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 1yef_1_H DATA FIRST_RESID 1 DATA SEQUENCE EMQLQQSGAE LLRPGTSVKL ScKTSGYIFT SYWIHWVKQR SGQGLEWIAR DATA SEQUENCE IPGTGSTYYN EKFKGKATLT ADKSSSTAYM QLKSEDSAVY FcTRWGFIPM DATA SEQUENCE DYWGQGTLVT VSSAKTTAPS VYPLAPVCGD TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLXTWXXXXN SGSLSSGXVH TFPAVLQSXX DLYTLSSSVT VTSSXTWPXS DATA SEQUENCE QSITXcNVAH PASSTKVDKK IEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.533 176.600 -0.112 0.000 1.382 1 E CA 0.000 56.368 56.400 -0.052 0.000 0.976 1 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 2 M N 2.785 122.218 119.600 -0.280 0.000 2.184 2 M HA 0.277 4.757 4.480 -0.000 0.000 0.351 2 M C -0.990 175.117 176.300 -0.322 0.000 1.395 2 M CA 0.522 55.554 55.300 -0.447 0.000 1.117 2 M CB 0.001 31.887 32.600 -1.190 0.000 1.708 2 M HN 0.663 nan 8.290 nan 0.000 0.468 3 Q N 4.181 123.917 119.800 -0.107 0.000 2.315 3 Q HA 0.600 4.939 4.340 -0.000 0.000 0.273 3 Q C -1.746 174.282 176.000 0.048 0.000 1.053 3 Q CA -0.730 55.069 55.803 -0.007 0.000 0.817 3 Q CB 2.847 31.589 28.738 0.007 0.000 1.326 3 Q HN 0.634 nan 8.270 nan 0.000 0.423 4 L N 2.593 123.863 121.223 0.078 0.000 2.342 4 L HA 0.396 4.736 4.340 -0.000 0.000 0.276 4 L C -0.994 175.919 176.870 0.072 0.000 0.997 4 L CA -0.259 54.629 54.840 0.080 0.000 0.838 4 L CB 1.731 43.846 42.059 0.092 0.000 1.224 4 L HN 0.499 nan 8.230 nan 0.000 0.416 5 Q N 2.744 122.570 119.800 0.043 0.000 2.325 5 Q HA 0.540 4.880 4.340 -0.000 0.000 0.262 5 Q C -0.899 175.128 176.000 0.044 0.000 0.968 5 Q CA -0.300 55.529 55.803 0.044 0.000 0.877 5 Q CB 1.957 30.710 28.738 0.025 0.000 1.253 5 Q HN 0.454 nan 8.270 nan 0.000 0.448 6 Q N 0.615 120.455 119.800 0.067 0.000 2.205 6 Q HA 0.501 4.841 4.340 -0.000 0.000 0.249 6 Q C -0.202 175.845 176.000 0.078 0.000 0.948 6 Q CA -0.718 55.138 55.803 0.088 0.000 0.895 6 Q CB 1.560 30.365 28.738 0.111 0.000 1.249 6 Q HN 0.760 nan 8.270 nan 0.000 0.458 7 S N 0.016 115.772 115.700 0.094 0.000 2.596 7 S HA 0.338 4.808 4.470 -0.000 0.000 0.260 7 S C 0.577 175.211 174.600 0.056 0.000 1.336 7 S CA -0.558 57.685 58.200 0.072 0.000 0.993 7 S CB 0.372 63.622 63.200 0.085 0.000 0.923 7 S HN 0.714 nan 8.310 nan 0.000 0.567 8 G N -0.389 108.432 108.800 0.035 0.000 2.651 8 G HA2 0.495 4.455 3.960 -0.000 0.000 0.260 8 G HA3 0.495 4.455 3.960 -0.000 0.000 0.260 8 G C 0.197 175.107 174.900 0.017 0.000 1.216 8 G CA -0.507 44.603 45.100 0.017 0.000 0.913 8 G HN 1.206 nan 8.290 nan 0.000 0.535 9 A N -0.171 122.648 122.820 -0.000 0.000 2.531 9 A HA 0.454 4.774 4.320 -0.000 0.000 0.236 9 A C 0.317 177.900 177.584 -0.002 0.000 1.062 9 A CA 0.252 52.288 52.037 -0.002 0.000 0.760 9 A CB 0.213 19.197 19.000 -0.026 0.000 0.995 9 A HN 0.525 nan 8.150 nan 0.000 0.501 10 E N 1.001 121.209 120.200 0.013 0.000 2.222 10 E HA 0.387 4.737 4.350 -0.000 0.000 0.267 10 E C -1.342 175.270 176.600 0.020 0.000 0.884 10 E CA -0.526 55.882 56.400 0.014 0.000 0.764 10 E CB 2.169 31.882 29.700 0.022 0.000 1.169 10 E HN 0.596 nan 8.360 nan 0.000 0.413 11 L N 4.599 125.834 121.223 0.021 0.000 2.298 11 L HA 0.362 4.702 4.340 -0.000 0.000 0.284 11 L C -1.562 175.345 176.870 0.062 0.000 1.013 11 L CA -0.706 54.163 54.840 0.047 0.000 0.824 11 L CB 0.513 42.601 42.059 0.049 0.000 1.221 11 L HN 0.247 nan 8.230 nan 0.000 0.418 12 L N 4.939 126.206 121.223 0.074 0.000 2.362 12 L HA 0.596 4.936 4.340 -0.000 0.000 0.271 12 L C 0.001 176.914 176.870 0.071 0.000 1.002 12 L CA -0.761 54.114 54.840 0.059 0.000 0.818 12 L CB 1.635 43.719 42.059 0.042 0.000 1.298 12 L HN 0.582 nan 8.230 nan 0.000 0.420 13 R N 1.909 122.442 120.500 0.055 0.000 2.441 13 R HA 0.357 4.697 4.340 -0.000 0.000 0.284 13 R C -2.253 174.071 176.300 0.040 0.000 1.070 13 R CA -2.335 53.796 56.100 0.051 0.000 1.047 13 R CB -0.059 30.263 30.300 0.038 0.000 1.016 13 R HN 0.272 nan 8.270 nan 0.000 0.477 14 P HA 0.004 nan 4.420 nan 0.000 0.262 14 P C 0.675 177.987 177.300 0.020 0.000 1.182 14 P CA 1.058 64.177 63.100 0.032 0.000 0.761 14 P CB 0.468 32.185 31.700 0.028 0.000 0.795 15 G N 1.429 110.239 108.800 0.017 0.000 2.195 15 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.246 15 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.246 15 G C 0.521 175.422 174.900 0.002 0.000 0.984 15 G CA 0.476 45.581 45.100 0.008 0.000 0.633 15 G HN 0.768 nan 8.290 nan 0.000 0.525 16 T N -1.456 113.101 114.554 0.005 0.000 2.891 16 T HA 0.784 5.134 4.350 -0.000 0.000 0.294 16 T C 0.484 175.177 174.700 -0.011 0.000 1.065 16 T CA 0.713 62.811 62.100 -0.002 0.000 0.936 16 T CB 1.728 70.597 68.868 0.002 0.000 1.415 16 T HN 1.761 nan 8.240 nan 0.000 0.572 17 S N -1.098 114.590 115.700 -0.020 0.000 2.618 17 S HA 0.762 5.232 4.470 -0.000 0.000 0.277 17 S C -0.979 173.595 174.600 -0.043 0.000 1.138 17 S CA -0.603 57.575 58.200 -0.036 0.000 0.844 17 S CB 1.418 64.591 63.200 -0.046 0.000 1.127 17 S HN 1.421 nan 8.310 nan 0.000 0.474 18 V N -0.818 119.057 119.914 -0.066 0.000 3.078 18 V HA 0.771 4.891 4.120 -0.000 0.000 0.311 18 V C -0.904 175.131 176.094 -0.098 0.000 1.138 18 V CA -1.018 61.241 62.300 -0.069 0.000 1.007 18 V CB 1.593 33.374 31.823 -0.071 0.000 1.045 18 V HN 1.148 nan 8.190 nan 0.000 0.432 19 K N 2.156 122.511 120.400 -0.074 0.000 2.413 19 K HA 0.741 5.061 4.320 -0.000 0.000 0.257 19 K C -1.468 175.123 176.600 -0.015 0.000 0.946 19 K CA -0.598 55.646 56.287 -0.072 0.000 0.823 19 K CB 1.498 33.955 32.500 -0.072 0.000 1.109 19 K HN 0.795 nan 8.250 nan 0.000 0.427 20 L N 3.109 124.300 121.223 -0.053 0.000 2.322 20 L HA 0.477 4.817 4.340 -0.000 0.000 0.279 20 L C -0.021 176.960 176.870 0.186 0.000 1.036 20 L CA -0.807 54.052 54.840 0.032 0.000 0.807 20 L CB 1.806 43.834 42.059 -0.052 0.000 1.226 20 L HN 0.748 nan 8.230 nan 0.000 0.433 21 S N 0.442 116.287 115.700 0.243 0.000 2.568 21 S HA 0.575 5.045 4.470 -0.000 0.000 0.302 21 S C -0.715 174.011 174.600 0.210 0.000 1.082 21 S CA -0.818 57.490 58.200 0.179 0.000 1.009 21 S CB 1.958 65.212 63.200 0.089 0.000 1.069 21 S HN 0.720 nan 8.310 nan 0.000 0.500 22 c N 3.091 121.754 118.600 0.105 0.000 2.949 22 c HA 0.569 5.139 4.570 -0.000 0.000 0.306 22 c C -0.356 173.709 174.090 -0.042 0.000 1.045 22 c CA -0.602 55.764 56.329 0.061 0.000 1.414 22 c CB -0.781 41.743 42.510 0.024 0.000 1.854 22 c HN 1.075 nan 8.230 nan 0.000 0.487 23 K N 3.879 124.241 120.400 -0.064 0.000 2.276 23 K HA 0.570 4.889 4.320 -0.000 0.000 0.283 23 K C 0.470 177.025 176.600 -0.076 0.000 1.044 23 K CA 0.236 56.450 56.287 -0.122 0.000 0.944 23 K CB 0.890 33.328 32.500 -0.103 0.000 1.012 23 K HN 0.826 nan 8.250 nan 0.000 0.472 24 T N -0.027 114.450 114.554 -0.129 0.000 2.942 24 T HA 0.676 5.025 4.350 -0.000 0.000 0.289 24 T C -0.552 174.084 174.700 -0.107 0.000 1.044 24 T CA -0.713 61.369 62.100 -0.030 0.000 1.023 24 T CB 1.554 70.496 68.868 0.124 0.000 1.123 24 T HN 0.630 nan 8.240 nan 0.000 0.512 25 S N -1.005 114.677 115.700 -0.031 0.000 2.587 25 S HA 0.682 5.152 4.470 -0.000 0.000 0.269 25 S C 0.619 175.223 174.600 0.007 0.000 1.154 25 S CA -0.179 57.981 58.200 -0.067 0.000 0.824 25 S CB 0.915 64.080 63.200 -0.059 0.000 1.118 25 S HN 2.437 nan 8.310 nan 0.000 0.462 26 G N -0.002 108.787 108.800 -0.018 0.000 2.175 26 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.244 26 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.244 26 G C -0.280 174.681 174.900 0.102 0.000 0.982 26 G CA 0.995 46.104 45.100 0.015 0.000 0.641 26 G HN 2.206 nan 8.290 nan 0.000 0.527 27 Y N -1.874 118.386 120.300 -0.066 0.000 2.705 27 Y HA 0.733 5.283 4.550 -0.000 0.000 0.332 27 Y C -0.366 175.578 175.900 0.074 0.000 1.221 27 Y CA -2.532 55.551 58.100 -0.028 0.000 1.059 27 Y CB 0.578 38.956 38.460 -0.137 0.000 1.298 27 Y HN 0.111 nan 8.280 nan 0.000 0.459 28 I N 3.736 124.379 120.570 0.121 0.000 2.372 28 I HA 0.039 4.209 4.170 -0.000 0.000 0.298 28 I C 0.864 176.972 176.117 -0.015 0.000 1.137 28 I CA 0.174 61.507 61.300 0.055 0.000 1.314 28 I CB -0.063 38.028 38.000 0.151 0.000 1.444 28 I HN 0.740 nan 8.210 nan 0.000 0.541 29 F N 5.233 124.922 119.950 -0.435 0.000 2.111 29 F HA -0.345 4.182 4.527 -0.000 0.000 0.300 29 F C 2.546 178.316 175.800 -0.051 0.000 1.088 29 F CA 2.474 60.242 58.000 -0.387 0.000 1.243 29 F CB -0.315 38.506 39.000 -0.299 0.000 0.996 29 F HN 0.563 nan 8.300 nan 0.000 0.483 30 T N -3.443 111.047 114.554 -0.107 0.000 3.072 30 T HA -0.021 4.329 4.350 -0.000 0.000 0.266 30 T C 1.716 176.309 174.700 -0.177 0.000 1.127 30 T CA 1.003 62.983 62.100 -0.201 0.000 1.107 30 T CB -0.457 68.361 68.868 -0.083 0.000 0.910 30 T HN 0.219 nan 8.240 nan 0.000 0.513 31 S N 0.177 115.836 115.700 -0.069 0.000 2.556 31 S HA 0.329 4.799 4.470 -0.000 0.000 0.216 31 S C -0.692 173.670 174.600 -0.397 0.000 0.970 31 S CA -0.524 57.545 58.200 -0.218 0.000 0.912 31 S CB -0.166 62.889 63.200 -0.241 0.000 0.790 31 S HN 0.606 nan 8.310 nan 0.000 0.504 32 Y N -0.955 119.336 120.300 -0.014 0.000 2.492 32 Y HA 0.425 4.975 4.550 -0.000 0.000 0.346 32 Y C -0.707 175.206 175.900 0.021 0.000 0.997 32 Y CA -1.804 56.340 58.100 0.072 0.000 1.025 32 Y CB 0.750 39.310 38.460 0.168 0.000 1.263 32 Y HN 0.117 nan 8.280 nan 0.000 0.454 33 W N 3.603 125.054 121.300 0.253 0.000 2.190 33 W HA 0.479 5.138 4.660 -0.000 0.000 0.330 33 W C -0.452 176.226 176.519 0.264 0.000 1.299 33 W CA 0.103 57.571 57.345 0.205 0.000 1.215 33 W CB 0.389 30.003 29.460 0.255 0.000 1.147 33 W HN 0.212 nan 8.180 nan 0.000 0.563 34 I N 3.760 124.570 120.570 0.401 0.000 2.378 34 I HA 0.213 4.383 4.170 -0.000 0.000 0.291 34 I C 0.125 176.409 176.117 0.278 0.000 0.992 34 I CA -0.798 60.675 61.300 0.288 0.000 1.154 34 I CB 1.011 39.113 38.000 0.170 0.000 1.315 34 I HN 0.357 nan 8.210 nan 0.000 0.448 35 H N 4.103 123.206 119.070 0.055 0.000 2.616 35 H HA 0.344 4.900 4.556 -0.000 0.000 0.353 35 H C -1.517 173.712 175.328 -0.164 0.000 1.170 35 H CA -0.607 55.485 56.048 0.074 0.000 1.212 35 H CB 2.173 32.007 29.762 0.120 0.000 1.653 35 H HN 0.460 nan 8.280 nan 0.000 0.537 36 W N 1.094 122.380 121.300 -0.025 0.000 2.785 36 W HA 0.468 5.128 4.660 -0.000 0.000 0.333 36 W C -0.938 175.522 176.519 -0.099 0.000 1.062 36 W CA -0.394 56.933 57.345 -0.030 0.000 1.233 36 W CB 1.684 31.098 29.460 -0.077 0.000 1.413 36 W HN 0.154 nan 8.180 nan 0.000 0.489 37 V N 3.020 123.110 119.914 0.293 0.000 2.823 37 V HA 0.499 4.619 4.120 -0.000 0.000 0.312 37 V C -0.564 175.710 176.094 0.300 0.000 1.072 37 V CA -1.519 60.937 62.300 0.260 0.000 0.937 37 V CB 2.051 34.096 31.823 0.369 0.000 1.013 37 V HN 0.409 nan 8.190 nan 0.000 0.430 38 K N 2.999 123.483 120.400 0.140 0.000 2.270 38 K HA 0.670 4.990 4.320 -0.000 0.000 0.255 38 K C -1.026 175.588 176.600 0.023 0.000 0.936 38 K CA -0.591 55.663 56.287 -0.056 0.000 0.809 38 K CB 1.930 34.368 32.500 -0.103 0.000 1.131 38 K HN 0.764 nan 8.250 nan 0.000 0.427 39 Q N 3.821 123.584 119.800 -0.061 0.000 2.292 39 Q HA 0.332 4.672 4.340 -0.000 0.000 0.270 39 Q C -1.459 174.521 176.000 -0.033 0.000 1.024 39 Q CA -0.737 55.091 55.803 0.041 0.000 0.768 39 Q CB 1.569 30.424 28.738 0.196 0.000 1.250 39 Q HN 0.554 nan 8.270 nan 0.000 0.447 40 R N 1.491 121.996 120.500 0.009 0.000 2.637 40 R HA 0.332 4.672 4.340 -0.000 0.000 0.291 40 R C -0.341 175.978 176.300 0.033 0.000 0.963 40 R CA -0.074 56.033 56.100 0.011 0.000 0.901 40 R CB 1.745 32.063 30.300 0.029 0.000 1.160 40 R HN 0.975 nan 8.270 nan 0.000 0.457 41 S N 0.690 116.411 115.700 0.035 0.000 3.317 41 S HA -0.254 4.216 4.470 -0.000 0.000 0.358 41 S C 0.788 175.413 174.600 0.041 0.000 0.945 41 S CA 0.341 58.566 58.200 0.042 0.000 1.279 41 S CB -2.033 61.193 63.200 0.043 0.000 0.905 41 S HN 1.313 nan 8.310 nan 0.000 0.507 42 G N 1.871 110.697 108.800 0.043 0.000 2.514 42 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.265 42 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.265 42 G C -0.073 174.851 174.900 0.040 0.000 1.150 42 G CA 0.196 45.321 45.100 0.042 0.000 0.959 42 G HN 1.807 nan 8.290 nan 0.000 0.556 43 Q N 1.038 120.856 119.800 0.029 0.000 2.318 43 Q HA 0.437 4.777 4.340 -0.000 0.000 0.270 43 Q C 0.401 176.422 176.000 0.034 0.000 1.237 43 Q CA 0.473 56.291 55.803 0.025 0.000 0.937 43 Q CB -0.233 28.514 28.738 0.015 0.000 1.375 43 Q HN 2.285 nan 8.270 nan 0.000 0.452 44 G N 3.735 112.561 108.800 0.044 0.000 2.864 44 G HA2 0.243 4.203 3.960 -0.000 0.000 0.223 44 G HA3 0.243 4.203 3.960 -0.000 0.000 0.223 44 G C -0.906 174.040 174.900 0.076 0.000 3.561 44 G CA -0.896 44.238 45.100 0.056 0.000 0.548 44 G HN 0.485 nan 8.290 nan 0.000 0.377 45 L N 0.865 122.138 121.223 0.084 0.000 2.360 45 L HA 0.787 5.127 4.340 -0.000 0.000 0.271 45 L C 0.383 177.339 176.870 0.143 0.000 1.057 45 L CA -0.741 54.169 54.840 0.117 0.000 0.803 45 L CB 1.797 43.922 42.059 0.110 0.000 1.207 45 L HN 0.375 nan 8.230 nan 0.000 0.445 46 E N 0.594 120.898 120.200 0.175 0.000 2.308 46 E HA 0.154 4.503 4.350 -0.000 0.000 0.275 46 E C -1.898 174.835 176.600 0.222 0.000 0.890 46 E CA -0.708 55.828 56.400 0.228 0.000 0.754 46 E CB 2.510 32.383 29.700 0.289 0.000 1.207 46 E HN 0.433 nan 8.360 nan 0.000 0.426 47 W N 5.032 126.386 121.300 0.091 0.000 2.322 47 W HA 0.331 4.991 4.660 -0.000 0.000 0.307 47 W C -0.207 176.337 176.519 0.041 0.000 1.220 47 W CA -0.127 57.244 57.345 0.044 0.000 1.210 47 W CB 0.420 29.878 29.460 -0.003 0.000 1.223 47 W HN 0.625 nan 8.180 nan 0.000 0.511 48 I N 4.230 124.290 120.570 -0.850 0.000 2.726 48 I HA 0.374 4.544 4.170 -0.000 0.000 0.243 48 I C 1.055 176.528 176.117 -1.073 0.000 1.082 48 I CA 0.546 61.292 61.300 -0.923 0.000 1.447 48 I CB -0.404 37.125 38.000 -0.785 0.000 1.250 48 I HN 0.481 nan 8.210 nan 0.000 0.453 49 A N 0.516 122.576 122.820 -1.266 0.000 2.540 49 A HA 0.751 5.070 4.320 -0.000 0.000 0.291 49 A C -1.324 175.966 177.584 -0.490 0.000 1.083 49 A CA -0.702 50.747 52.037 -0.981 0.000 0.650 49 A CB 1.201 19.808 19.000 -0.655 0.000 1.292 49 A HN 0.283 nan 8.150 nan 0.000 0.435 50 R N 0.298 120.705 120.500 -0.155 0.000 2.771 50 R HA 0.900 5.240 4.340 -0.000 0.000 0.274 50 R C -0.834 175.654 176.300 0.313 0.000 0.987 50 R CA -0.585 55.535 56.100 0.033 0.000 0.908 50 R CB 1.665 31.786 30.300 -0.298 0.000 1.213 50 R HN 1.023 nan 8.270 nan 0.000 0.468 51 I N 0.446 121.263 120.570 0.413 0.000 4.020 51 I HA 0.583 4.753 4.170 -0.000 0.000 0.256 51 I C -2.389 173.659 176.117 -0.114 0.000 1.058 51 I CA -2.079 59.367 61.300 0.245 0.000 1.397 51 I CB 2.841 40.914 38.000 0.122 0.000 1.298 51 I HN 0.549 nan 8.210 nan 0.000 0.416 52 P HA 0.269 nan 4.420 nan 0.000 0.474 52 P C 0.651 177.790 177.300 -0.269 0.000 1.161 52 P CA 0.346 63.207 63.100 -0.399 0.000 1.921 52 P CB 1.090 32.231 31.700 -0.931 0.000 1.367 53 G N 0.482 109.105 108.800 -0.295 0.000 2.408 53 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.217 53 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.217 53 G C 1.303 176.122 174.900 -0.134 0.000 1.150 53 G CA 2.014 47.003 45.100 -0.186 0.000 0.776 53 G HN 0.383 nan 8.290 nan 0.000 0.542 54 T N -4.437 110.018 114.554 -0.165 0.000 2.969 54 T HA 0.410 4.760 4.350 -0.000 0.000 0.250 54 T C 1.841 176.498 174.700 -0.072 0.000 1.021 54 T CA 0.956 62.997 62.100 -0.098 0.000 1.003 54 T CB 0.510 69.327 68.868 -0.086 0.000 1.040 54 T HN 1.375 nan 8.240 nan 0.000 0.492 55 G N 1.387 110.125 108.800 -0.103 0.000 2.175 55 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.244 55 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.244 55 G C 0.217 175.101 174.900 -0.026 0.000 0.982 55 G CA 0.304 45.377 45.100 -0.046 0.000 0.641 55 G HN 1.058 nan 8.290 nan 0.000 0.527 56 S N 1.061 116.731 115.700 -0.050 0.000 2.525 56 S HA 0.541 5.011 4.470 -0.000 0.000 0.285 56 S C 0.660 175.356 174.600 0.159 0.000 1.283 56 S CA 1.344 59.575 58.200 0.052 0.000 1.072 56 S CB 0.433 63.712 63.200 0.132 0.000 0.867 56 S HN 1.626 nan 8.310 nan 0.000 0.492 57 T N 2.922 117.550 114.554 0.122 0.000 2.906 57 T HA 0.662 5.012 4.350 -0.000 0.000 0.295 57 T C -1.433 173.221 174.700 -0.075 0.000 1.061 57 T CA -0.683 61.485 62.100 0.114 0.000 1.000 57 T CB 0.991 69.812 68.868 -0.078 0.000 1.103 57 T HN 0.541 nan 8.240 nan 0.000 0.486 58 Y N 0.363 120.626 120.300 -0.061 0.000 2.442 58 Y HA 0.640 5.189 4.550 -0.000 0.000 0.344 58 Y C -0.995 174.806 175.900 -0.164 0.000 0.976 58 Y CA -1.128 56.983 58.100 0.019 0.000 1.040 58 Y CB 1.940 40.461 38.460 0.102 0.000 1.228 58 Y HN 0.708 nan 8.280 nan 0.000 0.451 59 Y N 0.954 121.397 120.300 0.237 0.000 2.485 59 Y HA 0.309 4.859 4.550 -0.000 0.000 0.345 59 Y C 0.114 176.153 175.900 0.232 0.000 0.998 59 Y CA -1.399 56.777 58.100 0.127 0.000 1.059 59 Y CB 1.372 39.880 38.460 0.081 0.000 1.234 59 Y HN 0.536 nan 8.280 nan 0.000 0.461 60 N N 1.842 120.760 118.700 0.363 0.000 2.497 60 N HA -0.053 4.687 4.740 -0.000 0.000 0.268 60 N C 0.984 176.705 175.510 0.352 0.000 1.171 60 N CA 0.306 53.626 53.050 0.449 0.000 0.948 60 N CB 1.196 39.993 38.487 0.516 0.000 1.069 60 N HN 0.849 nan 8.380 nan 0.000 0.460 61 E N 3.876 124.224 120.200 0.246 0.000 2.086 61 E HA -0.237 4.112 4.350 -0.000 0.000 0.200 61 E C 1.059 177.692 176.600 0.055 0.000 1.012 61 E CA 1.849 58.331 56.400 0.136 0.000 0.812 61 E CB 0.071 29.829 29.700 0.097 0.000 0.743 61 E HN 0.648 nan 8.360 nan 0.000 0.453 62 K N -1.089 119.311 120.400 -0.000 0.000 2.173 62 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 62 K C 1.533 177.887 176.600 -0.411 0.000 1.046 62 K CA 1.540 57.675 56.287 -0.254 0.000 0.929 62 K CB -0.269 31.949 32.500 -0.469 0.000 0.720 62 K HN 0.245 nan 8.250 nan 0.000 0.453 63 F N 0.920 120.900 119.950 0.050 0.000 2.727 63 F HA 0.138 4.665 4.527 0.000 0.000 0.302 63 F C 0.337 176.101 175.800 -0.060 0.000 1.097 63 F CA -0.234 57.779 58.000 0.021 0.000 1.330 63 F CB 0.182 39.215 39.000 0.056 0.000 1.084 63 F HN -0.321 nan 8.300 nan 0.000 0.578 64 K N 0.684 121.101 120.400 0.028 0.000 2.447 64 K HA 0.277 4.597 4.320 -0.000 0.000 0.281 64 K C 1.213 177.730 176.600 -0.137 0.000 1.031 64 K CA 0.943 57.136 56.287 -0.156 0.000 1.019 64 K CB 0.188 32.630 32.500 -0.098 0.000 0.918 64 K HN 0.383 nan 8.250 nan 0.000 0.476 65 G N 2.857 111.538 108.800 -0.199 0.000 2.268 65 G HA2 -0.349 3.610 3.960 -0.000 0.000 0.240 65 G HA3 -0.349 3.610 3.960 -0.000 0.000 0.240 65 G C 0.992 175.843 174.900 -0.081 0.000 1.010 65 G CA 0.703 45.727 45.100 -0.126 0.000 0.618 65 G HN 0.607 nan 8.290 nan 0.000 0.516 66 K N 0.879 121.257 120.400 -0.037 0.000 2.141 66 K HA 0.686 5.006 4.320 -0.000 0.000 0.202 66 K C 1.285 177.890 176.600 0.007 0.000 1.045 66 K CA 1.557 57.860 56.287 0.026 0.000 0.971 66 K CB 0.035 32.617 32.500 0.137 0.000 0.795 66 K HN 0.984 nan 8.250 nan 0.000 0.459 67 A N 0.129 122.958 122.820 0.016 0.000 2.337 67 A HA 0.613 4.933 4.320 -0.000 0.000 0.329 67 A C -1.079 176.487 177.584 -0.029 0.000 1.146 67 A CA -0.593 51.430 52.037 -0.023 0.000 0.800 67 A CB 1.573 20.579 19.000 0.011 0.000 1.220 67 A HN 0.197 nan 8.150 nan 0.000 0.472 68 T N 2.835 117.374 114.554 -0.024 0.000 2.881 68 T HA 0.495 4.845 4.350 -0.000 0.000 0.291 68 T C -0.614 174.108 174.700 0.037 0.000 0.990 68 T CA -0.191 61.937 62.100 0.045 0.000 0.976 68 T CB 0.498 69.348 68.868 -0.030 0.000 0.970 68 T HN 0.477 nan 8.240 nan 0.000 0.438 69 L N 3.866 125.174 121.223 0.141 0.000 2.309 69 L HA 0.770 5.110 4.340 -0.000 0.000 0.282 69 L C 0.743 177.675 176.870 0.102 0.000 1.036 69 L CA -0.729 54.130 54.840 0.032 0.000 0.806 69 L CB 1.557 43.614 42.059 -0.004 0.000 1.220 69 L HN 0.759 nan 8.230 nan 0.000 0.429 70 T N -0.497 114.144 114.554 0.146 0.000 2.812 70 T HA 0.886 5.236 4.350 -0.000 0.000 0.294 70 T C -0.906 173.972 174.700 0.296 0.000 1.159 70 T CA -0.851 61.360 62.100 0.186 0.000 1.008 70 T CB 2.396 71.353 68.868 0.149 0.000 1.289 70 T HN 0.758 nan 8.240 nan 0.000 0.514 71 A N 0.652 123.650 122.820 0.297 0.000 2.517 71 A HA 0.671 4.991 4.320 -0.000 0.000 0.297 71 A C -1.752 176.044 177.584 0.353 0.000 1.050 71 A CA -0.703 51.559 52.037 0.376 0.000 0.694 71 A CB 1.848 21.042 19.000 0.324 0.000 1.277 71 A HN 0.859 nan 8.150 nan 0.000 0.400 72 D N 1.697 122.299 120.400 0.337 0.000 2.454 72 D HA 0.339 4.979 4.640 -0.000 0.000 0.225 72 D C 0.811 177.195 176.300 0.139 0.000 1.081 72 D CA -0.242 53.893 54.000 0.224 0.000 0.864 72 D CB 0.953 41.896 40.800 0.239 0.000 1.040 72 D HN 0.461 nan 8.370 nan 0.000 0.517 73 K N 1.054 121.582 120.400 0.213 0.000 2.097 73 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 73 K C 1.837 178.462 176.600 0.043 0.000 1.049 73 K CA 1.321 57.739 56.287 0.218 0.000 0.933 73 K CB 0.010 32.624 32.500 0.189 0.000 0.717 73 K HN 0.442 nan 8.250 nan 0.000 0.442 74 S N 0.609 116.322 115.700 0.021 0.000 2.447 74 S HA -0.098 4.372 4.470 -0.000 0.000 0.233 74 S C 1.825 176.386 174.600 -0.066 0.000 1.006 74 S CA 1.341 59.532 58.200 -0.013 0.000 0.957 74 S CB -0.144 63.057 63.200 0.002 0.000 0.773 74 S HN 0.286 nan 8.310 nan 0.000 0.507 75 S N -0.608 115.023 115.700 -0.115 0.000 2.603 75 S HA 0.367 4.836 4.470 -0.000 0.000 0.232 75 S C 0.460 174.836 174.600 -0.372 0.000 1.016 75 S CA 0.158 58.254 58.200 -0.173 0.000 0.976 75 S CB -0.143 62.999 63.200 -0.097 0.000 0.921 75 S HN 0.425 nan 8.310 nan 0.000 0.516 76 S N 0.994 116.308 115.700 -0.643 0.000 3.682 76 S HA -0.122 4.348 4.470 -0.000 0.000 0.354 76 S C -0.122 173.639 174.600 -1.399 0.000 1.034 76 S CA 0.974 58.263 58.200 -1.518 0.000 1.084 76 S CB -2.300 60.375 63.200 -0.875 0.000 0.903 76 S HN 0.770 nan 8.310 nan 0.000 0.470 77 T N 1.489 115.495 114.554 -0.912 0.000 2.812 77 T HA 0.703 5.053 4.350 -0.000 0.000 0.282 77 T C 0.122 174.645 174.700 -0.294 0.000 0.990 77 T CA 0.094 61.876 62.100 -0.530 0.000 0.960 77 T CB 1.806 70.376 68.868 -0.496 0.000 0.948 77 T HN 0.573 nan 8.240 nan 0.000 0.438 78 A N 3.146 125.932 122.820 -0.057 0.000 2.303 78 A HA 0.841 5.161 4.320 -0.000 0.000 0.317 78 A C -1.403 176.197 177.584 0.027 0.000 1.149 78 A CA -0.536 51.631 52.037 0.216 0.000 0.822 78 A CB 0.505 19.785 19.000 0.466 0.000 1.131 78 A HN 0.808 nan 8.150 nan 0.000 0.493 79 Y N -0.137 120.334 120.300 0.285 0.000 2.545 79 Y HA 0.666 5.216 4.550 -0.000 0.000 0.348 79 Y C -0.059 175.711 175.900 -0.217 0.000 1.002 79 Y CA -0.679 57.471 58.100 0.083 0.000 1.039 79 Y CB 2.430 40.901 38.460 0.019 0.000 1.271 79 Y HN 0.695 nan 8.280 nan 0.000 0.467 80 M N 3.186 122.569 119.600 -0.360 0.000 2.165 80 M HA 0.386 4.865 4.480 -0.000 0.000 0.283 80 M C -1.533 174.531 176.300 -0.394 0.000 0.978 80 M CA -0.491 54.413 55.300 -0.660 0.000 0.948 80 M CB 1.664 33.348 32.600 -1.527 0.000 1.599 80 M HN 0.873 nan 8.290 nan 0.000 0.450 81 Q N 4.290 123.941 119.800 -0.247 0.000 2.193 81 Q HA 0.896 5.236 4.340 -0.000 0.000 0.246 81 Q C -1.935 173.949 176.000 -0.192 0.000 0.959 81 Q CA -0.550 55.141 55.803 -0.187 0.000 0.904 81 Q CB 1.685 30.348 28.738 -0.126 0.000 1.238 81 Q HN 0.837 nan 8.270 nan 0.000 0.469 82 L N 1.159 122.389 121.223 0.012 0.000 2.643 82 L HA 0.517 4.857 4.340 -0.000 0.000 0.256 82 L C -1.135 175.759 176.870 0.039 0.000 0.931 82 L CA -0.699 54.161 54.840 0.032 0.000 0.895 82 L CB 2.272 44.352 42.059 0.035 0.000 1.430 82 L HN 0.674 nan 8.230 nan 0.000 0.419 83 K N -0.068 120.363 120.400 0.053 0.000 2.283 83 K HA 0.563 4.882 4.320 -0.000 0.000 0.257 83 K C 0.455 177.094 176.600 0.066 0.000 1.066 83 K CA -0.814 55.502 56.287 0.049 0.000 0.891 83 K CB 1.845 34.367 32.500 0.036 0.000 1.438 83 K HN 0.482 nan 8.250 nan 0.000 0.464 84 S N 1.227 116.961 115.700 0.057 0.000 2.368 84 S HA -0.221 4.249 4.470 -0.000 0.000 0.226 84 S C 1.424 176.071 174.600 0.078 0.000 1.044 84 S CA 1.993 60.231 58.200 0.063 0.000 1.062 84 S CB -0.344 62.884 63.200 0.047 0.000 0.931 84 S HN 0.524 nan 8.310 nan 0.000 0.440 85 E N 1.287 121.532 120.200 0.075 0.000 2.333 85 E HA -0.091 4.259 4.350 -0.000 0.000 0.198 85 E C 1.229 177.913 176.600 0.140 0.000 1.007 85 E CA 0.901 57.355 56.400 0.091 0.000 0.845 85 E CB -0.271 29.473 29.700 0.074 0.000 0.766 85 E HN 0.464 nan 8.360 nan 0.000 0.507 86 D N -0.044 120.450 120.400 0.158 0.000 2.347 86 D HA 0.014 4.654 4.640 -0.000 0.000 0.213 86 D C -0.066 176.390 176.300 0.259 0.000 0.985 86 D CA 0.338 54.483 54.000 0.241 0.000 0.879 86 D CB 0.040 40.957 40.800 0.195 0.000 0.919 86 D HN -0.055 nan 8.370 nan 0.000 0.526 87 S N 0.572 116.373 115.700 0.169 0.000 2.465 87 S HA 0.478 4.948 4.470 -0.000 0.000 0.280 87 S C 0.259 174.916 174.600 0.095 0.000 1.232 87 S CA -0.276 58.012 58.200 0.147 0.000 1.066 87 S CB 0.809 64.079 63.200 0.117 0.000 0.929 87 S HN 0.350 nan 8.310 nan 0.000 0.494 88 A N 3.419 126.278 122.820 0.064 0.000 2.456 88 A HA 0.620 4.940 4.320 -0.000 0.000 0.294 88 A C -1.472 175.989 177.584 -0.204 0.000 1.057 88 A CA -0.696 51.261 52.037 -0.133 0.000 0.623 88 A CB 0.582 19.379 19.000 -0.339 0.000 1.338 88 A HN 0.497 nan 8.150 nan 0.000 0.464 89 V N 0.711 120.438 119.914 -0.313 0.000 2.427 89 V HA 0.539 4.659 4.120 -0.000 0.000 0.286 89 V C -1.263 174.515 176.094 -0.527 0.000 1.034 89 V CA -0.134 61.974 62.300 -0.319 0.000 0.893 89 V CB 0.895 32.526 31.823 -0.319 0.000 0.982 89 V HN 0.657 nan 8.190 nan 0.000 0.452 90 Y N 4.146 124.332 120.300 -0.189 0.000 2.352 90 Y HA 0.673 5.223 4.550 -0.000 0.000 0.339 90 Y C -0.334 175.508 175.900 -0.096 0.000 0.992 90 Y CA -0.591 57.502 58.100 -0.010 0.000 1.100 90 Y CB 1.593 40.152 38.460 0.165 0.000 1.192 90 Y HN 0.493 nan 8.280 nan 0.000 0.458 91 F N 2.063 122.221 119.950 0.347 0.000 2.522 91 F HA 0.637 5.163 4.527 -0.000 0.000 0.324 91 F C -0.026 175.735 175.800 -0.066 0.000 1.077 91 F CA -1.174 56.958 58.000 0.220 0.000 0.944 91 F CB 1.287 40.519 39.000 0.388 0.000 1.175 91 F HN 0.523 nan 8.300 nan 0.000 0.468 92 c N 0.201 118.676 118.600 -0.207 0.000 2.435 92 c HA 0.936 5.506 4.570 -0.000 0.000 0.333 92 c C -0.210 173.660 174.090 -0.365 0.000 1.202 92 c CA -0.666 55.172 56.329 -0.818 0.000 1.830 92 c CB 1.018 42.722 42.510 -1.344 0.000 2.326 92 c HN 0.947 nan 8.230 nan 0.000 0.507 93 T N 1.217 115.500 114.554 -0.452 0.000 3.041 93 T HA 0.406 4.756 4.350 -0.000 0.000 0.321 93 T C -0.967 173.575 174.700 -0.263 0.000 1.184 93 T CA -0.353 61.420 62.100 -0.545 0.000 1.050 93 T CB 1.042 69.033 68.868 -1.462 0.000 1.159 93 T HN 0.975 nan 8.240 nan 0.000 0.469 94 R N 4.559 124.952 120.500 -0.178 0.000 2.608 94 R HA 0.113 4.453 4.340 -0.000 0.000 0.277 94 R C 1.369 177.630 176.300 -0.065 0.000 1.341 94 R CA -0.554 55.513 56.100 -0.056 0.000 1.199 94 R CB -0.165 29.988 30.300 -0.244 0.000 1.156 94 R HN 0.848 nan 8.270 nan 0.000 0.558 95 W N 4.549 125.710 121.300 -0.232 0.000 2.325 95 W HA -0.218 4.442 4.660 0.000 0.000 0.299 95 W C 0.749 177.195 176.519 -0.121 0.000 1.215 95 W CA 2.112 59.265 57.345 -0.320 0.000 1.244 95 W CB 0.208 29.303 29.460 -0.608 0.000 1.140 95 W HN 0.801 nan 8.180 nan 0.000 0.523 96 G N -0.317 108.479 108.800 -0.006 0.000 2.175 96 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.244 96 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.244 96 G C -0.164 174.757 174.900 0.034 0.000 0.982 96 G CA -0.023 45.053 45.100 -0.040 0.000 0.641 96 G HN 0.284 nan 8.290 nan 0.000 0.527 97 F N 2.563 122.493 119.950 -0.034 0.000 2.456 97 F HA 0.610 5.136 4.527 -0.000 0.000 0.358 97 F C 0.214 176.081 175.800 0.112 0.000 1.095 97 F CA -1.405 56.604 58.000 0.015 0.000 1.216 97 F CB 0.419 39.480 39.000 0.102 0.000 1.125 97 F HN -0.003 nan 8.300 nan 0.000 0.549 98 I N 8.918 129.136 120.570 -0.587 0.000 2.337 98 I HA 0.219 4.388 4.170 -0.000 0.000 0.285 98 I C -2.018 173.575 176.117 -0.874 0.000 1.041 98 I CA -2.567 58.452 61.300 -0.469 0.000 1.199 98 I CB 0.927 38.770 38.000 -0.262 0.000 1.370 98 I HN 0.448 nan 8.210 nan 0.000 0.470 99 P HA -0.071 nan 4.420 nan 0.000 0.301 99 P C 0.804 177.954 177.300 -0.251 0.000 1.445 99 P CA 0.352 63.191 63.100 -0.434 0.000 0.741 99 P CB -0.157 31.525 31.700 -0.030 0.000 1.426 100 M N 1.547 121.061 119.600 -0.143 0.000 2.226 100 M HA -0.080 4.400 4.480 -0.000 0.000 0.352 100 M C 0.297 176.404 176.300 -0.323 0.000 1.226 100 M CA 0.724 55.871 55.300 -0.255 0.000 0.943 100 M CB 0.322 32.754 32.600 -0.279 0.000 1.805 100 M HN -0.012 nan 8.290 nan 0.000 0.465 101 D N 4.743 124.909 120.400 -0.391 0.000 2.225 101 D HA 0.207 4.847 4.640 -0.000 0.000 0.248 101 D C -1.564 174.540 176.300 -0.326 0.000 1.096 101 D CA -0.094 53.723 54.000 -0.304 0.000 0.863 101 D CB 0.476 41.142 40.800 -0.223 0.000 1.156 101 D HN 0.514 nan 8.370 nan 0.000 0.450 102 Y N 0.531 120.758 120.300 -0.121 0.000 2.393 102 Y HA 0.447 4.996 4.550 -0.000 0.000 0.341 102 Y C -0.604 175.291 175.900 -0.008 0.000 0.988 102 Y CA -0.894 57.206 58.100 -0.001 0.000 1.078 102 Y CB 1.696 40.090 38.460 -0.111 0.000 1.203 102 Y HN 0.345 nan 8.280 nan 0.000 0.453 103 W N 0.800 122.160 121.300 0.100 0.000 2.781 103 W HA 0.693 5.353 4.660 -0.000 0.000 0.345 103 W C 0.283 176.862 176.519 0.100 0.000 1.085 103 W CA -1.174 56.212 57.345 0.068 0.000 1.198 103 W CB 1.383 30.835 29.460 -0.012 0.000 1.423 103 W HN 0.679 nan 8.180 nan 0.000 0.532 104 G N 1.005 110.019 108.800 0.357 0.000 2.580 104 G HA2 0.250 4.210 3.960 -0.000 0.000 0.278 104 G HA3 0.250 4.210 3.960 -0.000 0.000 0.278 104 G C 0.589 175.708 174.900 0.366 0.000 1.212 104 G CA -0.399 44.858 45.100 0.262 0.000 0.939 104 G HN 0.517 nan 8.290 nan 0.000 0.513 105 Q N -0.229 119.722 119.800 0.252 0.000 2.435 105 Q HA 0.238 4.578 4.340 -0.000 0.000 0.207 105 Q C 0.792 176.935 176.000 0.237 0.000 0.956 105 Q CA 0.945 56.895 55.803 0.246 0.000 0.917 105 Q CB -0.210 28.611 28.738 0.138 0.000 0.997 105 Q HN 1.802 nan 8.270 nan 0.000 0.497 106 G N 0.133 109.006 108.800 0.122 0.000 2.697 106 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.686 106 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.686 106 G C -0.984 173.841 174.900 -0.125 0.000 1.179 106 G CA -0.311 44.600 45.100 -0.316 0.000 0.765 106 G HN 0.174 nan 8.290 nan 0.000 0.649 107 T N 2.559 117.052 114.554 -0.101 0.000 2.847 107 T HA 0.550 4.900 4.350 -0.000 0.000 0.291 107 T C 0.238 174.968 174.700 0.051 0.000 0.998 107 T CA -0.564 61.556 62.100 0.033 0.000 0.967 107 T CB 1.458 70.408 68.868 0.137 0.000 0.954 107 T HN 0.735 nan 8.240 nan 0.000 0.441 108 L N 4.888 126.125 121.223 0.022 0.000 2.290 108 L HA 0.625 4.965 4.340 -0.000 0.000 0.284 108 L C -0.969 175.950 176.870 0.083 0.000 1.078 108 L CA -0.392 54.467 54.840 0.031 0.000 0.815 108 L CB 0.704 42.758 42.059 -0.007 0.000 1.162 108 L HN 0.377 nan 8.230 nan 0.000 0.435 109 V N 4.115 124.115 119.914 0.143 0.000 2.409 109 V HA 0.359 4.479 4.120 -0.000 0.000 0.291 109 V C -0.042 176.127 176.094 0.125 0.000 1.020 109 V CA -0.442 61.946 62.300 0.146 0.000 0.848 109 V CB 2.078 34.037 31.823 0.226 0.000 0.990 109 V HN 0.790 nan 8.190 nan 0.000 0.430 110 T N 4.635 119.244 114.554 0.092 0.000 2.772 110 T HA 0.438 4.787 4.350 -0.000 0.000 0.288 110 T C -0.268 174.507 174.700 0.126 0.000 0.994 110 T CA -0.305 61.859 62.100 0.107 0.000 0.951 110 T CB 1.321 70.232 68.868 0.071 0.000 0.933 110 T HN 0.326 nan 8.240 nan 0.000 0.447 111 V N 3.684 123.678 119.914 0.133 0.000 2.348 111 V HA 0.685 4.805 4.120 -0.000 0.000 0.270 111 V C 0.281 176.458 176.094 0.139 0.000 1.037 111 V CA -0.219 62.153 62.300 0.120 0.000 0.872 111 V CB 0.820 32.703 31.823 0.100 0.000 1.002 111 V HN 0.905 nan 8.190 nan 0.000 0.464 112 S N 2.717 118.509 115.700 0.153 0.000 2.567 112 S HA 0.430 4.900 4.470 -0.000 0.000 0.270 112 S C 0.541 175.209 174.600 0.114 0.000 1.152 112 S CA 0.133 58.425 58.200 0.153 0.000 0.835 112 S CB 2.183 65.561 63.200 0.297 0.000 1.115 112 S HN 0.875 nan 8.310 nan 0.000 0.459 113 S N 1.442 117.171 115.700 0.048 0.000 2.539 113 S HA 0.515 4.985 4.470 -0.000 0.000 0.221 113 S C 0.722 175.315 174.600 -0.011 0.000 0.987 113 S CA 0.239 58.454 58.200 0.026 0.000 0.929 113 S CB 0.051 63.253 63.200 0.004 0.000 0.832 113 S HN 1.096 nan 8.310 nan 0.000 0.492 114 A N 2.747 125.516 122.820 -0.086 0.000 2.445 114 A HA 0.427 4.747 4.320 -0.000 0.000 0.242 114 A C 0.479 178.007 177.584 -0.094 0.000 1.075 114 A CA -0.580 51.303 52.037 -0.256 0.000 0.777 114 A CB 0.070 18.607 19.000 -0.771 0.000 1.013 114 A HN 0.696 nan 8.150 nan 0.000 0.493 115 K N 1.146 121.504 120.400 -0.070 0.000 2.154 115 K HA 0.416 4.736 4.320 -0.000 0.000 0.264 115 K C -0.425 176.302 176.600 0.212 0.000 1.008 115 K CA -0.336 55.992 56.287 0.070 0.000 0.937 115 K CB 0.317 32.841 32.500 0.039 0.000 1.002 115 K HN 0.402 nan 8.250 nan 0.000 0.469 116 T N 2.176 116.885 114.554 0.258 0.000 2.870 116 T HA 0.114 4.464 4.350 -0.000 0.000 0.300 116 T C -0.551 174.312 174.700 0.272 0.000 0.989 116 T CA -0.003 62.295 62.100 0.330 0.000 1.139 116 T CB 0.469 69.469 68.868 0.219 0.000 0.920 116 T HN 0.591 nan 8.240 nan 0.000 0.537 117 T N 2.609 117.369 114.554 0.344 0.000 2.928 117 T HA 0.607 4.957 4.350 -0.000 0.000 0.296 117 T C -0.085 174.760 174.700 0.241 0.000 1.000 117 T CA -0.713 61.531 62.100 0.239 0.000 0.989 117 T CB 1.518 70.499 68.868 0.189 0.000 1.005 117 T HN 0.720 nan 8.240 nan 0.000 0.442 118 A N 5.216 128.139 122.820 0.172 0.000 2.401 118 A HA 0.661 4.980 4.320 -0.000 0.000 0.259 118 A C -2.058 175.544 177.584 0.030 0.000 1.103 118 A CA -1.202 50.905 52.037 0.117 0.000 0.789 118 A CB -0.195 18.865 19.000 0.100 0.000 1.035 118 A HN 0.548 nan 8.150 nan 0.000 0.491 119 P HA 0.279 nan 4.420 nan 0.000 0.276 119 P C -0.550 176.685 177.300 -0.108 0.000 1.261 119 P CA -0.328 62.745 63.100 -0.045 0.000 0.800 119 P CB 1.070 32.670 31.700 -0.166 0.000 1.066 120 S N -0.091 115.508 115.700 -0.168 0.000 2.451 120 S HA 0.390 4.860 4.470 -0.000 0.000 0.301 120 S C -0.211 174.040 174.600 -0.582 0.000 1.116 120 S CA -0.612 57.358 58.200 -0.383 0.000 1.093 120 S CB 0.851 63.794 63.200 -0.429 0.000 1.017 120 S HN 0.185 nan 8.310 nan 0.000 0.482 121 V N 4.581 124.164 119.914 -0.552 0.000 2.370 121 V HA 0.428 4.548 4.120 -0.000 0.000 0.283 121 V C -1.360 174.487 176.094 -0.412 0.000 1.023 121 V CA -0.605 61.451 62.300 -0.407 0.000 0.857 121 V CB 0.388 32.075 31.823 -0.227 0.000 0.985 121 V HN 0.767 nan 8.190 nan 0.000 0.443 122 Y N 6.149 126.453 120.300 0.006 0.000 2.341 122 Y HA 0.536 5.086 4.550 -0.000 0.000 0.338 122 Y C -2.188 173.730 175.900 0.030 0.000 0.965 122 Y CA -3.357 54.756 58.100 0.021 0.000 1.108 122 Y CB 1.940 40.416 38.460 0.028 0.000 1.180 122 Y HN 0.426 nan 8.280 nan 0.000 0.458 123 P HA 0.256 nan 4.420 nan 0.000 0.280 123 P C -0.952 176.429 177.300 0.135 0.000 1.244 123 P CA -0.171 63.021 63.100 0.153 0.000 0.784 123 P CB 1.479 33.264 31.700 0.142 0.000 0.913 124 L N 2.725 124.019 121.223 0.118 0.000 2.301 124 L HA 0.576 4.915 4.340 -0.000 0.000 0.278 124 L C 0.558 177.424 176.870 -0.005 0.000 1.022 124 L CA -0.747 54.134 54.840 0.068 0.000 0.854 124 L CB 1.221 43.326 42.059 0.076 0.000 1.226 124 L HN 0.362 nan 8.230 nan 0.000 0.429 125 A N 5.460 128.281 122.820 0.001 0.000 2.312 125 A HA 0.865 5.185 4.320 -0.000 0.000 0.326 125 A C -2.242 175.333 177.584 -0.014 0.000 1.172 125 A CA -1.279 50.727 52.037 -0.051 0.000 0.821 125 A CB 0.505 19.577 19.000 0.121 0.000 1.166 125 A HN 0.454 nan 8.150 nan 0.000 0.493 126 P HA 0.305 nan 4.420 nan 0.000 0.274 126 P C 0.052 177.394 177.300 0.071 0.000 1.237 126 P CA -0.118 62.990 63.100 0.012 0.000 0.793 126 P CB 1.799 33.498 31.700 -0.002 0.000 0.977 127 V N 0.511 120.455 119.914 0.050 0.000 3.151 127 V HA 0.028 4.148 4.120 -0.000 0.000 0.235 127 V C 1.097 177.215 176.094 0.039 0.000 1.501 127 V CA 0.865 63.197 62.300 0.053 0.000 1.211 127 V CB 0.295 32.142 31.823 0.040 0.000 1.049 127 V HN 0.692 nan 8.190 nan 0.000 0.455 128 C N 0.083 119.398 119.300 0.026 0.000 3.919 128 C HA 0.439 4.899 4.460 -0.000 0.000 0.422 128 C C 2.018 177.016 174.990 0.013 0.000 1.533 128 C CA 0.252 59.281 59.018 0.019 0.000 2.014 128 C CB -0.042 27.706 27.740 0.012 0.000 2.967 128 C HN 0.571 nan 8.230 nan 0.000 0.692 129 G N 1.868 110.673 108.800 0.008 0.000 3.279 129 G HA2 0.090 4.050 3.960 -0.000 0.000 0.230 129 G HA3 0.090 4.050 3.960 -0.000 0.000 0.230 129 G C 0.680 175.575 174.900 -0.008 0.000 1.230 129 G CA 0.732 45.829 45.100 -0.005 0.000 0.891 129 G HN 0.709 nan 8.290 nan 0.000 0.518 130 D N -0.679 119.730 120.400 0.014 0.000 2.123 130 D HA -0.061 4.579 4.640 -0.000 0.000 0.200 130 D C 1.241 177.556 176.300 0.025 0.000 0.976 130 D CA 1.142 55.162 54.000 0.033 0.000 0.831 130 D CB -0.717 40.117 40.800 0.058 0.000 0.974 130 D HN 0.037 nan 8.370 nan 0.000 0.469 131 T N 0.041 114.606 114.554 0.018 0.000 4.194 131 T HA -0.214 4.136 4.350 -0.000 0.000 0.339 131 T C 0.305 175.019 174.700 0.023 0.000 0.757 131 T CA 0.699 62.809 62.100 0.016 0.000 1.931 131 T CB -2.613 66.261 68.868 0.009 0.000 1.886 131 T HN 0.604 nan 8.240 nan 0.000 0.878 132 T N -1.397 113.174 114.554 0.029 0.000 0.572 132 T HA -0.123 4.226 4.350 -0.000 0.000 0.774 132 T C 1.121 175.845 174.700 0.040 0.000 0.992 132 T CA 0.804 62.923 62.100 0.032 0.000 4.077 132 T CB -1.111 67.771 68.868 0.023 0.000 2.303 132 T HN 1.417 nan 8.240 nan 0.000 0.398 133 G N -1.128 107.692 108.800 0.034 0.000 2.510 133 G HA2 0.504 4.464 3.960 -0.000 0.000 0.280 133 G HA3 0.504 4.464 3.960 -0.000 0.000 0.280 133 G C 0.832 175.751 174.900 0.031 0.000 1.386 133 G CA 0.851 45.973 45.100 0.037 0.000 1.047 133 G HN 2.004 nan 8.290 nan 0.000 0.527 134 S N -2.348 113.369 115.700 0.029 0.000 3.186 134 S HA -0.254 4.216 4.470 -0.000 0.000 0.249 134 S C 0.655 175.269 174.600 0.025 0.000 1.453 134 S CA 2.195 60.408 58.200 0.022 0.000 3.213 134 S CB -1.937 61.272 63.200 0.016 0.000 0.764 134 S HN 2.505 nan 8.310 nan 0.000 0.474 135 S N 1.464 117.177 115.700 0.023 0.000 2.548 135 S HA 0.821 5.291 4.470 -0.000 0.000 0.286 135 S C -0.751 173.862 174.600 0.021 0.000 1.098 135 S CA 0.194 58.405 58.200 0.018 0.000 0.930 135 S CB 1.915 65.116 63.200 0.003 0.000 1.070 135 S HN 1.724 nan 8.310 nan 0.000 0.480 136 V N 2.040 121.964 119.914 0.017 0.000 2.823 136 V HA 0.871 4.991 4.120 -0.000 0.000 0.312 136 V C -0.433 175.613 176.094 -0.080 0.000 1.072 136 V CA 0.104 62.406 62.300 0.003 0.000 0.937 136 V CB 2.129 34.002 31.823 0.083 0.000 1.013 136 V HN 1.313 nan 8.190 nan 0.000 0.430 137 T N 6.761 121.252 114.554 -0.104 0.000 2.807 137 T HA 0.687 5.037 4.350 -0.000 0.000 0.279 137 T C -1.031 173.536 174.700 -0.222 0.000 0.993 137 T CA -0.654 61.354 62.100 -0.152 0.000 0.970 137 T CB 1.047 69.873 68.868 -0.070 0.000 0.950 137 T HN 0.500 nan 8.240 nan 0.000 0.441 138 L N 3.079 124.105 121.223 -0.330 0.000 2.331 138 L HA 0.962 5.302 4.340 -0.000 0.000 0.268 138 L C 0.947 177.726 176.870 -0.151 0.000 1.015 138 L CA -0.575 54.059 54.840 -0.343 0.000 0.807 138 L CB 1.179 42.907 42.059 -0.552 0.000 1.293 138 L HN 1.042 nan 8.230 nan 0.000 0.451 139 G N -1.087 107.744 108.800 0.051 0.000 2.695 139 G HA2 0.545 4.505 3.960 -0.000 0.000 0.290 139 G HA3 0.545 4.505 3.960 -0.000 0.000 0.290 139 G C -2.016 173.129 174.900 0.407 0.000 1.410 139 G CA -0.333 44.928 45.100 0.268 0.000 0.844 139 G HN 0.617 nan 8.290 nan 0.000 0.478 140 c N 0.603 119.425 118.600 0.371 0.000 2.446 140 c HA 0.693 5.263 4.570 -0.000 0.000 0.329 140 c C -0.977 173.188 174.090 0.125 0.000 1.166 140 c CA -0.703 55.722 56.329 0.161 0.000 1.341 140 c CB 0.287 42.730 42.510 -0.111 0.000 1.970 140 c HN 0.765 nan 8.230 nan 0.000 0.452 141 L N 7.277 128.571 121.223 0.118 0.000 2.276 141 L HA 0.697 5.037 4.340 -0.000 0.000 0.286 141 L C -0.637 176.268 176.870 0.058 0.000 1.024 141 L CA 0.127 55.046 54.840 0.131 0.000 0.826 141 L CB 1.377 43.559 42.059 0.205 0.000 1.211 141 L HN 0.508 nan 8.230 nan 0.000 0.422 142 V N 6.129 126.073 119.914 0.050 0.000 2.328 142 V HA 0.521 4.641 4.120 -0.000 0.000 0.278 142 V C -0.081 176.096 176.094 0.139 0.000 1.021 142 V CA -0.616 61.687 62.300 0.004 0.000 0.838 142 V CB 0.799 32.593 31.823 -0.048 0.000 0.999 142 V HN 0.831 nan 8.190 nan 0.000 0.447 143 K N 2.665 123.121 120.400 0.092 0.000 2.443 143 K HA 0.808 5.128 4.320 -0.000 0.000 0.251 143 K C 0.321 177.005 176.600 0.140 0.000 0.972 143 K CA -0.294 56.089 56.287 0.159 0.000 0.833 143 K CB 2.247 34.838 32.500 0.152 0.000 1.317 143 K HN 0.978 nan 8.250 nan 0.000 0.441 144 G N 1.446 110.311 108.800 0.108 0.000 2.248 144 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.263 144 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.263 144 G C -0.798 174.173 174.900 0.118 0.000 1.082 144 G CA 0.776 45.920 45.100 0.073 0.000 0.863 144 G HN 0.809 nan 8.290 nan 0.000 0.495 145 Y N -2.128 118.194 120.300 0.037 0.000 2.562 145 Y HA 0.887 5.437 4.550 -0.000 0.000 0.343 145 Y C -0.626 175.412 175.900 0.230 0.000 1.025 145 Y CA -3.156 54.930 58.100 -0.023 0.000 1.082 145 Y CB 1.628 39.875 38.460 -0.355 0.000 1.264 145 Y HN 0.491 nan 8.280 nan 0.000 0.478 146 F N 3.701 123.787 119.950 0.227 0.000 2.654 146 F HA 0.639 5.166 4.527 -0.000 0.000 0.314 146 F C -3.070 172.990 175.800 0.434 0.000 1.116 146 F CA -1.893 56.291 58.000 0.307 0.000 1.017 146 F CB 2.424 41.508 39.000 0.141 0.000 1.285 146 F HN 0.472 nan 8.300 nan 0.000 0.448 147 P HA 0.281 nan 4.420 nan 0.000 0.325 147 P C -1.049 176.234 177.300 -0.028 0.000 1.298 147 P CA -0.290 62.364 63.100 -0.743 0.000 0.771 147 P CB 1.411 32.559 31.700 -0.921 0.000 1.389 148 E N 0.204 120.254 120.200 -0.251 0.000 2.374 148 E HA 0.282 4.632 4.350 -0.000 0.000 0.260 148 E C -1.755 174.801 176.600 -0.073 0.000 1.101 148 E CA -1.104 55.196 56.400 -0.166 0.000 0.907 148 E CB 0.018 29.469 29.700 -0.415 0.000 1.014 148 E HN 0.413 nan 8.360 nan 0.000 0.427 149 P HA 0.366 nan 4.420 nan 0.000 0.288 149 P C -0.836 176.467 177.300 0.006 0.000 1.297 149 P CA -0.601 62.483 63.100 -0.027 0.000 0.864 149 P CB 1.464 33.133 31.700 -0.053 0.000 1.237 150 V N -0.414 119.433 119.914 -0.112 0.000 2.864 150 V HA 0.471 4.591 4.120 -0.000 0.000 0.314 150 V C -0.128 175.873 176.094 -0.154 0.000 1.073 150 V CA -0.323 61.840 62.300 -0.228 0.000 0.956 150 V CB 2.290 33.718 31.823 -0.660 0.000 1.023 150 V HN 0.613 nan 8.190 nan 0.000 0.435 151 T N 4.899 119.366 114.554 -0.144 0.000 2.792 151 T HA 0.664 5.014 4.350 -0.000 0.000 0.280 151 T C -0.659 173.953 174.700 -0.147 0.000 0.990 151 T CA -0.071 61.960 62.100 -0.116 0.000 0.960 151 T CB 1.067 69.882 68.868 -0.089 0.000 0.939 151 T HN 0.493 nan 8.240 nan 0.000 0.439 161 S N -0.580 115.150 115.700 0.050 0.000 3.445 161 S HA -0.184 4.286 4.470 -0.000 0.000 0.319 161 S C 1.320 175.937 174.600 0.029 0.000 1.209 161 S CA 1.980 60.193 58.200 0.023 0.000 0.934 161 S CB -1.301 61.910 63.200 0.020 0.000 0.999 161 S HN 1.151 nan 8.310 nan 0.000 0.582 162 G N -0.874 107.958 108.800 0.053 0.000 2.213 162 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.226 162 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.226 162 G C 0.871 175.804 174.900 0.055 0.000 0.992 162 G CA 0.668 45.798 45.100 0.050 0.000 0.632 162 G HN 0.775 nan 8.290 nan 0.000 0.511 163 S N -0.644 115.092 115.700 0.059 0.000 2.383 163 S HA 0.029 4.499 4.470 -0.000 0.000 0.229 163 S C 0.938 175.570 174.600 0.052 0.000 1.030 163 S CA 1.346 59.576 58.200 0.050 0.000 1.002 163 S CB -0.034 63.198 63.200 0.052 0.000 0.829 163 S HN 0.714 nan 8.310 nan 0.000 0.467 164 L N 2.143 123.416 121.223 0.084 0.000 2.272 164 L HA 0.397 4.737 4.340 -0.000 0.000 0.284 164 L C 0.687 177.599 176.870 0.071 0.000 1.045 164 L CA -0.068 54.810 54.840 0.063 0.000 0.842 164 L CB 0.633 42.736 42.059 0.073 0.000 1.224 164 L HN 0.104 nan 8.230 nan 0.000 0.430 165 S N 0.294 116.007 115.700 0.021 0.000 2.593 165 S HA 0.276 4.745 4.470 -0.000 0.000 0.235 165 S C 0.649 175.223 174.600 -0.045 0.000 1.059 165 S CA -0.220 57.987 58.200 0.012 0.000 0.953 165 S CB 0.077 63.285 63.200 0.013 0.000 0.897 165 S HN 0.475 nan 8.310 nan 0.000 0.507 166 S N 1.764 117.426 115.700 -0.062 0.000 2.537 166 S HA 0.702 5.172 4.470 -0.000 0.000 0.275 166 S C 0.604 175.119 174.600 -0.142 0.000 1.272 166 S CA 0.154 58.298 58.200 -0.093 0.000 1.050 166 S CB 0.691 63.852 63.200 -0.066 0.000 0.961 166 S HN 1.219 nan 8.310 nan 0.000 0.496 170 H N 1.792 120.818 119.070 -0.074 0.000 2.823 170 H HA 0.758 5.314 4.556 -0.000 0.000 0.332 170 H C -0.538 174.592 175.328 -0.330 0.000 0.980 170 H CA -0.194 55.687 56.048 -0.278 0.000 1.286 170 H CB 2.157 31.682 29.762 -0.394 0.000 1.541 170 H HN 0.892 nan 8.280 nan 0.000 0.521 171 T N 4.613 119.042 114.554 -0.208 0.000 2.756 171 T HA 0.274 4.624 4.350 -0.000 0.000 0.290 171 T C -0.351 174.210 174.700 -0.232 0.000 0.985 171 T CA -0.626 61.418 62.100 -0.093 0.000 0.955 171 T CB 0.050 68.924 68.868 0.010 0.000 0.930 171 T HN 0.222 nan 8.240 nan 0.000 0.451 172 F N 3.614 123.630 119.950 0.109 0.000 2.384 172 F HA 0.402 4.929 4.527 -0.000 0.000 0.338 172 F C -1.795 174.050 175.800 0.075 0.000 1.103 172 F CA -2.629 55.421 58.000 0.084 0.000 1.157 172 F CB 0.024 39.069 39.000 0.076 0.000 1.167 172 F HN 0.314 nan 8.300 nan 0.000 0.529 173 P HA 0.114 nan 4.420 nan 0.000 0.265 173 P C -0.794 176.611 177.300 0.175 0.000 1.193 173 P CA -0.148 63.042 63.100 0.150 0.000 0.765 173 P CB 0.468 32.243 31.700 0.126 0.000 0.823 174 A N 3.349 126.258 122.820 0.148 0.000 2.498 174 A HA 0.317 4.637 4.320 -0.000 0.000 0.239 174 A C -0.095 177.628 177.584 0.232 0.000 1.068 174 A CA 0.084 52.233 52.037 0.187 0.000 0.766 174 A CB -0.025 19.046 19.000 0.117 0.000 1.003 174 A HN 0.390 nan 8.150 nan 0.000 0.497 175 V N 3.829 123.887 119.914 0.240 0.000 2.495 175 V HA 0.324 4.443 4.120 -0.000 0.000 0.298 175 V C 0.110 176.288 176.094 0.140 0.000 1.031 175 V CA -0.624 61.788 62.300 0.187 0.000 0.871 175 V CB 1.571 33.454 31.823 0.101 0.000 0.988 175 V HN 0.837 nan 8.190 nan 0.000 0.432 176 L N 4.373 125.607 121.223 0.018 0.000 2.326 176 L HA 0.540 4.880 4.340 -0.000 0.000 0.278 176 L C -0.415 176.354 176.870 -0.168 0.000 1.092 176 L CA 0.102 54.757 54.840 -0.308 0.000 0.810 176 L CB 1.208 43.004 42.059 -0.439 0.000 1.153 176 L HN 0.722 nan 8.230 nan 0.000 0.439 177 Q N 3.272 122.960 119.800 -0.186 0.000 2.313 177 Q HA 0.255 4.595 4.340 -0.000 0.000 0.255 177 Q C -0.838 175.087 176.000 -0.124 0.000 0.944 177 Q CA -0.347 55.387 55.803 -0.114 0.000 0.881 177 Q CB 2.240 30.940 28.738 -0.064 0.000 1.375 177 Q HN 0.954 nan 8.270 nan 0.000 0.422 182 L N 0.872 121.957 121.223 -0.229 0.000 2.401 182 L HA 0.482 4.822 4.340 -0.000 0.000 0.266 182 L C -0.912 175.789 176.870 -0.283 0.000 0.991 182 L CA -0.936 53.803 54.840 -0.168 0.000 0.818 182 L CB 1.793 43.801 42.059 -0.085 0.000 1.321 182 L HN -0.205 nan 8.230 nan 0.000 0.413 183 Y N 0.309 120.394 120.300 -0.358 0.000 2.335 183 Y HA 0.526 5.076 4.550 -0.000 0.000 0.323 183 Y C 0.443 176.095 175.900 -0.413 0.000 1.224 183 Y CA -0.225 57.580 58.100 -0.493 0.000 1.241 183 Y CB 1.999 39.892 38.460 -0.944 0.000 1.235 183 Y HN 0.389 nan 8.280 nan 0.000 0.492 184 T N 3.949 118.539 114.554 0.060 0.000 2.886 184 T HA 0.608 4.958 4.350 -0.000 0.000 0.292 184 T C -1.577 173.256 174.700 0.221 0.000 1.012 184 T CA -0.655 61.535 62.100 0.149 0.000 0.982 184 T CB 1.202 70.129 68.868 0.098 0.000 1.018 184 T HN 0.527 nan 8.240 nan 0.000 0.451 185 L N 2.622 124.007 121.223 0.270 0.000 2.409 185 L HA 0.875 5.215 4.340 -0.000 0.000 0.262 185 L C -0.819 176.167 176.870 0.193 0.000 0.992 185 L CA -0.316 54.667 54.840 0.239 0.000 0.817 185 L CB 2.038 44.251 42.059 0.257 0.000 1.350 185 L HN 0.806 nan 8.230 nan 0.000 0.411 186 S N 1.685 117.526 115.700 0.236 0.000 2.595 186 S HA 0.856 5.326 4.470 -0.000 0.000 0.281 186 S C -0.996 173.864 174.600 0.433 0.000 1.117 186 S CA -0.652 57.700 58.200 0.252 0.000 0.873 186 S CB 1.832 65.124 63.200 0.153 0.000 1.108 186 S HN 0.747 nan 8.310 nan 0.000 0.477 187 S N 0.625 116.575 115.700 0.416 0.000 2.540 187 S HA 0.775 5.245 4.470 -0.000 0.000 0.275 187 S C -0.958 173.980 174.600 0.564 0.000 1.123 187 S CA -0.385 58.115 58.200 0.500 0.000 0.907 187 S CB 1.350 64.797 63.200 0.411 0.000 1.081 187 S HN 1.488 nan 8.310 nan 0.000 0.476 188 S N 2.312 118.306 115.700 0.489 0.000 2.568 188 S HA 0.867 5.337 4.470 -0.000 0.000 0.302 188 S C -0.961 173.631 174.600 -0.012 0.000 1.082 188 S CA -0.757 57.607 58.200 0.272 0.000 1.009 188 S CB 1.612 65.003 63.200 0.318 0.000 1.069 188 S HN 1.077 nan 8.310 nan 0.000 0.500 189 V N 1.774 121.483 119.914 -0.341 0.000 2.686 189 V HA 0.669 4.789 4.120 -0.000 0.000 0.306 189 V C -1.072 174.789 176.094 -0.388 0.000 1.065 189 V CA -0.137 61.815 62.300 -0.580 0.000 0.894 189 V CB 2.160 33.191 31.823 -1.321 0.000 1.004 189 V HN 1.135 nan 8.190 nan 0.000 0.424 190 T N 6.503 120.901 114.554 -0.260 0.000 2.779 190 T HA 0.686 5.036 4.350 -0.000 0.000 0.280 190 T C -0.359 174.248 174.700 -0.155 0.000 0.987 190 T CA -0.296 61.704 62.100 -0.167 0.000 0.966 190 T CB 1.289 70.109 68.868 -0.079 0.000 0.933 190 T HN 1.030 nan 8.240 nan 0.000 0.442 191 V N 0.532 120.371 119.914 -0.124 0.000 3.126 191 V HA 0.876 4.996 4.120 -0.000 0.000 0.314 191 V C 0.378 176.465 176.094 -0.011 0.000 1.138 191 V CA -1.299 60.960 62.300 -0.068 0.000 1.034 191 V CB 1.386 33.177 31.823 -0.054 0.000 1.075 191 V HN 0.890 nan 8.190 nan 0.000 0.442 192 T N -0.857 113.703 114.554 0.010 0.000 2.898 192 T HA 0.226 4.576 4.350 -0.000 0.000 0.301 192 T C 1.110 175.848 174.700 0.062 0.000 1.049 192 T CA 0.431 62.547 62.100 0.027 0.000 1.095 192 T CB 0.963 69.843 68.868 0.020 0.000 0.976 192 T HN 0.837 nan 8.240 nan 0.000 0.539 193 S N 1.553 117.290 115.700 0.061 0.000 2.440 193 S HA -0.034 4.436 4.470 -0.000 0.000 0.238 193 S C 1.287 175.928 174.600 0.068 0.000 1.010 193 S CA 0.531 58.781 58.200 0.084 0.000 0.972 193 S CB -0.365 62.871 63.200 0.060 0.000 0.774 193 S HN 0.798 nan 8.310 nan 0.000 0.501 197 W N 3.931 125.223 121.300 -0.014 0.000 2.606 197 W HA 0.661 5.321 4.660 -0.000 0.000 0.332 197 W C -3.084 173.434 176.519 -0.002 0.000 1.052 197 W CA -1.977 55.364 57.345 -0.006 0.000 1.223 197 W CB 1.235 30.686 29.460 -0.015 0.000 1.383 197 W HN -0.038 nan 8.180 nan 0.000 0.524 201 Q N 2.766 122.560 119.800 -0.009 0.000 2.257 201 Q HA 0.818 5.158 4.340 -0.000 0.000 0.262 201 Q C -0.481 175.585 176.000 0.110 0.000 0.997 201 Q CA -0.592 55.235 55.803 0.040 0.000 0.873 201 Q CB 1.009 29.780 28.738 0.054 0.000 1.312 201 Q HN 0.328 nan 8.270 nan 0.000 0.450 202 S N 1.907 117.681 115.700 0.123 0.000 2.565 202 S HA 0.594 5.064 4.470 -0.000 0.000 0.274 202 S C -0.032 174.711 174.600 0.238 0.000 1.309 202 S CA -0.770 57.551 58.200 0.202 0.000 1.043 202 S CB 0.318 63.607 63.200 0.148 0.000 0.939 202 S HN 0.580 nan 8.310 nan 0.000 0.504 203 I N 2.664 123.424 120.570 0.316 0.000 2.406 203 I HA 0.434 4.604 4.170 -0.000 0.000 0.290 203 I C 0.295 176.598 176.117 0.310 0.000 0.999 203 I CA -0.170 61.290 61.300 0.267 0.000 1.124 203 I CB 1.162 39.245 38.000 0.138 0.000 1.289 203 I HN 0.739 nan 8.210 nan 0.000 0.441 207 N N 3.650 122.132 118.700 -0.363 0.000 2.400 207 N HA 0.754 5.494 4.740 -0.000 0.000 0.288 207 N C -1.034 174.333 175.510 -0.239 0.000 1.024 207 N CA -0.644 52.274 53.050 -0.220 0.000 0.894 207 N CB 2.056 40.459 38.487 -0.140 0.000 1.173 207 N HN 0.496 nan 8.380 nan 0.000 0.487 208 V N 0.722 120.522 119.914 -0.190 0.000 2.709 208 V HA 0.856 4.976 4.120 -0.000 0.000 0.308 208 V C -0.660 175.353 176.094 -0.137 0.000 1.062 208 V CA -0.806 61.381 62.300 -0.188 0.000 0.901 208 V CB 1.605 33.299 31.823 -0.215 0.000 1.003 208 V HN 0.825 nan 8.190 nan 0.000 0.425 209 A N 2.468 125.213 122.820 -0.125 0.000 2.374 209 A HA 0.744 5.064 4.320 -0.000 0.000 0.305 209 A C -0.925 176.627 177.584 -0.053 0.000 1.053 209 A CA -0.480 51.508 52.037 -0.080 0.000 0.726 209 A CB 1.142 20.099 19.000 -0.072 0.000 1.229 209 A HN 1.005 nan 8.150 nan 0.000 0.431 210 H N 5.344 124.324 119.070 -0.150 0.000 2.791 210 H HA 0.258 4.814 4.556 -0.000 0.000 0.272 210 H C -2.053 173.223 175.328 -0.086 0.000 1.188 210 H CA -2.006 53.950 56.048 -0.154 0.000 1.436 210 H CB 1.712 31.372 29.762 -0.170 0.000 1.467 210 H HN 0.464 nan 8.280 nan 0.000 0.500 211 P HA -0.240 nan 4.420 nan 0.000 0.215 211 P C 1.459 178.586 177.300 -0.287 0.000 1.163 211 P CA 1.901 64.877 63.100 -0.208 0.000 0.894 211 P CB 0.133 31.741 31.700 -0.155 0.000 0.791 212 A N 0.506 123.031 122.820 -0.492 0.000 1.958 212 A HA -0.205 4.115 4.320 -0.000 0.000 0.221 212 A C 2.183 179.614 177.584 -0.255 0.000 1.178 212 A CA 2.843 54.644 52.037 -0.393 0.000 0.642 212 A CB -1.427 17.302 19.000 -0.452 0.000 0.816 212 A HN 0.465 nan 8.150 nan 0.000 0.453 213 S N -2.645 112.883 115.700 -0.287 0.000 2.593 213 S HA 0.355 4.825 4.470 -0.000 0.000 0.236 213 S C 0.458 175.056 174.600 -0.005 0.000 0.991 213 S CA 0.671 58.866 58.200 -0.009 0.000 0.963 213 S CB -0.156 63.170 63.200 0.210 0.000 0.865 213 S HN 0.753 nan 8.310 nan 0.000 0.488 214 S N 1.267 116.929 115.700 -0.062 0.000 3.631 214 S HA -0.129 4.341 4.470 -0.000 0.000 0.366 214 S C 0.032 174.628 174.600 -0.006 0.000 0.993 214 S CA 0.964 59.142 58.200 -0.036 0.000 1.167 214 S CB -2.093 61.093 63.200 -0.023 0.000 0.909 214 S HN 0.783 nan 8.310 nan 0.000 0.478 215 T N 1.619 116.181 114.554 0.013 0.000 2.824 215 T HA 0.618 4.968 4.350 -0.000 0.000 0.280 215 T C -0.136 174.558 174.700 -0.009 0.000 0.995 215 T CA -0.635 61.477 62.100 0.020 0.000 1.009 215 T CB 1.610 70.512 68.868 0.057 0.000 0.955 215 T HN 0.226 nan 8.240 nan 0.000 0.452 216 K N 2.374 122.759 120.400 -0.025 0.000 2.601 216 K HA 0.674 4.994 4.320 -0.000 0.000 0.249 216 K C -1.804 174.768 176.600 -0.047 0.000 0.966 216 K CA -0.775 55.487 56.287 -0.042 0.000 0.827 216 K CB 1.500 33.978 32.500 -0.036 0.000 1.178 216 K HN 0.428 nan 8.250 nan 0.000 0.437 217 V N 2.863 122.736 119.914 -0.069 0.000 2.888 217 V HA 0.641 4.761 4.120 -0.000 0.000 0.309 217 V C -1.893 174.150 176.094 -0.085 0.000 1.114 217 V CA -0.499 61.760 62.300 -0.069 0.000 0.940 217 V CB 2.251 34.027 31.823 -0.078 0.000 1.021 217 V HN 0.902 nan 8.190 nan 0.000 0.426 218 D N 5.225 125.588 120.400 -0.062 0.000 2.502 218 D HA 0.579 5.218 4.640 -0.000 0.000 0.249 218 D C -1.020 175.257 176.300 -0.040 0.000 1.092 218 D CA -0.539 53.424 54.000 -0.063 0.000 0.839 218 D CB 1.605 42.385 40.800 -0.034 0.000 1.264 218 D HN 0.285 nan 8.370 nan 0.000 0.511 219 K N 1.765 122.135 120.400 -0.050 0.000 2.323 219 K HA 0.367 4.687 4.320 -0.000 0.000 0.259 219 K C -0.664 175.965 176.600 0.048 0.000 0.947 219 K CA -0.732 55.554 56.287 -0.001 0.000 0.819 219 K CB 2.058 34.551 32.500 -0.011 0.000 1.109 219 K HN 0.306 nan 8.250 nan 0.000 0.429 220 K N 3.796 124.248 120.400 0.088 0.000 2.248 220 K HA 0.268 4.588 4.320 -0.000 0.000 0.281 220 K C -0.103 176.607 176.600 0.183 0.000 1.054 220 K CA -0.645 55.726 56.287 0.140 0.000 0.903 220 K CB 0.577 33.151 32.500 0.124 0.000 1.077 220 K HN 0.356 nan 8.250 nan 0.000 0.474 221 I N 5.343 126.058 120.570 0.241 0.000 2.389 221 I HA 0.073 4.243 4.170 -0.000 0.000 0.295 221 I C 0.470 176.844 176.117 0.429 0.000 1.117 221 I CA 0.188 61.638 61.300 0.250 0.000 1.317 221 I CB -0.113 37.951 38.000 0.108 0.000 1.431 221 I HN 0.568 nan 8.210 nan 0.000 0.521 222 E N 7.339 127.745 120.200 0.343 0.000 2.248 222 E HA 0.474 4.824 4.350 -0.000 0.000 0.272 222 E C -2.047 174.817 176.600 0.439 0.000 1.008 222 E CA -1.560 55.044 56.400 0.340 0.000 0.856 222 E CB 0.830 30.640 29.700 0.183 0.000 1.120 222 E HN 0.293 nan 8.360 nan 0.000 0.397 223 P HA 0.000 nan 4.420 nan 0.000 0.216 223 P CA 0.000 63.290 63.100 0.316 0.000 0.800 223 P CB 0.000 31.672 31.700 -0.046 0.000 0.726