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 3khv_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RSVTYVcGGS LISPcWVISA THcFPKEDYI DATA SEQUENCE VYLGRSRLNS NTQGEMKFEV ENLILHKDYS AXAHHNDIAL LKIRRcAQPS DATA SEQUENCE RTIQTIALPS MYNDPQFGTS cEITGFGKEQ STDYLYPEQL KMTVVKLISH DATA SEQUENCE REcQHYYGSE VTTKMLcAAQ WKTDScQGDS GGPLVcSLQG RMTLTGIVSW DATA SEQUENCE GRXGcALDKP GVYTRVSHFL PWIRSHTK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.041 176.117 -0.126 0.000 1.063 16 I CA 0.000 61.219 61.300 -0.136 0.000 1.566 16 I CB 0.000 37.897 38.000 -0.172 0.000 1.214 17 I N 4.917 125.438 120.570 -0.082 0.000 2.396 17 I HA 0.526 4.697 4.170 0.000 0.000 0.289 17 I C 1.232 177.305 176.117 -0.072 0.000 1.056 17 I CA 0.863 62.127 61.300 -0.061 0.000 1.365 17 I CB 0.164 38.151 38.000 -0.022 0.000 1.407 17 I HN 0.885 nan 8.210 nan 0.000 0.509 18 G N 4.890 113.639 108.800 -0.084 0.000 2.539 18 G HA2 0.143 4.103 3.960 0.000 0.000 0.256 18 G HA3 0.143 4.103 3.960 0.000 0.000 0.256 18 G C 0.410 175.227 174.900 -0.139 0.000 1.233 18 G CA 0.014 45.062 45.100 -0.088 0.000 0.936 18 G HN 1.621 nan 8.290 nan 0.000 0.571 19 G N -0.660 108.071 108.800 -0.115 0.000 2.527 19 G HA2 0.352 4.312 3.960 0.000 0.000 0.268 19 G HA3 0.352 4.312 3.960 0.000 0.000 0.268 19 G C 0.049 174.852 174.900 -0.161 0.000 1.175 19 G CA 1.696 46.714 45.100 -0.136 0.000 0.962 19 G HN 2.620 nan 8.290 nan 0.000 0.560 20 E N -1.540 118.529 120.200 -0.218 0.000 2.423 20 E HA 0.636 4.986 4.350 0.000 0.000 0.280 20 E C -1.240 175.171 176.600 -0.315 0.000 1.030 20 E CA -1.181 55.094 56.400 -0.208 0.000 0.812 20 E CB 0.904 30.557 29.700 -0.077 0.000 1.313 20 E HN 0.445 nan 8.360 nan 0.000 0.456 21 F N 0.466 120.380 119.950 -0.060 0.000 2.380 21 F HA 0.569 5.096 4.527 0.000 0.000 0.325 21 F C 0.966 176.715 175.800 -0.084 0.000 1.136 21 F CA 0.461 58.419 58.000 -0.070 0.000 1.171 21 F CB 1.929 40.904 39.000 -0.042 0.000 1.230 21 F HN 0.523 nan 8.300 nan 0.000 0.554 22 T N -0.395 114.215 114.554 0.093 0.000 2.711 22 T HA 0.555 4.906 4.350 0.000 0.000 0.302 22 T C -0.757 173.932 174.700 -0.018 0.000 1.373 22 T CA -0.444 61.652 62.100 -0.007 0.000 1.000 22 T CB 1.164 69.971 68.868 -0.103 0.000 1.483 22 T HN 0.784 nan 8.240 nan 0.000 0.499 23 T N -0.189 114.335 114.554 -0.050 0.000 2.905 23 T HA 0.557 4.907 4.350 0.000 0.000 0.283 23 T C 1.128 175.775 174.700 -0.088 0.000 1.031 23 T CA -0.615 61.462 62.100 -0.039 0.000 1.002 23 T CB 0.979 69.838 68.868 -0.015 0.000 1.200 23 T HN 0.409 nan 8.240 nan 0.000 0.560 24 I N 0.753 121.292 120.570 -0.051 0.000 2.614 24 I HA 0.011 4.181 4.170 0.000 0.000 0.258 24 I C 2.048 178.098 176.117 -0.113 0.000 1.189 24 I CA 1.317 62.576 61.300 -0.069 0.000 1.462 24 I CB -0.848 37.170 38.000 0.031 0.000 1.092 24 I HN 0.742 nan 8.210 nan 0.000 0.442 25 E N 0.630 120.784 120.200 -0.077 0.000 2.160 25 E HA -0.185 4.165 4.350 0.000 0.000 0.195 25 E C 1.578 178.097 176.600 -0.136 0.000 0.991 25 E CA 1.230 57.584 56.400 -0.077 0.000 0.810 25 E CB -0.342 29.334 29.700 -0.039 0.000 0.742 25 E HN 0.498 nan 8.360 nan 0.000 0.466 26 N N 0.098 118.695 118.700 -0.171 0.000 2.398 26 N HA -0.010 4.730 4.740 0.000 0.000 0.188 26 N C -0.046 175.214 175.510 -0.417 0.000 1.122 26 N CA 0.395 53.320 53.050 -0.208 0.000 0.866 26 N CB 0.675 39.075 38.487 -0.143 0.000 0.970 26 N HN 0.067 nan 8.380 nan 0.000 0.462 27 Q N -0.320 119.144 119.800 -0.559 0.000 3.112 27 Q HA 0.165 4.505 4.340 0.000 0.000 0.300 27 Q C -2.055 173.458 176.000 -0.811 0.000 0.760 27 Q CA -0.895 54.301 55.803 -1.011 0.000 0.979 27 Q CB 1.520 29.868 28.738 -0.651 0.000 1.512 27 Q HN 0.166 nan 8.270 nan 0.000 0.378 28 P HA -0.135 nan 4.420 nan 0.000 0.226 28 P C 0.659 177.958 177.300 -0.001 0.000 1.146 28 P CA 1.094 64.085 63.100 -0.182 0.000 0.773 28 P CB -0.143 31.530 31.700 -0.044 0.000 0.772 29 W N -1.891 119.493 121.300 0.139 0.000 3.211 29 W HA 0.360 5.020 4.660 0.000 0.000 0.292 29 W C 0.464 177.085 176.519 0.170 0.000 1.268 29 W CA -1.058 56.366 57.345 0.132 0.000 1.702 29 W CB -1.387 28.134 29.460 0.102 0.000 1.092 29 W HN -0.266 nan 8.180 nan 0.000 0.643 30 F N 3.064 122.999 119.950 -0.026 0.000 2.456 30 F HA 0.557 5.085 4.527 0.000 0.000 0.358 30 F C 0.217 176.101 175.800 0.140 0.000 1.095 30 F CA -1.063 56.981 58.000 0.074 0.000 1.216 30 F CB 0.644 39.590 39.000 -0.089 0.000 1.125 30 F HN -0.018 nan 8.300 nan 0.000 0.549 31 A N 4.878 127.322 122.820 -0.626 0.000 2.337 31 A HA 0.824 5.144 4.320 0.000 0.000 0.329 31 A C -1.081 176.187 177.584 -0.526 0.000 1.146 31 A CA -0.427 51.414 52.037 -0.326 0.000 0.800 31 A CB 0.853 19.798 19.000 -0.093 0.000 1.220 31 A HN 1.179 nan 8.150 nan 0.000 0.472 32 A N 2.587 125.482 122.820 0.124 0.000 2.256 32 A HA 0.647 4.967 4.320 0.000 0.000 0.317 32 A C -0.385 177.454 177.584 0.426 0.000 1.318 32 A CA -0.323 51.992 52.037 0.462 0.000 0.894 32 A CB -0.182 19.360 19.000 0.902 0.000 1.165 32 A HN 0.700 nan 8.150 nan 0.000 0.525 33 I N 2.671 123.267 120.570 0.043 0.000 2.359 33 I HA 0.434 4.604 4.170 0.000 0.000 0.294 33 I C -0.722 175.307 176.117 -0.147 0.000 0.987 33 I CA -0.352 61.003 61.300 0.091 0.000 1.225 33 I CB 0.914 38.956 38.000 0.070 0.000 1.366 33 I HN 0.674 nan 8.210 nan 0.000 0.466 34 Y N 4.382 124.800 120.300 0.197 0.000 2.633 34 Y HA 0.648 5.198 4.550 0.000 0.000 0.339 34 Y C -0.049 175.958 175.900 0.179 0.000 1.045 34 Y CA -1.044 57.151 58.100 0.159 0.000 1.098 34 Y CB 1.934 40.521 38.460 0.212 0.000 1.296 34 Y HN 0.464 nan 8.280 nan 0.000 0.494 35 R N 0.356 120.980 120.500 0.207 0.000 2.892 35 R HA 0.608 4.948 4.340 0.000 0.000 0.265 35 R C -1.243 175.026 176.300 -0.052 0.000 1.025 35 R CA -1.151 54.907 56.100 -0.072 0.000 0.982 35 R CB 1.378 31.465 30.300 -0.354 0.000 1.185 35 R HN 0.702 nan 8.270 nan 0.000 0.484 36 R N 1.067 121.480 120.500 -0.145 0.000 2.891 36 R HA 0.112 4.452 4.340 0.000 0.000 0.248 36 R C -0.281 175.977 176.300 -0.069 0.000 1.439 36 R CA 0.115 56.167 56.100 -0.080 0.000 1.288 36 R CB 0.736 30.994 30.300 -0.070 0.000 1.212 36 R HN 0.428 nan 8.270 nan 0.000 0.605 37 S N 1.570 117.254 115.700 -0.026 0.000 2.438 37 S HA 0.272 4.742 4.470 0.000 0.000 0.227 37 S C -0.726 173.875 174.600 0.002 0.000 1.265 37 S CA -0.523 57.670 58.200 -0.012 0.000 1.265 37 S CB -0.264 62.930 63.200 -0.010 0.000 0.987 37 S HN 0.277 nan 8.310 nan 0.000 0.502 38 V N 1.401 121.322 119.914 0.012 0.000 3.161 38 V HA 0.040 4.160 4.120 0.000 0.000 0.456 38 V C -0.496 175.633 176.094 0.058 0.000 0.682 38 V CA 0.721 63.040 62.300 0.031 0.000 1.992 38 V CB -1.438 30.395 31.823 0.017 0.000 2.464 38 V HN 1.389 nan 8.190 nan 0.000 0.494 39 T N 2.918 117.549 114.554 0.129 0.000 3.137 39 T HA 0.155 4.506 4.350 0.000 0.000 0.396 39 T C -1.120 173.746 174.700 0.277 0.000 1.675 39 T CA -0.223 61.981 62.100 0.174 0.000 0.999 39 T CB -0.345 68.555 68.868 0.055 0.000 1.779 39 T HN 1.812 nan 8.240 nan 0.000 0.485 40 Y N 3.658 123.996 120.300 0.063 0.000 2.496 40 Y HA 0.516 5.066 4.550 0.000 0.000 0.334 40 Y C 1.222 177.051 175.900 -0.118 0.000 1.080 40 Y CA 0.576 58.535 58.100 -0.236 0.000 1.355 40 Y CB 0.700 38.985 38.460 -0.292 0.000 1.193 40 Y HN 0.666 nan 8.280 nan 0.000 0.523 41 V N 3.721 123.262 119.914 -0.622 0.000 2.602 41 V HA 0.083 4.203 4.120 0.000 0.000 0.235 41 V C 0.243 176.051 176.094 -0.477 0.000 1.087 41 V CA 0.440 62.512 62.300 -0.379 0.000 1.117 41 V CB 0.165 31.897 31.823 -0.150 0.000 0.820 41 V HN 0.776 nan 8.190 nan 0.000 0.490 42 c N -1.139 117.036 118.600 -0.708 0.000 3.311 42 c HA 0.687 5.258 4.570 0.000 0.000 0.325 42 c C 0.559 174.504 174.090 -0.241 0.000 1.352 42 c CA -0.728 55.374 56.329 -0.378 0.000 1.308 42 c CB 0.935 43.211 42.510 -0.390 0.000 1.619 42 c HN 0.600 nan 8.230 nan 0.000 0.469 43 G N 0.046 108.873 108.800 0.045 0.000 2.580 43 G HA2 0.679 4.639 3.960 0.000 0.000 0.278 43 G HA3 0.679 4.639 3.960 0.000 0.000 0.278 43 G C -0.123 174.682 174.900 -0.158 0.000 1.212 43 G CA 0.409 45.513 45.100 0.007 0.000 0.939 43 G HN 1.376 nan 8.290 nan 0.000 0.513 44 G N -1.696 106.879 108.800 -0.374 0.000 2.649 44 G HA2 0.537 4.497 3.960 0.000 0.000 0.290 44 G HA3 0.537 4.497 3.960 0.000 0.000 0.290 44 G C -1.330 173.524 174.900 -0.076 0.000 1.426 44 G CA -0.335 44.685 45.100 -0.133 0.000 0.794 44 G HN 0.785 nan 8.290 nan 0.000 0.483 45 S N -0.624 115.117 115.700 0.068 0.000 2.532 45 S HA 0.457 4.927 4.470 0.000 0.000 0.299 45 S C -0.891 173.799 174.600 0.149 0.000 1.105 45 S CA -0.466 57.842 58.200 0.180 0.000 1.018 45 S CB 1.643 64.959 63.200 0.194 0.000 1.021 45 S HN 0.658 nan 8.310 nan 0.000 0.483 46 L N 5.423 126.765 121.223 0.199 0.000 2.342 46 L HA 0.420 4.760 4.340 0.000 0.000 0.285 46 L C 0.684 177.634 176.870 0.133 0.000 1.095 46 L CA 0.149 55.080 54.840 0.151 0.000 0.843 46 L CB -0.139 42.016 42.059 0.160 0.000 1.201 46 L HN 0.801 nan 8.230 nan 0.000 0.445 47 I N 1.089 121.724 120.570 0.108 0.000 3.728 47 I HA 0.313 4.484 4.170 0.000 0.000 0.307 47 I C 0.394 176.560 176.117 0.082 0.000 1.276 47 I CA 0.250 61.592 61.300 0.070 0.000 1.285 47 I CB -0.186 37.849 38.000 0.058 0.000 1.038 47 I HN 0.606 nan 8.210 nan 0.000 0.445 48 S N -1.167 114.605 115.700 0.119 0.000 2.595 48 S HA 0.434 4.904 4.470 0.000 0.000 0.270 48 S C -2.531 172.123 174.600 0.090 0.000 1.145 48 S CA -0.855 57.417 58.200 0.120 0.000 0.825 48 S CB 1.271 64.573 63.200 0.170 0.000 1.107 48 S HN -0.234 nan 8.310 nan 0.000 0.461 49 P HA -0.046 nan 4.420 nan 0.000 0.218 49 P C 0.709 177.937 177.300 -0.121 0.000 1.152 49 P CA 1.610 64.704 63.100 -0.010 0.000 0.857 49 P CB -0.100 31.608 31.700 0.015 0.000 0.787 50 c N -5.242 113.290 118.600 -0.114 0.000 3.243 50 c HA 0.296 4.866 4.570 0.000 0.000 0.286 50 c C 0.043 173.768 174.090 -0.608 0.000 1.373 50 c CA -0.674 55.425 56.329 -0.384 0.000 1.749 50 c CB -1.412 40.846 42.510 -0.421 0.000 2.313 50 c HN 0.190 nan 8.230 nan 0.000 0.644 51 W N 0.042 121.271 121.300 -0.119 0.000 2.739 51 W HA 0.633 5.293 4.660 0.000 0.000 0.331 51 W C -0.780 175.694 176.519 -0.076 0.000 1.049 51 W CA -0.545 56.742 57.345 -0.096 0.000 1.234 51 W CB 1.080 30.500 29.460 -0.067 0.000 1.404 51 W HN -0.336 nan 8.180 nan 0.000 0.477 52 V N 5.514 125.514 119.914 0.143 0.000 2.448 52 V HA 0.439 4.559 4.120 0.000 0.000 0.295 52 V C -0.302 175.875 176.094 0.138 0.000 1.025 52 V CA -1.084 61.271 62.300 0.092 0.000 0.859 52 V CB 1.622 33.449 31.823 0.007 0.000 0.988 52 V HN 0.528 nan 8.190 nan 0.000 0.431 53 I N 3.980 124.628 120.570 0.130 0.000 2.437 53 I HA 0.689 4.859 4.170 0.000 0.000 0.298 53 I C 0.247 176.424 176.117 0.101 0.000 0.984 53 I CA 0.590 61.971 61.300 0.135 0.000 1.214 53 I CB 1.866 39.944 38.000 0.131 0.000 1.365 53 I HN 0.774 nan 8.210 nan 0.000 0.469 54 S N 4.466 120.229 115.700 0.105 0.000 3.287 54 S HA 0.818 5.288 4.470 0.000 0.000 0.324 54 S C -1.421 173.181 174.600 0.004 0.000 1.205 54 S CA -0.177 58.066 58.200 0.070 0.000 1.020 54 S CB 1.209 64.507 63.200 0.163 0.000 1.398 54 S HN 0.776 nan 8.310 nan 0.000 0.679 55 A N 0.810 123.573 122.820 -0.096 0.000 2.330 55 A HA 0.618 4.938 4.320 0.000 0.000 0.327 55 A C 0.736 178.161 177.584 -0.264 0.000 1.155 55 A CA -0.208 51.693 52.037 -0.225 0.000 0.803 55 A CB 0.864 19.638 19.000 -0.377 0.000 1.208 55 A HN 0.701 nan 8.150 nan 0.000 0.477 56 T N 1.062 115.474 114.554 -0.236 0.000 2.833 56 T HA -0.147 4.203 4.350 0.000 0.000 0.269 56 T C 1.693 176.130 174.700 -0.439 0.000 1.054 56 T CA 2.001 63.930 62.100 -0.285 0.000 1.135 56 T CB -0.489 68.084 68.868 -0.492 0.000 0.869 56 T HN 0.890 nan 8.240 nan 0.000 0.466 57 H N -0.597 118.206 119.070 -0.444 0.000 2.518 57 H HA -0.009 4.547 4.556 0.000 0.000 0.289 57 H C 1.864 177.063 175.328 -0.214 0.000 1.051 57 H CA 0.929 56.853 56.048 -0.207 0.000 1.280 57 H CB -0.876 28.935 29.762 0.082 0.000 1.380 57 H HN 0.364 nan 8.280 nan 0.000 0.566 58 c N 0.543 118.699 118.600 -0.739 0.000 2.448 58 c HA 0.124 4.694 4.570 0.000 0.000 0.280 58 c C 0.640 174.231 174.090 -0.832 0.000 1.398 58 c CA 0.081 55.877 56.329 -0.889 0.000 1.774 58 c CB -1.123 40.570 42.510 -1.361 0.000 1.888 58 c HN 0.359 nan 8.230 nan 0.000 0.519 59 F N -0.141 119.724 119.950 -0.141 0.000 2.679 59 F HA 0.546 5.074 4.527 0.000 0.000 0.341 59 F C -1.555 174.246 175.800 0.001 0.000 1.095 59 F CA -1.579 56.381 58.000 -0.068 0.000 1.004 59 F CB -0.249 38.603 39.000 -0.246 0.000 1.388 59 F HN -0.257 nan 8.300 nan 0.000 0.505 60 P HA 0.188 nan 4.420 nan 0.000 0.373 60 P C -0.267 177.131 177.300 0.164 0.000 1.219 60 P CA -0.150 63.052 63.100 0.170 0.000 1.291 60 P CB 0.992 32.758 31.700 0.110 0.000 1.527 61 K N 0.806 121.316 120.400 0.182 0.000 2.462 61 K HA 0.010 4.330 4.320 0.000 0.000 0.257 61 K C 0.581 177.315 176.600 0.224 0.000 1.062 61 K CA -0.000 56.372 56.287 0.143 0.000 0.923 61 K CB 0.202 32.753 32.500 0.085 0.000 1.210 61 K HN -0.247 nan 8.250 nan 0.000 0.502 62 E N -0.402 119.865 120.200 0.111 0.000 3.603 62 E HA -0.252 4.099 4.350 0.000 0.000 0.295 62 E C -0.238 176.371 176.600 0.015 0.000 0.720 62 E CA 1.854 58.286 56.400 0.053 0.000 0.983 62 E CB -0.981 28.733 29.700 0.023 0.000 1.514 62 E HN 0.631 nan 8.360 nan 0.000 0.455 63 D N -0.651 119.724 120.400 -0.042 0.000 2.491 63 D HA 0.134 4.774 4.640 0.000 0.000 0.228 63 D C -0.002 176.044 176.300 -0.423 0.000 1.183 63 D CA 0.127 53.986 54.000 -0.235 0.000 0.827 63 D CB -0.174 40.425 40.800 -0.336 0.000 0.989 63 D HN 0.203 nan 8.370 nan 0.000 0.494 64 Y N 0.074 120.405 120.300 0.051 0.000 2.462 64 Y HA 0.505 5.056 4.550 0.000 0.000 0.346 64 Y C 0.187 176.128 175.900 0.069 0.000 0.976 64 Y CA -0.975 57.176 58.100 0.084 0.000 1.044 64 Y CB 2.151 40.655 38.460 0.074 0.000 1.230 64 Y HN -0.257 nan 8.280 nan 0.000 0.455 65 I N 3.150 123.895 120.570 0.292 0.000 2.498 65 I HA 0.545 4.715 4.170 0.000 0.000 0.290 65 I C -1.271 175.010 176.117 0.273 0.000 1.032 65 I CA -1.108 60.291 61.300 0.165 0.000 1.073 65 I CB 1.981 40.034 38.000 0.089 0.000 1.251 65 I HN 0.210 nan 8.210 nan 0.000 0.426 66 V N 6.160 126.164 119.914 0.150 0.000 2.444 66 V HA 0.417 4.538 4.120 0.000 0.000 0.294 66 V C -0.974 175.246 176.094 0.209 0.000 1.022 66 V CA -0.649 61.801 62.300 0.250 0.000 0.850 66 V CB 1.569 33.496 31.823 0.174 0.000 0.992 66 V HN 0.448 nan 8.190 nan 0.000 0.426 67 Y N 4.401 124.899 120.300 0.330 0.000 2.457 67 Y HA 0.732 5.282 4.550 0.000 0.000 0.333 67 Y C 0.083 176.164 175.900 0.302 0.000 1.119 67 Y CA -0.761 57.513 58.100 0.291 0.000 1.143 67 Y CB 1.791 40.410 38.460 0.265 0.000 1.230 67 Y HN 0.377 nan 8.280 nan 0.000 0.469 68 L N 0.819 122.319 121.223 0.461 0.000 2.370 68 L HA 0.550 4.890 4.340 0.000 0.000 0.266 68 L C 0.471 177.523 176.870 0.303 0.000 1.002 68 L CA -0.935 54.120 54.840 0.359 0.000 0.818 68 L CB 2.122 44.405 42.059 0.374 0.000 1.325 68 L HN 0.913 nan 8.230 nan 0.000 0.418 69 G N 1.717 110.665 108.800 0.246 0.000 2.246 69 G HA2 -0.278 3.682 3.960 0.000 0.000 0.273 69 G HA3 -0.278 3.682 3.960 0.000 0.000 0.273 69 G C -0.004 175.015 174.900 0.199 0.000 1.055 69 G CA 0.306 45.518 45.100 0.187 0.000 0.851 69 G HN 0.652 nan 8.290 nan 0.000 0.500 70 R N -0.419 120.243 120.500 0.270 0.000 2.437 70 R HA 0.613 4.953 4.340 0.000 0.000 0.310 70 R C 0.826 177.333 176.300 0.346 0.000 0.955 70 R CA -0.160 56.108 56.100 0.279 0.000 0.851 70 R CB 0.955 31.443 30.300 0.314 0.000 1.161 70 R HN 0.071 nan 8.270 nan 0.000 0.446 71 S N 2.964 118.824 115.700 0.266 0.000 2.540 71 S HA 0.262 4.732 4.470 0.000 0.000 0.222 71 S C 0.072 174.921 174.600 0.414 0.000 1.008 71 S CA -0.221 58.137 58.200 0.264 0.000 0.939 71 S CB 0.393 63.660 63.200 0.112 0.000 0.865 71 S HN 0.543 nan 8.310 nan 0.000 0.499 72 R N 0.812 121.495 120.500 0.304 0.000 2.670 72 R HA 0.386 4.726 4.340 0.000 0.000 0.289 72 R C 0.397 176.577 176.300 -0.200 0.000 0.965 72 R CA -0.723 55.449 56.100 0.119 0.000 0.899 72 R CB 1.064 31.382 30.300 0.030 0.000 1.173 72 R HN 0.013 nan 8.270 nan 0.000 0.456 73 L N 1.598 122.525 121.223 -0.493 0.000 2.005 73 L HA -0.043 4.297 4.340 0.000 0.000 0.207 73 L C 0.264 176.983 176.870 -0.251 0.000 1.072 73 L CA 2.036 56.457 54.840 -0.699 0.000 0.744 73 L CB -0.159 41.531 42.059 -0.615 0.000 0.895 73 L HN 0.680 nan 8.230 nan 0.000 0.433 74 N N -0.557 118.044 118.700 -0.165 0.000 2.351 74 N HA 0.128 4.868 4.740 0.000 0.000 0.254 74 N C -0.506 174.939 175.510 -0.109 0.000 1.241 74 N CA 0.025 53.010 53.050 -0.108 0.000 0.883 74 N CB 1.200 39.648 38.487 -0.065 0.000 1.202 74 N HN 0.077 nan 8.380 nan 0.000 0.512 75 S N 0.248 115.875 115.700 -0.122 0.000 2.632 75 S HA 0.401 4.871 4.470 0.000 0.000 0.289 75 S C -0.313 174.216 174.600 -0.119 0.000 1.115 75 S CA -0.776 57.368 58.200 -0.094 0.000 0.889 75 S CB 1.834 64.999 63.200 -0.057 0.000 1.116 75 S HN 0.114 nan 8.310 nan 0.000 0.486 76 N N 2.312 120.961 118.700 -0.085 0.000 2.949 76 N HA 0.157 4.897 4.740 0.000 0.000 0.243 76 N C -0.916 174.580 175.510 -0.024 0.000 1.113 76 N CA -0.060 52.945 53.050 -0.076 0.000 0.980 76 N CB 0.728 39.186 38.487 -0.049 0.000 1.256 76 N HN 0.451 nan 8.380 nan 0.000 0.508 77 T N 1.741 116.291 114.554 -0.007 0.000 2.709 77 T HA -0.116 4.235 4.350 0.000 0.000 0.269 77 T C 0.961 175.684 174.700 0.038 0.000 1.008 77 T CA 0.347 62.465 62.100 0.030 0.000 1.194 77 T CB -0.087 68.822 68.868 0.068 0.000 0.986 77 T HN 0.446 nan 8.240 nan 0.000 0.508 78 Q N 2.522 122.339 119.800 0.029 0.000 2.300 78 Q HA 0.403 4.743 4.340 0.000 0.000 0.280 78 Q C 1.246 177.271 176.000 0.042 0.000 1.033 78 Q CA -0.001 55.820 55.803 0.030 0.000 0.903 78 Q CB 0.351 29.100 28.738 0.019 0.000 1.195 78 Q HN 0.821 nan 8.270 nan 0.000 0.386 79 G N 1.488 110.315 108.800 0.044 0.000 2.254 79 G HA2 -0.315 3.645 3.960 0.000 0.000 0.225 79 G HA3 -0.315 3.645 3.960 0.000 0.000 0.225 79 G C -0.044 174.900 174.900 0.073 0.000 1.003 79 G CA 0.044 45.176 45.100 0.052 0.000 0.622 79 G HN 0.976 nan 8.290 nan 0.000 0.507 80 E N 0.964 121.220 120.200 0.094 0.000 2.438 80 E HA 0.493 4.843 4.350 0.000 0.000 0.261 80 E C 0.201 176.866 176.600 0.108 0.000 1.103 80 E CA 0.018 56.505 56.400 0.145 0.000 0.959 80 E CB 0.459 30.273 29.700 0.190 0.000 0.958 80 E HN 0.398 nan 8.360 nan 0.000 0.447 81 M N 1.549 121.214 119.600 0.109 0.000 2.395 81 M HA 0.292 4.773 4.480 0.000 0.000 0.307 81 M C -0.552 175.545 176.300 -0.338 0.000 1.091 81 M CA -0.802 54.403 55.300 -0.157 0.000 0.919 81 M CB 2.413 34.894 32.600 -0.198 0.000 1.662 81 M HN 0.502 nan 8.290 nan 0.000 0.440 82 K N 2.683 122.701 120.400 -0.637 0.000 2.206 82 K HA 0.685 5.005 4.320 0.000 0.000 0.264 82 K C -1.913 174.177 176.600 -0.849 0.000 0.967 82 K CA -0.222 55.579 56.287 -0.810 0.000 0.844 82 K CB 1.042 33.119 32.500 -0.705 0.000 1.099 82 K HN 0.470 nan 8.250 nan 0.000 0.441 83 F N 1.415 121.198 119.950 -0.278 0.000 2.577 83 F HA 0.361 4.888 4.527 0.000 0.000 0.318 83 F C 0.384 176.098 175.800 -0.142 0.000 1.065 83 F CA -0.950 56.951 58.000 -0.166 0.000 0.929 83 F CB 1.650 40.577 39.000 -0.122 0.000 1.237 83 F HN 0.370 nan 8.300 nan 0.000 0.468 84 E N 0.547 120.807 120.200 0.099 0.000 2.280 84 E HA 0.416 4.767 4.350 0.000 0.000 0.261 84 E C -0.918 175.692 176.600 0.017 0.000 1.088 84 E CA -0.619 55.801 56.400 0.034 0.000 0.915 84 E CB 2.100 31.803 29.700 0.005 0.000 1.141 84 E HN 0.237 nan 8.360 nan 0.000 0.433 85 V N 2.295 122.208 119.914 -0.003 0.000 2.270 85 V HA 0.027 4.147 4.120 0.000 0.000 0.263 85 V C 1.523 177.561 176.094 -0.094 0.000 1.066 85 V CA -0.023 62.234 62.300 -0.070 0.000 0.857 85 V CB 0.572 32.353 31.823 -0.071 0.000 1.099 85 V HN 0.695 nan 8.190 nan 0.000 0.476 86 E N 4.141 124.258 120.200 -0.138 0.000 2.160 86 E HA -0.143 4.207 4.350 0.000 0.000 0.195 86 E C 0.377 176.897 176.600 -0.133 0.000 0.991 86 E CA 1.098 57.417 56.400 -0.136 0.000 0.810 86 E CB 0.246 29.834 29.700 -0.187 0.000 0.742 86 E HN 0.832 nan 8.360 nan 0.000 0.466 87 N N -0.561 118.032 118.700 -0.179 0.000 2.324 87 N HA 0.277 5.017 4.740 0.000 0.000 0.285 87 N C -2.046 173.379 175.510 -0.141 0.000 1.076 87 N CA -0.646 52.330 53.050 -0.123 0.000 0.864 87 N CB 1.948 40.385 38.487 -0.083 0.000 1.632 87 N HN -0.085 nan 8.380 nan 0.000 0.478 88 L N 3.652 124.802 121.223 -0.123 0.000 2.356 88 L HA 0.556 4.896 4.340 0.000 0.000 0.264 88 L C -1.426 175.375 176.870 -0.115 0.000 1.029 88 L CA -0.402 54.309 54.840 -0.214 0.000 0.897 88 L CB 0.376 42.265 42.059 -0.283 0.000 1.256 88 L HN 0.524 nan 8.230 nan 0.000 0.444 89 I N 5.714 126.252 120.570 -0.054 0.000 2.297 89 I HA 0.297 4.467 4.170 0.000 0.000 0.291 89 I C -0.377 175.780 176.117 0.067 0.000 1.033 89 I CA -0.346 60.954 61.300 -0.000 0.000 1.253 89 I CB 0.731 38.717 38.000 -0.023 0.000 1.396 89 I HN 0.397 nan 8.210 nan 0.000 0.476 90 L N 5.257 126.523 121.223 0.072 0.000 2.344 90 L HA 0.421 4.761 4.340 0.000 0.000 0.272 90 L C 0.011 177.001 176.870 0.200 0.000 1.035 90 L CA -0.948 53.960 54.840 0.112 0.000 0.807 90 L CB 1.312 43.401 42.059 0.050 0.000 1.237 90 L HN 0.518 nan 8.230 nan 0.000 0.442 91 H N 1.377 120.488 119.070 0.068 0.000 2.848 91 H HA 0.047 4.603 4.556 0.000 0.000 0.317 91 H C 0.613 176.022 175.328 0.135 0.000 1.046 91 H CA 0.267 56.339 56.048 0.039 0.000 1.470 91 H CB 0.901 30.460 29.762 -0.339 0.000 1.483 91 H HN 0.442 nan 8.280 nan 0.000 0.548 92 K N 2.830 123.324 120.400 0.157 0.000 2.362 92 K HA -0.076 4.244 4.320 0.000 0.000 0.200 92 K C 0.025 176.804 176.600 0.298 0.000 1.046 92 K CA 0.925 57.339 56.287 0.211 0.000 0.952 92 K CB 0.399 32.986 32.500 0.144 0.000 0.753 92 K HN 0.664 nan 8.250 nan 0.000 0.466 93 D N -0.051 120.666 120.400 0.528 0.000 2.525 93 D HA -0.017 4.623 4.640 0.000 0.000 0.229 93 D C -0.457 175.980 176.300 0.228 0.000 1.202 93 D CA -0.162 54.039 54.000 0.335 0.000 0.828 93 D CB -0.069 40.922 40.800 0.319 0.000 1.008 93 D HN 0.105 nan 8.370 nan 0.000 0.493 94 Y N 2.509 122.887 120.300 0.131 0.000 2.379 94 Y HA 0.253 4.803 4.550 0.000 0.000 0.337 94 Y C 0.127 176.036 175.900 0.015 0.000 1.238 94 Y CA -0.575 57.560 58.100 0.059 0.000 1.405 94 Y CB 0.762 39.272 38.460 0.082 0.000 1.310 94 Y HN -0.103 nan 8.280 nan 0.000 0.569 95 S N 3.989 119.072 115.700 -1.029 0.000 2.592 95 S HA 0.788 5.258 4.470 0.000 0.000 0.275 95 S C -0.829 173.086 174.600 -1.142 0.000 1.169 95 S CA -0.600 57.069 58.200 -0.886 0.000 0.958 95 S CB 0.543 63.409 63.200 -0.556 0.000 1.095 95 S HN 1.131 nan 8.310 nan 0.000 0.471 99 H N 1.978 120.490 119.070 -0.930 0.000 2.547 99 H HA 0.398 4.955 4.556 0.000 0.000 0.342 99 H C -0.787 174.555 175.328 0.023 0.000 1.048 99 H CA -0.420 55.488 56.048 -0.233 0.000 1.204 99 H CB 1.355 31.166 29.762 0.082 0.000 1.493 99 H HN 0.759 nan 8.280 nan 0.000 0.511 100 H N 2.522 121.501 119.070 -0.152 0.000 2.467 100 H HA 0.061 4.617 4.556 0.000 0.000 0.331 100 H C 0.329 175.678 175.328 0.035 0.000 1.120 100 H CA -0.837 55.179 56.048 -0.053 0.000 1.270 100 H CB 1.134 30.825 29.762 -0.120 0.000 1.466 100 H HN 0.709 nan 8.280 nan 0.000 0.504 101 N N 1.992 120.776 118.700 0.139 0.000 2.727 101 N HA -0.200 4.540 4.740 0.000 0.000 0.249 101 N C -0.622 174.843 175.510 -0.074 0.000 1.048 101 N CA 0.650 53.656 53.050 -0.073 0.000 0.714 101 N CB -0.894 37.407 38.487 -0.310 0.000 0.959 101 N HN 0.664 nan 8.380 nan 0.000 0.544 102 D N 1.207 121.635 120.400 0.047 0.000 2.545 102 D HA 0.365 5.005 4.640 0.000 0.000 0.227 102 D C 0.036 176.207 176.300 -0.215 0.000 1.150 102 D CA 0.146 54.201 54.000 0.091 0.000 1.046 102 D CB -0.249 40.713 40.800 0.271 0.000 1.098 102 D HN 0.467 nan 8.370 nan 0.000 0.502 103 I N 0.913 121.272 120.570 -0.350 0.000 2.692 103 I HA 0.647 4.817 4.170 0.000 0.000 0.293 103 I C -1.773 174.189 176.117 -0.259 0.000 1.200 103 I CA -0.587 60.459 61.300 -0.423 0.000 1.036 103 I CB 1.668 39.157 38.000 -0.852 0.000 1.258 103 I HN 0.233 nan 8.210 nan 0.000 0.421 104 A N 7.325 130.141 122.820 -0.007 0.000 2.539 104 A HA 0.863 5.183 4.320 0.000 0.000 0.296 104 A C -2.055 175.685 177.584 0.260 0.000 1.073 104 A CA -0.561 51.586 52.037 0.183 0.000 0.700 104 A CB 1.851 20.948 19.000 0.161 0.000 1.296 104 A HN 0.645 nan 8.150 nan 0.000 0.405 105 L N 1.071 122.444 121.223 0.250 0.000 2.362 105 L HA 0.616 4.956 4.340 0.000 0.000 0.275 105 L C -1.519 175.431 176.870 0.133 0.000 0.998 105 L CA -0.654 54.322 54.840 0.225 0.000 0.820 105 L CB 1.916 44.079 42.059 0.175 0.000 1.270 105 L HN 0.580 nan 8.230 nan 0.000 0.415 106 L N 3.808 125.097 121.223 0.110 0.000 2.349 106 L HA 0.454 4.794 4.340 0.000 0.000 0.278 106 L C -0.219 176.516 176.870 -0.226 0.000 0.996 106 L CA -0.268 54.507 54.840 -0.108 0.000 0.825 106 L CB 1.647 43.573 42.059 -0.221 0.000 1.243 106 L HN 0.384 nan 8.230 nan 0.000 0.412 107 K N 4.567 124.643 120.400 -0.540 0.000 2.227 107 K HA 0.617 4.937 4.320 0.000 0.000 0.280 107 K C -0.590 175.653 176.600 -0.595 0.000 1.041 107 K CA -0.450 55.187 56.287 -1.084 0.000 0.905 107 K CB 0.734 32.449 32.500 -1.308 0.000 1.068 107 K HN 0.676 nan 8.250 nan 0.000 0.470 108 I N 1.540 121.764 120.570 -0.578 0.000 2.607 108 I HA 0.662 4.833 4.170 0.000 0.000 0.305 108 I C -0.527 175.392 176.117 -0.330 0.000 0.995 108 I CA -1.065 59.987 61.300 -0.412 0.000 1.148 108 I CB 1.726 39.368 38.000 -0.596 0.000 1.323 108 I HN 0.680 nan 8.210 nan 0.000 0.461 109 R N 2.804 123.260 120.500 -0.074 0.000 2.690 109 R HA 0.505 4.845 4.340 0.000 0.000 0.269 109 R C -1.026 175.410 176.300 0.227 0.000 1.037 109 R CA -0.898 55.238 56.100 0.060 0.000 0.877 109 R CB 1.051 31.324 30.300 -0.044 0.000 1.255 109 R HN 0.750 nan 8.270 nan 0.000 0.467 110 R N 0.327 120.870 120.500 0.072 0.000 2.222 110 R HA -0.261 4.079 4.340 0.000 0.000 0.320 110 R C -0.181 176.204 176.300 0.143 0.000 0.978 110 R CA 1.306 57.459 56.100 0.088 0.000 1.007 110 R CB -0.354 29.996 30.300 0.083 0.000 0.758 110 R HN 0.653 nan 8.270 nan 0.000 0.424 111 c N 0.030 118.676 118.600 0.078 0.000 2.555 111 c HA 0.608 5.178 4.570 0.000 0.000 0.364 111 c C 0.682 174.807 174.090 0.058 0.000 2.249 111 c CA -0.038 56.268 56.329 -0.039 0.000 1.843 111 c CB 0.846 43.296 42.510 -0.099 0.000 1.954 111 c HN 0.822 nan 8.230 nan 0.000 0.458 112 A N 0.496 123.248 122.820 -0.114 0.000 2.363 112 A HA 0.459 4.779 4.320 0.000 0.000 0.270 112 A C -0.565 177.094 177.584 0.124 0.000 1.121 112 A CA -0.024 52.074 52.037 0.103 0.000 0.800 112 A CB 0.053 19.012 19.000 -0.069 0.000 1.052 112 A HN 0.817 nan 8.150 nan 0.000 0.493 113 Q N 2.551 122.456 119.800 0.174 0.000 2.368 113 Q HA 0.307 4.647 4.340 0.000 0.000 0.256 113 Q C -2.406 173.659 176.000 0.109 0.000 0.980 113 Q CA -1.727 54.145 55.803 0.115 0.000 0.887 113 Q CB 0.878 29.677 28.738 0.102 0.000 1.221 113 Q HN 0.491 nan 8.270 nan 0.000 0.458 114 P HA -0.070 nan 4.420 nan 0.000 0.266 114 P C -0.643 176.707 177.300 0.084 0.000 1.193 114 P CA 0.488 63.644 63.100 0.093 0.000 0.770 114 P CB 0.777 32.526 31.700 0.083 0.000 0.836 115 S N 0.867 116.619 115.700 0.086 0.000 2.714 115 S HA 0.353 4.823 4.470 0.000 0.000 0.280 115 S C 0.728 175.370 174.600 0.069 0.000 1.200 115 S CA -0.979 57.264 58.200 0.072 0.000 0.900 115 S CB 1.093 64.335 63.200 0.070 0.000 1.235 115 S HN 0.333 nan 8.310 nan 0.000 0.512 116 R N 0.555 121.088 120.500 0.056 0.000 2.148 116 R HA -0.000 4.340 4.340 0.000 0.000 0.227 116 R C 1.540 177.864 176.300 0.040 0.000 1.103 116 R CA 1.914 58.042 56.100 0.046 0.000 0.983 116 R CB -0.509 29.812 30.300 0.035 0.000 0.874 116 R HN 0.846 nan 8.270 nan 0.000 0.451 117 T N -2.569 112.015 114.554 0.050 0.000 3.134 117 T HA 0.354 4.704 4.350 0.000 0.000 0.260 117 T C 0.434 175.178 174.700 0.073 0.000 1.027 117 T CA -0.365 61.763 62.100 0.047 0.000 0.913 117 T CB 0.107 69.009 68.868 0.056 0.000 1.046 117 T HN 0.008 nan 8.240 nan 0.000 0.553 118 I N 1.519 122.144 120.570 0.091 0.000 2.563 118 I HA 0.457 4.627 4.170 0.000 0.000 0.285 118 I C -1.233 174.968 176.117 0.139 0.000 1.123 118 I CA -0.716 60.660 61.300 0.127 0.000 1.059 118 I CB 1.931 40.021 38.000 0.150 0.000 1.229 118 I HN 0.053 nan 8.210 nan 0.000 0.442 119 Q N 2.893 122.803 119.800 0.184 0.000 2.511 119 Q HA 0.494 4.834 4.340 0.000 0.000 0.289 119 Q C -0.604 175.574 176.000 0.296 0.000 1.021 119 Q CA -0.709 55.226 55.803 0.220 0.000 0.785 119 Q CB 2.863 31.746 28.738 0.241 0.000 1.472 119 Q HN 0.750 nan 8.270 nan 0.000 0.411 120 T N -1.957 112.734 114.554 0.228 0.000 2.934 120 T HA 0.729 5.079 4.350 0.000 0.000 0.283 120 T C -0.082 174.684 174.700 0.110 0.000 1.005 120 T CA -0.621 61.588 62.100 0.182 0.000 1.041 120 T CB 0.939 69.865 68.868 0.097 0.000 1.042 120 T HN 0.436 nan 8.240 nan 0.000 0.505 121 I N 1.462 121.997 120.570 -0.060 0.000 2.474 121 I HA 0.673 4.843 4.170 0.000 0.000 0.294 121 I C 0.074 176.054 176.117 -0.228 0.000 1.005 121 I CA -0.924 60.136 61.300 -0.399 0.000 1.113 121 I CB 1.196 38.660 38.000 -0.892 0.000 1.289 121 I HN 1.045 nan 8.210 nan 0.000 0.436 122 A N 7.433 130.124 122.820 -0.215 0.000 2.371 122 A HA 0.594 4.915 4.320 0.000 0.000 0.257 122 A C -0.304 177.210 177.584 -0.116 0.000 1.089 122 A CA -0.439 51.525 52.037 -0.122 0.000 0.794 122 A CB 0.115 19.059 19.000 -0.094 0.000 1.029 122 A HN 0.784 nan 8.150 nan 0.000 0.488 123 L N 1.918 123.105 121.223 -0.060 0.000 2.456 123 L HA 0.361 4.701 4.340 0.000 0.000 0.257 123 L C -1.860 174.997 176.870 -0.021 0.000 1.162 123 L CA -1.816 53.005 54.840 -0.031 0.000 0.808 123 L CB 0.424 42.484 42.059 0.003 0.000 1.136 123 L HN 0.485 nan 8.230 nan 0.000 0.466 124 P HA 0.206 nan 4.420 nan 0.000 0.279 124 P C -1.099 176.214 177.300 0.023 0.000 1.282 124 P CA -0.526 62.579 63.100 0.009 0.000 0.788 124 P CB 0.681 32.398 31.700 0.028 0.000 1.139 125 S N 0.051 115.766 115.700 0.025 0.000 2.541 125 S HA 0.351 4.821 4.470 0.000 0.000 0.283 125 S C 0.232 174.867 174.600 0.057 0.000 1.196 125 S CA -0.524 57.695 58.200 0.032 0.000 1.062 125 S CB 0.110 63.322 63.200 0.019 0.000 1.009 125 S HN 0.342 nan 8.310 nan 0.000 0.502 126 M N 3.110 122.754 119.600 0.073 0.000 2.256 126 M HA -0.115 4.366 4.480 0.000 0.000 0.392 126 M C -0.534 175.885 176.300 0.199 0.000 1.406 126 M CA 0.939 56.321 55.300 0.138 0.000 0.861 126 M CB -0.757 31.914 32.600 0.118 0.000 1.977 126 M HN 0.777 nan 8.290 nan 0.000 0.492 127 Y N 0.945 121.158 120.300 -0.145 0.000 3.001 127 Y HA -0.272 4.279 4.550 0.000 0.000 0.207 127 Y C 0.054 175.937 175.900 -0.028 0.000 1.231 127 Y CA 0.765 58.758 58.100 -0.177 0.000 1.024 127 Y CB -1.867 36.459 38.460 -0.224 0.000 1.267 127 Y HN 0.662 nan 8.280 nan 0.000 0.501 128 N N 1.490 120.246 118.700 0.094 0.000 2.581 128 N HA 0.328 5.068 4.740 0.000 0.000 0.279 128 N C -1.767 173.775 175.510 0.053 0.000 1.124 128 N CA -0.575 52.515 53.050 0.066 0.000 0.833 128 N CB 1.015 39.528 38.487 0.044 0.000 1.338 128 N HN 0.138 nan 8.380 nan 0.000 0.533 129 D N 2.274 122.704 120.400 0.050 0.000 2.433 129 D HA 0.441 5.081 4.640 0.000 0.000 0.236 129 D C -2.239 174.062 176.300 0.002 0.000 1.026 129 D CA -1.132 52.895 54.000 0.045 0.000 0.884 129 D CB 1.579 42.440 40.800 0.100 0.000 1.384 129 D HN 0.296 nan 8.370 nan 0.000 0.477 130 P HA -0.017 nan 4.420 nan 0.000 0.270 130 P C -0.084 177.185 177.300 -0.051 0.000 1.221 130 P CA -0.005 63.084 63.100 -0.019 0.000 0.788 130 P CB 0.634 32.331 31.700 -0.004 0.000 0.904 131 Q N 0.504 120.252 119.800 -0.086 0.000 2.454 131 Q HA 0.152 4.492 4.340 0.000 0.000 0.247 131 Q C -0.590 175.408 176.000 -0.003 0.000 1.028 131 Q CA -0.130 55.568 55.803 -0.176 0.000 0.910 131 Q CB 0.131 28.796 28.738 -0.121 0.000 1.276 131 Q HN 0.311 nan 8.270 nan 0.000 0.489 132 F N 0.740 120.679 119.950 -0.018 0.000 2.484 132 F HA 0.243 4.771 4.527 0.000 0.000 0.360 132 F C 1.524 177.304 175.800 -0.033 0.000 1.101 132 F CA 0.401 58.385 58.000 -0.026 0.000 1.251 132 F CB 0.785 39.775 39.000 -0.016 0.000 1.132 132 F HN 0.915 nan 8.300 nan 0.000 0.570 133 G N 1.762 110.652 108.800 0.150 0.000 2.176 133 G HA2 -0.240 3.720 3.960 0.000 0.000 0.232 133 G HA3 -0.240 3.720 3.960 0.000 0.000 0.232 133 G C 0.072 174.982 174.900 0.016 0.000 0.986 133 G CA -0.242 44.888 45.100 0.049 0.000 0.643 133 G HN 0.622 nan 8.290 nan 0.000 0.522 134 T N 1.750 116.321 114.554 0.029 0.000 2.898 134 T HA 0.509 4.860 4.350 0.000 0.000 0.301 134 T C 0.649 175.334 174.700 -0.026 0.000 1.049 134 T CA 0.638 62.738 62.100 -0.000 0.000 1.095 134 T CB 1.307 70.177 68.868 0.004 0.000 0.976 134 T HN 0.277 nan 8.240 nan 0.000 0.539 135 S N 1.346 117.026 115.700 -0.033 0.000 2.499 135 S HA 0.506 4.976 4.470 0.000 0.000 0.279 135 S C -0.151 174.420 174.600 -0.049 0.000 1.219 135 S CA -0.797 57.375 58.200 -0.047 0.000 1.062 135 S CB 0.155 63.331 63.200 -0.040 0.000 0.978 135 S HN 0.768 nan 8.310 nan 0.000 0.489 136 c N 2.099 120.658 118.600 -0.068 0.000 3.213 136 c HA 0.633 5.203 4.570 0.000 0.000 0.319 136 c C -0.232 173.819 174.090 -0.066 0.000 1.386 136 c CA -1.042 55.245 56.329 -0.069 0.000 1.494 136 c CB 1.465 43.910 42.510 -0.108 0.000 1.905 136 c HN 0.863 nan 8.230 nan 0.000 0.456 137 E N 0.684 120.859 120.200 -0.041 0.000 2.263 137 E HA 0.805 5.156 4.350 0.000 0.000 0.264 137 E C -1.251 175.335 176.600 -0.023 0.000 0.923 137 E CA -0.514 55.872 56.400 -0.024 0.000 0.802 137 E CB 1.876 31.589 29.700 0.021 0.000 1.228 137 E HN 0.645 nan 8.360 nan 0.000 0.417 138 I N -1.876 118.681 120.570 -0.022 0.000 2.607 138 I HA 0.523 4.693 4.170 0.000 0.000 0.290 138 I C -0.912 175.177 176.117 -0.047 0.000 1.129 138 I CA -0.730 60.577 61.300 0.012 0.000 1.042 138 I CB 2.241 40.275 38.000 0.056 0.000 1.242 138 I HN 0.259 nan 8.210 nan 0.000 0.421 139 T N 3.444 117.965 114.554 -0.055 0.000 2.887 139 T HA 0.928 5.278 4.350 0.000 0.000 0.288 139 T C -0.019 174.478 174.700 -0.339 0.000 1.021 139 T CA -0.758 61.175 62.100 -0.280 0.000 1.000 139 T CB 1.959 70.580 68.868 -0.411 0.000 1.034 139 T HN 1.186 nan 8.240 nan 0.000 0.467 140 G N 0.168 108.623 108.800 -0.575 0.000 2.338 140 G HA2 0.433 4.393 3.960 0.000 0.000 0.295 140 G HA3 0.433 4.393 3.960 0.000 0.000 0.295 140 G C -1.245 173.381 174.900 -0.456 0.000 1.461 140 G CA -0.755 44.094 45.100 -0.419 0.000 0.817 140 G HN 0.491 nan 8.290 nan 0.000 0.556 141 F N 1.524 121.401 119.950 -0.122 0.000 2.639 141 F HA 0.398 4.925 4.527 0.000 0.000 0.300 141 F C 1.781 177.384 175.800 -0.329 0.000 1.109 141 F CA -0.165 57.707 58.000 -0.213 0.000 1.335 141 F CB 0.588 39.367 39.000 -0.368 0.000 1.014 141 F HN 0.643 nan 8.300 nan 0.000 0.537 142 G N 0.545 109.233 108.800 -0.187 0.000 2.699 142 G HA2 0.088 4.048 3.960 0.000 0.000 0.246 142 G HA3 0.088 4.048 3.960 0.000 0.000 0.246 142 G C 0.140 174.777 174.900 -0.437 0.000 1.219 142 G CA -0.645 44.195 45.100 -0.433 0.000 0.866 142 G HN 0.147 nan 8.290 nan 0.000 0.572 143 K N -0.204 119.915 120.400 -0.468 0.000 2.469 143 K HA 0.015 4.335 4.320 0.000 0.000 0.274 143 K C 0.960 177.495 176.600 -0.109 0.000 0.983 143 K CA 0.386 56.556 56.287 -0.195 0.000 0.974 143 K CB 0.926 33.387 32.500 -0.066 0.000 0.913 143 K HN 0.610 nan 8.250 nan 0.000 0.493 144 E N 1.164 121.337 120.200 -0.045 0.000 2.447 144 E HA -0.038 4.312 4.350 0.000 0.000 0.195 144 E C -0.219 176.370 176.600 -0.019 0.000 1.028 144 E CA 0.501 56.871 56.400 -0.049 0.000 0.876 144 E CB 0.536 30.224 29.700 -0.021 0.000 0.885 144 E HN 0.405 nan 8.360 nan 0.000 0.500 145 Q N -0.753 119.051 119.800 0.007 0.000 2.295 145 Q HA 0.243 4.583 4.340 0.000 0.000 0.268 145 Q C 0.032 176.055 176.000 0.037 0.000 1.010 145 Q CA -0.270 55.547 55.803 0.024 0.000 0.856 145 Q CB 2.095 30.856 28.738 0.038 0.000 1.349 145 Q HN -0.090 nan 8.270 nan 0.000 0.412 146 S N 0.211 115.931 115.700 0.034 0.000 2.380 146 S HA -0.205 4.265 4.470 0.000 0.000 0.229 146 S C 1.720 176.358 174.600 0.062 0.000 1.043 146 S CA 2.356 60.581 58.200 0.043 0.000 1.038 146 S CB -0.176 63.046 63.200 0.036 0.000 0.872 146 S HN 0.866 nan 8.310 nan 0.000 0.456 147 T N -0.581 114.011 114.554 0.064 0.000 3.088 147 T HA 0.071 4.421 4.350 0.000 0.000 0.259 147 T C 0.254 175.020 174.700 0.110 0.000 1.122 147 T CA 0.003 62.150 62.100 0.079 0.000 1.095 147 T CB -0.308 68.598 68.868 0.062 0.000 0.930 147 T HN 0.078 nan 8.240 nan 0.000 0.508 148 D N 0.818 121.284 120.400 0.110 0.000 2.443 148 D HA 0.053 4.693 4.640 0.000 0.000 0.234 148 D C 0.252 176.674 176.300 0.205 0.000 1.172 148 D CA 0.061 54.149 54.000 0.146 0.000 0.878 148 D CB 0.517 41.394 40.800 0.128 0.000 1.204 148 D HN 0.327 nan 8.370 nan 0.000 0.453 149 Y N 0.773 121.128 120.300 0.092 0.000 2.559 149 Y HA 0.231 4.781 4.550 0.000 0.000 0.279 149 Y C 0.631 176.593 175.900 0.104 0.000 1.117 149 Y CA 0.127 58.277 58.100 0.084 0.000 1.263 149 Y CB 0.426 38.914 38.460 0.048 0.000 1.230 149 Y HN 0.240 nan 8.280 nan 0.000 0.528 150 L N 0.551 121.883 121.223 0.183 0.000 2.454 150 L HA 0.161 4.502 4.340 0.000 0.000 0.256 150 L C -0.925 176.124 176.870 0.298 0.000 1.136 150 L CA -0.832 54.085 54.840 0.128 0.000 0.804 150 L CB 0.254 42.408 42.059 0.159 0.000 1.181 150 L HN -0.018 nan 8.230 nan 0.000 0.469 151 Y N 0.390 120.684 120.300 -0.009 0.000 2.487 151 Y HA 0.397 4.947 4.550 0.000 0.000 0.337 151 Y C -1.884 174.035 175.900 0.033 0.000 1.076 151 Y CA -3.334 54.769 58.100 0.005 0.000 1.115 151 Y CB 0.711 39.153 38.460 -0.030 0.000 1.235 151 Y HN 0.307 nan 8.280 nan 0.000 0.468 152 P HA 0.034 nan 4.420 nan 0.000 0.268 152 P C 0.050 177.466 177.300 0.193 0.000 1.205 152 P CA 0.051 63.279 63.100 0.212 0.000 0.771 152 P CB 1.518 33.351 31.700 0.222 0.000 0.858 153 E N 1.191 121.484 120.200 0.154 0.000 2.170 153 E HA -0.087 4.263 4.350 0.000 0.000 0.191 153 E C 0.686 177.368 176.600 0.137 0.000 0.981 153 E CA 1.060 57.496 56.400 0.061 0.000 0.830 153 E CB -0.034 29.678 29.700 0.019 0.000 0.775 153 E HN 0.404 nan 8.360 nan 0.000 0.470 154 Q N 0.039 119.992 119.800 0.254 0.000 2.222 154 Q HA 0.372 4.713 4.340 0.000 0.000 0.252 154 Q C -1.021 175.265 176.000 0.477 0.000 0.926 154 Q CA -0.730 55.269 55.803 0.327 0.000 0.899 154 Q CB 1.114 29.934 28.738 0.138 0.000 1.250 154 Q HN 0.210 nan 8.270 nan 0.000 0.441 155 L N 2.624 124.035 121.223 0.314 0.000 2.483 155 L HA 0.270 4.611 4.340 0.000 0.000 0.276 155 L C -0.885 175.895 176.870 -0.151 0.000 1.213 155 L CA 0.953 55.673 54.840 -0.200 0.000 0.843 155 L CB 0.333 42.120 42.059 -0.454 0.000 1.107 155 L HN 0.643 nan 8.230 nan 0.000 0.487 156 K N 6.036 126.218 120.400 -0.363 0.000 2.443 156 K HA 0.714 5.035 4.320 0.000 0.000 0.251 156 K C -1.137 175.251 176.600 -0.353 0.000 0.972 156 K CA -0.798 55.270 56.287 -0.365 0.000 0.833 156 K CB 2.348 34.599 32.500 -0.416 0.000 1.317 156 K HN 0.772 nan 8.250 nan 0.000 0.441 157 M N -1.000 118.430 119.600 -0.282 0.000 2.465 157 M HA 0.525 5.006 4.480 0.000 0.000 0.284 157 M C -1.282 174.920 176.300 -0.164 0.000 1.212 157 M CA -0.505 54.666 55.300 -0.214 0.000 0.910 157 M CB 2.506 34.988 32.600 -0.197 0.000 1.725 157 M HN 0.573 nan 8.290 nan 0.000 0.477 158 T N 0.609 115.091 114.554 -0.120 0.000 2.647 158 T HA 0.798 5.149 4.350 0.000 0.000 0.295 158 T C -1.771 172.885 174.700 -0.073 0.000 1.126 158 T CA -0.466 61.576 62.100 -0.097 0.000 1.040 158 T CB 2.092 70.903 68.868 -0.095 0.000 1.472 158 T HN 0.677 nan 8.240 nan 0.000 0.500 159 V N 2.180 122.053 119.914 -0.069 0.000 2.680 159 V HA 0.832 4.953 4.120 0.000 0.000 0.309 159 V C -0.303 175.744 176.094 -0.078 0.000 1.052 159 V CA -0.528 61.732 62.300 -0.067 0.000 0.908 159 V CB 1.388 33.175 31.823 -0.060 0.000 1.001 159 V HN 0.882 nan 8.190 nan 0.000 0.431 160 V N 1.458 121.317 119.914 -0.092 0.000 3.114 160 V HA 0.710 4.830 4.120 0.000 0.000 0.308 160 V C -0.964 175.057 176.094 -0.122 0.000 1.168 160 V CA -1.090 61.143 62.300 -0.111 0.000 1.015 160 V CB 2.288 34.053 31.823 -0.097 0.000 1.050 160 V HN 0.769 nan 8.190 nan 0.000 0.433 161 K N 1.979 122.298 120.400 -0.134 0.000 2.221 161 K HA 0.627 4.947 4.320 0.000 0.000 0.258 161 K C -1.325 175.210 176.600 -0.107 0.000 0.944 161 K CA -0.932 55.288 56.287 -0.112 0.000 0.823 161 K CB 2.048 34.483 32.500 -0.108 0.000 1.113 161 K HN 0.517 nan 8.250 nan 0.000 0.431 162 L N 3.611 124.794 121.223 -0.066 0.000 2.499 162 L HA 0.147 4.487 4.340 0.000 0.000 0.273 162 L C 0.057 176.883 176.870 -0.073 0.000 1.195 162 L CA 0.766 55.580 54.840 -0.044 0.000 0.882 162 L CB -0.121 41.986 42.059 0.079 0.000 1.133 162 L HN 0.458 nan 8.230 nan 0.000 0.483 163 I N 1.933 122.390 120.570 -0.189 0.000 2.562 163 I HA 0.331 4.501 4.170 0.000 0.000 0.301 163 I C 0.402 176.112 176.117 -0.679 0.000 1.003 163 I CA -0.725 60.409 61.300 -0.277 0.000 1.127 163 I CB 1.942 39.853 38.000 -0.149 0.000 1.304 163 I HN 0.685 nan 8.210 nan 0.000 0.446 164 S N 2.835 118.076 115.700 -0.764 0.000 2.585 164 S HA 0.058 4.529 4.470 0.000 0.000 0.273 164 S C 1.043 175.345 174.600 -0.496 0.000 1.339 164 S CA -0.170 57.355 58.200 -1.125 0.000 1.028 164 S CB 0.666 63.657 63.200 -0.347 0.000 0.906 164 S HN 0.802 nan 8.310 nan 0.000 0.528 165 H N 1.849 120.647 119.070 -0.453 0.000 2.321 165 H HA -0.116 4.440 4.556 0.000 0.000 0.300 165 H C 2.493 177.734 175.328 -0.144 0.000 1.087 165 H CA 1.565 57.493 56.048 -0.201 0.000 1.319 165 H CB -0.019 29.701 29.762 -0.070 0.000 1.379 165 H HN 0.752 nan 8.280 nan 0.000 0.501 166 R N 0.739 121.195 120.500 -0.074 0.000 2.096 166 R HA -0.205 4.135 4.340 0.000 0.000 0.240 166 R C 2.412 178.613 176.300 -0.165 0.000 1.139 166 R CA 2.152 58.172 56.100 -0.133 0.000 0.952 166 R CB -0.211 30.052 30.300 -0.063 0.000 0.854 166 R HN 0.507 nan 8.270 nan 0.000 0.436 167 E N -0.490 119.588 120.200 -0.203 0.000 2.051 167 E HA -0.225 4.125 4.350 0.000 0.000 0.192 167 E C 1.887 178.148 176.600 -0.565 0.000 0.991 167 E CA 1.430 57.616 56.400 -0.356 0.000 0.799 167 E CB -0.193 29.315 29.700 -0.320 0.000 0.748 167 E HN 0.439 nan 8.360 nan 0.000 0.449 168 c N 0.983 119.389 118.600 -0.323 0.000 2.448 168 c HA 0.017 4.587 4.570 0.000 0.000 0.280 168 c C 2.130 176.220 174.090 -0.001 0.000 1.398 168 c CA 0.342 56.585 56.329 -0.144 0.000 1.774 168 c CB -0.937 41.602 42.510 0.050 0.000 1.888 168 c HN 0.457 nan 8.230 nan 0.000 0.519 169 Q N 0.419 120.206 119.800 -0.022 0.000 2.336 169 Q HA -0.048 4.292 4.340 0.000 0.000 0.231 169 Q C 1.555 177.539 176.000 -0.026 0.000 0.900 169 Q CA 0.110 55.922 55.803 0.015 0.000 0.966 169 Q CB -0.385 28.278 28.738 -0.126 0.000 1.219 169 Q HN 0.905 nan 8.270 nan 0.000 0.412 170 H N -2.593 116.535 119.070 0.098 0.000 2.486 170 H HA -0.371 4.185 4.556 0.000 0.000 0.238 170 H C -0.032 175.324 175.328 0.045 0.000 1.147 170 H CA 2.183 58.272 56.048 0.069 0.000 1.020 170 H CB -1.412 28.384 29.762 0.056 0.000 1.434 170 H HN 0.449 nan 8.280 nan 0.000 0.509 171 Y N 0.557 120.583 120.300 -0.457 0.000 2.871 171 Y HA -0.085 4.465 4.550 0.000 0.000 0.191 171 Y C 2.405 178.132 175.900 -0.290 0.000 0.815 171 Y CA 1.566 59.411 58.100 -0.425 0.000 0.820 171 Y CB -0.910 37.302 38.460 -0.413 0.000 1.018 171 Y HN 0.119 nan 8.280 nan 0.000 0.598 172 Y N -0.256 120.174 120.300 0.216 0.000 2.481 172 Y HA 0.320 4.870 4.550 0.000 0.000 0.247 172 Y C 1.439 177.434 175.900 0.159 0.000 1.151 172 Y CA -0.182 58.039 58.100 0.203 0.000 1.238 172 Y CB 0.094 38.733 38.460 0.299 0.000 1.179 172 Y HN 0.590 nan 8.280 nan 0.000 0.524 173 G N 0.568 109.507 108.800 0.231 0.000 2.629 173 G HA2 -0.384 3.576 3.960 0.000 0.000 0.313 173 G HA3 -0.384 3.576 3.960 0.000 0.000 0.313 173 G C 1.469 176.464 174.900 0.159 0.000 1.217 173 G CA 0.903 46.093 45.100 0.150 0.000 0.994 173 G HN 0.270 nan 8.290 nan 0.000 0.549 174 S N 1.114 116.893 115.700 0.132 0.000 2.501 174 S HA 0.111 4.582 4.470 0.000 0.000 0.220 174 S C 1.787 176.471 174.600 0.139 0.000 0.997 174 S CA 1.368 59.640 58.200 0.120 0.000 0.919 174 S CB 0.016 63.264 63.200 0.079 0.000 0.778 174 S HN 0.645 nan 8.310 nan 0.000 0.523 175 E N 1.457 121.748 120.200 0.152 0.000 2.233 175 E HA -0.130 4.221 4.350 0.000 0.000 0.199 175 E C 0.779 177.474 176.600 0.157 0.000 1.004 175 E CA 1.033 57.492 56.400 0.098 0.000 0.819 175 E CB -0.402 29.343 29.700 0.074 0.000 0.738 175 E HN 0.512 nan 8.360 nan 0.000 0.478 176 V N -0.192 119.886 119.914 0.273 0.000 2.472 176 V HA 0.440 4.560 4.120 0.000 0.000 0.290 176 V C 0.102 176.283 176.094 0.146 0.000 1.037 176 V CA -0.628 61.823 62.300 0.252 0.000 0.908 176 V CB 1.529 33.525 31.823 0.289 0.000 0.985 176 V HN 0.082 nan 8.190 nan 0.000 0.454 177 T N 0.101 114.637 114.554 -0.031 0.000 2.905 177 T HA 0.428 4.778 4.350 0.000 0.000 0.283 177 T C 1.212 175.687 174.700 -0.374 0.000 1.031 177 T CA 0.161 62.213 62.100 -0.080 0.000 1.002 177 T CB 1.231 70.033 68.868 -0.109 0.000 1.200 177 T HN 1.103 nan 8.240 nan 0.000 0.560 178 T N -1.663 112.723 114.554 -0.280 0.000 3.007 178 T HA 0.012 4.363 4.350 0.000 0.000 0.270 178 T C 1.260 175.694 174.700 -0.443 0.000 1.107 178 T CA 0.685 62.562 62.100 -0.371 0.000 1.118 178 T CB -0.487 68.354 68.868 -0.044 0.000 0.889 178 T HN 0.660 nan 8.240 nan 0.000 0.506 179 K N 0.322 120.546 120.400 -0.294 0.000 2.458 179 K HA 0.336 4.656 4.320 0.000 0.000 0.194 179 K C 0.146 176.674 176.600 -0.120 0.000 1.024 179 K CA 0.110 56.258 56.287 -0.233 0.000 1.108 179 K CB -0.042 32.420 32.500 -0.062 0.000 0.846 179 K HN 0.465 nan 8.250 nan 0.000 0.518 180 M N 0.643 120.122 119.600 -0.203 0.000 2.644 180 M HA 0.441 4.921 4.480 0.000 0.000 0.304 180 M C -1.012 175.188 176.300 -0.167 0.000 1.215 180 M CA -0.778 54.453 55.300 -0.115 0.000 0.871 180 M CB 2.311 34.887 32.600 -0.040 0.000 1.740 180 M HN -0.137 nan 8.290 nan 0.000 0.464 181 L N 0.600 121.774 121.223 -0.081 0.000 2.401 181 L HA 0.641 4.981 4.340 0.000 0.000 0.266 181 L C -1.385 175.485 176.870 0.000 0.000 0.991 181 L CA -0.739 54.058 54.840 -0.071 0.000 0.818 181 L CB 2.337 44.369 42.059 -0.044 0.000 1.321 181 L HN 0.781 nan 8.230 nan 0.000 0.413 182 c N 2.063 120.643 118.600 -0.034 0.000 2.470 182 c HA 0.982 5.552 4.570 0.000 0.000 0.341 182 c C 0.214 174.313 174.090 0.015 0.000 1.190 182 c CA -0.537 55.816 56.329 0.040 0.000 1.904 182 c CB 1.237 43.781 42.510 0.055 0.000 2.354 182 c HN 0.886 nan 8.230 nan 0.000 0.509 183 A N 0.799 123.668 122.820 0.081 0.000 2.589 183 A HA 0.996 5.316 4.320 0.000 0.000 0.296 183 A C -0.662 176.914 177.584 -0.013 0.000 1.062 183 A CA 0.344 52.365 52.037 -0.025 0.000 0.686 183 A CB 1.234 20.138 19.000 -0.161 0.000 1.282 183 A HN 2.031 nan 8.150 nan 0.000 0.404 184 A N -0.102 122.632 122.820 -0.143 0.000 4.056 184 A HA 0.591 4.911 4.320 0.000 0.000 0.277 184 A C 0.109 177.484 177.584 -0.347 0.000 1.037 184 A CA 0.395 52.277 52.037 -0.259 0.000 0.572 184 A CB -0.468 18.235 19.000 -0.494 0.000 1.685 184 A HN 1.193 nan 8.150 nan 0.000 0.799 185 Q N -1.471 118.183 119.800 -0.243 0.000 2.045 185 Q HA -0.347 3.994 4.340 0.000 0.000 0.199 185 Q C -0.084 175.994 176.000 0.130 0.000 0.862 185 Q CA 2.518 58.309 55.803 -0.021 0.000 1.297 185 Q CB -1.124 27.618 28.738 0.007 0.000 2.032 185 Q HN 1.033 nan 8.270 nan 0.000 0.582 186 W N -0.606 120.678 121.300 -0.026 0.000 3.904 186 W HA -0.324 4.336 4.660 0.000 0.000 0.312 186 W C 1.291 177.791 176.519 -0.031 0.000 1.159 186 W CA 1.339 58.662 57.345 -0.036 0.000 0.704 186 W CB -2.160 27.269 29.460 -0.052 0.000 2.209 186 W HN 0.448 nan 8.180 nan 0.000 1.468 187 K N -0.860 119.602 120.400 0.104 0.000 2.400 187 K HA 0.202 4.522 4.320 0.000 0.000 0.194 187 K C 0.838 177.454 176.600 0.026 0.000 1.033 187 K CA 1.108 57.433 56.287 0.064 0.000 1.021 187 K CB 0.662 33.184 32.500 0.036 0.000 0.808 187 K HN 0.049 nan 8.250 nan 0.000 0.505 188 T N -0.170 114.388 114.554 0.006 0.000 2.906 188 T HA 0.393 4.743 4.350 0.000 0.000 0.295 188 T C -2.038 172.660 174.700 -0.003 0.000 1.061 188 T CA -0.524 61.566 62.100 -0.016 0.000 1.000 188 T CB 1.894 70.736 68.868 -0.045 0.000 1.103 188 T HN 0.317 nan 8.240 nan 0.000 0.486 189 D N -0.002 120.394 120.400 -0.006 0.000 2.890 189 D HA 0.289 4.929 4.640 0.000 0.000 0.306 189 D C -0.943 175.361 176.300 0.006 0.000 1.280 189 D CA -0.178 53.835 54.000 0.021 0.000 0.742 189 D CB 0.717 41.549 40.800 0.054 0.000 1.266 189 D HN 0.619 nan 8.370 nan 0.000 0.433 190 S N -0.481 115.236 115.700 0.028 0.000 2.652 190 S HA 0.784 5.254 4.470 0.000 0.000 0.270 190 S C 0.067 174.645 174.600 -0.037 0.000 1.243 190 S CA -0.457 57.739 58.200 -0.007 0.000 0.999 190 S CB 1.489 64.694 63.200 0.007 0.000 0.973 190 S HN 0.764 nan 8.310 nan 0.000 0.544 191 c N -0.039 118.527 118.600 -0.057 0.000 3.292 191 c HA 0.485 5.055 4.570 0.000 0.000 0.369 191 c C -0.765 173.289 174.090 -0.060 0.000 1.664 191 c CA -0.548 55.750 56.329 -0.051 0.000 1.204 191 c CB 0.987 43.467 42.510 -0.050 0.000 1.978 191 c HN 1.071 nan 8.230 nan 0.000 0.435 192 Q N 0.320 120.096 119.800 -0.039 0.000 2.283 192 Q HA 0.358 4.698 4.340 0.000 0.000 0.301 192 Q C 1.116 177.053 176.000 -0.104 0.000 1.063 192 Q CA 1.905 57.706 55.803 -0.005 0.000 0.952 192 Q CB 0.193 28.971 28.738 0.066 0.000 1.166 192 Q HN 1.566 nan 8.270 nan 0.000 0.381 193 G N 3.856 112.669 108.800 0.021 0.000 2.317 193 G HA2 -0.241 3.719 3.960 0.000 0.000 0.227 193 G HA3 -0.241 3.719 3.960 0.000 0.000 0.227 193 G C 0.455 175.408 174.900 0.088 0.000 1.042 193 G CA 0.225 45.349 45.100 0.040 0.000 0.623 193 G HN 0.761 nan 8.290 nan 0.000 0.509 194 D N 1.587 121.992 120.400 0.008 0.000 2.363 194 D HA 0.159 4.799 4.640 0.000 0.000 0.220 194 D C 1.410 177.752 176.300 0.071 0.000 0.994 194 D CA 0.874 54.908 54.000 0.056 0.000 0.890 194 D CB 0.032 40.829 40.800 -0.006 0.000 0.906 194 D HN 0.423 nan 8.370 nan 0.000 0.530 195 S N -0.731 114.991 115.700 0.036 0.000 2.559 195 S HA 0.266 4.736 4.470 0.000 0.000 0.282 195 S C 1.654 176.208 174.600 -0.077 0.000 1.336 195 S CA 0.650 58.838 58.200 -0.019 0.000 1.037 195 S CB 1.061 64.254 63.200 -0.012 0.000 0.853 195 S HN 0.453 nan 8.310 nan 0.000 0.523 196 G N 1.313 110.048 108.800 -0.109 0.000 2.284 196 G HA2 -0.221 3.739 3.960 0.000 0.000 0.261 196 G HA3 -0.221 3.739 3.960 0.000 0.000 0.261 196 G C 0.471 175.394 174.900 0.038 0.000 0.997 196 G CA 0.127 45.175 45.100 -0.087 0.000 0.621 196 G HN 1.157 nan 8.290 nan 0.000 0.534 197 G N 1.004 109.878 108.800 0.124 0.000 2.636 197 G HA2 0.538 4.498 3.960 0.000 0.000 0.246 197 G HA3 0.538 4.498 3.960 0.000 0.000 0.246 197 G C -1.836 173.211 174.900 0.245 0.000 1.216 197 G CA -0.113 45.145 45.100 0.264 0.000 0.854 197 G HN 0.381 nan 8.290 nan 0.000 0.572 198 P HA 0.200 nan 4.420 nan 0.000 0.286 198 P C -0.861 176.546 177.300 0.179 0.000 1.269 198 P CA -0.487 62.765 63.100 0.252 0.000 0.787 198 P CB 1.781 33.711 31.700 0.383 0.000 0.920 199 L N 5.707 126.978 121.223 0.080 0.000 2.297 199 L HA 0.291 4.631 4.340 0.000 0.000 0.277 199 L C -0.875 175.962 176.870 -0.056 0.000 1.040 199 L CA -0.588 54.206 54.840 -0.077 0.000 0.867 199 L CB 0.698 42.564 42.059 -0.321 0.000 1.244 199 L HN 0.050 nan 8.230 nan 0.000 0.433 200 V N 4.016 123.927 119.914 -0.004 0.000 2.439 200 V HA 0.512 4.632 4.120 0.000 0.000 0.282 200 V C -0.042 176.032 176.094 -0.033 0.000 1.039 200 V CA -0.405 61.887 62.300 -0.012 0.000 0.913 200 V CB 1.133 33.013 31.823 0.094 0.000 0.983 200 V HN 0.856 nan 8.190 nan 0.000 0.460 201 c N 2.599 121.167 118.600 -0.054 0.000 2.712 201 c HA 0.588 5.158 4.570 0.000 0.000 0.308 201 c C 0.497 174.562 174.090 -0.040 0.000 1.201 201 c CA -0.722 55.581 56.329 -0.044 0.000 1.554 201 c CB 1.858 44.338 42.510 -0.049 0.000 2.117 201 c HN 0.817 nan 8.230 nan 0.000 0.480 202 S N 1.761 117.446 115.700 -0.025 0.000 2.439 202 S HA 0.631 5.101 4.470 0.000 0.000 0.282 202 S C -0.848 173.737 174.600 -0.024 0.000 1.170 202 S CA -0.252 57.935 58.200 -0.022 0.000 1.054 202 S CB -0.204 62.991 63.200 -0.008 0.000 0.956 202 S HN 0.578 nan 8.310 nan 0.000 0.490 203 L N 5.021 126.227 121.223 -0.028 0.000 2.349 203 L HA 0.415 4.755 4.340 0.000 0.000 0.278 203 L C 0.151 177.008 176.870 -0.022 0.000 0.996 203 L CA -0.415 54.410 54.840 -0.025 0.000 0.825 203 L CB 1.380 43.424 42.059 -0.025 0.000 1.243 203 L HN 0.842 nan 8.230 nan 0.000 0.412 204 Q N 2.328 122.117 119.800 -0.018 0.000 2.481 204 Q HA -0.220 4.120 4.340 0.000 0.000 0.272 204 Q C 0.823 176.815 176.000 -0.013 0.000 1.157 204 Q CA 0.733 56.526 55.803 -0.015 0.000 0.935 204 Q CB -1.631 27.098 28.738 -0.015 0.000 1.338 204 Q HN 1.131 nan 8.270 nan 0.000 0.494 205 G N 0.317 109.110 108.800 -0.012 0.000 2.272 205 G HA2 -0.346 3.615 3.960 0.000 0.000 0.280 205 G HA3 -0.346 3.615 3.960 0.000 0.000 0.280 205 G C -0.206 174.689 174.900 -0.008 0.000 1.067 205 G CA 0.573 45.669 45.100 -0.007 0.000 0.902 205 G HN 0.446 nan 8.290 nan 0.000 0.500 206 R N -0.405 120.085 120.500 -0.017 0.000 2.508 206 R HA 0.468 4.808 4.340 0.000 0.000 0.283 206 R C 0.429 176.698 176.300 -0.051 0.000 1.120 206 R CA -1.214 54.869 56.100 -0.028 0.000 0.958 206 R CB 0.396 30.677 30.300 -0.031 0.000 1.215 206 R HN 0.094 nan 8.270 nan 0.000 0.427 207 M N 3.223 122.786 119.600 -0.062 0.000 2.327 207 M HA 0.083 4.563 4.480 0.000 0.000 0.353 207 M C -0.471 175.709 176.300 -0.201 0.000 1.539 207 M CA 1.032 56.261 55.300 -0.119 0.000 1.039 207 M CB 0.174 32.693 32.600 -0.135 0.000 1.967 207 M HN 0.561 nan 8.290 nan 0.000 0.459 208 T N 4.110 118.560 114.554 -0.172 0.000 2.876 208 T HA 0.403 4.753 4.350 0.000 0.000 0.289 208 T C -0.129 174.469 174.700 -0.172 0.000 1.014 208 T CA -0.773 61.227 62.100 -0.166 0.000 0.986 208 T CB 2.161 70.975 68.868 -0.090 0.000 1.021 208 T HN 0.550 nan 8.240 nan 0.000 0.458 209 L N 3.863 124.981 121.223 -0.175 0.000 2.404 209 L HA 0.225 4.565 4.340 0.000 0.000 0.277 209 L C 0.892 177.729 176.870 -0.055 0.000 1.184 209 L CA 0.475 55.239 54.840 -0.126 0.000 1.013 209 L CB -0.437 41.548 42.059 -0.124 0.000 1.318 209 L HN 0.783 nan 8.230 nan 0.000 0.435 210 T N 2.435 116.958 114.554 -0.052 0.000 2.937 210 T HA 0.134 4.484 4.350 0.000 0.000 0.260 210 T C 0.786 175.477 174.700 -0.015 0.000 1.051 210 T CA 0.874 62.956 62.100 -0.030 0.000 1.141 210 T CB 0.293 69.131 68.868 -0.051 0.000 0.879 210 T HN 0.715 nan 8.240 nan 0.000 0.459 211 G N -0.169 108.616 108.800 -0.025 0.000 2.695 211 G HA2 0.674 4.634 3.960 0.000 0.000 0.290 211 G HA3 0.674 4.634 3.960 0.000 0.000 0.290 211 G C -1.827 173.133 174.900 0.100 0.000 1.410 211 G CA -0.780 44.338 45.100 0.030 0.000 0.844 211 G HN 0.252 nan 8.290 nan 0.000 0.478 212 I N 0.938 121.596 120.570 0.146 0.000 2.447 212 I HA 0.237 4.407 4.170 0.000 0.000 0.287 212 I C 0.106 176.314 176.117 0.151 0.000 1.023 212 I CA -1.014 60.364 61.300 0.130 0.000 1.083 212 I CB 2.233 40.243 38.000 0.016 0.000 1.245 212 I HN 0.176 nan 8.210 nan 0.000 0.434 213 V N 5.116 125.124 119.914 0.158 0.000 2.583 213 V HA -0.090 4.030 4.120 0.000 0.000 0.302 213 V C 0.934 176.948 176.094 -0.133 0.000 1.033 213 V CA 0.856 63.087 62.300 -0.115 0.000 1.194 213 V CB 0.611 32.411 31.823 -0.038 0.000 0.879 213 V HN 0.985 nan 8.190 nan 0.000 0.482 214 S N 4.749 120.299 115.700 -0.249 0.000 3.148 214 S HA 0.325 4.796 4.470 0.000 0.000 0.246 214 S C 0.039 174.632 174.600 -0.011 0.000 1.041 214 S CA 0.185 58.372 58.200 -0.021 0.000 0.813 214 S CB 0.534 63.786 63.200 0.088 0.000 0.813 214 S HN 0.923 nan 8.310 nan 0.000 0.546 215 W N -0.221 120.897 121.300 -0.304 0.000 2.803 215 W HA 0.603 5.263 4.660 0.001 0.000 0.424 215 W C -0.580 175.792 176.519 -0.245 0.000 1.092 215 W CA -0.413 56.766 57.345 -0.277 0.000 1.184 215 W CB 0.267 29.609 29.460 -0.197 0.000 1.470 215 W HN 0.611 nan 8.180 nan 0.000 0.598 216 G N 0.991 109.826 108.800 0.059 0.000 2.340 216 G HA2 0.406 4.366 3.960 0.000 0.000 0.298 216 G HA3 0.406 4.366 3.960 0.000 0.000 0.298 216 G C -2.083 172.940 174.900 0.205 0.000 1.498 216 G CA -0.976 44.063 45.100 -0.100 0.000 0.847 216 G HN 0.682 nan 8.290 nan 0.000 0.594 220 c N -0.212 118.414 118.600 0.045 0.000 2.716 220 c HA 0.709 5.279 4.570 0.000 0.000 0.366 220 c C 0.886 175.008 174.090 0.052 0.000 1.073 220 c CA 0.485 56.839 56.329 0.042 0.000 1.260 220 c CB 0.346 42.870 42.510 0.024 0.000 1.755 220 c HN 2.531 nan 8.230 nan 0.000 0.475 221 A N 2.941 125.813 122.820 0.087 0.000 2.822 221 A HA -0.190 4.130 4.320 0.000 0.000 0.287 221 A C 0.376 178.029 177.584 0.116 0.000 1.479 221 A CA 1.580 53.697 52.037 0.133 0.000 0.779 221 A CB -1.928 17.126 19.000 0.089 0.000 1.022 221 A HN 0.838 nan 8.150 nan 0.000 0.532 222 L N -1.414 119.835 121.223 0.042 0.000 2.583 222 L HA 0.238 4.579 4.340 0.000 0.000 0.165 222 L C 1.490 178.126 176.870 -0.391 0.000 1.560 222 L CA -0.052 54.719 54.840 -0.114 0.000 3.120 222 L CB -0.430 41.557 42.059 -0.120 0.000 2.974 222 L HN 0.376 nan 8.230 nan 0.000 0.955 223 D N 0.772 119.668 120.400 -2.506 0.000 3.044 223 D HA -0.194 4.447 4.640 0.000 0.000 0.205 223 D C -0.115 175.392 176.300 -1.323 0.000 1.166 223 D CA 1.174 54.132 54.000 -1.738 0.000 0.701 223 D CB -0.765 39.450 40.800 -0.975 0.000 1.028 223 D HN 0.189 nan 8.370 nan 0.000 0.396 224 K N -0.185 119.630 120.400 -0.975 0.000 2.877 224 K HA 0.287 4.608 4.320 0.000 0.000 0.176 224 K C -2.559 174.035 176.600 -0.010 0.000 1.075 224 K CA -1.697 54.285 56.287 -0.508 0.000 0.939 224 K CB 1.305 33.667 32.500 -0.231 0.000 1.237 224 K HN 0.052 nan 8.250 nan 0.000 0.607 225 P HA -0.058 nan 4.420 nan 0.000 0.269 225 P C 0.475 177.920 177.300 0.241 0.000 1.211 225 P CA 0.094 63.365 63.100 0.285 0.000 0.781 225 P CB 0.625 32.477 31.700 0.252 0.000 0.877 226 G N 0.941 109.819 108.800 0.131 0.000 2.353 226 G HA2 0.438 4.399 3.960 0.000 0.000 0.284 226 G HA3 0.438 4.399 3.960 0.000 0.000 0.284 226 G C -0.688 174.079 174.900 -0.223 0.000 1.172 226 G CA -0.310 44.737 45.100 -0.087 0.000 0.854 226 G HN 0.329 nan 8.290 nan 0.000 0.485 227 V N 2.598 122.078 119.914 -0.723 0.000 2.472 227 V HA 0.477 4.597 4.120 0.000 0.000 0.290 227 V C -0.716 174.903 176.094 -0.792 0.000 1.037 227 V CA -0.557 61.262 62.300 -0.802 0.000 0.908 227 V CB 0.762 31.518 31.823 -1.779 0.000 0.985 227 V HN 0.627 nan 8.190 nan 0.000 0.454 228 Y N 0.530 120.658 120.300 -0.287 0.000 2.570 228 Y HA 0.494 5.044 4.550 0.000 0.000 0.345 228 Y C 0.654 176.488 175.900 -0.110 0.000 1.014 228 Y CA -1.145 56.859 58.100 -0.160 0.000 1.063 228 Y CB 1.594 39.986 38.460 -0.112 0.000 1.272 228 Y HN 0.483 nan 8.280 nan 0.000 0.477 229 T N 2.344 116.934 114.554 0.061 0.000 2.727 229 T HA 0.173 4.523 4.350 0.000 0.000 0.295 229 T C 0.254 174.962 174.700 0.013 0.000 0.915 229 T CA -0.572 61.516 62.100 -0.020 0.000 1.066 229 T CB -0.144 68.615 68.868 -0.182 0.000 0.891 229 T HN 0.395 nan 8.240 nan 0.000 0.516 230 R N 3.975 124.503 120.500 0.047 0.000 2.488 230 R HA 0.100 4.440 4.340 0.000 0.000 0.306 230 R C 1.083 177.504 176.300 0.201 0.000 1.271 230 R CA -0.200 55.930 56.100 0.050 0.000 1.022 230 R CB -0.418 29.804 30.300 -0.130 0.000 1.054 230 R HN 0.524 nan 8.270 nan 0.000 0.500 231 V N 2.446 122.445 119.914 0.141 0.000 2.392 231 V HA -0.279 3.841 4.120 0.000 0.000 0.249 231 V C 2.051 178.291 176.094 0.243 0.000 1.059 231 V CA 2.235 64.646 62.300 0.185 0.000 1.051 231 V CB -0.422 31.455 31.823 0.090 0.000 0.658 231 V HN 0.872 nan 8.190 nan 0.000 0.455 232 S N -0.915 114.899 115.700 0.189 0.000 2.595 232 S HA -0.129 4.341 4.470 0.000 0.000 0.235 232 S C 1.220 175.823 174.600 0.004 0.000 0.974 232 S CA 0.904 59.180 58.200 0.126 0.000 0.942 232 S CB -0.560 62.696 63.200 0.095 0.000 0.766 232 S HN 0.754 nan 8.310 nan 0.000 0.536 233 H N -0.929 118.093 119.070 -0.079 0.000 2.592 233 H HA 0.442 4.998 4.556 0.000 0.000 0.279 233 H C -0.374 174.774 175.328 -0.299 0.000 1.089 233 H CA -0.473 55.367 56.048 -0.347 0.000 1.150 233 H CB 0.164 29.649 29.762 -0.462 0.000 1.575 233 H HN 0.497 nan 8.280 nan 0.000 0.547 234 F N -0.799 119.223 119.950 0.121 0.000 2.825 234 F HA 0.195 4.722 4.527 0.000 0.000 0.322 234 F C 1.185 177.146 175.800 0.269 0.000 1.127 234 F CA -0.018 58.102 58.000 0.200 0.000 1.164 234 F CB 0.366 39.455 39.000 0.148 0.000 1.101 234 F HN 0.014 nan 8.300 nan 0.000 0.529 235 L N 0.722 122.130 121.223 0.308 0.000 2.042 235 L HA -0.147 4.193 4.340 0.000 0.000 0.210 235 L C -0.529 176.455 176.870 0.189 0.000 1.076 235 L CA 1.603 56.575 54.840 0.219 0.000 0.749 235 L CB -1.720 40.420 42.059 0.135 0.000 0.893 235 L HN 0.058 nan 8.230 nan 0.000 0.432 236 P HA -0.205 nan 4.420 nan 0.000 0.216 236 P C 1.248 178.647 177.300 0.165 0.000 1.153 236 P CA 1.213 64.389 63.100 0.127 0.000 0.848 236 P CB -0.086 31.688 31.700 0.123 0.000 0.787 237 W N 0.516 121.914 121.300 0.163 0.000 2.354 237 W HA -0.166 4.494 4.660 0.000 0.000 0.315 237 W C 1.992 178.658 176.519 0.245 0.000 1.206 237 W CA 1.484 58.995 57.345 0.277 0.000 1.290 237 W CB -0.905 28.826 29.460 0.450 0.000 1.152 237 W HN -0.221 nan 8.180 nan 0.000 0.489 238 I N 0.458 121.249 120.570 0.368 0.000 2.163 238 I HA -0.350 3.820 4.170 0.000 0.000 0.243 238 I C 2.706 178.706 176.117 -0.196 0.000 1.085 238 I CA 1.712 63.039 61.300 0.045 0.000 1.347 238 I CB -0.726 37.391 38.000 0.195 0.000 1.044 238 I HN -0.003 nan 8.210 nan 0.000 0.408 239 R N 0.717 121.152 120.500 -0.108 0.000 2.070 239 R HA -0.164 4.176 4.340 0.000 0.000 0.233 239 R C 2.645 178.789 176.300 -0.260 0.000 1.137 239 R CA 2.090 58.089 56.100 -0.169 0.000 0.945 239 R CB -0.527 29.719 30.300 -0.090 0.000 0.845 239 R HN 0.477 nan 8.270 nan 0.000 0.430 240 S N 0.308 115.843 115.700 -0.276 0.000 2.383 240 S HA -0.171 4.299 4.470 0.000 0.000 0.229 240 S C 1.606 175.883 174.600 -0.538 0.000 1.030 240 S CA 1.099 59.072 58.200 -0.379 0.000 1.002 240 S CB -0.480 62.474 63.200 -0.411 0.000 0.829 240 S HN 0.395 nan 8.310 nan 0.000 0.467 241 H N 1.763 120.507 119.070 -0.545 0.000 2.556 241 H HA 0.164 4.720 4.556 0.000 0.000 0.268 241 H C 1.254 176.123 175.328 -0.763 0.000 0.996 241 H CA 1.405 57.055 56.048 -0.662 0.000 1.157 241 H CB -0.072 29.062 29.762 -1.046 0.000 1.355 241 H HN 0.785 nan 8.280 nan 0.000 0.597 242 T N -2.846 111.302 114.554 -0.677 0.000 3.170 242 T HA 0.197 4.547 4.350 0.000 0.000 0.288 242 T C 0.707 175.151 174.700 -0.426 0.000 0.992 242 T CA -0.560 60.941 62.100 -0.998 0.000 0.909 242 T CB 1.031 69.168 68.868 -1.218 0.000 1.133 242 T HN -0.009 nan 8.240 nan 0.000 0.530 243 K N 0.000 120.234 120.400 -0.276 0.000 2.780 243 K HA 0.000 4.320 4.320 0.000 0.000 0.191 243 K CA 0.000 56.201 56.287 -0.143 0.000 0.838 243 K CB 0.000 32.413 32.500 -0.144 0.000 1.064 243 K HN 0.000 nan 8.250 nan 0.000 0.543