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 3gbm_1_M DATA FIRST_RESID 3 DATA SEQUENCE VLTQPPSXVS AAPGQKVTIS cSGSNIGNDY VSWYQQLPGT APKLLIYDNN DATA SEQUENCE KRPSGIPDRF SGSKSGTSAT LGITGLQTGD EANYYcATWD RXYVVFGGGT DATA SEQUENCE KLTLXXXXXA PSVTLFPPSS EELQANKATL VcLISDFYPG AVTVAWKAXX DATA SEQUENCE XXXXAGVETT TPSKQSXNNK YAASSYLSLT PEQWKSHRSY ScQVTHEXXX DATA SEQUENCE STVEKTVAP 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.094 176.094 -0.000 0.000 1.182 3 V CA 0.000 62.311 62.300 0.019 0.000 1.235 3 V CB 0.000 31.834 31.823 0.018 0.000 1.184 4 L N 1.540 122.768 121.223 0.007 0.000 2.307 4 L HA 0.717 5.057 4.340 0.001 0.000 0.284 4 L C -0.315 176.575 176.870 0.033 0.000 1.023 4 L CA 0.059 54.899 54.840 0.000 0.000 0.810 4 L CB 2.001 44.042 42.059 -0.030 0.000 1.231 4 L HN 0.103 nan 8.230 nan 0.000 0.423 5 T N 2.842 117.417 114.554 0.035 0.000 2.770 5 T HA 0.454 4.804 4.350 0.001 0.000 0.283 5 T C -0.467 174.276 174.700 0.072 0.000 0.988 5 T CA -0.596 61.535 62.100 0.053 0.000 0.957 5 T CB 1.421 70.314 68.868 0.042 0.000 0.930 5 T HN 0.488 nan 8.240 nan 0.000 0.443 6 Q N 2.829 122.682 119.800 0.089 0.000 2.351 6 Q HA 0.506 4.846 4.340 0.001 0.000 0.273 6 Q C -2.551 173.499 176.000 0.082 0.000 1.077 6 Q CA -2.521 53.347 55.803 0.109 0.000 0.843 6 Q CB 1.417 30.244 28.738 0.148 0.000 1.367 6 Q HN 0.365 nan 8.270 nan 0.000 0.449 7 P HA 0.083 nan 4.420 nan 0.000 0.271 7 P C -2.234 175.097 177.300 0.052 0.000 1.220 7 P CA -1.218 61.915 63.100 0.054 0.000 0.768 7 P CB 0.586 32.312 31.700 0.043 0.000 0.848 8 P HA -0.190 nan 4.420 nan 0.000 0.218 8 P C 0.655 177.978 177.300 0.039 0.000 1.154 8 P CA 1.892 65.017 63.100 0.042 0.000 0.872 8 P CB 0.064 31.787 31.700 0.037 0.000 0.790 12 S N 1.603 117.295 115.700 -0.012 0.000 2.566 12 S HA 1.062 5.533 4.470 0.001 0.000 0.298 12 S C -0.245 174.342 174.600 -0.022 0.000 1.083 12 S CA -0.082 58.112 58.200 -0.009 0.000 0.978 12 S CB 2.117 65.316 63.200 -0.001 0.000 1.073 12 S HN 2.221 nan 8.310 nan 0.000 0.491 13 A N -0.103 122.706 122.820 -0.020 0.000 2.567 13 A HA 0.886 5.207 4.320 0.001 0.000 0.291 13 A C -0.651 176.921 177.584 -0.020 0.000 1.048 13 A CA 0.037 52.057 52.037 -0.028 0.000 0.661 13 A CB 0.012 18.984 19.000 -0.047 0.000 1.288 13 A HN 2.277 nan 8.150 nan 0.000 0.424 14 A N 0.698 123.505 122.820 -0.022 0.000 2.294 14 A HA 0.884 5.205 4.320 0.001 0.000 0.330 14 A C -2.729 174.841 177.584 -0.023 0.000 1.133 14 A CA -1.878 50.150 52.037 -0.016 0.000 0.836 14 A CB -0.004 18.988 19.000 -0.013 0.000 1.190 14 A HN 0.500 nan 8.150 nan 0.000 0.492 15 P HA 0.223 nan 4.420 nan 0.000 0.264 15 P C 1.100 178.383 177.300 -0.028 0.000 1.183 15 P CA 2.087 65.175 63.100 -0.020 0.000 0.763 15 P CB 0.591 32.286 31.700 -0.009 0.000 0.807 16 G N 1.764 110.541 108.800 -0.040 0.000 2.358 16 G HA2 -0.240 3.721 3.960 0.001 0.000 0.224 16 G HA3 -0.240 3.721 3.960 0.001 0.000 0.224 16 G C 0.201 175.066 174.900 -0.058 0.000 1.073 16 G CA -0.304 44.769 45.100 -0.045 0.000 0.635 16 G HN 0.582 nan 8.290 nan 0.000 0.509 17 Q N 0.805 120.571 119.800 -0.056 0.000 2.492 17 Q HA 0.424 4.764 4.340 0.001 0.000 0.238 17 Q C 0.302 176.250 176.000 -0.088 0.000 1.045 17 Q CA 0.282 56.047 55.803 -0.063 0.000 0.934 17 Q CB 0.747 29.453 28.738 -0.052 0.000 1.276 17 Q HN 0.483 nan 8.270 nan 0.000 0.521 18 K N 0.981 121.327 120.400 -0.090 0.000 2.234 18 K HA 0.309 4.630 4.320 0.001 0.000 0.277 18 K C -0.695 175.838 176.600 -0.113 0.000 1.038 18 K CA -0.495 55.723 56.287 -0.115 0.000 0.888 18 K CB 0.729 33.166 32.500 -0.105 0.000 1.091 18 K HN 0.448 nan 8.250 nan 0.000 0.467 19 V N 1.039 120.868 119.914 -0.143 0.000 2.743 19 V HA 0.602 4.723 4.120 0.001 0.000 0.301 19 V C -0.212 175.781 176.094 -0.167 0.000 1.057 19 V CA -0.580 61.633 62.300 -0.145 0.000 1.006 19 V CB 1.190 32.913 31.823 -0.168 0.000 1.024 19 V HN 0.907 nan 8.190 nan 0.000 0.473 20 T N 1.146 115.614 114.554 -0.144 0.000 2.861 20 T HA 0.767 5.118 4.350 0.001 0.000 0.287 20 T C -0.708 173.906 174.700 -0.145 0.000 1.003 20 T CA -0.501 61.503 62.100 -0.160 0.000 0.977 20 T CB 1.525 70.325 68.868 -0.114 0.000 0.996 20 T HN 0.655 nan 8.240 nan 0.000 0.448 21 I N 3.156 123.606 120.570 -0.199 0.000 2.389 21 I HA 0.417 4.588 4.170 0.001 0.000 0.288 21 I C 0.599 176.719 176.117 0.004 0.000 0.999 21 I CA -0.788 60.441 61.300 -0.118 0.000 1.129 21 I CB 1.932 39.816 38.000 -0.193 0.000 1.288 21 I HN 0.918 nan 8.210 nan 0.000 0.444 22 S N 5.363 121.137 115.700 0.125 0.000 2.654 22 S HA 0.580 5.051 4.470 0.001 0.000 0.283 22 S C -0.607 174.194 174.600 0.334 0.000 1.180 22 S CA -0.603 57.730 58.200 0.223 0.000 1.021 22 S CB 1.966 65.239 63.200 0.122 0.000 1.018 22 S HN 0.760 nan 8.310 nan 0.000 0.532 23 c N 2.763 121.551 118.600 0.313 0.000 2.432 23 c HA 0.778 5.349 4.570 0.001 0.000 0.334 23 c C -0.337 173.801 174.090 0.081 0.000 1.155 23 c CA -0.235 56.191 56.329 0.162 0.000 1.335 23 c CB 0.282 42.780 42.510 -0.020 0.000 1.964 23 c HN 1.024 nan 8.230 nan 0.000 0.444 24 S N 4.665 120.397 115.700 0.052 0.000 2.498 24 S HA 0.807 5.278 4.470 0.001 0.000 0.317 24 S C 0.285 174.889 174.600 0.008 0.000 1.090 24 S CA 0.376 58.595 58.200 0.033 0.000 1.089 24 S CB 1.020 64.243 63.200 0.038 0.000 0.997 24 S HN 1.303 nan 8.310 nan 0.000 0.470 25 G N 1.847 110.643 108.800 -0.007 0.000 2.890 25 G HA2 0.582 4.543 3.960 0.001 0.000 0.189 25 G HA3 0.582 4.543 3.960 0.001 0.000 0.189 25 G C 0.303 175.193 174.900 -0.017 0.000 1.342 25 G CA 0.055 45.141 45.100 -0.023 0.000 1.026 25 G HN 0.769 nan 8.290 nan 0.000 0.579 26 S N -1.610 114.074 115.700 -0.026 0.000 3.330 26 S HA 0.068 4.539 4.470 0.001 0.000 0.259 26 S C 1.499 176.083 174.600 -0.027 0.000 1.095 26 S CA 1.473 59.660 58.200 -0.021 0.000 0.841 26 S CB -0.434 62.756 63.200 -0.018 0.000 0.890 26 S HN 1.135 nan 8.310 nan 0.000 0.446 27 N N 2.156 120.807 118.700 -0.083 0.000 3.826 27 N HA -0.295 4.445 4.740 0.001 0.000 0.217 27 N C 0.750 176.215 175.510 -0.075 0.000 0.197 27 N CA 2.118 55.100 53.050 -0.112 0.000 2.951 27 N CB -1.824 36.573 38.487 -0.151 0.000 1.282 27 N HN 0.492 nan 8.380 nan 0.000 0.338 28 I N 0.311 120.840 120.570 -0.068 0.000 2.876 28 I HA 0.208 4.379 4.170 0.001 0.000 0.264 28 I C 1.714 177.801 176.117 -0.050 0.000 1.204 28 I CA 1.234 62.499 61.300 -0.058 0.000 1.485 28 I CB -0.364 37.603 38.000 -0.055 0.000 1.103 28 I HN 0.592 nan 8.210 nan 0.000 0.446 29 G N 0.079 108.853 108.800 -0.044 0.000 3.383 29 G HA2 0.090 4.050 3.960 0.001 0.000 0.251 29 G HA3 0.090 4.050 3.960 0.001 0.000 0.251 29 G C 0.425 175.298 174.900 -0.046 0.000 1.203 29 G CA 0.545 45.620 45.100 -0.043 0.000 0.852 29 G HN 0.494 nan 8.290 nan 0.000 0.531 30 N N 0.147 118.818 118.700 -0.048 0.000 2.073 30 N HA 0.392 5.133 4.740 0.001 0.000 0.227 30 N C -0.176 175.317 175.510 -0.028 0.000 1.367 30 N CA 0.358 53.385 53.050 -0.038 0.000 0.775 30 N CB 0.548 39.027 38.487 -0.013 0.000 1.234 30 N HN 0.433 nan 8.380 nan 0.000 0.512 31 D N -2.559 117.811 120.400 -0.049 0.000 2.738 31 D HA 0.333 4.974 4.640 0.001 0.000 0.308 31 D C -1.061 175.195 176.300 -0.074 0.000 1.311 31 D CA -0.645 53.333 54.000 -0.037 0.000 0.799 31 D CB -0.025 40.872 40.800 0.162 0.000 1.332 31 D HN 0.142 nan 8.370 nan 0.000 0.441 32 Y N -0.829 119.495 120.300 0.040 0.000 2.296 32 Y HA 0.503 5.054 4.550 0.001 0.000 0.343 32 Y C 0.589 176.493 175.900 0.006 0.000 1.292 32 Y CA -0.219 57.896 58.100 0.025 0.000 1.490 32 Y CB 0.748 39.227 38.460 0.031 0.000 1.359 32 Y HN 0.147 nan 8.280 nan 0.000 0.599 33 V N 0.780 120.793 119.914 0.164 0.000 2.789 33 V HA 0.500 4.620 4.120 0.001 0.000 0.311 33 V C -0.568 175.524 176.094 -0.002 0.000 1.073 33 V CA -0.889 61.415 62.300 0.007 0.000 0.921 33 V CB 1.979 33.754 31.823 -0.080 0.000 1.009 33 V HN 0.803 nan 8.190 nan 0.000 0.426 34 S N 1.384 117.017 115.700 -0.111 0.000 2.715 34 S HA 0.792 5.262 4.470 0.001 0.000 0.307 34 S C -1.712 172.742 174.600 -0.245 0.000 1.119 34 S CA -0.613 57.539 58.200 -0.079 0.000 0.937 34 S CB 1.882 65.063 63.200 -0.032 0.000 1.150 34 S HN 0.661 nan 8.310 nan 0.000 0.521 35 W N 0.629 121.851 121.300 -0.131 0.000 3.259 35 W HA 0.563 5.224 4.660 0.001 0.000 0.331 35 W C -1.743 174.679 176.519 -0.163 0.000 1.144 35 W CA -0.490 56.862 57.345 0.013 0.000 1.227 35 W CB 0.985 30.493 29.460 0.080 0.000 1.371 35 W HN 0.553 nan 8.180 nan 0.000 0.491 36 Y N 1.639 122.230 120.300 0.484 0.000 2.446 36 Y HA 0.396 4.947 4.550 0.001 0.000 0.345 36 Y C 0.044 176.113 175.900 0.281 0.000 0.984 36 Y CA -1.241 57.059 58.100 0.334 0.000 1.058 36 Y CB 2.233 40.883 38.460 0.317 0.000 1.220 36 Y HN 0.271 nan 8.280 nan 0.000 0.455 37 Q N 3.374 123.288 119.800 0.190 0.000 2.307 37 Q HA 0.332 4.672 4.340 0.001 0.000 0.262 37 Q C -1.467 174.494 176.000 -0.064 0.000 0.961 37 Q CA -0.851 54.830 55.803 -0.203 0.000 0.882 37 Q CB 1.739 30.301 28.738 -0.292 0.000 1.264 37 Q HN 0.830 nan 8.270 nan 0.000 0.446 38 Q N 4.877 124.628 119.800 -0.081 0.000 2.341 38 Q HA 0.441 4.782 4.340 0.001 0.000 0.268 38 Q C -1.432 174.552 176.000 -0.026 0.000 1.013 38 Q CA -0.469 55.351 55.803 0.028 0.000 0.798 38 Q CB 1.206 30.056 28.738 0.187 0.000 1.253 38 Q HN 0.707 nan 8.270 nan 0.000 0.457 39 L N 4.833 126.048 121.223 -0.013 0.000 2.399 39 L HA 0.555 4.895 4.340 0.001 0.000 0.265 39 L C -2.015 174.868 176.870 0.021 0.000 1.089 39 L CA -2.376 52.467 54.840 0.004 0.000 0.802 39 L CB 0.747 42.812 42.059 0.010 0.000 1.180 39 L HN 0.562 nan 8.230 nan 0.000 0.454 40 P HA 0.017 nan 4.420 nan 0.000 0.265 40 P C 0.576 177.884 177.300 0.013 0.000 1.187 40 P CA 0.752 63.867 63.100 0.025 0.000 0.766 40 P CB 0.549 32.266 31.700 0.029 0.000 0.820 41 G N 1.339 110.143 108.800 0.007 0.000 2.153 41 G HA2 -0.186 3.774 3.960 0.001 0.000 0.252 41 G HA3 -0.186 3.774 3.960 0.001 0.000 0.252 41 G C 0.117 175.015 174.900 -0.004 0.000 0.994 41 G CA 0.461 45.560 45.100 -0.001 0.000 0.698 41 G HN 0.838 nan 8.290 nan 0.000 0.521 42 T N -2.969 111.584 114.554 -0.003 0.000 2.868 42 T HA 0.849 5.199 4.350 0.001 0.000 0.306 42 T C -0.086 174.608 174.700 -0.011 0.000 1.224 42 T CA 0.139 62.236 62.100 -0.005 0.000 1.012 42 T CB 1.854 70.723 68.868 0.003 0.000 1.221 42 T HN 1.704 nan 8.240 nan 0.000 0.499 43 A N 1.631 124.443 122.820 -0.013 0.000 2.322 43 A HA 0.740 5.061 4.320 0.001 0.000 0.269 43 A C -2.421 175.162 177.584 -0.001 0.000 1.094 43 A CA -1.548 50.473 52.037 -0.027 0.000 0.807 43 A CB -0.883 18.102 19.000 -0.026 0.000 1.047 43 A HN 0.691 nan 8.150 nan 0.000 0.487 44 P HA 0.099 nan 4.420 nan 0.000 0.266 44 P C -0.580 176.824 177.300 0.173 0.000 1.186 44 P CA 0.347 63.489 63.100 0.070 0.000 0.767 44 P CB 0.346 32.009 31.700 -0.062 0.000 0.820 45 K N 2.634 123.174 120.400 0.234 0.000 2.345 45 K HA 0.439 4.760 4.320 0.001 0.000 0.255 45 K C -1.044 175.677 176.600 0.202 0.000 0.934 45 K CA -0.993 55.399 56.287 0.175 0.000 0.801 45 K CB 0.884 33.415 32.500 0.052 0.000 1.137 45 K HN 0.260 nan 8.250 nan 0.000 0.424 46 L N 5.739 127.018 121.223 0.092 0.000 2.319 46 L HA 0.225 4.566 4.340 0.001 0.000 0.280 46 L C -0.181 176.620 176.870 -0.114 0.000 1.099 46 L CA 0.354 55.077 54.840 -0.195 0.000 0.828 46 L CB 0.621 42.582 42.059 -0.164 0.000 1.150 46 L HN 0.866 nan 8.230 nan 0.000 0.442 47 L N 5.417 126.570 121.223 -0.116 0.000 2.577 47 L HA 0.359 4.699 4.340 0.001 0.000 0.225 47 L C -0.236 176.644 176.870 0.017 0.000 1.053 47 L CA 0.001 54.783 54.840 -0.096 0.000 0.866 47 L CB 0.297 42.267 42.059 -0.149 0.000 1.132 47 L HN 0.431 nan 8.230 nan 0.000 0.486 48 I N -0.072 120.550 120.570 0.087 0.000 2.607 48 I HA 0.279 4.449 4.170 0.001 0.000 0.290 48 I C -1.236 174.992 176.117 0.186 0.000 1.129 48 I CA -0.614 60.776 61.300 0.150 0.000 1.042 48 I CB 1.917 40.067 38.000 0.250 0.000 1.242 48 I HN -0.024 nan 8.210 nan 0.000 0.421 49 Y N 2.195 122.506 120.300 0.017 0.000 2.602 49 Y HA 0.623 5.173 4.550 0.001 0.000 0.342 49 Y C -0.119 175.795 175.900 0.025 0.000 1.029 49 Y CA -1.468 56.629 58.100 -0.005 0.000 1.080 49 Y CB 0.750 39.178 38.460 -0.055 0.000 1.284 49 Y HN 0.550 nan 8.280 nan 0.000 0.485 50 D N 2.473 122.923 120.400 0.082 0.000 2.697 50 D HA -0.251 4.389 4.640 0.001 0.000 0.238 50 D C 0.167 176.558 176.300 0.152 0.000 1.152 50 D CA 1.444 55.462 54.000 0.031 0.000 0.666 50 D CB -1.031 39.623 40.800 -0.242 0.000 1.037 50 D HN 0.820 nan 8.370 nan 0.000 0.423 51 N N -0.997 117.822 118.700 0.199 0.000 2.282 51 N HA -0.306 4.434 4.740 0.001 0.000 0.222 51 N C 0.724 176.319 175.510 0.141 0.000 0.937 51 N CA 2.347 55.508 53.050 0.185 0.000 2.775 51 N CB -1.202 37.389 38.487 0.173 0.000 0.817 51 N HN 0.631 nan 8.380 nan 0.000 0.463 52 N N 0.061 118.783 118.700 0.037 0.000 2.142 52 N HA 0.151 4.891 4.740 0.001 0.000 0.233 52 N C -0.493 174.956 175.510 -0.101 0.000 1.335 52 N CA -0.054 52.992 53.050 -0.006 0.000 0.837 52 N CB 0.626 39.117 38.487 0.006 0.000 1.238 52 N HN 0.233 nan 8.380 nan 0.000 0.501 53 K N 0.364 120.606 120.400 -0.263 0.000 2.168 53 K HA 0.554 4.874 4.320 0.001 0.000 0.239 53 K C -0.446 175.971 176.600 -0.306 0.000 0.999 53 K CA -0.688 55.344 56.287 -0.425 0.000 0.900 53 K CB 1.722 33.660 32.500 -0.935 0.000 1.111 53 K HN -0.018 nan 8.250 nan 0.000 0.452 54 R N 1.514 121.929 120.500 -0.142 0.000 2.574 54 R HA 0.324 4.665 4.340 0.001 0.000 0.288 54 R C -2.580 173.851 176.300 0.220 0.000 1.004 54 R CA -1.923 54.215 56.100 0.065 0.000 0.895 54 R CB 1.702 32.030 30.300 0.045 0.000 1.191 54 R HN 0.476 nan 8.270 nan 0.000 0.444 55 P HA -0.023 nan 4.420 nan 0.000 0.271 55 P C -0.161 177.188 177.300 0.083 0.000 1.218 55 P CA -0.240 62.954 63.100 0.157 0.000 0.780 55 P CB 0.808 32.545 31.700 0.062 0.000 0.901 56 S N 0.889 116.627 115.700 0.062 0.000 2.560 56 S HA 0.348 4.818 4.470 0.001 0.000 0.284 56 S C 1.284 175.901 174.600 0.028 0.000 1.327 56 S CA 0.579 58.804 58.200 0.042 0.000 1.055 56 S CB -0.347 62.872 63.200 0.032 0.000 0.868 56 S HN 1.007 nan 8.310 nan 0.000 0.506 57 G N 1.967 110.784 108.800 0.028 0.000 2.234 57 G HA2 -0.185 3.776 3.960 0.001 0.000 0.235 57 G HA3 -0.185 3.776 3.960 0.001 0.000 0.235 57 G C -0.017 174.897 174.900 0.023 0.000 0.997 57 G CA 0.049 45.163 45.100 0.023 0.000 0.623 57 G HN 0.731 nan 8.290 nan 0.000 0.514 58 I N 3.364 123.947 120.570 0.022 0.000 2.315 58 I HA 0.366 4.537 4.170 0.001 0.000 0.291 58 I C -1.482 174.691 176.117 0.093 0.000 1.006 58 I CA -2.925 58.383 61.300 0.014 0.000 1.265 58 I CB 0.688 38.663 38.000 -0.041 0.000 1.387 58 I HN -0.011 nan 8.210 nan 0.000 0.475 59 P HA 0.126 nan 4.420 nan 0.000 0.272 59 P C 0.060 177.495 177.300 0.225 0.000 1.230 59 P CA -0.184 63.030 63.100 0.191 0.000 0.788 59 P CB 0.858 32.685 31.700 0.212 0.000 0.949 60 D N 0.800 121.272 120.400 0.121 0.000 2.352 60 D HA -0.066 4.574 4.640 0.001 0.000 0.232 60 D C 1.219 177.539 176.300 0.034 0.000 1.055 60 D CA 0.350 54.398 54.000 0.081 0.000 0.891 60 D CB -0.302 40.521 40.800 0.039 0.000 0.897 60 D HN 0.309 nan 8.370 nan 0.000 0.529 61 R N -0.450 120.050 120.500 -0.001 0.000 2.120 61 R HA 0.019 4.359 4.340 0.001 0.000 0.234 61 R C 0.216 176.350 176.300 -0.278 0.000 1.123 61 R CA 0.531 56.520 56.100 -0.185 0.000 0.975 61 R CB -0.231 29.870 30.300 -0.331 0.000 0.866 61 R HN 0.184 nan 8.270 nan 0.000 0.446 62 F N 0.743 120.669 119.950 -0.041 0.000 2.396 62 F HA 0.175 4.703 4.527 0.001 0.000 0.343 62 F C 0.821 176.576 175.800 -0.074 0.000 1.104 62 F CA -0.299 57.662 58.000 -0.066 0.000 1.161 62 F CB 1.363 40.344 39.000 -0.030 0.000 1.146 62 F HN -0.064 nan 8.300 nan 0.000 0.522 63 S N 1.360 117.088 115.700 0.047 0.000 2.656 63 S HA 0.969 5.440 4.470 0.001 0.000 0.273 63 S C -0.776 173.785 174.600 -0.064 0.000 1.168 63 S CA -0.491 57.706 58.200 -0.005 0.000 0.817 63 S CB 1.806 64.988 63.200 -0.029 0.000 1.146 63 S HN 1.062 nan 8.310 nan 0.000 0.475 64 G N -0.147 108.638 108.800 -0.025 0.000 2.660 64 G HA2 0.745 4.705 3.960 0.001 0.000 0.290 64 G HA3 0.745 4.705 3.960 0.001 0.000 0.290 64 G C -1.156 173.779 174.900 0.057 0.000 1.432 64 G CA -0.192 44.912 45.100 0.007 0.000 0.807 64 G HN 1.828 nan 8.290 nan 0.000 0.485 65 S N -0.816 114.947 115.700 0.105 0.000 2.547 65 S HA 0.714 5.185 4.470 0.001 0.000 0.270 65 S C -1.292 173.379 174.600 0.118 0.000 1.150 65 S CA -0.971 57.282 58.200 0.088 0.000 0.850 65 S CB 2.385 65.612 63.200 0.045 0.000 1.118 65 S HN 0.806 nan 8.310 nan 0.000 0.461 66 K N 1.296 121.743 120.400 0.079 0.000 2.621 66 K HA 0.427 4.748 4.320 0.001 0.000 0.233 66 K C -1.019 175.596 176.600 0.026 0.000 0.972 66 K CA -0.169 56.154 56.287 0.060 0.000 0.988 66 K CB 1.336 33.859 32.500 0.038 0.000 1.187 66 K HN 0.693 nan 8.250 nan 0.000 0.471 67 S N 2.887 118.604 115.700 0.029 0.000 2.480 67 S HA 0.601 5.071 4.470 0.001 0.000 0.286 67 S C 0.730 175.335 174.600 0.009 0.000 1.180 67 S CA 0.757 58.965 58.200 0.014 0.000 1.075 67 S CB 0.816 64.025 63.200 0.016 0.000 0.996 67 S HN 0.967 nan 8.310 nan 0.000 0.487 68 G N 3.789 112.587 108.800 -0.003 0.000 2.622 68 G HA2 -0.303 3.658 3.960 0.001 0.000 0.307 68 G HA3 -0.303 3.658 3.960 0.001 0.000 0.307 68 G C 0.672 175.566 174.900 -0.010 0.000 1.226 68 G CA 0.535 45.631 45.100 -0.007 0.000 0.997 68 G HN 1.172 nan 8.290 nan 0.000 0.551 69 T N 1.076 115.627 114.554 -0.004 0.000 3.264 69 T HA 0.585 4.936 4.350 0.001 0.000 0.257 69 T C 0.265 174.966 174.700 0.002 0.000 0.976 69 T CA 1.299 63.394 62.100 -0.008 0.000 0.908 69 T CB -1.321 67.542 68.868 -0.008 0.000 1.082 69 T HN 1.807 nan 8.240 nan 0.000 0.567 70 S N -0.320 115.389 115.700 0.015 0.000 2.588 70 S HA 0.863 5.334 4.470 0.001 0.000 0.269 70 S C -1.143 173.500 174.600 0.073 0.000 1.157 70 S CA -0.736 57.488 58.200 0.040 0.000 0.824 70 S CB 1.608 64.837 63.200 0.048 0.000 1.126 70 S HN 0.399 nan 8.310 nan 0.000 0.464 71 A N 0.650 123.550 122.820 0.133 0.000 2.556 71 A HA 0.948 5.269 4.320 0.001 0.000 0.294 71 A C -0.680 177.151 177.584 0.411 0.000 1.091 71 A CA -0.833 51.350 52.037 0.243 0.000 0.704 71 A CB 1.757 20.902 19.000 0.240 0.000 1.300 71 A HN 0.981 nan 8.150 nan 0.000 0.406 72 T N 0.949 115.736 114.554 0.389 0.000 2.916 72 T HA 0.532 4.882 4.350 0.001 0.000 0.298 72 T C -1.407 173.204 174.700 -0.148 0.000 1.031 72 T CA -0.280 61.925 62.100 0.176 0.000 0.993 72 T CB 1.304 70.198 68.868 0.044 0.000 1.045 72 T HN 0.826 nan 8.240 nan 0.000 0.454 73 L N 2.870 123.678 121.223 -0.692 0.000 2.296 73 L HA 0.835 5.176 4.340 0.001 0.000 0.286 73 L C 0.071 176.646 176.870 -0.491 0.000 1.023 73 L CA 0.011 54.272 54.840 -0.965 0.000 0.812 73 L CB 0.930 41.919 42.059 -1.783 0.000 1.223 73 L HN 0.764 nan 8.230 nan 0.000 0.421 74 G N 5.976 114.583 108.800 -0.321 0.000 2.478 74 G HA2 0.576 4.537 3.960 0.001 0.000 0.317 74 G HA3 0.576 4.537 3.960 0.001 0.000 0.317 74 G C -1.380 173.374 174.900 -0.243 0.000 1.259 74 G CA -0.445 44.515 45.100 -0.233 0.000 0.933 74 G HN 0.850 nan 8.290 nan 0.000 0.478 75 I N 2.627 123.024 120.570 -0.288 0.000 2.439 75 I HA 0.573 4.744 4.170 0.001 0.000 0.283 75 I C 0.116 176.043 176.117 -0.316 0.000 1.023 75 I CA -0.596 60.459 61.300 -0.408 0.000 1.100 75 I CB 1.807 39.482 38.000 -0.542 0.000 1.238 75 I HN 0.541 nan 8.210 nan 0.000 0.445 76 T N 2.066 116.444 114.554 -0.293 0.000 2.912 76 T HA 0.582 4.933 4.350 0.001 0.000 0.280 76 T C 0.990 175.569 174.700 -0.201 0.000 0.989 76 T CA 0.080 62.060 62.100 -0.200 0.000 0.995 76 T CB 1.362 70.140 68.868 -0.150 0.000 1.077 76 T HN 1.451 nan 8.240 nan 0.000 0.531 77 G N 0.731 109.450 108.800 -0.136 0.000 2.356 77 G HA2 -0.224 3.736 3.960 0.001 0.000 0.296 77 G HA3 -0.224 3.736 3.960 0.001 0.000 0.296 77 G C 0.021 174.852 174.900 -0.116 0.000 1.022 77 G CA 0.427 45.462 45.100 -0.108 0.000 0.961 77 G HN 1.165 nan 8.290 nan 0.000 0.510 78 L N -0.857 120.293 121.223 -0.122 0.000 2.529 78 L HA 0.348 4.689 4.340 0.001 0.000 0.287 78 L C 0.654 177.492 176.870 -0.055 0.000 1.241 78 L CA 0.440 55.215 54.840 -0.109 0.000 0.857 78 L CB 0.372 42.372 42.059 -0.098 0.000 1.113 78 L HN 0.556 nan 8.230 nan 0.000 0.504 79 Q N 1.391 121.176 119.800 -0.025 0.000 2.544 79 Q HA 0.241 4.582 4.340 0.001 0.000 0.291 79 Q C 0.581 176.603 176.000 0.036 0.000 1.068 79 Q CA -0.105 55.703 55.803 0.009 0.000 0.785 79 Q CB 1.721 30.472 28.738 0.021 0.000 1.481 79 Q HN 0.744 nan 8.270 nan 0.000 0.430 80 T N -3.109 111.471 114.554 0.042 0.000 2.951 80 T HA -0.061 4.290 4.350 0.001 0.000 0.268 80 T C 1.655 176.400 174.700 0.075 0.000 1.073 80 T CA 1.137 63.270 62.100 0.055 0.000 1.134 80 T CB -0.480 68.416 68.868 0.047 0.000 0.884 80 T HN 0.781 nan 8.240 nan 0.000 0.479 81 G N 1.338 110.185 108.800 0.078 0.000 2.498 81 G HA2 -0.103 3.858 3.960 0.001 0.000 0.219 81 G HA3 -0.103 3.858 3.960 0.001 0.000 0.219 81 G C 1.103 176.087 174.900 0.141 0.000 1.119 81 G CA 0.632 45.789 45.100 0.096 0.000 0.766 81 G HN 0.481 nan 8.290 nan 0.000 0.552 82 D N 0.068 120.565 120.400 0.162 0.000 2.355 82 D HA 0.012 4.652 4.640 0.001 0.000 0.218 82 D C 0.980 177.450 176.300 0.283 0.000 1.004 82 D CA 0.096 54.250 54.000 0.257 0.000 0.880 82 D CB 0.116 41.033 40.800 0.196 0.000 0.911 82 D HN 0.483 nan 8.370 nan 0.000 0.528 83 E N 0.728 121.040 120.200 0.186 0.000 2.406 83 E HA 0.290 4.641 4.350 0.001 0.000 0.258 83 E C -0.676 176.033 176.600 0.182 0.000 1.043 83 E CA -0.225 56.282 56.400 0.179 0.000 0.929 83 E CB 0.256 30.028 29.700 0.120 0.000 0.969 83 E HN 0.115 nan 8.360 nan 0.000 0.462 84 A N 4.696 127.665 122.820 0.250 0.000 2.544 84 A HA 0.340 4.660 4.320 0.001 0.000 0.291 84 A C -1.298 176.337 177.584 0.083 0.000 1.055 84 A CA -0.949 51.135 52.037 0.077 0.000 0.651 84 A CB 1.136 20.019 19.000 -0.196 0.000 1.296 84 A HN 0.650 nan 8.150 nan 0.000 0.431 85 N N 0.077 118.723 118.700 -0.089 0.000 2.518 85 N HA 0.560 5.301 4.740 0.001 0.000 0.283 85 N C -1.781 173.543 175.510 -0.311 0.000 1.119 85 N CA 0.491 53.477 53.050 -0.107 0.000 0.983 85 N CB 0.905 39.354 38.487 -0.064 0.000 1.139 85 N HN 0.497 nan 8.380 nan 0.000 0.465 86 Y N 1.447 121.622 120.300 -0.210 0.000 2.373 86 Y HA 0.355 4.905 4.550 0.001 0.000 0.336 86 Y C -0.865 175.005 175.900 -0.051 0.000 0.979 86 Y CA -0.728 57.389 58.100 0.028 0.000 1.080 86 Y CB 1.120 39.670 38.460 0.150 0.000 1.190 86 Y HN 0.376 nan 8.280 nan 0.000 0.446 87 Y N 1.841 122.449 120.300 0.513 0.000 2.361 87 Y HA 0.529 5.079 4.550 0.001 0.000 0.337 87 Y C 0.216 176.334 175.900 0.363 0.000 0.965 87 Y CA -1.450 56.902 58.100 0.420 0.000 1.091 87 Y CB 1.221 39.913 38.460 0.387 0.000 1.182 87 Y HN 0.744 nan 8.280 nan 0.000 0.450 88 c N 0.867 119.526 118.600 0.098 0.000 2.443 88 c HA 0.976 5.547 4.570 0.001 0.000 0.369 88 c C 0.312 174.284 174.090 -0.197 0.000 1.241 88 c CA -0.566 55.465 56.329 -0.497 0.000 2.413 88 c CB 0.140 41.944 42.510 -1.178 0.000 2.451 88 c HN 1.013 nan 8.230 nan 0.000 0.595 89 A N 1.342 123.972 122.820 -0.316 0.000 2.539 89 A HA 0.899 5.220 4.320 0.001 0.000 0.296 89 A C -0.448 176.963 177.584 -0.289 0.000 1.073 89 A CA -0.182 51.587 52.037 -0.447 0.000 0.700 89 A CB 1.802 20.398 19.000 -0.674 0.000 1.296 89 A HN 1.338 nan 8.150 nan 0.000 0.405 90 T N 0.235 114.634 114.554 -0.258 0.000 2.739 90 T HA 0.543 4.893 4.350 0.001 0.000 0.303 90 T C -1.795 172.886 174.700 -0.031 0.000 1.389 90 T CA -0.369 61.670 62.100 -0.101 0.000 1.001 90 T CB 0.965 69.767 68.868 -0.109 0.000 1.436 90 T HN 0.795 nan 8.240 nan 0.000 0.500 91 W N 2.379 123.592 121.300 -0.145 0.000 2.375 91 W HA 0.503 5.164 4.660 0.001 0.000 0.336 91 W C -0.240 176.180 176.519 -0.165 0.000 1.160 91 W CA 0.375 57.638 57.345 -0.137 0.000 1.266 91 W CB 0.804 30.231 29.460 -0.054 0.000 1.195 91 W HN 0.925 nan 8.180 nan 0.000 0.599 92 D N 2.419 122.080 120.400 -1.233 0.000 10.807 92 D HA -0.231 4.409 4.640 0.001 0.000 0.359 92 D C -1.131 174.806 176.300 -0.605 0.000 3.110 92 D CA 0.957 54.397 54.000 -0.934 0.000 2.589 92 D CB 0.195 40.685 40.800 -0.518 0.000 1.188 92 D HN 0.588 nan 8.370 nan 0.000 0.949 96 V N 2.778 122.653 119.914 -0.065 0.000 2.555 96 V HA 0.421 4.542 4.120 0.001 0.000 0.286 96 V C -0.104 175.875 176.094 -0.191 0.000 1.044 96 V CA -0.302 61.992 62.300 -0.011 0.000 1.026 96 V CB 0.834 32.765 31.823 0.181 0.000 0.981 96 V HN 0.671 nan 8.190 nan 0.000 0.480 97 V N 6.474 126.174 119.914 -0.356 0.000 2.604 97 V HA 0.667 4.788 4.120 0.001 0.000 0.305 97 V C -1.109 174.842 176.094 -0.238 0.000 1.043 97 V CA -0.504 61.633 62.300 -0.271 0.000 0.888 97 V CB 1.807 33.367 31.823 -0.438 0.000 0.995 97 V HN 0.653 nan 8.190 nan 0.000 0.429 98 F N 3.667 123.589 119.950 -0.048 0.000 2.492 98 F HA 0.776 5.303 4.527 0.001 0.000 0.327 98 F C 1.024 176.841 175.800 0.029 0.000 1.079 98 F CA 0.020 58.014 58.000 -0.011 0.000 0.967 98 F CB 2.045 41.025 39.000 -0.033 0.000 1.169 98 F HN 0.684 nan 8.300 nan 0.000 0.472 99 G N 0.629 109.576 108.800 0.245 0.000 2.569 99 G HA2 0.360 4.320 3.960 0.001 0.000 0.249 99 G HA3 0.360 4.320 3.960 0.001 0.000 0.249 99 G C 1.002 176.084 174.900 0.303 0.000 1.216 99 G CA -0.165 45.055 45.100 0.200 0.000 0.845 99 G HN 0.938 nan 8.290 nan 0.000 0.568 100 G N -0.363 108.561 108.800 0.207 0.000 2.469 100 G HA2 0.383 4.343 3.960 0.001 0.000 0.220 100 G HA3 0.383 4.343 3.960 0.001 0.000 0.220 100 G C 1.050 176.086 174.900 0.226 0.000 1.136 100 G CA 1.126 46.347 45.100 0.201 0.000 0.759 100 G HN 2.094 nan 8.290 nan 0.000 0.562 101 G N -2.869 106.010 108.800 0.132 0.000 2.617 101 G HA2 0.287 4.247 3.960 0.001 0.000 0.686 101 G HA3 0.287 4.247 3.960 0.001 0.000 0.686 101 G C -0.688 174.179 174.900 -0.056 0.000 1.214 101 G CA -0.293 44.705 45.100 -0.171 0.000 0.796 101 G HN 0.685 nan 8.290 nan 0.000 0.654 102 T N 1.338 115.861 114.554 -0.052 0.000 2.906 102 T HA 0.479 4.830 4.350 0.001 0.000 0.302 102 T C 0.067 174.816 174.700 0.082 0.000 1.002 102 T CA -0.595 61.533 62.100 0.048 0.000 0.988 102 T CB 1.472 70.398 68.868 0.097 0.000 0.972 102 T HN 0.757 nan 8.240 nan 0.000 0.447 103 K N 3.798 124.235 120.400 0.061 0.000 2.378 103 K HA 0.360 4.680 4.320 0.001 0.000 0.288 103 K C -0.580 176.079 176.600 0.099 0.000 1.057 103 K CA -0.426 55.917 56.287 0.092 0.000 0.971 103 K CB 0.040 32.578 32.500 0.065 0.000 0.975 103 K HN 0.570 nan 8.250 nan 0.000 0.475 104 L N 4.685 126.001 121.223 0.155 0.000 2.264 104 L HA 0.521 4.862 4.340 0.001 0.000 0.289 104 L C 0.136 177.064 176.870 0.096 0.000 1.044 104 L CA 0.295 55.188 54.840 0.088 0.000 0.807 104 L CB 0.850 42.937 42.059 0.046 0.000 1.192 104 L HN 0.965 nan 8.230 nan 0.000 0.425 105 T N 4.051 118.638 114.554 0.055 0.000 2.819 105 T HA 0.797 5.148 4.350 0.001 0.000 0.271 105 T C -0.328 174.395 174.700 0.037 0.000 0.986 105 T CA -0.656 61.476 62.100 0.054 0.000 0.989 105 T CB 0.769 69.663 68.868 0.044 0.000 1.396 105 T HN 0.550 nan 8.240 nan 0.000 0.597 113 P HA 0.701 nan 4.420 nan 0.000 0.281 113 P C -0.203 177.084 177.300 -0.022 0.000 1.281 113 P CA -0.240 62.808 63.100 -0.087 0.000 0.811 113 P CB 1.571 33.081 31.700 -0.318 0.000 1.154 114 S N -1.150 114.561 115.700 0.018 0.000 2.619 114 S HA 0.497 4.968 4.470 0.001 0.000 0.280 114 S C -0.918 173.686 174.600 0.007 0.000 1.150 114 S CA -0.667 57.538 58.200 0.010 0.000 0.978 114 S CB 0.874 64.092 63.200 0.030 0.000 1.041 114 S HN 0.129 nan 8.310 nan 0.000 0.485 115 V N 3.068 122.967 119.914 -0.025 0.000 2.383 115 V HA 0.337 4.457 4.120 0.001 0.000 0.261 115 V C 0.187 176.249 176.094 -0.054 0.000 0.987 115 V CA -0.551 61.726 62.300 -0.038 0.000 0.853 115 V CB 0.441 32.222 31.823 -0.070 0.000 1.095 115 V HN 1.012 nan 8.190 nan 0.000 0.461 116 T N 4.518 119.047 114.554 -0.041 0.000 2.926 116 T HA 0.433 4.783 4.350 0.001 0.000 0.307 116 T C -0.248 174.392 174.700 -0.100 0.000 1.059 116 T CA 0.230 62.272 62.100 -0.098 0.000 1.122 116 T CB 1.496 70.322 68.868 -0.071 0.000 0.972 116 T HN 0.275 nan 8.240 nan 0.000 0.545 117 L N 1.446 122.550 121.223 -0.198 0.000 2.256 117 L HA 0.870 5.211 4.340 0.001 0.000 0.261 117 L C -1.535 175.177 176.870 -0.264 0.000 1.022 117 L CA -1.064 53.705 54.840 -0.118 0.000 0.828 117 L CB 1.666 43.670 42.059 -0.092 0.000 1.374 117 L HN 0.652 nan 8.230 nan 0.000 0.436 118 F N 1.249 121.205 119.950 0.010 0.000 2.654 118 F HA 0.661 5.188 4.527 0.001 0.000 0.308 118 F C -2.316 173.488 175.800 0.006 0.000 1.108 118 F CA -0.954 57.051 58.000 0.008 0.000 0.957 118 F CB 2.042 41.031 39.000 -0.019 0.000 1.309 118 F HN 0.361 nan 8.300 nan 0.000 0.446 119 P HA 0.430 nan 4.420 nan 0.000 0.286 119 P C -2.885 174.332 177.300 -0.139 0.000 1.292 119 P CA -2.151 60.972 63.100 0.040 0.000 0.842 119 P CB 0.674 32.509 31.700 0.225 0.000 1.207 120 P HA 0.038 nan 4.420 nan 0.000 0.265 120 P C 0.255 177.430 177.300 -0.208 0.000 1.193 120 P CA 0.342 63.186 63.100 -0.427 0.000 0.765 120 P CB 0.012 31.279 31.700 -0.722 0.000 0.823 121 S N 0.893 116.531 115.700 -0.103 0.000 2.592 121 S HA 0.130 4.600 4.470 0.001 0.000 0.271 121 S C 1.247 175.848 174.600 0.002 0.000 1.326 121 S CA -0.048 58.138 58.200 -0.023 0.000 1.024 121 S CB 0.420 63.602 63.200 -0.030 0.000 0.921 121 S HN 0.434 nan 8.310 nan 0.000 0.527 122 S N -0.013 115.715 115.700 0.046 0.000 2.603 122 S HA -0.034 4.437 4.470 0.001 0.000 0.229 122 S C 1.264 175.885 174.600 0.035 0.000 0.972 122 S CA 0.644 58.881 58.200 0.061 0.000 0.935 122 S CB -0.497 62.751 63.200 0.079 0.000 0.769 122 S HN 0.872 nan 8.310 nan 0.000 0.536 123 E N 1.232 121.440 120.200 0.014 0.000 2.170 123 E HA -0.052 4.299 4.350 0.001 0.000 0.191 123 E C 2.053 178.650 176.600 -0.004 0.000 0.981 123 E CA 0.504 56.906 56.400 0.005 0.000 0.830 123 E CB -0.049 29.648 29.700 -0.004 0.000 0.775 123 E HN 0.723 nan 8.360 nan 0.000 0.470 124 E N 0.301 120.491 120.200 -0.017 0.000 2.112 124 E HA -0.121 4.230 4.350 0.001 0.000 0.190 124 E C 2.182 178.771 176.600 -0.019 0.000 0.979 124 E CA 0.386 56.767 56.400 -0.031 0.000 0.814 124 E CB 0.121 29.785 29.700 -0.060 0.000 0.762 124 E HN 0.263 nan 8.360 nan 0.000 0.460 125 L N 0.741 121.962 121.223 -0.003 0.000 2.046 125 L HA -0.203 4.137 4.340 0.001 0.000 0.208 125 L C 2.773 179.666 176.870 0.038 0.000 1.077 125 L CA 1.181 56.042 54.840 0.035 0.000 0.747 125 L CB -0.417 41.696 42.059 0.091 0.000 0.896 125 L HN 0.169 nan 8.230 nan 0.000 0.432 126 Q N 0.816 120.635 119.800 0.032 0.000 2.096 126 Q HA -0.162 4.178 4.340 0.001 0.000 0.204 126 Q C 1.880 177.889 176.000 0.015 0.000 0.982 126 Q CA 1.901 57.719 55.803 0.026 0.000 0.850 126 Q CB -0.270 28.481 28.738 0.022 0.000 0.901 126 Q HN 0.442 nan 8.270 nan 0.000 0.422 127 A N -0.298 122.525 122.820 0.005 0.000 2.265 127 A HA 0.100 4.421 4.320 0.001 0.000 0.213 127 A C 0.514 178.097 177.584 -0.002 0.000 1.255 127 A CA 0.680 52.715 52.037 -0.002 0.000 0.862 127 A CB -0.648 18.345 19.000 -0.012 0.000 0.852 127 A HN 0.635 nan 8.150 nan 0.000 0.484 128 N N -2.412 116.293 118.700 0.008 0.000 2.828 128 N HA -0.145 4.595 4.740 0.001 0.000 0.248 128 N C -0.207 175.305 175.510 0.004 0.000 1.044 128 N CA 1.507 54.565 53.050 0.012 0.000 0.851 128 N CB -1.224 37.269 38.487 0.009 0.000 1.136 128 N HN 0.422 nan 8.380 nan 0.000 0.572 129 K N -1.229 119.165 120.400 -0.010 0.000 2.433 129 K HA 0.970 5.291 4.320 0.001 0.000 0.252 129 K C -1.423 175.145 176.600 -0.054 0.000 1.015 129 K CA -0.049 56.221 56.287 -0.029 0.000 0.860 129 K CB 1.929 34.406 32.500 -0.039 0.000 1.359 129 K HN 0.439 nan 8.250 nan 0.000 0.452 130 A N 0.907 123.675 122.820 -0.086 0.000 2.547 130 A HA 0.737 5.058 4.320 0.001 0.000 0.297 130 A C -1.066 176.407 177.584 -0.185 0.000 1.056 130 A CA -0.503 51.437 52.037 -0.161 0.000 0.688 130 A CB 2.103 20.993 19.000 -0.183 0.000 1.282 130 A HN 0.624 nan 8.150 nan 0.000 0.400 131 T N 1.205 115.629 114.554 -0.216 0.000 2.991 131 T HA 0.612 4.963 4.350 0.001 0.000 0.303 131 T C -0.565 174.023 174.700 -0.187 0.000 1.015 131 T CA -0.057 61.940 62.100 -0.171 0.000 1.007 131 T CB 1.179 70.006 68.868 -0.069 0.000 1.034 131 T HN 1.726 nan 8.240 nan 0.000 0.446 132 L N 3.204 124.315 121.223 -0.187 0.000 2.264 132 L HA 0.848 5.189 4.340 0.001 0.000 0.287 132 L C 0.124 177.020 176.870 0.044 0.000 1.039 132 L CA -0.845 53.971 54.840 -0.039 0.000 0.829 132 L CB 0.166 42.292 42.059 0.112 0.000 1.211 132 L HN 0.716 nan 8.230 nan 0.000 0.427 133 V N 2.721 122.651 119.914 0.028 0.000 2.368 133 V HA 0.304 4.424 4.120 0.001 0.000 0.266 133 V C 0.488 176.593 176.094 0.019 0.000 1.045 133 V CA -0.643 61.566 62.300 -0.152 0.000 0.899 133 V CB 0.901 32.627 31.823 -0.163 0.000 1.006 133 V HN 0.973 nan 8.190 nan 0.000 0.470 134 c N 8.063 126.664 118.600 0.001 0.000 2.251 134 c HA 0.647 5.218 4.570 0.001 0.000 0.323 134 c C -0.046 174.043 174.090 -0.000 0.000 1.241 134 c CA -0.675 55.701 56.329 0.078 0.000 1.601 134 c CB -1.075 41.562 42.510 0.212 0.000 2.251 134 c HN 0.847 nan 8.230 nan 0.000 0.488 135 L N 6.619 127.859 121.223 0.030 0.000 2.352 135 L HA 0.727 5.068 4.340 0.001 0.000 0.269 135 L C -0.211 176.695 176.870 0.060 0.000 1.034 135 L CA -0.686 54.185 54.840 0.051 0.000 0.806 135 L CB 1.256 43.371 42.059 0.093 0.000 1.244 135 L HN 0.479 nan 8.230 nan 0.000 0.447 136 I N 0.863 121.493 120.570 0.099 0.000 2.607 136 I HA 0.496 4.667 4.170 0.001 0.000 0.290 136 I C -0.562 175.703 176.117 0.247 0.000 1.129 136 I CA -0.237 61.130 61.300 0.112 0.000 1.042 136 I CB 2.199 40.224 38.000 0.041 0.000 1.242 136 I HN 0.752 nan 8.210 nan 0.000 0.421 137 S N 1.602 117.465 115.700 0.272 0.000 2.656 137 S HA 0.558 5.029 4.470 0.001 0.000 0.273 137 S C -0.560 174.218 174.600 0.297 0.000 1.168 137 S CA -0.658 57.716 58.200 0.290 0.000 0.817 137 S CB 2.057 65.347 63.200 0.150 0.000 1.146 137 S HN 0.707 nan 8.310 nan 0.000 0.475 138 D N -0.417 120.073 120.400 0.150 0.000 2.983 138 D HA -0.124 4.517 4.640 0.001 0.000 0.225 138 D C -0.292 176.096 176.300 0.146 0.000 1.174 138 D CA 1.800 55.859 54.000 0.099 0.000 0.831 138 D CB -1.760 39.092 40.800 0.086 0.000 1.104 138 D HN 0.611 nan 8.370 nan 0.000 0.421 139 F N -1.237 118.773 119.950 0.099 0.000 2.440 139 F HA 0.733 5.261 4.527 0.001 0.000 0.328 139 F C -0.506 175.434 175.800 0.234 0.000 1.070 139 F CA -1.270 56.769 58.000 0.064 0.000 1.011 139 F CB 1.286 40.208 39.000 -0.131 0.000 1.226 139 F HN -0.089 nan 8.300 nan 0.000 0.491 140 Y N 2.313 122.772 120.300 0.265 0.000 2.424 140 Y HA 0.427 4.978 4.550 0.001 0.000 0.323 140 Y C -2.676 173.368 175.900 0.239 0.000 1.174 140 Y CA -1.924 56.264 58.100 0.147 0.000 1.060 140 Y CB 1.653 40.146 38.460 0.055 0.000 1.314 140 Y HN 0.700 nan 8.280 nan 0.000 0.439 141 P HA 0.294 nan 4.420 nan 0.000 0.274 141 P C -0.203 176.862 177.300 -0.391 0.000 1.256 141 P CA -0.311 62.224 63.100 -0.941 0.000 0.795 141 P CB 0.948 32.238 31.700 -0.683 0.000 1.038 142 G N -0.514 107.849 108.800 -0.728 0.000 3.343 142 G HA2 0.525 4.485 3.960 0.001 0.000 0.279 142 G HA3 0.525 4.485 3.960 0.001 0.000 0.279 142 G C -0.317 174.569 174.900 -0.023 0.000 0.919 142 G CA -0.007 44.692 45.100 -0.668 0.000 1.812 142 G HN 0.743 nan 8.290 nan 0.000 0.584 143 A N 0.389 123.341 122.820 0.220 0.000 2.605 143 A HA 0.847 5.167 4.320 0.001 0.000 0.294 143 A C -0.705 176.907 177.584 0.046 0.000 1.062 143 A CA -0.115 51.995 52.037 0.122 0.000 0.682 143 A CB 1.420 20.426 19.000 0.010 0.000 1.278 143 A HN 1.746 nan 8.150 nan 0.000 0.410 144 V N -2.248 117.666 119.914 0.001 0.000 3.253 144 V HA 0.976 5.096 4.120 0.001 0.000 0.300 144 V C -0.501 175.583 176.094 -0.017 0.000 1.398 144 V CA 0.051 62.319 62.300 -0.053 0.000 1.067 144 V CB 0.997 32.697 31.823 -0.205 0.000 1.102 144 V HN 1.997 nan 8.190 nan 0.000 0.455 145 T N -0.392 114.150 114.554 -0.020 0.000 2.883 145 T HA 0.881 5.231 4.350 0.001 0.000 0.296 145 T C -1.486 173.220 174.700 0.011 0.000 1.117 145 T CA -0.121 61.983 62.100 0.007 0.000 1.006 145 T CB 1.839 70.711 68.868 0.008 0.000 1.191 145 T HN 1.689 nan 8.240 nan 0.000 0.508 146 V N 0.649 120.590 119.914 0.045 0.000 3.178 146 V HA 1.003 5.124 4.120 0.001 0.000 0.302 146 V C -0.738 175.421 176.094 0.109 0.000 1.262 146 V CA -0.841 61.501 62.300 0.070 0.000 1.030 146 V CB 1.598 33.501 31.823 0.134 0.000 1.074 146 V HN 1.449 nan 8.190 nan 0.000 0.438 147 A N 0.984 123.876 122.820 0.119 0.000 2.565 147 A HA 0.721 5.042 4.320 0.001 0.000 0.298 147 A C -2.370 175.316 177.584 0.171 0.000 1.062 147 A CA -0.510 51.636 52.037 0.182 0.000 0.723 147 A CB 0.966 20.028 19.000 0.104 0.000 1.282 147 A HN 0.754 nan 8.150 nan 0.000 0.400 148 W N 1.526 122.851 121.300 0.042 0.000 2.478 148 W HA 0.763 5.424 4.660 0.001 0.000 0.318 148 W C 0.349 176.924 176.519 0.094 0.000 1.062 148 W CA -0.077 57.306 57.345 0.065 0.000 1.210 148 W CB 1.916 31.402 29.460 0.045 0.000 1.325 148 W HN 0.812 nan 8.180 nan 0.000 0.496 149 K N 1.838 122.402 120.400 0.274 0.000 2.587 149 K HA 0.791 5.112 4.320 0.001 0.000 0.276 149 K C -1.259 175.454 176.600 0.188 0.000 0.956 149 K CA -0.583 55.830 56.287 0.209 0.000 0.857 149 K CB 1.705 34.272 32.500 0.112 0.000 1.431 149 K HN 0.492 nan 8.250 nan 0.000 0.420 158 G N 0.213 108.972 108.800 -0.069 0.000 2.296 158 G HA2 0.173 4.133 3.960 0.001 0.000 0.188 158 G HA3 0.173 4.133 3.960 0.001 0.000 0.188 158 G C 0.528 175.298 174.900 -0.216 0.000 1.000 158 G CA 0.425 45.448 45.100 -0.129 0.000 0.672 158 G HN 2.269 nan 8.290 nan 0.000 0.483 159 V N -0.463 119.327 119.914 -0.207 0.000 2.488 159 V HA 0.771 4.892 4.120 0.001 0.000 0.277 159 V C -0.233 175.783 176.094 -0.129 0.000 1.046 159 V CA -0.862 61.276 62.300 -0.270 0.000 0.986 159 V CB 1.571 33.289 31.823 -0.176 0.000 0.989 159 V HN 0.230 nan 8.190 nan 0.000 0.475 160 E N 3.269 123.403 120.200 -0.110 0.000 2.199 160 E HA 0.672 5.023 4.350 0.001 0.000 0.269 160 E C -0.686 175.951 176.600 0.061 0.000 0.899 160 E CA -0.504 55.879 56.400 -0.029 0.000 0.772 160 E CB 2.367 32.028 29.700 -0.065 0.000 1.155 160 E HN 0.863 nan 8.360 nan 0.000 0.408 161 T N 1.007 115.605 114.554 0.073 0.000 2.956 161 T HA 0.392 4.742 4.350 0.001 0.000 0.312 161 T C -0.141 174.621 174.700 0.103 0.000 1.151 161 T CA -0.806 61.367 62.100 0.121 0.000 1.024 161 T CB 1.741 70.679 68.868 0.117 0.000 1.140 161 T HN 0.538 nan 8.240 nan 0.000 0.473 162 T N -0.290 114.342 114.554 0.130 0.000 2.897 162 T HA 0.601 4.951 4.350 0.001 0.000 0.278 162 T C 0.337 175.109 174.700 0.119 0.000 0.981 162 T CA -0.761 61.406 62.100 0.113 0.000 0.973 162 T CB 0.628 69.574 68.868 0.129 0.000 1.092 162 T HN 0.458 nan 8.240 nan 0.000 0.543 163 T N 3.112 117.732 114.554 0.109 0.000 2.898 163 T HA 0.339 4.689 4.350 0.001 0.000 0.301 163 T C -2.238 172.569 174.700 0.179 0.000 1.049 163 T CA -0.597 61.580 62.100 0.128 0.000 1.095 163 T CB -0.062 68.867 68.868 0.103 0.000 0.976 163 T HN 0.496 nan 8.240 nan 0.000 0.539 164 P HA 0.166 nan 4.420 nan 0.000 0.265 164 P C -0.702 176.736 177.300 0.231 0.000 1.187 164 P CA -0.066 63.256 63.100 0.370 0.000 0.766 164 P CB 0.384 32.377 31.700 0.489 0.000 0.820 165 S N -0.461 115.299 115.700 0.100 0.000 2.541 165 S HA 0.745 5.216 4.470 0.001 0.000 0.271 165 S C -0.599 173.710 174.600 -0.486 0.000 1.133 165 S CA -1.053 57.055 58.200 -0.153 0.000 0.876 165 S CB 1.041 64.208 63.200 -0.055 0.000 1.105 165 S HN 0.411 nan 8.310 nan 0.000 0.470 166 K N 1.546 121.575 120.400 -0.619 0.000 2.322 166 K HA 0.494 4.814 4.320 0.001 0.000 0.283 166 K C 0.115 176.525 176.600 -0.318 0.000 1.042 166 K CA -0.440 55.430 56.287 -0.695 0.000 0.958 166 K CB -0.193 31.999 32.500 -0.513 0.000 0.984 166 K HN 0.785 nan 8.250 nan 0.000 0.473 167 Q N 0.782 120.435 119.800 -0.245 0.000 2.249 167 Q HA 0.353 4.693 4.340 0.001 0.000 0.226 167 Q C 0.313 176.261 176.000 -0.087 0.000 0.983 167 Q CA -0.764 54.966 55.803 -0.120 0.000 0.930 167 Q CB 1.330 30.021 28.738 -0.078 0.000 1.193 167 Q HN 0.767 nan 8.270 nan 0.000 0.508 171 N N -1.677 116.999 118.700 -0.039 0.000 2.900 171 N HA -0.215 4.525 4.740 0.001 0.000 0.240 171 N C 0.212 175.751 175.510 0.048 0.000 0.953 171 N CA 1.863 54.901 53.050 -0.020 0.000 0.950 171 N CB -1.458 37.004 38.487 -0.042 0.000 1.102 171 N HN 0.973 nan 8.380 nan 0.000 0.593 172 K N -0.384 120.035 120.400 0.032 0.000 2.155 172 K HA 0.584 4.905 4.320 0.001 0.000 0.237 172 K C 0.042 176.676 176.600 0.057 0.000 1.040 172 K CA 0.195 56.540 56.287 0.098 0.000 0.912 172 K CB 0.282 32.797 32.500 0.024 0.000 1.137 172 K HN 0.162 nan 8.250 nan 0.000 0.498 173 Y N -1.507 118.485 120.300 -0.512 0.000 2.602 173 Y HA 0.653 5.203 4.550 0.001 0.000 0.330 173 Y C 0.295 175.850 175.900 -0.576 0.000 1.114 173 Y CA -1.039 56.654 58.100 -0.678 0.000 1.182 173 Y CB 2.401 40.221 38.460 -1.067 0.000 1.305 173 Y HN 0.782 nan 8.280 nan 0.000 0.502 174 A N 0.691 123.477 122.820 -0.057 0.000 2.408 174 A HA 0.887 5.207 4.320 0.001 0.000 0.295 174 A C -1.438 176.338 177.584 0.321 0.000 1.040 174 A CA -0.215 51.932 52.037 0.183 0.000 0.707 174 A CB 0.740 19.782 19.000 0.070 0.000 1.235 174 A HN 0.875 nan 8.150 nan 0.000 0.418 175 A N 1.254 124.313 122.820 0.399 0.000 2.430 175 A HA 0.979 5.299 4.320 0.001 0.000 0.300 175 A C -0.174 177.530 177.584 0.200 0.000 1.124 175 A CA -0.479 51.730 52.037 0.287 0.000 0.766 175 A CB 1.531 20.694 19.000 0.272 0.000 1.328 175 A HN 1.338 nan 8.150 nan 0.000 0.424 176 S N -0.415 115.397 115.700 0.187 0.000 2.595 176 S HA 0.836 5.307 4.470 0.001 0.000 0.281 176 S C -0.721 173.995 174.600 0.192 0.000 1.117 176 S CA -0.631 57.675 58.200 0.177 0.000 0.873 176 S CB 1.772 65.158 63.200 0.310 0.000 1.108 176 S HN 1.102 nan 8.310 nan 0.000 0.477 177 S N 0.873 116.629 115.700 0.092 0.000 2.592 177 S HA 0.628 5.098 4.470 0.001 0.000 0.275 177 S C -2.256 172.363 174.600 0.031 0.000 1.169 177 S CA -0.489 57.827 58.200 0.194 0.000 0.958 177 S CB 0.420 63.797 63.200 0.294 0.000 1.095 177 S HN 0.546 nan 8.310 nan 0.000 0.471 178 Y N 2.291 122.544 120.300 -0.079 0.000 2.376 178 Y HA 0.678 5.229 4.550 0.001 0.000 0.340 178 Y C 0.541 176.084 175.900 -0.596 0.000 0.965 178 Y CA -0.860 57.100 58.100 -0.234 0.000 1.078 178 Y CB 1.591 39.955 38.460 -0.160 0.000 1.193 178 Y HN 0.656 nan 8.280 nan 0.000 0.452 179 L N 1.800 122.547 121.223 -0.794 0.000 2.294 179 L HA 0.764 5.105 4.340 0.001 0.000 0.283 179 L C 0.117 176.701 176.870 -0.477 0.000 1.015 179 L CA -1.001 53.264 54.840 -0.959 0.000 0.831 179 L CB 0.389 41.383 42.059 -1.777 0.000 1.217 179 L HN 0.724 nan 8.230 nan 0.000 0.420 180 S N 1.613 117.123 115.700 -0.316 0.000 2.617 180 S HA 0.976 5.447 4.470 0.001 0.000 0.269 180 S C 0.388 174.877 174.600 -0.186 0.000 1.292 180 S CA 0.449 58.526 58.200 -0.205 0.000 1.010 180 S CB 1.327 64.439 63.200 -0.147 0.000 0.944 180 S HN 2.168 nan 8.310 nan 0.000 0.536 181 L N 0.277 121.418 121.223 -0.137 0.000 2.963 181 L HA 0.899 5.240 4.340 0.001 0.000 0.273 181 L C -0.007 176.841 176.870 -0.037 0.000 1.078 181 L CA -0.848 53.944 54.840 -0.080 0.000 0.970 181 L CB 0.646 42.651 42.059 -0.090 0.000 1.564 181 L HN 0.911 nan 8.230 nan 0.000 0.381 182 T N -3.133 111.432 114.554 0.019 0.000 2.950 182 T HA 0.670 5.021 4.350 0.001 0.000 0.288 182 T C -1.979 172.778 174.700 0.094 0.000 1.035 182 T CA -1.127 60.997 62.100 0.040 0.000 1.028 182 T CB 1.562 70.458 68.868 0.047 0.000 1.109 182 T HN 0.609 nan 8.240 nan 0.000 0.514 183 P HA -0.102 nan 4.420 nan 0.000 0.218 183 P C 0.904 178.325 177.300 0.202 0.000 1.146 183 P CA 1.177 64.373 63.100 0.161 0.000 0.820 183 P CB 0.123 31.892 31.700 0.114 0.000 0.778 184 E N -0.904 119.386 120.200 0.149 0.000 2.060 184 E HA -0.076 4.274 4.350 0.001 0.000 0.189 184 E C 2.116 178.820 176.600 0.173 0.000 0.974 184 E CA 0.792 57.273 56.400 0.135 0.000 0.808 184 E CB -0.860 28.894 29.700 0.090 0.000 0.768 184 E HN 0.305 nan 8.360 nan 0.000 0.453 185 Q N -0.661 119.251 119.800 0.187 0.000 2.248 185 Q HA -0.204 4.137 4.340 0.001 0.000 0.208 185 Q C 1.557 177.796 176.000 0.398 0.000 0.984 185 Q CA 1.233 57.178 55.803 0.235 0.000 0.875 185 Q CB -0.197 28.658 28.738 0.195 0.000 0.910 185 Q HN 0.353 nan 8.270 nan 0.000 0.433 186 W N 1.514 122.926 121.300 0.187 0.000 2.441 186 W HA -0.062 4.599 4.660 0.001 0.000 0.302 186 W C 1.610 178.251 176.519 0.203 0.000 1.191 186 W CA 0.995 58.505 57.345 0.275 0.000 1.327 186 W CB -0.088 29.475 29.460 0.171 0.000 1.128 186 W HN -0.109 nan 8.180 nan 0.000 0.522 187 K N 0.227 120.709 120.400 0.137 0.000 2.032 187 K HA -0.154 4.166 4.320 0.001 0.000 0.209 187 K C 1.384 177.965 176.600 -0.032 0.000 1.048 187 K CA 1.701 57.956 56.287 -0.054 0.000 0.927 187 K CB -0.873 31.628 32.500 0.001 0.000 0.712 187 K HN 0.086 nan 8.250 nan 0.000 0.441 188 S N 0.333 116.062 115.700 0.047 0.000 4.120 188 S HA 0.232 4.703 4.470 0.001 0.000 0.215 188 S C -0.276 174.333 174.600 0.015 0.000 1.347 188 S CA -0.247 57.970 58.200 0.029 0.000 0.889 188 S CB -0.877 62.356 63.200 0.054 0.000 1.585 188 S HN 0.451 nan 8.310 nan 0.000 0.447 189 H N -1.632 117.399 119.070 -0.064 0.000 2.938 189 H HA 0.730 5.287 4.556 0.001 0.000 0.273 189 H C 0.553 175.760 175.328 -0.201 0.000 1.380 189 H CA -0.352 55.603 56.048 -0.155 0.000 1.314 189 H CB -0.028 29.553 29.762 -0.301 0.000 1.880 189 H HN 0.597 nan 8.280 nan 0.000 0.489 190 R N 0.558 120.935 120.500 -0.205 0.000 2.056 190 R HA 0.562 4.903 4.340 0.001 0.000 0.227 190 R C 1.686 177.864 176.300 -0.202 0.000 1.149 190 R CA 3.225 59.223 56.100 -0.170 0.000 0.937 190 R CB -0.798 29.426 30.300 -0.127 0.000 0.835 190 R HN 2.264 nan 8.270 nan 0.000 0.430 191 S N -3.852 111.687 115.700 -0.268 0.000 2.672 191 S HA 0.664 5.135 4.470 0.001 0.000 0.271 191 S C -1.480 172.911 174.600 -0.348 0.000 1.171 191 S CA -0.831 57.234 58.200 -0.226 0.000 0.817 191 S CB 0.720 63.871 63.200 -0.082 0.000 1.150 191 S HN 0.514 nan 8.310 nan 0.000 0.478 192 Y N 0.866 121.210 120.300 0.074 0.000 2.462 192 Y HA 0.677 5.228 4.550 0.001 0.000 0.346 192 Y C 0.643 176.490 175.900 -0.089 0.000 0.976 192 Y CA -0.442 57.692 58.100 0.057 0.000 1.044 192 Y CB 2.553 41.126 38.460 0.189 0.000 1.230 192 Y HN 1.029 nan 8.280 nan 0.000 0.455 193 S N -0.048 115.641 115.700 -0.018 0.000 2.766 193 S HA 0.656 5.127 4.470 0.001 0.000 0.307 193 S C -0.866 173.391 174.600 -0.573 0.000 1.121 193 S CA -0.698 57.375 58.200 -0.213 0.000 0.980 193 S CB 1.821 64.939 63.200 -0.137 0.000 1.159 193 S HN 0.774 nan 8.310 nan 0.000 0.546 194 c N 1.489 119.801 118.600 -0.479 0.000 3.392 194 c HA 0.654 5.225 4.570 0.001 0.000 0.217 194 c C 0.382 174.296 174.090 -0.294 0.000 1.222 194 c CA 0.198 56.176 56.329 -0.585 0.000 1.200 194 c CB -0.716 41.465 42.510 -0.549 0.000 1.818 194 c HN 1.064 nan 8.230 nan 0.000 0.586 195 Q N 1.567 121.233 119.800 -0.223 0.000 2.337 195 Q HA 0.448 4.789 4.340 0.001 0.000 0.255 195 Q C -0.396 175.550 176.000 -0.091 0.000 1.205 195 Q CA 0.439 56.169 55.803 -0.122 0.000 0.902 195 Q CB 0.258 28.949 28.738 -0.079 0.000 1.433 195 Q HN 0.729 nan 8.270 nan 0.000 0.471 196 V N 4.134 123.993 119.914 -0.091 0.000 2.257 196 V HA 0.234 4.354 4.120 0.001 0.000 0.269 196 V C 0.414 176.469 176.094 -0.065 0.000 1.040 196 V CA -0.582 61.670 62.300 -0.080 0.000 0.813 196 V CB 0.589 32.347 31.823 -0.108 0.000 1.065 196 V HN 0.913 nan 8.190 nan 0.000 0.457 197 T N 1.637 116.168 114.554 -0.037 0.000 2.802 197 T HA 0.123 4.474 4.350 0.001 0.000 0.305 197 T C 0.743 175.462 174.700 0.033 0.000 1.053 197 T CA -0.008 62.086 62.100 -0.010 0.000 1.058 197 T CB 0.875 69.736 68.868 -0.012 0.000 0.988 197 T HN 0.768 nan 8.240 nan 0.000 0.539 198 H N 0.112 119.130 119.070 -0.086 0.000 3.124 198 H HA 0.348 4.905 4.556 0.001 0.000 0.250 198 H C 0.738 176.031 175.328 -0.058 0.000 1.184 198 H CA 0.775 56.767 56.048 -0.093 0.000 1.013 198 H CB -0.150 29.555 29.762 -0.093 0.000 1.891 198 H HN 1.046 nan 8.280 nan 0.000 0.687 204 T N 2.742 117.291 114.554 -0.009 0.000 2.972 204 T HA 0.292 4.642 4.350 0.001 0.000 0.245 204 T C 0.598 175.272 174.700 -0.043 0.000 0.977 204 T CA 0.318 62.400 62.100 -0.031 0.000 1.266 204 T CB -0.680 68.168 68.868 -0.034 0.000 0.985 204 T HN 0.441 nan 8.240 nan 0.000 0.605 205 V N 4.084 123.967 119.914 -0.053 0.000 2.470 205 V HA 0.258 4.379 4.120 0.001 0.000 0.276 205 V C 0.520 176.567 176.094 -0.078 0.000 1.040 205 V CA -0.210 62.054 62.300 -0.060 0.000 1.008 205 V CB 0.776 32.560 31.823 -0.065 0.000 0.990 205 V HN 0.729 nan 8.190 nan 0.000 0.477 206 E N 3.806 123.960 120.200 -0.076 0.000 2.336 206 E HA 0.829 5.180 4.350 0.001 0.000 0.267 206 E C -0.452 176.093 176.600 -0.092 0.000 0.906 206 E CA -0.551 55.792 56.400 -0.096 0.000 0.781 206 E CB 1.996 31.642 29.700 -0.090 0.000 1.261 206 E HN 0.700 nan 8.360 nan 0.000 0.436 207 K N 0.647 120.980 120.400 -0.112 0.000 2.522 207 K HA 0.776 5.096 4.320 0.001 0.000 0.275 207 K C -0.962 175.582 176.600 -0.094 0.000 1.006 207 K CA -0.493 55.737 56.287 -0.096 0.000 0.890 207 K CB 1.906 34.346 32.500 -0.101 0.000 1.475 207 K HN 0.472 nan 8.250 nan 0.000 0.441 208 T N -0.151 114.370 114.554 -0.055 0.000 2.886 208 T HA 0.694 5.045 4.350 0.001 0.000 0.330 208 T C -0.954 173.768 174.700 0.036 0.000 1.488 208 T CA 0.083 62.178 62.100 -0.009 0.000 1.054 208 T CB 1.254 70.115 68.868 -0.012 0.000 1.348 208 T HN 1.768 nan 8.240 nan 0.000 0.489 209 V N -1.371 118.615 119.914 0.120 0.000 3.165 209 V HA 1.123 5.244 4.120 0.001 0.000 0.309 209 V C -1.273 174.949 176.094 0.213 0.000 1.267 209 V CA -0.945 61.453 62.300 0.164 0.000 1.067 209 V CB 1.399 33.360 31.823 0.230 0.000 1.082 209 V HN 1.549 nan 8.190 nan 0.000 0.451 210 A N 0.708 123.627 122.820 0.164 0.000 2.608 210 A HA 0.943 5.263 4.320 0.001 0.000 0.292 210 A C -3.015 174.447 177.584 -0.202 0.000 1.066 210 A CA -0.737 51.297 52.037 -0.005 0.000 0.676 210 A CB 0.637 19.586 19.000 -0.086 0.000 1.277 210 A HN 1.035 nan 8.150 nan 0.000 0.413 211 P HA 0.000 nan 4.420 nan 0.000 0.216 211 P CA 0.000 62.601 63.100 -0.832 0.000 0.800 211 P CB 0.000 30.891 31.700 -1.349 0.000 0.726