 0.167 139 R C 0.998 177.303 176.300 0.009 0.000 1.823 139 R CA 2.299 58.404 56.100 0.009 0.000 1.418 139 R CB -1.268 nan 30.300 nan 0.000 1.174 139 R HN 2.703 nan 8.270 nan 0.000 0.476 140 I N -1.135 119.440 120.570 0.010 0.000 1.867 140 I HA 0.296 4.466 4.170 0.000 0.000 0.315 140 I C 0.187 176.311 176.117 0.012 0.000 2.963 140 I CA -0.385 60.921 61.300 0.010 0.000 1.052 140 I CB -0.321 nan 38.000 nan 0.000 2.400 140 I HN 0.917 nan 8.210 nan 0.000 0.672 141 V N 0.852 120.774 119.914 0.013 0.000 3.398 141 V HA 0.761 4.881 4.120 0.000 0.000 0.298 141 V C 0.791 176.894 176.094 0.015 0.000 1.496 141 V CA 0.510 62.818 62.300 0.014 0.000 1.044 141 V CB 0.282 32.114 31.823 0.014 0.000 0.880 141 V HN 2.843 nan 8.190 nan 0.000 0.443 142 S N -0.645 115.065 115.700 0.018 0.000 4.712 142 S HA 0.047 4.517 4.470 0.000 0.000 0.036 142 S C -0.282 174.331 174.600 0.022 0.000 0.862 142 S CA 0.592 58.805 58.200 0.020 0.000 0.894 142 S CB -0.805 62.405 63.200 0.018 0.000 0.319 142 S HN 0.870 nan 8.310 nan 0.000 0.805 143 T N 0.052 114.621 114.554 0.024 0.000 2.731 143 T HA 0.573 4.923 4.350 0.000 0.000 0.300 143 T C -0.710 174.008 174.700 0.031 0.000 1.283 143 T CA -0.333 61.782 62.100 0.025 0.000 1.005 143 T CB 1.531 70.410 68.868 0.018 0.000 1.420 143 T HN 0.042 nan 8.240 nan 0.000 0.503 144 E N 0.267 120.486 120.200 0.032 0.000 2.526 144 E HA 0.231 4.581 4.350 0.000 0.000 0.208 144 E C 1.591 178.206 176.600 0.025 0.000 0.997 144 E CA 0.265 56.689 56.400 0.041 0.000 0.961 144 E CB 0.514 30.246 29.700 0.053 0.000 1.030 144 E HN 0.754 nan 8.360 nan 0.000 0.483 145 G N 1.439 110.249 108.800 0.017 0.000 2.453 145 G HA2 -0.206 3.755 3.960 0.000 0.000 0.215 145 G HA3 -0.206 3.755 3.960 0.000 0.000 0.215 145 G C 1.445 176.349 174.900 0.006 0.000 1.147 145 G CA 0.177 45.283 45.100 0.010 0.000 0.802 145 G HN 0.219 nan 8.290 nan 0.000 0.535 146 N N 0.513 119.218 118.700 0.008 0.000 2.223 146 N HA -0.119 4.621 4.740 0.000 0.000 0.185 146 N C 2.276 177.786 175.510 -0.000 0.000 1.016 146 N CA 1.224 54.276 53.050 0.004 0.000 0.863 146 N CB 0.025 38.516 38.487 0.007 0.000 0.983 146 N HN 0.157 nan 8.380 nan 0.000 0.429 147 V N 2.010 121.924 119.914 -0.001 0.000 2.287 147 V HA -0.150 3.971 4.120 0.000 0.000 0.248 147 V C -0.783 175.300 176.094 -0.018 0.000 1.053 147 V CA 1.745 64.037 62.300 -0.012 0.000 1.027 147 V CB -1.473 30.343 31.823 -0.013 0.000 0.646 147 V HN 0.293 nan 8.190 nan 0.000 0.447 148 P HA -0.129 nan 4.420 nan 0.000 0.220 148 P C 1.753 179.045 177.300 -0.013 0.000 1.148 148 P CA 1.216 64.305 63.100 -0.017 0.000 0.803 148 P CB -0.048 31.644 31.700 -0.012 0.000 0.782 149 Q N -1.311 118.484 119.800 -0.008 0.000 2.079 149 Q HA -0.090 4.250 4.340 0.000 0.000 0.200 149 Q C 1.908 177.905 176.000 -0.006 0.000 0.974 149 Q CA 1.721 57.521 55.803 -0.005 0.000 0.840 149 Q CB -0.795 27.942 28.738 -0.001 0.000 0.898 149 Q HN 0.244 nan 8.270 nan 0.000 0.430 150 T N 1.461 116.010 114.554 -0.009 0.000 2.821 150 T HA -0.070 4.280 4.350 0.000 0.000 0.267 150 T C 1.752 176.442 174.700 -0.017 0.000 1.046 150 T CA 0.582 62.675 62.100 -0.011 0.000 1.139 150 T CB -0.111 68.749 68.868 -0.014 0.000 0.871 150 T HN 0.196 nan 8.240 nan 0.000 0.454 151 L N 0.522 121.731 121.223 -0.022 0.000 2.141 151 L HA -0.063 4.277 4.340 0.000 0.000 0.209 151 L C 2.747 179.598 176.870 -0.031 0.000 1.094 151 L CA 1.141 55.965 54.840 -0.027 0.000 0.763 151 L CB -0.491 41.549 42.059 -0.032 0.000 0.908 151 L HN 0.284 nan 8.230 nan 0.000 0.437 152 A N 0.380 123.184 122.820 -0.026 0.000 1.897 152 A HA -0.069 4.251 4.320 0.000 0.000 0.215 152 A C -0.259 177.307 177.584 -0.031 0.000 1.181 152 A CA 1.045 53.068 52.037 -0.023 0.000 0.620 152 A CB -1.600 17.393 19.000 -0.011 0.000 0.821 152 A HN 0.332 nan 8.150 nan 0.000 0.443 153 P HA -0.004 nan 4.420 nan 0.000 0.225 153 P C 1.463 178.679 177.300 -0.141 0.000 1.156 153 P CA 0.513 63.606 63.100 -0.010 0.000 0.787 153 P CB 0.022 31.750 31.700 0.047 0.000 0.802 154 V N 0.990 120.782 119.914 -0.203 0.000 2.392 154 V HA -0.095 4.025 4.120 0.000 0.000 0.249 154 V C -1.320 174.301 176.094 -0.789 0.000 1.059 154 V CA 1.647 63.678 62.300 -0.448 0.000 1.051 154 V CB -2.212 29.492 31.823 -0.197 0.000 0.658 154 V HN 0.211 nan 8.190 nan 0.000 0.455 155 P HA 0.095 nan 4.420 nan 0.000 0.273 155 P C -1.346 175.834 177.300 -0.200 0.000 1.319 155 P CA 0.375 63.330 63.100 -0.241 0.000 0.885 155 P CB -0.388 31.288 31.700 -0.041 0.000 1.015 156 Y N 1.172 121.522 120.300 0.083 0.000 2.330 156 Y HA 0.193 4.743 4.550 0.000 0.000 0.336 156 Y C 2.003 177.958 175.900 0.092 0.000 1.036 156 Y CA -0.730 57.416 58.100 0.077 0.000 1.125 156 Y CB 1.248 39.761 38.460 0.089 0.000 1.194 156 Y HN 0.378 nan 8.280 nan 0.000 0.469 157 E N -0.163 120.171 120.200 0.224 0.000 2.046 157 E HA -0.183 4.167 4.350 0.000 0.000 0.190 157 E C 1.705 178.389 176.600 0.141 0.000 0.982 157 E CA 1.710 58.194 56.400 0.140 0.000 0.800 157 E CB -0.308 29.445 29.700 0.089 0.000 0.756 157 E HN 0.702 nan 8.360 nan 0.000 0.449 158 T N -0.285 114.364 114.554 0.157 0.000 2.708 158 T HA -0.176 4.174 4.350 0.000 0.000 0.266 158 T C 1.366 176.165 174.700 0.164 0.000 1.037 158 T CA 1.337 63.514 62.100 0.128 0.000 1.146 158 T CB -0.445 68.484 68.868 0.101 0.000 0.865 158 T HN 0.274 nan 8.240 nan 0.000 0.435 159 F N 1.631 121.607 119.950 0.043 0.000 2.171 159 F HA 0.223 4.750 4.527 0.000 0.000 0.300 159 F C 1.244 177.063 175.800 0.032 0.000 1.090 159 F CA -0.406 57.601 58.000 0.011 0.000 1.293 159 F CB -0.749 38.245 39.000 -0.011 0.000 1.013 159 F HN 0.175 nan 8.300 nan 0.000 0.486 160 I N 0.000 120.580 120.570 0.017 0.000 2.984 160 I HA 0.000 4.170 4.170 0.000 0.000 0.288 160 I CA 0.000 61.276 61.300 -0.041 0.000 1.566 160 I CB 0.000 38.031 38.000 0.052 0.000 1.214 160 I HN 0.000 nan 8.210 nan 0.000 0.494