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 3h0t_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGPG LVKPSQTLSL TcAISGDSVS SNSAAWNWIR QSPSRGLEWL DATA SEQUENCE GRTYYRSKWF NDYAVSVQSR ITINPDTSKN QFSLQLNSVT PEDTAVYYcA DATA SEQUENCE RGIVFSYAMD VWGQGTTVTV SSASTKGPSV FPLAPSSKST SGGTAALGcL DATA SEQUENCE VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ SSGLYSLSSV VTVPSSSLGT DATA SEQUENCE QTYIcNVNHK PSNTKVDKKV EPK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.045 176.000 0.076 0.000 1.003 1 Q CA 0.000 55.838 55.803 0.058 0.000 1.022 1 Q CB 0.000 28.770 28.738 0.054 0.000 1.108 2 V N 2.931 122.900 119.914 0.093 0.000 2.521 2 V HA 0.178 4.255 4.120 -0.073 0.000 0.286 2 V C -0.232 175.937 176.094 0.125 0.000 1.034 2 V CA 0.305 62.683 62.300 0.130 0.000 1.045 2 V CB 0.989 32.915 31.823 0.172 0.000 0.974 2 V HN 0.704 nan 8.190 nan 0.000 0.480 3 Q N 4.993 124.863 119.800 0.118 0.000 2.337 3 Q HA 0.664 4.961 4.340 -0.073 0.000 0.266 3 Q C -1.244 174.823 176.000 0.112 0.000 1.023 3 Q CA -0.617 55.250 55.803 0.106 0.000 0.829 3 Q CB 2.639 31.423 28.738 0.076 0.000 1.306 3 Q HN 0.606 nan 8.270 nan 0.000 0.449 4 L N 2.647 123.940 121.223 0.117 0.000 2.316 4 L HA 0.390 4.687 4.340 -0.073 0.000 0.280 4 L C -0.559 176.350 176.870 0.065 0.000 1.006 4 L CA -0.451 54.448 54.840 0.098 0.000 0.836 4 L CB 1.422 43.567 42.059 0.144 0.000 1.221 4 L HN 0.463 nan 8.230 nan 0.000 0.418 5 Q N 3.775 123.594 119.800 0.031 0.000 2.314 5 Q HA 0.384 4.681 4.340 -0.073 0.000 0.259 5 Q C -0.963 175.050 176.000 0.022 0.000 0.951 5 Q CA -0.520 55.303 55.803 0.034 0.000 0.909 5 Q CB 2.317 31.070 28.738 0.026 0.000 1.236 5 Q HN 0.521 nan 8.270 nan 0.000 0.444 6 Q N 1.020 120.852 119.800 0.054 0.000 2.235 6 Q HA 0.603 4.899 4.340 -0.073 0.000 0.256 6 Q C -0.772 175.268 176.000 0.067 0.000 0.951 6 Q CA -0.477 55.375 55.803 0.081 0.000 0.890 6 Q CB 2.165 30.988 28.738 0.140 0.000 1.279 6 Q HN 0.397 nan 8.270 nan 0.000 0.444 7 S N -0.138 115.602 115.700 0.066 0.000 2.533 7 S HA 0.860 5.286 4.470 -0.073 0.000 0.271 7 S C -1.106 173.497 174.600 0.006 0.000 1.143 7 S CA 0.150 58.368 58.200 0.030 0.000 0.891 7 S CB 1.750 64.959 63.200 0.014 0.000 1.105 7 S HN 0.949 nan 8.310 nan 0.000 0.468 8 G N 3.130 111.921 108.800 -0.014 0.000 2.361 8 G HA2 0.313 4.230 3.960 -0.073 0.000 0.305 8 G HA3 0.313 4.230 3.960 -0.073 0.000 0.305 8 G C -3.457 171.415 174.900 -0.046 0.000 1.367 8 G CA -0.881 44.190 45.100 -0.048 0.000 0.951 8 G HN 0.664 nan 8.290 nan 0.000 0.615 9 P HA 0.325 nan 4.420 nan 0.000 0.265 9 P C 1.054 178.331 177.300 -0.039 0.000 1.193 9 P CA 0.788 63.864 63.100 -0.041 0.000 0.765 9 P CB 0.987 32.657 31.700 -0.049 0.000 0.823 10 G N 1.863 110.660 108.800 -0.007 0.000 2.880 10 G HA2 0.148 4.064 3.960 -0.073 0.000 0.209 10 G HA3 0.148 4.064 3.960 -0.073 0.000 0.209 10 G C -0.130 174.796 174.900 0.042 0.000 1.157 10 G CA 0.246 45.354 45.100 0.013 0.000 0.779 10 G HN 0.423 nan 8.290 nan 0.000 0.539 11 L N 0.937 122.188 121.223 0.047 0.000 2.362 11 L HA 0.757 5.053 4.340 -0.073 0.000 0.275 11 L C -1.158 175.736 176.870 0.039 0.000 0.998 11 L CA -1.038 53.855 54.840 0.088 0.000 0.820 11 L CB 2.482 44.636 42.059 0.158 0.000 1.270 11 L HN -0.158 nan 8.230 nan 0.000 0.415 12 V N 4.424 124.353 119.914 0.026 0.000 2.686 12 V HA 0.473 4.550 4.120 -0.073 0.000 0.306 12 V C -0.292 175.794 176.094 -0.014 0.000 1.065 12 V CA -0.993 61.299 62.300 -0.014 0.000 0.894 12 V CB 1.974 33.764 31.823 -0.055 0.000 1.004 12 V HN 0.681 nan 8.190 nan 0.000 0.424 13 K N 4.078 124.462 120.400 -0.027 0.000 2.237 13 K HA 0.397 4.673 4.320 -0.073 0.000 0.270 13 K C -2.553 174.020 176.600 -0.044 0.000 1.015 13 K CA -1.531 54.732 56.287 -0.041 0.000 0.949 13 K CB 0.851 33.325 32.500 -0.043 0.000 0.976 13 K HN 0.362 nan 8.250 nan 0.000 0.472 14 P HA -0.121 nan 4.420 nan 0.000 0.266 14 P C 0.134 177.408 177.300 -0.043 0.000 1.195 14 P CA 0.669 63.742 63.100 -0.045 0.000 0.768 14 P CB 0.717 32.388 31.700 -0.049 0.000 0.838 15 S N -0.224 115.452 115.700 -0.041 0.000 2.154 15 S HA -0.226 4.200 4.470 -0.073 0.000 0.247 15 S C 0.379 174.953 174.600 -0.044 0.000 1.170 15 S CA 0.773 58.950 58.200 -0.040 0.000 1.419 15 S CB -2.112 61.066 63.200 -0.037 0.000 1.768 15 S HN 0.556 nan 8.310 nan 0.000 0.587 16 Q N 1.165 120.936 119.800 -0.047 0.000 2.308 16 Q HA 0.574 4.871 4.340 -0.073 0.000 0.207 16 Q C -0.287 175.673 176.000 -0.066 0.000 1.035 16 Q CA 0.153 55.925 55.803 -0.053 0.000 1.008 16 Q CB 0.401 29.109 28.738 -0.050 0.000 1.168 16 Q HN 0.412 nan 8.270 nan 0.000 0.565 17 T N 1.421 115.930 114.554 -0.076 0.000 2.749 17 T HA 0.352 4.659 4.350 -0.073 0.000 0.287 17 T C -0.477 174.148 174.700 -0.125 0.000 0.970 17 T CA -0.497 61.544 62.100 -0.098 0.000 0.980 17 T CB 0.297 69.109 68.868 -0.093 0.000 0.924 17 T HN 0.328 nan 8.240 nan 0.000 0.456 18 L N 3.273 124.398 121.223 -0.163 0.000 2.380 18 L HA 0.609 4.906 4.340 -0.073 0.000 0.273 18 L C -0.030 176.683 176.870 -0.261 0.000 1.138 18 L CA 0.096 54.796 54.840 -0.232 0.000 0.832 18 L CB 0.904 42.772 42.059 -0.319 0.000 1.124 18 L HN 0.579 nan 8.230 nan 0.000 0.454 19 S N 5.496 121.039 115.700 -0.262 0.000 2.720 19 S HA 0.631 5.058 4.470 -0.073 0.000 0.278 19 S C -0.994 173.449 174.600 -0.261 0.000 1.172 19 S CA -0.643 57.409 58.200 -0.247 0.000 1.019 19 S CB 0.694 63.797 63.200 -0.162 0.000 1.049 19 S HN 0.605 nan 8.310 nan 0.000 0.483 20 L N 3.027 124.044 121.223 -0.343 0.000 2.371 20 L HA 0.704 5.001 4.340 -0.073 0.000 0.262 20 L C -0.366 176.423 176.870 -0.136 0.000 1.006 20 L CA -0.777 53.902 54.840 -0.269 0.000 0.818 20 L CB 2.715 44.510 42.059 -0.441 0.000 1.354 20 L HN 0.484 nan 8.230 nan 0.000 0.415 21 T N 0.046 114.624 114.554 0.040 0.000 2.876 21 T HA 0.319 4.626 4.350 -0.073 0.000 0.289 21 T C -1.276 173.489 174.700 0.108 0.000 1.014 21 T CA -0.377 61.773 62.100 0.083 0.000 0.986 21 T CB 1.911 70.781 68.868 0.003 0.000 1.021 21 T HN 0.609 nan 8.240 nan 0.000 0.458 22 c N 3.425 121.971 118.600 -0.090 0.000 2.301 22 c HA 0.825 5.352 4.570 -0.073 0.000 0.323 22 c C 0.291 174.254 174.090 -0.212 0.000 1.265 22 c CA -0.469 55.679 56.329 -0.303 0.000 1.503 22 c CB -1.494 40.456 42.510 -0.933 0.000 2.195 22 c HN 1.011 nan 8.230 nan 0.000 0.477 23 A N 7.166 129.928 122.820 -0.095 0.000 2.260 23 A HA 0.728 5.005 4.320 -0.073 0.000 0.308 23 A C -0.383 177.170 177.584 -0.051 0.000 1.254 23 A CA -0.372 51.628 52.037 -0.062 0.000 0.874 23 A CB 0.255 19.234 19.000 -0.034 0.000 1.153 23 A HN 0.881 nan 8.150 nan 0.000 0.527 24 I N 2.599 123.118 120.570 -0.085 0.000 2.385 24 I HA 0.452 4.578 4.170 -0.073 0.000 0.294 24 I C 0.578 176.671 176.117 -0.039 0.000 0.988 24 I CA -0.032 61.212 61.300 -0.094 0.000 1.265 24 I CB 1.852 39.650 38.000 -0.338 0.000 1.388 24 I HN 0.726 nan 8.210 nan 0.000 0.480 25 S N 2.674 118.385 115.700 0.018 0.000 2.569 25 S HA 0.770 5.196 4.470 -0.073 0.000 0.280 25 S C 0.326 174.963 174.600 0.061 0.000 1.111 25 S CA -0.109 58.108 58.200 0.028 0.000 0.887 25 S CB 1.909 65.125 63.200 0.025 0.000 1.095 25 S HN 1.218 nan 8.310 nan 0.000 0.476 26 G N 0.367 109.201 108.800 0.057 0.000 2.179 26 G HA2 -0.099 3.817 3.960 -0.073 0.000 0.260 26 G HA3 -0.099 3.817 3.960 -0.073 0.000 0.260 26 G C -0.260 174.702 174.900 0.104 0.000 0.977 26 G CA 0.574 45.718 45.100 0.074 0.000 0.641 26 G HN 1.129 nan 8.290 nan 0.000 0.533 27 D N -1.343 119.129 120.400 0.120 0.000 2.710 27 D HA 0.556 5.153 4.640 -0.073 0.000 0.276 27 D C -0.899 175.489 176.300 0.146 0.000 1.267 27 D CA 0.415 54.526 54.000 0.184 0.000 0.772 27 D CB 0.997 42.002 40.800 0.342 0.000 1.299 27 D HN 0.197 nan 8.370 nan 0.000 0.421 28 S N 0.370 116.192 115.700 0.203 0.000 2.462 28 S HA 0.316 4.742 4.470 -0.073 0.000 0.294 28 S C 1.073 175.749 174.600 0.126 0.000 1.144 28 S CA -0.504 57.765 58.200 0.116 0.000 1.088 28 S CB 1.396 64.664 63.200 0.113 0.000 1.009 28 S HN 0.320 nan 8.310 nan 0.000 0.484 29 V N 4.882 124.718 119.914 -0.131 0.000 2.568 29 V HA -0.089 3.987 4.120 -0.073 0.000 0.253 29 V C 1.711 178.005 176.094 0.332 0.000 1.072 29 V CA 2.566 64.707 62.300 -0.265 0.000 1.084 29 V CB -0.435 31.183 31.823 -0.341 0.000 0.676 29 V HN 0.959 nan 8.190 nan 0.000 0.469 30 S N -0.454 115.392 115.700 0.244 0.000 2.671 30 S HA 0.109 4.535 4.470 -0.073 0.000 0.220 30 S C 0.956 175.622 174.600 0.110 0.000 0.951 30 S CA 0.528 58.772 58.200 0.072 0.000 0.932 30 S CB -0.305 62.727 63.200 -0.281 0.000 0.777 30 S HN 0.593 nan 8.310 nan 0.000 0.508 31 S N 3.598 119.457 115.700 0.266 0.000 2.563 31 S HA -0.024 4.403 4.470 -0.073 0.000 0.294 31 S C 1.428 176.117 174.600 0.149 0.000 1.279 31 S CA -0.246 58.076 58.200 0.203 0.000 1.069 31 S CB 0.141 63.501 63.200 0.267 0.000 0.828 31 S HN 0.590 nan 8.310 nan 0.000 0.497 32 N N 3.103 121.857 118.700 0.090 0.000 2.571 32 N HA -0.084 4.612 4.740 -0.073 0.000 0.189 32 N C 0.937 176.462 175.510 0.025 0.000 1.154 32 N CA 1.027 54.119 53.050 0.069 0.000 0.907 32 N CB -0.285 38.233 38.487 0.052 0.000 0.977 32 N HN 0.583 nan 8.380 nan 0.000 0.449 33 S N -2.383 113.317 115.700 0.000 0.000 2.666 33 S HA 0.606 5.032 4.470 -0.073 0.000 0.239 33 S C 0.343 174.859 174.600 -0.140 0.000 1.031 33 S CA -0.294 57.869 58.200 -0.061 0.000 1.015 33 S CB 0.179 63.346 63.200 -0.055 0.000 0.981 33 S HN 0.464 nan 8.310 nan 0.000 0.547 34 A N 0.979 123.702 122.820 -0.162 0.000 2.337 34 A HA 0.959 5.235 4.320 -0.073 0.000 0.331 34 A C -0.140 177.176 177.584 -0.447 0.000 1.137 34 A CA -0.486 51.314 52.037 -0.394 0.000 0.807 34 A CB 1.439 20.119 19.000 -0.533 0.000 1.250 34 A HN 0.950 nan 8.150 nan 0.000 0.468 35 A N 0.062 122.515 122.820 -0.611 0.000 2.355 35 A HA 0.707 4.984 4.320 -0.073 0.000 0.324 35 A C -1.590 175.527 177.584 -0.778 0.000 1.117 35 A CA -0.473 51.267 52.037 -0.495 0.000 0.785 35 A CB 0.657 19.442 19.000 -0.359 0.000 1.254 35 A HN 0.842 nan 8.150 nan 0.000 0.453 36 W N 2.189 123.351 121.300 -0.229 0.000 2.296 36 W HA 0.421 5.037 4.660 -0.073 0.000 0.316 36 W C -0.072 176.192 176.519 -0.425 0.000 1.022 36 W CA -0.329 56.614 57.345 -0.670 0.000 1.324 36 W CB 1.145 29.690 29.460 -1.525 0.000 1.227 36 W HN 0.617 nan 8.180 nan 0.000 0.409 37 N N 1.560 120.285 118.700 0.042 0.000 2.443 37 N HA 0.422 5.119 4.740 -0.073 0.000 0.293 37 N C -1.371 174.247 175.510 0.180 0.000 1.159 37 N CA -0.626 52.548 53.050 0.207 0.000 0.904 37 N CB 1.715 40.324 38.487 0.202 0.000 1.214 37 N HN 0.290 nan 8.380 nan 0.000 0.513 38 W N 1.086 122.519 121.300 0.223 0.000 2.656 38 W HA 0.555 5.171 4.660 -0.073 0.000 0.327 38 W C -0.751 175.823 176.519 0.091 0.000 1.041 38 W CA -0.486 56.978 57.345 0.199 0.000 1.229 38 W CB 1.043 30.618 29.460 0.191 0.000 1.397 38 W HN 0.230 nan 8.180 nan 0.000 0.479 39 I N 3.387 124.247 120.570 0.482 0.000 2.619 39 I HA 0.511 4.637 4.170 -0.073 0.000 0.292 39 I C -0.220 176.134 176.117 0.395 0.000 1.100 39 I CA -1.176 60.379 61.300 0.424 0.000 1.043 39 I CB 1.934 40.248 38.000 0.523 0.000 1.239 39 I HN 0.421 nan 8.210 nan 0.000 0.420 40 R N 3.918 124.524 120.500 0.176 0.000 2.892 40 R HA 0.866 5.163 4.340 -0.073 0.000 0.265 40 R C -1.214 175.115 176.300 0.048 0.000 1.025 40 R CA -0.937 55.086 56.100 -0.128 0.000 0.982 40 R CB 2.092 31.938 30.300 -0.756 0.000 1.185 40 R HN 0.637 nan 8.270 nan 0.000 0.484 41 Q N 1.282 121.077 119.800 -0.009 0.000 2.284 41 Q HA 0.365 4.662 4.340 -0.073 0.000 0.269 41 Q C -1.755 174.259 176.000 0.023 0.000 1.026 41 Q CA -0.557 55.304 55.803 0.096 0.000 0.831 41 Q CB 2.361 31.252 28.738 0.255 0.000 1.322 41 Q HN 0.927 nan 8.270 nan 0.000 0.419 42 S N 2.355 118.076 115.700 0.035 0.000 2.632 42 S HA 0.816 5.242 4.470 -0.073 0.000 0.289 42 S C -2.875 171.755 174.600 0.049 0.000 1.115 42 S CA -1.515 56.707 58.200 0.037 0.000 0.889 42 S CB 1.822 65.037 63.200 0.025 0.000 1.116 42 S HN 0.455 nan 8.310 nan 0.000 0.486 43 P HA 0.410 nan 4.420 nan 0.000 0.285 43 P C 0.572 177.896 177.300 0.041 0.000 1.259 43 P CA 0.423 63.552 63.100 0.049 0.000 0.794 43 P CB 1.302 33.035 31.700 0.054 0.000 0.940 44 S N 2.351 118.073 115.700 0.037 0.000 1.358 44 S HA -0.208 4.218 4.470 -0.073 0.000 0.249 44 S C 1.214 175.834 174.600 0.033 0.000 0.679 44 S CA 0.530 58.749 58.200 0.031 0.000 1.114 44 S CB -2.053 61.163 63.200 0.027 0.000 1.217 44 S HN 0.458 nan 8.310 nan 0.000 0.495 45 R N 2.905 123.426 120.500 0.036 0.000 2.290 45 R HA 0.510 4.807 4.340 -0.073 0.000 0.197 45 R C 1.837 178.168 176.300 0.052 0.000 0.913 45 R CA 0.626 56.751 56.100 0.041 0.000 1.040 45 R CB 0.139 30.461 30.300 0.037 0.000 0.992 45 R HN 1.161 nan 8.270 nan 0.000 0.500 46 G N 1.797 110.629 108.800 0.053 0.000 2.564 46 G HA2 -0.325 3.591 3.960 -0.073 0.000 0.273 46 G HA3 -0.325 3.591 3.960 -0.073 0.000 0.273 46 G C -0.407 174.546 174.900 0.088 0.000 1.242 46 G CA -0.496 44.643 45.100 0.065 0.000 0.951 46 G HN 0.131 nan 8.290 nan 0.000 0.564 47 L N 1.170 122.457 121.223 0.108 0.000 2.290 47 L HA 0.568 4.865 4.340 -0.073 0.000 0.284 47 L C 0.552 177.531 176.870 0.181 0.000 1.078 47 L CA -0.046 54.892 54.840 0.163 0.000 0.815 47 L CB 1.390 43.557 42.059 0.180 0.000 1.162 47 L HN 0.687 nan 8.230 nan 0.000 0.435 48 E N 3.467 123.789 120.200 0.203 0.000 2.244 48 E HA 0.109 4.415 4.350 -0.073 0.000 0.260 48 E C -1.516 175.263 176.600 0.297 0.000 0.884 48 E CA -0.805 55.725 56.400 0.217 0.000 0.777 48 E CB 1.108 30.888 29.700 0.133 0.000 1.197 48 E HN 0.489 nan 8.360 nan 0.000 0.416 49 W N 6.307 127.705 121.300 0.163 0.000 2.216 49 W HA 0.160 4.777 4.660 -0.072 0.000 0.326 49 W C -0.311 176.333 176.519 0.209 0.000 1.319 49 W CA 0.028 57.489 57.345 0.193 0.000 1.213 49 W CB 0.604 30.160 29.460 0.160 0.000 1.171 49 W HN 0.671 nan 8.180 nan 0.000 0.557 50 L N 4.827 125.772 121.223 -0.463 0.000 2.445 50 L HA 0.518 4.814 4.340 -0.073 0.000 0.207 50 L C 1.265 177.698 176.870 -0.729 0.000 1.053 50 L CA 0.655 55.284 54.840 -0.352 0.000 0.841 50 L CB -0.458 41.580 42.059 -0.034 0.000 1.074 50 L HN 0.684 nan 8.230 nan 0.000 0.479 51 G N 0.239 108.322 108.800 -1.195 0.000 2.324 51 G HA2 0.379 4.295 3.960 -0.073 0.000 0.293 51 G HA3 0.379 4.295 3.960 -0.073 0.000 0.293 51 G C -1.805 172.999 174.900 -0.160 0.000 1.297 51 G CA -0.654 43.958 45.100 -0.813 0.000 0.853 51 G HN 0.196 nan 8.290 nan 0.000 0.535 52 R N -1.644 118.888 120.500 0.053 0.000 2.687 52 R HA 0.735 5.031 4.340 -0.073 0.000 0.265 52 R C -1.875 174.546 176.300 0.202 0.000 1.048 52 R CA -0.607 55.655 56.100 0.270 0.000 0.884 52 R CB 1.501 32.089 30.300 0.480 0.000 1.258 52 R HN 0.888 nan 8.270 nan 0.000 0.469 53 T N 1.356 116.067 114.554 0.260 0.000 2.893 53 T HA 0.775 5.082 4.350 -0.073 0.000 0.291 53 T C -1.841 173.175 174.700 0.527 0.000 1.028 53 T CA -0.507 61.740 62.100 0.245 0.000 0.995 53 T CB 1.069 70.025 68.868 0.147 0.000 1.051 53 T HN 0.565 nan 8.240 nan 0.000 0.470 54 Y N 0.840 121.443 120.300 0.506 0.000 2.604 54 Y HA 0.640 5.147 4.550 -0.073 0.000 0.331 54 Y C -2.064 174.062 175.900 0.377 0.000 1.158 54 Y CA -1.692 56.694 58.100 0.477 0.000 1.056 54 Y CB 0.845 39.435 38.460 0.216 0.000 1.330 54 Y HN 0.654 nan 8.280 nan 0.000 0.457 55 Y N 3.229 123.517 120.300 -0.019 0.000 2.334 55 Y HA 0.680 5.186 4.550 -0.073 0.000 0.336 55 Y C -0.679 175.109 175.900 -0.186 0.000 0.960 55 Y CA -0.929 56.800 58.100 -0.618 0.000 1.164 55 Y CB 0.974 38.629 38.460 -1.342 0.000 1.155 55 Y HN 0.658 nan 8.280 nan 0.000 0.478 56 R N 4.706 124.967 120.500 -0.398 0.000 2.585 56 R HA 0.225 4.522 4.340 -0.073 0.000 0.278 56 R C 0.151 176.193 176.300 -0.430 0.000 1.663 56 R CA 0.131 56.139 56.100 -0.153 0.000 1.592 56 R CB 0.546 30.990 30.300 0.240 0.000 1.200 56 R HN 0.965 nan 8.270 nan 0.000 0.611 57 S N 0.023 115.296 115.700 -0.712 0.000 3.011 57 S HA -0.267 4.160 4.470 -0.073 0.000 0.278 57 S C 0.377 174.407 174.600 -0.950 0.000 1.300 57 S CA 1.922 59.748 58.200 -0.623 0.000 1.248 57 S CB -0.891 62.173 63.200 -0.226 0.000 1.517 57 S HN 0.702 nan 8.310 nan 0.000 0.685 58 K N -1.093 118.399 120.400 -1.513 0.000 2.589 58 K HA 0.323 4.600 4.320 -0.073 0.000 0.265 58 K C -1.876 173.951 176.600 -1.289 0.000 0.935 58 K CA -0.714 54.882 56.287 -1.153 0.000 0.850 58 K CB 0.822 32.775 32.500 -0.911 0.000 1.372 58 K HN 0.152 nan 8.250 nan 0.000 0.420 59 W N 4.058 124.996 121.300 -0.603 0.000 2.368 59 W HA 0.246 4.863 4.660 -0.072 0.000 0.316 59 W C -0.319 175.776 176.519 -0.708 0.000 1.375 59 W CA -0.303 56.795 57.345 -0.412 0.000 1.261 59 W CB 0.268 29.663 29.460 -0.108 0.000 1.298 59 W HN 0.236 nan 8.180 nan 0.000 0.539 60 F N 2.799 122.648 119.950 -0.169 0.000 2.522 60 F HA 0.419 4.902 4.527 -0.073 0.000 0.324 60 F C -0.004 175.448 175.800 -0.580 0.000 1.077 60 F CA -1.226 56.511 58.000 -0.438 0.000 0.944 60 F CB 1.359 39.931 39.000 -0.714 0.000 1.175 60 F HN 0.170 nan 8.300 nan 0.000 0.468 61 N N 1.180 119.793 118.700 -0.144 0.000 2.371 61 N HA 0.361 5.057 4.740 -0.073 0.000 0.291 61 N C -1.851 173.520 175.510 -0.232 0.000 1.053 61 N CA -0.785 52.123 53.050 -0.237 0.000 0.870 61 N CB 1.789 40.111 38.487 -0.276 0.000 1.503 61 N HN 0.373 nan 8.380 nan 0.000 0.485 62 D N 0.856 121.175 120.400 -0.135 0.000 2.269 62 D HA 0.514 5.110 4.640 -0.073 0.000 0.244 62 D C -0.767 175.486 176.300 -0.078 0.000 0.992 62 D CA 0.073 54.139 54.000 0.111 0.000 0.894 62 D CB 1.396 42.512 40.800 0.526 0.000 1.248 62 D HN 0.302 nan 8.370 nan 0.000 0.468 63 Y N -0.479 120.023 120.300 0.336 0.000 2.552 63 Y HA 0.489 4.995 4.550 -0.073 0.000 0.337 63 Y C -0.045 175.959 175.900 0.173 0.000 1.094 63 Y CA -1.268 56.872 58.100 0.068 0.000 1.028 63 Y CB 1.542 40.033 38.460 0.052 0.000 1.321 63 Y HN 0.386 nan 8.280 nan 0.000 0.456 64 A N 1.466 124.416 122.820 0.216 0.000 2.440 64 A HA 0.430 4.707 4.320 -0.073 0.000 0.251 64 A C 0.850 178.553 177.584 0.198 0.000 1.089 64 A CA -0.280 51.936 52.037 0.298 0.000 0.779 64 A CB 0.200 19.338 19.000 0.230 0.000 1.022 64 A HN 0.771 nan 8.150 nan 0.000 0.492 65 V N 2.971 122.994 119.914 0.182 0.000 2.332 65 V HA -0.282 3.795 4.120 -0.073 0.000 0.248 65 V C 2.834 178.972 176.094 0.074 0.000 1.055 65 V CA 2.761 65.131 62.300 0.117 0.000 1.038 65 V CB -1.174 30.706 31.823 0.095 0.000 0.651 65 V HN 1.146 nan 8.190 nan 0.000 0.450 66 S N 1.024 116.771 115.700 0.078 0.000 2.420 66 S HA -0.151 4.275 4.470 -0.073 0.000 0.237 66 S C 1.632 176.249 174.600 0.028 0.000 1.023 66 S CA 1.796 60.027 58.200 0.053 0.000 0.991 66 S CB -0.422 62.816 63.200 0.064 0.000 0.792 66 S HN 0.823 nan 8.310 nan 0.000 0.488 67 V N -2.588 117.337 119.914 0.019 0.000 3.398 67 V HA 0.346 4.422 4.120 -0.073 0.000 0.298 67 V C 2.057 178.099 176.094 -0.086 0.000 1.496 67 V CA 0.336 62.622 62.300 -0.023 0.000 1.044 67 V CB -0.616 31.198 31.823 -0.015 0.000 0.880 67 V HN 0.391 nan 8.190 nan 0.000 0.443 68 Q N 2.431 122.189 119.800 -0.069 0.000 2.152 68 Q HA -0.239 4.058 4.340 -0.073 0.000 0.206 68 Q C 2.212 178.108 176.000 -0.173 0.000 0.985 68 Q CA 2.543 58.253 55.803 -0.155 0.000 0.863 68 Q CB -0.129 28.595 28.738 -0.023 0.000 0.904 68 Q HN 0.906 nan 8.270 nan 0.000 0.422 69 S N -0.957 114.687 115.700 -0.094 0.000 2.515 69 S HA -0.032 4.395 4.470 -0.073 0.000 0.231 69 S C 1.351 175.891 174.600 -0.100 0.000 0.987 69 S CA 0.480 58.630 58.200 -0.084 0.000 0.936 69 S CB 0.110 63.283 63.200 -0.045 0.000 0.766 69 S HN 0.405 nan 8.310 nan 0.000 0.528 70 R N -0.662 119.765 120.500 -0.121 0.000 2.469 70 R HA 0.486 4.782 4.340 -0.073 0.000 0.250 70 R C 0.110 176.319 176.300 -0.152 0.000 0.909 70 R CA -0.207 55.826 56.100 -0.113 0.000 1.050 70 R CB 0.353 30.604 30.300 -0.082 0.000 1.256 70 R HN 0.385 nan 8.270 nan 0.000 0.550 71 I N 1.732 122.169 120.570 -0.221 0.000 2.519 71 I HA 0.114 4.241 4.170 -0.073 0.000 0.287 71 I C -0.744 175.186 176.117 -0.313 0.000 1.047 71 I CA 0.462 61.597 61.300 -0.275 0.000 1.381 71 I CB 1.330 39.146 38.000 -0.306 0.000 1.417 71 I HN -0.046 nan 8.210 nan 0.000 0.540 72 T N 7.930 122.378 114.554 -0.176 0.000 2.879 72 T HA 0.523 4.829 4.350 -0.073 0.000 0.290 72 T C -0.453 174.280 174.700 0.056 0.000 0.993 72 T CA -0.315 61.748 62.100 -0.061 0.000 0.975 72 T CB 1.068 69.900 68.868 -0.062 0.000 0.981 72 T HN 0.296 nan 8.240 nan 0.000 0.439 73 I N 3.853 124.586 120.570 0.271 0.000 2.382 73 I HA 0.406 4.532 4.170 -0.073 0.000 0.286 73 I C -0.515 175.723 176.117 0.202 0.000 1.002 73 I CA -0.806 60.674 61.300 0.300 0.000 1.135 73 I CB 1.333 39.603 38.000 0.451 0.000 1.288 73 I HN 0.401 nan 8.210 nan 0.000 0.448 74 N N 8.033 126.813 118.700 0.133 0.000 2.399 74 N HA 0.445 5.141 4.740 -0.073 0.000 0.280 74 N C -2.631 172.851 175.510 -0.047 0.000 1.008 74 N CA -1.427 51.620 53.050 -0.005 0.000 0.894 74 N CB 2.568 41.036 38.487 -0.031 0.000 1.273 74 N HN 0.237 nan 8.380 nan 0.000 0.486 75 P HA 0.141 nan 4.420 nan 0.000 0.272 75 P C -0.853 176.266 177.300 -0.302 0.000 1.230 75 P CA -0.027 62.829 63.100 -0.407 0.000 0.788 75 P CB 1.164 32.186 31.700 -1.129 0.000 0.949 76 D N 0.680 120.974 120.400 -0.177 0.000 2.402 76 D HA 0.116 4.712 4.640 -0.073 0.000 0.252 76 D C 1.043 177.307 176.300 -0.060 0.000 1.294 76 D CA -0.338 53.598 54.000 -0.106 0.000 0.948 76 D CB 0.870 41.633 40.800 -0.063 0.000 1.202 76 D HN 0.244 nan 8.370 nan 0.000 0.561 77 T N -0.303 114.241 114.554 -0.016 0.000 2.951 77 T HA -0.136 4.171 4.350 -0.073 0.000 0.268 77 T C 1.822 176.522 174.700 0.001 0.000 1.073 77 T CA 1.211 63.328 62.100 0.029 0.000 1.134 77 T CB -0.117 68.804 68.868 0.088 0.000 0.884 77 T HN 0.248 nan 8.240 nan 0.000 0.479 78 S N 0.998 116.695 115.700 -0.005 0.000 2.500 78 S HA -0.002 4.425 4.470 -0.073 0.000 0.239 78 S C 1.682 176.273 174.600 -0.015 0.000 0.989 78 S CA 0.786 58.981 58.200 -0.009 0.000 0.951 78 S CB -0.314 62.882 63.200 -0.008 0.000 0.759 78 S HN 0.628 nan 8.310 nan 0.000 0.523 79 K N -0.153 120.234 120.400 -0.022 0.000 2.521 79 K HA 0.271 4.548 4.320 -0.073 0.000 0.213 79 K C 0.004 176.583 176.600 -0.035 0.000 1.223 79 K CA 0.109 56.380 56.287 -0.026 0.000 1.013 79 K CB 0.428 32.912 32.500 -0.026 0.000 1.017 79 K HN 0.305 nan 8.250 nan 0.000 0.591 80 N N 2.736 121.410 118.700 -0.043 0.000 2.727 80 N HA -0.201 4.496 4.740 -0.073 0.000 0.251 80 N C -1.396 174.055 175.510 -0.099 0.000 1.040 80 N CA 1.098 54.105 53.050 -0.072 0.000 0.712 80 N CB -0.613 37.835 38.487 -0.065 0.000 0.912 80 N HN 0.512 nan 8.380 nan 0.000 0.545 81 Q N -0.534 119.224 119.800 -0.069 0.000 2.456 81 Q HA 0.659 4.955 4.340 -0.073 0.000 0.283 81 Q C -0.881 175.167 176.000 0.080 0.000 1.084 81 Q CA -1.075 54.712 55.803 -0.026 0.000 0.801 81 Q CB 1.341 30.057 28.738 -0.037 0.000 1.434 81 Q HN 0.168 nan 8.270 nan 0.000 0.419 82 F N -1.341 118.547 119.950 -0.104 0.000 2.577 82 F HA 0.851 5.335 4.527 -0.072 0.000 0.318 82 F C -0.987 174.963 175.800 0.249 0.000 1.065 82 F CA -0.971 57.040 58.000 0.019 0.000 0.929 82 F CB 2.017 41.030 39.000 0.022 0.000 1.237 82 F HN 0.521 nan 8.300 nan 0.000 0.468 83 S N 1.563 117.425 115.700 0.270 0.000 2.704 83 S HA 0.830 5.256 4.470 -0.073 0.000 0.305 83 S C -1.595 173.046 174.600 0.069 0.000 1.107 83 S CA -0.674 57.611 58.200 0.141 0.000 0.993 83 S CB 1.886 65.090 63.200 0.007 0.000 1.110 83 S HN 0.825 nan 8.310 nan 0.000 0.534 84 L N 1.891 122.864 121.223 -0.415 0.000 2.438 84 L HA 0.542 4.838 4.340 -0.073 0.000 0.270 84 L C -1.416 175.172 176.870 -0.469 0.000 0.972 84 L CA -0.014 54.393 54.840 -0.720 0.000 0.831 84 L CB 1.598 42.635 42.059 -1.704 0.000 1.273 84 L HN 0.671 nan 8.230 nan 0.000 0.405 85 Q N 5.107 124.727 119.800 -0.299 0.000 2.394 85 Q HA 0.727 5.023 4.340 -0.073 0.000 0.273 85 Q C -1.541 174.327 176.000 -0.221 0.000 1.089 85 Q CA -0.769 54.884 55.803 -0.250 0.000 0.812 85 Q CB 3.129 31.764 28.738 -0.172 0.000 1.353 85 Q HN 0.603 nan 8.270 nan 0.000 0.438 86 L N 2.380 123.480 121.223 -0.206 0.000 2.441 86 L HA 0.449 4.746 4.340 -0.073 0.000 0.270 86 L C -1.025 175.768 176.870 -0.127 0.000 0.973 86 L CA -0.890 53.857 54.840 -0.155 0.000 0.842 86 L CB 1.777 43.754 42.059 -0.138 0.000 1.239 86 L HN 0.613 nan 8.230 nan 0.000 0.406 87 N N 0.831 119.468 118.700 -0.105 0.000 2.483 87 N HA 0.247 4.944 4.740 -0.073 0.000 0.269 87 N C 0.269 175.737 175.510 -0.069 0.000 1.209 87 N CA -0.137 52.862 53.050 -0.086 0.000 0.969 87 N CB 1.386 39.827 38.487 -0.077 0.000 1.173 87 N HN 0.534 nan 8.380 nan 0.000 0.475 88 S N -1.389 114.275 115.700 -0.060 0.000 3.711 88 S HA -0.115 4.312 4.470 -0.073 0.000 0.374 88 S C 0.277 174.851 174.600 -0.042 0.000 0.969 88 S CA 0.404 58.576 58.200 -0.047 0.000 1.198 88 S CB -1.861 61.314 63.200 -0.042 0.000 0.903 88 S HN 0.532 nan 8.310 nan 0.000 0.493 89 V N -0.164 119.722 119.914 -0.046 0.000 2.811 89 V HA 0.798 4.874 4.120 -0.073 0.000 0.302 89 V C 0.753 176.831 176.094 -0.027 0.000 1.063 89 V CA 0.267 62.546 62.300 -0.036 0.000 1.088 89 V CB 1.433 33.229 31.823 -0.044 0.000 0.982 89 V HN 0.739 nan 8.190 nan 0.000 0.485 90 T N 0.274 114.819 114.554 -0.014 0.000 2.926 90 T HA 0.624 4.931 4.350 -0.073 0.000 0.289 90 T C -2.186 172.511 174.700 -0.006 0.000 1.054 90 T CA -1.982 60.108 62.100 -0.015 0.000 1.015 90 T CB 1.840 70.700 68.868 -0.013 0.000 1.167 90 T HN 0.434 nan 8.240 nan 0.000 0.526 91 P HA 0.011 nan 4.420 nan 0.000 0.223 91 P C 0.756 178.060 177.300 0.007 0.000 1.144 91 P CA 0.781 63.874 63.100 -0.011 0.000 0.783 91 P CB -0.029 31.652 31.700 -0.032 0.000 0.771 92 E N -0.852 119.353 120.200 0.009 0.000 2.472 92 E HA -0.114 4.192 4.350 -0.073 0.000 0.200 92 E C 1.149 177.775 176.600 0.043 0.000 1.046 92 E CA 0.749 57.161 56.400 0.020 0.000 0.871 92 E CB -0.718 28.991 29.700 0.015 0.000 0.806 92 E HN 0.309 nan 8.360 nan 0.000 0.533 93 D N -0.105 120.331 120.400 0.060 0.000 2.349 93 D HA -0.003 4.593 4.640 -0.073 0.000 0.215 93 D C -0.076 176.332 176.300 0.181 0.000 1.016 93 D CA 0.345 54.419 54.000 0.123 0.000 0.870 93 D CB 0.112 40.970 40.800 0.097 0.000 0.917 93 D HN 0.029 nan 8.370 nan 0.000 0.524 94 T N 1.467 116.090 114.554 0.114 0.000 2.867 94 T HA 0.413 4.720 4.350 -0.073 0.000 0.297 94 T C 0.228 175.002 174.700 0.122 0.000 0.989 94 T CA 0.114 62.293 62.100 0.132 0.000 1.159 94 T CB 0.893 69.807 68.868 0.076 0.000 0.928 94 T HN 0.159 nan 8.240 nan 0.000 0.538 95 A N 2.956 125.873 122.820 0.161 0.000 2.522 95 A HA 0.561 4.838 4.320 -0.073 0.000 0.291 95 A C -1.140 176.461 177.584 0.029 0.000 1.039 95 A CA -0.829 51.211 52.037 0.004 0.000 0.643 95 A CB 0.731 19.572 19.000 -0.265 0.000 1.310 95 A HN 0.573 nan 8.150 nan 0.000 0.436 96 V N 1.158 121.020 119.914 -0.088 0.000 2.432 96 V HA 0.412 4.488 4.120 -0.073 0.000 0.275 96 V C -1.034 174.845 176.094 -0.359 0.000 1.043 96 V CA 0.042 62.250 62.300 -0.153 0.000 0.925 96 V CB 0.589 32.275 31.823 -0.227 0.000 0.985 96 V HN 0.649 nan 8.190 nan 0.000 0.466 97 Y N 4.484 124.668 120.300 -0.193 0.000 2.335 97 Y HA 0.556 5.062 4.550 -0.073 0.000 0.339 97 Y C -0.310 175.585 175.900 -0.009 0.000 0.987 97 Y CA -0.532 57.571 58.100 0.005 0.000 1.140 97 Y CB 1.074 39.577 38.460 0.071 0.000 1.173 97 Y HN 0.532 nan 8.280 nan 0.000 0.486 98 Y N 2.118 122.705 120.300 0.478 0.000 2.360 98 Y HA 0.474 4.981 4.550 -0.072 0.000 0.337 98 Y C 0.407 176.472 175.900 0.276 0.000 1.039 98 Y CA -1.529 56.815 58.100 0.406 0.000 1.109 98 Y CB 0.940 39.690 38.460 0.484 0.000 1.201 98 Y HN 0.686 nan 8.280 nan 0.000 0.458 99 c N 0.999 119.623 118.600 0.040 0.000 2.398 99 c HA 1.001 5.527 4.570 -0.073 0.000 0.364 99 c C 0.141 174.211 174.090 -0.034 0.000 1.219 99 c CA -0.621 55.427 56.329 -0.469 0.000 2.312 99 c CB 0.061 41.822 42.510 -1.248 0.000 2.428 99 c HN 1.048 nan 8.230 nan 0.000 0.564 100 A N 2.367 125.184 122.820 -0.005 0.000 2.604 100 A HA 0.797 5.074 4.320 -0.073 0.000 0.295 100 A C -0.810 176.731 177.584 -0.073 0.000 1.067 100 A CA -0.700 51.264 52.037 -0.122 0.000 0.683 100 A CB 1.115 19.760 19.000 -0.593 0.000 1.281 100 A HN 1.057 nan 8.150 nan 0.000 0.407 101 R N 0.247 120.626 120.500 -0.202 0.000 2.457 101 R HA 0.648 4.944 4.340 -0.073 0.000 0.284 101 R C 0.262 176.272 176.300 -0.484 0.000 1.024 101 R CA 0.537 56.306 56.100 -0.552 0.000 1.025 101 R CB 1.531 31.453 30.300 -0.630 0.000 1.063 101 R HN 1.180 nan 8.270 nan 0.000 0.493 102 G N 2.383 110.862 108.800 -0.536 0.000 2.749 102 G HA2 0.417 4.333 3.960 -0.073 0.000 0.300 102 G HA3 0.417 4.333 3.960 -0.073 0.000 0.300 102 G C -1.271 173.403 174.900 -0.376 0.000 1.352 102 G CA -0.815 44.055 45.100 -0.383 0.000 0.789 102 G HN 0.503 nan 8.290 nan 0.000 0.509 103 I N 1.707 122.100 120.570 -0.295 0.000 2.307 103 I HA 0.186 4.313 4.170 -0.073 0.000 0.289 103 I C 1.537 177.442 176.117 -0.354 0.000 1.021 103 I CA -0.706 60.431 61.300 -0.272 0.000 1.224 103 I CB 1.637 39.533 38.000 -0.172 0.000 1.376 103 I HN 0.224 nan 8.210 nan 0.000 0.470 104 V N 6.094 125.742 119.914 -0.443 0.000 2.233 104 V HA -0.363 3.714 4.120 -0.073 0.000 0.252 104 V C 1.959 177.720 176.094 -0.555 0.000 1.063 104 V CA 2.460 64.373 62.300 -0.644 0.000 1.032 104 V CB -0.656 30.732 31.823 -0.725 0.000 0.645 104 V HN 0.785 nan 8.190 nan 0.000 0.446 105 F N 1.823 121.520 119.950 -0.421 0.000 2.069 105 F HA -0.216 4.267 4.527 -0.072 0.000 0.298 105 F C 2.461 178.106 175.800 -0.258 0.000 1.113 105 F CA 2.059 59.876 58.000 -0.306 0.000 1.214 105 F CB -0.284 38.605 39.000 -0.185 0.000 0.978 105 F HN 0.280 nan 8.300 nan 0.000 0.474 106 S N -2.081 113.579 115.700 -0.067 0.000 2.597 106 S HA 0.049 4.476 4.470 -0.073 0.000 0.224 106 S C 0.090 174.678 174.600 -0.020 0.000 0.955 106 S CA -0.161 58.036 58.200 -0.006 0.000 0.933 106 S CB -1.225 62.033 63.200 0.097 0.000 0.788 106 S HN 0.483 nan 8.310 nan 0.000 0.488 107 Y N 0.424 120.568 120.300 -0.260 0.000 3.491 107 Y HA -0.276 4.231 4.550 -0.073 0.000 0.215 107 Y C 0.792 176.528 175.900 -0.273 0.000 1.219 107 Y CA 0.346 58.241 58.100 -0.341 0.000 1.485 107 Y CB -2.304 35.874 38.460 -0.469 0.000 1.450 107 Y HN 0.667 nan 8.280 nan 0.000 0.603 108 A N -0.005 122.732 122.820 -0.138 0.000 2.295 108 A HA 0.810 5.086 4.320 -0.073 0.000 0.318 108 A C -0.034 177.457 177.584 -0.155 0.000 1.134 108 A CA -0.671 51.306 52.037 -0.099 0.000 0.827 108 A CB 0.749 19.706 19.000 -0.072 0.000 1.136 108 A HN 0.202 nan 8.150 nan 0.000 0.493 109 M N 1.035 120.552 119.600 -0.138 0.000 2.404 109 M HA 0.339 4.775 4.480 -0.073 0.000 0.338 109 M C 0.251 176.429 176.300 -0.204 0.000 1.150 109 M CA -0.398 54.715 55.300 -0.311 0.000 1.016 109 M CB 1.636 33.857 32.600 -0.632 0.000 1.672 109 M HN 0.825 nan 8.290 nan 0.000 0.448 110 D N 0.680 120.920 120.400 -0.266 0.000 2.725 110 D HA 0.276 4.872 4.640 -0.073 0.000 0.269 110 D C -0.771 175.503 176.300 -0.044 0.000 1.018 110 D CA 0.908 54.827 54.000 -0.135 0.000 0.956 110 D CB 0.907 41.586 40.800 -0.202 0.000 1.141 110 D HN 0.331 nan 8.370 nan 0.000 0.478 111 V N 1.262 121.109 119.914 -0.112 0.000 2.524 111 V HA 0.329 4.405 4.120 -0.073 0.000 0.297 111 V C -1.322 174.779 176.094 0.011 0.000 1.035 111 V CA -0.853 61.467 62.300 0.034 0.000 0.867 111 V CB 1.731 33.579 31.823 0.042 0.000 1.004 111 V HN 0.057 nan 8.190 nan 0.000 0.426 112 W N 2.616 123.933 121.300 0.028 0.000 2.469 112 W HA 0.708 5.325 4.660 -0.073 0.000 0.320 112 W C 0.963 177.533 176.519 0.084 0.000 1.086 112 W CA -0.104 57.262 57.345 0.035 0.000 1.211 112 W CB 1.435 30.860 29.460 -0.058 0.000 1.298 112 W HN 0.775 nan 8.180 nan 0.000 0.525 113 G N 0.935 109.945 108.800 0.351 0.000 2.653 113 G HA2 0.024 3.941 3.960 -0.073 0.000 0.265 113 G HA3 0.024 3.941 3.960 -0.073 0.000 0.265 113 G C 0.483 175.608 174.900 0.375 0.000 1.237 113 G CA -0.386 44.890 45.100 0.293 0.000 0.946 113 G HN 0.611 nan 8.290 nan 0.000 0.522 114 Q N -0.577 119.397 119.800 0.291 0.000 2.398 114 Q HA 0.301 4.597 4.340 -0.073 0.000 0.204 114 Q C 0.903 177.109 176.000 0.342 0.000 0.932 114 Q CA 0.922 56.893 55.803 0.280 0.000 0.916 114 Q CB -0.116 28.726 28.738 0.172 0.000 1.024 114 Q HN 1.382 nan 8.270 nan 0.000 0.504 115 G N 0.211 109.200 108.800 0.314 0.000 2.675 115 G HA2 -0.148 3.768 3.960 -0.073 0.000 0.686 115 G HA3 -0.148 3.768 3.960 -0.073 0.000 0.686 115 G C -0.835 174.089 174.900 0.039 0.000 1.215 115 G CA -0.256 44.871 45.100 0.045 0.000 0.777 115 G HN 0.148 nan 8.290 nan 0.000 0.638 116 T N 1.725 116.288 114.554 0.015 0.000 2.928 116 T HA 0.629 4.936 4.350 -0.073 0.000 0.296 116 T C 0.286 175.026 174.700 0.068 0.000 1.000 116 T CA -0.086 62.051 62.100 0.061 0.000 0.989 116 T CB 1.553 70.478 68.868 0.096 0.000 1.005 116 T HN 0.856 nan 8.240 nan 0.000 0.442 117 T N 3.003 117.591 114.554 0.057 0.000 2.834 117 T HA 0.400 4.706 4.350 -0.073 0.000 0.298 117 T C 0.143 174.906 174.700 0.106 0.000 0.966 117 T CA -0.384 61.770 62.100 0.090 0.000 1.141 117 T CB 0.413 69.325 68.868 0.073 0.000 0.905 117 T HN 0.326 nan 8.240 nan 0.000 0.535 118 V N 4.042 124.054 119.914 0.163 0.000 2.448 118 V HA 0.425 4.501 4.120 -0.073 0.000 0.295 118 V C 0.334 176.505 176.094 0.128 0.000 1.025 118 V CA -0.773 61.579 62.300 0.087 0.000 0.859 118 V CB 2.027 33.817 31.823 -0.055 0.000 0.988 118 V HN 0.948 nan 8.190 nan 0.000 0.431 119 T N 4.253 118.874 114.554 0.113 0.000 2.794 119 T HA 0.545 4.851 4.350 -0.073 0.000 0.280 119 T C -0.354 174.405 174.700 0.099 0.000 0.987 119 T CA -0.353 61.828 62.100 0.135 0.000 0.993 119 T CB 1.618 70.613 68.868 0.211 0.000 0.939 119 T HN 0.344 nan 8.240 nan 0.000 0.449 120 V N 3.278 123.231 119.914 0.065 0.000 2.347 120 V HA 0.746 4.823 4.120 -0.073 0.000 0.280 120 V C 0.040 176.129 176.094 -0.008 0.000 1.021 120 V CA -0.367 61.947 62.300 0.023 0.000 0.847 120 V CB 1.147 32.974 31.823 0.007 0.000 0.990 120 V HN 0.936 nan 8.190 nan 0.000 0.444 121 S N 2.756 118.435 115.700 -0.035 0.000 2.543 121 S HA 0.357 4.784 4.470 -0.073 0.000 0.274 121 S C 0.576 175.068 174.600 -0.181 0.000 1.149 121 S CA 0.124 58.243 58.200 -0.135 0.000 0.866 121 S CB 2.112 65.195 63.200 -0.196 0.000 1.111 121 S HN 0.910 nan 8.310 nan 0.000 0.457 122 S N 2.318 117.888 115.700 -0.217 0.000 2.575 122 S HA 0.470 4.896 4.470 -0.073 0.000 0.215 122 S C 0.886 175.319 174.600 -0.277 0.000 0.966 122 S CA 0.230 58.314 58.200 -0.193 0.000 0.911 122 S CB -0.169 62.950 63.200 -0.135 0.000 0.780 122 S HN 1.194 nan 8.310 nan 0.000 0.514 123 A N 2.241 124.761 122.820 -0.501 0.000 2.483 123 A HA 0.583 4.859 4.320 -0.073 0.000 0.238 123 A C 0.751 178.018 177.584 -0.527 0.000 1.070 123 A CA -0.001 51.652 52.037 -0.641 0.000 0.770 123 A CB 0.146 18.486 19.000 -1.100 0.000 1.008 123 A HN 0.711 nan 8.150 nan 0.000 0.497 124 S N 0.263 115.840 115.700 -0.205 0.000 2.801 124 S HA 0.629 5.056 4.470 -0.073 0.000 0.312 124 S C 0.062 174.812 174.600 0.250 0.000 1.112 124 S CA -0.415 57.824 58.200 0.065 0.000 0.943 124 S CB 0.225 63.463 63.200 0.063 0.000 1.269 124 S HN 0.736 nan 8.310 nan 0.000 0.558 125 T N 2.066 116.793 114.554 0.288 0.000 2.800 125 T HA 0.167 4.474 4.350 -0.073 0.000 0.283 125 T C -0.135 174.717 174.700 0.253 0.000 0.999 125 T CA 0.646 62.927 62.100 0.301 0.000 1.176 125 T CB -0.661 68.318 68.868 0.187 0.000 0.973 125 T HN 0.572 nan 8.240 nan 0.000 0.519 126 K N 2.293 122.895 120.400 0.335 0.000 2.535 126 K HA 0.530 4.806 4.320 -0.073 0.000 0.250 126 K C 0.050 176.812 176.600 0.271 0.000 0.948 126 K CA -0.725 55.709 56.287 0.244 0.000 0.796 126 K CB 1.666 34.278 32.500 0.187 0.000 1.216 126 K HN 0.693 nan 8.250 nan 0.000 0.432 127 G N 3.566 112.487 108.800 0.202 0.000 2.507 127 G HA2 0.401 4.317 3.960 -0.073 0.000 0.271 127 G HA3 0.401 4.317 3.960 -0.073 0.000 0.271 127 G C -2.443 172.484 174.900 0.045 0.000 1.189 127 G CA -1.094 44.104 45.100 0.164 0.000 0.859 127 G HN 0.443 nan 8.290 nan 0.000 0.542 128 P HA 0.259 nan 4.420 nan 0.000 0.276 128 P C -0.471 176.792 177.300 -0.063 0.000 1.244 128 P CA -0.369 62.721 63.100 -0.017 0.000 0.801 128 P CB 1.464 33.085 31.700 -0.130 0.000 1.006 129 S N 0.335 115.986 115.700 -0.081 0.000 2.462 129 S HA 0.412 4.838 4.470 -0.073 0.000 0.294 129 S C -0.120 174.151 174.600 -0.549 0.000 1.144 129 S CA -0.587 57.435 58.200 -0.296 0.000 1.088 129 S CB 0.740 63.816 63.200 -0.206 0.000 1.009 129 S HN 0.197 nan 8.310 nan 0.000 0.484 130 V N 4.401 123.922 119.914 -0.655 0.000 2.459 130 V HA 0.608 4.684 4.120 -0.073 0.000 0.295 130 V C -1.044 174.630 176.094 -0.700 0.000 1.029 130 V CA -0.545 61.453 62.300 -0.504 0.000 0.874 130 V CB 0.930 32.594 31.823 -0.264 0.000 0.985 130 V HN 0.743 nan 8.190 nan 0.000 0.438 131 F N 4.830 124.800 119.950 0.034 0.000 2.563 131 F HA 0.671 5.192 4.527 -0.009 0.000 0.316 131 F C -2.330 173.505 175.800 0.058 0.000 1.076 131 F CA -2.692 55.332 58.000 0.041 0.000 0.921 131 F CB 2.178 41.203 39.000 0.041 0.000 1.209 131 F HN 0.277 nan 8.300 nan 0.000 0.462 132 P HA 0.291 nan 4.420 nan 0.000 0.278 132 P C -0.956 176.455 177.300 0.186 0.000 1.238 132 P CA -0.225 62.990 63.100 0.192 0.000 0.794 132 P CB 1.212 33.008 31.700 0.160 0.000 0.955 133 L N 1.929 123.261 121.223 0.182 0.000 2.360 133 L HA 0.467 4.763 4.340 -0.073 0.000 0.265 133 L C 0.779 177.717 176.870 0.114 0.000 1.066 133 L CA -0.826 54.097 54.840 0.138 0.000 0.929 133 L CB 0.597 42.742 42.059 0.143 0.000 1.306 133 L HN 0.357 nan 8.230 nan 0.000 0.434 134 A N 5.051 127.928 122.820 0.094 0.000 2.401 134 A HA 0.607 4.883 4.320 -0.073 0.000 0.259 134 A C -2.160 175.455 177.584 0.052 0.000 1.103 134 A CA -1.024 51.063 52.037 0.083 0.000 0.789 134 A CB -0.155 18.890 19.000 0.075 0.000 1.035 134 A HN 0.356 nan 8.150 nan 0.000 0.491 135 P HA 0.353 nan 4.420 nan 0.000 0.274 135 P C -0.291 177.021 177.300 0.021 0.000 1.231 135 P CA -0.036 63.072 63.100 0.013 0.000 0.790 135 P CB 1.271 32.968 31.700 -0.005 0.000 0.951 136 S N -0.935 114.772 115.700 0.012 0.000 2.727 136 S HA 0.301 4.727 4.470 -0.073 0.000 0.278 136 S C 1.186 175.790 174.600 0.006 0.000 1.186 136 S CA 0.077 58.285 58.200 0.013 0.000 0.836 136 S CB 0.402 63.611 63.200 0.015 0.000 1.186 136 S HN 0.412 nan 8.310 nan 0.000 0.499 137 S N 1.056 116.760 115.700 0.007 0.000 2.400 137 S HA -0.248 4.178 4.470 -0.073 0.000 0.232 137 S C 1.642 176.242 174.600 0.000 0.000 1.025 137 S CA 1.471 59.673 58.200 0.003 0.000 0.993 137 S CB -1.043 62.159 63.200 0.004 0.000 0.808 137 S HN 0.949 nan 8.310 nan 0.000 0.478 138 K N 1.632 122.033 120.400 0.002 0.000 2.442 138 K HA 0.024 4.301 4.320 -0.073 0.000 0.198 138 K C 1.531 178.130 176.600 -0.002 0.000 1.042 138 K CA 1.316 57.603 56.287 0.000 0.000 0.958 138 K CB -0.349 32.151 32.500 0.001 0.000 0.766 138 K HN 0.539 nan 8.250 nan 0.000 0.474 139 S N -0.457 115.241 115.700 -0.004 0.000 2.593 139 S HA 0.135 4.561 4.470 -0.073 0.000 0.236 139 S C -0.174 174.415 174.600 -0.018 0.000 0.991 139 S CA -0.780 57.414 58.200 -0.010 0.000 0.963 139 S CB 0.434 63.629 63.200 -0.008 0.000 0.865 139 S HN 0.116 nan 8.310 nan 0.000 0.488 140 T N 2.077 116.623 114.554 -0.014 0.000 2.797 140 T HA 0.646 4.953 4.350 -0.073 0.000 0.279 140 T C -0.897 173.794 174.700 -0.014 0.000 0.991 140 T CA -0.457 61.632 62.100 -0.017 0.000 0.979 140 T CB 1.644 70.505 68.868 -0.011 0.000 0.943 140 T HN 0.220 nan 8.240 nan 0.000 0.444 141 S N 2.277 117.967 115.700 -0.018 0.000 2.733 141 S HA 0.659 5.086 4.470 -0.073 0.000 0.294 141 S C 0.589 175.180 174.600 -0.015 0.000 1.149 141 S CA 0.471 58.662 58.200 -0.014 0.000 1.034 141 S CB 0.212 63.403 63.200 -0.016 0.000 1.015 141 S HN 1.314 nan 8.310 nan 0.000 0.486 142 G N 4.119 112.913 108.800 -0.010 0.000 2.531 142 G HA2 -0.182 3.734 3.960 -0.073 0.000 0.274 142 G HA3 -0.182 3.734 3.960 -0.073 0.000 0.274 142 G C 0.635 175.529 174.900 -0.009 0.000 1.159 142 G CA 0.101 45.196 45.100 -0.009 0.000 0.969 142 G HN 1.753 nan 8.290 nan 0.000 0.554 143 G N -0.112 108.682 108.800 -0.010 0.000 3.702 143 G HA2 0.513 4.429 3.960 -0.073 0.000 0.288 143 G HA3 0.513 4.429 3.960 -0.073 0.000 0.288 143 G C 0.150 175.041 174.900 -0.015 0.000 1.193 143 G CA 1.286 46.381 45.100 -0.008 0.000 0.952 143 G HN 0.940 nan 8.290 nan 0.000 0.544 144 T N 0.458 114.998 114.554 -0.023 0.000 2.879 144 T HA 0.651 4.958 4.350 -0.073 0.000 0.290 144 T C -0.505 174.168 174.700 -0.046 0.000 0.993 144 T CA -0.215 61.861 62.100 -0.039 0.000 0.975 144 T CB 1.903 70.747 68.868 -0.040 0.000 0.981 144 T HN 0.316 nan 8.240 nan 0.000 0.439 145 A N 2.257 125.037 122.820 -0.068 0.000 2.355 145 A HA 0.904 5.180 4.320 -0.073 0.000 0.317 145 A C -0.065 177.450 177.584 -0.115 0.000 1.094 145 A CA -0.833 51.161 52.037 -0.072 0.000 0.764 145 A CB 1.015 19.980 19.000 -0.058 0.000 1.230 145 A HN 1.026 nan 8.150 nan 0.000 0.448 146 A N 1.699 124.463 122.820 -0.092 0.000 2.327 146 A HA 0.743 5.019 4.320 -0.073 0.000 0.283 146 A C -0.213 177.304 177.584 -0.112 0.000 1.127 146 A CA -0.224 51.747 52.037 -0.109 0.000 0.810 146 A CB -0.095 18.874 19.000 -0.051 0.000 1.066 146 A HN 1.729 nan 8.150 nan 0.000 0.492 147 L N -0.304 120.816 121.223 -0.171 0.000 2.397 147 L HA 1.073 5.369 4.340 -0.073 0.000 0.251 147 L C 0.088 176.923 176.870 -0.059 0.000 1.064 147 L CA -0.358 54.424 54.840 -0.098 0.000 0.859 147 L CB 1.528 43.504 42.059 -0.138 0.000 1.468 147 L HN 1.085 nan 8.230 nan 0.000 0.411 148 G N -1.344 107.546 108.800 0.150 0.000 2.554 148 G HA2 0.578 4.495 3.960 -0.073 0.000 0.306 148 G HA3 0.578 4.495 3.960 -0.073 0.000 0.306 148 G C -1.749 173.435 174.900 0.474 0.000 1.320 148 G CA -0.124 45.200 45.100 0.374 0.000 0.800 148 G HN 1.394 nan 8.290 nan 0.000 0.481 149 c N -0.853 118.002 118.600 0.424 0.000 2.535 149 c HA 0.819 5.346 4.570 -0.073 0.000 0.319 149 c C -0.693 173.512 174.090 0.193 0.000 1.171 149 c CA -1.111 55.356 56.329 0.229 0.000 1.394 149 c CB 0.415 42.962 42.510 0.061 0.000 1.990 149 c HN 1.015 nan 8.230 nan 0.000 0.466 150 L N 4.175 125.510 121.223 0.187 0.000 2.289 150 L HA 0.769 5.066 4.340 -0.073 0.000 0.285 150 L C -0.431 176.534 176.870 0.157 0.000 1.049 150 L CA -0.221 54.738 54.840 0.198 0.000 0.804 150 L CB 1.537 43.748 42.059 0.252 0.000 1.195 150 L HN 0.717 nan 8.230 nan 0.000 0.428 151 V N 5.963 125.969 119.914 0.154 0.000 2.293 151 V HA 0.467 4.543 4.120 -0.073 0.000 0.275 151 V C 0.002 176.238 176.094 0.237 0.000 1.021 151 V CA -0.755 61.612 62.300 0.112 0.000 0.815 151 V CB 0.745 32.605 31.823 0.062 0.000 1.025 151 V HN 0.643 nan 8.190 nan 0.000 0.448 152 K N 2.429 122.955 120.400 0.210 0.000 2.123 152 K HA 0.396 4.672 4.320 -0.073 0.000 0.259 152 K C -0.216 176.513 176.600 0.215 0.000 0.960 152 K CA -0.481 55.949 56.287 0.239 0.000 0.872 152 K CB 1.247 33.937 32.500 0.317 0.000 1.079 152 K HN 0.645 nan 8.250 nan 0.000 0.440 153 D N 1.323 121.799 120.400 0.127 0.000 2.746 153 D HA -0.208 4.388 4.640 -0.073 0.000 0.241 153 D C -0.642 175.726 176.300 0.113 0.000 1.140 153 D CA 1.037 55.078 54.000 0.069 0.000 0.707 153 D CB -1.682 39.170 40.800 0.086 0.000 1.034 153 D HN 0.484 nan 8.370 nan 0.000 0.423 154 Y N -1.640 118.705 120.300 0.074 0.000 2.621 154 Y HA 0.820 5.331 4.550 -0.065 0.000 0.334 154 Y C -0.658 175.394 175.900 0.253 0.000 1.074 154 Y CA -1.709 56.392 58.100 0.002 0.000 1.149 154 Y CB 1.454 39.698 38.460 -0.359 0.000 1.302 154 Y HN -0.030 nan 8.280 nan 0.000 0.501 155 F N 2.441 122.552 119.950 0.267 0.000 2.672 155 F HA 0.566 5.046 4.527 -0.078 0.000 0.311 155 F C -2.910 173.137 175.800 0.413 0.000 1.113 155 F CA -2.042 56.161 58.000 0.339 0.000 0.996 155 F CB 2.276 41.384 39.000 0.180 0.000 1.286 155 F HN 0.450 nan 8.300 nan 0.000 0.441 156 P HA 0.195 nan 4.420 nan 0.000 0.302 156 P C -0.970 176.279 177.300 -0.086 0.000 1.307 156 P CA -0.205 62.512 63.100 -0.638 0.000 0.754 156 P CB 0.915 32.298 31.700 -0.529 0.000 1.298 157 E N 0.163 120.139 120.200 -0.372 0.000 2.422 157 E HA 0.159 4.465 4.350 -0.073 0.000 0.260 157 E C -1.723 174.826 176.600 -0.085 0.000 1.108 157 E CA -0.950 55.325 56.400 -0.209 0.000 0.943 157 E CB -0.463 28.967 29.700 -0.450 0.000 0.961 157 E HN 0.462 nan 8.360 nan 0.000 0.443 158 P HA 0.311 nan 4.420 nan 0.000 0.289 158 P C -1.074 176.215 177.300 -0.019 0.000 1.302 158 P CA -0.630 62.450 63.100 -0.033 0.000 0.923 158 P CB 1.374 33.035 31.700 -0.064 0.000 1.238 159 V N 0.925 120.746 119.914 -0.155 0.000 2.547 159 V HA 0.528 4.604 4.120 -0.073 0.000 0.299 159 V C 0.451 176.454 176.094 -0.152 0.000 1.040 159 V CA -0.148 61.992 62.300 -0.267 0.000 0.913 159 V CB 1.735 33.149 31.823 -0.681 0.000 0.992 159 V HN 0.880 nan 8.190 nan 0.000 0.449 160 T N 1.897 116.374 114.554 -0.128 0.000 2.885 160 T HA 0.833 5.139 4.350 -0.073 0.000 0.285 160 T C -0.908 173.723 174.700 -0.114 0.000 1.019 160 T CA -0.723 61.318 62.100 -0.099 0.000 1.010 160 T CB 1.810 70.632 68.868 -0.077 0.000 1.022 160 T HN 0.330 nan 8.240 nan 0.000 0.466 161 V N 2.444 122.300 119.914 -0.097 0.000 2.656 161 V HA 0.769 4.845 4.120 -0.073 0.000 0.307 161 V C 0.085 176.113 176.094 -0.110 0.000 1.051 161 V CA -0.780 61.434 62.300 -0.143 0.000 0.893 161 V CB 1.831 33.570 31.823 -0.140 0.000 0.999 161 V HN 1.302 nan 8.190 nan 0.000 0.426 162 S N 2.327 117.927 115.700 -0.167 0.000 2.715 162 S HA 0.831 5.257 4.470 -0.073 0.000 0.307 162 S C -1.647 172.830 174.600 -0.205 0.000 1.119 162 S CA -0.796 57.362 58.200 -0.070 0.000 0.937 162 S CB 1.915 65.100 63.200 -0.024 0.000 1.150 162 S HN 0.534 nan 8.310 nan 0.000 0.521 163 W N 0.596 121.908 121.300 0.021 0.000 2.702 163 W HA 0.538 5.174 4.660 -0.041 0.000 0.331 163 W C -0.221 176.330 176.519 0.053 0.000 1.049 163 W CA -0.231 57.143 57.345 0.050 0.000 1.230 163 W CB 0.910 30.410 29.460 0.067 0.000 1.408 163 W HN 0.832 nan 8.180 nan 0.000 0.492 164 N N 1.682 120.519 118.700 0.228 0.000 2.727 164 N HA -0.240 4.456 4.740 -0.073 0.000 0.249 164 N C 0.234 175.790 175.510 0.075 0.000 1.048 164 N CA 1.632 54.768 53.050 0.144 0.000 0.714 164 N CB -1.721 36.871 38.487 0.175 0.000 0.959 164 N HN 0.517 nan 8.380 nan 0.000 0.544 165 S N -2.879 112.841 115.700 0.035 0.000 3.473 165 S HA -0.160 4.266 4.470 -0.073 0.000 0.339 165 S C 1.374 175.991 174.600 0.027 0.000 1.148 165 S CA 1.851 60.058 58.200 0.011 0.000 0.969 165 S CB -1.529 61.673 63.200 0.004 0.000 0.936 165 S HN 1.669 nan 8.310 nan 0.000 0.530 166 G N -0.610 108.224 108.800 0.057 0.000 2.176 166 G HA2 -0.114 3.803 3.960 -0.073 0.000 0.232 166 G HA3 -0.114 3.803 3.960 -0.073 0.000 0.232 166 G C 0.880 175.821 174.900 0.068 0.000 0.986 166 G CA 0.883 46.019 45.100 0.061 0.000 0.643 166 G HN 1.633 nan 8.290 nan 0.000 0.522 167 A N -0.853 122.011 122.820 0.073 0.000 1.972 167 A HA 0.471 4.748 4.320 -0.073 0.000 0.219 167 A C 1.259 178.897 177.584 0.090 0.000 1.169 167 A CA 1.787 53.865 52.037 0.069 0.000 0.635 167 A CB 0.004 19.040 19.000 0.059 0.000 0.810 167 A HN 1.316 nan 8.150 nan 0.000 0.446 168 L N 0.771 122.077 121.223 0.138 0.000 2.276 168 L HA 0.478 4.775 4.340 -0.073 0.000 0.286 168 L C 0.854 177.804 176.870 0.133 0.000 1.024 168 L CA 0.877 55.805 54.840 0.147 0.000 0.826 168 L CB 1.377 43.575 42.059 0.232 0.000 1.211 168 L HN 0.295 nan 8.230 nan 0.000 0.422 169 T N -1.035 113.565 114.554 0.075 0.000 3.010 169 T HA 0.144 4.450 4.350 -0.073 0.000 0.252 169 T C 0.794 175.506 174.700 0.019 0.000 0.963 169 T CA 0.412 62.547 62.100 0.058 0.000 0.952 169 T CB -0.141 68.755 68.868 0.047 0.000 1.182 169 T HN 0.462 nan 8.240 nan 0.000 0.495 170 S N 1.165 116.871 115.700 0.009 0.000 2.515 170 S HA 0.432 4.859 4.470 -0.073 0.000 0.285 170 S C 1.592 176.163 174.600 -0.047 0.000 1.265 170 S CA 0.837 59.029 58.200 -0.012 0.000 1.079 170 S CB -0.684 62.512 63.200 -0.006 0.000 0.877 170 S HN 1.471 nan 8.310 nan 0.000 0.493 171 G N 3.107 111.876 108.800 -0.052 0.000 2.175 171 G HA2 -0.219 3.698 3.960 -0.073 0.000 0.244 171 G HA3 -0.219 3.698 3.960 -0.073 0.000 0.244 171 G C 0.081 174.915 174.900 -0.110 0.000 0.982 171 G CA 0.006 45.055 45.100 -0.085 0.000 0.641 171 G HN 0.963 nan 8.290 nan 0.000 0.527 172 V N 0.898 120.762 119.914 -0.084 0.000 2.530 172 V HA 0.574 4.651 4.120 -0.073 0.000 0.282 172 V C 0.262 176.361 176.094 0.009 0.000 1.048 172 V CA -0.019 62.235 62.300 -0.076 0.000 0.997 172 V CB 1.445 33.279 31.823 0.017 0.000 0.987 172 V HN 0.478 nan 8.190 nan 0.000 0.477 173 H N 2.129 121.128 119.070 -0.118 0.000 2.744 173 H HA 0.496 5.009 4.556 -0.072 0.000 0.339 173 H C -0.482 174.714 175.328 -0.219 0.000 1.004 173 H CA -0.218 55.698 56.048 -0.220 0.000 1.257 173 H CB 1.481 31.013 29.762 -0.384 0.000 1.552 173 H HN 0.652 nan 8.280 nan 0.000 0.522 174 T N 6.201 120.464 114.554 -0.484 0.000 2.749 174 T HA 0.260 4.567 4.350 -0.073 0.000 0.287 174 T C -0.216 174.232 174.700 -0.420 0.000 0.970 174 T CA -0.375 61.578 62.100 -0.246 0.000 0.980 174 T CB -0.056 68.766 68.868 -0.077 0.000 0.924 174 T HN 0.272 nan 8.240 nan 0.000 0.456 175 F N 3.587 123.533 119.950 -0.007 0.000 2.403 175 F HA 0.395 4.875 4.527 -0.077 0.000 0.320 175 F C -1.526 174.297 175.800 0.037 0.000 1.176 175 F CA -2.056 55.973 58.000 0.049 0.000 1.206 175 F CB 0.051 39.133 39.000 0.137 0.000 1.235 175 F HN 0.357 nan 8.300 nan 0.000 0.565 176 P HA 0.244 nan 4.420 nan 0.000 0.272 176 P C -1.172 176.253 177.300 0.208 0.000 1.240 176 P CA -0.517 62.688 63.100 0.175 0.000 0.791 176 P CB 0.453 32.245 31.700 0.154 0.000 0.978 177 A N 1.276 124.198 122.820 0.169 0.000 2.386 177 A HA 0.466 4.742 4.320 -0.073 0.000 0.248 177 A C 0.188 177.899 177.584 0.212 0.000 1.082 177 A CA -0.360 51.799 52.037 0.203 0.000 0.789 177 A CB -0.204 18.892 19.000 0.160 0.000 1.025 177 A HN 0.443 nan 8.150 nan 0.000 0.490 178 V N 0.226 120.256 119.914 0.193 0.000 2.617 178 V HA 0.713 4.789 4.120 -0.073 0.000 0.298 178 V C -0.251 175.924 176.094 0.135 0.000 1.048 178 V CA -0.930 61.456 62.300 0.144 0.000 0.964 178 V CB 1.167 33.033 31.823 0.071 0.000 1.004 178 V HN 0.861 nan 8.190 nan 0.000 0.466 179 L N 3.531 124.766 121.223 0.021 0.000 2.287 179 L HA 0.571 4.867 4.340 -0.073 0.000 0.287 179 L C 0.110 176.892 176.870 -0.146 0.000 1.022 179 L CA 0.260 54.956 54.840 -0.239 0.000 0.814 179 L CB 1.281 43.161 42.059 -0.298 0.000 1.217 179 L HN 0.922 nan 8.230 nan 0.000 0.420 180 Q N 1.599 121.301 119.800 -0.163 0.000 2.171 180 Q HA 0.328 4.625 4.340 -0.073 0.000 0.217 180 Q C 1.098 177.037 176.000 -0.101 0.000 0.995 180 Q CA 0.131 55.876 55.803 -0.097 0.000 0.979 180 Q CB 1.009 29.702 28.738 -0.075 0.000 1.152 180 Q HN 0.786 nan 8.270 nan 0.000 0.525 181 S N -0.868 114.789 115.700 -0.071 0.000 2.481 181 S HA -0.144 4.282 4.470 -0.073 0.000 0.231 181 S C 1.795 176.348 174.600 -0.079 0.000 0.996 181 S CA 0.889 59.050 58.200 -0.066 0.000 0.942 181 S CB -0.339 62.834 63.200 -0.046 0.000 0.768 181 S HN 0.647 nan 8.310 nan 0.000 0.520 182 S N 1.280 116.930 115.700 -0.084 0.000 2.500 182 S HA 0.227 4.653 4.470 -0.073 0.000 0.239 182 S C 1.721 176.238 174.600 -0.138 0.000 0.989 182 S CA 0.756 58.899 58.200 -0.094 0.000 0.951 182 S CB -1.135 62.019 63.200 -0.076 0.000 0.759 182 S HN 1.554 nan 8.310 nan 0.000 0.523 183 G N 0.329 109.028 108.800 -0.169 0.000 2.136 183 G HA2 -0.197 3.720 3.960 -0.073 0.000 0.242 183 G HA3 -0.197 3.720 3.960 -0.073 0.000 0.242 183 G C -0.205 174.530 174.900 -0.276 0.000 0.989 183 G CA 0.356 45.317 45.100 -0.232 0.000 0.682 183 G HN 0.575 nan 8.290 nan 0.000 0.522 184 L N -0.939 120.146 121.223 -0.231 0.000 2.333 184 L HA 0.716 5.013 4.340 -0.073 0.000 0.269 184 L C 0.288 176.967 176.870 -0.318 0.000 1.010 184 L CA -1.631 53.110 54.840 -0.166 0.000 0.818 184 L CB 1.317 43.332 42.059 -0.072 0.000 1.306 184 L HN 0.074 nan 8.230 nan 0.000 0.430 185 Y N -0.181 119.950 120.300 -0.282 0.000 2.354 185 Y HA 0.483 4.987 4.550 -0.077 0.000 0.322 185 Y C 0.379 175.964 175.900 -0.526 0.000 1.253 185 Y CA -0.174 57.630 58.100 -0.493 0.000 1.272 185 Y CB 1.810 39.736 38.460 -0.890 0.000 1.255 185 Y HN 0.426 nan 8.280 nan 0.000 0.500 186 S N 1.927 117.596 115.700 -0.052 0.000 2.548 186 S HA 0.705 5.131 4.470 -0.073 0.000 0.276 186 S C -1.546 173.192 174.600 0.231 0.000 1.129 186 S CA -0.772 57.501 58.200 0.121 0.000 0.931 186 S CB 1.393 64.654 63.200 0.101 0.000 1.068 186 S HN 0.515 nan 8.310 nan 0.000 0.480 187 L N -0.278 121.142 121.223 0.329 0.000 2.301 187 L HA 0.975 5.271 4.340 -0.073 0.000 0.249 187 L C -0.402 176.603 176.870 0.226 0.000 1.069 187 L CA -0.609 54.387 54.840 0.261 0.000 0.865 187 L CB 1.129 43.359 42.059 0.285 0.000 1.467 187 L HN 0.455 nan 8.230 nan 0.000 0.419 188 S N -0.572 115.285 115.700 0.262 0.000 2.566 188 S HA 0.782 5.209 4.470 -0.073 0.000 0.298 188 S C -0.927 173.929 174.600 0.427 0.000 1.083 188 S CA -0.596 57.782 58.200 0.298 0.000 0.978 188 S CB 1.662 64.994 63.200 0.220 0.000 1.073 188 S HN 0.800 nan 8.310 nan 0.000 0.491 189 S N 1.326 117.256 115.700 0.385 0.000 2.519 189 S HA 0.696 5.123 4.470 -0.073 0.000 0.309 189 S C -0.963 173.957 174.600 0.533 0.000 1.100 189 S CA -0.513 57.955 58.200 0.446 0.000 1.059 189 S CB 1.081 64.526 63.200 0.408 0.000 1.008 189 S HN 0.538 nan 8.310 nan 0.000 0.478 190 V N 5.205 125.350 119.914 0.385 0.000 2.815 190 V HA 0.917 4.994 4.120 -0.073 0.000 0.314 190 V C -0.854 175.140 176.094 -0.167 0.000 1.064 190 V CA -0.369 62.029 62.300 0.163 0.000 0.952 190 V CB 1.999 33.964 31.823 0.236 0.000 1.020 190 V HN 0.730 nan 8.190 nan 0.000 0.439 191 V N 4.333 123.964 119.914 -0.470 0.000 2.888 191 V HA 0.633 4.710 4.120 -0.073 0.000 0.309 191 V C -0.361 175.476 176.094 -0.428 0.000 1.114 191 V CA -0.080 61.866 62.300 -0.590 0.000 0.940 191 V CB 2.686 33.868 31.823 -1.069 0.000 1.021 191 V HN 1.016 nan 8.190 nan 0.000 0.426 192 T N 5.324 119.696 114.554 -0.304 0.000 2.771 192 T HA 0.714 5.020 4.350 -0.073 0.000 0.281 192 T C -0.653 173.906 174.700 -0.235 0.000 0.982 192 T CA -0.092 61.872 62.100 -0.227 0.000 0.978 192 T CB 1.146 69.930 68.868 -0.140 0.000 0.930 192 T HN 1.139 nan 8.240 nan 0.000 0.447 193 V N 2.778 122.551 119.914 -0.235 0.000 3.130 193 V HA 0.817 4.894 4.120 -0.073 0.000 0.310 193 V C -3.080 172.963 176.094 -0.084 0.000 1.158 193 V CA -3.201 58.986 62.300 -0.190 0.000 1.029 193 V CB 1.705 33.292 31.823 -0.393 0.000 1.057 193 V HN 0.509 nan 8.190 nan 0.000 0.436 194 P HA 0.215 nan 4.420 nan 0.000 0.268 194 P C 0.915 178.221 177.300 0.011 0.000 1.204 194 P CA 0.442 63.543 63.100 0.002 0.000 0.768 194 P CB 1.008 32.724 31.700 0.026 0.000 0.842 195 S N 1.022 116.723 115.700 0.001 0.000 2.447 195 S HA -0.141 4.286 4.470 -0.073 0.000 0.233 195 S C 1.672 176.290 174.600 0.029 0.000 1.006 195 S CA 1.312 59.517 58.200 0.008 0.000 0.957 195 S CB -1.148 62.051 63.200 -0.001 0.000 0.773 195 S HN 0.494 nan 8.310 nan 0.000 0.507 196 S N 1.991 117.709 115.700 0.029 0.000 2.489 196 S HA -0.018 4.408 4.470 -0.073 0.000 0.228 196 S C 1.845 176.474 174.600 0.048 0.000 0.995 196 S CA 0.712 58.931 58.200 0.032 0.000 0.934 196 S CB -0.702 62.512 63.200 0.024 0.000 0.771 196 S HN 0.754 nan 8.310 nan 0.000 0.522 197 S N 1.041 116.785 115.700 0.073 0.000 2.562 197 S HA 0.167 4.593 4.470 -0.073 0.000 0.221 197 S C 1.571 176.252 174.600 0.135 0.000 0.975 197 S CA -0.060 58.202 58.200 0.103 0.000 0.918 197 S CB -0.498 62.799 63.200 0.163 0.000 0.772 197 S HN 0.298 nan 8.310 nan 0.000 0.531 198 L N 2.311 123.613 121.223 0.131 0.000 2.141 198 L HA 0.176 4.473 4.340 -0.073 0.000 0.209 198 L C 2.626 179.554 176.870 0.097 0.000 1.094 198 L CA 1.536 56.465 54.840 0.148 0.000 0.763 198 L CB -1.713 40.405 42.059 0.099 0.000 0.908 198 L HN 0.529 nan 8.230 nan 0.000 0.437 199 G N -1.938 106.899 108.800 0.062 0.000 2.471 199 G HA2 -0.173 3.743 3.960 -0.073 0.000 0.219 199 G HA3 -0.173 3.743 3.960 -0.073 0.000 0.219 199 G C 1.379 176.293 174.900 0.024 0.000 1.125 199 G CA 1.383 46.507 45.100 0.040 0.000 0.775 199 G HN 0.484 nan 8.290 nan 0.000 0.548 200 T N -4.135 110.429 114.554 0.015 0.000 3.028 200 T HA 0.269 4.576 4.350 -0.073 0.000 0.262 200 T C 0.513 175.178 174.700 -0.058 0.000 0.916 200 T CA -0.120 61.973 62.100 -0.012 0.000 0.873 200 T CB 0.359 69.224 68.868 -0.006 0.000 1.232 200 T HN 0.153 nan 8.240 nan 0.000 0.529 201 Q N 2.391 122.131 119.800 -0.101 0.000 2.271 201 Q HA 0.553 4.850 4.340 -0.073 0.000 0.258 201 Q C -0.869 174.856 176.000 -0.458 0.000 0.936 201 Q CA -0.050 55.587 55.803 -0.278 0.000 0.909 201 Q CB 1.388 29.924 28.738 -0.336 0.000 1.253 201 Q HN 0.182 nan 8.270 nan 0.000 0.440 202 T N 4.746 119.066 114.554 -0.390 0.000 2.832 202 T HA 0.310 4.616 4.350 -0.073 0.000 0.296 202 T C -1.056 173.366 174.700 -0.463 0.000 0.968 202 T CA 0.261 62.183 62.100 -0.297 0.000 1.107 202 T CB 0.047 68.843 68.868 -0.120 0.000 0.916 202 T HN 0.378 nan 8.240 nan 0.000 0.517 203 Y N 2.599 122.974 120.300 0.125 0.000 2.331 203 Y HA 0.585 5.088 4.550 -0.077 0.000 0.334 203 Y C 0.058 176.120 175.900 0.271 0.000 0.960 203 Y CA -1.138 57.097 58.100 0.225 0.000 1.130 203 Y CB 0.998 39.594 38.460 0.227 0.000 1.164 203 Y HN 0.468 nan 8.280 nan 0.000 0.458 204 I N 4.015 124.821 120.570 0.392 0.000 2.447 204 I HA 0.357 4.484 4.170 -0.073 0.000 0.287 204 I C -0.540 175.531 176.117 -0.077 0.000 1.023 204 I CA -0.826 60.560 61.300 0.143 0.000 1.083 204 I CB 1.188 39.218 38.000 0.051 0.000 1.245 204 I HN 0.704 nan 8.210 nan 0.000 0.434 205 c N 3.341 121.652 118.600 -0.482 0.000 2.463 205 c HA 0.586 5.113 4.570 -0.073 0.000 0.380 205 c C -0.128 173.667 174.090 -0.491 0.000 1.264 205 c CA -0.689 55.041 56.329 -0.999 0.000 2.161 205 c CB -0.338 41.330 42.510 -1.404 0.000 2.515 205 c HN 0.833 nan 8.230 nan 0.000 0.565 206 N N 1.991 120.429 118.700 -0.436 0.000 2.518 206 N HA 0.523 5.219 4.740 -0.073 0.000 0.254 206 N C -1.182 174.183 175.510 -0.242 0.000 0.979 206 N CA -0.497 52.404 53.050 -0.249 0.000 0.930 206 N CB 1.770 40.157 38.487 -0.167 0.000 1.152 206 N HN 0.625 nan 8.380 nan 0.000 0.505 207 V N 2.218 122.007 119.914 -0.210 0.000 2.370 207 V HA 0.317 4.394 4.120 -0.073 0.000 0.279 207 V C -0.158 175.851 176.094 -0.142 0.000 1.029 207 V CA -0.705 61.481 62.300 -0.191 0.000 0.870 207 V CB 0.877 32.582 31.823 -0.196 0.000 0.984 207 V HN 0.656 nan 8.190 nan 0.000 0.451 208 N N 2.161 120.784 118.700 -0.129 0.000 2.392 208 N HA 0.396 5.092 4.740 -0.073 0.000 0.283 208 N C -0.667 174.807 175.510 -0.059 0.000 1.003 208 N CA -0.500 52.496 53.050 -0.089 0.000 0.892 208 N CB 0.922 39.357 38.487 -0.086 0.000 1.193 208 N HN 0.797 nan 8.380 nan 0.000 0.487 209 H N 2.485 121.458 119.070 -0.162 0.000 2.569 209 H HA 0.175 4.680 4.556 -0.084 0.000 0.247 209 H C 0.309 175.578 175.328 -0.098 0.000 1.346 209 H CA -0.248 55.697 56.048 -0.171 0.000 1.502 209 H CB 0.537 30.186 29.762 -0.189 0.000 1.512 209 H HN 0.523 nan 8.280 nan 0.000 0.502 210 K N 2.478 122.730 120.400 -0.246 0.000 2.059 210 K HA -0.132 4.144 4.320 -0.073 0.000 0.212 210 K C -0.940 175.467 176.600 -0.320 0.000 1.050 210 K CA 2.079 58.228 56.287 -0.229 0.000 0.927 210 K CB -0.435 31.971 32.500 -0.157 0.000 0.714 210 K HN 0.444 nan 8.250 nan 0.000 0.447 211 P HA -0.167 nan 4.420 nan 0.000 0.217 211 P C 0.763 177.896 177.300 -0.277 0.000 1.148 211 P CA 1.602 64.475 63.100 -0.377 0.000 0.828 211 P CB 0.075 31.547 31.700 -0.380 0.000 0.783 212 S N -3.340 112.148 115.700 -0.352 0.000 2.568 212 S HA 0.149 4.576 4.470 -0.073 0.000 0.232 212 S C 0.544 175.124 174.600 -0.034 0.000 0.975 212 S CA -0.415 57.756 58.200 -0.048 0.000 0.949 212 S CB -0.939 62.379 63.200 0.198 0.000 0.829 212 S HN -0.055 nan 8.310 nan 0.000 0.479 213 N N 1.459 120.103 118.700 -0.093 0.000 2.727 213 N HA -0.115 4.581 4.740 -0.073 0.000 0.249 213 N C -1.033 174.460 175.510 -0.028 0.000 1.048 213 N CA 1.358 54.372 53.050 -0.059 0.000 0.714 213 N CB -1.784 36.682 38.487 -0.035 0.000 0.959 213 N HN 0.593 nan 8.380 nan 0.000 0.544 214 T N 0.410 114.956 114.554 -0.013 0.000 2.863 214 T HA 0.488 4.795 4.350 -0.073 0.000 0.285 214 T C 0.229 174.920 174.700 -0.014 0.000 1.009 214 T CA -0.647 61.458 62.100 0.008 0.000 0.989 214 T CB 2.810 71.711 68.868 0.055 0.000 1.004 214 T HN 0.148 nan 8.240 nan 0.000 0.455 215 K N 2.257 122.637 120.400 -0.033 0.000 2.397 215 K HA 0.685 4.961 4.320 -0.073 0.000 0.253 215 K C -1.692 174.869 176.600 -0.064 0.000 0.932 215 K CA -0.663 55.591 56.287 -0.054 0.000 0.795 215 K CB 1.445 33.911 32.500 -0.056 0.000 1.159 215 K HN 0.375 nan 8.250 nan 0.000 0.424 216 V N 3.473 123.334 119.914 -0.090 0.000 2.487 216 V HA 0.309 4.385 4.120 -0.073 0.000 0.298 216 V C -0.964 175.058 176.094 -0.120 0.000 1.028 216 V CA -0.935 61.305 62.300 -0.101 0.000 0.860 216 V CB 1.766 33.516 31.823 -0.122 0.000 0.991 216 V HN 0.786 nan 8.190 nan 0.000 0.427 217 D N 3.779 124.119 120.400 -0.100 0.000 2.217 217 D HA 0.573 5.169 4.640 -0.073 0.000 0.243 217 D C -0.376 175.869 176.300 -0.092 0.000 1.054 217 D CA -0.479 53.458 54.000 -0.105 0.000 0.838 217 D CB 2.315 43.071 40.800 -0.074 0.000 1.162 217 D HN 0.477 nan 8.370 nan 0.000 0.472 218 K N 1.561 121.898 120.400 -0.106 0.000 2.541 218 K HA 0.256 4.533 4.320 -0.073 0.000 0.250 218 K C -0.954 175.638 176.600 -0.014 0.000 0.950 218 K CA -0.809 55.440 56.287 -0.063 0.000 0.805 218 K CB 1.425 33.873 32.500 -0.087 0.000 1.166 218 K HN 0.143 nan 8.250 nan 0.000 0.430 219 K N 3.348 123.766 120.400 0.030 0.000 2.276 219 K HA 0.367 4.643 4.320 -0.073 0.000 0.283 219 K C -1.111 175.567 176.600 0.130 0.000 1.044 219 K CA -0.618 55.721 56.287 0.086 0.000 0.944 219 K CB 0.905 33.443 32.500 0.064 0.000 1.012 219 K HN 0.391 nan 8.250 nan 0.000 0.472 220 V N 5.715 125.760 119.914 0.218 0.000 2.378 220 V HA 0.231 4.308 4.120 -0.073 0.000 0.288 220 V C -0.433 175.791 176.094 0.215 0.000 1.016 220 V CA -0.604 61.833 62.300 0.229 0.000 0.840 220 V CB 1.088 33.109 31.823 0.330 0.000 0.994 220 V HN 0.963 nan 8.190 nan 0.000 0.431 221 E N 5.518 125.810 120.200 0.154 0.000 2.320 221 E HA 0.694 5.001 4.350 -0.073 0.000 0.264 221 E C -2.985 173.677 176.600 0.105 0.000 0.923 221 E CA -2.567 53.913 56.400 0.133 0.000 0.796 221 E CB 1.878 31.639 29.700 0.101 0.000 1.262 221 E HN 0.321 nan 8.360 nan 0.000 0.428 222 P HA 0.017 nan 4.420 nan 0.000 0.269 222 P C -0.731 176.604 177.300 0.057 0.000 1.209 222 P CA -0.124 63.017 63.100 0.068 0.000 0.776 222 P CB 0.432 32.168 31.700 0.060 0.000 0.876 223 K N 0.000 120.429 120.400 0.049 0.000 2.780 223 K HA 0.000 4.276 4.320 -0.073 0.000 0.191 223 K CA 0.000 56.312 56.287 0.041 0.000 0.838 223 K CB 0.000 32.522 32.500 0.037 0.000 1.064 223 K HN 0.000 nan 8.250 nan 0.000 0.543