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 1fsk_1_C DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGTE LVRPGASVIL ScKASGYTFT SYWINWVKQR PGQGLEWVGN DATA SEQUENCE IFPSDSYTNY NQKFKDKATL TVDKSSSTAY MQVNSPTSED SAVYYcTRGA DATA SEQUENCE RDTWFAYWGQ GTLVTVSVAK TTPPSVFPLA PGSAAQTNSM VTLGCLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS STWPSETVTC DATA SEQUENCE NVAHPASSTK VDKKIVPRDC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.007 176.000 0.012 0.000 1.003 1 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 1 Q CB 0.000 28.755 28.738 0.027 0.000 1.108 2 V N 2.059 121.967 119.914 -0.010 0.000 3.099 2 V HA 0.350 4.470 4.120 -0.000 0.000 0.249 2 V C -2.400 173.634 176.094 -0.100 0.000 1.451 2 V CA -0.026 62.193 62.300 -0.135 0.000 0.923 2 V CB 1.356 32.892 31.823 -0.477 0.000 1.099 2 V HN 0.889 nan 8.190 nan 0.000 0.486 3 Q N 5.795 125.588 119.800 -0.011 0.000 2.423 3 Q HA 0.751 5.091 4.340 -0.000 0.000 0.278 3 Q C -1.227 174.797 176.000 0.041 0.000 1.097 3 Q CA -0.883 54.938 55.803 0.031 0.000 0.809 3 Q CB 3.310 32.075 28.738 0.045 0.000 1.391 3 Q HN 0.776 nan 8.270 nan 0.000 0.428 4 L N 1.927 123.177 121.223 0.045 0.000 2.337 4 L HA 0.380 4.720 4.340 -0.000 0.000 0.269 4 L C -0.484 176.399 176.870 0.022 0.000 1.018 4 L CA -0.447 54.409 54.840 0.026 0.000 0.876 4 L CB 1.301 43.362 42.059 0.003 0.000 1.236 4 L HN 0.487 nan 8.230 nan 0.000 0.436 5 Q N 4.564 124.366 119.800 0.003 0.000 2.294 5 Q HA 0.326 4.666 4.340 -0.000 0.000 0.257 5 Q C -1.044 174.949 176.000 -0.012 0.000 0.955 5 Q CA -0.248 55.555 55.803 -0.001 0.000 0.936 5 Q CB 1.302 30.033 28.738 -0.011 0.000 1.188 5 Q HN 0.643 nan 8.270 nan 0.000 0.420 6 Q N 2.882 122.685 119.800 0.006 0.000 2.309 6 Q HA 0.561 4.901 4.340 -0.000 0.000 0.273 6 Q C -2.729 173.280 176.000 0.014 0.000 1.040 6 Q CA -2.354 53.456 55.803 0.011 0.000 0.834 6 Q CB 1.437 30.190 28.738 0.026 0.000 1.345 6 Q HN 0.362 nan 8.270 nan 0.000 0.414 7 P HA -0.128 nan 4.420 nan 0.000 0.266 7 P C 0.607 177.904 177.300 -0.004 0.000 1.180 7 P CA 0.856 63.957 63.100 0.002 0.000 0.765 7 P CB 0.531 32.237 31.700 0.009 0.000 0.806 8 G N 1.712 110.498 108.800 -0.023 0.000 2.430 8 G HA2 0.003 3.963 3.960 -0.000 0.000 0.216 8 G HA3 0.003 3.963 3.960 -0.000 0.000 0.216 8 G C -0.108 174.765 174.900 -0.045 0.000 1.146 8 G CA 0.603 45.681 45.100 -0.036 0.000 0.793 8 G HN 0.579 nan 8.290 nan 0.000 0.537 9 T N -0.475 114.048 114.554 -0.051 0.000 2.883 9 T HA 0.672 5.022 4.350 -0.000 0.000 0.301 9 T C -1.614 173.064 174.700 -0.035 0.000 1.158 9 T CA -0.797 61.270 62.100 -0.056 0.000 1.007 9 T CB 2.950 71.755 68.868 -0.105 0.000 1.186 9 T HN -0.027 nan 8.240 nan 0.000 0.499 10 E N 1.154 121.340 120.200 -0.023 0.000 2.287 10 E HA 0.419 4.769 4.350 -0.000 0.000 0.274 10 E C -1.741 174.858 176.600 -0.001 0.000 0.896 10 E CA -0.746 55.650 56.400 -0.006 0.000 0.788 10 E CB 2.964 32.669 29.700 0.008 0.000 1.244 10 E HN 0.441 nan 8.360 nan 0.000 0.408 11 L N 3.079 124.306 121.223 0.007 0.000 2.329 11 L HA 0.654 4.994 4.340 -0.000 0.000 0.279 11 L C -1.297 175.606 176.870 0.054 0.000 1.014 11 L CA -0.796 54.065 54.840 0.035 0.000 0.814 11 L CB 1.774 43.864 42.059 0.052 0.000 1.257 11 L HN 0.345 nan 8.230 nan 0.000 0.424 12 V N 5.406 125.362 119.914 0.070 0.000 2.932 12 V HA 0.566 4.686 4.120 -0.000 0.000 0.307 12 V C -0.636 175.500 176.094 0.070 0.000 1.147 12 V CA -0.817 61.518 62.300 0.059 0.000 0.951 12 V CB 2.361 34.206 31.823 0.036 0.000 1.031 12 V HN 0.780 nan 8.190 nan 0.000 0.426 13 R N 6.026 126.561 120.500 0.058 0.000 2.442 13 R HA 0.280 4.620 4.340 -0.000 0.000 0.291 13 R C -2.425 173.901 176.300 0.044 0.000 1.069 13 R CA -1.542 54.590 56.100 0.053 0.000 1.022 13 R CB 0.510 30.834 30.300 0.040 0.000 0.976 13 R HN 0.498 nan 8.270 nan 0.000 0.443 14 P HA -0.126 nan 4.420 nan 0.000 0.263 14 P C 0.520 177.836 177.300 0.027 0.000 1.168 14 P CA 0.782 63.905 63.100 0.038 0.000 0.759 14 P CB 0.314 32.036 31.700 0.036 0.000 0.782 15 G N 1.061 109.874 108.800 0.023 0.000 2.198 15 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.257 15 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.257 15 G C 0.179 175.085 174.900 0.011 0.000 1.042 15 G CA 0.056 45.165 45.100 0.014 0.000 0.791 15 G HN 0.888 nan 8.290 nan 0.000 0.502 16 A N -0.808 122.020 122.820 0.012 0.000 2.384 16 A HA 0.896 5.216 4.320 -0.000 0.000 0.312 16 A C 0.398 177.981 177.584 -0.001 0.000 1.113 16 A CA 0.473 52.515 52.037 0.007 0.000 0.779 16 A CB 1.611 20.620 19.000 0.014 0.000 1.307 16 A HN 1.361 nan 8.150 nan 0.000 0.436 17 S N 0.016 115.710 115.700 -0.009 0.000 2.523 17 S HA 0.469 4.939 4.470 -0.000 0.000 0.275 17 S C -0.470 174.115 174.600 -0.025 0.000 1.281 17 S CA -0.257 57.930 58.200 -0.021 0.000 1.050 17 S CB 0.125 63.309 63.200 -0.027 0.000 0.937 17 S HN 0.676 nan 8.310 nan 0.000 0.492 18 V N 6.459 126.348 119.914 -0.042 0.000 2.417 18 V HA 0.503 4.623 4.120 -0.000 0.000 0.291 18 V C -0.658 175.392 176.094 -0.074 0.000 1.024 18 V CA -0.668 61.600 62.300 -0.054 0.000 0.861 18 V CB 1.395 33.172 31.823 -0.076 0.000 0.985 18 V HN 0.748 nan 8.190 nan 0.000 0.436 19 I N 6.063 126.609 120.570 -0.041 0.000 2.378 19 I HA 0.435 4.605 4.170 -0.000 0.000 0.291 19 I C -0.259 175.869 176.117 0.018 0.000 0.992 19 I CA -0.127 61.165 61.300 -0.014 0.000 1.154 19 I CB 1.665 39.684 38.000 0.032 0.000 1.315 19 I HN 0.371 nan 8.210 nan 0.000 0.448 20 L N 6.046 127.260 121.223 -0.014 0.000 2.280 20 L HA 0.532 4.872 4.340 -0.000 0.000 0.287 20 L C 0.205 177.170 176.870 0.158 0.000 1.023 20 L CA -0.513 54.355 54.840 0.047 0.000 0.819 20 L CB 1.185 43.230 42.059 -0.023 0.000 1.212 20 L HN 0.661 nan 8.230 nan 0.000 0.420 21 S N 1.849 117.624 115.700 0.126 0.000 2.617 21 S HA 0.601 5.071 4.470 -0.000 0.000 0.283 21 S C -0.510 174.092 174.600 0.002 0.000 1.189 21 S CA -0.747 57.396 58.200 -0.096 0.000 1.036 21 S CB 1.947 65.070 63.200 -0.129 0.000 1.014 21 S HN 0.721 nan 8.310 nan 0.000 0.522 22 c N 3.474 122.011 118.600 -0.105 0.000 2.620 22 c HA 0.638 5.208 4.570 -0.000 0.000 0.356 22 c C -0.777 173.236 174.090 -0.128 0.000 1.082 22 c CA -0.583 55.709 56.329 -0.063 0.000 1.293 22 c CB 0.071 42.526 42.510 -0.091 0.000 1.836 22 c HN 1.116 nan 8.230 nan 0.000 0.453 23 K N 4.948 125.277 120.400 -0.118 0.000 2.293 23 K HA 0.718 5.038 4.320 -0.000 0.000 0.267 23 K C 0.286 176.836 176.600 -0.082 0.000 1.010 23 K CA -0.112 56.086 56.287 -0.148 0.000 0.875 23 K CB 1.401 33.816 32.500 -0.141 0.000 1.106 23 K HN 0.903 nan 8.250 nan 0.000 0.450 24 A N 2.621 125.385 122.820 -0.092 0.000 2.296 24 A HA 0.583 4.903 4.320 -0.000 0.000 0.264 24 A C -0.667 176.896 177.584 -0.035 0.000 1.097 24 A CA -0.083 51.988 52.037 0.057 0.000 0.811 24 A CB 0.376 19.518 19.000 0.237 0.000 1.072 24 A HN 0.904 nan 8.150 nan 0.000 0.495 25 S N -2.219 113.513 115.700 0.054 0.000 2.614 25 S HA 0.552 5.022 4.470 -0.000 0.000 0.280 25 S C 0.236 174.889 174.600 0.088 0.000 1.111 25 S CA 0.106 58.308 58.200 0.003 0.000 0.847 25 S CB 0.619 63.813 63.200 -0.010 0.000 1.079 25 S HN 2.670 nan 8.310 nan 0.000 0.452 26 G N 0.188 109.013 108.800 0.043 0.000 2.176 26 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.253 26 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.253 26 G C -0.233 174.745 174.900 0.130 0.000 0.979 26 G CA 1.152 46.291 45.100 0.065 0.000 0.641 26 G HN 2.284 nan 8.290 nan 0.000 0.530 27 Y N -1.947 118.316 120.300 -0.062 0.000 2.670 27 Y HA 0.725 5.275 4.550 -0.000 0.000 0.334 27 Y C -0.146 175.784 175.900 0.051 0.000 1.185 27 Y CA -0.920 57.157 58.100 -0.038 0.000 1.053 27 Y CB 0.425 38.783 38.460 -0.169 0.000 1.298 27 Y HN 0.110 nan 8.280 nan 0.000 0.459 28 T N 4.131 118.677 114.554 -0.014 0.000 2.855 28 T HA 0.076 4.426 4.350 -0.000 0.000 0.290 28 T C 0.692 175.235 174.700 -0.261 0.000 0.941 28 T CA 0.012 62.051 62.100 -0.101 0.000 1.030 28 T CB -0.615 68.284 68.868 0.052 0.000 0.935 28 T HN 0.622 nan 8.240 nan 0.000 0.564 29 F N 4.103 123.640 119.950 -0.689 0.000 2.063 29 F HA -0.288 4.239 4.527 0.000 0.000 0.297 29 F C 2.535 178.176 175.800 -0.265 0.000 1.099 29 F CA 2.484 60.120 58.000 -0.606 0.000 1.220 29 F CB -0.757 38.009 39.000 -0.390 0.000 0.972 29 F HN 0.577 nan 8.300 nan 0.000 0.487 30 T N -3.326 111.054 114.554 -0.289 0.000 3.160 30 T HA 0.004 4.354 4.350 -0.000 0.000 0.257 30 T C 1.695 176.161 174.700 -0.390 0.000 1.147 30 T CA 0.940 62.800 62.100 -0.399 0.000 1.064 30 T CB -0.421 68.367 68.868 -0.135 0.000 0.949 30 T HN 0.239 nan 8.240 nan 0.000 0.526 31 S N -0.155 115.412 115.700 -0.222 0.000 2.535 31 S HA 0.322 4.792 4.470 -0.000 0.000 0.214 31 S C -0.542 173.840 174.600 -0.362 0.000 0.980 31 S CA -0.442 57.663 58.200 -0.158 0.000 0.907 31 S CB -0.075 63.060 63.200 -0.108 0.000 0.790 31 S HN 0.616 nan 8.310 nan 0.000 0.510 32 Y N -0.965 119.154 120.300 -0.301 0.000 2.512 32 Y HA 0.442 4.992 4.550 0.000 0.000 0.348 32 Y C -0.386 175.276 175.900 -0.398 0.000 0.990 32 Y CA -1.792 56.229 58.100 -0.132 0.000 1.033 32 Y CB 0.792 39.305 38.460 0.088 0.000 1.259 32 Y HN 0.114 nan 8.280 nan 0.000 0.461 33 W N 2.906 124.293 121.300 0.145 0.000 2.093 33 W HA 0.447 5.107 4.660 -0.000 0.000 0.352 33 W C -0.661 175.885 176.519 0.044 0.000 1.294 33 W CA -0.002 57.422 57.345 0.132 0.000 1.290 33 W CB 0.462 30.122 29.460 0.333 0.000 1.149 33 W HN 0.072 nan 8.180 nan 0.000 0.606 34 I N 3.019 123.827 120.570 0.396 0.000 2.468 34 I HA 0.155 4.325 4.170 -0.000 0.000 0.285 34 I C -0.798 175.440 176.117 0.201 0.000 1.039 34 I CA -1.049 60.355 61.300 0.173 0.000 1.074 34 I CB 0.861 38.946 38.000 0.143 0.000 1.228 34 I HN 0.393 nan 8.210 nan 0.000 0.436 35 N N 5.592 124.314 118.700 0.037 0.000 2.408 35 N HA 0.322 5.062 4.740 -0.000 0.000 0.280 35 N C -1.375 174.134 175.510 -0.002 0.000 1.002 35 N CA -0.403 52.727 53.050 0.133 0.000 0.907 35 N CB 1.904 40.496 38.487 0.175 0.000 1.161 35 N HN 0.364 nan 8.380 nan 0.000 0.488 36 W N 2.067 123.315 121.300 -0.086 0.000 2.391 36 W HA 0.451 5.111 4.660 -0.000 0.000 0.311 36 W C 0.214 176.635 176.519 -0.164 0.000 1.087 36 W CA -0.625 56.654 57.345 -0.110 0.000 1.209 36 W CB 1.014 30.367 29.460 -0.179 0.000 1.273 36 W HN 0.014 nan 8.180 nan 0.000 0.482 37 V N 5.111 125.128 119.914 0.172 0.000 2.656 37 V HA 0.602 4.722 4.120 -0.000 0.000 0.307 37 V C -0.701 175.510 176.094 0.193 0.000 1.051 37 V CA -1.215 61.163 62.300 0.132 0.000 0.893 37 V CB 1.475 33.365 31.823 0.111 0.000 0.999 37 V HN 0.538 nan 8.190 nan 0.000 0.426 38 K N 5.446 125.874 120.400 0.046 0.000 2.164 38 K HA 0.690 5.010 4.320 -0.000 0.000 0.258 38 K C -0.965 175.600 176.600 -0.058 0.000 0.951 38 K CA -0.624 55.568 56.287 -0.158 0.000 0.844 38 K CB 1.789 34.147 32.500 -0.237 0.000 1.099 38 K HN 0.842 nan 8.250 nan 0.000 0.435 39 Q N 3.455 123.174 119.800 -0.136 0.000 2.268 39 Q HA 0.298 4.638 4.340 -0.000 0.000 0.266 39 Q C -1.487 174.472 176.000 -0.069 0.000 1.006 39 Q CA -0.783 55.012 55.803 -0.014 0.000 0.824 39 Q CB 1.755 30.568 28.738 0.126 0.000 1.306 39 Q HN 0.678 nan 8.270 nan 0.000 0.424 40 R N 3.362 123.849 120.500 -0.022 0.000 2.457 40 R HA 0.427 4.767 4.340 -0.000 0.000 0.284 40 R C -2.361 173.942 176.300 0.006 0.000 1.024 40 R CA -1.834 54.259 56.100 -0.012 0.000 1.025 40 R CB 0.854 31.164 30.300 0.016 0.000 1.063 40 R HN 0.467 nan 8.270 nan 0.000 0.493 41 P HA -0.124 nan 4.420 nan 0.000 0.255 41 P C -0.192 177.120 177.300 0.019 0.000 1.151 41 P CA 1.267 64.377 63.100 0.016 0.000 0.767 41 P CB 0.210 31.927 31.700 0.029 0.000 0.736 42 G N 2.496 111.304 108.800 0.013 0.000 2.370 42 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.293 42 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.293 42 G C -0.308 174.600 174.900 0.013 0.000 0.992 42 G CA -0.247 44.859 45.100 0.010 0.000 1.247 42 G HN 0.521 nan 8.290 nan 0.000 0.505 43 Q N -1.142 118.666 119.800 0.014 0.000 2.511 43 Q HA 0.649 4.989 4.340 -0.000 0.000 0.289 43 Q C 0.601 176.614 176.000 0.021 0.000 1.021 43 Q CA -0.327 55.488 55.803 0.021 0.000 0.785 43 Q CB 1.445 30.200 28.738 0.028 0.000 1.472 43 Q HN 0.728 nan 8.270 nan 0.000 0.411 44 G N 0.271 109.088 108.800 0.027 0.000 2.667 44 G HA2 0.444 4.404 3.960 -0.000 0.000 0.250 44 G HA3 0.444 4.404 3.960 -0.000 0.000 0.250 44 G C -0.088 174.840 174.900 0.046 0.000 1.212 44 G CA -0.416 44.701 45.100 0.029 0.000 0.874 44 G HN 0.342 nan 8.290 nan 0.000 0.561 45 L N -0.422 120.829 121.223 0.047 0.000 2.456 45 L HA 0.454 4.794 4.340 -0.000 0.000 0.257 45 L C 0.387 177.321 176.870 0.106 0.000 1.162 45 L CA -0.200 54.683 54.840 0.073 0.000 0.808 45 L CB 0.819 42.908 42.059 0.050 0.000 1.136 45 L HN 0.456 nan 8.230 nan 0.000 0.466 46 E N 0.576 120.856 120.200 0.133 0.000 2.281 46 E HA 0.099 4.449 4.350 -0.000 0.000 0.266 46 E C -1.715 174.997 176.600 0.186 0.000 0.893 46 E CA -0.616 55.898 56.400 0.191 0.000 0.798 46 E CB 1.833 31.678 29.700 0.243 0.000 1.245 46 E HN 0.401 nan 8.360 nan 0.000 0.410 47 W N 4.769 126.106 121.300 0.063 0.000 2.308 47 W HA 0.068 4.728 4.660 0.000 0.000 0.324 47 W C 0.221 176.726 176.519 -0.022 0.000 1.387 47 W CA 0.160 57.527 57.345 0.036 0.000 1.250 47 W CB 0.646 30.140 29.460 0.056 0.000 1.257 47 W HN 0.355 nan 8.180 nan 0.000 0.554 48 V N 5.621 125.076 119.914 -0.764 0.000 2.374 48 V HA 0.419 4.539 4.120 -0.000 0.000 0.241 48 V C 1.218 176.564 176.094 -1.248 0.000 1.034 48 V CA 1.484 63.180 62.300 -1.007 0.000 1.037 48 V CB -0.861 30.487 31.823 -0.792 0.000 0.682 48 V HN 0.822 nan 8.190 nan 0.000 0.463 49 G N -0.173 107.584 108.800 -1.738 0.000 2.316 49 G HA2 0.309 4.269 3.960 -0.000 0.000 0.296 49 G HA3 0.309 4.269 3.960 -0.000 0.000 0.296 49 G C -1.632 172.806 174.900 -0.769 0.000 1.399 49 G CA -0.273 43.819 45.100 -1.679 0.000 0.833 49 G HN 0.533 nan 8.290 nan 0.000 0.565 50 N N -1.618 117.010 118.700 -0.119 0.000 2.509 50 N HA 0.822 5.562 4.740 -0.000 0.000 0.280 50 N C -1.210 174.628 175.510 0.546 0.000 1.306 50 N CA -1.135 52.098 53.050 0.305 0.000 0.782 50 N CB 3.197 41.809 38.487 0.209 0.000 1.493 50 N HN 0.821 nan 8.380 nan 0.000 0.498 51 I N 0.220 121.280 120.570 0.817 0.000 2.685 51 I HA 0.366 4.536 4.170 -0.000 0.000 0.289 51 I C -1.848 174.368 176.117 0.165 0.000 1.292 51 I CA -0.722 60.900 61.300 0.537 0.000 1.050 51 I CB 1.495 39.664 38.000 0.282 0.000 1.301 51 I HN 0.637 nan 8.210 nan 0.000 0.425 52 F N 10.614 130.191 119.950 -0.622 0.000 2.411 52 F HA 0.625 5.153 4.527 0.000 0.000 0.355 52 F C -2.027 173.520 175.800 -0.421 0.000 1.117 52 F CA -1.747 55.689 58.000 -0.941 0.000 1.139 52 F CB 0.952 39.073 39.000 -1.466 0.000 1.120 52 F HN 0.296 nan 8.300 nan 0.000 0.493 53 P HA 0.018 nan 4.420 nan 0.000 0.317 53 P C 0.407 177.558 177.300 -0.247 0.000 1.316 53 P CA 1.429 64.253 63.100 -0.461 0.000 0.744 53 P CB 0.623 31.790 31.700 -0.889 0.000 1.521 54 S N -0.693 114.935 115.700 -0.119 0.000 3.844 54 S HA -0.271 4.199 4.470 -0.000 0.000 0.256 54 S C 1.038 175.677 174.600 0.065 0.000 1.740 54 S CA 1.868 60.074 58.200 0.010 0.000 3.913 54 S CB -3.020 60.227 63.200 0.079 0.000 0.658 54 S HN 0.700 nan 8.310 nan 0.000 0.463 55 D N 1.472 121.941 120.400 0.116 0.000 2.440 55 D HA 0.366 5.006 4.640 -0.000 0.000 0.216 55 D C 0.496 176.865 176.300 0.115 0.000 1.150 55 D CA 0.880 54.944 54.000 0.106 0.000 0.832 55 D CB 0.056 40.922 40.800 0.111 0.000 0.992 55 D HN 0.934 nan 8.370 nan 0.000 0.502 56 S N -0.014 115.747 115.700 0.100 0.000 3.462 56 S HA -0.282 4.188 4.470 -0.000 0.000 0.370 56 S C 0.082 174.778 174.600 0.160 0.000 1.028 56 S CA 0.238 58.501 58.200 0.105 0.000 1.119 56 S CB -2.671 60.582 63.200 0.090 0.000 0.906 56 S HN 0.689 nan 8.310 nan 0.000 0.471 57 Y N 2.010 122.342 120.300 0.052 0.000 2.497 57 Y HA 0.358 4.908 4.550 -0.000 0.000 0.334 57 Y C 0.815 176.844 175.900 0.216 0.000 1.199 57 Y CA 0.954 59.117 58.100 0.106 0.000 1.425 57 Y CB 0.628 39.122 38.460 0.058 0.000 1.291 57 Y HN 0.366 nan 8.280 nan 0.000 0.562 58 T N 2.428 117.270 114.554 0.480 0.000 2.883 58 T HA 0.547 4.897 4.350 -0.000 0.000 0.301 58 T C -1.527 173.514 174.700 0.568 0.000 1.158 58 T CA -1.131 61.309 62.100 0.567 0.000 1.007 58 T CB 1.547 70.653 68.868 0.396 0.000 1.186 58 T HN 0.692 nan 8.240 nan 0.000 0.499 59 N N 0.579 119.582 118.700 0.505 0.000 2.371 59 N HA 0.549 5.289 4.740 -0.000 0.000 0.291 59 N C -1.826 173.868 175.510 0.306 0.000 1.053 59 N CA -0.610 52.728 53.050 0.480 0.000 0.870 59 N CB 1.832 40.616 38.487 0.496 0.000 1.503 59 N HN 0.629 nan 8.380 nan 0.000 0.485 60 Y N 0.333 120.725 120.300 0.152 0.000 2.409 60 Y HA 0.381 4.931 4.550 -0.000 0.000 0.339 60 Y C 0.438 176.417 175.900 0.132 0.000 1.033 60 Y CA -1.118 56.997 58.100 0.024 0.000 1.094 60 Y CB 1.257 39.743 38.460 0.043 0.000 1.210 60 Y HN 0.472 nan 8.280 nan 0.000 0.456 61 N N 1.960 120.772 118.700 0.187 0.000 2.508 61 N HA -0.061 4.679 4.740 -0.000 0.000 0.264 61 N C 0.820 176.546 175.510 0.360 0.000 1.216 61 N CA 0.231 53.507 53.050 0.377 0.000 0.943 61 N CB 1.481 40.212 38.487 0.408 0.000 1.113 61 N HN 0.789 nan 8.380 nan 0.000 0.447 62 Q N 2.793 122.755 119.800 0.270 0.000 2.045 62 Q HA -0.149 4.191 4.340 -0.000 0.000 0.206 62 Q C 1.019 177.080 176.000 0.101 0.000 0.991 62 Q CA 2.008 57.912 55.803 0.167 0.000 0.851 62 Q CB -0.188 28.617 28.738 0.113 0.000 0.911 62 Q HN 0.575 nan 8.270 nan 0.000 0.418 63 K N -0.769 119.647 120.400 0.026 0.000 2.259 63 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 63 K C 1.347 177.645 176.600 -0.503 0.000 1.044 63 K CA 1.531 57.648 56.287 -0.284 0.000 0.931 63 K CB -0.310 31.894 32.500 -0.495 0.000 0.726 63 K HN 0.294 nan 8.250 nan 0.000 0.467 64 F N -0.430 119.567 119.950 0.079 0.000 2.706 64 F HA 0.256 4.783 4.527 -0.000 0.000 0.308 64 F C 1.640 177.499 175.800 0.098 0.000 1.095 64 F CA -0.472 57.578 58.000 0.084 0.000 1.244 64 F CB -0.022 39.027 39.000 0.080 0.000 1.063 64 F HN -0.165 nan 8.300 nan 0.000 0.582 65 K N 0.941 121.469 120.400 0.213 0.000 2.091 65 K HA -0.314 4.006 4.320 -0.000 0.000 0.225 65 K C 0.596 177.169 176.600 -0.045 0.000 1.028 65 K CA 2.658 58.981 56.287 0.060 0.000 0.965 65 K CB -0.380 32.127 32.500 0.010 0.000 0.786 65 K HN 0.194 nan 8.250 nan 0.000 0.459 66 D N -0.861 119.530 120.400 -0.014 0.000 2.369 66 D HA 0.072 4.712 4.640 -0.000 0.000 0.211 66 D C 1.389 177.694 176.300 0.007 0.000 1.077 66 D CA 0.248 54.228 54.000 -0.033 0.000 0.842 66 D CB 0.492 41.267 40.800 -0.041 0.000 0.947 66 D HN 0.273 nan 8.370 nan 0.000 0.509 67 K N 0.441 120.878 120.400 0.061 0.000 2.078 67 K HA 0.206 4.526 4.320 -0.000 0.000 0.203 67 K C 1.046 177.701 176.600 0.092 0.000 1.043 67 K CA 0.327 56.660 56.287 0.077 0.000 0.960 67 K CB 0.386 32.954 32.500 0.114 0.000 0.761 67 K HN -0.031 nan 8.250 nan 0.000 0.448 68 A N 1.031 123.955 122.820 0.172 0.000 2.264 68 A HA 0.458 4.778 4.320 -0.000 0.000 0.304 68 A C -0.548 177.156 177.584 0.201 0.000 1.100 68 A CA -0.061 52.052 52.037 0.126 0.000 0.839 68 A CB 1.103 20.160 19.000 0.096 0.000 1.121 68 A HN 0.128 nan 8.150 nan 0.000 0.496 69 T N 1.823 116.431 114.554 0.091 0.000 3.566 69 T HA 0.369 4.719 4.350 -0.000 0.000 0.330 69 T C -0.633 174.059 174.700 -0.014 0.000 0.877 69 T CA -0.284 61.906 62.100 0.150 0.000 1.030 69 T CB 0.057 68.955 68.868 0.050 0.000 1.033 69 T HN 0.513 nan 8.240 nan 0.000 0.463 70 L N 3.373 124.579 121.223 -0.029 0.000 2.395 70 L HA 0.818 5.158 4.340 -0.000 0.000 0.269 70 L C 0.913 177.801 176.870 0.031 0.000 1.133 70 L CA -0.536 54.209 54.840 -0.159 0.000 0.812 70 L CB 0.799 42.701 42.059 -0.261 0.000 1.125 70 L HN 0.767 nan 8.230 nan 0.000 0.452 71 T N -0.734 113.867 114.554 0.079 0.000 2.718 71 T HA 0.666 5.016 4.350 -0.000 0.000 0.306 71 T C -0.767 174.093 174.700 0.266 0.000 1.485 71 T CA -0.640 61.545 62.100 0.142 0.000 0.997 71 T CB 1.732 70.650 68.868 0.082 0.000 1.504 71 T HN 0.698 nan 8.240 nan 0.000 0.497 72 V N -1.555 118.520 119.914 0.268 0.000 3.188 72 V HA 0.904 5.024 4.120 -0.000 0.000 0.305 72 V C -2.101 174.180 176.094 0.312 0.000 1.232 72 V CA -0.825 61.705 62.300 0.383 0.000 1.043 72 V CB 2.168 34.229 31.823 0.397 0.000 1.068 72 V HN 1.217 nan 8.190 nan 0.000 0.439 73 D N 1.101 121.696 120.400 0.326 0.000 2.412 73 D HA 0.414 5.054 4.640 -0.000 0.000 0.276 73 D C 0.832 177.200 176.300 0.114 0.000 1.196 73 D CA -0.384 53.731 54.000 0.192 0.000 0.905 73 D CB 1.382 42.301 40.800 0.198 0.000 1.081 73 D HN 0.642 nan 8.370 nan 0.000 0.502 74 K N 0.456 120.964 120.400 0.179 0.000 2.127 74 K HA -0.271 4.049 4.320 -0.000 0.000 0.212 74 K C 1.971 178.587 176.600 0.026 0.000 1.050 74 K CA 2.123 58.515 56.287 0.175 0.000 0.929 74 K CB -0.141 32.452 32.500 0.154 0.000 0.715 74 K HN 0.504 nan 8.250 nan 0.000 0.457 75 S N 0.995 116.702 115.700 0.011 0.000 2.359 75 S HA -0.203 4.267 4.470 -0.000 0.000 0.222 75 S C 2.013 176.569 174.600 -0.073 0.000 1.038 75 S CA 1.772 59.960 58.200 -0.021 0.000 1.051 75 S CB -0.710 62.485 63.200 -0.007 0.000 0.944 75 S HN 0.381 nan 8.310 nan 0.000 0.433 76 S N 1.431 117.079 115.700 -0.087 0.000 2.671 76 S HA 0.227 4.697 4.470 -0.000 0.000 0.220 76 S C 0.645 175.068 174.600 -0.295 0.000 0.951 76 S CA 0.274 58.396 58.200 -0.130 0.000 0.932 76 S CB -1.145 62.019 63.200 -0.060 0.000 0.777 76 S HN 1.410 nan 8.310 nan 0.000 0.508 77 S N 0.004 115.434 115.700 -0.449 0.000 3.336 77 S HA -0.159 4.311 4.470 -0.000 0.000 0.362 77 S C 0.069 173.863 174.600 -1.343 0.000 0.941 77 S CA 0.648 58.167 58.200 -1.135 0.000 1.297 77 S CB -2.819 59.915 63.200 -0.775 0.000 0.915 77 S HN 1.379 nan 8.310 nan 0.000 0.527 78 T N -1.502 112.490 114.554 -0.937 0.000 2.894 78 T HA 0.754 5.104 4.350 -0.000 0.000 0.309 78 T C -0.536 174.085 174.700 -0.131 0.000 1.208 78 T CA -0.158 61.635 62.100 -0.512 0.000 1.016 78 T CB 1.810 70.443 68.868 -0.392 0.000 1.192 78 T HN 1.727 nan 8.240 nan 0.000 0.491 79 A N 2.280 125.114 122.820 0.024 0.000 2.337 79 A HA 0.859 5.179 4.320 -0.000 0.000 0.331 79 A C -1.749 175.896 177.584 0.103 0.000 1.137 79 A CA -0.748 51.461 52.037 0.287 0.000 0.807 79 A CB 0.873 20.193 19.000 0.533 0.000 1.250 79 A HN 0.800 nan 8.150 nan 0.000 0.468 80 Y N 0.093 120.532 120.300 0.232 0.000 2.442 80 Y HA 0.596 5.146 4.550 -0.000 0.000 0.344 80 Y C -0.017 175.672 175.900 -0.352 0.000 0.976 80 Y CA -0.623 57.490 58.100 0.023 0.000 1.040 80 Y CB 2.215 40.666 38.460 -0.014 0.000 1.228 80 Y HN 0.737 nan 8.280 nan 0.000 0.451 81 M N 3.785 122.998 119.600 -0.645 0.000 2.227 81 M HA 0.429 4.909 4.480 -0.000 0.000 0.335 81 M C -1.392 174.633 176.300 -0.459 0.000 1.053 81 M CA -0.355 54.376 55.300 -0.948 0.000 0.973 81 M CB 1.311 32.871 32.600 -1.733 0.000 1.623 81 M HN 0.704 nan 8.290 nan 0.000 0.434 82 Q N 4.155 123.773 119.800 -0.303 0.000 2.331 82 Q HA 0.546 4.886 4.340 -0.000 0.000 0.267 82 Q C -1.866 174.040 176.000 -0.158 0.000 1.006 82 Q CA -0.617 55.077 55.803 -0.182 0.000 0.818 82 Q CB 2.248 30.921 28.738 -0.108 0.000 1.276 82 Q HN 0.722 nan 8.270 nan 0.000 0.450 83 V N 4.097 123.921 119.914 -0.150 0.000 2.483 83 V HA 0.448 4.568 4.120 -0.000 0.000 0.295 83 V C -0.127 175.938 176.094 -0.048 0.000 1.035 83 V CA -0.876 61.368 62.300 -0.095 0.000 0.896 83 V CB 1.792 33.542 31.823 -0.121 0.000 0.986 83 V HN 0.710 nan 8.190 nan 0.000 0.447 84 N N 1.704 120.395 118.700 -0.016 0.000 2.361 84 N HA 0.314 5.054 4.740 -0.000 0.000 0.302 84 N C -0.084 175.427 175.510 0.002 0.000 1.074 84 N CA -0.366 52.677 53.050 -0.011 0.000 0.850 84 N CB 1.718 40.199 38.487 -0.010 0.000 1.228 84 N HN 0.731 nan 8.380 nan 0.000 0.491 85 S N 0.519 116.220 115.700 0.001 0.000 3.356 85 S HA -0.119 4.351 4.470 -0.000 0.000 0.376 85 S C -2.423 172.189 174.600 0.019 0.000 0.924 85 S CA -0.274 57.931 58.200 0.008 0.000 1.316 85 S CB -1.315 61.889 63.200 0.005 0.000 0.922 85 S HN 0.545 nan 8.310 nan 0.000 0.553 86 P HA 0.313 nan 4.420 nan 0.000 0.270 86 P C 0.505 177.832 177.300 0.045 0.000 1.227 86 P CA 0.057 63.181 63.100 0.039 0.000 0.788 86 P CB 0.640 32.362 31.700 0.036 0.000 0.926 87 T N -3.968 110.622 114.554 0.060 0.000 2.749 87 T HA 0.267 4.617 4.350 -0.000 0.000 0.310 87 T C 1.043 175.786 174.700 0.072 0.000 1.496 87 T CA 0.030 62.163 62.100 0.056 0.000 1.006 87 T CB 0.418 69.311 68.868 0.043 0.000 1.457 87 T HN 0.243 nan 8.240 nan 0.000 0.497 88 S N -0.077 115.663 115.700 0.066 0.000 2.402 88 S HA -0.192 4.278 4.470 -0.000 0.000 0.233 88 S C 1.529 176.176 174.600 0.079 0.000 1.030 88 S CA 1.524 59.769 58.200 0.075 0.000 1.003 88 S CB -0.811 62.427 63.200 0.063 0.000 0.813 88 S HN 0.758 nan 8.310 nan 0.000 0.477 89 E N 1.224 121.466 120.200 0.070 0.000 2.265 89 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 89 E C 0.722 177.388 176.600 0.110 0.000 0.996 89 E CA 1.102 57.545 56.400 0.072 0.000 0.832 89 E CB -0.217 29.514 29.700 0.050 0.000 0.756 89 E HN 0.619 nan 8.360 nan 0.000 0.491 90 D N -0.267 120.212 120.400 0.131 0.000 2.327 90 D HA 0.011 4.651 4.640 -0.000 0.000 0.205 90 D C 0.268 176.706 176.300 0.230 0.000 0.989 90 D CA 0.173 54.295 54.000 0.203 0.000 0.873 90 D CB 0.114 41.019 40.800 0.175 0.000 0.955 90 D HN -0.125 nan 8.370 nan 0.000 0.515 91 S N 0.615 116.410 115.700 0.158 0.000 2.515 91 S HA 0.423 4.893 4.470 -0.000 0.000 0.285 91 S C 0.262 174.929 174.600 0.111 0.000 1.265 91 S CA -0.070 58.217 58.200 0.145 0.000 1.079 91 S CB 0.545 63.813 63.200 0.113 0.000 0.877 91 S HN 0.364 nan 8.310 nan 0.000 0.493 92 A N 3.167 126.048 122.820 0.102 0.000 2.410 92 A HA 0.649 4.969 4.320 -0.000 0.000 0.300 92 A C -1.184 176.315 177.584 -0.142 0.000 1.077 92 A CA -0.581 51.414 52.037 -0.070 0.000 0.610 92 A CB 0.553 19.430 19.000 -0.205 0.000 1.371 92 A HN 0.830 nan 8.150 nan 0.000 0.510 93 V N 0.104 119.835 119.914 -0.305 0.000 2.483 93 V HA 0.776 4.896 4.120 -0.000 0.000 0.295 93 V C -1.783 173.973 176.094 -0.564 0.000 1.035 93 V CA -0.520 61.589 62.300 -0.318 0.000 0.896 93 V CB 1.210 32.840 31.823 -0.322 0.000 0.986 93 V HN 0.780 nan 8.190 nan 0.000 0.447 94 Y N 6.285 126.464 120.300 -0.202 0.000 2.328 94 Y HA 0.603 5.153 4.550 -0.000 0.000 0.333 94 Y C -0.673 175.170 175.900 -0.096 0.000 0.958 94 Y CA -0.492 57.584 58.100 -0.041 0.000 1.167 94 Y CB 1.500 40.039 38.460 0.132 0.000 1.151 94 Y HN 0.627 nan 8.280 nan 0.000 0.470 95 Y N 2.060 122.497 120.300 0.229 0.000 2.342 95 Y HA 0.519 5.069 4.550 -0.000 0.000 0.334 95 Y C 0.387 176.181 175.900 -0.176 0.000 1.067 95 Y CA -1.354 56.813 58.100 0.110 0.000 1.128 95 Y CB 1.075 39.715 38.460 0.301 0.000 1.200 95 Y HN 0.667 nan 8.280 nan 0.000 0.464 96 c N 0.829 119.239 118.600 -0.317 0.000 2.358 96 c HA 0.954 5.524 4.570 -0.000 0.000 0.342 96 c C 0.221 174.042 174.090 -0.449 0.000 1.234 96 c CA -0.466 55.315 56.329 -0.913 0.000 1.969 96 c CB 0.260 41.944 42.510 -1.376 0.000 2.346 96 c HN 0.979 nan 8.230 nan 0.000 0.525 97 T N 0.649 114.943 114.554 -0.434 0.000 2.883 97 T HA 0.756 5.106 4.350 -0.000 0.000 0.296 97 T C -1.022 173.557 174.700 -0.203 0.000 1.117 97 T CA -0.591 61.300 62.100 -0.347 0.000 1.006 97 T CB 1.879 70.441 68.868 -0.510 0.000 1.191 97 T HN 1.095 nan 8.240 nan 0.000 0.508 98 R N 0.239 120.650 120.500 -0.148 0.000 2.621 98 R HA 0.633 4.973 4.340 -0.000 0.000 0.284 98 R C 0.236 176.525 176.300 -0.018 0.000 0.998 98 R CA -0.302 55.731 56.100 -0.110 0.000 0.895 98 R CB 1.834 31.929 30.300 -0.342 0.000 1.195 98 R HN 1.057 nan 8.270 nan 0.000 0.450 99 G N 1.027 109.860 108.800 0.056 0.000 2.630 99 G HA2 0.718 4.678 3.960 -0.000 0.000 0.223 99 G HA3 0.718 4.678 3.960 -0.000 0.000 0.223 99 G C -0.929 173.983 174.900 0.019 0.000 1.434 99 G CA 0.251 45.383 45.100 0.052 0.000 1.057 99 G HN 0.784 nan 8.290 nan 0.000 0.570 100 A N -2.084 120.717 122.820 -0.032 0.000 2.456 100 A HA 0.607 4.927 4.320 -0.000 0.000 0.294 100 A C -0.275 177.277 177.584 -0.053 0.000 1.057 100 A CA -0.484 51.562 52.037 0.015 0.000 0.623 100 A CB 0.244 19.301 19.000 0.095 0.000 1.338 100 A HN 1.013 nan 8.150 nan 0.000 0.464 101 R N 1.525 122.024 120.500 -0.001 0.000 3.924 101 R HA 0.062 4.402 4.340 -0.000 0.000 0.279 101 R C -0.331 175.910 176.300 -0.097 0.000 0.562 101 R CA 1.983 58.060 56.100 -0.039 0.000 1.007 101 R CB -1.656 28.642 30.300 -0.005 0.000 0.920 101 R HN 0.657 nan 8.270 nan 0.000 0.332 102 D N 1.302 121.599 120.400 -0.170 0.000 3.044 102 D HA -0.156 4.484 4.640 -0.000 0.000 0.206 102 D C -0.594 175.548 176.300 -0.262 0.000 1.053 102 D CA 1.577 55.460 54.000 -0.196 0.000 0.990 102 D CB -1.092 39.640 40.800 -0.113 0.000 1.078 102 D HN 0.732 nan 8.370 nan 0.000 0.433 103 T N -3.566 110.760 114.554 -0.380 0.000 2.661 103 T HA 0.585 4.935 4.350 -0.000 0.000 0.305 103 T C -1.173 173.169 174.700 -0.596 0.000 1.441 103 T CA -1.035 60.811 62.100 -0.423 0.000 0.999 103 T CB 1.676 70.469 68.868 -0.125 0.000 1.650 103 T HN 0.128 nan 8.240 nan 0.000 0.489 104 W N -0.615 120.586 121.300 -0.164 0.000 2.820 104 W HA 0.686 5.346 4.660 -0.000 0.000 0.350 104 W C -0.347 176.023 176.519 -0.249 0.000 1.116 104 W CA -1.198 55.889 57.345 -0.431 0.000 1.146 104 W CB 0.627 29.573 29.460 -0.857 0.000 1.433 104 W HN 0.863 nan 8.180 nan 0.000 0.561 105 F N -0.178 119.856 119.950 0.140 0.000 3.091 105 F HA -0.347 4.180 4.527 0.000 0.000 0.288 105 F C 1.221 177.079 175.800 0.097 0.000 0.907 105 F CA 0.200 58.158 58.000 -0.069 0.000 1.028 105 F CB -1.616 37.419 39.000 0.058 0.000 1.022 105 F HN 0.486 nan 8.300 nan 0.000 0.665 106 A N -1.600 121.325 122.820 0.176 0.000 1.975 106 A HA 0.167 4.487 4.320 -0.000 0.000 0.215 106 A C 0.323 177.859 177.584 -0.080 0.000 1.170 106 A CA 1.078 53.140 52.037 0.043 0.000 0.656 106 A CB 0.048 19.036 19.000 -0.020 0.000 0.821 106 A HN 0.447 nan 8.150 nan 0.000 0.449 107 Y N -2.581 117.748 120.300 0.048 0.000 2.446 107 Y HA 0.502 5.052 4.550 -0.000 0.000 0.345 107 Y C -0.926 174.999 175.900 0.041 0.000 0.984 107 Y CA -0.925 57.220 58.100 0.075 0.000 1.058 107 Y CB 1.372 39.783 38.460 -0.080 0.000 1.220 107 Y HN 0.269 nan 8.280 nan 0.000 0.455 108 W N 0.937 122.296 121.300 0.099 0.000 2.736 108 W HA 0.664 5.324 4.660 0.000 0.000 0.335 108 W C 0.267 176.830 176.519 0.073 0.000 1.059 108 W CA -1.169 56.206 57.345 0.051 0.000 1.226 108 W CB 1.596 31.021 29.460 -0.058 0.000 1.416 108 W HN 0.682 nan 8.180 nan 0.000 0.505 109 G N 0.736 109.712 108.800 0.294 0.000 2.634 109 G HA2 0.080 4.040 3.960 -0.000 0.000 0.255 109 G HA3 0.080 4.040 3.960 -0.000 0.000 0.255 109 G C 0.632 175.720 174.900 0.313 0.000 1.205 109 G CA -0.345 44.876 45.100 0.202 0.000 0.884 109 G HN 0.646 nan 8.290 nan 0.000 0.549 110 Q N -0.177 119.738 119.800 0.190 0.000 2.135 110 Q HA 0.108 4.448 4.340 -0.000 0.000 0.204 110 Q C 1.070 177.189 176.000 0.198 0.000 0.981 110 Q CA 1.339 57.245 55.803 0.172 0.000 0.856 110 Q CB -0.337 28.449 28.738 0.081 0.000 0.902 110 Q HN 1.441 nan 8.270 nan 0.000 0.425 111 G N -0.210 108.642 108.800 0.086 0.000 2.906 111 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.686 111 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.686 111 G C -0.820 173.993 174.900 -0.144 0.000 1.170 111 G CA -0.248 44.690 45.100 -0.270 0.000 0.775 111 G HN 0.153 nan 8.290 nan 0.000 0.630 112 T N 2.051 116.548 114.554 -0.095 0.000 2.823 112 T HA 0.565 4.915 4.350 -0.000 0.000 0.279 112 T C -0.074 174.636 174.700 0.017 0.000 0.998 112 T CA -0.445 61.656 62.100 0.002 0.000 0.994 112 T CB 1.621 70.537 68.868 0.081 0.000 0.960 112 T HN 1.015 nan 8.240 nan 0.000 0.448 113 L N 6.213 127.432 121.223 -0.008 0.000 2.255 113 L HA 0.574 4.914 4.340 -0.000 0.000 0.289 113 L C -0.263 176.628 176.870 0.036 0.000 1.046 113 L CA -0.627 54.211 54.840 -0.003 0.000 0.816 113 L CB 0.314 42.341 42.059 -0.053 0.000 1.197 113 L HN 0.496 nan 8.230 nan 0.000 0.427 114 V N 2.095 122.078 119.914 0.116 0.000 2.481 114 V HA 0.753 4.873 4.120 -0.000 0.000 0.286 114 V C -0.011 176.135 176.094 0.086 0.000 1.042 114 V CA -0.156 62.209 62.300 0.108 0.000 0.928 114 V CB 1.229 33.154 31.823 0.169 0.000 0.986 114 V HN 0.802 nan 8.190 nan 0.000 0.462 115 T N 4.888 119.474 114.554 0.054 0.000 2.840 115 T HA 0.556 4.906 4.350 -0.000 0.000 0.287 115 T C -0.303 174.456 174.700 0.099 0.000 0.991 115 T CA -0.420 61.719 62.100 0.065 0.000 0.964 115 T CB 1.297 70.156 68.868 -0.015 0.000 0.954 115 T HN 1.185 nan 8.240 nan 0.000 0.438 116 V N 1.270 121.256 119.914 0.119 0.000 2.333 116 V HA 0.912 5.032 4.120 -0.000 0.000 0.274 116 V C 0.034 176.211 176.094 0.138 0.000 1.028 116 V CA -0.440 61.927 62.300 0.112 0.000 0.851 116 V CB 0.682 32.560 31.823 0.093 0.000 1.000 116 V HN 0.839 nan 8.190 nan 0.000 0.456 117 S N 2.510 118.302 115.700 0.153 0.000 2.578 117 S HA 0.520 4.990 4.470 -0.000 0.000 0.272 117 S C 0.410 175.083 174.600 0.121 0.000 1.145 117 S CA 0.046 58.340 58.200 0.157 0.000 0.835 117 S CB 2.055 65.422 63.200 0.279 0.000 1.104 117 S HN 1.370 nan 8.310 nan 0.000 0.458 118 V N 1.248 121.197 119.914 0.059 0.000 2.878 118 V HA 0.470 4.590 4.120 -0.000 0.000 0.250 118 V C 1.312 177.406 176.094 -0.000 0.000 1.075 118 V CA 0.787 63.103 62.300 0.028 0.000 1.096 118 V CB -1.536 30.287 31.823 0.001 0.000 0.724 118 V HN 1.045 nan 8.190 nan 0.000 0.467 119 A N 1.709 124.487 122.820 -0.069 0.000 2.587 119 A HA 0.183 4.503 4.320 -0.000 0.000 0.233 119 A C 0.567 178.100 177.584 -0.084 0.000 1.049 119 A CA 0.402 52.279 52.037 -0.267 0.000 0.754 119 A CB -0.073 18.428 19.000 -0.830 0.000 0.977 119 A HN 0.429 nan 8.150 nan 0.000 0.509 120 K N 1.526 121.869 120.400 -0.095 0.000 2.172 120 K HA 0.275 4.595 4.320 -0.000 0.000 0.276 120 K C 0.476 177.213 176.600 0.229 0.000 1.013 120 K CA -0.121 56.209 56.287 0.073 0.000 0.913 120 K CB 1.313 33.833 32.500 0.034 0.000 1.055 120 K HN 0.809 nan 8.250 nan 0.000 0.461 121 T N 1.077 115.825 114.554 0.324 0.000 2.853 121 T HA 0.120 4.470 4.350 -0.000 0.000 0.298 121 T C -0.055 174.817 174.700 0.287 0.000 0.978 121 T CA -0.043 62.299 62.100 0.403 0.000 1.152 121 T CB -0.179 68.849 68.868 0.266 0.000 0.914 121 T HN 0.646 nan 8.240 nan 0.000 0.539 122 T N 4.131 118.879 114.554 0.324 0.000 2.886 122 T HA 0.668 5.018 4.350 -0.000 0.000 0.292 122 T C -3.058 171.743 174.700 0.168 0.000 1.012 122 T CA -1.897 60.324 62.100 0.201 0.000 0.982 122 T CB 2.076 71.028 68.868 0.139 0.000 1.018 122 T HN 0.482 nan 8.240 nan 0.000 0.451 123 P HA 0.333 nan 4.420 nan 0.000 0.272 123 P C -2.602 174.659 177.300 -0.066 0.000 1.230 123 P CA -1.438 61.656 63.100 -0.010 0.000 0.788 123 P CB -0.060 31.666 31.700 0.042 0.000 0.949 124 P HA 0.171 nan 4.420 nan 0.000 0.278 124 P C -0.679 176.508 177.300 -0.187 0.000 1.258 124 P CA -0.303 62.702 63.100 -0.159 0.000 0.811 124 P CB 0.725 32.190 31.700 -0.392 0.000 1.063 125 S N 0.211 115.754 115.700 -0.262 0.000 2.498 125 S HA 0.344 4.814 4.470 -0.000 0.000 0.317 125 S C -0.441 173.707 174.600 -0.754 0.000 1.090 125 S CA -0.665 57.242 58.200 -0.489 0.000 1.089 125 S CB 0.908 63.784 63.200 -0.539 0.000 0.997 125 S HN 0.422 nan 8.310 nan 0.000 0.470 126 V N 5.403 124.944 119.914 -0.621 0.000 2.347 126 V HA 0.682 4.802 4.120 -0.000 0.000 0.280 126 V C -1.722 174.143 176.094 -0.382 0.000 1.021 126 V CA -0.517 61.496 62.300 -0.478 0.000 0.847 126 V CB 0.113 31.777 31.823 -0.266 0.000 0.990 126 V HN 0.641 nan 8.190 nan 0.000 0.444 127 F N 8.592 128.542 119.950 -0.001 0.000 2.427 127 F HA 0.646 5.173 4.527 0.000 0.000 0.346 127 F C -1.947 173.866 175.800 0.022 0.000 1.120 127 F CA -3.107 54.901 58.000 0.013 0.000 1.033 127 F CB 1.540 40.551 39.000 0.019 0.000 1.126 127 F HN 0.389 nan 8.300 nan 0.000 0.462 128 P HA 0.239 nan 4.420 nan 0.000 0.275 128 P C -0.976 176.412 177.300 0.147 0.000 1.228 128 P CA -0.159 63.033 63.100 0.155 0.000 0.786 128 P CB 1.516 33.300 31.700 0.140 0.000 0.927 129 L N 1.784 123.085 121.223 0.131 0.000 2.388 129 L HA 0.604 4.944 4.340 -0.000 0.000 0.267 129 L C 0.370 177.263 176.870 0.040 0.000 0.995 129 L CA -0.747 54.144 54.840 0.085 0.000 0.864 129 L CB 1.464 43.567 42.059 0.074 0.000 1.216 129 L HN 0.372 nan 8.230 nan 0.000 0.430 130 A N 4.294 127.147 122.820 0.056 0.000 2.299 130 A HA 0.948 5.268 4.320 -0.000 0.000 0.332 130 A C -2.548 175.071 177.584 0.059 0.000 1.131 130 A CA -1.592 50.476 52.037 0.051 0.000 0.844 130 A CB 0.694 19.813 19.000 0.198 0.000 1.251 130 A HN 0.413 nan 8.150 nan 0.000 0.486 131 P HA 0.324 nan 4.420 nan 0.000 0.275 131 P C 0.462 177.819 177.300 0.095 0.000 1.227 131 P CA 0.184 63.328 63.100 0.074 0.000 0.781 131 P CB 0.710 32.469 31.700 0.099 0.000 0.906 132 G N 1.015 109.851 108.800 0.060 0.000 2.664 132 G HA2 0.134 4.094 3.960 -0.000 0.000 0.242 132 G HA3 0.134 4.094 3.960 -0.000 0.000 0.242 132 G C 1.242 176.175 174.900 0.056 0.000 1.225 132 G CA 0.080 45.211 45.100 0.052 0.000 0.849 132 G HN 0.520 nan 8.290 nan 0.000 0.581 133 S N 0.504 116.230 115.700 0.044 0.000 2.368 133 S HA -0.043 4.427 4.470 -0.000 0.000 0.225 133 S C 1.994 176.611 174.600 0.028 0.000 1.030 133 S CA 1.130 59.352 58.200 0.035 0.000 0.999 133 S CB -0.302 62.913 63.200 0.024 0.000 0.844 133 S HN 1.252 nan 8.310 nan 0.000 0.459 134 A N 1.598 124.432 122.820 0.024 0.000 2.711 134 A HA 0.670 4.990 4.320 -0.000 0.000 0.242 134 A C 0.544 178.141 177.584 0.021 0.000 1.607 134 A CA 0.183 52.231 52.037 0.018 0.000 1.370 134 A CB -1.444 17.564 19.000 0.013 0.000 0.934 134 A HN 0.849 nan 8.150 nan 0.000 0.628 135 A N -0.052 122.785 122.820 0.028 0.000 2.401 135 A HA 0.717 5.037 4.320 -0.000 0.000 0.310 135 A C -0.370 177.233 177.584 0.031 0.000 1.075 135 A CA -0.578 51.478 52.037 0.032 0.000 0.746 135 A CB 1.104 20.132 19.000 0.047 0.000 1.277 135 A HN 0.484 nan 8.150 nan 0.000 0.425 136 Q N 0.695 120.511 119.800 0.027 0.000 2.345 136 Q HA 0.461 4.801 4.340 -0.000 0.000 0.268 136 Q C -0.530 175.486 176.000 0.027 0.000 1.054 136 Q CA -0.708 55.109 55.803 0.024 0.000 0.835 136 Q CB 1.958 30.705 28.738 0.016 0.000 1.339 136 Q HN 0.843 nan 8.270 nan 0.000 0.447 137 T N 1.899 116.469 114.554 0.026 0.000 2.934 137 T HA 0.053 4.403 4.350 -0.000 0.000 0.321 137 T C 0.073 174.786 174.700 0.021 0.000 1.080 137 T CA 0.056 62.173 62.100 0.028 0.000 1.132 137 T CB 0.187 69.067 68.868 0.020 0.000 1.039 137 T HN 0.443 nan 8.240 nan 0.000 0.543 138 N N -0.323 118.390 118.700 0.022 0.000 3.157 138 N HA 0.319 5.059 4.740 -0.000 0.000 0.291 138 N C 1.153 176.671 175.510 0.013 0.000 1.515 138 N CA -0.658 52.400 53.050 0.013 0.000 0.807 138 N CB 1.600 40.092 38.487 0.007 0.000 1.672 138 N HN 0.538 nan 8.380 nan 0.000 0.592 139 S N -0.432 115.272 115.700 0.006 0.000 2.395 139 S HA 0.120 4.590 4.470 -0.000 0.000 0.225 139 S C 0.756 175.359 174.600 0.006 0.000 1.027 139 S CA 1.141 59.345 58.200 0.006 0.000 0.965 139 S CB 0.095 63.296 63.200 0.001 0.000 0.812 139 S HN 0.448 nan 8.310 nan 0.000 0.482 140 M N 0.622 120.221 119.600 -0.002 0.000 2.821 140 M HA 0.654 5.134 4.480 -0.000 0.000 0.304 140 M C -1.263 175.031 176.300 -0.010 0.000 1.233 140 M CA -0.762 54.530 55.300 -0.012 0.000 0.851 140 M CB 2.203 34.783 32.600 -0.033 0.000 1.723 140 M HN -0.027 nan 8.290 nan 0.000 0.493 141 V N 0.980 120.877 119.914 -0.028 0.000 2.760 141 V HA 0.869 4.989 4.120 -0.000 0.000 0.309 141 V C -1.396 174.612 176.094 -0.142 0.000 1.077 141 V CA -0.143 62.134 62.300 -0.039 0.000 0.910 141 V CB 2.175 34.030 31.823 0.053 0.000 1.008 141 V HN 0.969 nan 8.190 nan 0.000 0.424 142 T N 5.718 120.170 114.554 -0.170 0.000 2.824 142 T HA 0.758 5.108 4.350 -0.000 0.000 0.282 142 T C -0.363 174.155 174.700 -0.303 0.000 0.993 142 T CA -0.563 61.388 62.100 -0.248 0.000 0.967 142 T CB 1.366 70.120 68.868 -0.190 0.000 0.960 142 T HN 0.620 nan 8.240 nan 0.000 0.441 143 L N 2.316 123.285 121.223 -0.424 0.000 2.818 143 L HA 0.995 5.335 4.340 -0.000 0.000 0.230 143 L C 0.962 177.667 176.870 -0.276 0.000 2.013 143 L CA -1.056 53.539 54.840 -0.408 0.000 2.420 143 L CB 0.360 42.055 42.059 -0.606 0.000 2.612 143 L HN 1.145 nan 8.230 nan 0.000 0.595 144 G N -0.804 107.928 108.800 -0.114 0.000 2.375 144 G HA2 0.249 4.209 3.960 -0.000 0.000 0.663 144 G HA3 0.249 4.209 3.960 -0.000 0.000 0.663 144 G C -1.283 173.847 174.900 0.384 0.000 1.391 144 G CA -0.548 44.711 45.100 0.265 0.000 0.949 144 G HN 1.006 nan 8.290 nan 0.000 0.646 145 C N -0.399 119.145 119.300 0.407 0.000 3.154 145 C HA 0.957 5.417 4.460 -0.000 0.000 0.312 145 C C -0.132 174.935 174.990 0.128 0.000 1.349 145 C CA -0.832 58.301 59.018 0.192 0.000 1.518 145 C CB 1.077 28.867 27.740 0.083 0.000 1.934 145 C HN 1.984 nan 8.230 nan 0.000 0.462 146 L N 0.597 121.878 121.223 0.097 0.000 2.365 146 L HA 0.943 5.283 4.340 -0.000 0.000 0.273 146 L C -1.161 175.707 176.870 -0.004 0.000 1.000 146 L CA -0.564 54.322 54.840 0.077 0.000 0.819 146 L CB 1.889 44.018 42.059 0.117 0.000 1.284 146 L HN 0.627 nan 8.230 nan 0.000 0.418 147 V N 3.777 123.680 119.914 -0.018 0.000 2.350 147 V HA 0.461 4.581 4.120 -0.000 0.000 0.276 147 V C 0.041 176.161 176.094 0.043 0.000 1.028 147 V CA -0.350 61.895 62.300 -0.092 0.000 0.860 147 V CB 1.095 32.817 31.823 -0.169 0.000 0.990 147 V HN 0.826 nan 8.190 nan 0.000 0.453 148 K N 3.065 123.457 120.400 -0.014 0.000 2.328 148 K HA 0.637 4.957 4.320 -0.000 0.000 0.246 148 K C 0.659 177.343 176.600 0.141 0.000 0.955 148 K CA -0.073 56.279 56.287 0.108 0.000 0.817 148 K CB 1.836 34.404 32.500 0.114 0.000 1.208 148 K HN 0.909 nan 8.250 nan 0.000 0.432 149 G N 2.999 111.890 108.800 0.151 0.000 2.371 149 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.299 149 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.299 149 G C -0.736 174.244 174.900 0.134 0.000 1.014 149 G CA 1.284 46.441 45.100 0.096 0.000 1.097 149 G HN 0.577 nan 8.290 nan 0.000 0.512 150 Y N -2.073 118.252 120.300 0.042 0.000 2.630 150 Y HA 0.896 5.446 4.550 -0.000 0.000 0.337 150 Y C -0.526 175.534 175.900 0.266 0.000 1.051 150 Y CA -3.449 54.648 58.100 -0.005 0.000 1.121 150 Y CB 1.460 39.738 38.460 -0.302 0.000 1.299 150 Y HN 0.485 nan 8.280 nan 0.000 0.498 151 F N 2.454 122.476 119.950 0.121 0.000 2.690 151 F HA 0.605 5.132 4.527 -0.000 0.000 0.311 151 F C -3.094 172.927 175.800 0.368 0.000 1.111 151 F CA -1.785 56.341 58.000 0.211 0.000 1.003 151 F CB 2.252 41.323 39.000 0.118 0.000 1.283 151 F HN 0.485 nan 8.300 nan 0.000 0.442 152 P HA 0.256 nan 4.420 nan 0.000 0.325 152 P C -0.992 176.146 177.300 -0.270 0.000 1.298 152 P CA -0.240 62.270 63.100 -0.983 0.000 0.771 152 P CB 1.216 32.248 31.700 -1.113 0.000 1.389 153 E N 0.342 120.231 120.200 -0.518 0.000 2.390 153 E HA 0.233 4.583 4.350 -0.000 0.000 0.261 153 E C -1.798 174.697 176.600 -0.176 0.000 1.076 153 E CA -0.973 55.202 56.400 -0.376 0.000 0.905 153 E CB 0.002 29.360 29.700 -0.569 0.000 0.984 153 E HN 0.409 nan 8.360 nan 0.000 0.427 154 P HA 0.432 nan 4.420 nan 0.000 0.310 154 P C -1.048 176.283 177.300 0.053 0.000 1.292 154 P CA -0.655 62.428 63.100 -0.027 0.000 0.861 154 P CB 1.793 33.456 31.700 -0.062 0.000 1.337 155 V N -0.397 119.518 119.914 0.003 0.000 2.808 155 V HA 0.508 4.628 4.120 -0.000 0.000 0.308 155 V C -0.382 175.662 176.094 -0.083 0.000 1.099 155 V CA -0.340 61.909 62.300 -0.085 0.000 0.920 155 V CB 2.219 33.826 31.823 -0.360 0.000 1.014 155 V HN 0.904 nan 8.190 nan 0.000 0.425 156 T N 2.763 117.263 114.554 -0.089 0.000 2.829 156 T HA 0.822 5.172 4.350 -0.000 0.000 0.280 156 T C -0.824 173.814 174.700 -0.104 0.000 0.999 156 T CA -0.450 61.605 62.100 -0.075 0.000 0.983 156 T CB 1.558 70.390 68.868 -0.060 0.000 0.968 156 T HN 1.321 nan 8.240 nan 0.000 0.446 157 V N 1.105 120.961 119.914 -0.096 0.000 2.789 157 V HA 0.983 5.103 4.120 -0.000 0.000 0.311 157 V C -0.545 175.466 176.094 -0.138 0.000 1.073 157 V CA -0.333 61.871 62.300 -0.160 0.000 0.921 157 V CB 1.673 33.385 31.823 -0.184 0.000 1.009 157 V HN 1.413 nan 8.190 nan 0.000 0.426 158 T N 0.719 115.138 114.554 -0.225 0.000 2.883 158 T HA 0.715 5.065 4.350 -0.000 0.000 0.301 158 T C -1.482 173.058 174.700 -0.267 0.000 1.158 158 T CA -0.457 61.570 62.100 -0.122 0.000 1.007 158 T CB 1.718 70.564 68.868 -0.038 0.000 1.186 158 T HN 0.856 nan 8.240 nan 0.000 0.499 159 W N 1.205 122.500 121.300 -0.008 0.000 2.429 159 W HA 0.583 5.243 4.660 -0.000 0.000 0.314 159 W C 0.181 176.698 176.519 -0.004 0.000 1.062 159 W CA -0.236 57.103 57.345 -0.010 0.000 1.211 159 W CB 0.737 30.186 29.460 -0.018 0.000 1.305 159 W HN 0.806 nan 8.180 nan 0.000 0.476 160 N N 2.134 120.953 118.700 0.197 0.000 2.714 160 N HA -0.232 4.508 4.740 -0.000 0.000 0.253 160 N C 0.084 175.642 175.510 0.079 0.000 1.024 160 N CA 1.542 54.669 53.050 0.129 0.000 0.726 160 N CB -1.621 36.954 38.487 0.146 0.000 0.908 160 N HN 0.559 nan 8.380 nan 0.000 0.542 161 S N -2.610 113.111 115.700 0.036 0.000 3.521 161 S HA -0.156 4.314 4.470 -0.000 0.000 0.362 161 S C 1.475 176.094 174.600 0.031 0.000 1.044 161 S CA 1.868 60.077 58.200 0.015 0.000 1.091 161 S CB -1.620 61.588 63.200 0.014 0.000 0.908 161 S HN 1.609 nan 8.310 nan 0.000 0.473 162 G N -0.670 108.162 108.800 0.054 0.000 2.241 162 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.244 162 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.244 162 G C 1.003 175.943 174.900 0.067 0.000 0.998 162 G CA 0.690 45.825 45.100 0.059 0.000 0.621 162 G HN 0.874 nan 8.290 nan 0.000 0.519 163 S N 0.007 115.748 115.700 0.069 0.000 2.365 163 S HA 0.031 4.501 4.470 -0.000 0.000 0.225 163 S C 1.220 175.859 174.600 0.066 0.000 1.039 163 S CA 0.940 59.177 58.200 0.061 0.000 1.033 163 S CB -0.137 63.100 63.200 0.062 0.000 0.887 163 S HN 0.491 nan 8.310 nan 0.000 0.447 164 L N 2.405 123.687 121.223 0.098 0.000 2.283 164 L HA 0.199 4.539 4.340 -0.000 0.000 0.287 164 L C 0.862 177.789 176.870 0.095 0.000 1.073 164 L CA -0.304 54.586 54.840 0.082 0.000 0.822 164 L CB 0.887 43.002 42.059 0.094 0.000 1.186 164 L HN 0.308 nan 8.230 nan 0.000 0.436 165 S N -0.862 114.870 115.700 0.054 0.000 2.663 165 S HA 0.058 4.528 4.470 -0.000 0.000 0.247 165 S C 0.614 175.234 174.600 0.033 0.000 1.074 165 S CA -0.314 57.920 58.200 0.057 0.000 0.955 165 S CB 0.450 63.676 63.200 0.043 0.000 0.901 165 S HN 0.537 nan 8.310 nan 0.000 0.505 166 S N 1.150 116.856 115.700 0.010 0.000 2.489 166 S HA 0.651 5.121 4.470 -0.000 0.000 0.277 166 S C 1.056 175.637 174.600 -0.030 0.000 1.230 166 S CA 0.040 58.241 58.200 0.000 0.000 1.053 166 S CB 0.647 63.844 63.200 -0.005 0.000 0.955 166 S HN 1.521 nan 8.310 nan 0.000 0.488 167 G N 1.058 109.848 108.800 -0.016 0.000 2.157 167 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.239 167 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.239 167 G C 0.011 174.813 174.900 -0.164 0.000 0.982 167 G CA -0.137 44.906 45.100 -0.095 0.000 0.650 167 G HN 1.949 nan 8.290 nan 0.000 0.527 168 V N -2.131 117.768 119.914 -0.026 0.000 2.532 168 V HA 0.845 4.965 4.120 -0.000 0.000 0.295 168 V C -0.095 176.159 176.094 0.267 0.000 1.041 168 V CA -1.110 61.190 62.300 -0.001 0.000 0.926 168 V CB 1.463 33.336 31.823 0.084 0.000 0.992 168 V HN 0.342 nan 8.190 nan 0.000 0.457 169 H N 1.870 120.955 119.070 0.025 0.000 3.013 169 H HA 0.487 5.043 4.556 -0.000 0.000 0.326 169 H C -0.806 174.557 175.328 0.059 0.000 0.973 169 H CA -0.658 55.362 56.048 -0.046 0.000 1.369 169 H CB 2.090 31.809 29.762 -0.073 0.000 1.598 169 H HN 0.787 nan 8.280 nan 0.000 0.518 170 T N 4.356 118.957 114.554 0.079 0.000 2.794 170 T HA 0.282 4.632 4.350 -0.000 0.000 0.280 170 T C -0.166 174.541 174.700 0.012 0.000 0.987 170 T CA -0.515 61.693 62.100 0.181 0.000 0.993 170 T CB 0.544 69.496 68.868 0.139 0.000 0.939 170 T HN 0.232 nan 8.240 nan 0.000 0.449 171 F N 4.214 124.225 119.950 0.100 0.000 2.397 171 F HA 0.397 4.924 4.527 0.000 0.000 0.331 171 F C -1.521 174.325 175.800 0.077 0.000 1.090 171 F CA -2.524 55.524 58.000 0.080 0.000 1.065 171 F CB 0.782 39.834 39.000 0.087 0.000 1.184 171 F HN 0.320 nan 8.300 nan 0.000 0.499 172 P HA 0.066 nan 4.420 nan 0.000 0.264 172 P C -0.627 176.792 177.300 0.198 0.000 1.193 172 P CA -0.131 63.057 63.100 0.147 0.000 0.763 172 P CB 0.608 32.369 31.700 0.102 0.000 0.810 173 A N 3.705 126.642 122.820 0.196 0.000 2.429 173 A HA 0.402 4.722 4.320 -0.000 0.000 0.242 173 A C 0.399 178.137 177.584 0.257 0.000 1.088 173 A CA -0.103 52.088 52.037 0.257 0.000 0.784 173 A CB -0.005 19.177 19.000 0.304 0.000 1.038 173 A HN 0.522 nan 8.150 nan 0.000 0.501 174 V N -0.322 119.740 119.914 0.246 0.000 2.735 174 V HA 0.635 4.755 4.120 -0.000 0.000 0.310 174 V C -0.402 175.723 176.094 0.051 0.000 1.061 174 V CA -1.054 61.337 62.300 0.151 0.000 0.913 174 V CB 1.655 33.533 31.823 0.092 0.000 1.005 174 V HN 0.891 nan 8.190 nan 0.000 0.428 175 L N 3.886 125.053 121.223 -0.094 0.000 2.261 175 L HA 0.560 4.900 4.340 -0.000 0.000 0.289 175 L C -0.365 176.370 176.870 -0.225 0.000 1.059 175 L CA 0.119 54.722 54.840 -0.394 0.000 0.816 175 L CB 1.109 42.865 42.059 -0.506 0.000 1.191 175 L HN 1.080 nan 8.230 nan 0.000 0.431 176 Q N 3.539 123.214 119.800 -0.208 0.000 2.368 176 Q HA 0.179 4.519 4.340 -0.000 0.000 0.256 176 Q C 0.192 176.101 176.000 -0.151 0.000 0.980 176 Q CA 0.195 55.922 55.803 -0.127 0.000 0.887 176 Q CB 0.942 29.637 28.738 -0.071 0.000 1.221 176 Q HN 0.687 nan 8.270 nan 0.000 0.458 177 S N 5.222 120.842 115.700 -0.132 0.000 3.245 177 S HA -0.215 4.255 4.470 -0.000 0.000 0.306 177 S C -0.475 174.012 174.600 -0.189 0.000 0.878 177 S CA 0.989 59.108 58.200 -0.135 0.000 1.354 177 S CB -1.254 61.888 63.200 -0.096 0.000 0.969 177 S HN 0.862 nan 8.310 nan 0.000 0.493 178 D N -0.271 119.975 120.400 -0.257 0.000 3.012 178 D HA -0.184 4.456 4.640 -0.000 0.000 0.222 178 D C -0.350 175.719 176.300 -0.385 0.000 1.167 178 D CA 1.616 55.384 54.000 -0.387 0.000 0.854 178 D CB -1.170 39.387 40.800 -0.405 0.000 1.107 178 D HN 0.646 nan 8.370 nan 0.000 0.421 179 L N 0.466 121.515 121.223 -0.290 0.000 2.528 179 L HA 0.311 4.651 4.340 -0.000 0.000 0.267 179 L C -0.191 176.521 176.870 -0.264 0.000 0.961 179 L CA -0.884 53.847 54.840 -0.182 0.000 0.866 179 L CB 1.258 43.257 42.059 -0.101 0.000 1.248 179 L HN -0.168 nan 8.230 nan 0.000 0.404 180 Y N 1.279 121.388 120.300 -0.318 0.000 2.299 180 Y HA 0.481 5.031 4.550 -0.000 0.000 0.335 180 Y C 0.898 176.604 175.900 -0.324 0.000 1.287 180 Y CA 0.140 57.979 58.100 -0.434 0.000 1.424 180 Y CB 1.536 39.526 38.460 -0.782 0.000 1.326 180 Y HN 0.480 nan 8.280 nan 0.000 0.567 181 T N 2.701 117.359 114.554 0.172 0.000 3.435 181 T HA 0.564 4.914 4.350 -0.000 0.000 0.344 181 T C -1.797 173.073 174.700 0.283 0.000 1.211 181 T CA -0.782 61.490 62.100 0.286 0.000 1.104 181 T CB 0.197 69.158 68.868 0.155 0.000 1.196 181 T HN 0.666 nan 8.240 nan 0.000 0.471 182 L N 1.717 123.117 121.223 0.296 0.000 2.397 182 L HA 1.069 5.409 4.340 -0.000 0.000 0.251 182 L C -0.738 176.228 176.870 0.161 0.000 1.064 182 L CA -0.805 54.169 54.840 0.225 0.000 0.859 182 L CB 1.716 43.923 42.059 0.247 0.000 1.468 182 L HN 0.797 nan 8.230 nan 0.000 0.411 183 S N -0.591 115.214 115.700 0.174 0.000 2.546 183 S HA 0.864 5.334 4.470 -0.000 0.000 0.274 183 S C -0.802 173.972 174.600 0.290 0.000 1.121 183 S CA -0.418 57.873 58.200 0.150 0.000 0.887 183 S CB 1.379 64.599 63.200 0.034 0.000 1.094 183 S HN 1.102 nan 8.310 nan 0.000 0.474 184 S N 1.077 116.959 115.700 0.303 0.000 2.538 184 S HA 0.815 5.285 4.470 -0.000 0.000 0.288 184 S C -0.564 174.322 174.600 0.478 0.000 1.108 184 S CA -0.336 58.136 58.200 0.453 0.000 0.971 184 S CB 1.306 64.768 63.200 0.438 0.000 1.041 184 S HN 1.394 nan 8.310 nan 0.000 0.483 185 S N 2.815 118.733 115.700 0.363 0.000 2.648 185 S HA 0.938 5.408 4.470 -0.000 0.000 0.305 185 S C -0.513 173.926 174.600 -0.268 0.000 1.094 185 S CA -0.568 57.670 58.200 0.063 0.000 0.983 185 S CB 1.256 64.480 63.200 0.040 0.000 1.101 185 S HN 0.830 nan 8.310 nan 0.000 0.514 186 V N -0.261 119.299 119.914 -0.590 0.000 3.119 186 V HA 0.890 5.009 4.120 -0.000 0.000 0.311 186 V C -0.551 175.246 176.094 -0.494 0.000 1.259 186 V CA -0.902 60.959 62.300 -0.731 0.000 1.067 186 V CB 1.567 32.659 31.823 -1.219 0.000 1.123 186 V HN 1.094 nan 8.190 nan 0.000 0.463 187 T N 0.835 115.145 114.554 -0.408 0.000 3.291 187 T HA 0.656 5.006 4.350 -0.000 0.000 0.344 187 T C -0.979 173.591 174.700 -0.216 0.000 1.293 187 T CA -0.329 61.600 62.100 -0.284 0.000 1.108 187 T CB 1.609 70.337 68.868 -0.233 0.000 1.231 187 T HN 1.486 nan 8.240 nan 0.000 0.474 188 V N -0.058 119.761 119.914 -0.160 0.000 3.226 188 V HA 0.867 4.987 4.120 -0.000 0.000 0.304 188 V C -3.300 172.775 176.094 -0.031 0.000 1.336 188 V CA -3.140 59.107 62.300 -0.088 0.000 1.066 188 V CB 1.771 33.549 31.823 -0.075 0.000 1.087 188 V HN 0.544 nan 8.190 nan 0.000 0.451 189 P HA 0.261 nan 4.420 nan 0.000 0.267 189 P C 0.802 178.135 177.300 0.055 0.000 1.209 189 P CA 0.475 63.587 63.100 0.019 0.000 0.763 189 P CB 0.941 32.653 31.700 0.020 0.000 0.816 190 S N 1.663 117.395 115.700 0.054 0.000 2.420 190 S HA -0.203 4.266 4.470 -0.000 0.000 0.237 190 S C 1.889 176.541 174.600 0.087 0.000 1.023 190 S CA 1.876 60.129 58.200 0.088 0.000 0.991 190 S CB -0.764 62.472 63.200 0.060 0.000 0.792 190 S HN 0.671 nan 8.310 nan 0.000 0.488 191 S N 2.645 118.379 115.700 0.056 0.000 2.349 191 S HA -0.211 4.259 4.470 -0.000 0.000 0.216 191 S C 2.251 176.885 174.600 0.058 0.000 1.033 191 S CA 1.829 60.054 58.200 0.041 0.000 1.021 191 S CB -1.808 61.408 63.200 0.028 0.000 0.968 191 S HN 0.692 nan 8.310 nan 0.000 0.426 192 T N -3.007 111.593 114.554 0.076 0.000 2.792 192 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 192 T C 0.199 175.008 174.700 0.183 0.000 1.059 192 T CA 1.183 63.345 62.100 0.102 0.000 1.136 192 T CB -0.701 68.223 68.868 0.093 0.000 0.846 192 T HN 0.657 nan 8.240 nan 0.000 0.489 193 W N 2.004 123.297 121.300 -0.011 0.000 2.915 193 W HA 0.534 5.194 4.660 -0.000 0.000 0.337 193 W C -2.553 173.964 176.519 -0.004 0.000 1.102 193 W CA -2.517 54.825 57.345 -0.006 0.000 1.224 193 W CB 2.062 31.514 29.460 -0.015 0.000 1.416 193 W HN -0.233 nan 8.180 nan 0.000 0.503 194 P HA 0.015 nan 4.420 nan 0.000 0.254 194 P C 0.908 177.963 177.300 -0.409 0.000 1.494 194 P CA 0.507 62.889 63.100 -1.197 0.000 0.961 194 P CB 0.213 30.971 31.700 -1.572 0.000 1.493 195 S N -0.572 115.006 115.700 -0.204 0.000 2.365 195 S HA -0.157 4.313 4.470 -0.000 0.000 0.225 195 S C 0.940 175.515 174.600 -0.041 0.000 1.039 195 S CA 0.913 59.055 58.200 -0.097 0.000 1.033 195 S CB -0.745 62.429 63.200 -0.044 0.000 0.887 195 S HN 0.288 nan 8.310 nan 0.000 0.447 196 E N 0.296 120.509 120.200 0.022 0.000 2.267 196 E HA 0.487 4.837 4.350 -0.000 0.000 0.258 196 E C -0.494 176.189 176.600 0.140 0.000 1.074 196 E CA -0.493 55.952 56.400 0.074 0.000 0.915 196 E CB 1.145 30.903 29.700 0.097 0.000 1.186 196 E HN 0.225 nan 8.360 nan 0.000 0.439 197 T N -0.081 114.567 114.554 0.156 0.000 2.859 197 T HA 0.477 4.827 4.350 -0.000 0.000 0.281 197 T C -1.046 173.803 174.700 0.249 0.000 1.005 197 T CA -0.599 61.630 62.100 0.216 0.000 1.025 197 T CB 0.794 69.747 68.868 0.141 0.000 0.977 197 T HN 0.124 nan 8.240 nan 0.000 0.458 198 V N 3.745 123.850 119.914 0.319 0.000 2.735 198 V HA 0.840 4.960 4.120 -0.000 0.000 0.310 198 V C -0.032 176.227 176.094 0.275 0.000 1.061 198 V CA -0.633 61.817 62.300 0.251 0.000 0.913 198 V CB 2.146 34.034 31.823 0.108 0.000 1.005 198 V HN 1.108 nan 8.190 nan 0.000 0.428 199 T N 3.217 117.950 114.554 0.298 0.000 3.097 199 T HA 0.389 4.739 4.350 -0.000 0.000 0.332 199 T C -0.693 174.023 174.700 0.027 0.000 1.269 199 T CA -0.469 61.742 62.100 0.184 0.000 1.076 199 T CB 0.878 69.803 68.868 0.096 0.000 1.209 199 T HN 1.127 nan 8.240 nan 0.000 0.474 200 C N 4.641 123.717 119.300 -0.374 0.000 2.350 200 C HA 0.769 5.229 4.460 -0.000 0.000 0.348 200 C C 0.046 174.741 174.990 -0.492 0.000 1.260 200 C CA -0.976 57.469 59.018 -0.955 0.000 1.966 200 C CB -0.307 26.424 27.740 -1.682 0.000 2.380 200 C HN 0.828 nan 8.230 nan 0.000 0.535 201 N N 2.837 121.283 118.700 -0.422 0.000 2.558 201 N HA 0.353 5.092 4.740 -0.000 0.000 0.242 201 N C -0.915 174.442 175.510 -0.255 0.000 0.979 201 N CA -0.199 52.702 53.050 -0.248 0.000 0.931 201 N CB 1.934 40.328 38.487 -0.155 0.000 1.122 201 N HN 0.732 nan 8.380 nan 0.000 0.508 202 V N 1.478 121.252 119.914 -0.234 0.000 2.427 202 V HA 0.790 4.910 4.120 -0.000 0.000 0.286 202 V C -0.510 175.493 176.094 -0.152 0.000 1.034 202 V CA -0.481 61.692 62.300 -0.213 0.000 0.893 202 V CB 0.971 32.650 31.823 -0.240 0.000 0.982 202 V HN 0.733 nan 8.190 nan 0.000 0.452 203 A N 5.466 128.209 122.820 -0.128 0.000 2.356 203 A HA 0.637 4.957 4.320 -0.000 0.000 0.310 203 A C -0.772 176.785 177.584 -0.046 0.000 1.075 203 A CA -0.521 51.468 52.037 -0.080 0.000 0.746 203 A CB 1.024 19.982 19.000 -0.071 0.000 1.221 203 A HN 1.080 nan 8.150 nan 0.000 0.443 204 H N 5.572 124.558 119.070 -0.140 0.000 2.716 204 H HA 0.249 4.805 4.556 0.000 0.000 0.260 204 H C -2.091 173.193 175.328 -0.073 0.000 1.280 204 H CA -1.746 54.223 56.048 -0.132 0.000 1.506 204 H CB 1.724 31.395 29.762 -0.150 0.000 1.514 204 H HN 0.514 nan 8.280 nan 0.000 0.502 205 P HA -0.219 nan 4.420 nan 0.000 0.215 205 P C 1.472 178.612 177.300 -0.266 0.000 1.157 205 P CA 1.805 64.795 63.100 -0.183 0.000 0.874 205 P CB 0.245 31.856 31.700 -0.148 0.000 0.790 206 A N 1.036 123.554 122.820 -0.502 0.000 1.929 206 A HA -0.241 4.079 4.320 -0.000 0.000 0.221 206 A C 2.299 179.736 177.584 -0.245 0.000 1.211 206 A CA 3.250 55.009 52.037 -0.463 0.000 0.657 206 A CB -1.689 16.889 19.000 -0.704 0.000 0.827 206 A HN 0.496 nan 8.150 nan 0.000 0.462 207 S N -2.036 113.557 115.700 -0.177 0.000 2.572 207 S HA 0.326 4.796 4.470 -0.000 0.000 0.228 207 S C 0.489 175.128 174.600 0.065 0.000 0.963 207 S CA 0.750 59.023 58.200 0.123 0.000 0.939 207 S CB -0.372 63.058 63.200 0.382 0.000 0.804 207 S HN 0.994 nan 8.310 nan 0.000 0.480 208 S N 0.767 116.461 115.700 -0.009 0.000 3.631 208 S HA -0.129 4.341 4.470 -0.000 0.000 0.366 208 S C 0.058 174.667 174.600 0.015 0.000 0.993 208 S CA 1.003 59.199 58.200 -0.007 0.000 1.167 208 S CB -2.383 60.817 63.200 -0.001 0.000 0.909 208 S HN 0.794 nan 8.310 nan 0.000 0.478 209 T N 1.072 115.647 114.554 0.034 0.000 2.893 209 T HA 0.707 5.057 4.350 -0.000 0.000 0.291 209 T C -0.343 174.357 174.700 0.001 0.000 1.028 209 T CA -0.775 61.341 62.100 0.028 0.000 0.995 209 T CB 2.282 71.180 68.868 0.051 0.000 1.051 209 T HN 0.280 nan 8.240 nan 0.000 0.470 210 K N 1.624 122.011 120.400 -0.021 0.000 2.535 210 K HA 0.692 5.012 4.320 -0.000 0.000 0.251 210 K C -1.799 174.768 176.600 -0.055 0.000 0.942 210 K CA -0.561 55.700 56.287 -0.044 0.000 0.798 210 K CB 1.702 34.178 32.500 -0.040 0.000 1.267 210 K HN 0.387 nan 8.250 nan 0.000 0.434 211 V N 2.676 122.540 119.914 -0.083 0.000 2.789 211 V HA 0.479 4.599 4.120 -0.000 0.000 0.311 211 V C -1.232 174.798 176.094 -0.106 0.000 1.073 211 V CA -0.892 61.355 62.300 -0.088 0.000 0.921 211 V CB 2.216 33.975 31.823 -0.106 0.000 1.009 211 V HN 0.773 nan 8.190 nan 0.000 0.426 212 D N 3.199 123.550 120.400 -0.082 0.000 2.593 212 D HA 0.426 5.066 4.640 -0.000 0.000 0.251 212 D C -0.816 175.449 176.300 -0.059 0.000 1.140 212 D CA -0.597 53.352 54.000 -0.085 0.000 0.855 212 D CB 2.391 43.159 40.800 -0.055 0.000 1.267 212 D HN 0.220 nan 8.370 nan 0.000 0.532 213 K N 1.666 122.020 120.400 -0.076 0.000 2.358 213 K HA 0.260 4.580 4.320 -0.000 0.000 0.260 213 K C -0.218 176.395 176.600 0.021 0.000 0.956 213 K CA -0.631 55.644 56.287 -0.020 0.000 0.834 213 K CB 2.724 35.209 32.500 -0.025 0.000 1.102 213 K HN 0.301 nan 8.250 nan 0.000 0.431 214 K N 4.483 124.924 120.400 0.069 0.000 2.276 214 K HA 0.220 4.540 4.320 -0.000 0.000 0.285 214 K C -0.094 176.611 176.600 0.175 0.000 1.062 214 K CA -0.559 55.803 56.287 0.125 0.000 0.918 214 K CB 0.559 33.131 32.500 0.119 0.000 1.055 214 K HN 0.385 nan 8.250 nan 0.000 0.477 215 I N 6.569 127.280 120.570 0.235 0.000 2.363 215 I HA 0.045 4.215 4.170 -0.000 0.000 0.292 215 I C 0.087 176.470 176.117 0.442 0.000 1.075 215 I CA -0.259 61.197 61.300 0.260 0.000 1.333 215 I CB 0.334 38.422 38.000 0.147 0.000 1.415 215 I HN 0.377 nan 8.210 nan 0.000 0.502 216 V N 6.442 126.583 119.914 0.378 0.000 2.604 216 V HA 0.595 4.715 4.120 -0.000 0.000 0.305 216 V C -2.370 173.941 176.094 0.362 0.000 1.043 216 V CA -2.237 60.279 62.300 0.360 0.000 0.888 216 V CB 1.472 33.402 31.823 0.177 0.000 0.995 216 V HN 0.563 nan 8.190 nan 0.000 0.429 217 P HA 0.016 nan 4.420 nan 0.000 0.256 217 P C -0.021 177.353 177.300 0.123 0.000 1.173 217 P CA 0.150 63.349 63.100 0.166 0.000 0.768 217 P CB 0.239 31.832 31.700 -0.179 0.000 0.758 218 R N 2.257 122.848 120.500 0.152 0.000 2.449 218 R HA 0.299 4.639 4.340 -0.000 0.000 0.296 218 R C -0.836 175.498 176.300 0.056 0.000 1.047 218 R CA -0.189 55.968 56.100 0.094 0.000 1.018 218 R CB 0.141 30.494 30.300 0.090 0.000 0.962 218 R HN 0.294 nan 8.270 nan 0.000 0.428 219 D N 1.578 122.000 120.400 0.037 0.000 2.340 219 D HA 0.443 5.083 4.640 -0.000 0.000 0.240 219 D C -1.089 175.220 176.300 0.016 0.000 1.001 219 D CA -0.281 53.730 54.000 0.019 0.000 0.888 219 D CB 1.813 42.618 40.800 0.008 0.000 1.310 219 D HN 0.631 nan 8.370 nan 0.000 0.474 220 C N 0.000 119.306 119.300 0.011 0.000 2.653 220 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 220 C CA 0.000 59.023 59.018 0.008 0.000 1.963 220 C CB 0.000 27.745 27.740 0.008 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568