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 3lbn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 0.000 176.268 176.300 -0.054 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 T N 1.452 115.963 114.554 -0.072 0.000 2.851 2 T HA 0.288 4.638 4.350 -0.000 0.000 0.298 2 T C -0.483 174.072 174.700 -0.241 0.000 0.977 2 T CA -0.230 61.753 62.100 -0.196 0.000 1.126 2 T CB 0.900 69.614 68.868 -0.257 0.000 0.916 2 T HN 0.597 nan 8.240 nan 0.000 0.529 3 E N 1.981 122.001 120.200 -0.299 0.000 2.191 3 E HA 0.326 4.676 4.350 -0.000 0.000 0.278 3 E C -1.412 174.949 176.600 -0.398 0.000 0.972 3 E CA -0.720 55.552 56.400 -0.213 0.000 0.804 3 E CB 0.740 30.375 29.700 -0.110 0.000 1.110 3 E HN 0.594 nan 8.360 nan 0.000 0.394 4 Y N 2.408 122.706 120.300 -0.004 0.000 2.331 4 Y HA 0.297 4.847 4.550 -0.000 0.000 0.334 4 Y C -0.231 175.664 175.900 -0.009 0.000 0.960 4 Y CA -0.876 57.222 58.100 -0.003 0.000 1.130 4 Y CB 1.696 40.157 38.460 0.002 0.000 1.164 4 Y HN 0.267 nan 8.280 nan 0.000 0.458 5 K N 5.463 125.922 120.400 0.099 0.000 2.266 5 K HA 0.444 4.764 4.320 -0.000 0.000 0.274 5 K C -1.039 175.542 176.600 -0.032 0.000 1.090 5 K CA -0.157 56.147 56.287 0.027 0.000 0.925 5 K CB 0.492 32.990 32.500 -0.003 0.000 1.225 5 K HN 0.552 nan 8.250 nan 0.000 0.458 6 L N 2.652 123.867 121.223 -0.012 0.000 2.334 6 L HA 0.594 4.934 4.340 -0.000 0.000 0.275 6 L C -0.243 176.556 176.870 -0.119 0.000 1.036 6 L CA -1.333 53.467 54.840 -0.067 0.000 0.807 6 L CB 1.514 43.618 42.059 0.075 0.000 1.231 6 L HN 0.160 nan 8.230 nan 0.000 0.438 7 V N 2.650 122.416 119.914 -0.245 0.000 2.638 7 V HA 0.394 4.514 4.120 -0.000 0.000 0.306 7 V C -0.228 175.819 176.094 -0.078 0.000 1.052 7 V CA -0.647 61.539 62.300 -0.189 0.000 0.885 7 V CB 2.459 34.130 31.823 -0.254 0.000 0.999 7 V HN 0.448 nan 8.190 nan 0.000 0.424 8 V N 5.606 125.483 119.914 -0.061 0.000 2.370 8 V HA 0.690 4.810 4.120 -0.000 0.000 0.283 8 V C -0.062 175.984 176.094 -0.080 0.000 1.023 8 V CA -0.428 61.844 62.300 -0.047 0.000 0.857 8 V CB 1.571 33.388 31.823 -0.011 0.000 0.985 8 V HN 0.778 nan 8.190 nan 0.000 0.443 9 V N 1.967 121.846 119.914 -0.058 0.000 3.102 9 V HA 1.165 5.285 4.120 -0.000 0.000 0.312 9 V C -0.011 175.896 176.094 -0.312 0.000 1.135 9 V CA -0.071 62.160 62.300 -0.115 0.000 1.022 9 V CB 1.686 33.542 31.823 0.054 0.000 1.056 9 V HN 1.449 nan 8.190 nan 0.000 0.436 10 G N 0.080 108.501 108.800 -0.632 0.000 2.361 10 G HA2 0.629 4.589 3.960 -0.000 0.000 0.305 10 G HA3 0.629 4.589 3.960 -0.000 0.000 0.305 10 G C -0.387 174.283 174.900 -0.384 0.000 1.367 10 G CA -0.062 44.590 45.100 -0.747 0.000 0.951 10 G HN 2.010 nan 8.290 nan 0.000 0.615 11 A N -0.599 122.158 122.820 -0.105 0.000 2.475 11 A HA 0.650 4.970 4.320 -0.000 0.000 0.239 11 A C 1.383 179.039 177.584 0.120 0.000 1.087 11 A CA 0.955 53.085 52.037 0.155 0.000 0.779 11 A CB -0.131 18.994 19.000 0.209 0.000 1.036 11 A HN 2.374 nan 8.150 nan 0.000 0.506 12 G N -1.180 107.725 108.800 0.174 0.000 2.340 12 G HA2 0.513 4.473 3.960 -0.000 0.000 0.245 12 G HA3 0.513 4.473 3.960 -0.000 0.000 0.245 12 G C 1.189 176.187 174.900 0.164 0.000 1.294 12 G CA 0.486 45.696 45.100 0.182 0.000 0.896 12 G HN 2.333 nan 8.290 nan 0.000 0.522 13 G N 0.068 108.906 108.800 0.062 0.000 2.159 13 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.256 13 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.256 13 G C 1.232 176.071 174.900 -0.103 0.000 0.977 13 G CA 0.868 45.893 45.100 -0.126 0.000 0.652 13 G HN 1.965 nan 8.290 nan 0.000 0.531 14 V N -2.254 117.635 119.914 -0.042 0.000 3.217 14 V HA 0.523 4.643 4.120 -0.000 0.000 0.264 14 V C 1.868 177.919 176.094 -0.072 0.000 1.135 14 V CA 1.593 63.877 62.300 -0.027 0.000 1.142 14 V CB -0.199 31.627 31.823 0.006 0.000 0.754 14 V HN 2.284 nan 8.190 nan 0.000 0.484 15 G N 0.324 109.059 108.800 -0.108 0.000 2.151 15 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.156 15 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.156 15 G C 0.460 175.311 174.900 -0.081 0.000 1.017 15 G CA 0.265 45.305 45.100 -0.100 0.000 0.686 15 G HN 0.480 nan 8.290 nan 0.000 0.503 16 K N 0.296 120.646 120.400 -0.083 0.000 2.057 16 K HA -0.042 4.277 4.320 -0.000 0.000 0.207 16 K C 2.595 179.165 176.600 -0.050 0.000 1.049 16 K CA 1.706 57.957 56.287 -0.060 0.000 0.931 16 K CB -0.200 32.264 32.500 -0.060 0.000 0.714 16 K HN 0.314 nan 8.250 nan 0.000 0.440 17 S N 0.858 116.513 115.700 -0.075 0.000 2.355 17 S HA -0.106 4.364 4.470 -0.000 0.000 0.222 17 S C 2.174 176.690 174.600 -0.139 0.000 1.031 17 S CA 1.120 59.265 58.200 -0.092 0.000 0.993 17 S CB -0.226 62.930 63.200 -0.074 0.000 0.859 17 S HN 0.433 nan 8.310 nan 0.000 0.453 18 A N 1.435 124.178 122.820 -0.128 0.000 1.908 18 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 18 A C 2.120 179.667 177.584 -0.061 0.000 1.181 18 A CA 1.231 53.200 52.037 -0.113 0.000 0.627 18 A CB -0.758 18.220 19.000 -0.037 0.000 0.818 18 A HN 0.450 nan 8.150 nan 0.000 0.445 19 L N -0.994 120.216 121.223 -0.021 0.000 2.027 19 L HA -0.156 4.184 4.340 -0.000 0.000 0.206 19 L C 2.842 179.723 176.870 0.018 0.000 1.074 19 L CA 1.827 56.699 54.840 0.053 0.000 0.745 19 L CB -0.780 41.344 42.059 0.108 0.000 0.898 19 L HN 0.364 nan 8.230 nan 0.000 0.433 20 T N 0.017 114.536 114.554 -0.059 0.000 2.777 20 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 20 T C 1.881 176.266 174.700 -0.525 0.000 1.040 20 T CA 1.297 63.210 62.100 -0.311 0.000 1.141 20 T CB -0.163 68.513 68.868 -0.319 0.000 0.868 20 T HN 0.185 nan 8.240 nan 0.000 0.444 21 I N 0.882 121.167 120.570 -0.475 0.000 2.394 21 I HA -0.152 4.018 4.170 -0.000 0.000 0.251 21 I C 2.761 178.648 176.117 -0.383 0.000 1.136 21 I CA 0.979 61.989 61.300 -0.482 0.000 1.425 21 I CB -0.286 37.459 38.000 -0.425 0.000 1.079 21 I HN 0.181 nan 8.210 nan 0.000 0.425 22 Q N 1.237 120.869 119.800 -0.279 0.000 2.084 22 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 22 Q C 2.085 177.967 176.000 -0.197 0.000 0.978 22 Q CA 1.775 57.467 55.803 -0.185 0.000 0.844 22 Q CB -0.390 28.302 28.738 -0.077 0.000 0.898 22 Q HN 0.444 nan 8.270 nan 0.000 0.426 23 L N -0.492 120.563 121.223 -0.279 0.000 2.017 23 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 23 L C 1.874 178.577 176.870 -0.279 0.000 1.073 23 L CA 1.603 56.234 54.840 -0.348 0.000 0.745 23 L CB -0.340 41.285 42.059 -0.722 0.000 0.894 23 L HN 0.311 nan 8.230 nan 0.000 0.432 24 I N -1.121 119.266 120.570 -0.306 0.000 2.585 24 I HA -0.094 4.076 4.170 -0.000 0.000 0.254 24 I C 1.895 177.959 176.117 -0.088 0.000 1.129 24 I CA 1.094 62.277 61.300 -0.195 0.000 1.455 24 I CB -0.855 37.013 38.000 -0.220 0.000 1.111 24 I HN 0.474 nan 8.210 nan 0.000 0.433 25 Q N -0.133 119.614 119.800 -0.088 0.000 2.214 25 Q HA 0.195 4.535 4.340 -0.000 0.000 0.229 25 Q C -0.271 175.801 176.000 0.119 0.000 0.835 25 Q CA -0.158 55.678 55.803 0.054 0.000 0.953 25 Q CB 0.826 29.657 28.738 0.156 0.000 1.131 25 Q HN 0.337 nan 8.270 nan 0.000 0.501 26 N N 1.586 120.287 118.700 0.001 0.000 2.754 26 N HA -0.171 4.568 4.740 -0.000 0.000 0.248 26 N C -0.960 174.625 175.510 0.124 0.000 1.093 26 N CA 1.562 54.629 53.050 0.029 0.000 0.699 26 N CB -1.539 36.967 38.487 0.032 0.000 1.016 26 N HN 0.641 nan 8.380 nan 0.000 0.552 27 H N -3.284 115.786 119.070 0.000 0.000 3.008 27 H HA 0.622 5.178 4.556 -0.000 0.000 0.354 27 H C -1.285 174.097 175.328 0.089 0.000 1.252 27 H CA -1.068 55.003 56.048 0.039 0.000 1.117 27 H CB 0.663 30.436 29.762 0.018 0.000 1.857 27 H HN -0.039 nan 8.280 nan 0.000 0.547 28 F N 2.650 122.585 119.950 -0.025 0.000 2.404 28 F HA 0.470 4.997 4.527 -0.000 0.000 0.354 28 F C -1.017 174.767 175.800 -0.027 0.000 1.122 28 F CA -1.045 56.906 58.000 -0.082 0.000 1.080 28 F CB 1.005 39.982 39.000 -0.039 0.000 1.131 28 F HN 0.480 nan 8.300 nan 0.000 0.471 29 V N 7.632 127.135 119.914 -0.684 0.000 2.405 29 V HA 0.049 4.169 4.120 -0.000 0.000 0.264 29 V C 0.210 175.687 176.094 -1.027 0.000 1.048 29 V CA 0.093 62.036 62.300 -0.595 0.000 0.966 29 V CB 0.732 32.343 31.823 -0.354 0.000 1.015 29 V HN 0.752 nan 8.190 nan 0.000 0.477 30 D N 2.056 122.060 120.400 -0.659 0.000 2.249 30 D HA -0.033 4.606 4.640 -0.000 0.000 0.205 30 D C 1.114 177.293 176.300 -0.201 0.000 0.962 30 D CA 0.556 54.288 54.000 -0.446 0.000 0.860 30 D CB 0.315 41.054 40.800 -0.100 0.000 0.955 30 D HN 0.842 nan 8.370 nan 0.000 0.505 31 E N -0.043 120.073 120.200 -0.140 0.000 2.312 31 E HA 0.066 4.416 4.350 -0.000 0.000 0.259 31 E C -0.902 175.712 176.600 0.023 0.000 1.122 31 E CA -0.698 55.692 56.400 -0.018 0.000 0.922 31 E CB 0.737 30.438 29.700 0.002 0.000 1.109 31 E HN -0.007 nan 8.360 nan 0.000 0.442 32 Y N 1.555 121.829 120.300 -0.043 0.000 2.712 32 Y HA 0.276 4.826 4.550 -0.000 0.000 0.328 32 Y C -1.504 174.388 175.900 -0.013 0.000 0.995 32 Y CA -1.709 56.375 58.100 -0.027 0.000 1.283 32 Y CB 0.511 38.968 38.460 -0.005 0.000 1.092 32 Y HN 0.427 nan 8.280 nan 0.000 0.519 33 D N 7.918 128.478 120.400 0.265 0.000 2.460 33 D HA 0.307 4.947 4.640 -0.000 0.000 0.232 33 D C -2.616 173.795 176.300 0.185 0.000 1.079 33 D CA -1.597 52.509 54.000 0.176 0.000 0.864 33 D CB 1.505 42.354 40.800 0.081 0.000 1.048 33 D HN 0.287 nan 8.370 nan 0.000 0.523 34 P HA 0.036 nan 4.420 nan 0.000 0.265 34 P C -0.182 177.155 177.300 0.062 0.000 1.187 34 P CA 0.122 63.337 63.100 0.193 0.000 0.766 34 P CB 0.621 32.429 31.700 0.181 0.000 0.820 35 T N 3.469 118.032 114.554 0.016 0.000 2.875 35 T HA 0.254 4.604 4.350 -0.000 0.000 0.284 35 T C 1.456 176.048 174.700 -0.180 0.000 0.995 35 T CA -0.431 61.639 62.100 -0.049 0.000 1.060 35 T CB 0.635 69.490 68.868 -0.022 0.000 0.967 35 T HN 0.143 nan 8.240 nan 0.000 0.476 36 I N 1.049 121.483 120.570 -0.226 0.000 2.405 36 I HA 0.264 4.434 4.170 -0.000 0.000 0.236 36 I C 0.906 176.914 176.117 -0.181 0.000 1.071 36 I CA 0.908 61.979 61.300 -0.382 0.000 1.398 36 I CB -0.457 37.377 38.000 -0.276 0.000 1.162 36 I HN 0.697 nan 8.210 nan 0.000 0.432 37 E N 0.759 120.905 120.200 -0.090 0.000 2.683 37 E HA 0.194 4.544 4.350 -0.000 0.000 0.339 37 E C -1.909 174.671 176.600 -0.034 0.000 0.921 37 E CA -0.284 56.095 56.400 -0.034 0.000 0.786 37 E CB 1.261 30.971 29.700 0.017 0.000 1.363 37 E HN 0.098 nan 8.360 nan 0.000 0.401 38 D N 1.561 121.945 120.400 -0.027 0.000 2.433 38 D HA 0.365 5.005 4.640 -0.000 0.000 0.236 38 D C -0.999 175.250 176.300 -0.085 0.000 1.026 38 D CA -0.459 53.491 54.000 -0.083 0.000 0.884 38 D CB 2.192 42.942 40.800 -0.084 0.000 1.384 38 D HN 0.211 nan 8.370 nan 0.000 0.477 39 S N 0.644 116.217 115.700 -0.210 0.000 2.503 39 S HA 0.662 5.132 4.470 -0.000 0.000 0.301 39 S C -1.592 172.806 174.600 -0.337 0.000 1.087 39 S CA -0.528 57.589 58.200 -0.139 0.000 1.042 39 S CB 0.435 63.585 63.200 -0.083 0.000 1.043 39 S HN 0.308 nan 8.310 nan 0.000 0.489 40 Y N 1.927 122.210 120.300 -0.029 0.000 2.442 40 Y HA 0.597 5.147 4.550 -0.000 0.000 0.344 40 Y C 0.198 176.078 175.900 -0.032 0.000 0.976 40 Y CA -0.878 57.201 58.100 -0.036 0.000 1.040 40 Y CB 1.813 40.237 38.460 -0.059 0.000 1.228 40 Y HN 0.681 nan 8.280 nan 0.000 0.451 41 R N 3.128 123.694 120.500 0.110 0.000 2.575 41 R HA 0.688 5.028 4.340 -0.000 0.000 0.293 41 R C -1.920 174.411 176.300 0.051 0.000 0.983 41 R CA -0.859 55.277 56.100 0.061 0.000 0.887 41 R CB 1.703 32.020 30.300 0.028 0.000 1.184 41 R HN 0.810 nan 8.270 nan 0.000 0.445 42 K N 2.726 123.148 120.400 0.036 0.000 2.550 42 K HA 0.111 4.431 4.320 -0.000 0.000 0.252 42 K C -1.732 174.882 176.600 0.023 0.000 0.943 42 K CA -0.628 55.674 56.287 0.024 0.000 0.806 42 K CB 2.149 34.655 32.500 0.010 0.000 1.289 42 K HN 0.641 nan 8.250 nan 0.000 0.435 43 Q N 3.585 123.396 119.800 0.019 0.000 2.279 43 Q HA 0.445 4.785 4.340 -0.000 0.000 0.256 43 Q C -0.928 175.079 176.000 0.012 0.000 0.937 43 Q CA -0.608 55.205 55.803 0.017 0.000 0.933 43 Q CB 1.045 29.791 28.738 0.012 0.000 1.189 43 Q HN 0.464 nan 8.270 nan 0.000 0.417 44 V N 0.837 120.753 119.914 0.004 0.000 3.049 44 V HA 0.641 4.761 4.120 -0.000 0.000 0.309 44 V C -0.791 175.274 176.094 -0.048 0.000 1.148 44 V CA -1.048 61.243 62.300 -0.013 0.000 0.990 44 V CB 1.913 33.730 31.823 -0.009 0.000 1.039 44 V HN 0.482 nan 8.190 nan 0.000 0.430 45 V N 3.968 123.848 119.914 -0.056 0.000 2.383 45 V HA 0.544 4.663 4.120 -0.000 0.000 0.275 45 V C -0.117 175.874 176.094 -0.171 0.000 1.036 45 V CA -0.105 62.149 62.300 -0.078 0.000 0.889 45 V CB 0.925 32.726 31.823 -0.037 0.000 0.985 45 V HN 0.739 nan 8.190 nan 0.000 0.459 46 I N 3.997 124.435 120.570 -0.220 0.000 2.447 46 I HA 0.423 4.593 4.170 -0.000 0.000 0.287 46 I C -0.268 175.746 176.117 -0.171 0.000 1.023 46 I CA -0.586 60.513 61.300 -0.336 0.000 1.083 46 I CB 1.758 39.423 38.000 -0.560 0.000 1.245 46 I HN 0.596 nan 8.210 nan 0.000 0.434 47 D N 5.501 125.833 120.400 -0.114 0.000 2.686 47 D HA -0.204 4.436 4.640 -0.000 0.000 0.235 47 D C 1.163 177.440 176.300 -0.037 0.000 1.160 47 D CA 1.485 55.452 54.000 -0.055 0.000 0.645 47 D CB -0.904 39.867 40.800 -0.049 0.000 1.039 47 D HN 1.175 nan 8.370 nan 0.000 0.423 48 G N 0.173 108.953 108.800 -0.034 0.000 2.212 48 G HA2 -0.375 3.584 3.960 -0.000 0.000 0.266 48 G HA3 -0.375 3.584 3.960 -0.000 0.000 0.266 48 G C 0.135 175.025 174.900 -0.016 0.000 0.978 48 G CA 0.695 45.784 45.100 -0.019 0.000 0.632 48 G HN 0.642 nan 8.290 nan 0.000 0.537 49 E N 1.260 121.447 120.200 -0.023 0.000 2.134 49 E HA 0.513 4.863 4.350 -0.000 0.000 0.278 49 E C -0.217 176.381 176.600 -0.004 0.000 0.959 49 E CA -0.349 56.051 56.400 -0.001 0.000 0.783 49 E CB 0.558 30.274 29.700 0.026 0.000 1.095 49 E HN 0.105 nan 8.360 nan 0.000 0.399 50 T N 4.408 118.965 114.554 0.005 0.000 2.814 50 T HA 0.267 4.617 4.350 -0.000 0.000 0.297 50 T C -0.164 174.555 174.700 0.031 0.000 0.956 50 T CA -0.403 61.700 62.100 0.006 0.000 1.123 50 T CB -0.361 68.508 68.868 0.003 0.000 0.902 50 T HN 0.570 nan 8.240 nan 0.000 0.528 51 C N 2.947 122.273 119.300 0.043 0.000 3.171 51 C HA 0.844 5.304 4.460 -0.000 0.000 0.308 51 C C -0.856 174.182 174.990 0.079 0.000 1.334 51 C CA -1.411 57.665 59.018 0.097 0.000 1.473 51 C CB 0.445 28.356 27.740 0.286 0.000 1.866 51 C HN 0.746 nan 8.230 nan 0.000 0.465 52 L N 1.705 122.979 121.223 0.085 0.000 2.287 52 L HA 0.664 5.004 4.340 -0.000 0.000 0.287 52 L C -0.618 176.317 176.870 0.108 0.000 1.022 52 L CA -0.598 54.280 54.840 0.063 0.000 0.814 52 L CB 0.769 42.842 42.059 0.025 0.000 1.217 52 L HN 0.735 nan 8.230 nan 0.000 0.420 53 L N 4.931 126.209 121.223 0.091 0.000 2.265 53 L HA 0.388 4.728 4.340 -0.000 0.000 0.288 53 L C -0.209 176.705 176.870 0.072 0.000 1.058 53 L CA -0.280 54.621 54.840 0.101 0.000 0.809 53 L CB 1.009 43.107 42.059 0.064 0.000 1.179 53 L HN 0.601 nan 8.230 nan 0.000 0.429 54 D N 5.803 126.249 120.400 0.076 0.000 2.392 54 D HA 0.412 5.052 4.640 -0.000 0.000 0.228 54 D C -0.792 175.545 176.300 0.063 0.000 1.074 54 D CA -0.335 53.700 54.000 0.057 0.000 0.838 54 D CB 1.255 42.077 40.800 0.037 0.000 1.067 54 D HN 0.356 nan 8.370 nan 0.000 0.511 55 I N 4.021 124.640 120.570 0.082 0.000 2.406 55 I HA 0.228 4.398 4.170 -0.000 0.000 0.290 55 I C -0.457 175.725 176.117 0.107 0.000 0.999 55 I CA -1.063 60.293 61.300 0.094 0.000 1.124 55 I CB 2.138 40.195 38.000 0.095 0.000 1.289 55 I HN 0.230 nan 8.210 nan 0.000 0.441 56 L N 6.276 127.527 121.223 0.046 0.000 2.272 56 L HA 0.417 4.757 4.340 -0.000 0.000 0.289 56 L C -0.524 176.343 176.870 -0.005 0.000 1.032 56 L CA 0.032 54.881 54.840 0.015 0.000 0.810 56 L CB 1.026 43.061 42.059 -0.040 0.000 1.205 56 L HN 0.443 nan 8.230 nan 0.000 0.422 57 D N 3.128 123.558 120.400 0.051 0.000 2.359 57 D HA 0.323 4.963 4.640 -0.000 0.000 0.230 57 D C -0.169 176.106 176.300 -0.040 0.000 1.118 57 D CA -0.104 53.917 54.000 0.035 0.000 0.844 57 D CB 0.896 41.790 40.800 0.156 0.000 1.059 57 D HN 0.658 nan 8.370 nan 0.000 0.493 58 T N 0.415 114.898 114.554 -0.119 0.000 2.897 58 T HA 0.757 5.107 4.350 -0.000 0.000 0.278 58 T C 0.262 174.943 174.700 -0.032 0.000 0.981 58 T CA -0.982 61.034 62.100 -0.140 0.000 0.973 58 T CB 1.376 70.005 68.868 -0.398 0.000 1.092 58 T HN 0.339 nan 8.240 nan 0.000 0.543 59 A N -0.059 122.781 122.820 0.034 0.000 2.363 59 A HA 0.631 4.951 4.320 -0.000 0.000 0.270 59 A C 1.339 179.021 177.584 0.164 0.000 1.121 59 A CA -0.277 51.794 52.037 0.058 0.000 0.800 59 A CB 0.092 19.084 19.000 -0.012 0.000 1.052 59 A HN 1.157 nan 8.150 nan 0.000 0.493 60 G N 0.526 109.417 108.800 0.152 0.000 2.744 60 G HA2 0.071 4.031 3.960 -0.000 0.000 0.211 60 G HA3 0.071 4.031 3.960 -0.000 0.000 0.211 60 G C 0.482 175.535 174.900 0.253 0.000 1.146 60 G CA -0.057 45.165 45.100 0.204 0.000 0.787 60 G HN 0.636 nan 8.290 nan 0.000 0.534 61 Q N 1.095 121.050 119.800 0.258 0.000 2.244 61 Q HA 0.075 4.415 4.340 -0.000 0.000 0.278 61 Q C 0.955 177.131 176.000 0.294 0.000 1.093 61 Q CA 0.185 56.160 55.803 0.286 0.000 0.916 61 Q CB 0.953 29.905 28.738 0.356 0.000 1.159 61 Q HN 0.560 nan 8.270 nan 0.000 0.384 62 E N 2.156 122.474 120.200 0.196 0.000 2.267 62 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 62 E C 0.844 177.493 176.600 0.081 0.000 0.998 62 E CA 0.867 57.348 56.400 0.134 0.000 0.830 62 E CB 0.301 30.050 29.700 0.081 0.000 0.751 62 E HN 0.515 nan 8.360 nan 0.000 0.491 63 E N -0.066 120.158 120.200 0.040 0.000 2.219 63 E HA -0.183 4.167 4.350 -0.000 0.000 0.198 63 E C 0.669 177.100 176.600 -0.282 0.000 0.998 63 E CA 1.081 57.381 56.400 -0.167 0.000 0.818 63 E CB -0.168 29.346 29.700 -0.310 0.000 0.741 63 E HN 0.466 nan 8.360 nan 0.000 0.477 64 Y N -0.400 119.944 120.300 0.074 0.000 2.571 64 Y HA 0.141 4.691 4.550 -0.000 0.000 0.275 64 Y C 1.816 177.769 175.900 0.088 0.000 1.179 64 Y CA 0.152 58.302 58.100 0.084 0.000 1.242 64 Y CB 0.034 38.560 38.460 0.110 0.000 1.126 64 Y HN 0.029 nan 8.280 nan 0.000 0.524 65 S N -0.312 115.479 115.700 0.152 0.000 2.440 65 S HA -0.269 4.201 4.470 -0.000 0.000 0.238 65 S C 2.208 176.831 174.600 0.038 0.000 1.010 65 S CA 0.969 59.224 58.200 0.092 0.000 0.972 65 S CB -0.364 62.849 63.200 0.023 0.000 0.774 65 S HN 0.419 nan 8.310 nan 0.000 0.501 66 A N 1.782 124.625 122.820 0.037 0.000 2.019 66 A HA 0.145 4.465 4.320 -0.000 0.000 0.219 66 A C 2.212 179.800 177.584 0.008 0.000 1.164 66 A CA 1.414 53.456 52.037 0.008 0.000 0.644 66 A CB -0.726 18.280 19.000 0.009 0.000 0.805 66 A HN 0.641 nan 8.150 nan 0.000 0.449 67 M N -1.184 118.456 119.600 0.066 0.000 2.619 67 M HA 0.013 4.493 4.480 -0.000 0.000 0.251 67 M C 1.985 178.205 176.300 -0.134 0.000 1.106 67 M CA 0.476 55.816 55.300 0.066 0.000 1.086 67 M CB -0.091 32.634 32.600 0.209 0.000 1.465 67 M HN 0.335 nan 8.290 nan 0.000 0.506 68 R N 0.599 120.939 120.500 -0.267 0.000 2.081 68 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 68 R C 1.982 177.819 176.300 -0.771 0.000 1.131 68 R CA 1.534 57.129 56.100 -0.841 0.000 0.960 68 R CB -0.599 29.490 30.300 -0.352 0.000 0.856 68 R HN 0.418 nan 8.270 nan 0.000 0.436 69 D N 0.674 120.867 120.400 -0.345 0.000 2.158 69 D HA -0.225 4.415 4.640 -0.000 0.000 0.197 69 D C 1.903 178.102 176.300 -0.169 0.000 0.995 69 D CA 1.448 55.318 54.000 -0.216 0.000 0.846 69 D CB 0.215 40.942 40.800 -0.121 0.000 0.941 69 D HN 0.098 nan 8.370 nan 0.000 0.456 70 Q N 0.091 119.803 119.800 -0.146 0.000 2.020 70 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 70 Q C 2.289 178.321 176.000 0.054 0.000 0.982 70 Q CA 2.016 57.803 55.803 -0.026 0.000 0.838 70 Q CB -1.001 27.751 28.738 0.024 0.000 0.899 70 Q HN 0.591 nan 8.270 nan 0.000 0.423 71 Y N -1.306 119.062 120.300 0.112 0.000 2.314 71 Y HA 0.145 4.694 4.550 -0.000 0.000 0.293 71 Y C 1.839 177.885 175.900 0.243 0.000 1.129 71 Y CA 0.891 59.080 58.100 0.148 0.000 1.201 71 Y CB -0.840 37.708 38.460 0.148 0.000 0.999 71 Y HN 0.050 nan 8.280 nan 0.000 0.541 72 M N 0.372 120.127 119.600 0.257 0.000 2.279 72 M HA -0.110 4.370 4.480 -0.000 0.000 0.264 72 M C 2.144 178.622 176.300 0.297 0.000 1.062 72 M CA 1.559 57.069 55.300 0.350 0.000 1.099 72 M CB -0.279 32.295 32.600 -0.044 0.000 1.394 72 M HN 0.236 nan 8.290 nan 0.000 0.426 73 R N -0.483 120.113 120.500 0.160 0.000 2.066 73 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 73 R C 2.109 178.507 176.300 0.163 0.000 1.131 73 R CA 1.766 57.943 56.100 0.129 0.000 0.955 73 R CB -0.565 29.776 30.300 0.068 0.000 0.851 73 R HN 0.330 nan 8.270 nan 0.000 0.432 74 T N -0.048 114.610 114.554 0.173 0.000 2.978 74 T HA 0.039 4.389 4.350 -0.000 0.000 0.262 74 T C 1.059 175.826 174.700 0.112 0.000 1.063 74 T CA 0.763 62.941 62.100 0.129 0.000 1.140 74 T CB -0.114 68.822 68.868 0.112 0.000 0.886 74 T HN 0.350 nan 8.240 nan 0.000 0.470 75 G N 0.870 109.754 108.800 0.140 0.000 2.491 75 G HA2 0.180 4.140 3.960 -0.000 0.000 0.238 75 G HA3 0.180 4.140 3.960 -0.000 0.000 0.238 75 G C 0.254 175.100 174.900 -0.090 0.000 1.277 75 G CA -0.352 44.685 45.100 -0.105 0.000 0.851 75 G HN 0.380 nan 8.290 nan 0.000 0.573 76 E N 0.574 120.683 120.200 -0.152 0.000 2.307 76 E HA 0.201 4.551 4.350 -0.000 0.000 0.195 76 E C 1.182 177.752 176.600 -0.050 0.000 0.975 76 E CA 0.452 56.846 56.400 -0.010 0.000 0.878 76 E CB 0.691 30.422 29.700 0.052 0.000 0.845 76 E HN 0.555 nan 8.360 nan 0.000 0.488 77 G N 0.363 108.981 108.800 -0.304 0.000 2.706 77 G HA2 0.526 4.486 3.960 -0.000 0.000 0.297 77 G HA3 0.526 4.486 3.960 -0.000 0.000 0.297 77 G C -1.576 173.025 174.900 -0.498 0.000 1.403 77 G CA -0.681 44.299 45.100 -0.200 0.000 0.954 77 G HN -0.056 nan 8.290 nan 0.000 0.500 78 F N 0.546 120.506 119.950 0.017 0.000 2.518 78 F HA 0.495 5.022 4.527 -0.000 0.000 0.323 78 F C -0.161 175.619 175.800 -0.032 0.000 1.129 78 F CA -0.858 57.146 58.000 0.006 0.000 0.920 78 F CB 2.499 41.515 39.000 0.028 0.000 1.160 78 F HN 0.284 nan 8.300 nan 0.000 0.440 79 L N 4.135 125.386 121.223 0.047 0.000 2.268 79 L HA 0.420 4.760 4.340 -0.000 0.000 0.289 79 L C -0.841 176.026 176.870 -0.005 0.000 1.064 79 L CA -0.031 54.770 54.840 -0.064 0.000 0.824 79 L CB 0.159 42.056 42.059 -0.270 0.000 1.202 79 L HN 0.708 nan 8.230 nan 0.000 0.433 80 C N 5.014 124.342 119.300 0.047 0.000 2.200 80 C HA 0.490 4.950 4.460 -0.000 0.000 0.328 80 C C 0.213 175.249 174.990 0.076 0.000 1.148 80 C CA -1.015 58.041 59.018 0.062 0.000 1.624 80 C CB -0.277 27.543 27.740 0.133 0.000 2.167 80 C HN 0.487 nan 8.230 nan 0.000 0.484 81 V N 5.403 125.311 119.914 -0.011 0.000 2.427 81 V HA 0.616 4.736 4.120 -0.000 0.000 0.286 81 V C -0.075 176.071 176.094 0.087 0.000 1.034 81 V CA -0.338 61.948 62.300 -0.023 0.000 0.893 81 V CB 0.804 32.562 31.823 -0.108 0.000 0.982 81 V HN 0.744 nan 8.190 nan 0.000 0.452 82 F N 2.381 122.373 119.950 0.069 0.000 2.618 82 F HA 0.995 5.521 4.527 -0.000 0.000 0.332 82 F C -0.016 175.839 175.800 0.092 0.000 1.061 82 F CA -1.504 56.560 58.000 0.106 0.000 0.974 82 F CB 1.509 40.648 39.000 0.231 0.000 1.310 82 F HN 0.551 nan 8.300 nan 0.000 0.491 83 A N 1.480 124.400 122.820 0.166 0.000 2.317 83 A HA 0.579 4.898 4.320 -0.000 0.000 0.327 83 A C 0.575 178.272 177.584 0.189 0.000 1.178 83 A CA -0.571 51.484 52.037 0.030 0.000 0.817 83 A CB 0.304 19.340 19.000 0.061 0.000 1.189 83 A HN 1.073 nan 8.150 nan 0.000 0.489 84 I N 0.520 121.122 120.570 0.053 0.000 2.916 84 I HA -0.093 4.077 4.170 -0.000 0.000 0.267 84 I C 1.050 177.238 176.117 0.118 0.000 1.263 84 I CA 1.497 62.892 61.300 0.158 0.000 1.471 84 I CB -0.377 37.665 38.000 0.071 0.000 1.089 84 I HN 0.545 nan 8.210 nan 0.000 0.468 85 N N 0.596 119.353 118.700 0.095 0.000 2.273 85 N HA 0.053 4.793 4.740 -0.000 0.000 0.231 85 N C -0.298 175.271 175.510 0.099 0.000 1.134 85 N CA -0.066 53.029 53.050 0.076 0.000 0.856 85 N CB -0.329 38.189 38.487 0.052 0.000 1.068 85 N HN 0.380 nan 8.380 nan 0.000 0.510 86 N N 0.109 118.897 118.700 0.147 0.000 2.675 86 N HA 0.170 4.910 4.740 -0.000 0.000 0.254 86 N C -0.036 175.588 175.510 0.190 0.000 1.224 86 N CA -0.113 53.032 53.050 0.158 0.000 0.777 86 N CB 1.020 39.607 38.487 0.167 0.000 1.256 86 N HN -0.120 nan 8.380 nan 0.000 0.531 87 T N 0.985 115.620 114.554 0.135 0.000 2.720 87 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 87 T C 1.598 176.399 174.700 0.169 0.000 1.037 87 T CA 1.458 63.638 62.100 0.133 0.000 1.144 87 T CB 0.142 69.058 68.868 0.079 0.000 0.864 87 T HN 0.354 nan 8.240 nan 0.000 0.444 88 K N 1.798 122.281 120.400 0.138 0.000 2.063 88 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 88 K C 2.462 179.157 176.600 0.159 0.000 1.048 88 K CA 1.965 58.328 56.287 0.128 0.000 0.928 88 K CB -0.730 31.835 32.500 0.109 0.000 0.713 88 K HN 0.421 nan 8.250 nan 0.000 0.442 89 S N -0.501 115.320 115.700 0.202 0.000 2.399 89 S HA -0.159 4.311 4.470 -0.000 0.000 0.231 89 S C 2.036 176.792 174.600 0.260 0.000 1.022 89 S CA 0.993 59.339 58.200 0.243 0.000 0.983 89 S CB -0.789 62.571 63.200 0.266 0.000 0.803 89 S HN 0.376 nan 8.310 nan 0.000 0.480 90 F N 2.781 122.755 119.950 0.040 0.000 2.146 90 F HA 0.077 4.604 4.527 -0.000 0.000 0.298 90 F C 2.212 177.932 175.800 -0.134 0.000 1.096 90 F CA 1.607 59.446 58.000 -0.267 0.000 1.275 90 F CB -0.460 38.210 39.000 -0.551 0.000 1.008 90 F HN 0.237 nan 8.300 nan 0.000 0.480 91 E N -0.267 119.878 120.200 -0.091 0.000 2.204 91 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 91 E C 1.548 178.114 176.600 -0.055 0.000 0.989 91 E CA 1.188 57.505 56.400 -0.139 0.000 0.824 91 E CB -0.251 29.445 29.700 -0.006 0.000 0.756 91 E HN 0.418 nan 8.360 nan 0.000 0.477 92 D N 0.650 121.085 120.400 0.058 0.000 2.264 92 D HA -0.096 4.543 4.640 -0.000 0.000 0.208 92 D C 1.781 178.250 176.300 0.282 0.000 0.966 92 D CA 0.436 54.543 54.000 0.178 0.000 0.864 92 D CB -0.004 40.985 40.800 0.315 0.000 0.933 92 D HN 0.130 nan 8.370 nan 0.000 0.499 93 I N 0.595 121.264 120.570 0.164 0.000 2.194 93 I HA -0.293 3.877 4.170 -0.000 0.000 0.246 93 I C 2.229 178.485 176.117 0.231 0.000 1.093 93 I CA 1.322 62.752 61.300 0.216 0.000 1.355 93 I CB -0.960 37.068 38.000 0.045 0.000 1.046 93 I HN 0.140 nan 8.210 nan 0.000 0.413 94 H N 1.535 120.630 119.070 0.041 0.000 2.353 94 H HA -0.243 4.313 4.556 -0.000 0.000 0.298 94 H C 2.350 177.673 175.328 -0.008 0.000 1.103 94 H CA 2.380 58.456 56.048 0.047 0.000 1.293 94 H CB -0.109 29.655 29.762 0.005 0.000 1.372 94 H HN 0.540 nan 8.280 nan 0.000 0.501 95 Q N -1.145 118.640 119.800 -0.025 0.000 2.124 95 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 95 Q C 1.571 177.416 176.000 -0.259 0.000 0.977 95 Q CA 1.670 57.362 55.803 -0.186 0.000 0.850 95 Q CB -0.536 28.067 28.738 -0.225 0.000 0.901 95 Q HN 0.558 nan 8.270 nan 0.000 0.429 96 Y N 0.792 121.051 120.300 -0.069 0.000 2.200 96 Y HA -0.112 4.438 4.550 -0.000 0.000 0.290 96 Y C 2.686 178.481 175.900 -0.176 0.000 1.137 96 Y CA 1.357 59.415 58.100 -0.070 0.000 1.163 96 Y CB -0.201 38.264 38.460 0.007 0.000 0.988 96 Y HN 0.136 nan 8.280 nan 0.000 0.518 97 R N 0.903 121.352 120.500 -0.085 0.000 2.080 97 R HA -0.158 4.182 4.340 -0.000 0.000 0.236 97 R C 1.950 178.040 176.300 -0.350 0.000 1.137 97 R CA 1.867 57.781 56.100 -0.310 0.000 0.943 97 R CB -0.435 29.545 30.300 -0.533 0.000 0.846 97 R HN 0.111 nan 8.270 nan 0.000 0.431 98 E N 0.570 120.540 120.200 -0.383 0.000 2.085 98 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 98 E C 1.895 178.350 176.600 -0.243 0.000 0.994 98 E CA 1.568 57.763 56.400 -0.341 0.000 0.801 98 E CB -0.291 29.195 29.700 -0.357 0.000 0.743 98 E HN 0.594 nan 8.360 nan 0.000 0.453 99 Q N 0.212 119.878 119.800 -0.224 0.000 2.016 99 Q HA -0.108 4.232 4.340 -0.000 0.000 0.200 99 Q C 2.406 178.279 176.000 -0.212 0.000 0.978 99 Q CA 1.162 56.848 55.803 -0.194 0.000 0.833 99 Q CB -0.129 28.498 28.738 -0.183 0.000 0.895 99 Q HN 0.233 nan 8.270 nan 0.000 0.427 100 I N 0.874 121.282 120.570 -0.271 0.000 2.194 100 I HA -0.353 3.817 4.170 -0.000 0.000 0.246 100 I C 2.632 178.587 176.117 -0.270 0.000 1.093 100 I CA 1.430 62.499 61.300 -0.385 0.000 1.355 100 I CB -0.377 37.247 38.000 -0.626 0.000 1.046 100 I HN 0.242 nan 8.210 nan 0.000 0.413 101 K N 0.948 121.204 120.400 -0.240 0.000 2.026 101 K HA -0.181 4.138 4.320 -0.000 0.000 0.208 101 K C 2.349 178.874 176.600 -0.125 0.000 1.048 101 K CA 1.408 57.588 56.287 -0.177 0.000 0.929 101 K CB -0.005 32.382 32.500 -0.190 0.000 0.713 101 K HN 0.273 nan 8.250 nan 0.000 0.439 102 R N 0.109 120.531 120.500 -0.129 0.000 2.082 102 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 102 R C 2.358 178.612 176.300 -0.077 0.000 1.136 102 R CA 1.639 57.683 56.100 -0.094 0.000 0.935 102 R CB -0.695 29.546 30.300 -0.098 0.000 0.842 102 R HN 0.039 nan 8.270 nan 0.000 0.430 103 V N 2.007 121.865 119.914 -0.093 0.000 2.332 103 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 103 V C 1.735 177.810 176.094 -0.030 0.000 1.055 103 V CA 1.681 63.942 62.300 -0.065 0.000 1.038 103 V CB -0.335 31.440 31.823 -0.080 0.000 0.651 103 V HN 0.276 nan 8.190 nan 0.000 0.450 104 K N -0.051 120.328 120.400 -0.034 0.000 2.476 104 K HA 0.056 4.376 4.320 -0.000 0.000 0.196 104 K C 0.626 177.233 176.600 0.011 0.000 1.025 104 K CA 0.290 56.584 56.287 0.013 0.000 1.138 104 K CB -0.740 31.779 32.500 0.030 0.000 0.860 104 K HN 0.538 nan 8.250 nan 0.000 0.515 105 D N 1.350 121.743 120.400 -0.012 0.000 2.713 105 D HA -0.188 4.452 4.640 -0.000 0.000 0.231 105 D C -1.043 175.258 176.300 0.003 0.000 1.173 105 D CA 0.753 54.748 54.000 -0.009 0.000 0.628 105 D CB -0.746 40.055 40.800 0.002 0.000 1.033 105 D HN 0.178 nan 8.370 nan 0.000 0.419 106 S N -0.645 115.051 115.700 -0.007 0.000 2.536 106 S HA 0.346 4.816 4.470 -0.000 0.000 0.271 106 S C -0.127 174.462 174.600 -0.019 0.000 1.134 106 S CA -0.707 57.499 58.200 0.009 0.000 0.897 106 S CB 1.854 65.084 63.200 0.049 0.000 1.094 106 S HN 0.029 nan 8.310 nan 0.000 0.473 107 D N 1.579 121.977 120.400 -0.004 0.000 2.340 107 D HA 0.180 4.820 4.640 -0.000 0.000 0.220 107 D C -0.533 175.760 176.300 -0.011 0.000 1.039 107 D CA 0.442 54.433 54.000 -0.015 0.000 0.866 107 D CB 0.316 41.120 40.800 0.008 0.000 0.913 107 D HN 0.501 nan 8.370 nan 0.000 0.523 108 D N 0.522 120.922 120.400 0.000 0.000 2.502 108 D HA 0.148 4.788 4.640 -0.000 0.000 0.301 108 D C -0.990 175.233 176.300 -0.127 0.000 1.202 108 D CA -0.252 53.740 54.000 -0.014 0.000 0.878 108 D CB 0.854 41.703 40.800 0.082 0.000 1.062 108 D HN -0.207 nan 8.370 nan 0.000 0.499 109 V N 2.805 122.641 119.914 -0.129 0.000 2.459 109 V HA 0.382 4.502 4.120 -0.000 0.000 0.295 109 V C -2.111 173.923 176.094 -0.100 0.000 1.029 109 V CA -1.906 60.316 62.300 -0.131 0.000 0.874 109 V CB 1.877 33.685 31.823 -0.025 0.000 0.985 109 V HN 0.214 nan 8.190 nan 0.000 0.438 110 P HA 0.264 nan 4.420 nan 0.000 0.262 110 P C -0.560 176.793 177.300 0.087 0.000 1.199 110 P CA 0.495 63.577 63.100 -0.031 0.000 0.763 110 P CB 0.259 31.953 31.700 -0.010 0.000 0.790 111 M N 2.293 121.936 119.600 0.073 0.000 2.520 111 M HA 0.444 4.924 4.480 -0.000 0.000 0.283 111 M C -1.489 174.865 176.300 0.090 0.000 1.237 111 M CA -0.914 54.452 55.300 0.110 0.000 0.885 111 M CB 2.810 35.465 32.600 0.091 0.000 1.727 111 M HN -0.108 nan 8.290 nan 0.000 0.468 112 V N 2.708 122.674 119.914 0.085 0.000 2.638 112 V HA 0.464 4.584 4.120 -0.000 0.000 0.306 112 V C -1.169 174.998 176.094 0.121 0.000 1.052 112 V CA -0.829 61.517 62.300 0.077 0.000 0.885 112 V CB 2.081 33.900 31.823 -0.007 0.000 0.999 112 V HN 0.693 nan 8.190 nan 0.000 0.424 113 L N 6.061 127.414 121.223 0.216 0.000 2.290 113 L HA 0.647 4.987 4.340 -0.000 0.000 0.284 113 L C -0.485 176.565 176.870 0.299 0.000 1.078 113 L CA 0.430 55.475 54.840 0.342 0.000 0.815 113 L CB 1.337 43.687 42.059 0.485 0.000 1.162 113 L HN 0.469 nan 8.230 nan 0.000 0.435 114 V N 4.720 124.750 119.914 0.193 0.000 2.444 114 V HA 0.588 4.708 4.120 -0.000 0.000 0.294 114 V C 0.461 176.366 176.094 -0.315 0.000 1.022 114 V CA -0.468 61.784 62.300 -0.081 0.000 0.850 114 V CB 1.514 33.222 31.823 -0.190 0.000 0.992 114 V HN 0.890 nan 8.190 nan 0.000 0.426 115 G N 3.043 111.580 108.800 -0.438 0.000 2.504 115 G HA2 0.397 4.357 3.960 -0.000 0.000 0.326 115 G HA3 0.397 4.357 3.960 -0.000 0.000 0.326 115 G C -0.374 174.220 174.900 -0.511 0.000 1.073 115 G CA -0.301 44.260 45.100 -0.898 0.000 1.030 115 G HN 0.603 nan 8.290 nan 0.000 0.448 116 N N 1.231 119.645 118.700 -0.476 0.000 2.458 116 N HA 0.315 5.055 4.740 -0.000 0.000 0.271 116 N C 0.686 176.090 175.510 -0.176 0.000 1.210 116 N CA -0.529 52.365 53.050 -0.260 0.000 0.978 116 N CB 0.555 38.923 38.487 -0.198 0.000 1.206 116 N HN 0.490 nan 8.380 nan 0.000 0.536 117 K N -0.535 119.791 120.400 -0.123 0.000 3.251 117 K HA -0.172 4.148 4.320 -0.000 0.000 0.282 117 K C 0.682 177.232 176.600 -0.084 0.000 1.201 117 K CA 0.787 57.022 56.287 -0.085 0.000 0.827 117 K CB -2.653 29.820 32.500 -0.045 0.000 1.286 117 K HN 0.699 nan 8.250 nan 0.000 0.503 118 C N -0.613 118.624 119.300 -0.105 0.000 2.511 118 C HA -0.008 4.452 4.460 -0.000 0.000 0.277 118 C C 1.927 176.870 174.990 -0.078 0.000 1.451 118 C CA 0.521 59.487 59.018 -0.085 0.000 1.735 118 C CB -0.617 27.064 27.740 -0.099 0.000 1.704 118 C HN 0.553 nan 8.230 nan 0.000 0.571 119 D N 1.010 121.354 120.400 -0.093 0.000 2.323 119 D HA -0.001 4.639 4.640 -0.000 0.000 0.209 119 D C 0.770 177.031 176.300 -0.065 0.000 0.973 119 D CA 0.308 54.253 54.000 -0.092 0.000 0.874 119 D CB -0.150 40.571 40.800 -0.132 0.000 0.930 119 D HN 0.532 nan 8.370 nan 0.000 0.521 120 L N 0.580 121.772 121.223 -0.051 0.000 2.395 120 L HA 0.350 4.690 4.340 -0.000 0.000 0.269 120 L C 1.401 178.260 176.870 -0.018 0.000 1.133 120 L CA -0.430 54.394 54.840 -0.028 0.000 0.812 120 L CB 1.555 43.607 42.059 -0.012 0.000 1.125 120 L HN -0.065 nan 8.230 nan 0.000 0.452 121 A N 2.126 124.940 122.820 -0.011 0.000 2.220 121 A HA 0.258 4.578 4.320 -0.000 0.000 0.211 121 A C 1.436 179.020 177.584 0.000 0.000 1.176 121 A CA 0.590 52.623 52.037 -0.007 0.000 0.834 121 A CB -0.050 18.945 19.000 -0.008 0.000 0.868 121 A HN 0.738 nan 8.150 nan 0.000 0.488 122 A N 0.678 123.502 122.820 0.007 0.000 2.958 122 A HA 0.279 4.599 4.320 -0.000 0.000 0.247 122 A C 0.766 178.360 177.584 0.017 0.000 1.679 122 A CA -0.348 51.697 52.037 0.013 0.000 1.345 122 A CB -0.907 18.105 19.000 0.021 0.000 1.013 122 A HN 0.462 nan 8.150 nan 0.000 0.641 123 R N 0.604 121.110 120.500 0.011 0.000 2.449 123 R HA 0.169 4.509 4.340 -0.000 0.000 0.296 123 R C 0.899 177.202 176.300 0.006 0.000 1.047 123 R CA 1.074 57.182 56.100 0.013 0.000 1.018 123 R CB 0.394 30.697 30.300 0.005 0.000 0.962 123 R HN 0.454 nan 8.270 nan 0.000 0.428 124 T N -0.322 114.239 114.554 0.010 0.000 3.003 124 T HA 0.160 4.510 4.350 -0.000 0.000 0.261 124 T C 0.126 174.793 174.700 -0.055 0.000 1.003 124 T CA -0.278 61.816 62.100 -0.009 0.000 0.917 124 T CB 0.557 69.432 68.868 0.011 0.000 1.084 124 T HN 0.210 nan 8.240 nan 0.000 0.522 125 V N 3.138 123.015 119.914 -0.062 0.000 2.334 125 V HA 0.430 4.550 4.120 -0.000 0.000 0.281 125 V C -0.323 175.685 176.094 -0.143 0.000 1.016 125 V CA -1.021 61.156 62.300 -0.205 0.000 0.832 125 V CB 1.248 32.902 31.823 -0.282 0.000 0.999 125 V HN 0.323 nan 8.190 nan 0.000 0.439 126 E N 2.015 122.110 120.200 -0.175 0.000 2.366 126 E HA 0.183 4.533 4.350 -0.000 0.000 0.266 126 E C 1.301 177.839 176.600 -0.103 0.000 1.051 126 E CA -0.026 56.316 56.400 -0.098 0.000 0.884 126 E CB 1.581 31.230 29.700 -0.086 0.000 1.006 126 E HN 0.557 nan 8.360 nan 0.000 0.417 127 S N 2.387 118.086 115.700 -0.002 0.000 2.372 127 S HA -0.285 4.185 4.470 -0.000 0.000 0.227 127 S C 1.839 176.403 174.600 -0.060 0.000 1.044 127 S CA 2.170 60.414 58.200 0.073 0.000 1.050 127 S CB -0.015 63.273 63.200 0.145 0.000 0.901 127 S HN 0.538 nan 8.310 nan 0.000 0.447 128 R N 0.891 121.355 120.500 -0.059 0.000 2.105 128 R HA -0.078 4.262 4.340 -0.000 0.000 0.239 128 R C 2.326 178.546 176.300 -0.135 0.000 1.135 128 R CA 2.173 58.229 56.100 -0.074 0.000 0.967 128 R CB -0.681 29.590 30.300 -0.049 0.000 0.861 128 R HN 0.565 nan 8.270 nan 0.000 0.442 129 Q N -0.461 119.224 119.800 -0.191 0.000 2.084 129 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 129 Q C 2.178 178.022 176.000 -0.261 0.000 0.978 129 Q CA 1.702 57.368 55.803 -0.228 0.000 0.844 129 Q CB -0.179 28.365 28.738 -0.322 0.000 0.898 129 Q HN 0.534 nan 8.270 nan 0.000 0.426 130 A N 0.898 123.434 122.820 -0.474 0.000 1.929 130 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 130 A C 1.968 179.249 177.584 -0.505 0.000 1.176 130 A CA 1.037 52.741 52.037 -0.554 0.000 0.628 130 A CB -0.325 18.027 19.000 -1.079 0.000 0.816 130 A HN 0.308 nan 8.150 nan 0.000 0.444 131 Q N -0.139 119.414 119.800 -0.412 0.000 2.096 131 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 131 Q C 1.398 177.341 176.000 -0.096 0.000 0.982 131 Q CA 1.627 57.351 55.803 -0.133 0.000 0.850 131 Q CB -0.279 28.449 28.738 -0.017 0.000 0.901 131 Q HN 0.580 nan 8.270 nan 0.000 0.422 132 D N 0.445 120.777 120.400 -0.112 0.000 2.144 132 D HA -0.136 4.504 4.640 -0.000 0.000 0.199 132 D C 1.778 177.988 176.300 -0.150 0.000 0.984 132 D CA 0.644 54.585 54.000 -0.098 0.000 0.834 132 D CB -0.175 40.575 40.800 -0.083 0.000 0.955 132 D HN 0.093 nan 8.370 nan 0.000 0.465 133 L N 0.950 122.066 121.223 -0.178 0.000 2.017 133 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 133 L C 2.103 178.679 176.870 -0.489 0.000 1.073 133 L CA 1.825 56.448 54.840 -0.362 0.000 0.745 133 L CB -0.910 40.959 42.059 -0.316 0.000 0.894 133 L HN -0.014 nan 8.230 nan 0.000 0.432 134 A N -0.371 122.319 122.820 -0.216 0.000 1.902 134 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 134 A C 2.527 180.102 177.584 -0.016 0.000 1.181 134 A CA 1.824 53.837 52.037 -0.039 0.000 0.623 134 A CB -0.687 18.393 19.000 0.133 0.000 0.818 134 A HN 0.532 nan 8.150 nan 0.000 0.443 135 R N 0.445 120.922 120.500 -0.040 0.000 2.091 135 R HA -0.155 4.184 4.340 -0.000 0.000 0.238 135 R C 2.396 178.687 176.300 -0.015 0.000 1.136 135 R CA 2.142 58.237 56.100 -0.008 0.000 0.959 135 R CB -0.357 29.933 30.300 -0.016 0.000 0.856 135 R HN 0.626 nan 8.270 nan 0.000 0.437 136 S N -0.762 114.882 115.700 -0.094 0.000 2.423 136 S HA -0.127 4.343 4.470 -0.000 0.000 0.231 136 S C 1.422 176.075 174.600 0.087 0.000 1.014 136 S CA 0.652 58.817 58.200 -0.058 0.000 0.965 136 S CB -0.273 62.837 63.200 -0.149 0.000 0.785 136 S HN 0.435 nan 8.310 nan 0.000 0.495 137 Y N 1.777 122.099 120.300 0.037 0.000 2.523 137 Y HA 0.389 4.939 4.550 -0.000 0.000 0.279 137 Y C 2.041 177.963 175.900 0.036 0.000 1.139 137 Y CA -0.894 57.230 58.100 0.040 0.000 1.296 137 Y CB -0.909 37.580 38.460 0.047 0.000 1.045 137 Y HN 0.421 nan 8.280 nan 0.000 0.538 138 G N 1.485 110.391 108.800 0.176 0.000 2.198 138 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.257 138 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.257 138 G C 0.128 175.101 174.900 0.121 0.000 1.042 138 G CA 0.519 45.690 45.100 0.119 0.000 0.791 138 G HN 0.508 nan 8.290 nan 0.000 0.502 139 I N -3.602 117.058 120.570 0.151 0.000 3.042 139 I HA 0.860 5.030 4.170 -0.000 0.000 0.310 139 I C -2.662 173.540 176.117 0.142 0.000 1.117 139 I CA -3.400 57.986 61.300 0.143 0.000 1.003 139 I CB 2.097 40.204 38.000 0.178 0.000 1.228 139 I HN -0.122 nan 8.210 nan 0.000 0.443 140 P HA 0.179 nan 4.420 nan 0.000 0.274 140 P C -1.746 175.671 177.300 0.196 0.000 1.231 140 P CA 0.207 63.382 63.100 0.124 0.000 0.790 140 P CB 0.228 31.970 31.700 0.069 0.000 0.951 141 Y N 2.909 123.246 120.300 0.061 0.000 2.335 141 Y HA 0.625 5.175 4.550 -0.000 0.000 0.338 141 Y C -0.984 174.937 175.900 0.034 0.000 0.977 141 Y CA -0.889 57.256 58.100 0.075 0.000 1.114 141 Y CB 0.732 39.251 38.460 0.099 0.000 1.182 141 Y HN 0.205 nan 8.280 nan 0.000 0.463 142 I N 5.899 126.121 120.570 -0.581 0.000 2.533 142 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 142 I C -0.797 174.891 176.117 -0.715 0.000 1.056 142 I CA -0.865 60.106 61.300 -0.548 0.000 1.057 142 I CB 2.197 40.033 38.000 -0.273 0.000 1.240 142 I HN 0.558 nan 8.210 nan 0.000 0.423 143 E N 3.970 123.812 120.200 -0.596 0.000 2.266 143 E HA 0.493 4.843 4.350 -0.000 0.000 0.277 143 E C -0.552 175.884 176.600 -0.274 0.000 1.018 143 E CA -0.387 55.760 56.400 -0.420 0.000 0.840 143 E CB 1.966 31.496 29.700 -0.283 0.000 1.082 143 E HN 0.663 nan 8.360 nan 0.000 0.395 144 T N -1.260 113.150 114.554 -0.240 0.000 2.883 144 T HA 0.532 4.882 4.350 -0.000 0.000 0.296 144 T C -0.570 174.035 174.700 -0.158 0.000 1.117 144 T CA -0.936 61.054 62.100 -0.184 0.000 1.006 144 T CB 1.814 70.577 68.868 -0.176 0.000 1.191 144 T HN 0.228 nan 8.240 nan 0.000 0.508 145 S N -0.289 115.327 115.700 -0.139 0.000 2.779 145 S HA 0.592 5.062 4.470 -0.000 0.000 0.293 145 S C 1.111 175.629 174.600 -0.137 0.000 1.150 145 S CA -0.177 57.936 58.200 -0.145 0.000 1.057 145 S CB 0.730 63.831 63.200 -0.165 0.000 1.021 145 S HN 1.169 nan 8.310 nan 0.000 0.485 146 A N 4.802 127.568 122.820 -0.090 0.000 2.070 146 A HA -0.021 4.299 4.320 -0.000 0.000 0.220 146 A C 1.959 179.462 177.584 -0.135 0.000 1.159 146 A CA 1.586 53.617 52.037 -0.009 0.000 0.656 146 A CB -0.349 18.736 19.000 0.142 0.000 0.800 146 A HN 0.819 nan 8.150 nan 0.000 0.453 147 K N -0.405 119.676 120.400 -0.532 0.000 2.044 147 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 147 K C 1.937 178.223 176.600 -0.523 0.000 1.049 147 K CA 1.778 57.368 56.287 -1.162 0.000 0.945 147 K CB -0.175 31.558 32.500 -1.278 0.000 0.724 147 K HN 0.541 nan 8.250 nan 0.000 0.440 148 T N -2.487 111.873 114.554 -0.323 0.000 3.060 148 T HA 0.216 4.566 4.350 -0.000 0.000 0.249 148 T C 0.692 175.309 174.700 -0.139 0.000 1.079 148 T CA -0.043 61.938 62.100 -0.198 0.000 1.013 148 T CB 0.069 68.841 68.868 -0.160 0.000 0.975 148 T HN 0.353 nan 8.240 nan 0.000 0.518 149 R N -0.298 120.121 120.500 -0.135 0.000 3.653 149 R HA -0.154 4.186 4.340 -0.000 0.000 0.485 149 R C 0.269 176.507 176.300 -0.102 0.000 0.840 149 R CA 0.915 56.955 56.100 -0.101 0.000 1.409 149 R CB -1.840 28.411 30.300 -0.082 0.000 2.089 149 R HN 0.666 nan 8.270 nan 0.000 0.482 150 Q N 0.751 120.484 119.800 -0.110 0.000 2.269 150 Q HA 0.108 4.448 4.340 -0.000 0.000 0.300 150 Q C 1.265 177.196 176.000 -0.116 0.000 1.070 150 Q CA 1.624 57.362 55.803 -0.107 0.000 0.957 150 Q CB 0.283 28.956 28.738 -0.108 0.000 1.131 150 Q HN 0.414 nan 8.270 nan 0.000 0.377 151 G N 2.377 111.107 108.800 -0.116 0.000 2.189 151 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.267 151 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.267 151 G C 0.627 175.453 174.900 -0.122 0.000 0.975 151 G CA 0.385 45.407 45.100 -0.129 0.000 0.644 151 G HN 0.563 nan 8.290 nan 0.000 0.537 152 V N 0.430 120.285 119.914 -0.098 0.000 2.261 152 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 152 V C 2.569 178.651 176.094 -0.019 0.000 1.047 152 V CA 2.817 65.098 62.300 -0.030 0.000 1.015 152 V CB -0.553 31.255 31.823 -0.026 0.000 0.642 152 V HN 0.590 nan 8.190 nan 0.000 0.446 153 E N -0.299 119.788 120.200 -0.189 0.000 2.077 153 E HA -0.268 4.082 4.350 -0.000 0.000 0.193 153 E C 2.052 178.385 176.600 -0.444 0.000 0.989 153 E CA 1.364 57.475 56.400 -0.481 0.000 0.800 153 E CB -0.235 29.101 29.700 -0.607 0.000 0.746 153 E HN 0.540 nan 8.360 nan 0.000 0.452 154 D N 0.394 120.653 120.400 -0.235 0.000 2.123 154 D HA -0.152 4.488 4.640 -0.000 0.000 0.196 154 D C 1.865 178.112 176.300 -0.089 0.000 0.992 154 D CA 1.423 55.344 54.000 -0.131 0.000 0.833 154 D CB -0.066 40.669 40.800 -0.109 0.000 0.954 154 D HN 0.147 nan 8.370 nan 0.000 0.455 155 A N -0.505 122.243 122.820 -0.120 0.000 1.858 155 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 155 A C 2.279 179.766 177.584 -0.161 0.000 1.190 155 A CA 1.167 53.095 52.037 -0.181 0.000 0.617 155 A CB -1.133 17.688 19.000 -0.298 0.000 0.827 155 A HN 0.272 nan 8.150 nan 0.000 0.443 156 F N -1.668 118.230 119.950 -0.087 0.000 2.146 156 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 156 F C 2.304 178.184 175.800 0.133 0.000 1.096 156 F CA 1.273 59.270 58.000 -0.005 0.000 1.275 156 F CB -0.515 38.475 39.000 -0.017 0.000 1.008 156 F HN 0.239 nan 8.300 nan 0.000 0.480 157 Y N 0.124 120.475 120.300 0.085 0.000 2.242 157 Y HA -0.152 4.398 4.550 -0.000 0.000 0.291 157 Y C 2.674 178.545 175.900 -0.047 0.000 1.137 157 Y CA 1.018 59.112 58.100 -0.010 0.000 1.181 157 Y CB -1.826 36.624 38.460 -0.016 0.000 0.989 157 Y HN 0.006 nan 8.280 nan 0.000 0.527 158 T N 0.804 115.433 114.554 0.125 0.000 2.746 158 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 158 T C 2.073 176.781 174.700 0.013 0.000 1.039 158 T CA 1.261 63.385 62.100 0.041 0.000 1.142 158 T CB -0.612 68.260 68.868 0.006 0.000 0.866 158 T HN 0.153 nan 8.240 nan 0.000 0.444 159 L N 1.378 122.604 121.223 0.005 0.000 2.046 159 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 159 L C 2.419 179.269 176.870 -0.034 0.000 1.077 159 L CA 1.444 56.276 54.840 -0.013 0.000 0.747 159 L CB -0.864 41.176 42.059 -0.032 0.000 0.896 159 L HN 0.078 nan 8.230 nan 0.000 0.432 160 V N 0.077 119.943 119.914 -0.080 0.000 2.287 160 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 160 V C 2.703 178.672 176.094 -0.207 0.000 1.053 160 V CA 2.197 64.326 62.300 -0.286 0.000 1.027 160 V CB -0.689 30.849 31.823 -0.475 0.000 0.646 160 V HN 0.473 nan 8.190 nan 0.000 0.447 161 R N -0.446 119.991 120.500 -0.105 0.000 2.193 161 R HA -0.117 4.223 4.340 -0.000 0.000 0.229 161 R C 2.243 178.543 176.300 0.001 0.000 1.110 161 R CA 0.966 57.039 56.100 -0.045 0.000 0.988 161 R CB -0.185 30.106 30.300 -0.015 0.000 0.871 161 R HN 0.536 nan 8.270 nan 0.000 0.458 162 E N 0.826 121.030 120.200 0.007 0.000 2.076 162 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 162 E C 2.076 178.711 176.600 0.059 0.000 0.979 162 E CA 0.816 57.235 56.400 0.032 0.000 0.807 162 E CB -0.081 29.635 29.700 0.027 0.000 0.761 162 E HN 0.334 nan 8.360 nan 0.000 0.454 163 I N 0.910 121.517 120.570 0.062 0.000 2.194 163 I HA -0.292 3.878 4.170 -0.000 0.000 0.246 163 I C 2.383 178.612 176.117 0.187 0.000 1.093 163 I CA 1.230 62.614 61.300 0.141 0.000 1.355 163 I CB -0.246 37.868 38.000 0.190 0.000 1.046 163 I HN -0.018 nan 8.210 nan 0.000 0.413 164 R N 0.279 120.862 120.500 0.137 0.000 2.237 164 R HA -0.113 4.227 4.340 -0.000 0.000 0.219 164 R C 1.937 178.307 176.300 0.116 0.000 1.080 164 R CA 0.716 56.899 56.100 0.138 0.000 0.995 164 R CB -0.115 30.239 30.300 0.089 0.000 0.875 164 R HN 0.518 nan 8.270 nan 0.000 0.462 165 Q N -1.009 118.860 119.800 0.116 0.000 2.425 165 Q HA 0.021 4.360 4.340 -0.000 0.000 0.204 165 Q C 0.379 176.479 176.000 0.167 0.000 0.933 165 Q CA 0.132 56.001 55.803 0.111 0.000 0.939 165 Q CB 0.347 29.137 28.738 0.087 0.000 1.044 165 Q HN 0.468 nan 8.270 nan 0.000 0.513 166 H N 0.000 119.106 119.070 0.060 0.000 2.539 166 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 166 H CA 0.000 56.083 56.048 0.059 0.000 1.023 166 H CB 0.000 29.804 29.762 0.070 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496