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 3ghw_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGSLNCIVAV SQNMGIGKNG DLPWPPLRNE FRYFQRMTTT SSVEGKQNLV DATA SEQUENCE IMGKKTWFSI PEKNRPLKGR INLVLSRELK EPPQGAHFLS RSLDDALKLT DATA SEQUENCE EQPELANKVD MVWIVGGSSV YKEAMNHPGH LKLFVTRIMQ DFESDTFFPE DATA SEQUENCE IDLEKYKLLP EYPGVLSDVQ EEKGIKYKFE VYEKND 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.082 176.094 -0.020 0.000 1.182 1 V CA 0.000 62.286 62.300 -0.024 0.000 1.235 1 V CB 0.000 31.804 31.823 -0.032 0.000 1.184 2 G N 1.796 110.578 108.800 -0.029 0.000 3.022 2 G HA2 0.603 4.554 3.960 -0.015 0.000 0.157 2 G HA3 0.603 4.554 3.960 -0.015 0.000 0.157 2 G C 0.444 175.304 174.900 -0.066 0.000 1.468 2 G CA 0.334 45.415 45.100 -0.032 0.000 1.058 2 G HN 1.228 nan 8.290 nan 0.000 0.581 3 S N -1.021 114.617 115.700 -0.103 0.000 2.600 3 S HA 0.488 4.949 4.470 -0.015 0.000 0.265 3 S C -0.438 174.028 174.600 -0.224 0.000 1.325 3 S CA -0.391 57.709 58.200 -0.167 0.000 1.002 3 S CB 1.344 64.425 63.200 -0.198 0.000 0.921 3 S HN 0.647 nan 8.310 nan 0.000 0.554 4 L N 1.781 122.870 121.223 -0.223 0.000 2.322 4 L HA 0.633 4.964 4.340 -0.015 0.000 0.281 4 L C -1.078 175.645 176.870 -0.245 0.000 1.014 4 L CA -0.263 54.450 54.840 -0.212 0.000 0.815 4 L CB 1.113 43.106 42.059 -0.109 0.000 1.247 4 L HN 0.845 nan 8.230 nan 0.000 0.421 5 N N 3.526 122.041 118.700 -0.309 0.000 2.308 5 N HA 0.446 5.177 4.740 -0.015 0.000 0.283 5 N C -1.633 173.872 175.510 -0.008 0.000 1.105 5 N CA -0.430 52.435 53.050 -0.307 0.000 0.840 5 N CB 1.885 39.712 38.487 -1.100 0.000 1.633 5 N HN 0.493 nan 8.380 nan 0.000 0.476 6 C N 1.171 120.611 119.300 0.234 0.000 2.454 6 C HA 0.700 5.151 4.460 -0.015 0.000 0.336 6 C C 0.412 175.762 174.990 0.600 0.000 1.189 6 C CA -0.627 58.659 59.018 0.447 0.000 1.877 6 C CB 0.768 28.766 27.740 0.429 0.000 2.348 6 C HN 0.714 nan 8.230 nan 0.000 0.508 7 I N 1.802 122.768 120.570 0.660 0.000 2.619 7 I HA 0.819 4.980 4.170 -0.015 0.000 0.292 7 I C -1.278 175.115 176.117 0.461 0.000 1.100 7 I CA -0.218 61.423 61.300 0.568 0.000 1.043 7 I CB 1.545 39.837 38.000 0.487 0.000 1.239 7 I HN 0.508 nan 8.210 nan 0.000 0.420 8 V N 6.184 126.248 119.914 0.250 0.000 3.147 8 V HA 0.874 4.985 4.120 -0.015 0.000 0.299 8 V C -1.335 174.787 176.094 0.048 0.000 1.302 8 V CA -0.163 62.180 62.300 0.072 0.000 1.015 8 V CB 2.195 33.718 31.823 -0.499 0.000 1.086 8 V HN 0.908 nan 8.190 nan 0.000 0.437 9 A N 3.712 126.584 122.820 0.087 0.000 2.330 9 A HA 0.922 5.232 4.320 -0.015 0.000 0.327 9 A C -1.145 176.470 177.584 0.052 0.000 1.155 9 A CA -0.437 51.615 52.037 0.025 0.000 0.803 9 A CB 1.741 20.775 19.000 0.056 0.000 1.208 9 A HN 1.652 nan 8.150 nan 0.000 0.477 10 V N 2.645 122.492 119.914 -0.111 0.000 2.808 10 V HA 0.645 4.756 4.120 -0.015 0.000 0.308 10 V C 0.276 176.341 176.094 -0.047 0.000 1.099 10 V CA 0.102 62.407 62.300 0.009 0.000 0.920 10 V CB 2.290 34.044 31.823 -0.115 0.000 1.014 10 V HN 1.476 nan 8.190 nan 0.000 0.425 11 S N 4.083 119.880 115.700 0.163 0.000 2.634 11 S HA 0.193 4.654 4.470 -0.015 0.000 0.261 11 S C 0.995 175.678 174.600 0.138 0.000 1.271 11 S CA 0.578 58.883 58.200 0.175 0.000 0.985 11 S CB 0.988 64.476 63.200 0.480 0.000 0.968 11 S HN 0.935 nan 8.310 nan 0.000 0.568 12 Q N 0.977 120.848 119.800 0.119 0.000 2.170 12 Q HA -0.177 4.153 4.340 -0.015 0.000 0.203 12 Q C 1.134 177.206 176.000 0.121 0.000 0.976 12 Q CA 1.643 57.497 55.803 0.086 0.000 0.858 12 Q CB -0.355 28.413 28.738 0.050 0.000 0.907 12 Q HN 0.881 nan 8.270 nan 0.000 0.433 13 N N -0.434 118.372 118.700 0.176 0.000 2.362 13 N HA -0.044 4.687 4.740 -0.015 0.000 0.211 13 N C -0.165 175.550 175.510 0.342 0.000 1.170 13 N CA 0.235 53.417 53.050 0.220 0.000 0.828 13 N CB 0.382 39.009 38.487 0.233 0.000 1.034 13 N HN 0.184 nan 8.380 nan 0.000 0.475 14 M N -1.463 118.318 119.600 0.302 0.000 2.872 14 M HA -0.115 4.356 4.480 -0.015 0.000 0.200 14 M C 0.401 176.955 176.300 0.425 0.000 0.582 14 M CA 0.497 56.013 55.300 0.361 0.000 0.706 14 M CB -2.384 30.439 32.600 0.372 0.000 2.560 14 M HN 0.362 nan 8.290 nan 0.000 0.476 15 G N 0.931 109.904 108.800 0.289 0.000 2.415 15 G HA2 0.575 4.526 3.960 -0.015 0.000 0.269 15 G HA3 0.575 4.526 3.960 -0.015 0.000 0.269 15 G C 1.035 175.983 174.900 0.081 0.000 1.209 15 G CA -0.101 44.964 45.100 -0.057 0.000 0.835 15 G HN 0.731 nan 8.290 nan 0.000 0.534 16 I N -0.364 120.160 120.570 -0.078 0.000 4.456 16 I HA 0.533 4.694 4.170 -0.015 0.000 0.329 16 I C 0.658 176.639 176.117 -0.227 0.000 1.313 16 I CA -0.224 61.074 61.300 -0.003 0.000 1.205 16 I CB 0.983 39.080 38.000 0.161 0.000 1.179 16 I HN 0.556 nan 8.210 nan 0.000 0.419 17 G N 1.397 110.020 108.800 -0.296 0.000 2.698 17 G HA2 0.582 4.533 3.960 -0.015 0.000 0.293 17 G HA3 0.582 4.533 3.960 -0.015 0.000 0.293 17 G C -1.975 172.757 174.900 -0.279 0.000 1.437 17 G CA -0.658 44.269 45.100 -0.289 0.000 0.852 17 G HN 0.114 nan 8.290 nan 0.000 0.499 18 K N 0.805 121.063 120.400 -0.237 0.000 2.588 18 K HA 0.338 4.649 4.320 -0.015 0.000 0.250 18 K C -0.248 176.279 176.600 -0.123 0.000 0.972 18 K CA -0.669 55.523 56.287 -0.160 0.000 0.821 18 K CB 0.724 33.135 32.500 -0.149 0.000 1.249 18 K HN 0.455 nan 8.250 nan 0.000 0.442 19 N N 2.610 121.264 118.700 -0.078 0.000 2.735 19 N HA -0.201 4.530 4.740 -0.015 0.000 0.248 19 N C 0.442 175.912 175.510 -0.067 0.000 1.083 19 N CA 1.681 54.696 53.050 -0.058 0.000 0.703 19 N CB -1.401 37.055 38.487 -0.051 0.000 1.005 19 N HN 1.117 nan 8.380 nan 0.000 0.550 20 G N -1.725 107.033 108.800 -0.070 0.000 2.159 20 G HA2 -0.304 3.646 3.960 -0.015 0.000 0.256 20 G HA3 -0.304 3.646 3.960 -0.015 0.000 0.256 20 G C -0.245 174.602 174.900 -0.089 0.000 0.977 20 G CA 0.691 45.755 45.100 -0.060 0.000 0.652 20 G HN 0.698 nan 8.290 nan 0.000 0.531 21 D N -1.242 119.078 120.400 -0.133 0.000 2.798 21 D HA 0.606 5.237 4.640 -0.015 0.000 0.308 21 D C 0.550 176.678 176.300 -0.287 0.000 1.187 21 D CA -0.688 53.207 54.000 -0.175 0.000 1.033 21 D CB 0.822 41.532 40.800 -0.149 0.000 1.445 21 D HN 0.108 nan 8.370 nan 0.000 0.550 22 L N 1.232 122.216 121.223 -0.398 0.000 2.436 22 L HA 0.270 4.601 4.340 -0.015 0.000 0.265 22 L C -1.330 175.011 176.870 -0.880 0.000 1.168 22 L CA -1.400 52.962 54.840 -0.796 0.000 0.815 22 L CB 0.644 42.061 42.059 -1.071 0.000 1.109 22 L HN 0.313 nan 8.230 nan 0.000 0.462 23 P HA -0.077 nan 4.420 nan 0.000 0.223 23 P C -0.858 176.054 177.300 -0.647 0.000 1.151 23 P CA 0.809 63.510 63.100 -0.665 0.000 0.787 23 P CB 0.110 31.568 31.700 -0.403 0.000 0.788 24 W N -0.505 120.390 121.300 -0.676 0.000 2.655 24 W HA 0.657 5.305 4.660 -0.020 0.000 0.358 24 W C -2.520 173.754 176.519 -0.408 0.000 1.100 24 W CA -2.989 53.824 57.345 -0.887 0.000 1.195 24 W CB -1.154 27.564 29.460 -1.237 0.000 1.403 24 W HN -0.332 nan 8.180 nan 0.000 0.589 25 P HA 0.179 nan 4.420 nan 0.000 0.273 25 P C -2.317 174.986 177.300 0.007 0.000 1.250 25 P CA -1.102 61.991 63.100 -0.011 0.000 0.793 25 P CB -0.263 31.463 31.700 0.043 0.000 1.011 26 P HA 0.127 nan 4.420 nan 0.000 0.263 26 P C -0.600 176.656 177.300 -0.073 0.000 1.195 26 P CA 0.683 63.779 63.100 -0.006 0.000 0.762 26 P CB 0.077 31.867 31.700 0.149 0.000 0.799 27 L N 4.288 125.338 121.223 -0.287 0.000 2.313 27 L HA 0.391 4.722 4.340 -0.015 0.000 0.273 27 L C 1.741 178.506 176.870 -0.176 0.000 1.028 27 L CA -0.604 54.102 54.840 -0.222 0.000 0.871 27 L CB 1.105 42.937 42.059 -0.379 0.000 1.242 27 L HN 0.301 nan 8.230 nan 0.000 0.434 28 R N 2.091 122.610 120.500 0.032 0.000 2.081 28 R HA -0.128 4.203 4.340 -0.015 0.000 0.235 28 R C 1.338 177.746 176.300 0.181 0.000 1.131 28 R CA 1.755 57.953 56.100 0.162 0.000 0.960 28 R CB -0.096 30.294 30.300 0.149 0.000 0.856 28 R HN 0.466 nan 8.270 nan 0.000 0.436 29 N N 0.731 119.528 118.700 0.161 0.000 2.331 29 N HA -0.131 4.599 4.740 -0.015 0.000 0.180 29 N C 1.375 177.056 175.510 0.284 0.000 1.019 29 N CA 1.076 54.259 53.050 0.222 0.000 0.881 29 N CB -0.236 38.390 38.487 0.232 0.000 0.972 29 N HN 0.365 nan 8.380 nan 0.000 0.435 30 E N 0.372 120.672 120.200 0.166 0.000 2.072 30 E HA -0.082 4.259 4.350 -0.015 0.000 0.191 30 E C 1.466 178.218 176.600 0.254 0.000 0.985 30 E CA 0.672 57.132 56.400 0.099 0.000 0.801 30 E CB -0.131 29.299 29.700 -0.450 0.000 0.750 30 E HN 0.179 nan 8.360 nan 0.000 0.452 31 F N 1.232 121.268 119.950 0.143 0.000 2.134 31 F HA -0.127 4.392 4.527 -0.013 0.000 0.299 31 F C 2.500 178.418 175.800 0.197 0.000 1.097 31 F CA 0.914 59.001 58.000 0.145 0.000 1.264 31 F CB -0.475 38.563 39.000 0.063 0.000 1.001 31 F HN -0.020 nan 8.300 nan 0.000 0.479 32 R N -0.875 119.844 120.500 0.365 0.000 2.120 32 R HA -0.206 4.125 4.340 -0.015 0.000 0.234 32 R C 2.144 178.558 176.300 0.190 0.000 1.123 32 R CA 1.213 57.452 56.100 0.232 0.000 0.975 32 R CB -1.436 28.974 30.300 0.184 0.000 0.866 32 R HN 0.408 nan 8.270 nan 0.000 0.446 33 Y N 0.502 120.876 120.300 0.123 0.000 2.145 33 Y HA -0.285 4.254 4.550 -0.018 0.000 0.286 33 Y C 2.213 178.089 175.900 -0.040 0.000 1.145 33 Y CA 1.783 59.883 58.100 -0.001 0.000 1.148 33 Y CB -0.594 37.862 38.460 -0.006 0.000 0.981 33 Y HN 0.015 nan 8.280 nan 0.000 0.507 34 F N 1.375 121.324 119.950 -0.003 0.000 2.120 34 F HA -0.321 4.195 4.527 -0.018 0.000 0.300 34 F C 2.577 178.198 175.800 -0.298 0.000 1.095 34 F CA 2.429 60.329 58.000 -0.166 0.000 1.249 34 F CB -0.740 38.297 39.000 0.061 0.000 0.995 34 F HN 0.261 nan 8.300 nan 0.000 0.480 35 Q N 0.453 120.191 119.800 -0.104 0.000 2.050 35 Q HA -0.264 4.067 4.340 -0.015 0.000 0.202 35 Q C 2.566 178.329 176.000 -0.396 0.000 0.980 35 Q CA 1.823 57.478 55.803 -0.246 0.000 0.840 35 Q CB -0.379 28.350 28.738 -0.014 0.000 0.898 35 Q HN 0.531 nan 8.270 nan 0.000 0.424 36 R N -0.569 119.737 120.500 -0.324 0.000 2.073 36 R HA -0.148 4.183 4.340 -0.015 0.000 0.234 36 R C 2.227 178.229 176.300 -0.496 0.000 1.134 36 R CA 1.754 57.661 56.100 -0.321 0.000 0.952 36 R CB -0.069 30.101 30.300 -0.216 0.000 0.850 36 R HN 0.306 nan 8.270 nan 0.000 0.433 37 M N 0.410 119.543 119.600 -0.778 0.000 2.099 37 M HA -0.103 4.368 4.480 -0.015 0.000 0.262 37 M C 2.427 177.991 176.300 -1.227 0.000 1.067 37 M CA 2.294 57.006 55.300 -0.980 0.000 1.124 37 M CB -1.292 30.514 32.600 -1.325 0.000 1.353 37 M HN 0.332 nan 8.290 nan 0.000 0.410 38 T N -3.232 110.435 114.554 -1.480 0.000 2.951 38 T HA -0.031 4.310 4.350 -0.015 0.000 0.268 38 T C 1.682 175.938 174.700 -0.741 0.000 1.073 38 T CA 1.621 62.758 62.100 -1.604 0.000 1.134 38 T CB -0.578 67.397 68.868 -1.488 0.000 0.884 38 T HN 0.274 nan 8.240 nan 0.000 0.479 39 T N 1.694 115.933 114.554 -0.525 0.000 3.009 39 T HA 0.103 4.443 4.350 -0.015 0.000 0.258 39 T C 0.786 175.391 174.700 -0.158 0.000 1.063 39 T CA 0.525 62.469 62.100 -0.260 0.000 1.139 39 T CB -0.220 68.525 68.868 -0.205 0.000 0.890 39 T HN 0.410 nan 8.240 nan 0.000 0.471 40 T N 2.947 117.395 114.554 -0.176 0.000 2.799 40 T HA 0.344 4.685 4.350 -0.015 0.000 0.296 40 T C -0.081 174.612 174.700 -0.011 0.000 0.947 40 T CA -0.098 61.951 62.100 -0.085 0.000 1.141 40 T CB 0.623 69.434 68.868 -0.095 0.000 0.891 40 T HN 0.144 nan 8.240 nan 0.000 0.533 41 S N 1.949 117.651 115.700 0.002 0.000 2.552 41 S HA 0.367 4.827 4.470 -0.015 0.000 0.314 41 S C 1.299 175.911 174.600 0.020 0.000 1.099 41 S CA -0.616 57.601 58.200 0.028 0.000 1.070 41 S CB 1.139 64.354 63.200 0.025 0.000 0.998 41 S HN 0.688 nan 8.310 nan 0.000 0.474 42 S N 3.630 119.347 115.700 0.028 0.000 2.489 42 S HA 0.085 4.546 4.470 -0.015 0.000 0.228 42 S C 0.456 175.065 174.600 0.016 0.000 0.995 42 S CA 0.119 58.332 58.200 0.021 0.000 0.934 42 S CB -0.320 62.896 63.200 0.027 0.000 0.771 42 S HN 0.550 nan 8.310 nan 0.000 0.522 43 V N 3.332 123.256 119.914 0.016 0.000 2.385 43 V HA 0.256 4.366 4.120 -0.015 0.000 0.269 43 V C 0.229 176.328 176.094 0.008 0.000 1.043 43 V CA -0.777 61.530 62.300 0.012 0.000 0.906 43 V CB 0.786 32.616 31.823 0.011 0.000 0.995 43 V HN 0.437 nan 8.190 nan 0.000 0.467 44 E N 3.569 123.773 120.200 0.006 0.000 2.415 44 E HA 0.274 4.615 4.350 -0.015 0.000 0.263 44 E C 1.255 177.856 176.600 0.002 0.000 0.995 44 E CA 0.757 57.159 56.400 0.003 0.000 0.915 44 E CB 0.508 30.209 29.700 0.002 0.000 0.951 44 E HN 1.064 nan 8.360 nan 0.000 0.449 45 G N 2.959 111.760 108.800 0.001 0.000 2.153 45 G HA2 -0.314 3.637 3.960 -0.015 0.000 0.252 45 G HA3 -0.314 3.637 3.960 -0.015 0.000 0.252 45 G C -0.015 174.886 174.900 0.000 0.000 0.994 45 G CA 0.484 45.584 45.100 0.000 0.000 0.698 45 G HN 0.429 nan 8.290 nan 0.000 0.521 46 K N -0.668 119.734 120.400 0.003 0.000 2.350 46 K HA 0.662 4.973 4.320 -0.015 0.000 0.241 46 K C -0.040 176.564 176.600 0.007 0.000 0.994 46 K CA -0.798 55.492 56.287 0.004 0.000 0.839 46 K CB 1.735 34.239 32.500 0.005 0.000 1.244 46 K HN 0.229 nan 8.250 nan 0.000 0.443 47 Q N 0.671 120.478 119.800 0.011 0.000 2.416 47 Q HA 0.344 4.675 4.340 -0.015 0.000 0.279 47 Q C -0.845 175.178 176.000 0.038 0.000 1.101 47 Q CA -1.145 54.670 55.803 0.019 0.000 0.830 47 Q CB 1.746 30.494 28.738 0.017 0.000 1.402 47 Q HN 0.431 nan 8.270 nan 0.000 0.445 48 N N 0.914 119.650 118.700 0.060 0.000 2.483 48 N HA 0.313 5.044 4.740 -0.015 0.000 0.269 48 N C -1.008 174.570 175.510 0.113 0.000 1.209 48 N CA -0.350 52.768 53.050 0.114 0.000 0.969 48 N CB 0.654 39.271 38.487 0.215 0.000 1.173 48 N HN 0.343 nan 8.380 nan 0.000 0.475 49 L N 1.281 122.579 121.223 0.125 0.000 2.307 49 L HA 0.465 4.796 4.340 -0.015 0.000 0.284 49 L C -0.680 176.289 176.870 0.166 0.000 1.023 49 L CA -0.874 54.035 54.840 0.114 0.000 0.810 49 L CB 1.293 43.379 42.059 0.044 0.000 1.231 49 L HN 0.346 nan 8.230 nan 0.000 0.423 50 V N 3.668 123.684 119.914 0.169 0.000 2.394 50 V HA 0.620 4.731 4.120 -0.015 0.000 0.282 50 V C -0.119 176.066 176.094 0.153 0.000 1.031 50 V CA -0.533 61.881 62.300 0.189 0.000 0.881 50 V CB 1.147 33.081 31.823 0.185 0.000 0.982 50 V HN 0.690 nan 8.190 nan 0.000 0.451 51 I N 6.951 127.601 120.570 0.134 0.000 2.378 51 I HA 0.661 4.822 4.170 -0.015 0.000 0.291 51 I C -0.009 176.150 176.117 0.071 0.000 0.992 51 I CA -0.489 60.858 61.300 0.078 0.000 1.154 51 I CB 1.764 39.786 38.000 0.037 0.000 1.315 51 I HN 0.876 nan 8.210 nan 0.000 0.448 52 M N 4.361 123.992 119.600 0.052 0.000 2.520 52 M HA 0.703 5.174 4.480 -0.015 0.000 0.283 52 M C -0.469 175.843 176.300 0.020 0.000 1.237 52 M CA -0.662 54.661 55.300 0.038 0.000 0.885 52 M CB 1.931 34.592 32.600 0.102 0.000 1.727 52 M HN 0.481 nan 8.290 nan 0.000 0.468 53 G N 1.288 110.090 108.800 0.004 0.000 2.667 53 G HA2 0.190 4.141 3.960 -0.015 0.000 0.250 53 G HA3 0.190 4.141 3.960 -0.015 0.000 0.250 53 G C 0.218 175.166 174.900 0.081 0.000 1.212 53 G CA -0.391 44.724 45.100 0.026 0.000 0.874 53 G HN 1.041 nan 8.290 nan 0.000 0.561 54 K N -0.055 120.405 120.400 0.100 0.000 2.057 54 K HA -0.106 4.205 4.320 -0.015 0.000 0.207 54 K C 2.322 179.112 176.600 0.317 0.000 1.049 54 K CA 1.490 57.892 56.287 0.191 0.000 0.931 54 K CB -0.119 32.496 32.500 0.191 0.000 0.714 54 K HN 0.357 nan 8.250 nan 0.000 0.440 55 K N -0.192 120.335 120.400 0.212 0.000 2.097 55 K HA -0.047 4.264 4.320 -0.015 0.000 0.205 55 K C 1.964 178.658 176.600 0.157 0.000 1.050 55 K CA 1.716 58.124 56.287 0.202 0.000 0.938 55 K CB -0.123 32.441 32.500 0.107 0.000 0.718 55 K HN 0.143 nan 8.250 nan 0.000 0.442 56 T N 0.244 114.861 114.554 0.104 0.000 2.708 56 T HA -0.198 4.143 4.350 -0.015 0.000 0.266 56 T C 1.172 175.900 174.700 0.046 0.000 1.037 56 T CA 1.253 63.383 62.100 0.050 0.000 1.146 56 T CB -0.310 68.573 68.868 0.027 0.000 0.865 56 T HN 0.449 nan 8.240 nan 0.000 0.435 57 W N 1.302 122.535 121.300 -0.112 0.000 2.315 57 W HA -0.213 4.447 4.660 -0.001 0.000 0.323 57 W C 1.493 177.840 176.519 -0.287 0.000 1.233 57 W CA 1.205 58.397 57.345 -0.254 0.000 1.267 57 W CB -0.759 28.457 29.460 -0.408 0.000 1.160 57 W HN 0.305 nan 8.180 nan 0.000 0.474 58 F N 1.592 121.541 119.950 -0.002 0.000 2.604 58 F HA -0.161 4.355 4.527 -0.018 0.000 0.298 58 F C 2.800 178.499 175.800 -0.169 0.000 1.131 58 F CA 1.470 59.396 58.000 -0.124 0.000 1.457 58 F CB -0.555 38.467 39.000 0.037 0.000 1.095 58 F HN -0.116 nan 8.300 nan 0.000 0.574 59 S N -0.156 115.533 115.700 -0.018 0.000 2.522 59 S HA 0.051 4.511 4.470 -0.015 0.000 0.227 59 S C 0.624 175.113 174.600 -0.185 0.000 0.986 59 S CA 0.006 58.156 58.200 -0.084 0.000 0.929 59 S CB -0.710 62.448 63.200 -0.070 0.000 0.769 59 S HN 0.211 nan 8.310 nan 0.000 0.529 60 I N 2.861 123.254 120.570 -0.296 0.000 2.441 60 I HA 0.316 4.477 4.170 -0.015 0.000 0.287 60 I C -2.389 173.517 176.117 -0.352 0.000 1.049 60 I CA -2.700 58.384 61.300 -0.361 0.000 1.381 60 I CB 0.862 38.589 38.000 -0.455 0.000 1.409 60 I HN -0.024 nan 8.210 nan 0.000 0.523 61 P HA -0.098 nan 4.420 nan 0.000 0.262 61 P C 0.666 177.809 177.300 -0.263 0.000 1.182 61 P CA 0.165 63.125 63.100 -0.234 0.000 0.761 61 P CB 0.498 32.069 31.700 -0.215 0.000 0.795 62 E N 4.864 124.938 120.200 -0.210 0.000 2.160 62 E HA -0.243 4.098 4.350 -0.015 0.000 0.195 62 E C 1.327 177.822 176.600 -0.175 0.000 0.991 62 E CA 1.603 57.879 56.400 -0.207 0.000 0.810 62 E CB 0.038 29.672 29.700 -0.109 0.000 0.742 62 E HN 0.520 nan 8.360 nan 0.000 0.466 63 K N -0.397 119.918 120.400 -0.141 0.000 2.280 63 K HA -0.079 4.232 4.320 -0.015 0.000 0.202 63 K C 1.103 177.627 176.600 -0.126 0.000 1.047 63 K CA 1.328 57.548 56.287 -0.112 0.000 0.942 63 K CB -0.034 32.412 32.500 -0.090 0.000 0.739 63 K HN -0.075 nan 8.250 nan 0.000 0.457 64 N N 0.638 119.231 118.700 -0.178 0.000 2.214 64 N HA 0.096 4.827 4.740 -0.015 0.000 0.214 64 N C -0.687 174.695 175.510 -0.214 0.000 1.132 64 N CA -0.016 52.927 53.050 -0.178 0.000 0.856 64 N CB 0.593 38.953 38.487 -0.212 0.000 1.020 64 N HN 0.176 nan 8.380 nan 0.000 0.509 65 R N 1.212 121.550 120.500 -0.270 0.000 2.532 65 R HA 0.415 4.746 4.340 -0.015 0.000 0.295 65 R C -2.227 173.994 176.300 -0.132 0.000 0.968 65 R CA -1.485 54.404 56.100 -0.352 0.000 0.916 65 R CB 1.096 30.944 30.300 -0.754 0.000 1.124 65 R HN 0.028 nan 8.270 nan 0.000 0.463 66 P HA 0.029 nan 4.420 nan 0.000 0.272 66 P C -0.304 177.000 177.300 0.007 0.000 1.230 66 P CA -0.250 62.882 63.100 0.052 0.000 0.788 66 P CB 0.700 32.401 31.700 0.001 0.000 0.949 67 L N 1.683 122.930 121.223 0.040 0.000 2.615 67 L HA -0.005 4.325 4.340 -0.015 0.000 0.271 67 L C 1.501 178.404 176.870 0.055 0.000 1.183 67 L CA 0.034 54.895 54.840 0.035 0.000 0.933 67 L CB -0.567 41.542 42.059 0.084 0.000 1.199 67 L HN 0.432 nan 8.230 nan 0.000 0.487 68 K N 2.336 122.749 120.400 0.022 0.000 2.355 68 K HA 0.350 4.661 4.320 -0.015 0.000 0.270 68 K C 0.980 177.594 176.600 0.023 0.000 1.003 68 K CA 0.077 56.383 56.287 0.032 0.000 0.957 68 K CB 0.596 33.101 32.500 0.008 0.000 0.939 68 K HN 0.730 nan 8.250 nan 0.000 0.482 69 G N 1.502 110.323 108.800 0.036 0.000 2.184 69 G HA2 -0.306 3.645 3.960 -0.015 0.000 0.264 69 G HA3 -0.306 3.645 3.960 -0.015 0.000 0.264 69 G C -0.209 174.703 174.900 0.020 0.000 0.975 69 G CA 0.420 45.528 45.100 0.013 0.000 0.642 69 G HN 0.665 nan 8.290 nan 0.000 0.536 70 R N -0.853 119.683 120.500 0.061 0.000 2.807 70 R HA 0.702 5.033 4.340 -0.015 0.000 0.276 70 R C 0.018 176.420 176.300 0.170 0.000 0.979 70 R CA -0.999 55.150 56.100 0.082 0.000 0.928 70 R CB 1.521 31.851 30.300 0.051 0.000 1.191 70 R HN 0.176 nan 8.270 nan 0.000 0.471 71 I N 1.992 122.664 120.570 0.170 0.000 2.371 71 I HA 0.127 4.288 4.170 -0.015 0.000 0.290 71 I C -0.098 176.242 176.117 0.371 0.000 1.028 71 I CA -0.005 61.464 61.300 0.281 0.000 1.345 71 I CB 0.680 38.788 38.000 0.181 0.000 1.407 71 I HN 0.367 nan 8.210 nan 0.000 0.501 72 N N 7.929 126.967 118.700 0.563 0.000 2.437 72 N HA 0.431 5.162 4.740 -0.015 0.000 0.259 72 N C -1.097 174.507 175.510 0.156 0.000 0.983 72 N CA -0.517 52.681 53.050 0.247 0.000 0.937 72 N CB 2.383 40.946 38.487 0.126 0.000 1.122 72 N HN 0.417 nan 8.380 nan 0.000 0.499 73 L N 3.161 124.457 121.223 0.122 0.000 2.333 73 L HA 0.520 4.851 4.340 -0.015 0.000 0.280 73 L C -1.109 175.742 176.870 -0.031 0.000 1.004 73 L CA -0.737 54.147 54.840 0.073 0.000 0.820 73 L CB 1.545 43.665 42.059 0.101 0.000 1.247 73 L HN 0.139 nan 8.230 nan 0.000 0.416 74 V N 5.851 125.685 119.914 -0.133 0.000 2.435 74 V HA 0.397 4.508 4.120 -0.015 0.000 0.290 74 V C 0.030 176.073 176.094 -0.085 0.000 1.030 74 V CA -0.565 61.636 62.300 -0.164 0.000 0.881 74 V CB 1.708 33.292 31.823 -0.399 0.000 0.983 74 V HN 0.601 nan 8.190 nan 0.000 0.445 75 L N 4.031 125.230 121.223 -0.041 0.000 2.275 75 L HA 0.715 5.045 4.340 -0.015 0.000 0.288 75 L C 0.147 177.011 176.870 -0.010 0.000 1.046 75 L CA 0.256 55.084 54.840 -0.020 0.000 0.805 75 L CB 1.539 43.593 42.059 -0.008 0.000 1.193 75 L HN 0.750 nan 8.230 nan 0.000 0.426 76 S N 2.303 117.998 115.700 -0.008 0.000 2.548 76 S HA 0.400 4.861 4.470 -0.015 0.000 0.278 76 S C 0.040 174.643 174.600 0.006 0.000 1.150 76 S CA -0.747 57.457 58.200 0.007 0.000 0.907 76 S CB 1.504 64.711 63.200 0.012 0.000 1.108 76 S HN 0.710 nan 8.310 nan 0.000 0.459 77 R N 1.815 122.322 120.500 0.011 0.000 2.290 77 R HA 0.241 4.572 4.340 -0.015 0.000 0.197 77 R C 1.183 177.489 176.300 0.010 0.000 0.913 77 R CA 0.332 56.437 56.100 0.009 0.000 1.040 77 R CB 0.256 30.562 30.300 0.011 0.000 0.992 77 R HN 0.657 nan 8.270 nan 0.000 0.500 78 E N 0.567 120.775 120.200 0.013 0.000 2.166 78 E HA 0.087 4.428 4.350 -0.015 0.000 0.192 78 E C 0.178 176.785 176.600 0.011 0.000 0.967 78 E CA 0.066 56.473 56.400 0.012 0.000 0.840 78 E CB 0.316 30.025 29.700 0.015 0.000 0.795 78 E HN 0.126 nan 8.360 nan 0.000 0.470 79 L N 1.748 122.979 121.223 0.014 0.000 2.483 79 L HA 0.017 4.348 4.340 -0.015 0.000 0.276 79 L C 1.279 178.148 176.870 -0.001 0.000 1.213 79 L CA 0.375 55.221 54.840 0.010 0.000 0.843 79 L CB 0.422 42.486 42.059 0.007 0.000 1.107 79 L HN -0.008 nan 8.230 nan 0.000 0.487 80 K N 0.883 121.281 120.400 -0.003 0.000 2.352 80 K HA 0.068 4.378 4.320 -0.015 0.000 0.194 80 K C -0.103 176.488 176.600 -0.015 0.000 1.038 80 K CA 0.375 56.658 56.287 -0.007 0.000 1.023 80 K CB 0.470 32.968 32.500 -0.004 0.000 0.840 80 K HN 0.705 nan 8.250 nan 0.000 0.519 81 E N -0.189 119.995 120.200 -0.027 0.000 2.437 81 E HA 0.318 4.659 4.350 -0.015 0.000 0.280 81 E C -3.081 173.469 176.600 -0.083 0.000 1.044 81 E CA -2.440 53.932 56.400 -0.046 0.000 0.826 81 E CB 1.178 30.853 29.700 -0.041 0.000 1.358 81 E HN -0.302 nan 8.360 nan 0.000 0.459 82 P HA 0.149 nan 4.420 nan 0.000 0.267 82 P C -2.408 174.761 177.300 -0.219 0.000 1.200 82 P CA -0.657 62.309 63.100 -0.224 0.000 0.772 82 P CB -0.317 31.226 31.700 -0.261 0.000 0.855 83 P HA -0.002 nan 4.420 nan 0.000 0.269 83 P C -0.302 176.933 177.300 -0.110 0.000 1.217 83 P CA -0.147 62.850 63.100 -0.170 0.000 0.783 83 P CB 0.193 31.686 31.700 -0.345 0.000 0.898 84 Q N 1.075 120.909 119.800 0.056 0.000 2.304 84 Q HA 0.079 4.410 4.340 -0.015 0.000 0.315 84 Q C 1.085 177.174 176.000 0.148 0.000 1.075 84 Q CA 1.303 57.152 55.803 0.077 0.000 0.988 84 Q CB -0.694 28.107 28.738 0.105 0.000 1.146 84 Q HN 0.830 nan 8.270 nan 0.000 0.383 85 G N 2.117 110.961 108.800 0.073 0.000 2.284 85 G HA2 -0.333 3.618 3.960 -0.015 0.000 0.247 85 G HA3 -0.333 3.618 3.960 -0.015 0.000 0.247 85 G C 0.197 175.077 174.900 -0.033 0.000 1.012 85 G CA 0.155 45.319 45.100 0.107 0.000 0.618 85 G HN 1.093 nan 8.290 nan 0.000 0.521 86 A N -0.357 122.283 122.820 -0.300 0.000 2.287 86 A HA 0.715 5.026 4.320 -0.015 0.000 0.273 86 A C 1.031 178.300 177.584 -0.524 0.000 1.091 86 A CA 0.576 52.179 52.037 -0.724 0.000 0.817 86 A CB 0.324 18.599 19.000 -1.209 0.000 1.069 86 A HN 0.390 nan 8.150 nan 0.000 0.492 87 H N -0.477 118.434 119.070 -0.264 0.000 2.506 87 H HA 0.299 4.846 4.556 -0.015 0.000 0.289 87 H C -0.666 174.236 175.328 -0.709 0.000 1.009 87 H CA 0.699 56.502 56.048 -0.408 0.000 1.303 87 H CB 0.221 29.840 29.762 -0.238 0.000 1.453 87 H HN 0.537 nan 8.280 nan 0.000 0.526 88 F N 0.019 119.945 119.950 -0.040 0.000 2.613 88 F HA 0.423 4.941 4.527 -0.016 0.000 0.314 88 F C -0.819 174.903 175.800 -0.129 0.000 1.075 88 F CA -1.155 56.809 58.000 -0.060 0.000 0.945 88 F CB 2.399 41.386 39.000 -0.021 0.000 1.310 88 F HN -0.216 nan 8.300 nan 0.000 0.467 89 L N 1.353 122.638 121.223 0.103 0.000 2.409 89 L HA 0.811 5.142 4.340 -0.015 0.000 0.272 89 L C -1.094 175.798 176.870 0.037 0.000 0.980 89 L CA 0.027 54.870 54.840 0.004 0.000 0.826 89 L CB 1.864 43.897 42.059 -0.044 0.000 1.268 89 L HN 0.511 nan 8.230 nan 0.000 0.407 90 S N 3.683 119.389 115.700 0.010 0.000 2.599 90 S HA 0.579 5.040 4.470 -0.015 0.000 0.294 90 S C 0.486 175.085 174.600 -0.000 0.000 1.094 90 S CA -0.794 57.410 58.200 0.007 0.000 0.931 90 S CB 2.202 65.400 63.200 -0.003 0.000 1.093 90 S HN 0.679 nan 8.310 nan 0.000 0.488 91 R N 0.693 121.194 120.500 0.003 0.000 2.312 91 R HA 0.234 4.565 4.340 -0.015 0.000 0.205 91 R C 0.224 176.527 176.300 0.005 0.000 0.904 91 R CA 0.194 56.296 56.100 0.004 0.000 1.052 91 R CB 0.302 30.605 30.300 0.006 0.000 1.014 91 R HN 0.706 nan 8.270 nan 0.000 0.503 92 S N -1.546 114.156 115.700 0.003 0.000 2.588 92 S HA 0.130 4.591 4.470 -0.015 0.000 0.269 92 S C 0.145 174.745 174.600 0.000 0.000 1.157 92 S CA -0.930 57.274 58.200 0.006 0.000 0.824 92 S CB 1.159 64.366 63.200 0.012 0.000 1.126 92 S HN -0.013 nan 8.310 nan 0.000 0.464 93 L N 1.222 122.446 121.223 0.002 0.000 2.046 93 L HA 0.079 4.409 4.340 -0.015 0.000 0.208 93 L C 1.750 178.612 176.870 -0.014 0.000 1.077 93 L CA 2.220 57.052 54.840 -0.012 0.000 0.747 93 L CB -1.029 41.025 42.059 -0.009 0.000 0.896 93 L HN 0.847 nan 8.230 nan 0.000 0.432 94 D N -0.209 120.201 120.400 0.017 0.000 2.123 94 D HA -0.180 4.451 4.640 -0.015 0.000 0.196 94 D C 1.773 178.079 176.300 0.010 0.000 0.992 94 D CA 1.396 55.417 54.000 0.034 0.000 0.833 94 D CB -0.150 40.681 40.800 0.051 0.000 0.954 94 D HN 0.413 nan 8.370 nan 0.000 0.455 95 D N 0.190 120.591 120.400 0.002 0.000 2.117 95 D HA -0.085 4.546 4.640 -0.015 0.000 0.197 95 D C 2.008 178.291 176.300 -0.029 0.000 0.987 95 D CA 1.343 55.338 54.000 -0.009 0.000 0.829 95 D CB -0.390 40.408 40.800 -0.004 0.000 0.961 95 D HN 0.144 nan 8.370 nan 0.000 0.460 96 A N 0.566 123.365 122.820 -0.035 0.000 1.883 96 A HA -0.134 4.177 4.320 -0.015 0.000 0.217 96 A C 2.350 179.887 177.584 -0.078 0.000 1.186 96 A CA 1.051 53.053 52.037 -0.059 0.000 0.624 96 A CB -0.803 18.168 19.000 -0.048 0.000 0.822 96 A HN 0.226 nan 8.150 nan 0.000 0.444 97 L N -1.014 120.170 121.223 -0.065 0.000 2.156 97 L HA -0.136 4.194 4.340 -0.015 0.000 0.208 97 L C 2.494 179.335 176.870 -0.048 0.000 1.095 97 L CA 1.334 56.132 54.840 -0.069 0.000 0.770 97 L CB -0.393 41.616 42.059 -0.083 0.000 0.914 97 L HN 0.345 nan 8.230 nan 0.000 0.439 98 K N 0.125 120.506 120.400 -0.031 0.000 2.148 98 K HA -0.127 4.184 4.320 -0.015 0.000 0.204 98 K C 2.106 178.674 176.600 -0.053 0.000 1.050 98 K CA 0.894 57.165 56.287 -0.026 0.000 0.942 98 K CB -0.071 32.422 32.500 -0.013 0.000 0.724 98 K HN 0.272 nan 8.250 nan 0.000 0.446 99 L N 1.461 122.635 121.223 -0.082 0.000 2.131 99 L HA -0.179 4.152 4.340 -0.015 0.000 0.210 99 L C 2.408 179.183 176.870 -0.158 0.000 1.092 99 L CA 1.729 56.492 54.840 -0.128 0.000 0.759 99 L CB -0.692 41.253 42.059 -0.189 0.000 0.903 99 L HN 0.387 nan 8.230 nan 0.000 0.435 100 T N -4.028 110.441 114.554 -0.143 0.000 2.929 100 T HA -0.190 4.151 4.350 -0.015 0.000 0.271 100 T C 1.380 176.029 174.700 -0.085 0.000 1.085 100 T CA 1.155 63.177 62.100 -0.130 0.000 1.125 100 T CB -0.263 68.543 68.868 -0.102 0.000 0.874 100 T HN 0.464 nan 8.240 nan 0.000 0.494 101 E N 0.493 120.655 120.200 -0.065 0.000 2.442 101 E HA 0.060 4.401 4.350 -0.015 0.000 0.195 101 E C 0.571 177.148 176.600 -0.038 0.000 1.030 101 E CA -0.020 56.356 56.400 -0.041 0.000 0.869 101 E CB 0.141 29.826 29.700 -0.025 0.000 0.857 101 E HN 0.507 nan 8.360 nan 0.000 0.505 102 Q N 0.439 120.208 119.800 -0.051 0.000 2.443 102 Q HA 0.045 4.376 4.340 -0.015 0.000 0.232 102 Q C -1.645 174.337 176.000 -0.030 0.000 1.026 102 Q CA -1.730 54.051 55.803 -0.037 0.000 0.924 102 Q CB -0.230 28.484 28.738 -0.040 0.000 1.256 102 Q HN -0.059 nan 8.270 nan 0.000 0.519 103 P HA -0.192 nan 4.420 nan 0.000 0.218 103 P C 0.865 178.164 177.300 -0.002 0.000 1.148 103 P CA 1.484 64.580 63.100 -0.007 0.000 0.822 103 P CB 0.125 31.825 31.700 0.001 0.000 0.784 104 E N -0.358 119.845 120.200 0.005 0.000 2.333 104 E HA -0.116 4.225 4.350 -0.015 0.000 0.198 104 E C 1.512 178.116 176.600 0.007 0.000 1.007 104 E CA 0.996 57.413 56.400 0.029 0.000 0.845 104 E CB -0.591 29.158 29.700 0.081 0.000 0.766 104 E HN 0.289 nan 8.360 nan 0.000 0.507 105 L N -0.741 120.455 121.223 -0.044 0.000 3.017 105 L HA 0.311 4.642 4.340 -0.015 0.000 0.265 105 L C 2.356 179.192 176.870 -0.056 0.000 1.128 105 L CA 0.448 55.243 54.840 -0.075 0.000 0.984 105 L CB 0.082 42.029 42.059 -0.186 0.000 1.464 105 L HN 0.115 nan 8.230 nan 0.000 0.556 106 A N 0.895 123.688 122.820 -0.045 0.000 1.958 106 A HA -0.230 4.081 4.320 -0.015 0.000 0.221 106 A C 1.648 179.219 177.584 -0.022 0.000 1.178 106 A CA 2.061 54.078 52.037 -0.033 0.000 0.642 106 A CB -0.432 18.553 19.000 -0.024 0.000 0.816 106 A HN 0.500 nan 8.150 nan 0.000 0.453 107 N N -1.436 117.254 118.700 -0.016 0.000 2.203 107 N HA 0.096 4.827 4.740 -0.015 0.000 0.207 107 N C 0.841 176.346 175.510 -0.008 0.000 1.130 107 N CA 0.192 53.236 53.050 -0.010 0.000 0.861 107 N CB 0.438 38.922 38.487 -0.006 0.000 1.005 107 N HN 0.573 nan 8.380 nan 0.000 0.507 108 K N 0.069 120.462 120.400 -0.012 0.000 2.335 108 K HA 0.193 4.504 4.320 -0.015 0.000 0.195 108 K C 0.296 176.891 176.600 -0.007 0.000 1.058 108 K CA 0.305 56.588 56.287 -0.007 0.000 0.988 108 K CB 1.122 33.620 32.500 -0.004 0.000 0.880 108 K HN -0.138 nan 8.250 nan 0.000 0.513 109 V N 2.335 122.240 119.914 -0.016 0.000 2.394 109 V HA 0.022 4.133 4.120 -0.015 0.000 0.282 109 V C 0.345 176.434 176.094 -0.008 0.000 1.031 109 V CA -0.251 62.042 62.300 -0.013 0.000 0.881 109 V CB 1.440 33.243 31.823 -0.034 0.000 0.982 109 V HN 0.128 nan 8.190 nan 0.000 0.451 110 D N 4.075 124.478 120.400 0.005 0.000 2.397 110 D HA 0.183 4.814 4.640 -0.015 0.000 0.262 110 D C 0.713 177.006 176.300 -0.012 0.000 1.323 110 D CA 0.654 54.656 54.000 0.004 0.000 0.999 110 D CB 0.192 41.004 40.800 0.020 0.000 0.971 110 D HN 0.439 nan 8.370 nan 0.000 0.338 111 M N 0.506 120.108 119.600 0.003 0.000 2.288 111 M HA 0.352 4.823 4.480 -0.015 0.000 0.334 111 M C -0.554 175.692 176.300 -0.090 0.000 1.150 111 M CA -0.749 54.496 55.300 -0.092 0.000 1.118 111 M CB 2.385 34.913 32.600 -0.119 0.000 1.501 111 M HN -0.157 nan 8.290 nan 0.000 0.462 112 V N 1.385 121.170 119.914 -0.215 0.000 2.435 112 V HA 0.334 4.444 4.120 -0.015 0.000 0.290 112 V C -1.363 174.567 176.094 -0.273 0.000 1.030 112 V CA -0.465 61.755 62.300 -0.133 0.000 0.881 112 V CB 1.127 32.885 31.823 -0.109 0.000 0.983 112 V HN 0.770 nan 8.190 nan 0.000 0.445 113 W N 4.793 126.080 121.300 -0.021 0.000 2.411 113 W HA 0.644 5.299 4.660 -0.009 0.000 0.317 113 W C -0.272 176.278 176.519 0.053 0.000 1.030 113 W CA -0.414 56.931 57.345 0.000 0.000 1.239 113 W CB 1.427 30.849 29.460 -0.064 0.000 1.304 113 W HN 0.372 nan 8.180 nan 0.000 0.437 114 I N 4.673 125.413 120.570 0.284 0.000 2.352 114 I HA 0.066 4.227 4.170 -0.015 0.000 0.290 114 I C 1.024 177.346 176.117 0.343 0.000 1.036 114 I CA -0.313 61.124 61.300 0.229 0.000 1.336 114 I CB 0.847 38.956 38.000 0.181 0.000 1.407 114 I HN 0.397 nan 8.210 nan 0.000 0.497 115 V N 3.099 123.141 119.914 0.213 0.000 3.176 115 V HA 0.680 4.791 4.120 -0.015 0.000 0.332 115 V C 0.510 176.569 176.094 -0.057 0.000 1.414 115 V CA 0.243 62.704 62.300 0.269 0.000 1.133 115 V CB -0.582 31.474 31.823 0.390 0.000 1.088 115 V HN 1.060 nan 8.190 nan 0.000 0.473 116 G N -0.528 107.921 108.800 -0.585 0.000 2.655 116 G HA2 0.316 4.267 3.960 -0.015 0.000 0.680 116 G HA3 0.316 4.267 3.960 -0.015 0.000 0.680 116 G C 0.109 174.797 174.900 -0.353 0.000 1.302 116 G CA -0.167 44.322 45.100 -1.018 0.000 0.872 116 G HN 1.260 nan 8.290 nan 0.000 0.540 117 G N -1.327 107.347 108.800 -0.210 0.000 2.714 117 G HA2 0.575 4.526 3.960 -0.015 0.000 0.197 117 G HA3 0.575 4.526 3.960 -0.015 0.000 0.197 117 G C 1.590 176.453 174.900 -0.061 0.000 1.449 117 G CA 1.189 46.216 45.100 -0.121 0.000 1.065 117 G HN 1.506 nan 8.290 nan 0.000 0.575 118 S N -0.119 115.661 115.700 0.133 0.000 2.370 118 S HA -0.128 4.333 4.470 -0.015 0.000 0.226 118 S C 2.679 177.347 174.600 0.113 0.000 1.033 118 S CA 1.702 60.028 58.200 0.210 0.000 1.011 118 S CB -0.340 62.959 63.200 0.164 0.000 0.852 118 S HN 0.409 nan 8.310 nan 0.000 0.457 119 S N 0.611 116.345 115.700 0.058 0.000 2.368 119 S HA -0.039 4.422 4.470 -0.015 0.000 0.224 119 S C 1.969 176.586 174.600 0.028 0.000 1.029 119 S CA 0.975 59.198 58.200 0.038 0.000 0.988 119 S CB -0.358 62.859 63.200 0.030 0.000 0.838 119 S HN 0.361 nan 8.310 nan 0.000 0.462 120 V N 0.535 120.443 119.914 -0.010 0.000 2.591 120 V HA -0.092 4.019 4.120 -0.015 0.000 0.249 120 V C 1.550 177.670 176.094 0.043 0.000 1.053 120 V CA 1.334 63.623 62.300 -0.017 0.000 1.068 120 V CB -0.518 31.268 31.823 -0.062 0.000 0.689 120 V HN 0.605 nan 8.190 nan 0.000 0.462 121 Y N 0.550 120.873 120.300 0.038 0.000 2.128 121 Y HA -0.291 4.248 4.550 -0.017 0.000 0.284 121 Y C 2.667 178.515 175.900 -0.087 0.000 1.154 121 Y CA 2.219 60.319 58.100 0.000 0.000 1.149 121 Y CB -0.162 38.273 38.460 -0.041 0.000 0.976 121 Y HN 0.198 nan 8.280 nan 0.000 0.505 122 K N 0.745 121.183 120.400 0.063 0.000 2.057 122 K HA -0.256 4.055 4.320 -0.015 0.000 0.207 122 K C 2.041 178.667 176.600 0.044 0.000 1.049 122 K CA 1.768 58.052 56.287 -0.006 0.000 0.931 122 K CB -0.144 32.351 32.500 -0.008 0.000 0.714 122 K HN 0.355 nan 8.250 nan 0.000 0.440 123 E N -0.163 120.074 120.200 0.061 0.000 2.072 123 E HA -0.160 4.181 4.350 -0.015 0.000 0.191 123 E C 1.796 178.463 176.600 0.112 0.000 0.985 123 E CA 0.911 57.356 56.400 0.076 0.000 0.801 123 E CB -0.105 29.631 29.700 0.061 0.000 0.750 123 E HN 0.409 nan 8.360 nan 0.000 0.452 124 A N 0.913 123.799 122.820 0.110 0.000 1.908 124 A HA -0.200 4.111 4.320 -0.015 0.000 0.218 124 A C 2.168 179.866 177.584 0.191 0.000 1.181 124 A CA 1.761 53.874 52.037 0.128 0.000 0.627 124 A CB -0.561 18.513 19.000 0.124 0.000 0.818 124 A HN 0.313 nan 8.150 nan 0.000 0.445 125 M N -0.782 118.921 119.600 0.171 0.000 2.358 125 M HA -0.099 4.372 4.480 -0.015 0.000 0.264 125 M C 1.363 177.824 176.300 0.269 0.000 1.064 125 M CA 1.127 56.565 55.300 0.230 0.000 1.093 125 M CB -0.192 32.462 32.600 0.089 0.000 1.401 125 M HN 0.369 nan 8.290 nan 0.000 0.440 126 N N -0.505 118.303 118.700 0.180 0.000 2.251 126 N HA -0.012 4.718 4.740 -0.015 0.000 0.217 126 N C -0.400 175.195 175.510 0.142 0.000 1.124 126 N CA 0.040 53.172 53.050 0.136 0.000 0.843 126 N CB 0.043 38.584 38.487 0.090 0.000 1.024 126 N HN 0.286 nan 8.380 nan 0.000 0.501 127 H N 0.857 119.974 119.070 0.078 0.000 2.652 127 H HA 0.190 4.737 4.556 -0.014 0.000 0.349 127 H C -2.216 173.140 175.328 0.047 0.000 1.099 127 H CA -1.432 54.649 56.048 0.056 0.000 1.417 127 H CB 1.045 30.843 29.762 0.060 0.000 1.457 127 H HN 0.091 nan 8.280 nan 0.000 0.568 128 P HA 0.147 nan 4.420 nan 0.000 0.269 128 P C 0.276 177.527 177.300 -0.081 0.000 1.215 128 P CA 0.513 63.497 63.100 -0.194 0.000 0.780 128 P CB 0.627 32.186 31.700 -0.235 0.000 0.898 129 G N 0.208 109.004 108.800 -0.007 0.000 2.548 129 G HA2 -0.152 3.799 3.960 -0.015 0.000 0.208 129 G HA3 -0.152 3.799 3.960 -0.015 0.000 0.208 129 G C -1.142 173.844 174.900 0.143 0.000 1.308 129 G CA -0.540 44.596 45.100 0.060 0.000 0.924 129 G HN 0.818 nan 8.290 nan 0.000 0.540 130 H N 0.038 119.131 119.070 0.038 0.000 2.620 130 H HA 0.806 5.353 4.556 -0.015 0.000 0.313 130 H C -0.162 175.210 175.328 0.073 0.000 1.075 130 H CA -0.205 55.866 56.048 0.039 0.000 1.397 130 H CB 0.572 30.354 29.762 0.033 0.000 1.446 130 H HN 0.658 nan 8.280 nan 0.000 0.493 131 L N 4.681 126.019 121.223 0.193 0.000 2.472 131 L HA 0.407 4.738 4.340 -0.015 0.000 0.260 131 L C -0.912 176.054 176.870 0.161 0.000 0.963 131 L CA -0.657 54.248 54.840 0.109 0.000 0.829 131 L CB 1.956 44.161 42.059 0.244 0.000 1.348 131 L HN 0.564 nan 8.230 nan 0.000 0.408 132 K N 3.799 124.240 120.400 0.069 0.000 2.259 132 K HA 0.712 5.022 4.320 -0.015 0.000 0.249 132 K C -1.505 175.161 176.600 0.110 0.000 0.942 132 K CA -0.705 55.623 56.287 0.068 0.000 0.816 132 K CB 2.251 34.712 32.500 -0.065 0.000 1.155 132 K HN 0.394 nan 8.250 nan 0.000 0.428 133 L N 2.959 124.213 121.223 0.052 0.000 2.325 133 L HA 0.469 4.800 4.340 -0.015 0.000 0.281 133 L C -0.948 175.957 176.870 0.057 0.000 1.004 133 L CA -0.755 54.146 54.840 0.102 0.000 0.823 133 L CB 0.679 42.698 42.059 -0.067 0.000 1.236 133 L HN 0.452 nan 8.230 nan 0.000 0.415 134 F N 3.134 123.205 119.950 0.202 0.000 2.313 134 F HA 0.413 4.932 4.527 -0.014 0.000 0.369 134 F C 0.079 176.012 175.800 0.222 0.000 1.109 134 F CA -0.587 57.563 58.000 0.250 0.000 1.132 134 F CB 1.463 40.674 39.000 0.352 0.000 1.291 134 F HN 0.058 nan 8.300 nan 0.000 0.496 135 V N 2.640 122.725 119.914 0.286 0.000 2.448 135 V HA 0.367 4.478 4.120 -0.015 0.000 0.295 135 V C -0.022 176.173 176.094 0.168 0.000 1.025 135 V CA -0.731 61.646 62.300 0.129 0.000 0.859 135 V CB 1.861 33.721 31.823 0.060 0.000 0.988 135 V HN 0.623 nan 8.190 nan 0.000 0.431 136 T N 5.808 120.429 114.554 0.111 0.000 2.728 136 T HA 0.348 4.689 4.350 -0.015 0.000 0.296 136 T C 0.190 174.825 174.700 -0.110 0.000 0.940 136 T CA -0.566 61.553 62.100 0.033 0.000 1.013 136 T CB 0.255 69.119 68.868 -0.007 0.000 0.912 136 T HN 0.386 nan 8.240 nan 0.000 0.484 137 R N 3.630 124.071 120.500 -0.098 0.000 2.248 137 R HA 0.258 4.589 4.340 -0.015 0.000 0.337 137 R C -0.155 176.049 176.300 -0.159 0.000 1.106 137 R CA -0.545 55.489 56.100 -0.109 0.000 0.959 137 R CB 0.207 30.479 30.300 -0.046 0.000 1.075 137 R HN 0.531 nan 8.270 nan 0.000 0.480 138 I N 4.869 125.279 120.570 -0.267 0.000 2.363 138 I HA 0.094 4.255 4.170 -0.015 0.000 0.292 138 I C 1.271 177.324 176.117 -0.106 0.000 1.075 138 I CA 0.031 61.143 61.300 -0.314 0.000 1.333 138 I CB 0.533 38.081 38.000 -0.752 0.000 1.415 138 I HN 0.415 nan 8.210 nan 0.000 0.502 139 M N 6.649 126.218 119.600 -0.053 0.000 3.376 139 M HA 0.198 4.669 4.480 -0.015 0.000 0.218 139 M C -0.089 176.199 176.300 -0.021 0.000 1.295 139 M CA 0.237 55.518 55.300 -0.031 0.000 1.386 139 M CB -0.310 32.262 32.600 -0.047 0.000 1.205 139 M HN 0.563 nan 8.290 nan 0.000 0.496 140 Q N -0.602 119.198 119.800 0.000 0.000 2.462 140 Q HA 0.326 4.657 4.340 -0.015 0.000 0.285 140 Q C -1.386 174.568 176.000 -0.076 0.000 1.035 140 Q CA -1.075 54.670 55.803 -0.096 0.000 0.799 140 Q CB 2.407 31.000 28.738 -0.242 0.000 1.452 140 Q HN 0.121 nan 8.270 nan 0.000 0.404 141 D N 0.845 121.152 120.400 -0.154 0.000 2.350 141 D HA 0.395 5.026 4.640 -0.015 0.000 0.249 141 D C -1.144 174.987 176.300 -0.281 0.000 1.119 141 D CA 0.600 54.553 54.000 -0.079 0.000 0.886 141 D CB 0.468 41.235 40.800 -0.056 0.000 1.195 141 D HN 0.188 nan 8.370 nan 0.000 0.437 142 F N 0.491 120.522 119.950 0.134 0.000 2.561 142 F HA 0.134 4.654 4.527 -0.011 0.000 0.313 142 F C 0.681 176.543 175.800 0.103 0.000 1.126 142 F CA -0.997 57.083 58.000 0.133 0.000 0.918 142 F CB 1.523 40.655 39.000 0.220 0.000 1.199 142 F HN 0.159 nan 8.300 nan 0.000 0.444 143 E N 2.297 122.642 120.200 0.242 0.000 2.652 143 E HA 0.166 4.507 4.350 -0.015 0.000 0.255 143 E C -0.874 175.789 176.600 0.105 0.000 0.952 143 E CA 0.617 57.114 56.400 0.162 0.000 0.947 143 E CB 0.470 30.241 29.700 0.118 0.000 0.912 143 E HN 0.610 nan 8.360 nan 0.000 0.489 144 S N 2.717 118.455 115.700 0.064 0.000 2.588 144 S HA 0.182 4.643 4.470 -0.015 0.000 0.275 144 S C -0.736 173.787 174.600 -0.127 0.000 1.130 144 S CA -0.701 57.405 58.200 -0.156 0.000 0.855 144 S CB 1.428 64.356 63.200 -0.453 0.000 1.116 144 S HN 0.714 nan 8.310 nan 0.000 0.472 145 D N -0.499 119.781 120.400 -0.199 0.000 2.503 145 D HA 0.140 4.771 4.640 -0.015 0.000 0.218 145 D C 0.041 176.304 176.300 -0.061 0.000 1.183 145 D CA -0.067 53.915 54.000 -0.029 0.000 0.827 145 D CB 0.146 40.954 40.800 0.014 0.000 1.034 145 D HN 0.497 nan 8.370 nan 0.000 0.510 146 T N -2.218 112.118 114.554 -0.364 0.000 2.971 146 T HA 0.673 5.013 4.350 -0.015 0.000 0.304 146 T C -1.082 173.343 174.700 -0.458 0.000 1.038 146 T CA -0.740 61.247 62.100 -0.189 0.000 1.007 146 T CB 1.046 69.859 68.868 -0.091 0.000 1.055 146 T HN -0.069 nan 8.240 nan 0.000 0.451 147 F N 1.508 121.535 119.950 0.128 0.000 2.588 147 F HA 0.682 5.202 4.527 -0.012 0.000 0.314 147 F C -0.346 175.582 175.800 0.213 0.000 1.069 147 F CA -1.537 56.560 58.000 0.162 0.000 0.931 147 F CB 1.765 40.835 39.000 0.116 0.000 1.260 147 F HN 0.684 nan 8.300 nan 0.000 0.465 148 F N 4.498 124.582 119.950 0.224 0.000 2.443 148 F HA 0.477 4.995 4.527 -0.015 0.000 0.353 148 F C -2.030 173.834 175.800 0.107 0.000 1.101 148 F CA -2.380 55.688 58.000 0.113 0.000 1.226 148 F CB 0.430 39.429 39.000 -0.002 0.000 1.140 148 F HN 0.194 nan 8.300 nan 0.000 0.557 149 P HA 0.032 nan 4.420 nan 0.000 0.273 149 P C -1.139 176.007 177.300 -0.256 0.000 1.250 149 P CA -0.449 62.467 63.100 -0.307 0.000 0.793 149 P CB 0.352 31.848 31.700 -0.341 0.000 1.011 150 E N 0.688 120.823 120.200 -0.110 0.000 2.417 150 E HA 0.072 4.413 4.350 -0.015 0.000 0.261 150 E C -0.470 176.090 176.600 -0.065 0.000 1.000 150 E CA -0.176 56.199 56.400 -0.041 0.000 0.919 150 E CB -0.066 29.626 29.700 -0.013 0.000 0.955 150 E HN 0.273 nan 8.360 nan 0.000 0.455 151 I N 4.570 125.117 120.570 -0.038 0.000 2.322 151 I HA -0.002 4.158 4.170 -0.015 0.000 0.292 151 I C 0.226 176.358 176.117 0.025 0.000 1.060 151 I CA -0.302 60.948 61.300 -0.083 0.000 1.309 151 I CB 0.567 38.417 38.000 -0.249 0.000 1.415 151 I HN 0.490 nan 8.210 nan 0.000 0.492 152 D N 7.501 127.979 120.400 0.130 0.000 2.359 152 D HA 0.078 4.709 4.640 -0.015 0.000 0.250 152 D C 0.897 177.309 176.300 0.187 0.000 1.264 152 D CA 0.091 54.178 54.000 0.144 0.000 0.911 152 D CB 0.769 41.651 40.800 0.137 0.000 1.056 152 D HN 0.454 nan 8.370 nan 0.000 0.499 153 L N 2.744 124.048 121.223 0.135 0.000 2.551 153 L HA -0.028 4.302 4.340 -0.015 0.000 0.228 153 L C 1.937 178.879 176.870 0.120 0.000 1.153 153 L CA 0.286 55.223 54.840 0.161 0.000 0.851 153 L CB -0.144 42.000 42.059 0.142 0.000 0.959 153 L HN 0.356 nan 8.230 nan 0.000 0.451 154 E N 1.523 121.771 120.200 0.080 0.000 2.150 154 E HA -0.217 4.124 4.350 -0.015 0.000 0.193 154 E C 2.107 178.719 176.600 0.021 0.000 0.985 154 E CA 1.402 57.829 56.400 0.045 0.000 0.814 154 E CB 0.168 29.886 29.700 0.029 0.000 0.752 154 E HN 0.547 nan 8.360 nan 0.000 0.466 155 K N -1.786 118.614 120.400 0.000 0.000 2.287 155 K HA 0.004 4.315 4.320 -0.015 0.000 0.199 155 K C -0.061 176.431 176.600 -0.179 0.000 1.061 155 K CA 0.144 56.357 56.287 -0.124 0.000 0.976 155 K CB -0.048 32.323 32.500 -0.215 0.000 0.898 155 K HN 0.002 nan 8.250 nan 0.000 0.492 156 Y N 2.888 123.236 120.300 0.081 0.000 2.425 156 Y HA 0.238 4.779 4.550 -0.014 0.000 0.347 156 Y C -0.220 175.810 175.900 0.216 0.000 0.976 156 Y CA -0.900 57.283 58.100 0.138 0.000 1.190 156 Y CB 1.089 39.603 38.460 0.090 0.000 1.136 156 Y HN -0.177 nan 8.280 nan 0.000 0.517 157 K N 4.054 124.625 120.400 0.286 0.000 2.258 157 K HA 0.184 4.495 4.320 -0.015 0.000 0.284 157 K C -0.681 176.003 176.600 0.140 0.000 1.051 157 K CA -0.880 55.521 56.287 0.189 0.000 0.923 157 K CB 1.651 34.207 32.500 0.094 0.000 1.046 157 K HN 0.519 nan 8.250 nan 0.000 0.474 158 L N 5.072 126.304 121.223 0.015 0.000 2.433 158 L HA 0.113 4.444 4.340 -0.015 0.000 0.275 158 L C -0.451 176.300 176.870 -0.199 0.000 1.128 158 L CA 0.225 54.840 54.840 -0.375 0.000 0.875 158 L CB -0.090 41.774 42.059 -0.325 0.000 1.171 158 L HN 0.437 nan 8.230 nan 0.000 0.463 159 L N 8.186 129.284 121.223 -0.207 0.000 2.380 159 L HA 0.293 4.624 4.340 -0.015 0.000 0.273 159 L C -0.952 175.889 176.870 -0.049 0.000 1.138 159 L CA -1.324 53.474 54.840 -0.070 0.000 0.832 159 L CB 0.430 42.480 42.059 -0.016 0.000 1.124 159 L HN 0.585 nan 8.230 nan 0.000 0.454 160 P HA -0.021 nan 4.420 nan 0.000 0.241 160 P C -0.374 176.941 177.300 0.025 0.000 1.191 160 P CA 0.677 63.778 63.100 0.002 0.000 0.771 160 P CB 0.359 32.062 31.700 0.006 0.000 0.929 161 E N -1.718 118.516 120.200 0.057 0.000 2.407 161 E HA 0.463 4.804 4.350 -0.015 0.000 0.279 161 E C -1.854 174.854 176.600 0.181 0.000 1.012 161 E CA -0.990 55.460 56.400 0.083 0.000 0.800 161 E CB 1.345 31.073 29.700 0.046 0.000 1.276 161 E HN -0.145 nan 8.360 nan 0.000 0.452 162 Y N 0.640 120.964 120.300 0.039 0.000 2.436 162 Y HA 0.328 4.868 4.550 -0.016 0.000 0.327 162 Y C -2.804 173.150 175.900 0.090 0.000 1.138 162 Y CA -1.718 56.423 58.100 0.068 0.000 1.042 162 Y CB 2.252 40.759 38.460 0.078 0.000 1.302 162 Y HN 0.433 nan 8.280 nan 0.000 0.439 163 P HA 0.292 nan 4.420 nan 0.000 0.267 163 P C 0.499 177.806 177.300 0.012 0.000 1.205 163 P CA 1.580 64.592 63.100 -0.146 0.000 0.765 163 P CB 0.742 32.308 31.700 -0.222 0.000 0.828 164 G N 1.346 110.186 108.800 0.065 0.000 2.176 164 G HA2 -0.180 3.771 3.960 -0.015 0.000 0.253 164 G HA3 -0.180 3.771 3.960 -0.015 0.000 0.253 164 G C -0.121 174.885 174.900 0.175 0.000 0.979 164 G CA -0.156 45.007 45.100 0.105 0.000 0.641 164 G HN 0.547 nan 8.290 nan 0.000 0.530 165 V N 2.246 122.295 119.914 0.225 0.000 2.409 165 V HA 0.537 4.648 4.120 -0.015 0.000 0.291 165 V C 0.896 177.090 176.094 0.166 0.000 1.020 165 V CA -0.892 61.542 62.300 0.223 0.000 0.848 165 V CB 1.630 33.665 31.823 0.353 0.000 0.990 165 V HN 0.339 nan 8.190 nan 0.000 0.430 166 L N 3.448 124.759 121.223 0.147 0.000 2.456 166 L HA 0.171 4.502 4.340 -0.015 0.000 0.272 166 L C 1.321 178.316 176.870 0.209 0.000 1.189 166 L CA 0.287 55.237 54.840 0.184 0.000 0.846 166 L CB 0.804 43.000 42.059 0.228 0.000 1.111 166 L HN 0.705 nan 8.230 nan 0.000 0.475 167 S N -0.589 115.181 115.700 0.116 0.000 2.503 167 S HA -0.012 4.449 4.470 -0.015 0.000 0.215 167 S C 0.303 174.917 174.600 0.022 0.000 1.003 167 S CA -0.252 57.993 58.200 0.075 0.000 0.910 167 S CB -0.116 63.114 63.200 0.051 0.000 0.790 167 S HN 0.832 nan 8.310 nan 0.000 0.514 168 D N 1.050 121.452 120.400 0.003 0.000 2.423 168 D HA 0.235 4.865 4.640 -0.015 0.000 0.255 168 D C -0.048 176.176 176.300 -0.127 0.000 1.174 168 D CA -0.560 53.410 54.000 -0.050 0.000 1.008 168 D CB 0.505 41.280 40.800 -0.042 0.000 1.101 168 D HN -0.127 nan 8.370 nan 0.000 0.516 169 V N 1.237 121.058 119.914 -0.156 0.000 2.555 169 V HA 0.071 4.182 4.120 -0.015 0.000 0.286 169 V C 0.529 176.422 176.094 -0.336 0.000 1.044 169 V CA -0.298 61.852 62.300 -0.250 0.000 1.026 169 V CB 0.731 32.442 31.823 -0.186 0.000 0.981 169 V HN 0.416 nan 8.190 nan 0.000 0.480 170 Q N 3.545 122.984 119.800 -0.601 0.000 2.215 170 Q HA 0.636 4.967 4.340 -0.015 0.000 0.256 170 Q C -0.435 175.125 176.000 -0.733 0.000 0.972 170 Q CA -0.494 54.846 55.803 -0.772 0.000 0.889 170 Q CB 2.446 30.300 28.738 -1.473 0.000 1.281 170 Q HN 0.841 nan 8.270 nan 0.000 0.456 171 E N 0.678 120.600 120.200 -0.463 0.000 2.311 171 E HA 0.339 4.679 4.350 -0.015 0.000 0.281 171 E C -1.520 175.034 176.600 -0.077 0.000 0.905 171 E CA -0.096 56.159 56.400 -0.241 0.000 0.778 171 E CB 1.454 31.064 29.700 -0.149 0.000 1.240 171 E HN 0.500 nan 8.360 nan 0.000 0.410 172 E N 3.144 123.374 120.200 0.050 0.000 2.308 172 E HA 0.271 4.612 4.350 -0.015 0.000 0.275 172 E C -0.842 175.796 176.600 0.064 0.000 0.890 172 E CA -1.020 55.425 56.400 0.076 0.000 0.754 172 E CB 1.640 31.420 29.700 0.133 0.000 1.207 172 E HN 0.390 nan 8.360 nan 0.000 0.426 173 K N 0.666 121.095 120.400 0.048 0.000 3.088 173 K HA -0.248 4.063 4.320 -0.015 0.000 0.273 173 K C 0.620 177.254 176.600 0.056 0.000 1.111 173 K CA 1.066 57.384 56.287 0.051 0.000 0.803 173 K CB -1.974 30.561 32.500 0.058 0.000 1.226 173 K HN 1.157 nan 8.250 nan 0.000 0.485 174 G N -0.207 108.615 108.800 0.038 0.000 2.162 174 G HA2 -0.316 3.635 3.960 -0.015 0.000 0.260 174 G HA3 -0.316 3.635 3.960 -0.015 0.000 0.260 174 G C 0.169 175.093 174.900 0.041 0.000 0.976 174 G CA 0.477 45.595 45.100 0.030 0.000 0.655 174 G HN 0.403 nan 8.290 nan 0.000 0.533 175 I N 0.838 121.445 120.570 0.062 0.000 2.355 175 I HA 0.344 4.505 4.170 -0.015 0.000 0.288 175 I C 0.441 176.593 176.117 0.058 0.000 0.999 175 I CA -0.737 60.614 61.300 0.086 0.000 1.163 175 I CB 1.464 39.544 38.000 0.133 0.000 1.316 175 I HN -0.073 nan 8.210 nan 0.000 0.454 176 K N 6.379 126.778 120.400 -0.001 0.000 2.144 176 K HA 0.540 4.851 4.320 -0.015 0.000 0.270 176 K C -1.189 175.385 176.600 -0.044 0.000 1.005 176 K CA -0.429 55.804 56.287 -0.089 0.000 0.932 176 K CB 1.289 33.726 32.500 -0.106 0.000 1.021 176 K HN 0.523 nan 8.250 nan 0.000 0.462 177 Y N -1.223 118.920 120.300 -0.262 0.000 2.656 177 Y HA 0.497 5.038 4.550 -0.015 0.000 0.334 177 Y C -1.485 174.157 175.900 -0.431 0.000 1.179 177 Y CA -1.473 56.416 58.100 -0.352 0.000 1.050 177 Y CB 1.215 39.407 38.460 -0.446 0.000 1.308 177 Y HN 0.532 nan 8.280 nan 0.000 0.456 178 K N 0.998 121.244 120.400 -0.256 0.000 2.512 178 K HA 0.676 4.987 4.320 -0.015 0.000 0.263 178 K C -2.125 174.287 176.600 -0.314 0.000 0.966 178 K CA -0.787 55.279 56.287 -0.369 0.000 0.851 178 K CB 2.472 34.855 32.500 -0.195 0.000 1.395 178 K HN 0.622 nan 8.250 nan 0.000 0.440 179 F N 0.993 120.908 119.950 -0.059 0.000 2.421 179 F HA 0.390 4.906 4.527 -0.018 0.000 0.337 179 F C 0.142 175.926 175.800 -0.026 0.000 1.105 179 F CA -0.565 57.393 58.000 -0.069 0.000 1.049 179 F CB 1.847 40.743 39.000 -0.173 0.000 1.139 179 F HN 0.437 nan 8.300 nan 0.000 0.479 180 E N 1.498 121.814 120.200 0.194 0.000 2.343 180 E HA 0.647 4.987 4.350 -0.015 0.000 0.270 180 E C -1.549 175.021 176.600 -0.051 0.000 0.895 180 E CA -1.035 55.375 56.400 0.017 0.000 0.767 180 E CB 3.237 32.927 29.700 -0.016 0.000 1.248 180 E HN 0.249 nan 8.360 nan 0.000 0.440 181 V N 2.430 122.175 119.914 -0.281 0.000 2.531 181 V HA 0.378 4.489 4.120 -0.015 0.000 0.301 181 V C -1.334 174.480 176.094 -0.467 0.000 1.034 181 V CA -0.847 61.161 62.300 -0.486 0.000 0.865 181 V CB 0.621 32.000 31.823 -0.740 0.000 0.995 181 V HN 0.576 nan 8.190 nan 0.000 0.424 182 Y N 2.033 122.190 120.300 -0.239 0.000 2.487 182 Y HA 0.701 5.241 4.550 -0.016 0.000 0.337 182 Y C 0.226 176.134 175.900 0.014 0.000 1.076 182 Y CA -0.736 57.337 58.100 -0.045 0.000 1.115 182 Y CB 1.986 40.461 38.460 0.024 0.000 1.235 182 Y HN 0.669 nan 8.280 nan 0.000 0.468 183 E N 2.552 122.919 120.200 0.278 0.000 2.292 183 E HA 0.413 4.754 4.350 -0.015 0.000 0.272 183 E C -1.574 175.149 176.600 0.205 0.000 0.881 183 E CA -0.977 55.572 56.400 0.248 0.000 0.754 183 E CB 1.502 31.296 29.700 0.156 0.000 1.201 183 E HN 0.665 nan 8.360 nan 0.000 0.425 184 K N 2.829 123.289 120.400 0.099 0.000 2.306 184 K HA 0.506 4.816 4.320 -0.015 0.000 0.236 184 K C -0.990 175.620 176.600 0.016 0.000 1.013 184 K CA -0.910 55.285 56.287 -0.152 0.000 0.857 184 K CB 1.826 33.911 32.500 -0.692 0.000 1.214 184 K HN 0.371 nan 8.250 nan 0.000 0.449 185 N N 1.340 120.003 118.700 -0.062 0.000 2.572 185 N HA 0.143 4.874 4.740 -0.015 0.000 0.287 185 N C -2.169 173.298 175.510 -0.071 0.000 1.136 185 N CA -0.341 52.677 53.050 -0.053 0.000 0.900 185 N CB 1.487 39.874 38.487 -0.165 0.000 1.484 185 N HN 0.892 nan 8.380 nan 0.000 0.526 186 D N 0.000 120.368 120.400 -0.054 0.000 6.856 186 D HA 0.000 4.631 4.640 -0.015 0.000 0.175 186 D CA 0.000 53.965 54.000 -0.058 0.000 0.868 186 D CB 0.000 40.755 40.800 -0.075 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683