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 1uog_1_A DATA FIRST_RESID 2 DATA SEQUENCE DTTVPTFSLA ELQQGLHQDE FRRCLRDKGL FYLTDCGLTD TELKSAKDLV DATA SEQUENCE IDFFEHGSEA EKRAVTSPVP TMRRGFTGLX XXXXXXXXXX XXXXXXSMCY DATA SEQUENCE SMGTADNLFP SGDFERIWTQ YFDRQYTASR AVAREVLRAT GTEPDGGVEA DATA SEQUENCE FLDCEPLLRF RYFXXXXXXX XXXXXXXXXA PHYDLSMVTL IQQTXXXXXX DATA SEQUENCE XXLQAEVGGA FTDLPYRPDA VLVFCGAIAT LVTGGQVKAP RHHVAXXXXX DATA SEQUENCE XXXXXXXTSS VFFLRPNADF TFSVPLAREC GFDVSLDGET ATFQDWIGGN DATA SEQUENCE YVNIRRTSK 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.308 176.300 0.013 0.000 2.045 2 D CA 0.000 54.006 54.000 0.011 0.000 0.868 2 D CB 0.000 40.806 40.800 0.009 0.000 0.688 3 T N 0.292 114.855 114.554 0.015 0.000 3.244 3 T HA 0.335 4.685 4.350 0.000 0.000 0.254 3 T C 0.195 174.914 174.700 0.030 0.000 1.024 3 T CA 0.779 62.890 62.100 0.019 0.000 0.920 3 T CB -0.967 67.911 68.868 0.017 0.000 1.042 3 T HN 0.394 nan 8.240 nan 0.000 0.572 4 T N -0.347 114.225 114.554 0.030 0.000 2.899 4 T HA 0.629 4.980 4.350 0.000 0.000 0.284 4 T C -0.266 174.471 174.700 0.061 0.000 1.004 4 T CA -0.625 61.497 62.100 0.036 0.000 1.043 4 T CB 1.495 70.371 68.868 0.013 0.000 1.013 4 T HN -0.022 nan 8.240 nan 0.000 0.518 5 V N 4.287 124.252 119.914 0.086 0.000 2.407 5 V HA 0.463 4.584 4.120 0.000 0.000 0.291 5 V C -2.009 174.161 176.094 0.127 0.000 1.018 5 V CA -1.662 60.728 62.300 0.149 0.000 0.842 5 V CB 1.256 33.213 31.823 0.223 0.000 0.996 5 V HN 0.907 nan 8.190 nan 0.000 0.426 6 P HA 0.351 nan 4.420 nan 0.000 0.276 6 P C -0.372 176.878 177.300 -0.083 0.000 1.252 6 P CA -0.240 62.765 63.100 -0.158 0.000 0.802 6 P CB 0.919 32.329 31.700 -0.483 0.000 1.035 7 T N 1.526 115.939 114.554 -0.234 0.000 2.799 7 T HA 0.508 4.858 4.350 0.000 0.000 0.286 7 T C -0.341 174.108 174.700 -0.420 0.000 0.973 7 T CA 0.125 62.145 62.100 -0.133 0.000 1.035 7 T CB -0.060 68.731 68.868 -0.127 0.000 0.932 7 T HN 0.144 nan 8.240 nan 0.000 0.469 8 F N 1.078 121.079 119.950 0.085 0.000 2.522 8 F HA 0.538 5.065 4.527 0.001 0.000 0.324 8 F C 0.780 176.576 175.800 -0.008 0.000 1.077 8 F CA -1.004 56.982 58.000 -0.024 0.000 0.944 8 F CB 1.769 40.678 39.000 -0.152 0.000 1.175 8 F HN 0.415 nan 8.300 nan 0.000 0.468 9 S N 2.747 118.540 115.700 0.154 0.000 2.475 9 S HA 0.215 4.686 4.470 0.000 0.000 0.281 9 S C 0.855 175.475 174.600 0.032 0.000 1.198 9 S CA -0.713 57.533 58.200 0.077 0.000 1.063 9 S CB 0.716 63.947 63.200 0.053 0.000 0.972 9 S HN 0.710 nan 8.310 nan 0.000 0.486 10 L N 6.456 127.683 121.223 0.007 0.000 2.042 10 L HA 0.040 4.380 4.340 0.000 0.000 0.210 10 L C 2.489 179.316 176.870 -0.073 0.000 1.076 10 L CA 2.652 57.460 54.840 -0.053 0.000 0.749 10 L CB -1.291 40.748 42.059 -0.032 0.000 0.893 10 L HN 0.889 nan 8.230 nan 0.000 0.432 11 A N -0.756 122.040 122.820 -0.040 0.000 1.908 11 A HA -0.262 4.058 4.320 0.000 0.000 0.218 11 A C 2.170 179.726 177.584 -0.047 0.000 1.181 11 A CA 2.040 54.053 52.037 -0.040 0.000 0.627 11 A CB -0.677 18.308 19.000 -0.025 0.000 0.818 11 A HN 0.646 nan 8.150 nan 0.000 0.445 12 E N -0.237 119.946 120.200 -0.028 0.000 2.106 12 E HA -0.105 4.246 4.350 0.000 0.000 0.192 12 E C 1.979 178.531 176.600 -0.079 0.000 0.984 12 E CA 0.983 57.366 56.400 -0.029 0.000 0.806 12 E CB -0.287 29.449 29.700 0.060 0.000 0.750 12 E HN 0.630 nan 8.360 nan 0.000 0.458 13 L N 0.885 122.026 121.223 -0.135 0.000 2.046 13 L HA -0.254 4.086 4.340 0.000 0.000 0.208 13 L C 2.527 179.288 176.870 -0.182 0.000 1.077 13 L CA 1.392 56.076 54.840 -0.260 0.000 0.747 13 L CB -0.440 41.302 42.059 -0.528 0.000 0.896 13 L HN 0.162 nan 8.230 nan 0.000 0.432 14 Q N -0.329 119.388 119.800 -0.138 0.000 2.124 14 Q HA -0.240 4.100 4.340 0.000 0.000 0.202 14 Q C 2.047 178.003 176.000 -0.074 0.000 0.977 14 Q CA 1.237 56.984 55.803 -0.093 0.000 0.850 14 Q CB -0.113 28.581 28.738 -0.072 0.000 0.901 14 Q HN 0.553 nan 8.270 nan 0.000 0.429 15 Q N -0.501 119.254 119.800 -0.074 0.000 2.541 15 Q HA -0.007 4.333 4.340 0.000 0.000 0.215 15 Q C 0.719 176.676 176.000 -0.073 0.000 0.977 15 Q CA 0.506 56.269 55.803 -0.066 0.000 0.934 15 Q CB 0.185 28.884 28.738 -0.066 0.000 0.988 15 Q HN 0.550 nan 8.270 nan 0.000 0.521 16 G N 0.661 109.412 108.800 -0.082 0.000 2.176 16 G HA2 -0.270 3.691 3.960 0.000 0.000 0.252 16 G HA3 -0.270 3.691 3.960 0.000 0.000 0.252 16 G C -0.092 174.749 174.900 -0.098 0.000 1.024 16 G CA -0.094 44.959 45.100 -0.078 0.000 0.755 16 G HN 0.240 nan 8.290 nan 0.000 0.507 17 L N -1.497 119.641 121.223 -0.142 0.000 2.421 17 L HA 0.540 4.881 4.340 0.000 0.000 0.263 17 L C 1.449 178.223 176.870 -0.160 0.000 1.122 17 L CA -0.708 53.976 54.840 -0.260 0.000 0.804 17 L CB 0.560 42.355 42.059 -0.439 0.000 1.150 17 L HN 0.453 nan 8.230 nan 0.000 0.457 18 H N -0.366 118.722 119.070 0.029 0.000 2.776 18 H HA -0.173 4.383 4.556 0.000 0.000 0.300 18 H C 0.946 176.319 175.328 0.075 0.000 1.161 18 H CA 0.116 56.215 56.048 0.085 0.000 1.147 18 H CB -0.768 29.096 29.762 0.172 0.000 1.366 18 H HN 0.584 nan 8.280 nan 0.000 0.397 19 Q N 0.199 120.067 119.800 0.114 0.000 2.119 19 Q HA -0.105 4.236 4.340 0.000 0.000 0.201 19 Q C 1.592 177.658 176.000 0.110 0.000 0.972 19 Q CA 1.510 57.369 55.803 0.093 0.000 0.847 19 Q CB 0.040 28.802 28.738 0.041 0.000 0.903 19 Q HN 0.615 nan 8.270 nan 0.000 0.433 20 D N 0.836 121.297 120.400 0.102 0.000 2.117 20 D HA -0.117 4.523 4.640 0.000 0.000 0.198 20 D C 1.772 178.136 176.300 0.108 0.000 0.982 20 D CA 0.924 54.973 54.000 0.082 0.000 0.828 20 D CB 0.042 40.884 40.800 0.069 0.000 0.967 20 D HN 0.253 nan 8.370 nan 0.000 0.464 21 E N -0.283 120.023 120.200 0.178 0.000 2.118 21 E HA -0.146 4.204 4.350 0.000 0.000 0.195 21 E C 1.684 178.454 176.600 0.284 0.000 0.992 21 E CA 0.527 57.072 56.400 0.242 0.000 0.804 21 E CB -0.262 29.628 29.700 0.316 0.000 0.741 21 E HN 0.255 nan 8.360 nan 0.000 0.458 22 F N 1.102 121.015 119.950 -0.062 0.000 2.163 22 F HA -0.005 4.522 4.527 0.000 0.000 0.297 22 F C 2.114 177.757 175.800 -0.262 0.000 1.094 22 F CA 1.277 58.987 58.000 -0.483 0.000 1.290 22 F CB 0.031 38.600 39.000 -0.719 0.000 1.017 22 F HN -0.181 nan 8.300 nan 0.000 0.483 23 R N 0.271 120.673 120.500 -0.164 0.000 2.075 23 R HA -0.164 4.176 4.340 0.000 0.000 0.232 23 R C 2.461 178.676 176.300 -0.140 0.000 1.126 23 R CA 1.733 57.715 56.100 -0.196 0.000 0.963 23 R CB -0.274 29.984 30.300 -0.070 0.000 0.858 23 R HN 0.384 nan 8.270 nan 0.000 0.435 24 R N -0.227 120.245 120.500 -0.048 0.000 2.092 24 R HA -0.106 4.234 4.340 0.000 0.000 0.231 24 R C 2.433 178.733 176.300 -0.001 0.000 1.119 24 R CA 1.659 57.754 56.100 -0.009 0.000 0.970 24 R CB -1.226 29.093 30.300 0.032 0.000 0.864 24 R HN 0.210 nan 8.270 nan 0.000 0.440 25 C N 0.962 120.275 119.300 0.022 0.000 2.429 25 C HA 0.057 4.517 4.460 0.000 0.000 0.277 25 C C 2.521 177.506 174.990 -0.009 0.000 1.262 25 C CA 0.534 59.596 59.018 0.074 0.000 1.733 25 C CB -1.024 26.871 27.740 0.259 0.000 2.010 25 C HN 0.651 nan 8.230 nan 0.000 0.483 26 L N 0.494 121.601 121.223 -0.194 0.000 2.012 26 L HA -0.154 4.187 4.340 0.000 0.000 0.210 26 L C 2.960 179.785 176.870 -0.075 0.000 1.073 26 L CA 2.285 57.009 54.840 -0.194 0.000 0.748 26 L CB -0.811 41.004 42.059 -0.407 0.000 0.891 26 L HN 0.370 nan 8.230 nan 0.000 0.431 27 R N -0.121 120.334 120.500 -0.076 0.000 2.073 27 R HA -0.128 4.213 4.340 0.000 0.000 0.229 27 R C 1.712 178.000 176.300 -0.020 0.000 1.120 27 R CA 1.633 57.708 56.100 -0.042 0.000 0.967 27 R CB 0.030 30.304 30.300 -0.043 0.000 0.862 27 R HN 0.300 nan 8.270 nan 0.000 0.436 28 D N -0.674 119.722 120.400 -0.008 0.000 2.301 28 D HA 0.007 4.647 4.640 0.000 0.000 0.206 28 D C 1.122 177.430 176.300 0.013 0.000 0.979 28 D CA 0.976 54.977 54.000 0.002 0.000 0.874 28 D CB 0.428 41.235 40.800 0.011 0.000 0.968 28 D HN 0.264 nan 8.370 nan 0.000 0.510 29 K N -1.165 119.259 120.400 0.040 0.000 2.412 29 K HA 0.258 4.578 4.320 0.000 0.000 0.201 29 K C 1.076 177.729 176.600 0.089 0.000 1.275 29 K CA 0.597 56.920 56.287 0.061 0.000 0.910 29 K CB 1.414 33.975 32.500 0.101 0.000 1.346 29 K HN -0.005 nan 8.250 nan 0.000 0.490 30 G N 2.765 111.639 108.800 0.123 0.000 2.160 30 G HA2 -0.235 3.725 3.960 0.000 0.000 0.251 30 G HA3 -0.235 3.725 3.960 0.000 0.000 0.251 30 G C -0.143 174.885 174.900 0.213 0.000 1.008 30 G CA 0.869 46.061 45.100 0.154 0.000 0.724 30 G HN 0.315 nan 8.290 nan 0.000 0.514 31 L N -2.643 118.734 121.223 0.257 0.000 2.518 31 L HA 0.975 5.315 4.340 0.000 0.000 0.257 31 L C -0.603 176.441 176.870 0.291 0.000 0.980 31 L CA -1.570 53.358 54.840 0.146 0.000 0.837 31 L CB 1.896 44.056 42.059 0.169 0.000 1.410 31 L HN 0.706 nan 8.230 nan 0.000 0.410 32 F N -0.736 119.236 119.950 0.036 0.000 2.807 32 F HA 0.653 5.180 4.527 0.000 0.000 0.316 32 F C -1.899 173.866 175.800 -0.058 0.000 1.162 32 F CA -1.231 56.832 58.000 0.106 0.000 0.910 32 F CB 0.732 39.986 39.000 0.423 0.000 1.314 32 F HN 0.461 nan 8.300 nan 0.000 0.454 33 Y N 1.214 121.642 120.300 0.213 0.000 2.376 33 Y HA 0.724 5.274 4.550 0.000 0.000 0.325 33 Y C -0.623 175.425 175.900 0.245 0.000 1.199 33 Y CA -0.907 57.236 58.100 0.073 0.000 1.206 33 Y CB 1.825 40.274 38.460 -0.019 0.000 1.229 33 Y HN 0.676 nan 8.280 nan 0.000 0.480 34 L N 2.692 124.089 121.223 0.291 0.000 2.409 34 L HA 0.603 4.944 4.340 0.000 0.000 0.272 34 L C -0.256 176.693 176.870 0.131 0.000 0.980 34 L CA -0.218 54.783 54.840 0.268 0.000 0.826 34 L CB 1.753 43.970 42.059 0.264 0.000 1.268 34 L HN 0.802 nan 8.230 nan 0.000 0.407 35 T N -0.851 113.764 114.554 0.101 0.000 2.938 35 T HA 0.537 4.887 4.350 0.000 0.000 0.285 35 T C -0.518 174.196 174.700 0.024 0.000 1.028 35 T CA -0.479 61.644 62.100 0.038 0.000 1.005 35 T CB 1.290 70.163 68.868 0.009 0.000 1.157 35 T HN 0.589 nan 8.240 nan 0.000 0.550 36 D N -0.516 119.884 120.400 0.002 0.000 2.699 36 D HA -0.143 4.498 4.640 0.000 0.000 0.239 36 D C 0.811 177.102 176.300 -0.016 0.000 1.136 36 D CA 0.988 54.983 54.000 -0.008 0.000 0.668 36 D CB -1.844 38.953 40.800 -0.005 0.000 1.060 36 D HN 0.945 nan 8.370 nan 0.000 0.429 37 C N -2.963 116.323 119.300 -0.022 0.000 3.512 37 C HA 0.713 5.174 4.460 0.000 0.000 0.276 37 C C 1.725 176.678 174.990 -0.062 0.000 1.592 37 C CA 0.555 59.549 59.018 -0.039 0.000 1.803 37 C CB 0.205 27.926 27.740 -0.032 0.000 2.996 37 C HN 0.843 nan 8.230 nan 0.000 0.590 38 G N 1.429 110.198 108.800 -0.052 0.000 2.176 38 G HA2 -0.163 3.798 3.960 0.000 0.000 0.232 38 G HA3 -0.163 3.798 3.960 0.000 0.000 0.232 38 G C -0.273 174.589 174.900 -0.063 0.000 0.986 38 G CA 0.307 45.372 45.100 -0.059 0.000 0.643 38 G HN 0.632 nan 8.290 nan 0.000 0.522 39 L N 0.465 121.653 121.223 -0.059 0.000 2.322 39 L HA 0.701 5.041 4.340 0.000 0.000 0.279 39 L C 1.274 178.136 176.870 -0.014 0.000 1.036 39 L CA 0.050 54.859 54.840 -0.051 0.000 0.807 39 L CB 1.706 43.724 42.059 -0.068 0.000 1.226 39 L HN 0.271 nan 8.230 nan 0.000 0.433 40 T N -1.094 113.465 114.554 0.007 0.000 3.422 40 T HA 0.114 4.465 4.350 0.000 0.000 0.192 40 T C 0.535 175.268 174.700 0.054 0.000 0.857 40 T CA 1.097 63.209 62.100 0.021 0.000 1.400 40 T CB 0.604 69.480 68.868 0.012 0.000 1.864 40 T HN 0.847 nan 8.240 nan 0.000 0.415 41 D N -2.070 118.369 120.400 0.065 0.000 2.946 41 D HA -0.072 4.569 4.640 0.000 0.000 0.680 41 D C 1.544 177.874 176.300 0.049 0.000 0.332 41 D CA 1.087 55.141 54.000 0.089 0.000 1.142 41 D CB -0.982 39.885 40.800 0.110 0.000 1.287 41 D HN 0.443 nan 8.370 nan 0.000 0.305 42 T N 1.085 115.655 114.554 0.027 0.000 2.529 42 T HA -0.165 4.185 4.350 0.000 0.000 0.261 42 T C 1.988 176.674 174.700 -0.023 0.000 1.110 42 T CA 3.565 65.665 62.100 -0.000 0.000 1.192 42 T CB -0.944 67.920 68.868 -0.006 0.000 0.864 42 T HN 0.470 nan 8.240 nan 0.000 0.407 43 E N 1.330 121.518 120.200 -0.020 0.000 2.187 43 E HA -0.169 4.181 4.350 0.000 0.000 0.199 43 E C 2.033 178.575 176.600 -0.097 0.000 1.004 43 E CA 1.625 57.997 56.400 -0.046 0.000 0.813 43 E CB -1.170 28.531 29.700 0.002 0.000 0.736 43 E HN 0.360 nan 8.360 nan 0.000 0.468 44 L N 0.715 121.930 121.223 -0.013 0.000 1.990 44 L HA -0.163 4.177 4.340 0.000 0.000 0.213 44 L C 2.466 179.225 176.870 -0.185 0.000 1.072 44 L CA 3.082 57.871 54.840 -0.084 0.000 0.755 44 L CB -0.837 41.275 42.059 0.087 0.000 0.889 44 L HN 0.412 nan 8.230 nan 0.000 0.432 45 K N -0.994 119.355 120.400 -0.086 0.000 2.059 45 K HA -0.246 4.074 4.320 0.000 0.000 0.212 45 K C 2.368 178.885 176.600 -0.138 0.000 1.050 45 K CA 1.999 58.242 56.287 -0.075 0.000 0.927 45 K CB -0.510 31.965 32.500 -0.042 0.000 0.714 45 K HN 0.501 nan 8.250 nan 0.000 0.447 46 S N -0.576 115.019 115.700 -0.176 0.000 2.368 46 S HA -0.098 4.372 4.470 0.000 0.000 0.224 46 S C 2.004 176.416 174.600 -0.314 0.000 1.029 46 S CA 1.215 59.296 58.200 -0.199 0.000 0.988 46 S CB -0.401 62.694 63.200 -0.174 0.000 0.838 46 S HN 0.465 nan 8.310 nan 0.000 0.462 47 A N 1.689 124.186 122.820 -0.540 0.000 1.930 47 A HA 0.012 4.332 4.320 0.000 0.000 0.217 47 A C 2.191 179.476 177.584 -0.498 0.000 1.175 47 A CA 1.493 53.016 52.037 -0.856 0.000 0.627 47 A CB -0.667 17.208 19.000 -1.875 0.000 0.815 47 A HN 0.577 nan 8.150 nan 0.000 0.443 48 K N -0.100 120.045 120.400 -0.425 0.000 1.965 48 K HA -0.204 4.116 4.320 0.000 0.000 0.214 48 K C 1.486 177.985 176.600 -0.169 0.000 1.046 48 K CA 1.849 57.992 56.287 -0.239 0.000 0.944 48 K CB -0.488 32.046 32.500 0.056 0.000 0.726 48 K HN 0.346 nan 8.250 nan 0.000 0.441 49 D N 1.235 121.571 120.400 -0.106 0.000 2.133 49 D HA -0.225 4.415 4.640 0.000 0.000 0.192 49 D C 1.944 178.185 176.300 -0.099 0.000 1.001 49 D CA 1.156 55.112 54.000 -0.073 0.000 0.844 49 D CB -0.331 40.441 40.800 -0.046 0.000 0.944 49 D HN 0.197 nan 8.370 nan 0.000 0.447 50 L N 0.410 121.558 121.223 -0.124 0.000 2.017 50 L HA -0.110 4.230 4.340 0.000 0.000 0.208 50 L C 2.290 179.090 176.870 -0.117 0.000 1.073 50 L CA 1.352 56.131 54.840 -0.103 0.000 0.745 50 L CB -0.473 41.498 42.059 -0.148 0.000 0.894 50 L HN -0.050 nan 8.230 nan 0.000 0.432 51 V N -0.605 119.155 119.914 -0.256 0.000 2.548 51 V HA -0.179 3.941 4.120 0.000 0.000 0.249 51 V C 2.330 178.049 176.094 -0.624 0.000 1.055 51 V CA 1.706 63.716 62.300 -0.484 0.000 1.065 51 V CB -0.200 31.100 31.823 -0.872 0.000 0.681 51 V HN 0.484 nan 8.190 nan 0.000 0.462 52 I N 0.212 120.518 120.570 -0.440 0.000 2.394 52 I HA -0.150 4.020 4.170 0.000 0.000 0.251 52 I C 2.224 178.192 176.117 -0.250 0.000 1.136 52 I CA 1.801 62.851 61.300 -0.417 0.000 1.425 52 I CB -0.345 37.486 38.000 -0.282 0.000 1.079 52 I HN 0.368 nan 8.210 nan 0.000 0.425 53 D N 0.835 121.168 120.400 -0.113 0.000 2.097 53 D HA -0.242 4.398 4.640 0.000 0.000 0.197 53 D C 2.030 178.338 176.300 0.013 0.000 0.984 53 D CA 1.278 55.289 54.000 0.018 0.000 0.826 53 D CB -0.128 40.734 40.800 0.104 0.000 0.973 53 D HN 0.253 nan 8.370 nan 0.000 0.460 54 F N 0.062 119.930 119.950 -0.136 0.000 2.095 54 F HA -0.217 4.311 4.527 0.000 0.000 0.298 54 F C 1.932 177.701 175.800 -0.052 0.000 1.104 54 F CA 1.347 59.265 58.000 -0.137 0.000 1.232 54 F CB -0.335 38.528 39.000 -0.229 0.000 0.987 54 F HN -0.092 nan 8.300 nan 0.000 0.475 55 F N 1.259 121.214 119.950 0.010 0.000 2.126 55 F HA -0.118 4.409 4.527 0.000 0.000 0.299 55 F C 2.866 178.605 175.800 -0.101 0.000 1.096 55 F CA 1.685 59.689 58.000 0.007 0.000 1.255 55 F CB -1.645 37.370 39.000 0.024 0.000 0.997 55 F HN 0.218 nan 8.300 nan 0.000 0.479 56 E N -0.898 119.288 120.200 -0.023 0.000 2.076 56 E HA -0.117 4.234 4.350 0.000 0.000 0.190 56 E C 1.530 177.908 176.600 -0.369 0.000 0.979 56 E CA 1.677 57.931 56.400 -0.244 0.000 0.807 56 E CB -1.058 28.320 29.700 -0.536 0.000 0.761 56 E HN 0.707 nan 8.360 nan 0.000 0.454 57 H N -1.846 117.188 119.070 -0.061 0.000 3.170 57 H HA 0.408 4.964 4.556 0.000 0.000 0.264 57 H C 1.291 176.504 175.328 -0.191 0.000 1.113 57 H CA -0.333 55.660 56.048 -0.091 0.000 1.194 57 H CB 1.312 31.046 29.762 -0.047 0.000 1.553 57 H HN 0.444 nan 8.280 nan 0.000 0.538 58 G N 1.590 110.209 108.800 -0.301 0.000 2.340 58 G HA2 0.153 4.113 3.960 0.000 0.000 0.245 58 G HA3 0.153 4.113 3.960 0.000 0.000 0.245 58 G C 0.314 174.950 174.900 -0.439 0.000 1.294 58 G CA -0.161 44.589 45.100 -0.585 0.000 0.896 58 G HN 0.338 nan 8.290 nan 0.000 0.522 59 S N 1.627 117.153 115.700 -0.289 0.000 2.549 59 S HA 0.090 4.560 4.470 0.000 0.000 0.279 59 S C 1.167 175.628 174.600 -0.231 0.000 1.321 59 S CA -0.135 57.948 58.200 -0.194 0.000 1.054 59 S CB 1.783 64.915 63.200 -0.112 0.000 0.899 59 S HN 0.673 nan 8.310 nan 0.000 0.497 60 E N 2.997 123.094 120.200 -0.173 0.000 2.147 60 E HA -0.208 4.142 4.350 0.000 0.000 0.199 60 E C 2.064 178.597 176.600 -0.112 0.000 1.005 60 E CA 2.002 58.315 56.400 -0.146 0.000 0.810 60 E CB -0.795 28.858 29.700 -0.079 0.000 0.736 60 E HN 0.878 nan 8.360 nan 0.000 0.460 61 A N 0.505 123.275 122.820 -0.082 0.000 1.877 61 A HA -0.186 4.135 4.320 0.000 0.000 0.216 61 A C 2.193 179.747 177.584 -0.049 0.000 1.186 61 A CA 1.670 53.675 52.037 -0.053 0.000 0.620 61 A CB -0.510 18.466 19.000 -0.039 0.000 0.822 61 A HN 0.199 nan 8.150 nan 0.000 0.443 62 E N -0.034 120.128 120.200 -0.063 0.000 2.358 62 E HA -0.068 4.282 4.350 0.000 0.000 0.195 62 E C 1.819 178.426 176.600 0.012 0.000 1.010 62 E CA 0.593 56.985 56.400 -0.015 0.000 0.856 62 E CB -0.079 29.635 29.700 0.023 0.000 0.795 62 E HN 0.653 nan 8.360 nan 0.000 0.504 63 K N 0.088 120.408 120.400 -0.134 0.000 2.057 63 K HA -0.074 4.246 4.320 0.000 0.000 0.206 63 K C 2.264 178.834 176.600 -0.050 0.000 1.050 63 K CA 0.836 56.996 56.287 -0.211 0.000 0.935 63 K CB -0.062 32.036 32.500 -0.669 0.000 0.715 63 K HN -0.030 nan 8.250 nan 0.000 0.439 64 R N 0.474 120.955 120.500 -0.031 0.000 2.103 64 R HA -0.160 4.181 4.340 0.000 0.000 0.242 64 R C 2.237 178.553 176.300 0.026 0.000 1.142 64 R CA 1.549 57.661 56.100 0.019 0.000 0.960 64 R CB -0.375 29.928 30.300 0.005 0.000 0.858 64 R HN 0.212 nan 8.270 nan 0.000 0.439 65 A N 0.349 123.177 122.820 0.012 0.000 2.172 65 A HA -0.053 4.267 4.320 0.000 0.000 0.216 65 A C 1.666 179.249 177.584 -0.002 0.000 1.154 65 A CA 1.262 53.302 52.037 0.004 0.000 0.701 65 A CB 0.086 19.084 19.000 -0.003 0.000 0.789 65 A HN 0.265 nan 8.150 nan 0.000 0.465 66 V N -3.903 116.022 119.914 0.018 0.000 3.070 66 V HA 0.314 4.434 4.120 0.000 0.000 0.345 66 V C 0.009 176.156 176.094 0.089 0.000 1.403 66 V CA -0.099 62.203 62.300 0.004 0.000 1.155 66 V CB -0.403 31.374 31.823 -0.075 0.000 1.140 66 V HN 0.106 nan 8.190 nan 0.000 0.505 67 T N 1.896 116.514 114.554 0.107 0.000 2.758 67 T HA 0.467 4.817 4.350 0.000 0.000 0.285 67 T C 0.431 175.161 174.700 0.050 0.000 0.981 67 T CA 0.044 62.229 62.100 0.141 0.000 0.965 67 T CB 1.376 70.369 68.868 0.209 0.000 0.927 67 T HN 0.473 nan 8.240 nan 0.000 0.448 68 S N 4.886 120.596 115.700 0.016 0.000 2.568 68 S HA 0.115 4.585 4.470 0.000 0.000 0.282 68 S C -0.800 173.800 174.600 0.001 0.000 1.338 68 S CA -0.999 57.195 58.200 -0.010 0.000 1.045 68 S CB 0.507 63.687 63.200 -0.034 0.000 0.873 68 S HN 0.606 nan 8.310 nan 0.000 0.516 69 P HA 0.059 nan 4.420 nan 0.000 0.229 69 P C 0.167 177.463 177.300 -0.005 0.000 1.160 69 P CA 0.592 63.691 63.100 -0.001 0.000 0.777 69 P CB 0.208 31.905 31.700 -0.005 0.000 0.814 70 V N 2.808 122.714 119.914 -0.012 0.000 2.555 70 V HA 0.401 4.521 4.120 0.000 0.000 0.302 70 V C -2.354 173.727 176.094 -0.022 0.000 1.038 70 V CA -2.599 59.692 62.300 -0.016 0.000 0.887 70 V CB 2.340 34.152 31.823 -0.017 0.000 0.991 70 V HN -0.100 nan 8.190 nan 0.000 0.434 71 P HA 0.181 nan 4.420 nan 0.000 0.214 71 P C 0.582 177.855 177.300 -0.045 0.000 1.826 71 P CA -0.126 62.953 63.100 -0.036 0.000 0.977 71 P CB 0.013 31.693 31.700 -0.033 0.000 1.930 72 T N -3.489 111.039 114.554 -0.044 0.000 3.081 72 T HA 0.065 4.415 4.350 0.000 0.000 0.255 72 T C 1.199 175.868 174.700 -0.053 0.000 1.113 72 T CA -0.069 62.005 62.100 -0.044 0.000 1.082 72 T CB -0.752 68.094 68.868 -0.037 0.000 0.939 72 T HN 0.157 nan 8.240 nan 0.000 0.506 73 M N 0.318 119.877 119.600 -0.068 0.000 2.393 73 M HA -0.241 4.239 4.480 0.000 0.000 0.201 73 M C 1.250 177.506 176.300 -0.074 0.000 0.403 73 M CA 0.588 55.841 55.300 -0.077 0.000 0.471 73 M CB -1.267 31.298 32.600 -0.058 0.000 1.669 73 M HN 0.381 nan 8.290 nan 0.000 0.864 74 R N 0.498 120.947 120.500 -0.086 0.000 2.128 74 R HA 0.148 4.488 4.340 0.000 0.000 0.211 74 R C 0.348 176.558 176.300 -0.150 0.000 1.067 74 R CA 0.723 56.765 56.100 -0.096 0.000 1.010 74 R CB 0.644 30.896 30.300 -0.079 0.000 0.922 74 R HN 0.247 nan 8.270 nan 0.000 0.457 75 R N -0.466 119.927 120.500 -0.179 0.000 2.651 75 R HA 0.376 4.716 4.340 0.000 0.000 0.278 75 R C -0.295 175.833 176.300 -0.286 0.000 1.010 75 R CA 0.149 56.091 56.100 -0.264 0.000 0.896 75 R CB 1.695 31.861 30.300 -0.224 0.000 1.211 75 R HN 0.426 nan 8.270 nan 0.000 0.456 76 G N 1.994 110.506 108.800 -0.481 0.000 2.584 76 G HA2 -0.295 3.665 3.960 0.000 0.000 0.229 76 G HA3 -0.295 3.665 3.960 0.000 0.000 0.229 76 G C -0.943 173.874 174.900 -0.140 0.000 1.320 76 G CA -0.139 44.780 45.100 -0.301 0.000 0.891 76 G HN 0.470 nan 8.290 nan 0.000 0.573 77 F N 1.760 121.712 119.950 0.003 0.000 2.384 77 F HA 0.677 5.205 4.527 0.000 0.000 0.338 77 F C 0.511 176.356 175.800 0.075 0.000 1.103 77 F CA 0.405 58.502 58.000 0.161 0.000 1.157 77 F CB 1.775 40.946 39.000 0.284 0.000 1.167 77 F HN 0.566 nan 8.300 nan 0.000 0.529 78 T N 4.457 118.591 114.554 -0.700 0.000 2.879 78 T HA 0.526 4.876 4.350 0.000 0.000 0.290 78 T C -0.162 173.865 174.700 -1.123 0.000 0.993 78 T CA -0.622 61.069 62.100 -0.682 0.000 0.975 78 T CB 1.358 70.024 68.868 -0.337 0.000 0.981 78 T HN 0.908 nan 8.240 nan 0.000 0.439 79 G N 1.351 109.659 108.800 -0.820 0.000 2.338 79 G HA2 0.661 4.621 3.960 0.000 0.000 0.298 79 G HA3 0.661 4.621 3.960 0.000 0.000 0.298 79 G C -0.031 174.735 174.900 -0.223 0.000 1.140 79 G CA -0.497 44.353 45.100 -0.417 0.000 0.860 79 G HN 0.927 nan 8.290 nan 0.000 0.470 99 M N 1.331 120.597 119.600 -0.557 0.000 2.575 99 M HA 0.739 5.219 4.480 0.000 0.000 0.284 99 M C -1.166 174.783 176.300 -0.584 0.000 1.253 99 M CA -0.617 54.297 55.300 -0.643 0.000 0.861 99 M CB 2.328 34.456 32.600 -0.786 0.000 1.733 99 M HN 0.900 nan 8.290 nan 0.000 0.462 100 C N 1.092 120.153 119.300 -0.399 0.000 2.898 100 C HA 0.790 5.250 4.460 0.000 0.000 0.304 100 C C -1.870 173.310 174.990 0.316 0.000 1.237 100 C CA -0.399 58.628 59.018 0.013 0.000 1.529 100 C CB 1.946 29.642 27.740 -0.074 0.000 2.021 100 C HN 0.856 nan 8.230 nan 0.000 0.474 101 Y N 2.731 123.267 120.300 0.392 0.000 2.373 101 Y HA 0.671 5.221 4.550 0.000 0.000 0.336 101 Y C -0.240 175.754 175.900 0.157 0.000 0.979 101 Y CA -0.076 58.152 58.100 0.214 0.000 1.080 101 Y CB 1.842 40.299 38.460 -0.005 0.000 1.190 101 Y HN 0.758 nan 8.280 nan 0.000 0.446 102 S N 6.548 121.844 115.700 -0.673 0.000 2.566 102 S HA 0.798 5.269 4.470 0.000 0.000 0.298 102 S C -0.970 173.334 174.600 -0.494 0.000 1.083 102 S CA -0.843 57.145 58.200 -0.354 0.000 0.978 102 S CB 1.751 64.833 63.200 -0.196 0.000 1.073 102 S HN 0.755 nan 8.310 nan 0.000 0.491 103 M N 0.825 120.346 119.600 -0.132 0.000 2.578 103 M HA 0.592 5.073 4.480 0.000 0.000 0.276 103 M C -0.254 175.961 176.300 -0.141 0.000 1.245 103 M CA -0.454 54.768 55.300 -0.130 0.000 0.871 103 M CB 2.565 35.268 32.600 0.172 0.000 1.722 103 M HN 0.897 nan 8.290 nan 0.000 0.473 104 G N -0.472 108.087 108.800 -0.403 0.000 3.058 104 G HA2 0.428 4.388 3.960 0.000 0.000 0.282 104 G HA3 0.428 4.388 3.960 0.000 0.000 0.282 104 G C 0.380 174.802 174.900 -0.796 0.000 1.248 104 G CA 0.274 45.078 45.100 -0.493 0.000 0.822 104 G HN 0.672 nan 8.290 nan 0.000 0.579 105 T N -2.503 111.819 114.554 -0.387 0.000 3.055 105 T HA 0.515 4.865 4.350 0.000 0.000 0.265 105 T C 0.815 175.444 174.700 -0.118 0.000 1.111 105 T CA 1.497 63.479 62.100 -0.197 0.000 1.118 105 T CB -0.028 68.857 68.868 0.028 0.000 0.909 105 T HN 1.620 nan 8.240 nan 0.000 0.501 106 A N 0.292 123.030 122.820 -0.135 0.000 2.602 106 A HA 0.568 4.888 4.320 0.000 0.000 0.290 106 A C -0.838 176.675 177.584 -0.118 0.000 1.114 106 A CA -0.283 51.707 52.037 -0.079 0.000 0.683 106 A CB 0.563 19.546 19.000 -0.029 0.000 1.281 106 A HN 0.119 nan 8.150 nan 0.000 0.416 107 D N 0.393 120.735 120.400 -0.096 0.000 2.772 107 D HA -0.126 4.514 4.640 0.000 0.000 0.233 107 D C -0.200 175.976 176.300 -0.205 0.000 1.143 107 D CA 1.070 54.998 54.000 -0.120 0.000 0.700 107 D CB -1.054 39.689 40.800 -0.096 0.000 1.076 107 D HN 0.563 nan 8.370 nan 0.000 0.430 108 N N 0.190 118.720 118.700 -0.284 0.000 2.424 108 N HA 0.384 5.125 4.740 0.000 0.000 0.257 108 N C 0.545 175.710 175.510 -0.575 0.000 1.250 108 N CA 0.019 52.745 53.050 -0.540 0.000 0.946 108 N CB 0.831 38.802 38.487 -0.860 0.000 1.175 108 N HN 0.202 nan 8.380 nan 0.000 0.477 109 L N 1.935 122.777 121.223 -0.634 0.000 2.345 109 L HA 0.458 4.798 4.340 0.000 0.000 0.274 109 L C -0.931 175.680 176.870 -0.431 0.000 0.999 109 L CA -0.387 54.200 54.840 -0.421 0.000 0.849 109 L CB 0.431 42.352 42.059 -0.230 0.000 1.220 109 L HN 0.320 nan 8.230 nan 0.000 0.422 110 F N 3.309 123.177 119.950 -0.137 0.000 2.467 110 F HA 0.398 4.925 4.527 0.000 0.000 0.336 110 F C -1.333 174.225 175.800 -0.402 0.000 1.123 110 F CA -1.708 56.112 58.000 -0.300 0.000 0.964 110 F CB 1.668 40.634 39.000 -0.058 0.000 1.136 110 F HN 0.326 nan 8.300 nan 0.000 0.447 111 P HA -0.139 nan 4.420 nan 0.000 0.216 111 P C 0.574 177.789 177.300 -0.141 0.000 1.150 111 P CA 1.152 64.008 63.100 -0.406 0.000 0.837 111 P CB 0.165 31.413 31.700 -0.754 0.000 0.786 112 S N -3.017 112.636 115.700 -0.079 0.000 3.245 112 S HA -0.097 4.373 4.470 0.000 0.000 0.631 112 S C 1.220 175.844 174.600 0.039 0.000 2.821 112 S CA 2.127 60.352 58.200 0.041 0.000 3.266 112 S CB -1.544 61.680 63.200 0.040 0.000 0.314 112 S HN 0.725 nan 8.310 nan 0.000 1.621 113 G N 0.671 109.486 108.800 0.025 0.000 2.687 113 G HA2 -0.334 3.626 3.960 0.000 0.000 0.303 113 G HA3 -0.334 3.626 3.960 0.000 0.000 0.303 113 G C 0.290 175.201 174.900 0.017 0.000 1.209 113 G CA 1.309 46.422 45.100 0.021 0.000 0.968 113 G HN 0.993 nan 8.290 nan 0.000 0.549 114 D N -0.319 120.100 120.400 0.032 0.000 2.379 114 D HA 0.340 4.980 4.640 0.000 0.000 0.208 114 D C 1.848 178.153 176.300 0.009 0.000 1.065 114 D CA 0.392 54.394 54.000 0.004 0.000 0.848 114 D CB 0.030 40.824 40.800 -0.009 0.000 0.949 114 D HN 0.214 nan 8.370 nan 0.000 0.509 115 F N 1.943 121.836 119.950 -0.096 0.000 2.065 115 F HA -0.189 4.338 4.527 0.000 0.000 0.298 115 F C 2.203 177.920 175.800 -0.139 0.000 1.112 115 F CA 2.007 59.949 58.000 -0.097 0.000 1.212 115 F CB -0.099 38.787 39.000 -0.189 0.000 0.975 115 F HN -0.030 nan 8.300 nan 0.000 0.476 116 E N -0.196 119.970 120.200 -0.056 0.000 2.118 116 E HA -0.260 4.090 4.350 0.000 0.000 0.195 116 E C 2.511 178.887 176.600 -0.374 0.000 0.992 116 E CA 1.157 57.141 56.400 -0.693 0.000 0.804 116 E CB -0.259 28.944 29.700 -0.828 0.000 0.741 116 E HN 0.298 nan 8.360 nan 0.000 0.458 117 R N 0.334 120.723 120.500 -0.186 0.000 2.061 117 R HA -0.078 4.262 4.340 0.000 0.000 0.230 117 R C 2.474 178.715 176.300 -0.098 0.000 1.140 117 R CA 1.566 57.597 56.100 -0.115 0.000 0.940 117 R CB -0.385 29.867 30.300 -0.080 0.000 0.839 117 R HN 0.328 nan 8.270 nan 0.000 0.429 118 I N -0.941 119.552 120.570 -0.127 0.000 2.226 118 I HA -0.280 3.890 4.170 0.000 0.000 0.245 118 I C 1.967 177.938 176.117 -0.244 0.000 1.100 118 I CA 1.289 62.471 61.300 -0.195 0.000 1.374 118 I CB -0.302 37.536 38.000 -0.270 0.000 1.057 118 I HN 0.280 nan 8.210 nan 0.000 0.413 119 W N 0.616 121.759 121.300 -0.263 0.000 2.476 119 W HA -0.098 4.562 4.660 0.000 0.000 0.281 119 W C 2.768 179.402 176.519 0.192 0.000 1.230 119 W CA 1.046 58.361 57.345 -0.050 0.000 1.287 119 W CB -0.734 28.654 29.460 -0.120 0.000 1.108 119 W HN -0.063 nan 8.180 nan 0.000 0.567 120 T N -0.124 114.579 114.554 0.247 0.000 2.746 120 T HA -0.278 4.072 4.350 0.000 0.000 0.267 120 T C 1.693 176.527 174.700 0.223 0.000 1.039 120 T CA 1.872 64.120 62.100 0.247 0.000 1.142 120 T CB -0.219 68.696 68.868 0.078 0.000 0.866 120 T HN 0.019 nan 8.240 nan 0.000 0.444 121 Q N -0.128 119.733 119.800 0.102 0.000 2.050 121 Q HA -0.127 4.214 4.340 0.000 0.000 0.202 121 Q C 1.902 177.939 176.000 0.061 0.000 0.980 121 Q CA 1.677 57.517 55.803 0.061 0.000 0.840 121 Q CB -0.565 28.170 28.738 -0.005 0.000 0.898 121 Q HN 0.700 nan 8.270 nan 0.000 0.424 122 Y N -0.422 119.806 120.300 -0.120 0.000 2.200 122 Y HA -0.201 4.349 4.550 0.000 0.000 0.290 122 Y C 1.835 177.717 175.900 -0.029 0.000 1.137 122 Y CA 1.715 59.695 58.100 -0.199 0.000 1.163 122 Y CB -0.557 37.579 38.460 -0.540 0.000 0.988 122 Y HN 0.272 nan 8.280 nan 0.000 0.518 123 F N 1.073 121.050 119.950 0.046 0.000 2.102 123 F HA -0.220 4.307 4.527 0.000 0.000 0.298 123 F C 2.028 177.874 175.800 0.076 0.000 1.105 123 F CA 2.285 60.365 58.000 0.133 0.000 1.239 123 F CB -0.469 38.729 39.000 0.330 0.000 0.991 123 F HN 0.033 nan 8.300 nan 0.000 0.474 124 D N -0.143 120.402 120.400 0.241 0.000 2.144 124 D HA -0.118 4.522 4.640 0.000 0.000 0.200 124 D C 2.413 178.680 176.300 -0.055 0.000 0.978 124 D CA 0.994 55.105 54.000 0.185 0.000 0.833 124 D CB -0.281 40.630 40.800 0.186 0.000 0.961 124 D HN 0.313 nan 8.370 nan 0.000 0.470 125 R N 0.318 120.735 120.500 -0.138 0.000 2.092 125 R HA -0.025 4.315 4.340 0.000 0.000 0.231 125 R C 2.251 178.346 176.300 -0.341 0.000 1.119 125 R CA 0.702 56.684 56.100 -0.198 0.000 0.970 125 R CB -0.203 29.994 30.300 -0.171 0.000 0.864 125 R HN 0.367 nan 8.270 nan 0.000 0.440 126 Q N -0.614 118.859 119.800 -0.544 0.000 2.167 126 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 126 Q C 1.735 177.087 176.000 -1.080 0.000 0.970 126 Q CA 1.163 56.449 55.803 -0.862 0.000 0.855 126 Q CB -0.084 27.968 28.738 -1.143 0.000 0.911 126 Q HN 0.282 nan 8.270 nan 0.000 0.438 127 Y N 1.159 120.857 120.300 -1.004 0.000 2.263 127 Y HA -0.147 4.403 4.550 -0.000 0.000 0.292 127 Y C 2.171 177.886 175.900 -0.308 0.000 1.130 127 Y CA 1.371 59.102 58.100 -0.615 0.000 1.179 127 Y CB -0.441 37.861 38.460 -0.263 0.000 0.998 127 Y HN -0.011 nan 8.280 nan 0.000 0.532 128 T N 0.688 115.088 114.554 -0.256 0.000 2.708 128 T HA -0.192 4.158 4.350 0.000 0.000 0.266 128 T C 2.171 176.749 174.700 -0.204 0.000 1.037 128 T CA 1.742 63.698 62.100 -0.239 0.000 1.146 128 T CB -0.760 68.009 68.868 -0.166 0.000 0.865 128 T HN 0.418 nan 8.240 nan 0.000 0.435 129 A N 1.288 123.971 122.820 -0.227 0.000 1.902 129 A HA -0.089 4.231 4.320 0.000 0.000 0.217 129 A C 2.624 180.123 177.584 -0.142 0.000 1.181 129 A CA 1.978 53.907 52.037 -0.180 0.000 0.623 129 A CB -0.878 18.000 19.000 -0.205 0.000 0.818 129 A HN 0.443 nan 8.150 nan 0.000 0.443 130 S N -0.351 115.232 115.700 -0.196 0.000 2.348 130 S HA -0.173 4.297 4.470 0.000 0.000 0.221 130 S C 2.085 176.689 174.600 0.007 0.000 1.033 130 S CA 1.583 59.745 58.200 -0.062 0.000 1.010 130 S CB -0.329 62.868 63.200 -0.005 0.000 0.891 130 S HN 0.614 nan 8.310 nan 0.000 0.442 131 R N 1.150 121.622 120.500 -0.048 0.000 2.081 131 R HA 0.002 4.343 4.340 0.000 0.000 0.235 131 R C 2.496 178.779 176.300 -0.028 0.000 1.131 131 R CA 1.322 57.387 56.100 -0.057 0.000 0.960 131 R CB -0.443 29.735 30.300 -0.203 0.000 0.856 131 R HN 0.415 nan 8.270 nan 0.000 0.436 132 A N 0.182 122.972 122.820 -0.050 0.000 1.929 132 A HA -0.060 4.260 4.320 0.000 0.000 0.216 132 A C 2.222 179.813 177.584 0.011 0.000 1.176 132 A CA 0.987 53.006 52.037 -0.031 0.000 0.628 132 A CB -0.426 18.542 19.000 -0.054 0.000 0.816 132 A HN 0.202 nan 8.150 nan 0.000 0.444 133 V N -0.250 119.686 119.914 0.037 0.000 2.453 133 V HA -0.083 4.037 4.120 0.000 0.000 0.247 133 V C 2.725 178.922 176.094 0.172 0.000 1.048 133 V CA 1.982 64.350 62.300 0.114 0.000 1.049 133 V CB -0.506 31.439 31.823 0.203 0.000 0.672 133 V HN 0.562 nan 8.190 nan 0.000 0.457 134 A N -0.263 122.644 122.820 0.146 0.000 1.933 134 A HA -0.219 4.101 4.320 0.000 0.000 0.218 134 A C 2.359 180.040 177.584 0.161 0.000 1.175 134 A CA 1.857 53.999 52.037 0.176 0.000 0.628 134 A CB -0.628 18.469 19.000 0.161 0.000 0.814 134 A HN 0.543 nan 8.150 nan 0.000 0.444 135 R N -0.577 119.991 120.500 0.112 0.000 2.081 135 R HA -0.130 4.210 4.340 0.000 0.000 0.235 135 R C 1.850 178.200 176.300 0.084 0.000 1.131 135 R CA 1.480 57.633 56.100 0.089 0.000 0.960 135 R CB -0.101 30.226 30.300 0.045 0.000 0.856 135 R HN 0.445 nan 8.270 nan 0.000 0.436 136 E N -0.068 120.181 120.200 0.082 0.000 2.152 136 E HA -0.110 4.241 4.350 0.000 0.000 0.192 136 E C 2.040 178.788 176.600 0.247 0.000 0.983 136 E CA 0.752 57.204 56.400 0.087 0.000 0.818 136 E CB -0.125 29.540 29.700 -0.057 0.000 0.758 136 E HN 0.157 nan 8.360 nan 0.000 0.467 137 V N 1.519 121.601 119.914 0.280 0.000 2.332 137 V HA -0.249 3.872 4.120 0.000 0.000 0.248 137 V C 2.479 178.631 176.094 0.096 0.000 1.055 137 V CA 1.417 63.831 62.300 0.190 0.000 1.038 137 V CB -0.497 31.425 31.823 0.164 0.000 0.651 137 V HN 0.205 nan 8.190 nan 0.000 0.450 138 L N -0.724 120.557 121.223 0.098 0.000 2.056 138 L HA -0.148 4.192 4.340 0.000 0.000 0.207 138 L C 2.737 179.631 176.870 0.042 0.000 1.078 138 L CA 1.693 56.563 54.840 0.050 0.000 0.749 138 L CB -0.576 41.517 42.059 0.056 0.000 0.901 138 L HN 0.222 nan 8.230 nan 0.000 0.433 139 R N 0.229 120.764 120.500 0.058 0.000 2.081 139 R HA -0.156 4.184 4.340 0.000 0.000 0.235 139 R C 2.334 178.660 176.300 0.044 0.000 1.131 139 R CA 1.400 57.525 56.100 0.042 0.000 0.960 139 R CB -0.231 30.090 30.300 0.034 0.000 0.856 139 R HN 0.338 nan 8.270 nan 0.000 0.436 140 A N -0.004 122.865 122.820 0.080 0.000 1.972 140 A HA -0.142 4.178 4.320 0.000 0.000 0.219 140 A C 1.967 179.560 177.584 0.016 0.000 1.169 140 A CA 1.988 54.072 52.037 0.078 0.000 0.635 140 A CB -0.580 18.524 19.000 0.173 0.000 0.810 140 A HN 0.602 nan 8.150 nan 0.000 0.446 141 T N -4.507 110.047 114.554 -0.000 0.000 3.086 141 T HA 0.412 4.762 4.350 0.000 0.000 0.250 141 T C 1.227 175.922 174.700 -0.009 0.000 1.074 141 T CA 0.943 63.032 62.100 -0.019 0.000 0.988 141 T CB -0.010 68.840 68.868 -0.031 0.000 0.988 141 T HN 1.685 nan 8.240 nan 0.000 0.530 142 G N 1.508 110.309 108.800 0.000 0.000 2.246 142 G HA2 -0.225 3.736 3.960 0.000 0.000 0.273 142 G HA3 -0.225 3.736 3.960 0.000 0.000 0.273 142 G C -0.024 174.872 174.900 -0.005 0.000 1.055 142 G CA 0.183 45.282 45.100 -0.000 0.000 0.851 142 G HN 0.671 nan 8.290 nan 0.000 0.500 143 T N 0.101 114.650 114.554 -0.009 0.000 2.767 143 T HA 0.508 4.858 4.350 0.000 0.000 0.284 143 T C -0.061 174.623 174.700 -0.026 0.000 0.973 143 T CA -0.158 61.928 62.100 -0.023 0.000 0.996 143 T CB 1.879 70.723 68.868 -0.041 0.000 0.927 143 T HN 0.422 nan 8.240 nan 0.000 0.456 144 E N 4.556 124.742 120.200 -0.024 0.000 2.101 144 E HA 0.414 4.764 4.350 0.000 0.000 0.260 144 E C -2.542 174.038 176.600 -0.032 0.000 0.897 144 E CA -2.168 54.221 56.400 -0.017 0.000 0.744 144 E CB 0.553 30.253 29.700 -0.000 0.000 1.140 144 E HN 0.240 nan 8.360 nan 0.000 0.419 145 P HA 0.040 nan 4.420 nan 0.000 0.269 145 P C -0.666 176.656 177.300 0.036 0.000 1.209 145 P CA -0.283 62.779 63.100 -0.063 0.000 0.776 145 P CB 0.492 32.066 31.700 -0.211 0.000 0.876 146 D N 1.872 122.305 120.400 0.056 0.000 2.581 146 D HA 0.061 4.701 4.640 0.000 0.000 0.238 146 D C 1.449 177.807 176.300 0.098 0.000 1.145 146 D CA 2.076 56.105 54.000 0.048 0.000 0.866 146 D CB -0.300 40.501 40.800 0.001 0.000 1.151 146 D HN 0.670 nan 8.370 nan 0.000 0.500 147 G N 2.079 110.926 108.800 0.079 0.000 2.176 147 G HA2 0.040 4.000 3.960 0.000 0.000 0.253 147 G HA3 0.040 4.000 3.960 0.000 0.000 0.253 147 G C 0.727 175.692 174.900 0.109 0.000 0.979 147 G CA 0.292 45.451 45.100 0.099 0.000 0.641 147 G HN 1.649 nan 8.290 nan 0.000 0.530 148 G N -2.539 106.322 108.800 0.101 0.000 2.629 148 G HA2 0.201 4.161 3.960 0.000 0.000 0.686 148 G HA3 0.201 4.161 3.960 0.000 0.000 0.686 148 G C 0.648 175.626 174.900 0.129 0.000 1.232 148 G CA 0.065 45.221 45.100 0.092 0.000 0.803 148 G HN 1.264 nan 8.290 nan 0.000 0.638 149 V N 0.891 120.869 119.914 0.107 0.000 2.332 149 V HA -0.165 3.956 4.120 0.000 0.000 0.248 149 V C 2.694 178.898 176.094 0.183 0.000 1.055 149 V CA 2.778 65.168 62.300 0.149 0.000 1.038 149 V CB -0.421 31.461 31.823 0.099 0.000 0.651 149 V HN 0.760 nan 8.190 nan 0.000 0.450 150 E N 0.213 120.488 120.200 0.125 0.000 2.107 150 E HA -0.087 4.263 4.350 0.000 0.000 0.191 150 E C 2.340 179.009 176.600 0.115 0.000 0.982 150 E CA 1.382 57.842 56.400 0.100 0.000 0.809 150 E CB -0.460 29.278 29.700 0.064 0.000 0.756 150 E HN 0.578 nan 8.360 nan 0.000 0.459 151 A N 0.631 123.535 122.820 0.141 0.000 2.015 151 A HA -0.127 4.193 4.320 0.000 0.000 0.219 151 A C 1.970 179.672 177.584 0.197 0.000 1.163 151 A CA 0.728 52.854 52.037 0.149 0.000 0.646 151 A CB -0.634 18.455 19.000 0.149 0.000 0.806 151 A HN 0.247 nan 8.150 nan 0.000 0.448 152 F N 0.431 120.431 119.950 0.084 0.000 2.146 152 F HA -0.033 4.494 4.527 -0.000 0.000 0.298 152 F C 1.657 177.474 175.800 0.029 0.000 1.096 152 F CA 1.505 59.541 58.000 0.060 0.000 1.275 152 F CB -0.089 38.938 39.000 0.046 0.000 1.008 152 F HN 0.123 nan 8.300 nan 0.000 0.480 153 L N -0.555 120.654 121.223 -0.023 0.000 2.446 153 L HA 0.029 4.369 4.340 0.000 0.000 0.219 153 L C 0.218 177.078 176.870 -0.017 0.000 1.116 153 L CA 0.257 55.041 54.840 -0.093 0.000 0.844 153 L CB -0.464 41.602 42.059 0.013 0.000 0.970 153 L HN -0.051 nan 8.230 nan 0.000 0.457 154 D N 0.847 121.265 120.400 0.030 0.000 2.483 154 D HA 0.167 4.807 4.640 0.000 0.000 0.220 154 D C 0.106 176.473 176.300 0.110 0.000 1.173 154 D CA -0.150 53.908 54.000 0.096 0.000 0.964 154 D CB 0.219 41.068 40.800 0.083 0.000 1.046 154 D HN 0.258 nan 8.370 nan 0.000 0.517 155 C N 1.499 120.897 119.300 0.164 0.000 4.197 155 C HA 0.633 5.093 4.460 0.000 0.000 0.295 155 C C -0.127 174.873 174.990 0.018 0.000 4.338 155 C CA -0.611 58.427 59.018 0.033 0.000 1.690 155 C CB 1.186 28.852 27.740 -0.123 0.000 5.072 155 C HN 0.321 nan 8.230 nan 0.000 0.532 156 E N 1.971 122.112 120.200 -0.099 0.000 3.651 156 E HA 0.385 4.735 4.350 0.000 0.000 0.220 156 E C -2.627 173.781 176.600 -0.321 0.000 1.222 156 E CA -1.239 55.048 56.400 -0.189 0.000 1.114 156 E CB 0.849 30.433 29.700 -0.193 0.000 1.278 156 E HN 0.556 nan 8.360 nan 0.000 0.412 157 P HA 0.230 nan 4.420 nan 0.000 0.274 157 P C -0.351 176.716 177.300 -0.388 0.000 1.246 157 P CA -0.661 62.166 63.100 -0.454 0.000 0.795 157 P CB 1.314 32.610 31.700 -0.675 0.000 1.006 158 L N 1.981 122.930 121.223 -0.456 0.000 2.470 158 L HA 0.527 4.867 4.340 0.000 0.000 0.268 158 L C -1.723 175.012 176.870 -0.225 0.000 0.964 158 L CA -0.915 53.803 54.840 -0.204 0.000 0.839 158 L CB 1.794 43.803 42.059 -0.084 0.000 1.276 158 L HN 0.145 nan 8.230 nan 0.000 0.403 159 L N 5.122 126.354 121.223 0.015 0.000 2.313 159 L HA 0.692 5.032 4.340 0.000 0.000 0.283 159 L C -0.926 176.097 176.870 0.254 0.000 1.013 159 L CA -0.035 54.918 54.840 0.189 0.000 0.816 159 L CB 1.159 43.567 42.059 0.582 0.000 1.236 159 L HN 0.674 nan 8.230 nan 0.000 0.419 160 R N 4.713 125.364 120.500 0.251 0.000 2.561 160 R HA 0.464 4.804 4.340 0.000 0.000 0.297 160 R C -1.794 174.749 176.300 0.405 0.000 0.969 160 R CA -0.662 55.603 56.100 0.274 0.000 0.879 160 R CB 2.207 32.622 30.300 0.191 0.000 1.178 160 R HN 0.564 nan 8.270 nan 0.000 0.445 161 F N 3.209 123.374 119.950 0.360 0.000 2.460 161 F HA 0.467 4.994 4.527 0.000 0.000 0.341 161 F C -0.390 175.648 175.800 0.396 0.000 1.130 161 F CA -0.612 57.654 58.000 0.442 0.000 0.962 161 F CB 1.031 40.423 39.000 0.654 0.000 1.171 161 F HN 0.287 nan 8.300 nan 0.000 0.436 162 R N 3.851 124.474 120.500 0.205 0.000 2.787 162 R HA 0.524 4.864 4.340 0.000 0.000 0.271 162 R C -1.941 174.441 176.300 0.136 0.000 0.993 162 R CA -1.113 55.057 56.100 0.117 0.000 0.993 162 R CB 2.292 32.543 30.300 -0.082 0.000 1.155 162 R HN 0.627 nan 8.270 nan 0.000 0.486 163 Y N 1.410 121.493 120.300 -0.362 0.000 2.470 163 Y HA 0.466 5.016 4.550 0.000 0.000 0.341 163 Y C -1.742 173.772 175.900 -0.643 0.000 1.021 163 Y CA -1.302 56.682 58.100 -0.195 0.000 1.025 163 Y CB 1.050 39.568 38.460 0.097 0.000 1.266 163 Y HN 0.464 nan 8.280 nan 0.000 0.448 182 P HA 0.420 nan 4.420 nan 0.000 0.268 182 P C -0.620 176.677 177.300 -0.005 0.000 1.204 182 P CA 0.443 63.472 63.100 -0.118 0.000 0.768 182 P CB 0.289 31.956 31.700 -0.055 0.000 0.842 183 H N 0.884 119.895 119.070 -0.099 0.000 2.946 183 H HA 0.487 5.043 4.556 0.000 0.000 0.365 183 H C -1.068 174.110 175.328 -0.251 0.000 1.197 183 H CA -0.929 55.024 56.048 -0.160 0.000 1.131 183 H CB 1.031 30.686 29.762 -0.180 0.000 1.849 183 H HN 0.436 nan 8.280 nan 0.000 0.555 184 Y N -0.496 119.758 120.300 -0.077 0.000 2.567 184 Y HA 0.524 5.074 4.550 0.000 0.000 0.333 184 Y C -0.915 175.101 175.900 0.194 0.000 1.106 184 Y CA -1.306 56.764 58.100 -0.050 0.000 1.157 184 Y CB 0.745 39.222 38.460 0.028 0.000 1.277 184 Y HN 0.394 nan 8.280 nan 0.000 0.490 185 D N 1.362 122.006 120.400 0.407 0.000 2.225 185 D HA 0.324 4.964 4.640 0.000 0.000 0.249 185 D C 0.074 176.589 176.300 0.358 0.000 1.052 185 D CA -0.311 53.921 54.000 0.386 0.000 0.909 185 D CB 1.661 42.781 40.800 0.534 0.000 1.186 185 D HN 0.699 nan 8.370 nan 0.000 0.431 186 L N 1.050 122.420 121.223 0.244 0.000 2.783 186 L HA 0.133 4.473 4.340 0.000 0.000 0.236 186 L C 0.718 177.781 176.870 0.321 0.000 1.225 186 L CA -0.175 54.863 54.840 0.329 0.000 1.026 186 L CB -0.533 41.665 42.059 0.232 0.000 1.314 186 L HN 0.250 nan 8.230 nan 0.000 0.489 187 S N -1.286 114.587 115.700 0.289 0.000 2.707 187 S HA 0.316 4.786 4.470 0.000 0.000 0.276 187 S C 0.768 175.500 174.600 0.221 0.000 1.179 187 S CA -0.688 57.648 58.200 0.227 0.000 0.992 187 S CB 1.752 65.136 63.200 0.307 0.000 1.030 187 S HN 0.135 nan 8.310 nan 0.000 0.554 188 M N 1.264 120.946 119.600 0.137 0.000 2.073 188 M HA 0.152 4.632 4.480 0.000 0.000 0.259 188 M C 0.288 176.708 176.300 0.200 0.000 1.079 188 M CA 1.825 57.221 55.300 0.159 0.000 1.131 188 M CB -0.652 31.991 32.600 0.072 0.000 1.316 188 M HN 0.807 nan 8.290 nan 0.000 0.415 189 V N -3.305 116.724 119.914 0.191 0.000 3.040 189 V HA 0.741 4.861 4.120 0.000 0.000 0.312 189 V C -0.691 175.532 176.094 0.214 0.000 1.115 189 V CA -0.719 61.696 62.300 0.191 0.000 0.998 189 V CB 1.499 33.411 31.823 0.148 0.000 1.042 189 V HN 0.224 nan 8.190 nan 0.000 0.433 190 T N 3.585 118.250 114.554 0.185 0.000 2.824 190 T HA 0.736 5.086 4.350 0.000 0.000 0.282 190 T C -0.915 173.772 174.700 -0.020 0.000 0.993 190 T CA -0.216 61.972 62.100 0.146 0.000 0.967 190 T CB 1.269 70.282 68.868 0.241 0.000 0.960 190 T HN 0.585 nan 8.240 nan 0.000 0.441 191 L N 3.847 125.060 121.223 -0.016 0.000 2.295 191 L HA 0.647 4.987 4.340 0.000 0.000 0.285 191 L C -0.718 176.073 176.870 -0.132 0.000 1.035 191 L CA -0.304 54.461 54.840 -0.126 0.000 0.806 191 L CB 1.252 43.233 42.059 -0.131 0.000 1.214 191 L HN 0.585 nan 8.230 nan 0.000 0.426 192 I N 2.719 123.164 120.570 -0.208 0.000 2.468 192 I HA 0.343 4.513 4.170 0.000 0.000 0.285 192 I C -0.294 175.773 176.117 -0.083 0.000 1.039 192 I CA -0.317 60.896 61.300 -0.145 0.000 1.074 192 I CB 1.558 39.423 38.000 -0.225 0.000 1.228 192 I HN 0.484 nan 8.210 nan 0.000 0.436 193 Q N 4.870 124.678 119.800 0.013 0.000 2.235 193 Q HA 0.479 4.819 4.340 0.000 0.000 0.250 193 Q C -0.764 175.296 176.000 0.100 0.000 0.909 193 Q CA -0.649 55.201 55.803 0.079 0.000 0.910 193 Q CB 2.409 31.243 28.738 0.160 0.000 1.223 193 Q HN 0.544 nan 8.270 nan 0.000 0.432 194 Q N 1.166 121.056 119.800 0.149 0.000 2.340 194 Q HA 0.404 4.744 4.340 0.000 0.000 0.268 194 Q C -1.206 174.850 176.000 0.093 0.000 1.031 194 Q CA -0.408 55.482 55.803 0.144 0.000 0.804 194 Q CB 1.658 30.517 28.738 0.202 0.000 1.286 194 Q HN 0.684 nan 8.270 nan 0.000 0.448 205 Q N 2.546 122.318 119.800 -0.046 0.000 2.394 205 Q HA 0.961 5.301 4.340 0.000 0.000 0.273 205 Q C -1.266 174.811 176.000 0.129 0.000 1.089 205 Q CA -0.734 55.074 55.803 0.009 0.000 0.812 205 Q CB 2.697 31.372 28.738 -0.104 0.000 1.353 205 Q HN 0.852 nan 8.270 nan 0.000 0.438 206 A N 1.402 124.324 122.820 0.169 0.000 2.515 206 A HA 0.418 4.738 4.320 0.000 0.000 0.296 206 A C -1.175 176.283 177.584 -0.210 0.000 1.094 206 A CA -0.641 51.443 52.037 0.078 0.000 0.718 206 A CB 1.804 20.858 19.000 0.090 0.000 1.307 206 A HN 0.633 nan 8.150 nan 0.000 0.408 207 E N 1.289 121.134 120.200 -0.593 0.000 2.217 207 E HA 0.416 4.766 4.350 0.000 0.000 0.279 207 E C -1.233 175.191 176.600 -0.294 0.000 1.068 207 E CA 0.225 56.173 56.400 -0.753 0.000 0.882 207 E CB 0.546 29.628 29.700 -1.030 0.000 1.039 207 E HN 0.373 nan 8.360 nan 0.000 0.418 208 V N 2.750 122.545 119.914 -0.198 0.000 2.656 208 V HA 0.369 4.489 4.120 0.000 0.000 0.307 208 V C 0.967 177.019 176.094 -0.071 0.000 1.051 208 V CA -0.392 61.856 62.300 -0.086 0.000 0.893 208 V CB 1.707 33.518 31.823 -0.020 0.000 0.999 208 V HN 0.862 nan 8.190 nan 0.000 0.426 209 G N 2.762 111.533 108.800 -0.048 0.000 2.449 209 G HA2 0.050 4.011 3.960 0.000 0.000 0.304 209 G HA3 0.050 4.011 3.960 0.000 0.000 0.304 209 G C 1.195 176.071 174.900 -0.040 0.000 0.962 209 G CA 1.093 46.173 45.100 -0.034 0.000 0.943 209 G HN 2.478 nan 8.290 nan 0.000 0.514 210 G N -3.005 105.752 108.800 -0.072 0.000 2.141 210 G HA2 0.296 4.256 3.960 0.000 0.000 0.231 210 G HA3 0.296 4.256 3.960 0.000 0.000 0.231 210 G C 0.364 175.248 174.900 -0.026 0.000 0.984 210 G CA 1.019 46.089 45.100 -0.050 0.000 0.660 210 G HN 2.344 nan 8.290 nan 0.000 0.525 211 A N -0.694 122.093 122.820 -0.055 0.000 2.449 211 A HA 0.813 5.133 4.320 0.000 0.000 0.302 211 A C -0.864 176.694 177.584 -0.043 0.000 1.048 211 A CA -0.723 51.328 52.037 0.024 0.000 0.708 211 A CB 1.129 20.154 19.000 0.041 0.000 1.274 211 A HN 0.678 nan 8.150 nan 0.000 0.410 212 F N 1.336 121.317 119.950 0.051 0.000 2.411 212 F HA 0.539 5.066 4.527 0.000 0.000 0.355 212 F C 1.025 176.856 175.800 0.051 0.000 1.117 212 F CA 0.683 58.721 58.000 0.064 0.000 1.139 212 F CB 1.967 41.030 39.000 0.105 0.000 1.120 212 F HN 0.515 nan 8.300 nan 0.000 0.493 213 T N 2.800 117.449 114.554 0.159 0.000 2.924 213 T HA 0.298 4.648 4.350 0.000 0.000 0.291 213 T C -1.012 173.753 174.700 0.109 0.000 1.045 213 T CA -0.715 61.452 62.100 0.112 0.000 1.015 213 T CB 1.227 70.136 68.868 0.068 0.000 1.103 213 T HN 0.372 nan 8.240 nan 0.000 0.496 214 D N 1.182 121.637 120.400 0.091 0.000 2.313 214 D HA 0.438 5.078 4.640 0.000 0.000 0.247 214 D C -0.383 175.979 176.300 0.104 0.000 1.094 214 D CA -0.006 54.045 54.000 0.085 0.000 0.925 214 D CB 0.722 41.564 40.800 0.069 0.000 1.188 214 D HN 0.206 nan 8.370 nan 0.000 0.430 215 L N 3.378 124.669 121.223 0.114 0.000 2.445 215 L HA 0.365 4.705 4.340 0.000 0.000 0.252 215 L C -2.165 174.817 176.870 0.187 0.000 1.105 215 L CA -1.671 53.266 54.840 0.162 0.000 0.943 215 L CB 0.794 42.909 42.059 0.094 0.000 1.277 215 L HN 0.221 nan 8.230 nan 0.000 0.465 216 P HA 0.012 nan 4.420 nan 0.000 0.274 216 P C -0.660 176.765 177.300 0.208 0.000 1.256 216 P CA -0.312 62.882 63.100 0.156 0.000 0.795 216 P CB 0.498 32.254 31.700 0.092 0.000 1.038 217 Y N 1.328 121.665 120.300 0.062 0.000 2.597 217 Y HA 0.109 4.660 4.550 0.000 0.000 0.336 217 Y C 0.357 176.220 175.900 -0.061 0.000 1.216 217 Y CA 0.466 58.593 58.100 0.045 0.000 1.463 217 Y CB 0.476 38.951 38.460 0.026 0.000 1.303 217 Y HN 0.217 nan 8.280 nan 0.000 0.576 218 R N 6.733 126.803 120.500 -0.718 0.000 2.561 218 R HA 0.355 4.695 4.340 0.000 0.000 0.297 218 R C -2.721 172.915 176.300 -1.108 0.000 0.969 218 R CA -2.178 53.419 56.100 -0.840 0.000 0.879 218 R CB 1.509 31.361 30.300 -0.746 0.000 1.178 218 R HN 0.490 nan 8.270 nan 0.000 0.445 219 P HA -0.079 nan 4.420 nan 0.000 0.265 219 P C -0.564 176.580 177.300 -0.260 0.000 1.193 219 P CA 0.350 63.128 63.100 -0.538 0.000 0.765 219 P CB 0.383 31.974 31.700 -0.182 0.000 0.823 220 D N -0.813 119.535 120.400 -0.086 0.000 2.882 220 D HA -0.196 4.444 4.640 0.000 0.000 0.229 220 D C -0.022 176.257 176.300 -0.035 0.000 1.167 220 D CA 1.621 55.612 54.000 -0.016 0.000 0.759 220 D CB -1.164 39.628 40.800 -0.014 0.000 1.088 220 D HN 0.547 nan 8.370 nan 0.000 0.425 221 A N -0.485 122.298 122.820 -0.061 0.000 2.365 221 A HA 0.704 5.024 4.320 0.000 0.000 0.318 221 A C -0.312 177.308 177.584 0.060 0.000 1.091 221 A CA -0.535 51.503 52.037 0.001 0.000 0.763 221 A CB 2.490 21.479 19.000 -0.018 0.000 1.248 221 A HN 0.124 nan 8.150 nan 0.000 0.442 222 V N 2.876 122.822 119.914 0.054 0.000 2.532 222 V HA 0.535 4.656 4.120 0.000 0.000 0.295 222 V C -0.595 175.447 176.094 -0.086 0.000 1.041 222 V CA -0.747 61.553 62.300 -0.001 0.000 0.926 222 V CB 1.415 33.202 31.823 -0.059 0.000 0.992 222 V HN 0.900 nan 8.190 nan 0.000 0.457 223 L N 7.175 128.253 121.223 -0.240 0.000 2.319 223 L HA 0.482 4.822 4.340 0.000 0.000 0.280 223 L C -0.387 176.106 176.870 -0.629 0.000 1.099 223 L CA 0.580 55.071 54.840 -0.583 0.000 0.828 223 L CB 1.191 42.846 42.059 -0.674 0.000 1.150 223 L HN 0.480 nan 8.230 nan 0.000 0.442 224 V N 6.081 125.536 119.914 -0.764 0.000 2.417 224 V HA 0.413 4.533 4.120 0.000 0.000 0.291 224 V C -0.522 175.135 176.094 -0.729 0.000 1.024 224 V CA -0.500 61.353 62.300 -0.744 0.000 0.861 224 V CB 1.191 32.440 31.823 -0.956 0.000 0.985 224 V HN 0.451 nan 8.190 nan 0.000 0.436 225 F N 2.642 122.399 119.950 -0.322 0.000 2.411 225 F HA 0.475 5.002 4.527 0.000 0.000 0.352 225 F C 0.685 176.449 175.800 -0.061 0.000 1.123 225 F CA -1.036 56.840 58.000 -0.207 0.000 1.044 225 F CB 0.950 39.815 39.000 -0.225 0.000 1.135 225 F HN 0.387 nan 8.300 nan 0.000 0.461 226 C N 2.559 121.981 119.300 0.204 0.000 2.644 226 C HA 0.619 5.079 4.460 0.000 0.000 0.417 226 C C 1.104 176.257 174.990 0.270 0.000 1.304 226 C CA -0.500 58.650 59.018 0.220 0.000 2.035 226 C CB -0.176 27.684 27.740 0.200 0.000 2.673 226 C HN 0.997 nan 8.230 nan 0.000 0.602 227 G N 0.738 109.709 108.800 0.285 0.000 2.667 227 G HA2 0.537 4.497 3.960 0.000 0.000 0.310 227 G HA3 0.537 4.497 3.960 0.000 0.000 0.310 227 G C 0.734 175.841 174.900 0.345 0.000 1.259 227 G CA 0.114 45.420 45.100 0.344 0.000 1.019 227 G HN 0.961 nan 8.290 nan 0.000 0.496 228 A N -0.455 122.639 122.820 0.457 0.000 2.076 228 A HA -0.018 4.302 4.320 0.000 0.000 0.220 228 A C 2.122 179.981 177.584 0.457 0.000 1.160 228 A CA 1.098 53.467 52.037 0.553 0.000 0.653 228 A CB -0.339 19.162 19.000 0.835 0.000 0.801 228 A HN 0.460 nan 8.150 nan 0.000 0.455 229 I N -0.449 120.341 120.570 0.367 0.000 2.439 229 I HA -0.160 4.011 4.170 0.000 0.000 0.251 229 I C 2.868 179.095 176.117 0.183 0.000 1.139 229 I CA 1.187 62.633 61.300 0.243 0.000 1.438 229 I CB -1.561 36.559 38.000 0.200 0.000 1.085 229 I HN 0.361 nan 8.210 nan 0.000 0.427 230 A N 1.074 124.018 122.820 0.208 0.000 1.883 230 A HA -0.211 4.109 4.320 0.000 0.000 0.217 230 A C 2.445 180.107 177.584 0.130 0.000 1.186 230 A CA 2.574 54.708 52.037 0.163 0.000 0.624 230 A CB -1.115 17.988 19.000 0.171 0.000 0.822 230 A HN 0.400 nan 8.150 nan 0.000 0.444 231 T N 0.148 114.809 114.554 0.178 0.000 2.652 231 T HA -0.180 4.170 4.350 0.000 0.000 0.267 231 T C 1.854 176.656 174.700 0.171 0.000 1.039 231 T CA 1.614 63.822 62.100 0.181 0.000 1.153 231 T CB -0.480 68.543 68.868 0.260 0.000 0.863 231 T HN 0.313 nan 8.240 nan 0.000 0.428 232 L N 1.063 122.359 121.223 0.122 0.000 1.989 232 L HA -0.021 4.320 4.340 0.000 0.000 0.211 232 L C 2.573 179.405 176.870 -0.064 0.000 1.071 232 L CA 1.508 56.239 54.840 -0.181 0.000 0.749 232 L CB -0.936 40.714 42.059 -0.682 0.000 0.890 232 L HN 0.112 nan 8.230 nan 0.000 0.431 233 V N -0.457 119.469 119.914 0.020 0.000 2.407 233 V HA -0.254 3.866 4.120 0.000 0.000 0.248 233 V C 2.431 178.512 176.094 -0.021 0.000 1.055 233 V CA 2.260 64.573 62.300 0.023 0.000 1.049 233 V CB -0.564 31.140 31.823 -0.199 0.000 0.662 233 V HN 0.854 nan 8.190 nan 0.000 0.455 234 T N -2.513 112.037 114.554 -0.007 0.000 3.148 234 T HA 0.241 4.591 4.350 0.000 0.000 0.253 234 T C 1.370 176.073 174.700 0.006 0.000 1.134 234 T CA 0.691 62.788 62.100 -0.006 0.000 1.051 234 T CB -0.036 68.832 68.868 -0.001 0.000 0.959 234 T HN 1.370 nan 8.240 nan 0.000 0.525 235 G N 0.694 109.504 108.800 0.016 0.000 2.246 235 G HA2 0.136 4.096 3.960 0.000 0.000 0.273 235 G HA3 0.136 4.096 3.960 0.000 0.000 0.273 235 G C 0.975 175.894 174.900 0.031 0.000 1.055 235 G CA 0.252 45.365 45.100 0.022 0.000 0.851 235 G HN 1.808 nan 8.290 nan 0.000 0.500 236 G N -1.708 107.122 108.800 0.050 0.000 2.157 236 G HA2 -0.256 3.704 3.960 0.000 0.000 0.239 236 G HA3 -0.256 3.704 3.960 0.000 0.000 0.239 236 G C 0.815 175.723 174.900 0.013 0.000 0.982 236 G CA 1.022 46.146 45.100 0.040 0.000 0.650 236 G HN 0.984 nan 8.290 nan 0.000 0.527 237 Q N -0.685 119.119 119.800 0.006 0.000 2.451 237 Q HA 0.352 4.693 4.340 0.000 0.000 0.206 237 Q C 0.431 176.415 176.000 -0.027 0.000 0.947 237 Q CA 0.805 56.598 55.803 -0.016 0.000 0.937 237 Q CB 0.889 29.611 28.738 -0.027 0.000 1.025 237 Q HN 0.444 nan 8.270 nan 0.000 0.511 238 V N 1.116 121.029 119.914 -0.002 0.000 2.577 238 V HA 0.215 4.335 4.120 0.000 0.000 0.303 238 V C -0.449 175.660 176.094 0.026 0.000 1.042 238 V CA -1.069 61.233 62.300 0.004 0.000 0.872 238 V CB 1.985 33.826 31.823 0.030 0.000 0.998 238 V HN -0.005 nan 8.190 nan 0.000 0.423 239 K N 3.042 123.453 120.400 0.018 0.000 2.270 239 K HA 0.629 4.949 4.320 0.000 0.000 0.276 239 K C 0.052 176.681 176.600 0.048 0.000 1.023 239 K CA -0.160 56.134 56.287 0.012 0.000 0.955 239 K CB 1.020 33.521 32.500 0.001 0.000 0.975 239 K HN 0.881 nan 8.250 nan 0.000 0.471 240 A N 6.698 129.530 122.820 0.020 0.000 2.412 240 A HA 0.348 4.668 4.320 0.000 0.000 0.334 240 A C -2.345 175.257 177.584 0.029 0.000 1.419 240 A CA -1.605 50.478 52.037 0.076 0.000 0.930 240 A CB 0.094 19.159 19.000 0.107 0.000 1.149 240 A HN 0.592 nan 8.150 nan 0.000 0.515 241 P HA 0.220 nan 4.420 nan 0.000 0.275 241 P C -0.394 176.919 177.300 0.022 0.000 1.228 241 P CA -0.237 62.864 63.100 0.002 0.000 0.786 241 P CB 0.918 32.620 31.700 0.003 0.000 0.927 242 R N 2.084 122.556 120.500 -0.047 0.000 2.539 242 R HA 0.341 4.682 4.340 0.000 0.000 0.275 242 R C 0.678 176.941 176.300 -0.061 0.000 1.077 242 R CA 0.027 56.083 56.100 -0.075 0.000 1.097 242 R CB 0.257 30.616 30.300 0.098 0.000 1.018 242 R HN 0.768 nan 8.270 nan 0.000 0.483 243 H N -0.228 118.755 119.070 -0.145 0.000 2.932 243 H HA 0.395 4.951 4.556 0.000 0.000 0.307 243 H C -1.018 174.263 175.328 -0.078 0.000 1.391 243 H CA -0.995 54.981 56.048 -0.119 0.000 1.130 243 H CB 1.654 31.058 29.762 -0.597 0.000 1.836 243 H HN 0.894 nan 8.280 nan 0.000 0.522 244 H N -1.178 117.937 119.070 0.075 0.000 2.894 244 H HA 0.334 4.890 4.556 0.000 0.000 0.282 244 H C -1.036 174.388 175.328 0.159 0.000 1.448 244 H CA -0.205 55.902 56.048 0.099 0.000 1.158 244 H CB 0.661 30.444 29.762 0.035 0.000 1.818 244 H HN 0.649 nan 8.280 nan 0.000 0.493 245 V N -0.624 119.381 119.914 0.152 0.000 3.051 245 V HA 0.760 4.880 4.120 0.000 0.000 0.306 245 V C 0.888 176.983 176.094 0.003 0.000 1.083 245 V CA 0.632 62.970 62.300 0.063 0.000 1.104 245 V CB -0.123 31.763 31.823 0.105 0.000 1.027 245 V HN 1.990 nan 8.190 nan 0.000 0.483 260 S N -0.040 115.583 115.700 -0.129 0.000 2.546 260 S HA 0.756 5.226 4.470 0.000 0.000 0.272 260 S C -0.915 173.484 174.600 -0.336 0.000 1.140 260 S CA -0.469 57.660 58.200 -0.119 0.000 0.920 260 S CB 1.851 65.098 63.200 0.078 0.000 1.083 260 S HN 1.463 nan 8.310 nan 0.000 0.476 261 S N 2.248 117.853 115.700 -0.158 0.000 2.552 261 S HA 0.703 5.173 4.470 0.000 0.000 0.314 261 S C -1.188 173.457 174.600 0.075 0.000 1.099 261 S CA -0.471 57.748 58.200 0.032 0.000 1.070 261 S CB 0.599 63.953 63.200 0.255 0.000 0.998 261 S HN 0.870 nan 8.310 nan 0.000 0.474 262 V N 5.938 125.895 119.914 0.072 0.000 2.531 262 V HA 0.557 4.677 4.120 0.000 0.000 0.301 262 V C -1.057 174.962 176.094 -0.125 0.000 1.034 262 V CA -0.735 61.506 62.300 -0.099 0.000 0.865 262 V CB 1.416 33.086 31.823 -0.255 0.000 0.995 262 V HN 0.874 nan 8.190 nan 0.000 0.424 263 F N 5.780 125.559 119.950 -0.284 0.000 2.403 263 F HA 0.677 5.204 4.527 0.000 0.000 0.355 263 F C -0.784 174.886 175.800 -0.216 0.000 1.119 263 F CA -0.976 56.898 58.000 -0.211 0.000 1.007 263 F CB 0.909 39.805 39.000 -0.174 0.000 1.194 263 F HN 0.376 nan 8.300 nan 0.000 0.443 264 F N 6.932 126.722 119.950 -0.266 0.000 2.405 264 F HA 0.368 4.896 4.527 0.001 0.000 0.355 264 F C -0.263 175.369 175.800 -0.279 0.000 1.121 264 F CA -0.981 56.930 58.000 -0.149 0.000 1.112 264 F CB 1.272 40.186 39.000 -0.143 0.000 1.126 264 F HN 0.271 nan 8.300 nan 0.000 0.481 265 L N 6.258 127.571 121.223 0.151 0.000 2.328 265 L HA 0.358 4.698 4.340 0.000 0.000 0.280 265 L C -0.228 176.632 176.870 -0.017 0.000 1.111 265 L CA -0.015 54.886 54.840 0.102 0.000 0.909 265 L CB -0.423 41.768 42.059 0.219 0.000 1.277 265 L HN 0.488 nan 8.230 nan 0.000 0.433 266 R N 5.927 126.342 120.500 -0.141 0.000 2.474 266 R HA 0.519 4.859 4.340 0.000 0.000 0.295 266 R C -2.380 173.736 176.300 -0.306 0.000 0.980 266 R CA -1.880 54.086 56.100 -0.223 0.000 0.934 266 R CB 0.732 30.834 30.300 -0.331 0.000 1.101 266 R HN 0.406 nan 8.270 nan 0.000 0.469 267 P HA -0.040 nan 4.420 nan 0.000 0.272 267 P C -0.819 176.351 177.300 -0.216 0.000 1.230 267 P CA -0.330 62.484 63.100 -0.476 0.000 0.788 267 P CB 0.549 31.886 31.700 -0.604 0.000 0.949 268 N N 0.429 119.107 118.700 -0.038 0.000 2.416 268 N HA 0.017 4.757 4.740 0.000 0.000 0.246 268 N C 1.651 177.301 175.510 0.235 0.000 1.260 268 N CA 0.083 53.214 53.050 0.136 0.000 0.897 268 N CB 0.248 38.826 38.487 0.151 0.000 1.110 268 N HN 0.434 nan 8.380 nan 0.000 0.439 269 A N 1.245 124.225 122.820 0.267 0.000 1.948 269 A HA -0.225 4.095 4.320 0.000 0.000 0.220 269 A C 1.259 179.026 177.584 0.305 0.000 1.177 269 A CA 2.061 54.274 52.037 0.293 0.000 0.636 269 A CB -0.355 18.744 19.000 0.164 0.000 0.815 269 A HN 0.806 nan 8.150 nan 0.000 0.449 270 D N -1.753 118.796 120.400 0.248 0.000 2.325 270 D HA 0.037 4.677 4.640 0.000 0.000 0.225 270 D C 0.336 176.795 176.300 0.266 0.000 1.096 270 D CA -0.742 53.384 54.000 0.210 0.000 0.844 270 D CB -0.842 40.042 40.800 0.141 0.000 0.925 270 D HN 0.265 nan 8.370 nan 0.000 0.513 271 F N 2.403 122.495 119.950 0.236 0.000 2.593 271 F HA 0.197 4.724 4.527 0.001 0.000 0.393 271 F C -0.299 175.680 175.800 0.297 0.000 1.037 271 F CA 0.106 58.283 58.000 0.296 0.000 1.195 271 F CB 0.308 39.526 39.000 0.363 0.000 1.034 271 F HN -0.246 nan 8.300 nan 0.000 0.552 272 T N 8.476 122.787 114.554 -0.405 0.000 2.823 272 T HA 0.640 4.991 4.350 0.000 0.000 0.279 272 T C -0.882 173.447 174.700 -0.619 0.000 0.998 272 T CA -0.218 61.590 62.100 -0.486 0.000 0.994 272 T CB 0.963 69.699 68.868 -0.220 0.000 0.960 272 T HN 0.488 nan 8.240 nan 0.000 0.448 273 F N -0.698 118.923 119.950 -0.548 0.000 2.643 273 F HA 0.787 5.315 4.527 0.002 0.000 0.314 273 F C -0.085 175.566 175.800 -0.248 0.000 1.096 273 F CA -1.386 56.363 58.000 -0.418 0.000 0.953 273 F CB 1.196 39.897 39.000 -0.497 0.000 1.345 273 F HN 0.420 nan 8.300 nan 0.000 0.468 274 S N 1.107 116.832 115.700 0.041 0.000 2.481 274 S HA 0.302 4.772 4.470 0.000 0.000 0.276 274 S C 0.737 175.387 174.600 0.084 0.000 1.247 274 S CA -0.528 57.671 58.200 -0.001 0.000 1.053 274 S CB 0.803 64.009 63.200 0.010 0.000 0.925 274 S HN 0.618 nan 8.310 nan 0.000 0.491 275 V N 7.911 127.819 119.914 -0.010 0.000 2.261 275 V HA -0.062 4.058 4.120 0.000 0.000 0.246 275 V C -0.607 175.515 176.094 0.045 0.000 1.047 275 V CA 1.616 63.938 62.300 0.037 0.000 1.015 275 V CB -1.527 30.283 31.823 -0.022 0.000 0.642 275 V HN 0.718 nan 8.190 nan 0.000 0.446 276 P HA -0.138 nan 4.420 nan 0.000 0.217 276 P C 1.950 179.268 177.300 0.031 0.000 1.150 276 P CA 1.231 64.345 63.100 0.023 0.000 0.832 276 P CB -0.073 31.633 31.700 0.010 0.000 0.787 277 L N -0.042 121.199 121.223 0.031 0.000 2.093 277 L HA -0.001 4.339 4.340 0.000 0.000 0.208 277 L C 2.380 179.276 176.870 0.042 0.000 1.085 277 L CA 1.740 56.599 54.840 0.031 0.000 0.755 277 L CB -1.627 40.447 42.059 0.024 0.000 0.904 277 L HN -0.112 nan 8.230 nan 0.000 0.435 278 A N -0.185 122.652 122.820 0.030 0.000 1.883 278 A HA -0.249 4.071 4.320 0.000 0.000 0.217 278 A C 2.408 180.083 177.584 0.152 0.000 1.186 278 A CA 1.929 53.964 52.037 -0.004 0.000 0.624 278 A CB -0.582 18.289 19.000 -0.214 0.000 0.822 278 A HN 0.497 nan 8.150 nan 0.000 0.444 279 R N -0.479 120.078 120.500 0.096 0.000 2.103 279 R HA -0.180 4.160 4.340 0.000 0.000 0.242 279 R C 2.110 178.448 176.300 0.064 0.000 1.142 279 R CA 1.656 57.807 56.100 0.086 0.000 0.960 279 R CB -0.458 29.876 30.300 0.057 0.000 0.858 279 R HN 0.693 nan 8.270 nan 0.000 0.439 280 E N -0.125 120.107 120.200 0.053 0.000 2.160 280 E HA -0.200 4.151 4.350 0.000 0.000 0.195 280 E C 1.819 178.435 176.600 0.027 0.000 0.991 280 E CA 1.208 57.628 56.400 0.033 0.000 0.810 280 E CB -0.047 29.670 29.700 0.028 0.000 0.742 280 E HN 0.385 nan 8.360 nan 0.000 0.466 281 C N -0.613 118.725 119.300 0.063 0.000 2.539 281 C HA 0.196 4.656 4.460 0.000 0.000 0.268 281 C C 1.682 176.613 174.990 -0.097 0.000 1.395 281 C CA 0.503 59.547 59.018 0.045 0.000 1.757 281 C CB -0.512 27.355 27.740 0.212 0.000 1.851 281 C HN 0.711 nan 8.230 nan 0.000 0.545 282 G N -0.589 108.155 108.800 -0.094 0.000 2.175 282 G HA2 -0.179 3.781 3.960 0.000 0.000 0.182 282 G HA3 -0.179 3.781 3.960 0.000 0.000 0.182 282 G C -0.128 174.609 174.900 -0.272 0.000 1.003 282 G CA -0.622 44.361 45.100 -0.195 0.000 0.666 282 G HN 0.372 nan 8.290 nan 0.000 0.506 283 F N 1.705 121.630 119.950 -0.042 0.000 2.472 283 F HA 0.442 4.970 4.527 0.001 0.000 0.364 283 F C 0.825 176.644 175.800 0.031 0.000 1.090 283 F CA -0.422 57.564 58.000 -0.023 0.000 1.188 283 F CB 1.130 39.997 39.000 -0.223 0.000 1.105 283 F HN -0.018 nan 8.300 nan 0.000 0.536 284 D N 4.142 124.680 120.400 0.229 0.000 2.713 284 D HA 0.124 4.765 4.640 0.000 0.000 0.229 284 D C -0.457 175.984 176.300 0.236 0.000 1.136 284 D CA -0.140 53.968 54.000 0.181 0.000 1.010 284 D CB -0.127 40.755 40.800 0.135 0.000 1.084 284 D HN 0.221 nan 8.370 nan 0.000 0.495 285 V N 0.208 120.255 119.914 0.221 0.000 2.686 285 V HA 0.472 4.592 4.120 0.000 0.000 0.295 285 V C 0.433 176.627 176.094 0.166 0.000 1.055 285 V CA -0.718 61.722 62.300 0.233 0.000 1.050 285 V CB 1.405 33.321 31.823 0.156 0.000 0.984 285 V HN 0.346 nan 8.190 nan 0.000 0.482 286 S N 5.228 121.031 115.700 0.172 0.000 2.468 286 S HA 0.715 5.185 4.470 0.000 0.000 0.190 286 S C -0.691 173.968 174.600 0.099 0.000 1.445 286 S CA -0.580 57.686 58.200 0.110 0.000 1.084 286 S CB -0.502 62.754 63.200 0.093 0.000 1.175 286 S HN 0.708 nan 8.310 nan 0.000 0.484 287 L N 1.915 123.186 121.223 0.080 0.000 2.439 287 L HA 0.507 4.847 4.340 0.000 0.000 0.270 287 L C -0.755 176.128 176.870 0.022 0.000 0.972 287 L CA -0.678 54.194 54.840 0.054 0.000 0.836 287 L CB 1.957 44.050 42.059 0.058 0.000 1.255 287 L HN 0.381 nan 8.230 nan 0.000 0.404 288 D N 2.037 122.441 120.400 0.007 0.000 2.302 288 D HA 0.591 5.231 4.640 0.000 0.000 0.248 288 D C 0.530 176.817 176.300 -0.022 0.000 1.094 288 D CA 1.332 55.329 54.000 -0.004 0.000 0.897 288 D CB 1.330 42.128 40.800 -0.004 0.000 1.200 288 D HN 0.788 nan 8.370 nan 0.000 0.429 289 G N 2.882 111.668 108.800 -0.023 0.000 2.760 289 G HA2 -0.190 3.770 3.960 0.000 0.000 0.246 289 G HA3 -0.190 3.770 3.960 0.000 0.000 0.246 289 G C 0.401 175.270 174.900 -0.053 0.000 1.359 289 G CA -0.253 44.824 45.100 -0.038 0.000 0.861 289 G HN 0.497 nan 8.290 nan 0.000 0.541 290 E N -0.532 119.629 120.200 -0.066 0.000 2.389 290 E HA 0.183 4.534 4.350 0.000 0.000 0.199 290 E C 1.590 178.124 176.600 -0.110 0.000 0.978 290 E CA 1.510 57.869 56.400 -0.068 0.000 0.912 290 E CB 0.645 30.315 29.700 -0.050 0.000 0.907 290 E HN 1.070 nan 8.360 nan 0.000 0.494 291 T N -1.834 112.625 114.554 -0.158 0.000 2.901 291 T HA 0.835 5.186 4.350 0.000 0.000 0.293 291 T C -0.582 173.902 174.700 -0.360 0.000 1.084 291 T CA -0.634 61.305 62.100 -0.268 0.000 1.008 291 T CB 2.615 71.346 68.868 -0.229 0.000 1.170 291 T HN 0.006 nan 8.240 nan 0.000 0.509 292 A N 1.092 123.522 122.820 -0.650 0.000 2.610 292 A HA 0.882 5.202 4.320 0.000 0.000 0.291 292 A C 0.044 177.130 177.584 -0.830 0.000 1.086 292 A CA -0.536 51.105 52.037 -0.659 0.000 0.677 292 A CB 1.131 19.783 19.000 -0.579 0.000 1.278 292 A HN 1.555 nan 8.150 nan 0.000 0.414 293 T N -2.050 112.279 114.554 -0.375 0.000 2.944 293 T HA 0.512 4.862 4.350 0.000 0.000 0.284 293 T C 0.928 175.779 174.700 0.252 0.000 1.010 293 T CA -0.019 62.013 62.100 -0.115 0.000 1.025 293 T CB 0.579 69.461 68.868 0.023 0.000 1.079 293 T HN 1.022 nan 8.240 nan 0.000 0.516 294 F N 1.034 121.194 119.950 0.349 0.000 2.063 294 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 294 F C 2.813 178.786 175.800 0.288 0.000 1.109 294 F CA 2.493 60.789 58.000 0.495 0.000 1.212 294 F CB -0.498 38.797 39.000 0.491 0.000 0.973 294 F HN 0.860 nan 8.300 nan 0.000 0.480 295 Q N -0.019 119.891 119.800 0.182 0.000 2.112 295 Q HA -0.267 4.073 4.340 0.000 0.000 0.206 295 Q C 1.903 177.883 176.000 -0.032 0.000 0.987 295 Q CA 2.211 58.011 55.803 -0.005 0.000 0.858 295 Q CB -0.334 28.427 28.738 0.040 0.000 0.905 295 Q HN 0.447 nan 8.270 nan 0.000 0.420 296 D N -0.712 119.711 120.400 0.037 0.000 2.144 296 D HA -0.166 4.475 4.640 0.000 0.000 0.199 296 D C 1.330 177.695 176.300 0.109 0.000 0.984 296 D CA 0.986 55.011 54.000 0.041 0.000 0.834 296 D CB -0.377 40.437 40.800 0.022 0.000 0.955 296 D HN 0.462 nan 8.370 nan 0.000 0.465 297 W N 1.127 122.398 121.300 -0.049 0.000 2.444 297 W HA -0.007 4.653 4.660 -0.000 0.000 0.308 297 W C 1.734 178.167 176.519 -0.144 0.000 1.183 297 W CA 0.662 57.993 57.345 -0.023 0.000 1.340 297 W CB -0.224 29.291 29.460 0.091 0.000 1.138 297 W HN -0.197 nan 8.180 nan 0.000 0.510 298 I N 0.417 120.684 120.570 -0.506 0.000 3.645 298 I HA 0.259 4.429 4.170 0.000 0.000 0.300 298 I C 1.413 177.257 176.117 -0.455 0.000 1.260 298 I CA 1.402 62.251 61.300 -0.752 0.000 1.365 298 I CB -1.351 36.003 38.000 -1.077 0.000 1.077 298 I HN 0.150 nan 8.210 nan 0.000 0.439 299 G N 0.777 109.385 108.800 -0.320 0.000 2.582 299 G HA2 -0.138 3.822 3.960 0.000 0.000 0.222 299 G HA3 -0.138 3.822 3.960 0.000 0.000 0.222 299 G C 0.599 175.373 174.900 -0.211 0.000 1.311 299 G CA -0.361 44.611 45.100 -0.214 0.000 0.915 299 G HN 0.329 nan 8.290 nan 0.000 0.528 300 G N -0.434 108.276 108.800 -0.149 0.000 3.141 300 G HA2 0.407 4.367 3.960 0.000 0.000 0.218 300 G HA3 0.407 4.367 3.960 0.000 0.000 0.218 300 G C 0.397 175.220 174.900 -0.128 0.000 1.170 300 G CA 0.985 46.010 45.100 -0.125 0.000 0.769 300 G HN 0.791 nan 8.290 nan 0.000 0.546 301 N N -1.016 117.594 118.700 -0.151 0.000 2.258 301 N HA 0.425 5.165 4.740 0.000 0.000 0.299 301 N C -1.171 174.254 175.510 -0.141 0.000 1.047 301 N CA -0.743 52.245 53.050 -0.104 0.000 0.814 301 N CB 1.362 39.812 38.487 -0.061 0.000 1.413 301 N HN 0.010 nan 8.380 nan 0.000 0.478 302 Y N 1.108 121.405 120.300 -0.003 0.000 2.712 302 Y HA 0.121 4.671 4.550 0.001 0.000 0.333 302 Y C 0.206 176.063 175.900 -0.072 0.000 1.225 302 Y CA 0.331 58.443 58.100 0.020 0.000 1.499 302 Y CB 0.487 38.956 38.460 0.016 0.000 1.288 302 Y HN 0.132 nan 8.280 nan 0.000 0.575 303 V N 4.899 124.847 119.914 0.056 0.000 2.444 303 V HA 0.213 4.333 4.120 0.000 0.000 0.294 303 V C 0.123 176.178 176.094 -0.065 0.000 1.022 303 V CA -0.926 61.336 62.300 -0.064 0.000 0.850 303 V CB 1.673 33.394 31.823 -0.170 0.000 0.992 303 V HN 0.815 nan 8.190 nan 0.000 0.426 304 N N 3.388 121.971 118.700 -0.196 0.000 2.402 304 N HA 0.229 4.970 4.740 0.000 0.000 0.174 304 N C 0.270 175.622 175.510 -0.263 0.000 1.027 304 N CA 0.756 53.565 53.050 -0.402 0.000 0.891 304 N CB 0.805 38.815 38.487 -0.795 0.000 1.016 304 N HN 0.792 nan 8.380 nan 0.000 0.439 305 I N -2.522 117.918 120.570 -0.217 0.000 2.969 305 I HA 0.609 4.780 4.170 0.000 0.000 0.307 305 I C -0.865 175.089 176.117 -0.272 0.000 1.149 305 I CA -1.105 60.078 61.300 -0.195 0.000 1.008 305 I CB 2.732 40.557 38.000 -0.292 0.000 1.232 305 I HN -0.299 nan 8.210 nan 0.000 0.435 306 R N 1.793 122.052 120.500 -0.402 0.000 2.604 306 R HA 0.589 4.930 4.340 0.000 0.000 0.281 306 R C -1.207 174.876 176.300 -0.362 0.000 1.020 306 R CA -0.600 55.222 56.100 -0.463 0.000 0.899 306 R CB 2.257 32.113 30.300 -0.739 0.000 1.205 306 R HN 0.747 nan 8.270 nan 0.000 0.450 307 R N 1.006 121.425 120.500 -0.136 0.000 2.459 307 R HA 0.311 4.651 4.340 0.000 0.000 0.281 307 R C -0.267 176.096 176.300 0.105 0.000 1.050 307 R CA -0.501 55.600 56.100 0.002 0.000 1.055 307 R CB 1.058 31.356 30.300 -0.003 0.000 1.045 307 R HN 0.697 nan 8.270 nan 0.000 0.495 308 T N 2.105 116.764 114.554 0.175 0.000 2.928 308 T HA 0.275 4.625 4.350 0.000 0.000 0.305 308 T C 1.095 175.845 174.700 0.083 0.000 1.035 308 T CA 0.369 62.565 62.100 0.161 0.000 1.145 308 T CB 0.434 69.372 68.868 0.116 0.000 0.963 308 T HN 0.881 nan 8.240 nan 0.000 0.545 309 S N 2.530 118.273 115.700 0.072 0.000 2.558 309 S HA 0.192 4.662 4.470 0.000 0.000 0.293 309 S C 0.609 175.225 174.600 0.026 0.000 1.292 309 S CA -0.020 58.205 58.200 0.042 0.000 1.063 309 S CB -0.059 nan 63.200 nan 0.000 0.831 309 S HN 0.774 nan 8.310 nan 0.000 0.499 310 K N 0.000 120.408 120.400 0.013 0.000 2.780 310 K HA 0.000 4.320 4.320 0.000 0.000 0.191 310 K CA 0.000 56.290 56.287 0.005 0.000 0.838 310 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 310 K HN 0.000 nan 8.250 nan 0.000 0.543