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 3gp3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYKLVLIRHG ESTWNKENRF TGWVDVDLTE QGNREARQAG QLLKEAGYTF DATA SEQUENCE DIAYTSVLKR AIRTLWHVQD QMDLMYVPVV HSWRLNERHY GALSGLNKAE DATA SEQUENCE TAAKYGDEQV LVWRRSYDTP PPALEPGDER APYADPRYAK VPREQLPLTE DATA SEQUENCE CLKDTVARVL PLWNESIAPA VKAGKQVLIA AHGNSLRALI KYLDGISDAD DATA SEQUENCE IVGLNIPNGV PLVYELDESL TPIRHYYLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.075 176.300 -0.375 0.000 1.140 1 M CA 0.000 55.099 55.300 -0.336 0.000 0.988 1 M CB 0.000 32.535 32.600 -0.108 0.000 1.302 2 Y N 1.964 122.314 120.300 0.084 0.000 2.562 2 Y HA 0.654 5.331 4.550 0.212 0.000 0.343 2 Y C -0.326 175.650 175.900 0.127 0.000 1.025 2 Y CA -0.753 57.406 58.100 0.098 0.000 1.082 2 Y CB 1.732 40.255 38.460 0.105 0.000 1.264 2 Y HN 0.402 nan 8.280 nan 0.000 0.478 3 K N 1.871 122.458 120.400 0.312 0.000 2.316 3 K HA 0.643 5.089 4.320 0.210 0.000 0.251 3 K C -1.844 174.935 176.600 0.298 0.000 0.934 3 K CA -1.011 55.444 56.287 0.280 0.000 0.802 3 K CB 2.615 35.277 32.500 0.269 0.000 1.171 3 K HN 0.488 nan 8.250 nan 0.000 0.426 4 L N 2.483 123.880 121.223 0.288 0.000 2.385 4 L HA 0.457 4.923 4.340 0.210 0.000 0.273 4 L C -1.515 175.502 176.870 0.245 0.000 0.990 4 L CA -0.668 54.331 54.840 0.266 0.000 0.821 4 L CB 2.032 44.234 42.059 0.240 0.000 1.279 4 L HN 0.329 nan 8.230 nan 0.000 0.412 5 V N 5.955 126.006 119.914 0.229 0.000 2.459 5 V HA 0.545 4.791 4.120 0.210 0.000 0.295 5 V C -0.109 176.008 176.094 0.038 0.000 1.029 5 V CA -0.536 61.853 62.300 0.148 0.000 0.874 5 V CB 1.547 33.508 31.823 0.230 0.000 0.985 5 V HN 0.654 nan 8.190 nan 0.000 0.438 6 L N 5.446 126.690 121.223 0.036 0.000 2.342 6 L HA 0.730 5.197 4.340 0.210 0.000 0.271 6 L C -0.676 176.199 176.870 0.008 0.000 1.008 6 L CA -0.619 54.224 54.840 0.005 0.000 0.818 6 L CB 2.228 44.293 42.059 0.010 0.000 1.296 6 L HN 0.551 nan 8.230 nan 0.000 0.427 7 I N 1.900 122.459 120.570 -0.018 0.000 2.649 7 I HA 0.332 4.628 4.170 0.210 0.000 0.289 7 I C -0.676 175.411 176.117 -0.051 0.000 1.222 7 I CA -0.454 60.837 61.300 -0.015 0.000 1.046 7 I CB 2.132 40.117 38.000 -0.026 0.000 1.272 7 I HN 0.662 nan 8.210 nan 0.000 0.425 8 R N 5.218 125.678 120.500 -0.065 0.000 2.490 8 R HA 0.282 4.748 4.340 0.210 0.000 0.280 8 R C -0.503 175.671 176.300 -0.210 0.000 1.077 8 R CA -0.359 55.642 56.100 -0.166 0.000 1.065 8 R CB 0.554 30.740 30.300 -0.191 0.000 1.003 8 R HN 0.746 nan 8.270 nan 0.000 0.470 9 H N 1.161 120.152 119.070 -0.132 0.000 3.016 9 H HA 0.121 4.776 4.556 0.164 0.000 0.345 9 H C 0.485 175.785 175.328 -0.046 0.000 1.066 9 H CA 0.154 56.134 56.048 -0.114 0.000 1.390 9 H CB 0.228 29.886 29.762 -0.172 0.000 1.344 9 H HN 0.743 nan 8.280 nan 0.000 0.605 10 G N 1.242 110.115 108.800 0.122 0.000 2.699 10 G HA2 -0.002 4.085 3.960 0.210 0.000 0.246 10 G HA3 -0.002 4.085 3.960 0.210 0.000 0.246 10 G C -0.436 174.592 174.900 0.214 0.000 1.219 10 G CA -0.446 44.712 45.100 0.098 0.000 0.866 10 G HN 0.967 nan 8.290 nan 0.000 0.572 11 E N -0.341 119.927 120.200 0.114 0.000 2.694 11 E HA 0.061 4.537 4.350 0.210 0.000 0.250 11 E C 0.847 177.534 176.600 0.144 0.000 0.963 11 E CA 0.190 56.667 56.400 0.130 0.000 0.949 11 E CB 0.171 29.913 29.700 0.069 0.000 0.911 11 E HN 0.480 nan 8.360 nan 0.000 0.500 12 S N 2.431 118.234 115.700 0.172 0.000 2.693 12 S HA 0.141 4.738 4.470 0.210 0.000 0.276 12 S C 1.402 176.060 174.600 0.096 0.000 1.192 12 S CA -0.088 58.158 58.200 0.076 0.000 0.994 12 S CB 1.507 64.704 63.200 -0.005 0.000 1.012 12 S HN 0.671 nan 8.310 nan 0.000 0.550 13 T N -1.717 112.873 114.554 0.061 0.000 2.720 13 T HA -0.145 4.332 4.350 0.210 0.000 0.268 13 T C 1.154 176.037 174.700 0.305 0.000 1.037 13 T CA 1.149 63.329 62.100 0.134 0.000 1.144 13 T CB -0.688 68.232 68.868 0.086 0.000 0.864 13 T HN 0.697 nan 8.240 nan 0.000 0.444 14 W N 2.501 123.807 121.300 0.011 0.000 2.584 14 W HA 0.308 5.092 4.660 0.207 0.000 0.264 14 W C 2.090 178.614 176.519 0.008 0.000 1.264 14 W CA -0.727 56.622 57.345 0.007 0.000 1.306 14 W CB -1.228 28.239 29.460 0.012 0.000 1.110 14 W HN 0.466 nan 8.180 nan 0.000 0.606 15 N N 0.422 119.269 118.700 0.244 0.000 2.084 15 N HA -0.205 4.661 4.740 0.210 0.000 0.190 15 N C 1.813 177.379 175.510 0.094 0.000 1.030 15 N CA 1.549 54.693 53.050 0.157 0.000 0.849 15 N CB -0.315 38.273 38.487 0.168 0.000 1.012 15 N HN 0.063 nan 8.380 nan 0.000 0.423 16 K N 1.492 121.953 120.400 0.102 0.000 2.032 16 K HA -0.150 4.296 4.320 0.210 0.000 0.209 16 K C 1.151 177.774 176.600 0.039 0.000 1.048 16 K CA 1.356 57.682 56.287 0.064 0.000 0.927 16 K CB 0.102 32.644 32.500 0.071 0.000 0.712 16 K HN 0.227 nan 8.250 nan 0.000 0.441 17 E N 0.328 120.559 120.200 0.052 0.000 2.511 17 E HA -0.080 4.397 4.350 0.210 0.000 0.196 17 E C -0.163 176.380 176.600 -0.095 0.000 1.066 17 E CA -0.029 56.359 56.400 -0.019 0.000 0.871 17 E CB -0.074 29.608 29.700 -0.029 0.000 0.863 17 E HN 0.332 nan 8.360 nan 0.000 0.520 18 N N 1.570 120.223 118.700 -0.079 0.000 2.738 18 N HA -0.202 4.665 4.740 0.210 0.000 0.249 18 N C -1.330 174.009 175.510 -0.285 0.000 1.047 18 N CA 0.621 53.582 53.050 -0.149 0.000 0.707 18 N CB -0.797 37.609 38.487 -0.135 0.000 0.937 18 N HN 0.144 nan 8.380 nan 0.000 0.545 19 R N -0.008 120.324 120.500 -0.280 0.000 2.589 19 R HA 0.411 4.877 4.340 0.210 0.000 0.293 19 R C -0.164 175.974 176.300 -0.269 0.000 0.963 19 R CA -0.803 55.042 56.100 -0.424 0.000 0.905 19 R CB 0.683 30.551 30.300 -0.721 0.000 1.144 19 R HN 0.044 nan 8.270 nan 0.000 0.459 20 F N 0.774 120.591 119.950 -0.222 0.000 2.578 20 F HA 0.028 4.676 4.527 0.202 0.000 0.376 20 F C 1.519 177.368 175.800 0.082 0.000 1.085 20 F CA 0.395 58.247 58.000 -0.247 0.000 1.260 20 F CB 0.594 39.176 39.000 -0.695 0.000 1.095 20 F HN 0.546 nan 8.300 nan 0.000 0.573 21 T N 0.884 115.725 114.554 0.479 0.000 3.111 21 T HA 0.373 4.849 4.350 0.210 0.000 0.236 21 T C 1.506 176.440 174.700 0.391 0.000 0.984 21 T CA 0.476 62.902 62.100 0.543 0.000 1.195 21 T CB -0.558 68.564 68.868 0.423 0.000 0.929 21 T HN 0.970 nan 8.240 nan 0.000 0.431 22 G N 1.104 110.140 108.800 0.393 0.000 2.583 22 G HA2 -0.270 3.816 3.960 0.210 0.000 0.292 22 G HA3 -0.270 3.816 3.960 0.210 0.000 0.292 22 G C 0.292 175.323 174.900 0.219 0.000 1.203 22 G CA 0.505 45.751 45.100 0.243 0.000 0.987 22 G HN 0.448 nan 8.290 nan 0.000 0.554 23 W N 1.019 122.178 121.300 -0.235 0.000 3.180 23 W HA 0.462 5.256 4.660 0.222 0.000 0.254 23 W C 1.278 177.730 176.519 -0.111 0.000 1.318 23 W CA -0.038 57.205 57.345 -0.169 0.000 1.608 23 W CB -0.838 28.520 29.460 -0.170 0.000 1.124 23 W HN 0.355 nan 8.180 nan 0.000 0.694 24 V N 1.888 121.852 119.914 0.083 0.000 2.529 24 V HA -0.129 4.117 4.120 0.210 0.000 0.292 24 V C 0.528 176.521 176.094 -0.168 0.000 1.028 24 V CA 0.111 62.382 62.300 -0.048 0.000 1.074 24 V CB 0.581 32.334 31.823 -0.116 0.000 0.958 24 V HN -0.157 nan 8.190 nan 0.000 0.481 25 D N 4.160 124.459 120.400 -0.169 0.000 2.845 25 D HA 0.210 4.976 4.640 0.210 0.000 0.235 25 D C 0.184 176.323 176.300 -0.269 0.000 1.158 25 D CA -0.174 53.717 54.000 -0.181 0.000 0.990 25 D CB 0.022 40.747 40.800 -0.126 0.000 1.094 25 D HN 0.482 nan 8.370 nan 0.000 0.486 26 V N -0.930 118.757 119.914 -0.379 0.000 3.003 26 V HA 0.452 4.698 4.120 0.210 0.000 0.305 26 V C 0.563 176.489 176.094 -0.280 0.000 1.078 26 V CA -0.715 61.322 62.300 -0.439 0.000 1.083 26 V CB 1.617 33.018 31.823 -0.703 0.000 1.039 26 V HN 0.041 nan 8.190 nan 0.000 0.481 27 D N 0.531 120.800 120.400 -0.219 0.000 2.494 27 D HA 0.499 5.265 4.640 0.210 0.000 0.259 27 D C -0.251 175.990 176.300 -0.100 0.000 1.109 27 D CA -0.664 53.245 54.000 -0.151 0.000 1.040 27 D CB 1.643 42.378 40.800 -0.108 0.000 1.175 27 D HN 0.672 nan 8.370 nan 0.000 0.584 28 L N 0.811 122.001 121.223 -0.056 0.000 2.439 28 L HA 0.189 4.655 4.340 0.210 0.000 0.269 28 L C 1.201 178.082 176.870 0.018 0.000 1.179 28 L CA -0.332 54.510 54.840 0.002 0.000 0.828 28 L CB 0.777 42.861 42.059 0.042 0.000 1.106 28 L HN 0.483 nan 8.230 nan 0.000 0.467 29 T N -2.120 112.454 114.554 0.034 0.000 2.754 29 T HA 0.043 4.519 4.350 0.210 0.000 0.286 29 T C 0.922 175.642 174.700 0.032 0.000 0.997 29 T CA -0.594 61.527 62.100 0.035 0.000 0.982 29 T CB 1.209 70.102 68.868 0.041 0.000 1.027 29 T HN 0.605 nan 8.240 nan 0.000 0.529 30 E N 0.272 120.489 120.200 0.027 0.000 2.070 30 E HA -0.229 4.247 4.350 0.210 0.000 0.197 30 E C 2.199 178.801 176.600 0.003 0.000 1.004 30 E CA 1.894 58.304 56.400 0.017 0.000 0.805 30 E CB -0.577 29.132 29.700 0.016 0.000 0.744 30 E HN 0.810 nan 8.360 nan 0.000 0.451 31 Q N -0.492 119.313 119.800 0.007 0.000 2.124 31 Q HA -0.038 4.428 4.340 0.210 0.000 0.202 31 Q C 2.061 178.059 176.000 -0.003 0.000 0.977 31 Q CA 2.100 57.903 55.803 -0.000 0.000 0.850 31 Q CB -0.892 27.850 28.738 0.007 0.000 0.901 31 Q HN 0.322 nan 8.270 nan 0.000 0.429 32 G N 0.406 109.215 108.800 0.016 0.000 2.408 32 G HA2 -0.259 3.827 3.960 0.210 0.000 0.217 32 G HA3 -0.259 3.827 3.960 0.210 0.000 0.217 32 G C 1.392 176.290 174.900 -0.004 0.000 1.150 32 G CA 0.716 45.833 45.100 0.027 0.000 0.776 32 G HN 0.355 nan 8.290 nan 0.000 0.542 33 N N 0.525 119.209 118.700 -0.026 0.000 2.084 33 N HA -0.108 4.759 4.740 0.210 0.000 0.190 33 N C 2.232 177.561 175.510 -0.300 0.000 1.030 33 N CA 1.066 54.016 53.050 -0.166 0.000 0.849 33 N CB -0.333 38.114 38.487 -0.067 0.000 1.012 33 N HN 0.373 nan 8.380 nan 0.000 0.423 34 R N 1.604 122.014 120.500 -0.150 0.000 2.083 34 R HA -0.136 4.331 4.340 0.210 0.000 0.237 34 R C 1.718 177.962 176.300 -0.094 0.000 1.137 34 R CA 1.553 57.584 56.100 -0.116 0.000 0.951 34 R CB -0.061 30.205 30.300 -0.057 0.000 0.851 34 R HN 0.299 nan 8.270 nan 0.000 0.434 35 E N 0.028 120.190 120.200 -0.064 0.000 2.058 35 E HA -0.206 4.271 4.350 0.210 0.000 0.194 35 E C 2.031 178.608 176.600 -0.039 0.000 0.997 35 E CA 1.413 57.789 56.400 -0.041 0.000 0.801 35 E CB -0.189 29.497 29.700 -0.024 0.000 0.746 35 E HN 0.520 nan 8.360 nan 0.000 0.450 36 A N 1.438 124.229 122.820 -0.049 0.000 1.902 36 A HA -0.215 4.231 4.320 0.210 0.000 0.217 36 A C 2.069 179.650 177.584 -0.004 0.000 1.181 36 A CA 1.445 53.482 52.037 -0.001 0.000 0.623 36 A CB -0.431 18.623 19.000 0.090 0.000 0.818 36 A HN 0.084 nan 8.150 nan 0.000 0.443 37 R N -0.611 119.817 120.500 -0.121 0.000 2.081 37 R HA -0.154 4.313 4.340 0.210 0.000 0.235 37 R C 2.465 178.763 176.300 -0.003 0.000 1.131 37 R CA 1.648 57.717 56.100 -0.051 0.000 0.960 37 R CB -0.362 29.869 30.300 -0.116 0.000 0.856 37 R HN 0.696 nan 8.270 nan 0.000 0.436 38 Q N -0.031 119.758 119.800 -0.019 0.000 2.124 38 Q HA -0.102 4.364 4.340 0.210 0.000 0.202 38 Q C 2.200 178.212 176.000 0.019 0.000 0.977 38 Q CA 1.432 57.236 55.803 0.001 0.000 0.850 38 Q CB -0.109 28.624 28.738 -0.009 0.000 0.901 38 Q HN 0.352 nan 8.270 nan 0.000 0.429 39 A N 1.103 123.935 122.820 0.020 0.000 1.877 39 A HA -0.102 4.344 4.320 0.210 0.000 0.216 39 A C 2.328 179.948 177.584 0.058 0.000 1.186 39 A CA 1.617 53.675 52.037 0.033 0.000 0.620 39 A CB -1.214 17.804 19.000 0.029 0.000 0.822 39 A HN 0.470 nan 8.150 nan 0.000 0.443 40 G N -1.270 107.575 108.800 0.074 0.000 2.440 40 G HA2 -0.240 3.846 3.960 0.210 0.000 0.218 40 G HA3 -0.240 3.846 3.960 0.210 0.000 0.218 40 G C 1.601 176.557 174.900 0.092 0.000 1.154 40 G CA 1.038 46.200 45.100 0.103 0.000 0.767 40 G HN 0.433 nan 8.290 nan 0.000 0.552 41 Q N -0.349 119.493 119.800 0.070 0.000 2.079 41 Q HA -0.014 4.452 4.340 0.210 0.000 0.200 41 Q C 2.781 178.820 176.000 0.065 0.000 0.974 41 Q CA 0.686 56.526 55.803 0.062 0.000 0.840 41 Q CB -0.422 28.343 28.738 0.046 0.000 0.898 41 Q HN 0.372 nan 8.270 nan 0.000 0.430 42 L N 0.308 121.567 121.223 0.059 0.000 1.989 42 L HA -0.202 4.265 4.340 0.210 0.000 0.211 42 L C 2.429 179.348 176.870 0.082 0.000 1.071 42 L CA 1.542 56.419 54.840 0.062 0.000 0.749 42 L CB -1.385 40.703 42.059 0.048 0.000 0.890 42 L HN 0.172 nan 8.230 nan 0.000 0.431 43 L N -0.861 120.409 121.223 0.078 0.000 2.046 43 L HA -0.233 4.234 4.340 0.210 0.000 0.208 43 L C 2.663 179.633 176.870 0.165 0.000 1.077 43 L CA 1.318 56.216 54.840 0.096 0.000 0.747 43 L CB -0.527 41.609 42.059 0.127 0.000 0.896 43 L HN 0.308 nan 8.230 nan 0.000 0.432 44 K N 0.495 120.970 120.400 0.125 0.000 2.009 44 K HA -0.233 4.213 4.320 0.210 0.000 0.210 44 K C 1.896 178.553 176.600 0.097 0.000 1.049 44 K CA 1.880 58.228 56.287 0.103 0.000 0.929 44 K CB -0.041 32.510 32.500 0.085 0.000 0.714 44 K HN 0.373 nan 8.250 nan 0.000 0.440 45 E N -0.443 119.813 120.200 0.093 0.000 2.204 45 E HA -0.121 4.355 4.350 0.210 0.000 0.194 45 E C 1.602 178.261 176.600 0.098 0.000 0.989 45 E CA 0.777 57.225 56.400 0.079 0.000 0.824 45 E CB 0.032 29.772 29.700 0.066 0.000 0.756 45 E HN 0.397 nan 8.360 nan 0.000 0.477 46 A N 0.308 123.222 122.820 0.158 0.000 2.238 46 A HA 0.245 4.691 4.320 0.210 0.000 0.208 46 A C 1.728 179.408 177.584 0.161 0.000 1.177 46 A CA 0.763 52.928 52.037 0.213 0.000 0.804 46 A CB -0.231 18.989 19.000 0.367 0.000 0.823 46 A HN 0.315 nan 8.150 nan 0.000 0.482 47 G N -2.122 106.751 108.800 0.121 0.000 2.143 47 G HA2 -0.299 3.788 3.960 0.210 0.000 0.249 47 G HA3 -0.299 3.788 3.960 0.210 0.000 0.249 47 G C 0.000 174.854 174.900 -0.076 0.000 0.981 47 G CA 0.249 45.354 45.100 0.007 0.000 0.665 47 G HN 0.474 nan 8.290 nan 0.000 0.528 48 Y N 0.270 120.516 120.300 -0.089 0.000 2.397 48 Y HA 0.528 5.208 4.550 0.216 0.000 0.335 48 Y C 1.185 176.873 175.900 -0.354 0.000 1.213 48 Y CA 1.051 59.014 58.100 -0.227 0.000 1.391 48 Y CB 1.304 39.618 38.460 -0.244 0.000 1.293 48 Y HN 0.146 nan 8.280 nan 0.000 0.557 49 T N 2.657 116.980 114.554 -0.385 0.000 2.887 49 T HA 0.717 5.193 4.350 0.210 0.000 0.292 49 T C -1.656 172.586 174.700 -0.763 0.000 1.087 49 T CA -0.649 61.198 62.100 -0.422 0.000 1.009 49 T CB 0.607 69.389 68.868 -0.144 0.000 1.203 49 T HN 0.318 nan 8.240 nan 0.000 0.518 50 F N 0.584 120.576 119.950 0.070 0.000 2.599 50 F HA 0.486 5.150 4.527 0.228 0.000 0.311 50 F C 0.945 176.750 175.800 0.009 0.000 1.076 50 F CA -0.966 57.063 58.000 0.048 0.000 0.937 50 F CB 1.917 40.933 39.000 0.028 0.000 1.282 50 F HN 0.528 nan 8.300 nan 0.000 0.460 51 D N 0.782 121.311 120.400 0.216 0.000 2.423 51 D HA 0.245 5.011 4.640 0.210 0.000 0.212 51 D C -0.060 176.275 176.300 0.058 0.000 1.060 51 D CA 0.964 55.034 54.000 0.117 0.000 0.872 51 D CB 1.830 42.693 40.800 0.104 0.000 1.012 51 D HN 0.339 nan 8.370 nan 0.000 0.503 52 I N -0.184 120.420 120.570 0.056 0.000 2.984 52 I HA 0.490 4.786 4.170 0.210 0.000 0.303 52 I C -2.094 173.953 176.117 -0.117 0.000 1.381 52 I CA -0.711 60.547 61.300 -0.070 0.000 0.988 52 I CB 2.215 40.155 38.000 -0.100 0.000 1.307 52 I HN -0.156 nan 8.210 nan 0.000 0.460 53 A N 4.401 127.057 122.820 -0.274 0.000 2.498 53 A HA 0.811 5.257 4.320 0.210 0.000 0.298 53 A C -2.214 175.078 177.584 -0.486 0.000 1.075 53 A CA -0.321 51.547 52.037 -0.282 0.000 0.714 53 A CB 1.334 20.184 19.000 -0.251 0.000 1.299 53 A HN 0.601 nan 8.150 nan 0.000 0.407 54 Y N -0.008 120.195 120.300 -0.162 0.000 2.377 54 Y HA 0.730 5.399 4.550 0.198 0.000 0.339 54 Y C 0.848 176.657 175.900 -0.151 0.000 1.011 54 Y CA 0.026 58.037 58.100 -0.148 0.000 1.093 54 Y CB 2.608 41.011 38.460 -0.094 0.000 1.201 54 Y HN 0.809 nan 8.280 nan 0.000 0.455 55 T N 0.345 114.874 114.554 -0.043 0.000 2.754 55 T HA 0.493 4.969 4.350 0.210 0.000 0.296 55 T C -0.358 174.362 174.700 0.032 0.000 1.205 55 T CA -0.514 61.567 62.100 -0.031 0.000 1.009 55 T CB 0.777 69.592 68.868 -0.089 0.000 1.368 55 T HN 0.706 nan 8.240 nan 0.000 0.509 56 S N -0.017 115.722 115.700 0.064 0.000 2.607 56 S HA 0.367 4.963 4.470 0.210 0.000 0.272 56 S C 1.313 175.965 174.600 0.086 0.000 1.166 56 S CA 0.238 58.492 58.200 0.089 0.000 1.021 56 S CB 0.323 63.634 63.200 0.186 0.000 1.113 56 S HN 1.199 nan 8.310 nan 0.000 0.531 57 V N -1.628 118.302 119.914 0.027 0.000 3.444 57 V HA 0.460 4.706 4.120 0.210 0.000 0.308 57 V C -0.104 175.938 176.094 -0.086 0.000 1.371 57 V CA -0.237 62.044 62.300 -0.032 0.000 1.141 57 V CB -1.286 30.489 31.823 -0.078 0.000 1.037 57 V HN 0.575 nan 8.190 nan 0.000 0.433 58 L N 1.904 123.100 121.223 -0.045 0.000 2.282 58 L HA 0.455 4.921 4.340 0.210 0.000 0.288 58 L C 1.625 178.439 176.870 -0.095 0.000 1.033 58 L CA -0.564 54.238 54.840 -0.063 0.000 0.807 58 L CB 1.729 43.772 42.059 -0.027 0.000 1.209 58 L HN 0.255 nan 8.230 nan 0.000 0.423 59 K N 4.103 124.406 120.400 -0.163 0.000 2.152 59 K HA -0.199 4.247 4.320 0.210 0.000 0.206 59 K C 1.746 178.204 176.600 -0.237 0.000 1.048 59 K CA 1.552 57.697 56.287 -0.237 0.000 0.933 59 K CB -0.110 32.244 32.500 -0.243 0.000 0.721 59 K HN 0.670 nan 8.250 nan 0.000 0.447 60 R N 0.721 121.098 120.500 -0.205 0.000 2.096 60 R HA -0.029 4.438 4.340 0.210 0.000 0.235 60 R C 2.271 178.459 176.300 -0.187 0.000 1.127 60 R CA 1.295 57.256 56.100 -0.231 0.000 0.968 60 R CB -0.566 29.492 30.300 -0.403 0.000 0.861 60 R HN 0.255 nan 8.270 nan 0.000 0.440 61 A N 1.814 124.515 122.820 -0.197 0.000 1.898 61 A HA 0.063 4.509 4.320 0.210 0.000 0.214 61 A C 2.280 179.761 177.584 -0.172 0.000 1.183 61 A CA 0.795 52.719 52.037 -0.189 0.000 0.622 61 A CB -0.320 18.494 19.000 -0.309 0.000 0.824 61 A HN 0.254 nan 8.150 nan 0.000 0.444 62 I N -0.806 119.634 120.570 -0.217 0.000 2.163 62 I HA -0.276 4.021 4.170 0.210 0.000 0.243 62 I C 2.717 178.497 176.117 -0.562 0.000 1.085 62 I CA 1.769 62.862 61.300 -0.345 0.000 1.347 62 I CB -0.349 37.407 38.000 -0.406 0.000 1.044 62 I HN 0.320 nan 8.210 nan 0.000 0.408 63 R N 0.491 120.673 120.500 -0.531 0.000 2.096 63 R HA -0.152 4.314 4.340 0.210 0.000 0.235 63 R C 2.325 178.566 176.300 -0.098 0.000 1.127 63 R CA 1.968 57.818 56.100 -0.416 0.000 0.968 63 R CB -0.259 29.881 30.300 -0.266 0.000 0.861 63 R HN 0.315 nan 8.270 nan 0.000 0.440 64 T N 1.728 116.268 114.554 -0.023 0.000 2.665 64 T HA -0.202 4.274 4.350 0.210 0.000 0.268 64 T C 1.642 176.390 174.700 0.079 0.000 1.035 64 T CA 1.478 63.628 62.100 0.084 0.000 1.151 64 T CB -0.278 68.618 68.868 0.046 0.000 0.862 64 T HN 0.164 nan 8.240 nan 0.000 0.438 65 L N -0.108 121.117 121.223 0.002 0.000 2.017 65 L HA -0.022 4.444 4.340 0.210 0.000 0.208 65 L C 2.059 179.032 176.870 0.171 0.000 1.073 65 L CA 1.642 56.504 54.840 0.037 0.000 0.745 65 L CB -0.897 41.153 42.059 -0.016 0.000 0.894 65 L HN 0.303 nan 8.230 nan 0.000 0.432 66 W N -0.018 121.242 121.300 -0.066 0.000 2.318 66 W HA -0.214 4.581 4.660 0.224 0.000 0.313 66 W C 2.983 179.451 176.519 -0.084 0.000 1.221 66 W CA 1.648 58.929 57.345 -0.107 0.000 1.266 66 W CB -1.385 27.961 29.460 -0.190 0.000 1.150 66 W HN 0.347 nan 8.180 nan 0.000 0.496 67 H N -0.868 118.338 119.070 0.227 0.000 2.353 67 H HA -0.097 4.582 4.556 0.206 0.000 0.300 67 H C 2.258 177.646 175.328 0.100 0.000 1.090 67 H CA 2.033 58.162 56.048 0.134 0.000 1.327 67 H CB -0.858 28.963 29.762 0.098 0.000 1.383 67 H HN -0.041 nan 8.280 nan 0.000 0.508 68 V N 1.346 121.392 119.914 0.221 0.000 2.255 68 V HA -0.279 3.967 4.120 0.210 0.000 0.247 68 V C 2.521 178.697 176.094 0.137 0.000 1.051 68 V CA 1.776 64.167 62.300 0.152 0.000 1.018 68 V CB -0.561 31.327 31.823 0.108 0.000 0.641 68 V HN 0.407 nan 8.190 nan 0.000 0.445 69 Q N -0.548 119.321 119.800 0.115 0.000 2.077 69 Q HA -0.292 4.174 4.340 0.210 0.000 0.206 69 Q C 2.203 178.240 176.000 0.061 0.000 0.989 69 Q CA 2.056 57.900 55.803 0.068 0.000 0.853 69 Q CB -0.368 28.388 28.738 0.030 0.000 0.907 69 Q HN 0.633 nan 8.270 nan 0.000 0.418 70 D N 0.087 120.530 120.400 0.071 0.000 2.097 70 D HA -0.173 4.593 4.640 0.210 0.000 0.195 70 D C 1.958 178.308 176.300 0.083 0.000 0.989 70 D CA 1.174 55.211 54.000 0.061 0.000 0.827 70 D CB 0.084 40.928 40.800 0.074 0.000 0.966 70 D HN 0.112 nan 8.370 nan 0.000 0.456 71 Q N -0.482 119.383 119.800 0.108 0.000 2.170 71 Q HA -0.062 4.404 4.340 0.210 0.000 0.203 71 Q C 2.248 178.302 176.000 0.090 0.000 0.976 71 Q CA 0.842 56.703 55.803 0.096 0.000 0.858 71 Q CB -0.296 28.503 28.738 0.101 0.000 0.907 71 Q HN 0.501 nan 8.270 nan 0.000 0.433 72 M N 0.009 119.669 119.600 0.100 0.000 2.556 72 M HA -0.016 4.591 4.480 0.210 0.000 0.245 72 M C -0.192 176.162 176.300 0.090 0.000 1.128 72 M CA 0.208 55.568 55.300 0.101 0.000 1.069 72 M CB 0.113 32.793 32.600 0.133 0.000 1.469 72 M HN -0.005 nan 8.290 nan 0.000 0.494 73 D N 1.539 121.989 120.400 0.085 0.000 2.705 73 D HA -0.179 4.587 4.640 0.210 0.000 0.240 73 D C -0.552 175.823 176.300 0.124 0.000 1.137 73 D CA 0.600 54.661 54.000 0.102 0.000 0.677 73 D CB -1.042 39.823 40.800 0.108 0.000 1.049 73 D HN 0.415 nan 8.370 nan 0.000 0.427 74 L N 0.450 121.682 121.223 0.014 0.000 3.288 74 L HA 0.306 4.772 4.340 0.210 0.000 0.293 74 L C 1.814 178.497 176.870 -0.311 0.000 1.294 74 L CA -0.410 54.296 54.840 -0.222 0.000 1.006 74 L CB 0.091 42.084 42.059 -0.110 0.000 1.407 74 L HN 0.172 nan 8.230 nan 0.000 0.592 75 M N -0.604 118.918 119.600 -0.131 0.000 2.460 75 M HA -0.143 4.463 4.480 0.210 0.000 0.263 75 M C 1.771 178.014 176.300 -0.095 0.000 1.071 75 M CA 1.875 57.118 55.300 -0.094 0.000 1.096 75 M CB -0.160 32.413 32.600 -0.046 0.000 1.408 75 M HN 0.478 nan 8.290 nan 0.000 0.463 76 Y N -0.619 119.672 120.300 -0.014 0.000 2.482 76 Y HA 0.365 5.044 4.550 0.215 0.000 0.270 76 Y C 0.694 176.591 175.900 -0.004 0.000 1.152 76 Y CA -1.101 56.991 58.100 -0.014 0.000 1.292 76 Y CB -1.273 37.181 38.460 -0.010 0.000 1.070 76 Y HN -0.019 nan 8.280 nan 0.000 0.528 77 V N -0.168 119.466 119.914 -0.467 0.000 2.924 77 V HA 0.364 4.610 4.120 0.210 0.000 0.305 77 V C -2.269 173.758 176.094 -0.111 0.000 1.073 77 V CA -2.560 59.595 62.300 -0.241 0.000 1.098 77 V CB 0.259 31.921 31.823 -0.268 0.000 1.000 77 V HN 0.025 nan 8.190 nan 0.000 0.484 78 P HA 0.300 nan 4.420 nan 0.000 0.268 78 P C -0.744 176.449 177.300 -0.178 0.000 1.205 78 P CA 0.007 63.053 63.100 -0.091 0.000 0.771 78 P CB 0.792 32.445 31.700 -0.079 0.000 0.858 79 V N 3.764 123.563 119.914 -0.192 0.000 2.531 79 V HA 0.235 4.482 4.120 0.210 0.000 0.301 79 V C 0.013 175.858 176.094 -0.415 0.000 1.034 79 V CA -0.771 61.318 62.300 -0.352 0.000 0.865 79 V CB 2.388 34.007 31.823 -0.340 0.000 0.995 79 V HN 0.220 nan 8.190 nan 0.000 0.424 80 V N 4.603 124.201 119.914 -0.528 0.000 2.350 80 V HA 0.377 4.623 4.120 0.210 0.000 0.276 80 V C -0.490 175.437 176.094 -0.278 0.000 1.028 80 V CA -0.601 61.502 62.300 -0.327 0.000 0.860 80 V CB 0.897 32.507 31.823 -0.355 0.000 0.990 80 V HN 0.923 nan 8.190 nan 0.000 0.453 81 H N 2.289 121.347 119.070 -0.019 0.000 2.594 81 H HA 0.596 5.276 4.556 0.207 0.000 0.304 81 H C 0.125 175.478 175.328 0.042 0.000 1.068 81 H CA 0.025 56.076 56.048 0.005 0.000 1.308 81 H CB 1.296 31.052 29.762 -0.009 0.000 1.409 81 H HN 0.583 nan 8.280 nan 0.000 0.460 82 S N 4.028 119.811 115.700 0.137 0.000 2.594 82 S HA 0.069 4.665 4.470 0.210 0.000 0.296 82 S C 0.883 175.506 174.600 0.037 0.000 1.124 82 S CA -1.034 57.215 58.200 0.082 0.000 1.011 82 S CB 0.514 63.706 63.200 -0.014 0.000 1.016 82 S HN 0.861 nan 8.310 nan 0.000 0.485 83 W N 5.983 127.295 121.300 0.021 0.000 2.359 83 W HA -0.154 4.639 4.660 0.223 0.000 0.275 83 W C 0.877 177.353 176.519 -0.072 0.000 1.217 83 W CA 0.745 58.064 57.345 -0.044 0.000 1.196 83 W CB -0.729 28.785 29.460 0.091 0.000 1.129 83 W HN 0.721 nan 8.180 nan 0.000 0.566 84 R N 0.853 120.858 120.500 -0.825 0.000 2.193 84 R HA -0.041 4.425 4.340 0.210 0.000 0.229 84 R C 2.182 178.302 176.300 -0.300 0.000 1.110 84 R CA 1.301 56.953 56.100 -0.747 0.000 0.988 84 R CB -0.424 29.415 30.300 -0.768 0.000 0.871 84 R HN 0.300 nan 8.270 nan 0.000 0.458 85 L N 0.623 121.741 121.223 -0.175 0.000 2.592 85 L HA 0.065 4.532 4.340 0.210 0.000 0.227 85 L C 0.031 176.897 176.870 -0.007 0.000 1.127 85 L CA -0.384 54.425 54.840 -0.052 0.000 0.884 85 L CB -0.187 41.879 42.059 0.012 0.000 1.065 85 L HN 0.055 nan 8.230 nan 0.000 0.457 86 N N 1.256 119.862 118.700 -0.157 0.000 2.329 86 N HA -0.082 4.784 4.740 0.210 0.000 0.237 86 N C 0.319 175.663 175.510 -0.277 0.000 1.258 86 N CA 0.226 53.042 53.050 -0.389 0.000 0.866 86 N CB 0.243 38.201 38.487 -0.882 0.000 1.102 86 N HN 0.015 nan 8.380 nan 0.000 0.440 87 E N 1.111 120.947 120.200 -0.607 0.000 2.467 87 E HA -0.120 4.357 4.350 0.210 0.000 0.264 87 E C 0.043 176.720 176.600 0.128 0.000 1.020 87 E CA -0.194 56.091 56.400 -0.190 0.000 0.945 87 E CB 0.495 30.063 29.700 -0.220 0.000 0.942 87 E HN 0.252 nan 8.360 nan 0.000 0.449 88 R N 3.876 124.434 120.500 0.096 0.000 2.523 88 R HA -0.129 4.337 4.340 0.210 0.000 0.281 88 R C -0.504 175.822 176.300 0.044 0.000 0.969 88 R CA 0.108 56.243 56.100 0.059 0.000 1.093 88 R CB -0.055 30.180 30.300 -0.107 0.000 0.917 88 R HN 0.667 nan 8.270 nan 0.000 0.408 89 H N 4.596 123.608 119.070 -0.096 0.000 2.975 89 H HA -0.074 4.608 4.556 0.209 0.000 0.303 89 H C -0.295 174.868 175.328 -0.275 0.000 1.023 89 H CA 0.515 56.362 56.048 -0.335 0.000 1.473 89 H CB 0.418 29.744 29.762 -0.726 0.000 1.498 89 H HN 0.549 nan 8.280 nan 0.000 0.549 90 Y N 3.742 123.926 120.300 -0.193 0.000 2.461 90 Y HA 0.085 4.763 4.550 0.212 0.000 0.277 90 Y C 1.761 177.554 175.900 -0.178 0.000 1.182 90 Y CA 0.659 58.667 58.100 -0.153 0.000 1.276 90 Y CB 0.072 38.465 38.460 -0.112 0.000 1.087 90 Y HN 1.075 nan 8.280 nan 0.000 0.519 91 G N 0.972 109.863 108.800 0.153 0.000 2.582 91 G HA2 -0.373 3.713 3.960 0.210 0.000 0.288 91 G HA3 -0.373 3.713 3.960 0.210 0.000 0.288 91 G C 1.288 176.152 174.900 -0.059 0.000 1.247 91 G CA 0.360 45.487 45.100 0.045 0.000 0.972 91 G HN 0.610 nan 8.290 nan 0.000 0.557 92 A N -0.513 122.211 122.820 -0.160 0.000 2.239 92 A HA 0.453 4.899 4.320 0.210 0.000 0.209 92 A C 2.388 179.835 177.584 -0.228 0.000 1.171 92 A CA 1.615 53.552 52.037 -0.166 0.000 0.768 92 A CB -0.339 18.549 19.000 -0.186 0.000 0.790 92 A HN 0.778 nan 8.150 nan 0.000 0.478 93 L N -0.174 120.848 121.223 -0.334 0.000 2.395 93 L HA 0.006 4.473 4.340 0.210 0.000 0.218 93 L C 0.595 177.344 176.870 -0.202 0.000 1.130 93 L CA -0.076 54.497 54.840 -0.446 0.000 0.826 93 L CB -0.393 41.062 42.059 -1.007 0.000 0.941 93 L HN 0.176 nan 8.230 nan 0.000 0.451 94 S N 0.706 116.364 115.700 -0.070 0.000 2.546 94 S HA 0.284 4.880 4.470 0.210 0.000 0.290 94 S C 1.240 175.895 174.600 0.092 0.000 1.262 94 S CA 0.598 58.852 58.200 0.090 0.000 1.083 94 S CB 0.766 64.028 63.200 0.104 0.000 0.859 94 S HN 0.594 nan 8.310 nan 0.000 0.495 95 G N 2.260 111.071 108.800 0.018 0.000 2.234 95 G HA2 -0.217 3.870 3.960 0.210 0.000 0.235 95 G HA3 -0.217 3.870 3.960 0.210 0.000 0.235 95 G C 0.018 174.669 174.900 -0.415 0.000 0.997 95 G CA -0.324 44.507 45.100 -0.449 0.000 0.623 95 G HN 0.584 nan 8.290 nan 0.000 0.514 96 L N 1.311 122.465 121.223 -0.115 0.000 2.417 96 L HA 0.329 4.796 4.340 0.210 0.000 0.268 96 L C 0.902 177.695 176.870 -0.127 0.000 1.158 96 L CA -0.811 54.006 54.840 -0.038 0.000 0.819 96 L CB 0.716 42.850 42.059 0.124 0.000 1.112 96 L HN 0.279 nan 8.230 nan 0.000 0.458 97 N N 2.053 120.653 118.700 -0.167 0.000 2.497 97 N HA 0.003 4.869 4.740 0.210 0.000 0.268 97 N C 0.519 175.891 175.510 -0.230 0.000 1.171 97 N CA 0.062 52.970 53.050 -0.237 0.000 0.948 97 N CB 1.143 39.529 38.487 -0.167 0.000 1.069 97 N HN 0.572 nan 8.380 nan 0.000 0.460 98 K N 2.785 122.910 120.400 -0.458 0.000 2.097 98 K HA -0.080 4.367 4.320 0.210 0.000 0.205 98 K C 1.741 178.268 176.600 -0.121 0.000 1.050 98 K CA 1.368 57.354 56.287 -0.500 0.000 0.938 98 K CB -0.034 32.053 32.500 -0.687 0.000 0.718 98 K HN 0.624 nan 8.250 nan 0.000 0.442 99 A N 1.885 124.638 122.820 -0.111 0.000 1.873 99 A HA -0.187 4.259 4.320 0.210 0.000 0.215 99 A C 1.913 179.496 177.584 -0.000 0.000 1.186 99 A CA 1.364 53.377 52.037 -0.039 0.000 0.616 99 A CB -0.380 18.590 19.000 -0.050 0.000 0.823 99 A HN 0.271 nan 8.150 nan 0.000 0.442 100 E N -0.652 119.543 120.200 -0.009 0.000 2.118 100 E HA -0.158 4.318 4.350 0.210 0.000 0.195 100 E C 2.036 178.688 176.600 0.086 0.000 0.992 100 E CA 1.738 58.149 56.400 0.018 0.000 0.804 100 E CB -0.336 29.365 29.700 0.001 0.000 0.741 100 E HN 0.623 nan 8.360 nan 0.000 0.458 101 T N 0.676 115.334 114.554 0.173 0.000 2.737 101 T HA -0.116 4.360 4.350 0.210 0.000 0.265 101 T C 2.020 176.923 174.700 0.337 0.000 1.038 101 T CA 1.167 63.480 62.100 0.355 0.000 1.144 101 T CB -0.217 68.956 68.868 0.509 0.000 0.866 101 T HN 0.260 nan 8.240 nan 0.000 0.434 102 A N 1.463 124.415 122.820 0.219 0.000 1.933 102 A HA 0.190 4.636 4.320 0.210 0.000 0.218 102 A C 2.633 180.268 177.584 0.085 0.000 1.175 102 A CA 1.742 53.871 52.037 0.154 0.000 0.628 102 A CB -1.056 18.004 19.000 0.100 0.000 0.814 102 A HN 0.497 nan 8.150 nan 0.000 0.444 103 A N -0.184 122.666 122.820 0.048 0.000 1.902 103 A HA -0.177 4.270 4.320 0.210 0.000 0.217 103 A C 2.124 179.684 177.584 -0.040 0.000 1.181 103 A CA 2.132 54.169 52.037 0.001 0.000 0.623 103 A CB -0.393 18.600 19.000 -0.011 0.000 0.818 103 A HN 0.550 nan 8.150 nan 0.000 0.443 104 K N -2.186 118.169 120.400 -0.075 0.000 2.076 104 K HA -0.057 4.389 4.320 0.210 0.000 0.204 104 K C 1.219 177.580 176.600 -0.398 0.000 1.051 104 K CA 1.393 57.503 56.287 -0.295 0.000 0.949 104 K CB -0.178 32.039 32.500 -0.472 0.000 0.726 104 K HN 0.533 nan 8.250 nan 0.000 0.443 105 Y N -0.526 119.808 120.300 0.057 0.000 2.444 105 Y HA 0.340 5.017 4.550 0.211 0.000 0.249 105 Y C 0.450 176.320 175.900 -0.050 0.000 1.134 105 Y CA 0.136 58.249 58.100 0.021 0.000 1.261 105 Y CB 1.432 39.936 38.460 0.073 0.000 1.143 105 Y HN 0.200 nan 8.280 nan 0.000 0.523 106 G N 0.503 109.353 108.800 0.085 0.000 2.712 106 G HA2 -0.206 3.880 3.960 0.210 0.000 0.686 106 G HA3 -0.206 3.880 3.960 0.210 0.000 0.686 106 G C -0.283 174.628 174.900 0.019 0.000 1.181 106 G CA -0.345 44.770 45.100 0.025 0.000 0.762 106 G HN 0.085 nan 8.290 nan 0.000 0.641 107 D N 0.047 120.455 120.400 0.013 0.000 2.123 107 D HA -0.104 4.663 4.640 0.210 0.000 0.196 107 D C 2.018 178.311 176.300 -0.010 0.000 0.992 107 D CA 1.632 55.642 54.000 0.016 0.000 0.833 107 D CB 0.038 40.847 40.800 0.013 0.000 0.954 107 D HN 0.728 nan 8.370 nan 0.000 0.455 108 E N 0.187 120.364 120.200 -0.040 0.000 2.047 108 E HA -0.236 4.241 4.350 0.210 0.000 0.191 108 E C 1.988 178.503 176.600 -0.142 0.000 0.987 108 E CA 0.952 57.314 56.400 -0.064 0.000 0.799 108 E CB 0.101 29.763 29.700 -0.062 0.000 0.752 108 E HN -0.005 nan 8.360 nan 0.000 0.449 109 Q N 0.468 120.135 119.800 -0.223 0.000 2.096 109 Q HA -0.142 4.324 4.340 0.210 0.000 0.204 109 Q C 2.059 177.693 176.000 -0.611 0.000 0.982 109 Q CA 1.874 57.364 55.803 -0.521 0.000 0.850 109 Q CB -0.326 28.052 28.738 -0.600 0.000 0.901 109 Q HN 0.227 nan 8.270 nan 0.000 0.422 110 V N 0.369 120.144 119.914 -0.232 0.000 2.407 110 V HA -0.223 4.024 4.120 0.210 0.000 0.248 110 V C 2.301 178.477 176.094 0.138 0.000 1.055 110 V CA 1.671 64.024 62.300 0.089 0.000 1.049 110 V CB -0.553 31.423 31.823 0.255 0.000 0.662 110 V HN 0.443 nan 8.190 nan 0.000 0.455 111 L N -0.510 120.746 121.223 0.054 0.000 2.141 111 L HA -0.132 4.334 4.340 0.210 0.000 0.209 111 L C 2.358 179.271 176.870 0.073 0.000 1.094 111 L CA 1.138 56.027 54.840 0.082 0.000 0.763 111 L CB -0.053 42.034 42.059 0.046 0.000 0.908 111 L HN 0.205 nan 8.230 nan 0.000 0.437 112 V N -1.188 118.716 119.914 -0.017 0.000 2.307 112 V HA -0.272 3.975 4.120 0.210 0.000 0.245 112 V C 2.190 178.349 176.094 0.109 0.000 1.045 112 V CA 1.670 63.957 62.300 -0.021 0.000 1.024 112 V CB -0.585 31.144 31.823 -0.156 0.000 0.651 112 V HN 0.536 nan 8.190 nan 0.000 0.449 113 W N 0.694 122.018 121.300 0.039 0.000 2.363 113 W HA -0.064 4.721 4.660 0.208 0.000 0.296 113 W C 2.668 179.260 176.519 0.122 0.000 1.212 113 W CA 1.036 58.402 57.345 0.036 0.000 1.260 113 W CB -0.863 28.580 29.460 -0.029 0.000 1.131 113 W HN 0.245 nan 8.180 nan 0.000 0.530 114 R N -0.590 120.156 120.500 0.410 0.000 2.093 114 R HA -0.035 4.431 4.340 0.210 0.000 0.224 114 R C 1.783 178.230 176.300 0.244 0.000 1.101 114 R CA 0.890 57.233 56.100 0.404 0.000 0.979 114 R CB -0.001 30.540 30.300 0.402 0.000 0.877 114 R HN -0.125 nan 8.270 nan 0.000 0.441 115 R N -0.670 119.941 120.500 0.185 0.000 2.539 115 R HA 0.124 4.590 4.340 0.210 0.000 0.342 115 R C -0.016 176.361 176.300 0.129 0.000 0.941 115 R CA -0.044 56.142 56.100 0.144 0.000 1.146 115 R CB 0.690 31.069 30.300 0.131 0.000 1.541 115 R HN -0.055 nan 8.270 nan 0.000 0.525 116 S N 1.436 117.206 115.700 0.117 0.000 2.571 116 S HA -0.099 4.498 4.470 0.210 0.000 0.297 116 S C 1.152 175.827 174.600 0.125 0.000 1.234 116 S CA -0.273 57.992 58.200 0.108 0.000 1.120 116 S CB 0.055 63.305 63.200 0.082 0.000 0.923 116 S HN 0.299 nan 8.310 nan 0.000 0.504 117 Y N 4.513 124.829 120.300 0.028 0.000 2.228 117 Y HA -0.232 4.440 4.550 0.203 0.000 0.285 117 Y C 2.057 177.965 175.900 0.013 0.000 1.178 117 Y CA 2.691 60.802 58.100 0.018 0.000 1.202 117 Y CB -0.487 37.981 38.460 0.013 0.000 0.974 117 Y HN 0.820 nan 8.280 nan 0.000 0.527 118 D N -1.996 118.393 120.400 -0.019 0.000 2.479 118 D HA 0.221 4.987 4.640 0.210 0.000 0.216 118 D C 0.527 176.800 176.300 -0.045 0.000 1.110 118 D CA 0.535 54.490 54.000 -0.075 0.000 0.841 118 D CB -0.266 40.559 40.800 0.042 0.000 1.040 118 D HN 0.286 nan 8.370 nan 0.000 0.505 119 T N 0.053 114.606 114.554 -0.001 0.000 2.792 119 T HA 0.651 5.128 4.350 0.210 0.000 0.280 119 T C -3.132 171.599 174.700 0.053 0.000 0.990 119 T CA -1.650 60.469 62.100 0.032 0.000 0.960 119 T CB 2.470 71.374 68.868 0.061 0.000 0.939 119 T HN 0.040 nan 8.240 nan 0.000 0.439 120 P HA 0.532 nan 4.420 nan 0.000 0.283 120 P C -2.867 174.420 177.300 -0.021 0.000 1.271 120 P CA -2.208 60.877 63.100 -0.025 0.000 0.841 120 P CB 0.211 31.857 31.700 -0.090 0.000 1.122 121 P HA 0.206 nan 4.420 nan 0.000 0.272 121 P C -2.267 174.760 177.300 -0.454 0.000 1.240 121 P CA -1.338 61.449 63.100 -0.522 0.000 0.791 121 P CB -1.444 30.016 31.700 -0.400 0.000 0.978 122 P HA 0.056 nan 4.420 nan 0.000 0.268 122 P C -0.603 176.525 177.300 -0.288 0.000 1.204 122 P CA 0.242 63.112 63.100 -0.382 0.000 0.768 122 P CB 0.188 31.624 31.700 -0.440 0.000 0.842 123 A N 4.319 127.023 122.820 -0.195 0.000 2.371 123 A HA 0.327 4.773 4.320 0.210 0.000 0.257 123 A C 0.469 177.971 177.584 -0.137 0.000 1.089 123 A CA -0.626 51.311 52.037 -0.167 0.000 0.794 123 A CB -0.267 18.644 19.000 -0.149 0.000 1.029 123 A HN 0.550 nan 8.150 nan 0.000 0.488 124 L N 1.942 123.093 121.223 -0.119 0.000 2.485 124 L HA 0.058 4.524 4.340 0.210 0.000 0.275 124 L C 0.658 177.486 176.870 -0.069 0.000 1.207 124 L CA -0.268 54.524 54.840 -0.080 0.000 0.855 124 L CB 0.153 42.172 42.059 -0.066 0.000 1.114 124 L HN 0.656 nan 8.230 nan 0.000 0.485 125 E N 4.006 124.181 120.200 -0.041 0.000 2.404 125 E HA 0.028 4.504 4.350 0.210 0.000 0.261 125 E C -1.559 175.046 176.600 0.009 0.000 1.074 125 E CA -1.612 54.776 56.400 -0.019 0.000 0.917 125 E CB 0.257 29.951 29.700 -0.009 0.000 0.965 125 E HN 0.360 nan 8.360 nan 0.000 0.433 126 P HA -0.035 nan 4.420 nan 0.000 0.229 126 P C 1.018 178.395 177.300 0.128 0.000 1.160 126 P CA 0.897 64.072 63.100 0.126 0.000 0.777 126 P CB 0.226 31.974 31.700 0.081 0.000 0.814 127 G N -0.771 108.065 108.800 0.061 0.000 2.920 127 G HA2 -0.076 4.010 3.960 0.210 0.000 0.208 127 G HA3 -0.076 4.010 3.960 0.210 0.000 0.208 127 G C 0.424 175.352 174.900 0.048 0.000 1.159 127 G CA -0.060 45.071 45.100 0.052 0.000 0.784 127 G HN 0.203 nan 8.290 nan 0.000 0.535 128 D N 0.085 120.508 120.400 0.040 0.000 2.372 128 D HA 0.295 5.061 4.640 0.210 0.000 0.243 128 D C 1.626 177.949 176.300 0.038 0.000 1.121 128 D CA 0.526 54.543 54.000 0.028 0.000 0.898 128 D CB 1.139 41.946 40.800 0.012 0.000 1.202 128 D HN 0.233 nan 8.370 nan 0.000 0.428 129 E N 3.629 123.853 120.200 0.039 0.000 2.209 129 E HA -0.226 4.250 4.350 0.210 0.000 0.196 129 E C 1.995 178.624 176.600 0.049 0.000 0.993 129 E CA 1.365 57.792 56.400 0.045 0.000 0.819 129 E CB -0.436 29.291 29.700 0.045 0.000 0.745 129 E HN 0.571 nan 8.360 nan 0.000 0.477 130 R N -0.366 120.162 120.500 0.046 0.000 2.236 130 R HA 0.298 4.764 4.340 0.210 0.000 0.208 130 R C 1.475 177.794 176.300 0.032 0.000 1.036 130 R CA 0.315 56.446 56.100 0.052 0.000 1.001 130 R CB -0.137 30.194 30.300 0.053 0.000 0.896 130 R HN 0.430 nan 8.270 nan 0.000 0.464 131 A N 2.042 124.856 122.820 -0.012 0.000 2.425 131 A HA 0.148 4.594 4.320 0.210 0.000 0.242 131 A C -1.568 175.919 177.584 -0.160 0.000 1.077 131 A CA -0.962 50.992 52.037 -0.139 0.000 0.781 131 A CB 0.057 18.974 19.000 -0.140 0.000 1.020 131 A HN 0.046 nan 8.150 nan 0.000 0.494 132 P HA 0.058 nan 4.420 nan 0.000 0.261 132 P C 0.170 177.448 177.300 -0.037 0.000 1.268 132 P CA 0.599 63.622 63.100 -0.129 0.000 0.833 132 P CB 0.046 31.553 31.700 -0.321 0.000 1.231 133 Y N 1.025 121.362 120.300 0.061 0.000 2.314 133 Y HA 0.092 4.771 4.550 0.215 0.000 0.293 133 Y C 2.561 178.495 175.900 0.056 0.000 1.129 133 Y CA 1.080 59.202 58.100 0.037 0.000 1.201 133 Y CB -1.174 37.282 38.460 -0.007 0.000 0.999 133 Y HN -0.001 nan 8.280 nan 0.000 0.541 134 A N -1.093 121.847 122.820 0.199 0.000 2.308 134 A HA 0.054 4.500 4.320 0.210 0.000 0.217 134 A C 0.289 177.926 177.584 0.089 0.000 1.216 134 A CA -0.088 52.022 52.037 0.122 0.000 0.864 134 A CB -0.190 18.867 19.000 0.096 0.000 0.902 134 A HN 0.121 nan 8.150 nan 0.000 0.499 135 D N 0.840 121.313 120.400 0.122 0.000 2.317 135 D HA 0.194 4.960 4.640 0.210 0.000 0.252 135 D C -1.492 174.783 176.300 -0.043 0.000 1.174 135 D CA -1.853 52.179 54.000 0.053 0.000 0.866 135 D CB 1.531 42.427 40.800 0.160 0.000 1.127 135 D HN 0.034 nan 8.370 nan 0.000 0.467 136 P HA -0.148 nan 4.420 nan 0.000 0.218 136 P C 1.059 178.230 177.300 -0.215 0.000 1.146 136 P CA 0.906 63.937 63.100 -0.114 0.000 0.813 136 P CB 0.284 31.929 31.700 -0.091 0.000 0.778 137 R N -1.254 118.996 120.500 -0.417 0.000 2.159 137 R HA -0.137 4.330 4.340 0.210 0.000 0.237 137 R C 1.219 177.165 176.300 -0.590 0.000 1.131 137 R CA 1.332 57.046 56.100 -0.643 0.000 0.982 137 R CB -0.626 29.032 30.300 -1.069 0.000 0.868 137 R HN 0.349 nan 8.270 nan 0.000 0.453 138 Y N -1.641 118.621 120.300 -0.063 0.000 2.612 138 Y HA 0.416 5.087 4.550 0.201 0.000 0.250 138 Y C 1.495 177.331 175.900 -0.106 0.000 1.175 138 Y CA -0.647 57.375 58.100 -0.130 0.000 1.205 138 Y CB -0.060 38.344 38.460 -0.093 0.000 1.201 138 Y HN -0.025 nan 8.280 nan 0.000 0.532 139 A N 0.892 123.709 122.820 -0.004 0.000 2.070 139 A HA -0.095 4.351 4.320 0.210 0.000 0.220 139 A C 2.144 179.726 177.584 -0.005 0.000 1.159 139 A CA 1.963 54.003 52.037 0.005 0.000 0.656 139 A CB -0.560 18.433 19.000 -0.012 0.000 0.800 139 A HN 0.342 nan 8.150 nan 0.000 0.453 140 K N -0.522 119.867 120.400 -0.018 0.000 2.372 140 K HA 0.562 5.008 4.320 0.210 0.000 0.200 140 K C 0.142 176.720 176.600 -0.037 0.000 1.022 140 K CA 0.439 56.720 56.287 -0.010 0.000 1.125 140 K CB -0.484 32.026 32.500 0.016 0.000 0.855 140 K HN 0.224 nan 8.250 nan 0.000 0.524 141 V N 3.056 122.904 119.914 -0.110 0.000 2.432 141 V HA 0.248 4.494 4.120 0.210 0.000 0.275 141 V C -2.423 173.598 176.094 -0.122 0.000 1.043 141 V CA -2.288 59.876 62.300 -0.227 0.000 0.925 141 V CB 1.210 32.688 31.823 -0.575 0.000 0.985 141 V HN 0.268 nan 8.190 nan 0.000 0.466 142 P HA 0.009 nan 4.420 nan 0.000 0.259 142 P C 0.599 177.877 177.300 -0.037 0.000 1.163 142 P CA 0.151 63.233 63.100 -0.030 0.000 0.760 142 P CB 0.455 32.156 31.700 0.002 0.000 0.762 143 R N 3.612 124.105 120.500 -0.013 0.000 2.103 143 R HA -0.203 4.263 4.340 0.210 0.000 0.242 143 R C 2.054 178.374 176.300 0.033 0.000 1.142 143 R CA 1.809 57.923 56.100 0.024 0.000 0.960 143 R CB -0.596 29.675 30.300 -0.049 0.000 0.858 143 R HN 0.615 nan 8.270 nan 0.000 0.439 144 E N 0.355 120.553 120.200 -0.004 0.000 2.409 144 E HA -0.221 4.255 4.350 0.210 0.000 0.198 144 E C 0.975 177.573 176.600 -0.004 0.000 1.024 144 E CA 1.194 57.591 56.400 -0.005 0.000 0.861 144 E CB -0.056 29.638 29.700 -0.011 0.000 0.788 144 E HN 0.496 nan 8.360 nan 0.000 0.521 145 Q N 0.200 119.996 119.800 -0.007 0.000 2.392 145 Q HA 0.266 4.732 4.340 0.210 0.000 0.203 145 Q C 0.295 176.275 176.000 -0.033 0.000 0.917 145 Q CA -0.132 55.685 55.803 0.023 0.000 0.939 145 Q CB 0.537 29.332 28.738 0.095 0.000 1.063 145 Q HN 0.252 nan 8.270 nan 0.000 0.516 146 L N 3.187 124.345 121.223 -0.108 0.000 2.290 146 L HA 0.295 4.761 4.340 0.210 0.000 0.284 146 L C -2.142 174.523 176.870 -0.341 0.000 1.078 146 L CA -1.924 52.773 54.840 -0.238 0.000 0.815 146 L CB 0.499 42.400 42.059 -0.264 0.000 1.162 146 L HN -0.088 nan 8.230 nan 0.000 0.435 147 P HA 0.223 nan 4.420 nan 0.000 0.284 147 P C -0.279 176.409 177.300 -1.021 0.000 1.258 147 P CA -0.522 62.169 63.100 -0.681 0.000 0.824 147 P CB 1.575 32.841 31.700 -0.723 0.000 1.038 148 L N -0.063 120.697 121.223 -0.773 0.000 2.693 148 L HA 0.387 4.853 4.340 0.210 0.000 0.235 148 L C 1.003 177.483 176.870 -0.650 0.000 1.127 148 L CA 0.700 55.089 54.840 -0.751 0.000 0.914 148 L CB -0.453 41.397 42.059 -0.349 0.000 1.193 148 L HN 0.470 nan 8.230 nan 0.000 0.502 149 T N -0.726 113.461 114.554 -0.612 0.000 2.827 149 T HA 0.505 4.982 4.350 0.210 0.000 0.328 149 T C -1.774 172.750 174.700 -0.293 0.000 1.598 149 T CA -0.494 61.415 62.100 -0.318 0.000 1.043 149 T CB 1.416 70.157 68.868 -0.213 0.000 1.447 149 T HN 0.103 nan 8.240 nan 0.000 0.491 150 E N 0.873 120.957 120.200 -0.193 0.000 2.343 150 E HA 0.523 5.000 4.350 0.210 0.000 0.278 150 E C -0.644 175.856 176.600 -0.168 0.000 0.910 150 E CA -0.982 55.317 56.400 -0.169 0.000 0.757 150 E CB 1.761 31.387 29.700 -0.124 0.000 1.218 150 E HN 0.924 nan 8.360 nan 0.000 0.435 151 C N 0.487 119.690 119.300 -0.161 0.000 2.328 151 C HA 0.460 5.046 4.460 0.210 0.000 0.378 151 C C 1.763 176.631 174.990 -0.204 0.000 1.249 151 C CA -0.767 58.148 59.018 -0.173 0.000 2.204 151 C CB 0.006 27.641 27.740 -0.175 0.000 2.218 151 C HN 0.961 nan 8.230 nan 0.000 0.564 152 L N 1.439 122.532 121.223 -0.216 0.000 2.042 152 L HA -0.090 4.376 4.340 0.210 0.000 0.210 152 L C 2.727 179.416 176.870 -0.302 0.000 1.076 152 L CA 2.126 56.870 54.840 -0.160 0.000 0.749 152 L CB -1.001 41.072 42.059 0.025 0.000 0.893 152 L HN 0.953 nan 8.230 nan 0.000 0.432 153 K N -0.529 119.410 120.400 -0.769 0.000 2.034 153 K HA -0.258 4.188 4.320 0.210 0.000 0.214 153 K C 1.745 178.206 176.600 -0.232 0.000 1.051 153 K CA 2.173 58.070 56.287 -0.650 0.000 0.931 153 K CB -0.284 31.755 32.500 -0.769 0.000 0.715 153 K HN 0.463 nan 8.250 nan 0.000 0.446 154 D N -0.327 119.955 120.400 -0.198 0.000 2.144 154 D HA -0.125 4.641 4.640 0.210 0.000 0.199 154 D C 1.849 178.111 176.300 -0.063 0.000 0.984 154 D CA 1.565 55.501 54.000 -0.107 0.000 0.834 154 D CB -0.395 40.343 40.800 -0.104 0.000 0.955 154 D HN 0.341 nan 8.370 nan 0.000 0.465 155 T N 0.947 115.462 114.554 -0.065 0.000 2.777 155 T HA -0.075 4.401 4.350 0.210 0.000 0.266 155 T C 2.355 177.040 174.700 -0.026 0.000 1.040 155 T CA 0.531 62.621 62.100 -0.016 0.000 1.141 155 T CB -0.313 68.552 68.868 -0.006 0.000 0.868 155 T HN -0.026 nan 8.240 nan 0.000 0.444 156 V N 1.913 121.815 119.914 -0.020 0.000 2.255 156 V HA -0.214 4.032 4.120 0.210 0.000 0.247 156 V C 2.943 179.008 176.094 -0.048 0.000 1.051 156 V CA 1.842 64.136 62.300 -0.010 0.000 1.018 156 V CB -1.266 30.605 31.823 0.080 0.000 0.641 156 V HN 0.544 nan 8.190 nan 0.000 0.445 157 A N -0.018 122.780 122.820 -0.037 0.000 1.940 157 A HA -0.292 4.154 4.320 0.210 0.000 0.219 157 A C 2.397 179.947 177.584 -0.057 0.000 1.176 157 A CA 2.288 54.300 52.037 -0.041 0.000 0.631 157 A CB -0.579 18.407 19.000 -0.023 0.000 0.814 157 A HN 0.560 nan 8.150 nan 0.000 0.446 158 R N -0.743 119.723 120.500 -0.058 0.000 2.119 158 R HA 0.005 4.471 4.340 0.210 0.000 0.222 158 R C 1.683 177.862 176.300 -0.201 0.000 1.088 158 R CA 1.398 57.435 56.100 -0.106 0.000 0.984 158 R CB -0.245 30.032 30.300 -0.038 0.000 0.884 158 R HN 0.260 nan 8.270 nan 0.000 0.447 159 V N 1.157 120.980 119.914 -0.151 0.000 2.488 159 V HA -0.163 4.083 4.120 0.210 0.000 0.246 159 V C 2.316 178.313 176.094 -0.160 0.000 1.046 159 V CA 1.290 63.493 62.300 -0.162 0.000 1.053 159 V CB -0.298 31.453 31.823 -0.121 0.000 0.679 159 V HN 0.328 nan 8.190 nan 0.000 0.458 160 L N -0.088 121.032 121.223 -0.173 0.000 2.042 160 L HA -0.144 4.323 4.340 0.210 0.000 0.210 160 L C -0.028 176.772 176.870 -0.118 0.000 1.076 160 L CA 1.925 56.642 54.840 -0.205 0.000 0.749 160 L CB -1.445 40.466 42.059 -0.247 0.000 0.893 160 L HN 0.362 nan 8.230 nan 0.000 0.432 161 P HA -0.203 nan 4.420 nan 0.000 0.216 161 P C 1.642 178.887 177.300 -0.092 0.000 1.150 161 P CA 1.168 64.218 63.100 -0.083 0.000 0.837 161 P CB 0.071 31.728 31.700 -0.072 0.000 0.786 162 L N -1.380 119.771 121.223 -0.121 0.000 2.109 162 L HA -0.054 4.412 4.340 0.210 0.000 0.207 162 L C 2.219 179.005 176.870 -0.140 0.000 1.086 162 L CA 1.552 56.311 54.840 -0.135 0.000 0.760 162 L CB -1.272 40.688 42.059 -0.164 0.000 0.910 162 L HN 0.058 nan 8.230 nan 0.000 0.437 163 W N 0.511 121.646 121.300 -0.275 0.000 2.332 163 W HA -0.276 4.505 4.660 0.203 0.000 0.321 163 W C 2.102 178.495 176.519 -0.211 0.000 1.219 163 W CA 1.894 59.076 57.345 -0.272 0.000 1.277 163 W CB -0.365 28.926 29.460 -0.282 0.000 1.161 163 W HN 0.293 nan 8.180 nan 0.000 0.476 164 N N 0.569 119.219 118.700 -0.083 0.000 2.188 164 N HA -0.161 4.705 4.740 0.210 0.000 0.184 164 N C 1.527 176.923 175.510 -0.190 0.000 1.018 164 N CA 1.945 54.907 53.050 -0.147 0.000 0.858 164 N CB -0.561 37.906 38.487 -0.034 0.000 0.989 164 N HN 0.459 nan 8.380 nan 0.000 0.426 165 E N -0.677 119.432 120.200 -0.152 0.000 2.250 165 E HA 0.132 4.608 4.350 0.210 0.000 0.192 165 E C 1.126 177.646 176.600 -0.133 0.000 0.986 165 E CA 0.560 56.891 56.400 -0.115 0.000 0.849 165 E CB 0.343 30.005 29.700 -0.064 0.000 0.797 165 E HN 0.151 nan 8.360 nan 0.000 0.482 166 S N -0.322 115.262 115.700 -0.193 0.000 3.313 166 S HA 0.188 4.784 4.470 0.210 0.000 0.247 166 S C 1.852 176.270 174.600 -0.302 0.000 1.058 166 S CA -0.294 57.816 58.200 -0.149 0.000 0.794 166 S CB 0.264 63.443 63.200 -0.033 0.000 0.842 166 S HN 0.027 nan 8.310 nan 0.000 0.526 167 I N 2.355 122.571 120.570 -0.590 0.000 2.277 167 I HA -0.012 4.284 4.170 0.210 0.000 0.243 167 I C 2.678 178.285 176.117 -0.849 0.000 1.094 167 I CA 1.098 61.919 61.300 -0.799 0.000 1.393 167 I CB -0.378 37.113 38.000 -0.849 0.000 1.078 167 I HN 0.283 nan 8.210 nan 0.000 0.417 168 A N 1.446 123.530 122.820 -1.227 0.000 1.902 168 A HA -0.083 4.363 4.320 0.210 0.000 0.217 168 A C -0.023 177.224 177.584 -0.561 0.000 1.181 168 A CA 1.602 52.966 52.037 -1.120 0.000 0.623 168 A CB -1.873 16.388 19.000 -1.232 0.000 0.818 168 A HN 0.260 nan 8.150 nan 0.000 0.443 169 P HA -0.106 nan 4.420 nan 0.000 0.217 169 P C 1.690 178.872 177.300 -0.197 0.000 1.150 169 P CA 1.803 64.760 63.100 -0.239 0.000 0.832 169 P CB -0.092 31.507 31.700 -0.168 0.000 0.787 170 A N -0.588 122.118 122.820 -0.189 0.000 1.902 170 A HA -0.155 4.291 4.320 0.210 0.000 0.217 170 A C 2.321 179.820 177.584 -0.142 0.000 1.181 170 A CA 1.804 53.782 52.037 -0.098 0.000 0.623 170 A CB -1.694 17.317 19.000 0.019 0.000 0.818 170 A HN 0.034 nan 8.150 nan 0.000 0.443 171 V N 0.081 119.837 119.914 -0.262 0.000 2.358 171 V HA -0.252 3.995 4.120 0.210 0.000 0.246 171 V C 2.374 178.165 176.094 -0.506 0.000 1.047 171 V CA 2.319 64.415 62.300 -0.340 0.000 1.035 171 V CB -0.652 30.928 31.823 -0.404 0.000 0.658 171 V HN 0.541 nan 8.190 nan 0.000 0.452 172 K N 0.347 120.480 120.400 -0.445 0.000 2.283 172 K HA -0.025 4.421 4.320 0.210 0.000 0.202 172 K C 2.006 178.556 176.600 -0.085 0.000 1.048 172 K CA 1.206 57.315 56.287 -0.297 0.000 0.948 172 K CB -0.283 32.111 32.500 -0.177 0.000 0.742 172 K HN 0.479 nan 8.250 nan 0.000 0.458 173 A N 0.368 123.143 122.820 -0.076 0.000 2.206 173 A HA 0.145 4.592 4.320 0.210 0.000 0.211 173 A C 1.398 179.003 177.584 0.034 0.000 1.158 173 A CA 0.908 52.940 52.037 -0.010 0.000 0.761 173 A CB -0.294 18.696 19.000 -0.017 0.000 0.801 173 A HN 0.401 nan 8.150 nan 0.000 0.473 174 G N -0.872 107.959 108.800 0.051 0.000 2.141 174 G HA2 -0.195 3.892 3.960 0.210 0.000 0.231 174 G HA3 -0.195 3.892 3.960 0.210 0.000 0.231 174 G C -0.015 174.942 174.900 0.096 0.000 0.984 174 G CA 0.129 45.301 45.100 0.121 0.000 0.660 174 G HN 0.364 nan 8.290 nan 0.000 0.525 175 K N 0.726 121.162 120.400 0.060 0.000 2.298 175 K HA 0.324 4.770 4.320 0.210 0.000 0.280 175 K C 0.610 177.282 176.600 0.120 0.000 1.032 175 K CA -0.088 56.247 56.287 0.080 0.000 0.958 175 K CB 0.799 33.337 32.500 0.063 0.000 0.978 175 K HN 0.535 nan 8.250 nan 0.000 0.472 176 Q N 1.597 121.493 119.800 0.160 0.000 2.349 176 Q HA 0.255 4.721 4.340 0.210 0.000 0.254 176 Q C -0.476 175.749 176.000 0.376 0.000 0.980 176 Q CA -0.462 55.487 55.803 0.243 0.000 0.924 176 Q CB 1.122 29.964 28.738 0.174 0.000 1.209 176 Q HN 0.194 nan 8.270 nan 0.000 0.445 177 V N 3.869 123.992 119.914 0.349 0.000 2.472 177 V HA 0.392 4.638 4.120 0.210 0.000 0.290 177 V C -0.559 175.610 176.094 0.126 0.000 1.037 177 V CA -0.824 61.623 62.300 0.245 0.000 0.908 177 V CB 1.496 33.436 31.823 0.195 0.000 0.985 177 V HN 0.543 nan 8.190 nan 0.000 0.454 178 L N 6.309 127.392 121.223 -0.233 0.000 2.341 178 L HA 0.674 5.140 4.340 0.210 0.000 0.278 178 L C -0.721 176.039 176.870 -0.183 0.000 1.005 178 L CA 0.026 54.538 54.840 -0.546 0.000 0.818 178 L CB 1.496 42.768 42.059 -1.312 0.000 1.259 178 L HN 0.548 nan 8.230 nan 0.000 0.418 179 I N 5.195 125.705 120.570 -0.100 0.000 2.355 179 I HA 0.603 4.900 4.170 0.210 0.000 0.288 179 I C -0.256 175.821 176.117 -0.067 0.000 0.999 179 I CA -0.604 60.685 61.300 -0.019 0.000 1.163 179 I CB 1.729 39.737 38.000 0.013 0.000 1.316 179 I HN 0.796 nan 8.210 nan 0.000 0.454 180 A N 5.544 128.320 122.820 -0.073 0.000 2.267 180 A HA 0.907 5.353 4.320 0.210 0.000 0.315 180 A C -0.145 177.380 177.584 -0.098 0.000 1.297 180 A CA -0.098 51.885 52.037 -0.089 0.000 0.865 180 A CB 0.896 19.837 19.000 -0.098 0.000 1.165 180 A HN 0.862 nan 8.150 nan 0.000 0.513 181 A N 2.420 125.167 122.820 -0.122 0.000 4.504 181 A HA 0.877 5.324 4.320 0.210 0.000 0.202 181 A C -0.546 176.857 177.584 -0.302 0.000 0.770 181 A CA -0.454 51.491 52.037 -0.154 0.000 0.714 181 A CB 0.711 19.730 19.000 0.032 0.000 1.741 181 A HN 0.810 nan 8.150 nan 0.000 0.888 182 H N -1.484 117.632 119.070 0.077 0.000 2.797 182 H HA 0.428 5.002 4.556 0.030 0.000 0.372 182 H C 1.284 176.643 175.328 0.052 0.000 1.168 182 H CA -0.191 55.933 56.048 0.125 0.000 1.163 182 H CB 1.720 31.579 29.762 0.162 0.000 1.778 182 H HN 0.823 nan 8.280 nan 0.000 0.551 183 G N 0.823 109.728 108.800 0.174 0.000 2.491 183 G HA2 -0.305 3.782 3.960 0.210 0.000 0.218 183 G HA3 -0.305 3.782 3.960 0.210 0.000 0.218 183 G C 1.127 176.094 174.900 0.112 0.000 1.180 183 G CA 0.781 45.945 45.100 0.106 0.000 0.774 183 G HN 0.524 nan 8.290 nan 0.000 0.562 184 N N 0.539 119.320 118.700 0.134 0.000 2.376 184 N HA -0.056 4.810 4.740 0.210 0.000 0.177 184 N C 2.624 178.177 175.510 0.072 0.000 1.024 184 N CA 1.278 54.383 53.050 0.091 0.000 0.893 184 N CB -0.102 38.422 38.487 0.062 0.000 0.980 184 N HN 0.464 nan 8.380 nan 0.000 0.439 185 S N 0.947 116.704 115.700 0.094 0.000 2.406 185 S HA 0.039 4.635 4.470 0.210 0.000 0.228 185 S C 2.100 176.715 174.600 0.025 0.000 1.020 185 S CA 0.462 58.697 58.200 0.059 0.000 0.965 185 S CB -0.565 62.681 63.200 0.077 0.000 0.798 185 S HN 0.167 nan 8.310 nan 0.000 0.488 186 L N 0.787 122.032 121.223 0.036 0.000 2.156 186 L HA 0.060 4.527 4.340 0.210 0.000 0.208 186 L C 3.061 179.917 176.870 -0.023 0.000 1.095 186 L CA 0.956 55.790 54.840 -0.011 0.000 0.770 186 L CB -0.409 41.651 42.059 0.001 0.000 0.914 186 L HN 0.252 nan 8.230 nan 0.000 0.439 187 R N 0.050 120.558 120.500 0.014 0.000 2.091 187 R HA -0.156 4.310 4.340 0.210 0.000 0.238 187 R C 2.425 178.725 176.300 0.000 0.000 1.136 187 R CA 1.431 57.540 56.100 0.015 0.000 0.959 187 R CB -0.445 29.886 30.300 0.051 0.000 0.856 187 R HN 0.361 nan 8.270 nan 0.000 0.437 188 A N 1.018 123.843 122.820 0.009 0.000 1.872 188 A HA -0.120 4.326 4.320 0.210 0.000 0.214 188 A C 2.063 179.624 177.584 -0.038 0.000 1.187 188 A CA 0.839 52.885 52.037 0.015 0.000 0.614 188 A CB -0.456 18.552 19.000 0.014 0.000 0.826 188 A HN 0.224 nan 8.150 nan 0.000 0.442 189 L N 0.252 121.420 121.223 -0.091 0.000 2.046 189 L HA -0.129 4.337 4.340 0.210 0.000 0.208 189 L C 2.207 178.935 176.870 -0.236 0.000 1.077 189 L CA 1.786 56.519 54.840 -0.178 0.000 0.747 189 L CB -0.479 41.454 42.059 -0.211 0.000 0.896 189 L HN 0.440 nan 8.230 nan 0.000 0.432 190 I N -0.423 120.010 120.570 -0.229 0.000 2.264 190 I HA -0.352 3.945 4.170 0.210 0.000 0.248 190 I C 2.579 178.582 176.117 -0.190 0.000 1.111 190 I CA 1.678 62.819 61.300 -0.266 0.000 1.382 190 I CB -0.489 37.402 38.000 -0.181 0.000 1.060 190 I HN 0.344 nan 8.210 nan 0.000 0.418 191 K N 0.464 120.798 120.400 -0.110 0.000 2.057 191 K HA -0.261 4.185 4.320 0.210 0.000 0.207 191 K C 2.379 178.922 176.600 -0.094 0.000 1.049 191 K CA 1.704 57.943 56.287 -0.080 0.000 0.931 191 K CB -0.232 32.252 32.500 -0.028 0.000 0.714 191 K HN 0.301 nan 8.250 nan 0.000 0.440 192 Y N 1.149 121.326 120.300 -0.205 0.000 2.184 192 Y HA -0.099 4.574 4.550 0.205 0.000 0.290 192 Y C 1.767 177.500 175.900 -0.278 0.000 1.129 192 Y CA 1.220 59.182 58.100 -0.229 0.000 1.144 192 Y CB -0.289 38.004 38.460 -0.279 0.000 0.995 192 Y HN -0.033 nan 8.280 nan 0.000 0.513 193 L N 0.066 120.958 121.223 -0.552 0.000 2.017 193 L HA -0.218 4.248 4.340 0.210 0.000 0.208 193 L C 1.621 178.243 176.870 -0.414 0.000 1.073 193 L CA 1.792 56.248 54.840 -0.641 0.000 0.745 193 L CB -0.477 41.194 42.059 -0.646 0.000 0.894 193 L HN 0.197 nan 8.230 nan 0.000 0.432 194 D N -0.182 120.054 120.400 -0.272 0.000 2.349 194 D HA 0.057 4.823 4.640 0.210 0.000 0.224 194 D C 1.211 177.427 176.300 -0.140 0.000 1.029 194 D CA 0.800 54.724 54.000 -0.126 0.000 0.879 194 D CB 0.137 40.909 40.800 -0.047 0.000 0.906 194 D HN 0.359 nan 8.370 nan 0.000 0.528 195 G N 1.667 110.341 108.800 -0.211 0.000 2.366 195 G HA2 -0.303 3.783 3.960 0.210 0.000 0.299 195 G HA3 -0.303 3.783 3.960 0.210 0.000 0.299 195 G C 0.320 175.154 174.900 -0.109 0.000 1.020 195 G CA -0.006 44.996 45.100 -0.162 0.000 1.026 195 G HN 0.368 nan 8.290 nan 0.000 0.512 196 I N 1.275 121.779 120.570 -0.109 0.000 2.474 196 I HA 0.219 4.515 4.170 0.210 0.000 0.287 196 I C 1.393 177.435 176.117 -0.125 0.000 1.048 196 I CA -0.317 60.926 61.300 -0.095 0.000 1.383 196 I CB 1.017 38.967 38.000 -0.083 0.000 1.412 196 I HN 0.366 nan 8.210 nan 0.000 0.531 197 S N 3.579 119.210 115.700 -0.115 0.000 2.576 197 S HA 0.006 4.602 4.470 0.210 0.000 0.272 197 S C 0.595 175.054 174.600 -0.236 0.000 1.352 197 S CA -0.708 57.406 58.200 -0.144 0.000 1.021 197 S CB 0.774 63.917 63.200 -0.095 0.000 0.887 197 S HN 0.565 nan 8.310 nan 0.000 0.542 198 D N 1.587 121.798 120.400 -0.315 0.000 2.149 198 D HA -0.073 4.693 4.640 0.210 0.000 0.198 198 D C 2.123 178.279 176.300 -0.239 0.000 0.990 198 D CA 1.763 55.464 54.000 -0.499 0.000 0.839 198 D CB -0.745 39.808 40.800 -0.412 0.000 0.948 198 D HN 0.663 nan 8.370 nan 0.000 0.460 199 A N 0.963 123.709 122.820 -0.124 0.000 1.873 199 A HA -0.154 4.292 4.320 0.210 0.000 0.215 199 A C 1.777 179.335 177.584 -0.043 0.000 1.186 199 A CA 1.518 53.522 52.037 -0.055 0.000 0.616 199 A CB -0.362 18.618 19.000 -0.034 0.000 0.823 199 A HN 0.010 nan 8.150 nan 0.000 0.442 200 D N -0.559 119.807 120.400 -0.056 0.000 2.264 200 D HA -0.077 4.689 4.640 0.210 0.000 0.208 200 D C 1.524 177.807 176.300 -0.028 0.000 0.966 200 D CA 0.681 54.660 54.000 -0.035 0.000 0.864 200 D CB -0.195 40.582 40.800 -0.037 0.000 0.933 200 D HN 0.382 nan 8.370 nan 0.000 0.499 201 I N 0.366 120.904 120.570 -0.054 0.000 2.830 201 I HA -0.156 4.140 4.170 0.210 0.000 0.263 201 I C 1.879 178.010 176.117 0.023 0.000 1.230 201 I CA 0.555 61.839 61.300 -0.026 0.000 1.480 201 I CB 0.100 38.068 38.000 -0.054 0.000 1.095 201 I HN -0.223 nan 8.210 nan 0.000 0.455 202 V N 0.577 120.509 119.914 0.029 0.000 2.594 202 V HA -0.161 4.085 4.120 0.210 0.000 0.253 202 V C 2.193 178.323 176.094 0.060 0.000 1.069 202 V CA 1.792 64.128 62.300 0.060 0.000 1.082 202 V CB -1.339 30.518 31.823 0.057 0.000 0.680 202 V HN 0.600 nan 8.190 nan 0.000 0.469 203 G N -0.803 108.025 108.800 0.046 0.000 3.233 203 G HA2 0.211 4.297 3.960 0.210 0.000 0.234 203 G HA3 0.211 4.297 3.960 0.210 0.000 0.234 203 G C 0.226 175.160 174.900 0.056 0.000 1.137 203 G CA -0.226 44.904 45.100 0.050 0.000 0.763 203 G HN 0.381 nan 8.290 nan 0.000 0.549 204 L N 1.861 123.117 121.223 0.056 0.000 2.313 204 L HA 0.446 4.912 4.340 0.210 0.000 0.282 204 L C -1.049 175.867 176.870 0.075 0.000 1.092 204 L CA -0.708 54.170 54.840 0.064 0.000 0.831 204 L CB 0.511 42.599 42.059 0.048 0.000 1.159 204 L HN -0.079 nan 8.230 nan 0.000 0.442 205 N N 6.655 125.406 118.700 0.085 0.000 2.314 205 N HA 0.456 5.322 4.740 0.210 0.000 0.294 205 N C -1.099 174.470 175.510 0.098 0.000 1.029 205 N CA -0.482 52.617 53.050 0.081 0.000 0.845 205 N CB 2.390 40.916 38.487 0.066 0.000 1.321 205 N HN 0.428 nan 8.380 nan 0.000 0.481 206 I N 2.845 123.467 120.570 0.086 0.000 2.354 206 I HA 0.348 4.644 4.170 0.210 0.000 0.292 206 I C -1.929 174.194 176.117 0.009 0.000 0.989 206 I CA -2.015 59.344 61.300 0.099 0.000 1.188 206 I CB 0.968 39.030 38.000 0.104 0.000 1.342 206 I HN 0.171 nan 8.210 nan 0.000 0.457 207 P HA 0.197 nan 4.420 nan 0.000 0.274 207 P C -0.637 176.594 177.300 -0.115 0.000 1.237 207 P CA -0.466 62.568 63.100 -0.110 0.000 0.793 207 P CB 0.543 32.121 31.700 -0.204 0.000 0.977 208 N N 0.066 118.697 118.700 -0.115 0.000 2.454 208 N HA 0.305 5.171 4.740 0.210 0.000 0.260 208 N C 1.207 176.657 175.510 -0.099 0.000 1.218 208 N CA 1.015 53.983 53.050 -0.137 0.000 0.904 208 N CB -0.278 38.154 38.487 -0.092 0.000 1.065 208 N HN 0.762 nan 8.380 nan 0.000 0.462 209 G N 0.639 109.385 108.800 -0.090 0.000 2.225 209 G HA2 -0.250 3.836 3.960 0.210 0.000 0.267 209 G HA3 -0.250 3.836 3.960 0.210 0.000 0.267 209 G C -0.322 174.557 174.900 -0.036 0.000 1.024 209 G CA 0.061 45.133 45.100 -0.047 0.000 0.784 209 G HN 0.432 nan 8.290 nan 0.000 0.507 210 V N 0.934 120.824 119.914 -0.039 0.000 2.409 210 V HA 0.460 4.707 4.120 0.210 0.000 0.291 210 V C -1.836 174.317 176.094 0.097 0.000 1.020 210 V CA -1.939 60.350 62.300 -0.017 0.000 0.848 210 V CB 1.997 33.719 31.823 -0.169 0.000 0.990 210 V HN 0.100 nan 8.190 nan 0.000 0.430 211 P HA 0.210 nan 4.420 nan 0.000 0.267 211 P C -0.864 176.541 177.300 0.176 0.000 1.205 211 P CA -0.210 62.943 63.100 0.089 0.000 0.765 211 P CB 0.649 32.355 31.700 0.009 0.000 0.828 212 L N 5.596 126.887 121.223 0.113 0.000 2.316 212 L HA 0.384 4.850 4.340 0.210 0.000 0.280 212 L C -1.113 175.725 176.870 -0.054 0.000 1.006 212 L CA -0.526 54.310 54.840 -0.007 0.000 0.836 212 L CB 1.406 43.458 42.059 -0.012 0.000 1.221 212 L HN 0.028 nan 8.230 nan 0.000 0.418 213 V N 6.023 125.786 119.914 -0.252 0.000 2.394 213 V HA 0.364 4.610 4.120 0.210 0.000 0.282 213 V C -0.661 175.197 176.094 -0.393 0.000 1.031 213 V CA -0.415 61.709 62.300 -0.293 0.000 0.881 213 V CB 1.018 32.539 31.823 -0.503 0.000 0.982 213 V HN 0.585 nan 8.190 nan 0.000 0.451 214 Y N 2.631 122.833 120.300 -0.163 0.000 2.331 214 Y HA 0.427 5.105 4.550 0.214 0.000 0.338 214 Y C 0.641 176.548 175.900 0.012 0.000 0.992 214 Y CA -0.443 57.615 58.100 -0.070 0.000 1.121 214 Y CB 1.526 39.970 38.460 -0.027 0.000 1.184 214 Y HN 0.608 nan 8.280 nan 0.000 0.469 215 E N 4.989 125.253 120.200 0.107 0.000 2.156 215 E HA 0.502 4.978 4.350 0.210 0.000 0.279 215 E C -1.235 175.486 176.600 0.203 0.000 0.965 215 E CA -0.520 55.981 56.400 0.168 0.000 0.789 215 E CB 1.501 31.289 29.700 0.146 0.000 1.098 215 E HN 0.488 nan 8.360 nan 0.000 0.397 216 L N 2.824 124.191 121.223 0.239 0.000 2.362 216 L HA 0.366 4.832 4.340 0.210 0.000 0.271 216 L C -0.046 176.963 176.870 0.231 0.000 1.002 216 L CA -1.193 53.805 54.840 0.262 0.000 0.818 216 L CB 1.500 43.762 42.059 0.339 0.000 1.298 216 L HN 0.584 nan 8.230 nan 0.000 0.420 217 D N 0.961 121.470 120.400 0.181 0.000 2.478 217 D HA 0.211 4.977 4.640 0.210 0.000 0.269 217 D C 1.067 177.469 176.300 0.171 0.000 1.232 217 D CA 0.142 54.209 54.000 0.112 0.000 1.059 217 D CB 0.539 41.385 40.800 0.076 0.000 1.104 217 D HN 0.589 nan 8.370 nan 0.000 0.566 218 E N -0.586 119.668 120.200 0.089 0.000 2.171 218 E HA -0.184 4.292 4.350 0.210 0.000 0.197 218 E C 1.736 178.469 176.600 0.221 0.000 0.997 218 E CA 2.106 58.594 56.400 0.148 0.000 0.810 218 E CB -1.008 28.729 29.700 0.062 0.000 0.738 218 E HN 0.548 nan 8.360 nan 0.000 0.467 219 S N -0.703 115.094 115.700 0.163 0.000 2.597 219 S HA 0.419 5.015 4.470 0.210 0.000 0.224 219 S C 1.033 175.732 174.600 0.165 0.000 0.955 219 S CA 0.292 58.576 58.200 0.140 0.000 0.933 219 S CB -0.262 62.995 63.200 0.095 0.000 0.788 219 S HN 0.845 nan 8.310 nan 0.000 0.488 220 L N -0.031 121.327 121.223 0.224 0.000 4.351 220 L HA -0.147 4.320 4.340 0.210 0.000 0.410 220 L C -0.491 176.491 176.870 0.187 0.000 1.150 220 L CA 0.470 55.459 54.840 0.248 0.000 0.961 220 L CB -2.847 39.380 42.059 0.281 0.000 2.130 220 L HN 0.379 nan 8.230 nan 0.000 0.787 221 T N 0.709 115.343 114.554 0.133 0.000 2.817 221 T HA 0.418 4.894 4.350 0.210 0.000 0.293 221 T C -2.134 172.629 174.700 0.105 0.000 0.964 221 T CA -1.127 61.017 62.100 0.072 0.000 1.085 221 T CB 1.401 70.296 68.868 0.046 0.000 0.921 221 T HN -0.094 nan 8.240 nan 0.000 0.502 222 P HA 0.194 nan 4.420 nan 0.000 0.264 222 P C 0.251 177.625 177.300 0.123 0.000 1.193 222 P CA 0.097 63.308 63.100 0.185 0.000 0.763 222 P CB 0.485 32.347 31.700 0.270 0.000 0.810 223 I N 2.905 123.544 120.570 0.115 0.000 2.729 223 I HA 0.100 4.396 4.170 0.210 0.000 0.256 223 I C 1.215 177.361 176.117 0.048 0.000 1.115 223 I CA 0.783 62.126 61.300 0.072 0.000 1.446 223 I CB 0.047 38.090 38.000 0.071 0.000 1.176 223 I HN 0.421 nan 8.210 nan 0.000 0.446 224 R N 0.513 121.036 120.500 0.038 0.000 2.741 224 R HA 0.416 4.883 4.340 0.210 0.000 0.276 224 R C -1.351 174.853 176.300 -0.161 0.000 1.028 224 R CA -0.834 55.242 56.100 -0.041 0.000 0.865 224 R CB 1.165 31.475 30.300 0.018 0.000 1.268 224 R HN 0.076 nan 8.270 nan 0.000 0.475 225 H N -0.840 118.046 119.070 -0.307 0.000 3.037 225 H HA 0.587 5.274 4.556 0.218 0.000 0.355 225 H C -1.584 173.537 175.328 -0.345 0.000 1.263 225 H CA -0.875 54.758 56.048 -0.693 0.000 1.129 225 H CB 2.085 30.994 29.762 -1.421 0.000 1.861 225 H HN 0.794 nan 8.280 nan 0.000 0.546 226 Y N -1.149 119.003 120.300 -0.247 0.000 2.521 226 Y HA 0.433 5.113 4.550 0.218 0.000 0.328 226 Y C -1.944 173.862 175.900 -0.155 0.000 1.151 226 Y CA -1.447 56.535 58.100 -0.197 0.000 1.054 226 Y CB 0.281 38.676 38.460 -0.108 0.000 1.338 226 Y HN 0.450 nan 8.280 nan 0.000 0.453 227 Y N 2.530 122.925 120.300 0.159 0.000 2.397 227 Y HA 0.413 5.081 4.550 0.197 0.000 0.335 227 Y C 0.429 176.425 175.900 0.161 0.000 1.213 227 Y CA -0.527 57.638 58.100 0.108 0.000 1.391 227 Y CB 0.595 39.100 38.460 0.074 0.000 1.293 227 Y HN 0.564 nan 8.280 nan 0.000 0.557 228 L N 2.145 123.537 121.223 0.281 0.000 2.357 228 L HA 0.715 5.181 4.340 0.210 0.000 0.273 228 L C 0.617 177.570 176.870 0.138 0.000 1.080 228 L CA -0.180 54.774 54.840 0.191 0.000 0.803 228 L CB 0.990 43.107 42.059 0.095 0.000 1.174 228 L HN 0.906 nan 8.230 nan 0.000 0.443 229 G N 0.000 108.863 108.800 0.105 0.000 5.446 229 G HA2 0.000 4.086 3.960 0.210 0.000 0.244 229 G HA3 0.000 4.086 3.960 0.210 0.000 0.244 229 G CA 0.000 45.139 45.100 0.064 0.000 0.502 229 G HN 0.000 nan 8.290 nan 0.000 0.925