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_I 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 0.028 0.000 1.108 2 V N 2.049 121.956 119.914 -0.010 0.000 3.099 2 V HA 0.352 4.472 4.120 -0.000 0.000 0.249 2 V C -2.399 173.635 176.094 -0.099 0.000 1.451 2 V CA -0.025 62.194 62.300 -0.135 0.000 0.923 2 V CB 1.359 32.896 31.823 -0.477 0.000 1.099 2 V HN 0.890 nan 8.190 nan 0.000 0.486 3 Q N 5.791 125.584 119.800 -0.010 0.000 2.423 3 Q HA 0.751 5.091 4.340 -0.000 0.000 0.278 3 Q C -1.228 174.797 176.000 0.041 0.000 1.097 3 Q CA -0.883 54.939 55.803 0.031 0.000 0.809 3 Q CB 3.309 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 1.926 123.176 121.223 0.046 0.000 2.337 4 L HA 0.380 4.719 4.340 -0.000 0.000 0.269 4 L C -0.481 176.402 176.870 0.022 0.000 1.018 4 L CA -0.448 54.408 54.840 0.027 0.000 0.876 4 L CB 1.297 43.358 42.059 0.003 0.000 1.236 4 L HN 0.487 nan 8.230 nan 0.000 0.436 5 Q N 4.567 124.369 119.800 0.003 0.000 2.294 5 Q HA 0.324 4.663 4.340 -0.000 0.000 0.257 5 Q C -1.041 174.952 176.000 -0.012 0.000 0.955 5 Q CA -0.245 55.558 55.803 -0.000 0.000 0.936 5 Q CB 1.295 30.027 28.738 -0.011 0.000 1.188 5 Q HN 0.643 nan 8.270 nan 0.000 0.420 6 Q N 2.889 122.692 119.800 0.006 0.000 2.309 6 Q HA 0.560 4.900 4.340 -0.000 0.000 0.273 6 Q C -2.729 173.280 176.000 0.015 0.000 1.040 6 Q CA -2.354 53.456 55.803 0.012 0.000 0.834 6 Q CB 1.435 30.188 28.738 0.026 0.000 1.345 6 Q HN 0.361 nan 8.270 nan 0.000 0.414 7 P HA -0.129 nan 4.420 nan 0.000 0.266 7 P C 0.612 177.910 177.300 -0.004 0.000 1.180 7 P CA 0.865 63.967 63.100 0.002 0.000 0.765 7 P CB 0.531 32.236 31.700 0.009 0.000 0.806 8 G N 1.727 110.512 108.800 -0.024 0.000 2.430 8 G HA2 0.003 3.962 3.960 -0.000 0.000 0.216 8 G HA3 0.003 3.962 3.960 -0.000 0.000 0.216 8 G C -0.106 174.766 174.900 -0.046 0.000 1.146 8 G CA 0.606 45.685 45.100 -0.036 0.000 0.793 8 G HN 0.580 nan 8.290 nan 0.000 0.537 9 T N -0.490 114.033 114.554 -0.051 0.000 2.883 9 T HA 0.672 5.022 4.350 -0.000 0.000 0.301 9 T C -1.617 173.062 174.700 -0.036 0.000 1.158 9 T CA -0.798 61.268 62.100 -0.056 0.000 1.007 9 T CB 2.951 71.756 68.868 -0.105 0.000 1.186 9 T HN -0.027 nan 8.240 nan 0.000 0.499 10 E N 1.144 121.330 120.200 -0.023 0.000 2.291 10 E HA 0.421 4.770 4.350 -0.000 0.000 0.276 10 E C -1.743 174.856 176.600 -0.002 0.000 0.896 10 E CA -0.746 55.650 56.400 -0.007 0.000 0.774 10 E CB 2.967 32.671 29.700 0.007 0.000 1.227 10 E HN 0.442 nan 8.360 nan 0.000 0.413 11 L N 3.073 124.300 121.223 0.006 0.000 2.329 11 L HA 0.655 4.995 4.340 -0.000 0.000 0.279 11 L C -1.297 175.605 176.870 0.054 0.000 1.014 11 L CA -0.797 54.064 54.840 0.034 0.000 0.814 11 L CB 1.774 43.863 42.059 0.050 0.000 1.257 11 L HN 0.346 nan 8.230 nan 0.000 0.424 12 V N 5.404 125.360 119.914 0.070 0.000 2.932 12 V HA 0.565 4.685 4.120 -0.000 0.000 0.307 12 V C -0.639 175.497 176.094 0.070 0.000 1.147 12 V CA -0.817 61.518 62.300 0.058 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 6.031 126.565 120.500 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 -1.543 54.589 56.100 0.053 0.000 1.022 13 R CB 0.512 30.836 30.300 0.040 0.000 0.976 13 R HN 0.498 nan 8.270 nan 0.000 0.443 14 P HA -0.127 nan 4.420 nan 0.000 0.263 14 P C 0.518 177.834 177.300 0.027 0.000 1.168 14 P CA 0.784 63.907 63.100 0.038 0.000 0.759 14 P CB 0.311 32.033 31.700 0.036 0.000 0.782 15 G N 1.074 109.888 108.800 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 0.180 175.087 174.900 0.011 0.000 1.042 15 G CA 0.058 45.166 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 0.400 177.984 177.584 -0.001 0.000 1.113 16 A CA 0.472 52.513 52.037 0.007 0.000 0.779 16 A CB 1.611 20.619 19.000 0.014 0.000 1.307 16 A HN 1.360 nan 8.150 nan 0.000 0.436 17 S N 0.019 115.714 115.700 -0.009 0.000 2.528 17 S HA 0.469 4.939 4.470 -0.000 0.000 0.277 17 S C -0.469 174.116 174.600 -0.025 0.000 1.297 17 S CA -0.256 57.931 58.200 -0.021 0.000 1.052 17 S CB 0.120 63.303 63.200 -0.027 0.000 0.917 17 S HN 0.675 nan 8.310 nan 0.000 0.492 18 V N 6.463 126.351 119.914 -0.042 0.000 2.417 18 V HA 0.503 4.623 4.120 -0.000 0.000 0.291 18 V C -0.659 175.390 176.094 -0.075 0.000 1.024 18 V CA -0.668 61.599 62.300 -0.054 0.000 0.861 18 V CB 1.399 33.177 31.823 -0.076 0.000 0.985 18 V HN 0.748 nan 8.190 nan 0.000 0.436 19 I N 6.064 126.610 120.570 -0.041 0.000 2.362 19 I HA 0.435 4.605 4.170 -0.000 0.000 0.289 19 I C -0.259 175.868 176.117 0.017 0.000 0.994 19 I CA -0.126 61.165 61.300 -0.015 0.000 1.158 19 I CB 1.663 39.682 38.000 0.031 0.000 1.315 19 I HN 0.370 nan 8.210 nan 0.000 0.451 20 L N 6.047 127.261 121.223 -0.015 0.000 2.280 20 L HA 0.533 4.872 4.340 -0.000 0.000 0.287 20 L C 0.208 177.173 176.870 0.157 0.000 1.023 20 L CA -0.513 54.355 54.840 0.047 0.000 0.819 20 L CB 1.184 43.229 42.059 -0.024 0.000 1.212 20 L HN 0.661 nan 8.230 nan 0.000 0.420 21 S N 1.853 117.629 115.700 0.126 0.000 2.617 21 S HA 0.602 5.072 4.470 -0.000 0.000 0.283 21 S C -0.511 174.091 174.600 0.003 0.000 1.189 21 S CA -0.746 57.397 58.200 -0.094 0.000 1.036 21 S CB 1.948 65.072 63.200 -0.127 0.000 1.014 21 S HN 0.722 nan 8.310 nan 0.000 0.522 22 c N 3.472 122.010 118.600 -0.104 0.000 2.620 22 c HA 0.638 5.208 4.570 -0.000 0.000 0.356 22 c C -0.779 173.234 174.090 -0.128 0.000 1.082 22 c CA -0.582 55.710 56.329 -0.062 0.000 1.293 22 c CB 0.070 42.526 42.510 -0.089 0.000 1.836 22 c HN 1.116 nan 8.230 nan 0.000 0.453 23 K N 4.944 125.273 120.400 -0.118 0.000 2.293 23 K HA 0.719 5.039 4.320 -0.000 0.000 0.267 23 K C 0.283 176.833 176.600 -0.083 0.000 1.010 23 K CA -0.112 56.085 56.287 -0.149 0.000 0.875 23 K CB 1.405 33.820 32.500 -0.141 0.000 1.106 23 K HN 0.902 nan 8.250 nan 0.000 0.450 24 A N 2.618 125.383 122.820 -0.093 0.000 2.296 24 A HA 0.584 4.904 4.320 -0.000 0.000 0.264 24 A C -0.669 176.894 177.584 -0.035 0.000 1.097 24 A CA -0.086 51.985 52.037 0.056 0.000 0.811 24 A CB 0.378 19.519 19.000 0.235 0.000 1.072 24 A HN 0.904 nan 8.150 nan 0.000 0.495 25 S N -2.203 113.529 115.700 0.053 0.000 2.614 25 S HA 0.552 5.022 4.470 -0.000 0.000 0.280 25 S C 0.237 174.890 174.600 0.088 0.000 1.111 25 S CA 0.106 58.307 58.200 0.003 0.000 0.847 25 S CB 0.620 63.814 63.200 -0.010 0.000 1.079 25 S HN 2.669 nan 8.310 nan 0.000 0.452 26 G N 0.186 109.011 108.800 0.043 0.000 2.176 26 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.253 26 G HA3 -0.114 3.846 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 1.155 46.294 45.100 0.065 0.000 0.641 26 G HN 2.284 nan 8.290 nan 0.000 0.530 27 Y N -1.950 118.313 120.300 -0.062 0.000 2.670 27 Y HA 0.725 5.275 4.550 -0.000 0.000 0.334 27 Y C -0.147 175.783 175.900 0.051 0.000 1.185 27 Y CA -0.916 57.161 58.100 -0.038 0.000 1.053 27 Y CB 0.425 38.784 38.460 -0.169 0.000 1.298 27 Y HN 0.110 nan 8.280 nan 0.000 0.459 28 T N 4.137 118.682 114.554 -0.014 0.000 2.855 28 T HA 0.076 4.426 4.350 -0.000 0.000 0.290 28 T C 0.691 175.235 174.700 -0.260 0.000 0.941 28 T CA 0.012 62.052 62.100 -0.100 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 4.106 123.643 119.950 -0.687 0.000 2.063 29 F HA -0.288 4.239 4.527 -0.000 0.000 0.297 29 F C 2.535 178.177 175.800 -0.264 0.000 1.099 29 F CA 2.486 60.122 58.000 -0.606 0.000 1.220 29 F CB -0.762 38.004 39.000 -0.390 0.000 0.972 29 F HN 0.577 nan 8.300 nan 0.000 0.487 30 T N -3.320 111.059 114.554 -0.292 0.000 3.160 30 T HA 0.003 4.353 4.350 -0.000 0.000 0.257 30 T C 1.699 176.164 174.700 -0.390 0.000 1.147 30 T CA 0.943 62.803 62.100 -0.400 0.000 1.064 30 T CB -0.424 68.363 68.868 -0.135 0.000 0.949 30 T HN 0.240 nan 8.240 nan 0.000 0.526 31 S N -0.153 115.414 115.700 -0.221 0.000 2.535 31 S HA 0.321 4.791 4.470 -0.000 0.000 0.214 31 S C -0.540 173.845 174.600 -0.358 0.000 0.980 31 S CA -0.439 57.668 58.200 -0.156 0.000 0.907 31 S CB -0.077 63.059 63.200 -0.107 0.000 0.790 31 S HN 0.617 nan 8.310 nan 0.000 0.510 32 Y N -0.971 119.148 120.300 -0.302 0.000 2.512 32 Y HA 0.442 4.992 4.550 -0.000 0.000 0.348 32 Y C -0.385 175.277 175.900 -0.397 0.000 0.990 32 Y CA -1.791 56.230 58.100 -0.132 0.000 1.033 32 Y CB 0.793 39.305 38.460 0.087 0.000 1.259 32 Y HN 0.114 nan 8.280 nan 0.000 0.461 33 W N 2.909 124.296 121.300 0.145 0.000 2.093 33 W HA 0.448 5.107 4.660 -0.000 0.000 0.352 33 W C -0.661 175.884 176.519 0.044 0.000 1.294 33 W CA -0.002 57.423 57.345 0.133 0.000 1.290 33 W CB 0.463 30.123 29.460 0.333 0.000 1.149 33 W HN 0.072 nan 8.180 nan 0.000 0.606 34 I N 3.018 123.826 120.570 0.397 0.000 2.468 34 I HA 0.155 4.325 4.170 -0.000 0.000 0.285 34 I C -0.799 175.438 176.117 0.200 0.000 1.039 34 I CA -1.049 60.354 61.300 0.173 0.000 1.074 34 I CB 0.864 38.950 38.000 0.144 0.000 1.228 34 I HN 0.393 nan 8.210 nan 0.000 0.436 35 N N 5.588 124.309 118.700 0.036 0.000 2.408 35 N HA 0.324 5.064 4.740 -0.000 0.000 0.280 35 N C -1.377 174.129 175.510 -0.006 0.000 1.002 35 N CA -0.402 52.726 53.050 0.131 0.000 0.907 35 N CB 1.910 40.501 38.487 0.173 0.000 1.161 35 N HN 0.363 nan 8.380 nan 0.000 0.488 36 W N 2.056 123.303 121.300 -0.088 0.000 2.391 36 W HA 0.453 5.113 4.660 -0.000 0.000 0.311 36 W C 0.209 176.629 176.519 -0.166 0.000 1.087 36 W CA -0.627 56.651 57.345 -0.111 0.000 1.209 36 W CB 1.020 30.372 29.460 -0.180 0.000 1.273 36 W HN 0.014 nan 8.180 nan 0.000 0.482 37 V N 5.097 125.114 119.914 0.170 0.000 2.656 37 V HA 0.601 4.721 4.120 -0.000 0.000 0.307 37 V C -0.706 175.504 176.094 0.193 0.000 1.051 37 V CA -1.217 61.161 62.300 0.131 0.000 0.893 37 V CB 1.477 33.365 31.823 0.110 0.000 0.999 37 V HN 0.538 nan 8.190 nan 0.000 0.426 38 K N 5.448 125.876 120.400 0.046 0.000 2.164 38 K HA 0.689 5.009 4.320 -0.000 0.000 0.258 38 K C -0.963 175.601 176.600 -0.058 0.000 0.951 38 K CA -0.623 55.569 56.287 -0.158 0.000 0.844 38 K CB 1.787 34.145 32.500 -0.238 0.000 1.099 38 K HN 0.841 nan 8.250 nan 0.000 0.435 39 Q N 3.466 123.184 119.800 -0.136 0.000 2.268 39 Q HA 0.298 4.638 4.340 -0.000 0.000 0.266 39 Q C -1.484 174.475 176.000 -0.069 0.000 1.006 39 Q CA -0.783 55.011 55.803 -0.014 0.000 0.824 39 Q CB 1.752 30.566 28.738 0.125 0.000 1.306 39 Q HN 0.677 nan 8.270 nan 0.000 0.424 40 R N 3.367 123.854 120.500 -0.022 0.000 2.457 40 R HA 0.427 4.766 4.340 -0.000 0.000 0.284 40 R C -2.361 173.943 176.300 0.006 0.000 1.024 40 R CA -1.833 54.260 56.100 -0.012 0.000 1.025 40 R CB 0.851 31.160 30.300 0.017 0.000 1.063 40 R HN 0.467 nan 8.270 nan 0.000 0.493 41 P HA -0.125 nan 4.420 nan 0.000 0.255 41 P C -0.190 177.121 177.300 0.019 0.000 1.151 41 P CA 1.266 64.376 63.100 0.017 0.000 0.767 41 P CB 0.210 31.927 31.700 0.029 0.000 0.736 42 G N 2.492 111.300 108.800 0.013 0.000 2.370 42 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.293 42 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.293 42 G C -0.307 174.600 174.900 0.013 0.000 0.992 42 G CA -0.245 44.860 45.100 0.010 0.000 1.247 42 G HN 0.522 nan 8.290 nan 0.000 0.505 43 Q N -1.143 118.666 119.800 0.014 0.000 2.511 43 Q HA 0.649 4.989 4.340 -0.000 0.000 0.289 43 Q C 0.601 176.613 176.000 0.021 0.000 1.021 43 Q CA -0.327 55.489 55.803 0.020 0.000 0.785 43 Q CB 1.446 30.201 28.738 0.028 0.000 1.472 43 Q HN 0.728 nan 8.270 nan 0.000 0.411 44 G N 0.272 109.089 108.800 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 -0.084 174.843 174.900 0.046 0.000 1.212 44 G CA -0.417 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 -0.418 120.833 121.223 0.046 0.000 2.456 45 L HA 0.453 4.793 4.340 -0.000 0.000 0.257 45 L C 0.390 177.324 176.870 0.106 0.000 1.162 45 L CA -0.196 54.688 54.840 0.072 0.000 0.808 45 L CB 0.808 42.897 42.059 0.049 0.000 1.136 45 L HN 0.456 nan 8.230 nan 0.000 0.466 46 E N 0.568 120.848 120.200 0.133 0.000 2.281 46 E HA 0.098 4.448 4.350 -0.000 0.000 0.266 46 E C -1.716 174.996 176.600 0.186 0.000 0.893 46 E CA -0.615 55.899 56.400 0.190 0.000 0.798 46 E CB 1.831 31.677 29.700 0.242 0.000 1.245 46 E HN 0.402 nan 8.360 nan 0.000 0.410 47 W N 4.778 126.115 121.300 0.062 0.000 2.308 47 W HA 0.068 4.728 4.660 -0.000 0.000 0.324 47 W C 0.225 176.730 176.519 -0.024 0.000 1.387 47 W CA 0.159 57.525 57.345 0.035 0.000 1.250 47 W CB 0.644 30.137 29.460 0.055 0.000 1.257 47 W HN 0.356 nan 8.180 nan 0.000 0.554 48 V N 5.631 125.089 119.914 -0.760 0.000 2.374 48 V HA 0.416 4.536 4.120 -0.000 0.000 0.241 48 V C 1.222 176.567 176.094 -1.247 0.000 1.034 48 V CA 1.493 63.189 62.300 -1.006 0.000 1.037 48 V CB -0.872 30.478 31.823 -0.789 0.000 0.682 48 V HN 0.822 nan 8.190 nan 0.000 0.463 49 G N -0.182 107.575 108.800 -1.739 0.000 2.316 49 G HA2 0.311 4.271 3.960 -0.000 0.000 0.296 49 G HA3 0.311 4.271 3.960 -0.000 0.000 0.296 49 G C -1.632 172.803 174.900 -0.774 0.000 1.399 49 G CA -0.273 43.820 45.100 -1.680 0.000 0.833 49 G HN 0.534 nan 8.290 nan 0.000 0.565 50 N N -1.619 117.006 118.700 -0.124 0.000 2.509 50 N HA 0.822 5.562 4.740 -0.000 0.000 0.280 50 N C -1.212 174.625 175.510 0.545 0.000 1.306 50 N CA -1.135 52.096 53.050 0.302 0.000 0.782 50 N CB 3.195 41.807 38.487 0.207 0.000 1.493 50 N HN 0.822 nan 8.380 nan 0.000 0.498 51 I N 0.213 121.272 120.570 0.815 0.000 2.685 51 I HA 0.368 4.537 4.170 -0.000 0.000 0.289 51 I C -1.849 174.367 176.117 0.165 0.000 1.292 51 I CA -0.723 60.899 61.300 0.537 0.000 1.050 51 I CB 1.504 39.673 38.000 0.282 0.000 1.301 51 I HN 0.637 nan 8.210 nan 0.000 0.425 52 F N 10.603 130.181 119.950 -0.620 0.000 2.411 52 F HA 0.627 5.154 4.527 -0.000 0.000 0.355 52 F C -2.029 173.519 175.800 -0.420 0.000 1.117 52 F CA -1.749 55.688 58.000 -0.939 0.000 1.139 52 F CB 0.959 39.079 39.000 -1.466 0.000 1.120 52 F HN 0.295 nan 8.300 nan 0.000 0.493 53 P HA 0.017 nan 4.420 nan 0.000 0.317 53 P C 0.410 177.561 177.300 -0.247 0.000 1.316 53 P CA 1.432 64.255 63.100 -0.462 0.000 0.744 53 P CB 0.616 31.781 31.700 -0.891 0.000 1.521 54 S N -0.686 114.942 115.700 -0.120 0.000 3.844 54 S HA -0.272 4.198 4.470 -0.000 0.000 0.256 54 S C 1.039 175.678 174.600 0.066 0.000 1.740 54 S CA 1.879 60.085 58.200 0.009 0.000 3.913 54 S CB -3.019 60.228 63.200 0.079 0.000 0.658 54 S HN 0.701 nan 8.310 nan 0.000 0.463 55 D N 1.465 121.935 120.400 0.116 0.000 2.440 55 D HA 0.366 5.005 4.640 -0.000 0.000 0.216 55 D C 0.492 176.860 176.300 0.115 0.000 1.150 55 D CA 0.878 54.941 54.000 0.106 0.000 0.832 55 D CB 0.056 40.923 40.800 0.111 0.000 0.992 55 D HN 0.934 nan 8.370 nan 0.000 0.502 56 S N -0.008 115.752 115.700 0.100 0.000 3.462 56 S HA -0.282 4.188 4.470 -0.000 0.000 0.370 56 S C 0.078 174.775 174.600 0.160 0.000 1.028 56 S CA 0.236 58.498 58.200 0.105 0.000 1.119 56 S CB -2.672 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 2.008 122.339 120.300 0.052 0.000 2.497 57 Y HA 0.361 4.910 4.550 -0.000 0.000 0.334 57 Y C 0.814 176.844 175.900 0.217 0.000 1.199 57 Y CA 0.949 59.113 58.100 0.106 0.000 1.425 57 Y CB 0.630 39.125 38.460 0.058 0.000 1.291 57 Y HN 0.366 nan 8.280 nan 0.000 0.562 58 T N 2.422 117.261 114.554 0.475 0.000 2.883 58 T HA 0.548 4.898 4.350 -0.000 0.000 0.301 58 T C -1.527 173.513 174.700 0.566 0.000 1.158 58 T CA -1.131 61.308 62.100 0.566 0.000 1.007 58 T CB 1.550 70.655 68.868 0.395 0.000 1.186 58 T HN 0.692 nan 8.240 nan 0.000 0.499 59 N N 0.573 119.575 118.700 0.503 0.000 2.371 59 N HA 0.548 5.288 4.740 -0.000 0.000 0.291 59 N C -1.828 173.864 175.510 0.304 0.000 1.053 59 N CA -0.609 52.728 53.050 0.479 0.000 0.870 59 N CB 1.829 40.614 38.487 0.496 0.000 1.503 59 N HN 0.628 nan 8.380 nan 0.000 0.485 60 Y N 0.341 120.732 120.300 0.153 0.000 2.409 60 Y HA 0.381 4.931 4.550 -0.000 0.000 0.339 60 Y C 0.442 176.422 175.900 0.134 0.000 1.033 60 Y CA -1.116 56.999 58.100 0.025 0.000 1.094 60 Y CB 1.253 39.739 38.460 0.044 0.000 1.210 60 Y HN 0.472 nan 8.280 nan 0.000 0.456 61 N N 1.963 120.777 118.700 0.189 0.000 2.508 61 N HA -0.062 4.678 4.740 -0.000 0.000 0.264 61 N C 0.821 176.548 175.510 0.362 0.000 1.216 61 N CA 0.232 53.510 53.050 0.379 0.000 0.943 61 N CB 1.477 40.210 38.487 0.410 0.000 1.113 61 N HN 0.789 nan 8.380 nan 0.000 0.447 62 Q N 2.790 122.753 119.800 0.271 0.000 2.045 62 Q HA -0.148 4.192 4.340 -0.000 0.000 0.206 62 Q C 1.019 177.081 176.000 0.102 0.000 0.991 62 Q CA 2.006 57.910 55.803 0.168 0.000 0.851 62 Q CB -0.188 28.619 28.738 0.113 0.000 0.911 62 Q HN 0.575 nan 8.270 nan 0.000 0.418 63 K N -0.765 119.651 120.400 0.028 0.000 2.259 63 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 63 K C 1.346 177.643 176.600 -0.505 0.000 1.044 63 K CA 1.530 57.647 56.287 -0.284 0.000 0.931 63 K CB -0.310 31.893 32.500 -0.495 0.000 0.726 63 K HN 0.294 nan 8.250 nan 0.000 0.467 64 F N -0.425 119.573 119.950 0.080 0.000 2.706 64 F HA 0.256 4.782 4.527 -0.000 0.000 0.308 64 F C 1.641 177.500 175.800 0.099 0.000 1.095 64 F CA -0.472 57.579 58.000 0.085 0.000 1.244 64 F CB -0.021 39.028 39.000 0.081 0.000 1.063 64 F HN -0.164 nan 8.300 nan 0.000 0.582 65 K N 0.942 121.470 120.400 0.214 0.000 2.091 65 K HA -0.314 4.006 4.320 -0.000 0.000 0.225 65 K C 0.600 177.173 176.600 -0.044 0.000 1.028 65 K CA 2.658 58.982 56.287 0.062 0.000 0.965 65 K CB -0.380 32.127 32.500 0.011 0.000 0.786 65 K HN 0.194 nan 8.250 nan 0.000 0.459 66 D N -0.858 119.534 120.400 -0.013 0.000 2.369 66 D HA 0.072 4.712 4.640 -0.000 0.000 0.211 66 D C 1.392 177.696 176.300 0.008 0.000 1.077 66 D CA 0.248 54.228 54.000 -0.033 0.000 0.842 66 D CB 0.491 41.266 40.800 -0.041 0.000 0.947 66 D HN 0.273 nan 8.370 nan 0.000 0.509 67 K N 0.444 120.881 120.400 0.062 0.000 2.078 67 K HA 0.205 4.525 4.320 -0.000 0.000 0.203 67 K C 1.048 177.703 176.600 0.093 0.000 1.043 67 K CA 0.329 56.663 56.287 0.077 0.000 0.960 67 K CB 0.382 32.950 32.500 0.115 0.000 0.761 67 K HN -0.031 nan 8.250 nan 0.000 0.448 68 A N 1.027 123.950 122.820 0.173 0.000 2.264 68 A HA 0.458 4.778 4.320 -0.000 0.000 0.304 68 A C -0.547 177.158 177.584 0.201 0.000 1.100 68 A CA -0.061 52.053 52.037 0.127 0.000 0.839 68 A CB 1.102 20.160 19.000 0.096 0.000 1.121 68 A HN 0.129 nan 8.150 nan 0.000 0.496 69 T N 1.815 116.424 114.554 0.091 0.000 3.566 69 T HA 0.367 4.716 4.350 -0.000 0.000 0.330 69 T C -0.633 174.058 174.700 -0.014 0.000 0.877 69 T CA -0.287 61.903 62.100 0.150 0.000 1.030 69 T CB 0.048 68.945 68.868 0.050 0.000 1.033 69 T HN 0.513 nan 8.240 nan 0.000 0.463 70 L N 3.370 124.576 121.223 -0.029 0.000 2.395 70 L HA 0.815 5.155 4.340 -0.000 0.000 0.269 70 L C 0.917 177.805 176.870 0.031 0.000 1.133 70 L CA -0.528 54.216 54.840 -0.159 0.000 0.812 70 L CB 0.779 42.681 42.059 -0.261 0.000 1.125 70 L HN 0.766 nan 8.230 nan 0.000 0.452 71 T N -0.730 113.872 114.554 0.079 0.000 2.718 71 T HA 0.667 5.017 4.350 -0.000 0.000 0.306 71 T C -0.762 174.097 174.700 0.265 0.000 1.485 71 T CA -0.638 61.547 62.100 0.142 0.000 0.997 71 T CB 1.735 70.653 68.868 0.082 0.000 1.504 71 T HN 0.698 nan 8.240 nan 0.000 0.497 72 V N -1.563 118.512 119.914 0.268 0.000 3.188 72 V HA 0.903 5.023 4.120 -0.000 0.000 0.305 72 V C -2.104 174.177 176.094 0.311 0.000 1.232 72 V CA -0.827 61.703 62.300 0.383 0.000 1.043 72 V CB 2.167 34.228 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 0.325 0.000 2.412 73 D HA 0.415 5.054 4.640 -0.000 0.000 0.276 73 D C 0.831 177.200 176.300 0.115 0.000 1.196 73 D CA -0.384 53.731 54.000 0.192 0.000 0.905 73 D CB 1.385 42.304 40.800 0.197 0.000 1.081 73 D HN 0.641 nan 8.370 nan 0.000 0.502 74 K N 0.461 120.968 120.400 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 0.027 0.000 1.050 74 K CA 2.122 58.515 56.287 0.176 0.000 0.929 74 K CB -0.140 32.453 32.500 0.154 0.000 0.715 74 K HN 0.504 nan 8.250 nan 0.000 0.457 75 S N 0.996 116.703 115.700 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 1.773 59.960 58.200 -0.021 0.000 1.051 75 S CB -0.712 62.484 63.200 -0.007 0.000 0.944 75 S HN 0.381 nan 8.310 nan 0.000 0.433 76 S N 1.435 117.083 115.700 -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 0.275 58.396 58.200 -0.131 0.000 0.932 76 S CB -1.148 62.016 63.200 -0.061 0.000 0.777 76 S HN 1.411 nan 8.310 nan 0.000 0.508 77 S N 0.004 115.433 115.700 -0.451 0.000 3.336 77 S HA -0.159 4.311 4.470 -0.000 0.000 0.362 77 S C 0.069 173.861 174.600 -1.347 0.000 0.941 77 S CA 0.646 58.163 58.200 -1.138 0.000 1.297 77 S CB -2.818 59.917 63.200 -0.776 0.000 0.915 77 S HN 1.383 nan 8.310 nan 0.000 0.527 78 T N -1.501 112.488 114.554 -0.941 0.000 2.894 78 T HA 0.754 5.103 4.350 -0.000 0.000 0.309 78 T C -0.538 174.082 174.700 -0.133 0.000 1.208 78 T CA -0.158 61.634 62.100 -0.514 0.000 1.016 78 T CB 1.807 70.439 68.868 -0.393 0.000 1.192 78 T HN 1.730 nan 8.240 nan 0.000 0.491 79 A N 2.278 125.111 122.820 0.022 0.000 2.337 79 A HA 0.860 5.180 4.320 -0.000 0.000 0.331 79 A C -1.751 175.894 177.584 0.102 0.000 1.137 79 A CA -0.749 51.460 52.037 0.286 0.000 0.807 79 A CB 0.877 20.197 19.000 0.533 0.000 1.250 79 A HN 0.800 nan 8.150 nan 0.000 0.468 80 Y N 0.091 120.530 120.300 0.231 0.000 2.442 80 Y HA 0.596 5.146 4.550 -0.000 0.000 0.344 80 Y C -0.018 175.669 175.900 -0.354 0.000 0.976 80 Y CA -0.621 57.491 58.100 0.021 0.000 1.040 80 Y CB 2.217 40.668 38.460 -0.015 0.000 1.228 80 Y HN 0.738 nan 8.280 nan 0.000 0.451 81 M N 3.782 122.993 119.600 -0.648 0.000 2.227 81 M HA 0.429 4.909 4.480 -0.000 0.000 0.335 81 M C -1.390 174.634 176.300 -0.460 0.000 1.053 81 M CA -0.355 54.376 55.300 -0.949 0.000 0.973 81 M CB 1.312 32.872 32.600 -1.734 0.000 1.623 81 M HN 0.704 nan 8.290 nan 0.000 0.434 82 Q N 4.149 123.767 119.800 -0.303 0.000 2.331 82 Q HA 0.546 4.886 4.340 -0.000 0.000 0.267 82 Q C -1.865 174.040 176.000 -0.158 0.000 1.006 82 Q CA -0.618 55.076 55.803 -0.182 0.000 0.818 82 Q CB 2.249 30.922 28.738 -0.109 0.000 1.276 82 Q HN 0.721 nan 8.270 nan 0.000 0.450 83 V N 4.090 123.914 119.914 -0.150 0.000 2.483 83 V HA 0.448 4.568 4.120 -0.000 0.000 0.295 83 V C -0.128 175.937 176.094 -0.048 0.000 1.035 83 V CA -0.876 61.367 62.300 -0.094 0.000 0.896 83 V CB 1.794 33.545 31.823 -0.120 0.000 0.986 83 V HN 0.710 nan 8.190 nan 0.000 0.447 84 N N 1.702 120.392 118.700 -0.016 0.000 2.361 84 N HA 0.314 5.053 4.740 -0.000 0.000 0.302 84 N C -0.087 175.424 175.510 0.002 0.000 1.074 84 N CA -0.365 52.678 53.050 -0.011 0.000 0.850 84 N CB 1.717 40.198 38.487 -0.010 0.000 1.228 84 N HN 0.731 nan 8.380 nan 0.000 0.491 85 S N 0.524 116.224 115.700 0.001 0.000 3.356 85 S HA -0.119 4.351 4.470 -0.000 0.000 0.376 85 S C -2.423 172.188 174.600 0.019 0.000 0.924 85 S CA -0.275 57.930 58.200 0.008 0.000 1.316 85 S CB -1.312 61.891 63.200 0.005 0.000 0.922 85 S HN 0.545 nan 8.310 nan 0.000 0.553 86 P HA 0.314 nan 4.420 nan 0.000 0.270 86 P C 0.504 177.830 177.300 0.045 0.000 1.227 86 P CA 0.055 63.179 63.100 0.039 0.000 0.788 86 P CB 0.641 32.363 31.700 0.036 0.000 0.926 87 T N -3.967 110.623 114.554 0.060 0.000 2.749 87 T HA 0.267 4.616 4.350 -0.000 0.000 0.310 87 T C 1.044 175.787 174.700 0.072 0.000 1.496 87 T CA 0.030 62.164 62.100 0.056 0.000 1.006 87 T CB 0.417 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 -0.072 115.668 115.700 0.066 0.000 2.402 88 S HA -0.193 4.277 4.470 -0.000 0.000 0.233 88 S C 1.530 176.177 174.600 0.079 0.000 1.030 88 S CA 1.526 59.771 58.200 0.075 0.000 1.003 88 S CB -0.812 62.426 63.200 0.063 0.000 0.813 88 S HN 0.759 nan 8.310 nan 0.000 0.477 89 E N 1.227 121.469 120.200 0.070 0.000 2.265 89 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 89 E C 0.724 177.390 176.600 0.110 0.000 0.996 89 E CA 1.106 57.549 56.400 0.072 0.000 0.832 89 E CB -0.218 29.512 29.700 0.050 0.000 0.756 89 E HN 0.620 nan 8.360 nan 0.000 0.491 90 D N -0.266 120.212 120.400 0.131 0.000 2.327 90 D HA 0.010 4.650 4.640 -0.000 0.000 0.205 90 D C 0.270 176.709 176.300 0.230 0.000 0.989 90 D CA 0.173 54.295 54.000 0.203 0.000 0.873 90 D CB 0.112 41.017 40.800 0.175 0.000 0.955 90 D HN -0.125 nan 8.370 nan 0.000 0.515 91 S N 0.613 116.408 115.700 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 58.218 58.200 0.146 0.000 1.079 91 S CB 0.542 63.810 63.200 0.114 0.000 0.877 91 S HN 0.364 nan 8.310 nan 0.000 0.493 92 A N 3.166 126.048 122.820 0.103 0.000 2.410 92 A HA 0.648 4.968 4.320 -0.000 0.000 0.300 92 A C -1.185 176.314 177.584 -0.141 0.000 1.077 92 A CA -0.581 51.415 52.037 -0.069 0.000 0.610 92 A CB 0.552 19.430 19.000 -0.203 0.000 1.371 92 A HN 0.831 nan 8.150 nan 0.000 0.510 93 V N 0.109 119.840 119.914 -0.304 0.000 2.483 93 V HA 0.775 4.895 4.120 -0.000 0.000 0.295 93 V C -1.781 173.975 176.094 -0.563 0.000 1.035 93 V CA -0.522 61.588 62.300 -0.316 0.000 0.896 93 V CB 1.209 32.839 31.823 -0.321 0.000 0.986 93 V HN 0.780 nan 8.190 nan 0.000 0.447 94 Y N 6.301 126.480 120.300 -0.201 0.000 2.328 94 Y HA 0.603 5.153 4.550 -0.000 0.000 0.333 94 Y C -0.668 175.175 175.900 -0.095 0.000 0.958 94 Y CA -0.489 57.586 58.100 -0.040 0.000 1.167 94 Y CB 1.488 40.028 38.460 0.132 0.000 1.151 94 Y HN 0.627 nan 8.280 nan 0.000 0.470 95 Y N 2.057 122.494 120.300 0.229 0.000 2.342 95 Y HA 0.518 5.068 4.550 -0.000 0.000 0.334 95 Y C 0.386 176.180 175.900 -0.176 0.000 1.067 95 Y CA -1.356 56.810 58.100 0.111 0.000 1.128 95 Y CB 1.074 39.716 38.460 0.302 0.000 1.200 95 Y HN 0.666 nan 8.280 nan 0.000 0.464 96 c N 0.827 119.237 118.600 -0.317 0.000 2.358 96 c HA 0.953 5.523 4.570 -0.000 0.000 0.342 96 c C 0.219 174.040 174.090 -0.448 0.000 1.234 96 c CA -0.470 55.309 56.329 -0.915 0.000 1.969 96 c CB 0.249 41.932 42.510 -1.379 0.000 2.346 96 c HN 0.978 nan 8.230 nan 0.000 0.525 97 T N 0.657 114.950 114.554 -0.434 0.000 2.883 97 T HA 0.755 5.105 4.350 -0.000 0.000 0.296 97 T C -1.018 173.561 174.700 -0.202 0.000 1.117 97 T CA -0.591 61.301 62.100 -0.347 0.000 1.006 97 T CB 1.877 70.440 68.868 -0.508 0.000 1.191 97 T HN 1.093 nan 8.240 nan 0.000 0.508 98 R N 0.251 120.662 120.500 -0.148 0.000 2.621 98 R HA 0.632 4.972 4.340 -0.000 0.000 0.284 98 R C 0.243 176.532 176.300 -0.018 0.000 0.998 98 R CA -0.305 55.729 56.100 -0.110 0.000 0.895 98 R CB 1.833 31.928 30.300 -0.341 0.000 1.195 98 R HN 1.057 nan 8.270 nan 0.000 0.450 99 G N 1.038 109.871 108.800 0.056 0.000 2.630 99 G HA2 0.716 4.675 3.960 -0.000 0.000 0.223 99 G HA3 0.716 4.675 3.960 -0.000 0.000 0.223 99 G C -0.926 173.986 174.900 0.020 0.000 1.434 99 G CA 0.254 45.385 45.100 0.053 0.000 1.057 99 G HN 0.783 nan 8.290 nan 0.000 0.570 100 A N -2.083 120.718 122.820 -0.031 0.000 2.456 100 A HA 0.608 4.927 4.320 -0.000 0.000 0.294 100 A C -0.275 177.277 177.584 -0.052 0.000 1.057 100 A CA -0.485 51.561 52.037 0.015 0.000 0.623 100 A CB 0.245 19.303 19.000 0.096 0.000 1.338 100 A HN 1.010 nan 8.150 nan 0.000 0.464 101 R N 1.523 122.022 120.500 -0.001 0.000 3.924 101 R HA 0.063 4.403 4.340 -0.000 0.000 0.279 101 R C -0.333 175.909 176.300 -0.097 0.000 0.562 101 R CA 1.981 58.058 56.100 -0.039 0.000 1.007 101 R CB -1.654 28.643 30.300 -0.005 0.000 0.920 101 R HN 0.656 nan 8.270 nan 0.000 0.332 102 D N 1.308 121.606 120.400 -0.170 0.000 3.044 102 D HA -0.156 4.484 4.640 -0.000 0.000 0.206 102 D C -0.595 175.547 176.300 -0.263 0.000 1.053 102 D CA 1.582 55.464 54.000 -0.197 0.000 0.990 102 D CB -1.090 39.642 40.800 -0.113 0.000 1.078 102 D HN 0.732 nan 8.370 nan 0.000 0.433 103 T N -3.567 110.759 114.554 -0.380 0.000 2.661 103 T HA 0.585 4.935 4.350 -0.000 0.000 0.305 103 T C -1.164 173.178 174.700 -0.596 0.000 1.441 103 T CA -1.035 60.812 62.100 -0.423 0.000 0.999 103 T CB 1.675 70.468 68.868 -0.125 0.000 1.650 103 T HN 0.128 nan 8.240 nan 0.000 0.489 104 W N -0.610 120.590 121.300 -0.167 0.000 2.736 104 W HA 0.686 5.345 4.660 -0.000 0.000 0.355 104 W C -0.344 176.024 176.519 -0.253 0.000 1.102 104 W CA -1.197 55.888 57.345 -0.434 0.000 1.164 104 W CB 0.624 29.569 29.460 -0.858 0.000 1.422 104 W HN 0.862 nan 8.180 nan 0.000 0.572 105 F N -0.180 119.853 119.950 0.138 0.000 3.091 105 F HA -0.346 4.181 4.527 -0.000 0.000 0.288 105 F C 1.216 177.073 175.800 0.094 0.000 0.907 105 F CA 0.197 58.154 58.000 -0.072 0.000 1.028 105 F CB -1.618 37.415 39.000 0.055 0.000 1.022 105 F HN 0.485 nan 8.300 nan 0.000 0.665 106 A N -1.601 121.323 122.820 0.174 0.000 1.975 106 A HA 0.169 4.489 4.320 -0.000 0.000 0.215 106 A C 0.320 177.856 177.584 -0.081 0.000 1.170 106 A CA 1.073 53.135 52.037 0.042 0.000 0.656 106 A CB 0.051 19.039 19.000 -0.020 0.000 0.821 106 A HN 0.447 nan 8.150 nan 0.000 0.449 107 Y N -2.569 117.759 120.300 0.047 0.000 2.446 107 Y HA 0.502 5.052 4.550 -0.000 0.000 0.345 107 Y C -0.925 175.000 175.900 0.041 0.000 0.984 107 Y CA -0.924 57.221 58.100 0.074 0.000 1.058 107 Y CB 1.370 39.782 38.460 -0.080 0.000 1.220 107 Y HN 0.269 nan 8.280 nan 0.000 0.455 108 W N 0.944 122.304 121.300 0.099 0.000 2.736 108 W HA 0.664 5.324 4.660 -0.000 0.000 0.335 108 W C 0.270 176.833 176.519 0.073 0.000 1.059 108 W CA -1.161 56.214 57.345 0.050 0.000 1.226 108 W CB 1.597 31.022 29.460 -0.058 0.000 1.416 108 W HN 0.682 nan 8.180 nan 0.000 0.505 109 G N 0.733 109.710 108.800 0.295 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 0.631 175.719 174.900 0.313 0.000 1.205 109 G CA -0.347 44.875 45.100 0.202 0.000 0.884 109 G HN 0.646 nan 8.290 nan 0.000 0.549 110 Q N -0.183 119.731 119.800 0.190 0.000 2.135 110 Q HA 0.108 4.448 4.340 -0.000 0.000 0.204 110 Q C 1.069 177.188 176.000 0.198 0.000 0.981 110 Q CA 1.337 57.243 55.803 0.172 0.000 0.856 110 Q CB -0.338 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 -0.202 108.650 108.800 0.087 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 -0.819 173.994 174.900 -0.144 0.000 1.170 111 G CA -0.247 44.691 45.100 -0.270 0.000 0.775 111 G HN 0.153 nan 8.290 nan 0.000 0.630 112 T N 2.057 116.555 114.554 -0.095 0.000 2.823 112 T HA 0.566 4.916 4.350 -0.000 0.000 0.279 112 T C -0.076 174.634 174.700 0.016 0.000 0.998 112 T CA -0.446 61.655 62.100 0.001 0.000 0.994 112 T CB 1.624 70.540 68.868 0.080 0.000 0.960 112 T HN 1.013 nan 8.240 nan 0.000 0.448 113 L N 6.192 127.411 121.223 -0.008 0.000 2.255 113 L HA 0.575 4.915 4.340 -0.000 0.000 0.289 113 L C -0.267 176.624 176.870 0.035 0.000 1.046 113 L CA -0.631 54.207 54.840 -0.003 0.000 0.816 113 L CB 0.324 42.352 42.059 -0.053 0.000 1.197 113 L HN 0.496 nan 8.230 nan 0.000 0.427 114 V N 2.096 122.079 119.914 0.115 0.000 2.481 114 V HA 0.754 4.874 4.120 -0.000 0.000 0.286 114 V C -0.015 176.131 176.094 0.086 0.000 1.042 114 V CA -0.155 62.209 62.300 0.108 0.000 0.928 114 V CB 1.230 33.154 31.823 0.168 0.000 0.986 114 V HN 0.802 nan 8.190 nan 0.000 0.462 115 T N 4.896 119.483 114.554 0.054 0.000 2.840 115 T HA 0.557 4.906 4.350 -0.000 0.000 0.287 115 T C -0.304 174.455 174.700 0.099 0.000 0.991 115 T CA -0.421 61.718 62.100 0.065 0.000 0.964 115 T CB 1.298 70.157 68.868 -0.015 0.000 0.954 115 T HN 1.185 nan 8.240 nan 0.000 0.438 116 V N 1.268 121.254 119.914 0.119 0.000 2.333 116 V HA 0.912 5.032 4.120 -0.000 0.000 0.274 116 V C 0.033 176.210 176.094 0.138 0.000 1.028 116 V CA -0.442 61.925 62.300 0.112 0.000 0.851 116 V CB 0.682 32.561 31.823 0.093 0.000 1.000 116 V HN 0.839 nan 8.190 nan 0.000 0.456 117 S N 2.513 118.305 115.700 0.153 0.000 2.578 117 S HA 0.519 4.989 4.470 -0.000 0.000 0.272 117 S C 0.412 175.085 174.600 0.121 0.000 1.145 117 S CA 0.046 58.340 58.200 0.158 0.000 0.835 117 S CB 2.055 65.422 63.200 0.279 0.000 1.104 117 S HN 1.371 nan 8.310 nan 0.000 0.458 118 V N 1.258 121.208 119.914 0.060 0.000 2.878 118 V HA 0.468 4.588 4.120 -0.000 0.000 0.250 118 V C 1.314 177.409 176.094 0.001 0.000 1.075 118 V CA 0.792 63.109 62.300 0.029 0.000 1.096 118 V CB -1.541 30.282 31.823 0.002 0.000 0.724 118 V HN 1.046 nan 8.190 nan 0.000 0.467 119 A N 1.702 124.482 122.820 -0.067 0.000 2.587 119 A HA 0.183 4.503 4.320 -0.000 0.000 0.233 119 A C 0.566 178.102 177.584 -0.081 0.000 1.049 119 A CA 0.402 52.280 52.037 -0.265 0.000 0.754 119 A CB -0.073 18.430 19.000 -0.828 0.000 0.977 119 A HN 0.428 nan 8.150 nan 0.000 0.509 120 K N 1.521 121.866 120.400 -0.093 0.000 2.172 120 K HA 0.276 4.596 4.320 -0.000 0.000 0.276 120 K C 0.475 177.214 176.600 0.231 0.000 1.013 120 K CA -0.122 56.210 56.287 0.075 0.000 0.913 120 K CB 1.317 33.838 32.500 0.035 0.000 1.055 120 K HN 0.809 nan 8.250 nan 0.000 0.461 121 T N 1.081 115.830 114.554 0.325 0.000 2.853 121 T HA 0.120 4.470 4.350 -0.000 0.000 0.298 121 T C -0.057 174.816 174.700 0.288 0.000 0.978 121 T CA -0.039 62.303 62.100 0.403 0.000 1.152 121 T CB -0.176 68.851 68.868 0.265 0.000 0.914 121 T HN 0.646 nan 8.240 nan 0.000 0.539 122 T N 4.128 118.876 114.554 0.324 0.000 2.886 122 T HA 0.668 5.018 4.350 -0.000 0.000 0.292 122 T C -3.060 171.740 174.700 0.168 0.000 1.012 122 T CA -1.892 60.329 62.100 0.202 0.000 0.982 122 T CB 2.079 71.030 68.868 0.139 0.000 1.018 122 T HN 0.482 nan 8.240 nan 0.000 0.451 123 P HA 0.334 nan 4.420 nan 0.000 0.272 123 P C -2.602 174.659 177.300 -0.065 0.000 1.230 123 P CA -1.435 61.659 63.100 -0.010 0.000 0.788 123 P CB -0.059 31.666 31.700 0.043 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 -0.305 62.700 63.100 -0.159 0.000 0.811 124 P CB 0.728 32.193 31.700 -0.391 0.000 1.063 125 S N 0.210 115.753 115.700 -0.262 0.000 2.498 125 S HA 0.344 4.814 4.470 -0.000 0.000 0.317 125 S C -0.441 173.708 174.600 -0.752 0.000 1.090 125 S CA -0.665 57.242 58.200 -0.488 0.000 1.089 125 S CB 0.908 63.785 63.200 -0.537 0.000 0.997 125 S HN 0.422 nan 8.310 nan 0.000 0.470 126 V N 5.401 124.944 119.914 -0.620 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 0.118 31.781 31.823 -0.265 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 0.645 5.172 4.527 -0.000 0.000 0.346 127 F C -1.945 173.868 175.800 0.022 0.000 1.120 127 F CA -3.108 54.899 58.000 0.013 0.000 1.033 127 F CB 1.536 40.548 39.000 0.019 0.000 1.126 127 F HN 0.390 nan 8.300 nan 0.000 0.462 128 P HA 0.237 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 -0.155 63.038 63.100 0.155 0.000 0.786 128 P CB 1.513 33.297 31.700 0.139 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 0.369 177.263 176.870 0.040 0.000 0.995 129 L CA -0.748 54.144 54.840 0.085 0.000 0.864 129 L CB 1.467 43.571 42.059 0.074 0.000 1.216 129 L HN 0.373 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 0.949 5.268 4.320 -0.000 0.000 0.332 130 A C -2.549 175.071 177.584 0.059 0.000 1.131 130 A CA -1.592 50.476 52.037 0.052 0.000 0.844 130 A CB 0.695 19.815 19.000 0.200 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 0.462 177.820 177.300 0.096 0.000 1.227 131 P CA 0.185 63.329 63.100 0.074 0.000 0.781 131 P CB 0.708 32.468 31.700 0.099 0.000 0.906 132 G N 1.018 109.854 108.800 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 1.243 176.176 174.900 0.056 0.000 1.225 132 G CA 0.081 45.213 45.100 0.052 0.000 0.849 132 G HN 0.520 nan 8.290 nan 0.000 0.581 133 S N 0.505 116.232 115.700 0.044 0.000 2.368 133 S HA -0.044 4.426 4.470 -0.000 0.000 0.225 133 S C 1.995 176.611 174.600 0.028 0.000 1.030 133 S CA 1.133 59.354 58.200 0.035 0.000 0.999 133 S CB -0.303 62.911 63.200 0.024 0.000 0.844 133 S HN 1.253 nan 8.310 nan 0.000 0.459 134 A N 1.599 124.433 122.820 0.024 0.000 2.711 134 A HA 0.670 4.990 4.320 -0.000 0.000 0.242 134 A C 0.544 178.140 177.584 0.021 0.000 1.607 134 A CA 0.183 52.231 52.037 0.018 0.000 1.370 134 A CB -1.445 17.563 19.000 0.013 0.000 0.934 134 A HN 0.850 nan 8.150 nan 0.000 0.628 135 A N -0.051 122.786 122.820 0.028 0.000 2.401 135 A HA 0.716 5.036 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 0.696 120.512 119.800 0.027 0.000 2.345 136 Q HA 0.461 4.801 4.340 -0.000 0.000 0.268 136 Q C -0.529 175.487 176.000 0.027 0.000 1.054 136 Q CA -0.708 55.109 55.803 0.024 0.000 0.835 136 Q CB 1.956 30.703 28.738 0.016 0.000 1.339 136 Q HN 0.843 nan 8.270 nan 0.000 0.447 137 T N 1.902 116.472 114.554 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 -0.322 118.392 118.700 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 -0.435 115.269 115.700 0.006 0.000 2.395 139 S HA 0.122 4.592 4.470 -0.000 0.000 0.225 139 S C 0.753 175.357 174.600 0.006 0.000 1.027 139 S CA 1.136 59.340 58.200 0.006 0.000 0.965 139 S CB 0.096 63.297 63.200 0.001 0.000 0.812 139 S HN 0.447 nan 8.310 nan 0.000 0.482 140 M N 0.626 120.225 119.600 -0.002 0.000 2.821 140 M HA 0.654 5.134 4.480 -0.000 0.000 0.304 140 M C -1.265 175.030 176.300 -0.010 0.000 1.233 140 M CA -0.764 54.529 55.300 -0.012 0.000 0.851 140 M CB 2.204 34.784 32.600 -0.034 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 -0.143 0.000 1.077 141 V CA -0.144 62.133 62.300 -0.039 0.000 0.910 141 V CB 2.176 34.031 31.823 0.053 0.000 1.008 141 V HN 0.968 nan 8.190 nan 0.000 0.424 142 T N 5.726 120.178 114.554 -0.170 0.000 2.824 142 T HA 0.758 5.107 4.350 -0.000 0.000 0.282 142 T C -0.359 174.159 174.700 -0.303 0.000 0.993 142 T CA -0.563 61.389 62.100 -0.248 0.000 0.967 142 T CB 1.360 70.114 68.868 -0.191 0.000 0.960 142 T HN 0.621 nan 8.240 nan 0.000 0.441 143 L N 2.331 123.300 121.223 -0.424 0.000 2.818 143 L HA 0.994 5.334 4.340 -0.000 0.000 0.230 143 L C 0.965 177.669 176.870 -0.276 0.000 2.013 143 L CA -1.055 53.540 54.840 -0.408 0.000 2.420 143 L CB 0.351 42.047 42.059 -0.605 0.000 2.612 143 L HN 1.144 nan 8.230 nan 0.000 0.595 144 G N -0.805 107.926 108.800 -0.116 0.000 2.375 144 G HA2 0.248 4.208 3.960 -0.000 0.000 0.663 144 G HA3 0.248 4.208 3.960 -0.000 0.000 0.663 144 G C -1.281 173.848 174.900 0.382 0.000 1.391 144 G CA -0.550 44.707 45.100 0.261 0.000 0.949 144 G HN 1.006 nan 8.290 nan 0.000 0.646 145 C N -0.394 119.149 119.300 0.406 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 0.129 0.000 1.349 145 C CA -0.830 58.303 59.018 0.192 0.000 1.518 145 C CB 1.078 28.868 27.740 0.084 0.000 1.934 145 C HN 1.986 nan 8.230 nan 0.000 0.462 146 L N 0.595 121.876 121.223 0.097 0.000 2.365 146 L HA 0.943 5.283 4.340 -0.000 0.000 0.273 146 L C -1.163 175.705 176.870 -0.004 0.000 1.000 146 L CA -0.565 54.321 54.840 0.077 0.000 0.819 146 L CB 1.891 44.020 42.059 0.116 0.000 1.284 146 L HN 0.627 nan 8.230 nan 0.000 0.418 147 V N 3.771 123.674 119.914 -0.017 0.000 2.350 147 V HA 0.461 4.581 4.120 -0.000 0.000 0.276 147 V C 0.040 176.160 176.094 0.044 0.000 1.028 147 V CA -0.350 61.895 62.300 -0.091 0.000 0.860 147 V CB 1.098 32.820 31.823 -0.168 0.000 0.990 147 V HN 0.826 nan 8.190 nan 0.000 0.453 148 K N 3.065 123.458 120.400 -0.013 0.000 2.328 148 K HA 0.637 4.957 4.320 -0.000 0.000 0.246 148 K C 0.660 177.345 176.600 0.141 0.000 0.955 148 K CA -0.072 56.280 56.287 0.109 0.000 0.817 148 K CB 1.835 34.403 32.500 0.114 0.000 1.208 148 K HN 0.908 nan 8.250 nan 0.000 0.432 149 G N 2.997 111.887 108.800 0.151 0.000 2.371 149 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.299 149 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.299 149 G C -0.735 174.246 174.900 0.134 0.000 1.014 149 G CA 1.284 46.442 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 -0.527 175.534 175.900 0.267 0.000 1.051 150 Y CA -3.448 54.650 58.100 -0.004 0.000 1.121 150 Y CB 1.461 39.740 38.460 -0.301 0.000 1.299 150 Y HN 0.486 nan 8.280 nan 0.000 0.498 151 F N 2.457 122.480 119.950 0.122 0.000 2.690 151 F HA 0.604 5.131 4.527 -0.000 0.000 0.311 151 F C -3.096 172.925 175.800 0.368 0.000 1.111 151 F CA -1.784 56.343 58.000 0.211 0.000 1.003 151 F CB 2.247 41.319 39.000 0.119 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 -0.990 176.146 177.300 -0.272 0.000 1.298 152 P CA -0.241 62.270 63.100 -0.980 0.000 0.771 152 P CB 1.214 32.247 31.700 -1.112 0.000 1.389 153 E N 0.348 120.236 120.200 -0.519 0.000 2.390 153 E HA 0.231 4.581 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 -0.963 55.210 56.400 -0.378 0.000 0.905 153 E CB -0.004 29.354 29.700 -0.570 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 -1.050 176.281 177.300 0.053 0.000 1.292 154 P CA -0.657 62.426 63.100 -0.028 0.000 0.861 154 P CB 1.797 33.459 31.700 -0.063 0.000 1.337 155 V N -0.393 119.522 119.914 0.002 0.000 2.808 155 V HA 0.509 4.629 4.120 -0.000 0.000 0.308 155 V C -0.383 175.661 176.094 -0.083 0.000 1.099 155 V CA -0.339 61.911 62.300 -0.085 0.000 0.920 155 V CB 2.217 33.825 31.823 -0.359 0.000 1.014 155 V HN 0.905 nan 8.190 nan 0.000 0.425 156 T N 2.766 117.267 114.554 -0.089 0.000 2.829 156 T HA 0.822 5.172 4.350 -0.000 0.000 0.280 156 T C -0.825 173.813 174.700 -0.104 0.000 0.999 156 T CA -0.451 61.605 62.100 -0.074 0.000 0.983 156 T CB 1.560 70.392 68.868 -0.060 0.000 0.968 156 T HN 1.321 nan 8.240 nan 0.000 0.446 157 V N 1.100 120.957 119.914 -0.096 0.000 2.789 157 V HA 0.983 5.103 4.120 -0.000 0.000 0.311 157 V C -0.544 175.468 176.094 -0.138 0.000 1.073 157 V CA -0.332 61.873 62.300 -0.160 0.000 0.921 157 V CB 1.673 33.386 31.823 -0.183 0.000 1.009 157 V HN 1.414 nan 8.190 nan 0.000 0.426 158 T N 0.715 115.135 114.554 -0.224 0.000 2.883 158 T HA 0.714 5.064 4.350 -0.000 0.000 0.301 158 T C -1.481 173.059 174.700 -0.267 0.000 1.158 158 T CA -0.458 61.570 62.100 -0.121 0.000 1.007 158 T CB 1.719 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 1.209 122.504 121.300 -0.008 0.000 2.429 159 W HA 0.582 5.242 4.660 -0.000 0.000 0.314 159 W C 0.184 176.701 176.519 -0.004 0.000 1.062 159 W CA -0.235 57.103 57.345 -0.010 0.000 1.211 159 W CB 0.732 30.181 29.460 -0.018 0.000 1.305 159 W HN 0.805 nan 8.180 nan 0.000 0.476 160 N N 2.135 120.953 118.700 0.197 0.000 2.714 160 N HA -0.232 4.508 4.740 -0.000 0.000 0.253 160 N C 0.083 175.640 175.510 0.078 0.000 1.024 160 N CA 1.544 54.671 53.050 0.129 0.000 0.726 160 N CB -1.623 36.952 38.487 0.146 0.000 0.908 160 N HN 0.559 nan 8.380 nan 0.000 0.542 161 S N -2.616 113.105 115.700 0.035 0.000 3.521 161 S HA -0.156 4.314 4.470 -0.000 0.000 0.362 161 S C 1.474 176.092 174.600 0.031 0.000 1.044 161 S CA 1.865 60.074 58.200 0.015 0.000 1.091 161 S CB -1.622 61.587 63.200 0.014 0.000 0.908 161 S HN 1.609 nan 8.310 nan 0.000 0.473 162 G N -0.669 108.163 108.800 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 0.693 45.829 45.100 0.059 0.000 0.621 162 G HN 0.874 nan 8.290 nan 0.000 0.519 163 S N 0.001 115.743 115.700 0.069 0.000 2.365 163 S HA 0.033 4.502 4.470 -0.000 0.000 0.225 163 S C 1.220 175.860 174.600 0.066 0.000 1.039 163 S CA 0.937 59.173 58.200 0.061 0.000 1.033 163 S CB -0.136 63.101 63.200 0.062 0.000 0.887 163 S HN 0.490 nan 8.310 nan 0.000 0.447 164 L N 2.406 123.687 121.223 0.098 0.000 2.283 164 L HA 0.199 4.538 4.340 -0.000 0.000 0.287 164 L C 0.863 177.790 176.870 0.095 0.000 1.073 164 L CA -0.303 54.586 54.840 0.083 0.000 0.822 164 L CB 0.887 43.003 42.059 0.095 0.000 1.186 164 L HN 0.308 nan 8.230 nan 0.000 0.436 165 S N -0.860 114.873 115.700 0.054 0.000 2.663 165 S HA 0.058 4.527 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 -0.313 57.920 58.200 0.056 0.000 0.955 165 S CB 0.449 63.675 63.200 0.043 0.000 0.901 165 S HN 0.537 nan 8.310 nan 0.000 0.505 166 S N 1.151 116.857 115.700 0.011 0.000 2.489 166 S HA 0.651 5.120 4.470 -0.000 0.000 0.277 166 S C 1.058 175.640 174.600 -0.030 0.000 1.230 166 S CA 0.041 58.241 58.200 0.000 0.000 1.053 166 S CB 0.646 63.843 63.200 -0.005 0.000 0.955 166 S HN 1.521 nan 8.310 nan 0.000 0.488 167 G N 1.059 109.849 108.800 -0.016 0.000 2.157 167 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.239 167 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.239 167 G C 0.013 174.815 174.900 -0.164 0.000 0.982 167 G CA -0.135 44.908 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 -0.095 176.160 176.094 0.267 0.000 1.041 168 V CA -1.110 61.189 62.300 -0.002 0.000 0.926 168 V CB 1.463 33.336 31.823 0.083 0.000 0.992 168 V HN 0.342 nan 8.190 nan 0.000 0.457 169 H N 1.865 120.950 119.070 0.025 0.000 3.013 169 H HA 0.488 5.044 4.556 -0.000 0.000 0.326 169 H C -0.808 174.557 175.328 0.061 0.000 0.973 169 H CA -0.659 55.362 56.048 -0.045 0.000 1.369 169 H CB 2.090 31.810 29.762 -0.071 0.000 1.598 169 H HN 0.787 nan 8.280 nan 0.000 0.518 170 T N 4.356 118.958 114.554 0.080 0.000 2.794 170 T HA 0.283 4.632 4.350 -0.000 0.000 0.280 170 T C -0.165 174.542 174.700 0.011 0.000 0.987 170 T CA -0.517 61.692 62.100 0.181 0.000 0.993 170 T CB 0.545 69.497 68.868 0.140 0.000 0.939 170 T HN 0.233 nan 8.240 nan 0.000 0.449 171 F N 4.208 124.218 119.950 0.100 0.000 2.397 171 F HA 0.397 4.924 4.527 -0.000 0.000 0.331 171 F C -1.523 174.324 175.800 0.077 0.000 1.090 171 F CA -2.528 55.520 58.000 0.080 0.000 1.065 171 F CB 0.779 39.831 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 -0.623 176.796 177.300 0.198 0.000 1.193 172 P CA -0.131 63.057 63.100 0.147 0.000 0.763 172 P CB 0.606 32.367 31.700 0.102 0.000 0.810 173 A N 3.705 126.644 122.820 0.197 0.000 2.429 173 A HA 0.400 4.720 4.320 -0.000 0.000 0.242 173 A C 0.400 178.138 177.584 0.257 0.000 1.088 173 A CA -0.101 52.091 52.037 0.257 0.000 0.784 173 A CB -0.007 19.176 19.000 0.305 0.000 1.038 173 A HN 0.522 nan 8.150 nan 0.000 0.501 174 V N -0.314 119.748 119.914 0.247 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 61.336 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 0.892 nan 8.190 nan 0.000 0.428 175 L N 3.892 125.058 121.223 -0.095 0.000 2.261 175 L HA 0.561 4.901 4.340 -0.000 0.000 0.289 175 L C -0.366 176.368 176.870 -0.226 0.000 1.059 175 L CA 0.120 54.723 54.840 -0.395 0.000 0.816 175 L CB 1.108 42.862 42.059 -0.508 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 -0.209 0.000 2.368 176 Q HA 0.180 4.519 4.340 -0.000 0.000 0.256 176 Q C 0.191 176.100 176.000 -0.152 0.000 0.980 176 Q CA 0.193 55.920 55.803 -0.127 0.000 0.887 176 Q CB 0.945 29.640 28.738 -0.071 0.000 1.221 176 Q HN 0.687 nan 8.270 nan 0.000 0.458 177 S N 5.220 120.840 115.700 -0.133 0.000 3.245 177 S HA -0.215 4.254 4.470 -0.000 0.000 0.306 177 S C -0.476 174.010 174.600 -0.190 0.000 0.878 177 S CA 0.990 59.109 58.200 -0.135 0.000 1.354 177 S CB -1.257 61.886 63.200 -0.096 0.000 0.969 177 S HN 0.862 nan 8.310 nan 0.000 0.493 178 D N -0.276 119.968 120.400 -0.259 0.000 3.012 178 D HA -0.184 4.456 4.640 -0.000 0.000 0.222 178 D C -0.351 175.717 176.300 -0.387 0.000 1.167 178 D CA 1.616 55.383 54.000 -0.390 0.000 0.854 178 D CB -1.170 39.386 40.800 -0.406 0.000 1.107 178 D HN 0.646 nan 8.370 nan 0.000 0.421 179 L N 0.467 121.514 121.223 -0.292 0.000 2.528 179 L HA 0.310 4.649 4.340 -0.000 0.000 0.267 179 L C -0.193 176.519 176.870 -0.264 0.000 0.961 179 L CA -0.882 53.848 54.840 -0.183 0.000 0.866 179 L CB 1.256 43.254 42.059 -0.101 0.000 1.248 179 L HN -0.168 nan 8.230 nan 0.000 0.404 180 Y N 1.283 121.392 120.300 -0.318 0.000 2.299 180 Y HA 0.480 5.030 4.550 -0.000 0.000 0.335 180 Y C 0.900 176.605 175.900 -0.324 0.000 1.287 180 Y CA 0.146 57.986 58.100 -0.434 0.000 1.424 180 Y CB 1.532 39.523 38.460 -0.782 0.000 1.326 180 Y HN 0.481 nan 8.280 nan 0.000 0.567 181 T N 2.697 117.355 114.554 0.173 0.000 3.435 181 T HA 0.565 4.915 4.350 -0.000 0.000 0.344 181 T C -1.796 173.075 174.700 0.284 0.000 1.211 181 T CA -0.781 61.490 62.100 0.286 0.000 1.104 181 T CB 0.205 69.166 68.868 0.155 0.000 1.196 181 T HN 0.666 nan 8.240 nan 0.000 0.471 182 L N 1.703 123.103 121.223 0.296 0.000 2.397 182 L HA 1.069 5.409 4.340 -0.000 0.000 0.251 182 L C -0.739 176.228 176.870 0.162 0.000 1.064 182 L CA -0.805 54.170 54.840 0.225 0.000 0.859 182 L CB 1.710 43.917 42.059 0.248 0.000 1.468 182 L HN 0.799 nan 8.230 nan 0.000 0.411 183 S N -0.597 115.208 115.700 0.175 0.000 2.546 183 S HA 0.865 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 -0.414 57.876 58.200 0.151 0.000 0.887 183 S CB 1.380 64.600 63.200 0.034 0.000 1.094 183 S HN 1.104 nan 8.310 nan 0.000 0.474 184 S N 1.070 116.952 115.700 0.304 0.000 2.538 184 S HA 0.814 5.284 4.470 -0.000 0.000 0.288 184 S C -0.567 174.319 174.600 0.477 0.000 1.108 184 S CA -0.334 58.138 58.200 0.453 0.000 0.971 184 S CB 1.308 64.772 63.200 0.439 0.000 1.041 184 S HN 1.397 nan 8.310 nan 0.000 0.483 185 S N 2.814 118.732 115.700 0.363 0.000 2.648 185 S HA 0.938 5.408 4.470 -0.000 0.000 0.305 185 S C -0.512 173.925 174.600 -0.270 0.000 1.094 185 S CA -0.567 57.669 58.200 0.061 0.000 0.983 185 S CB 1.255 64.478 63.200 0.038 0.000 1.101 185 S HN 0.833 nan 8.310 nan 0.000 0.514 186 V N -0.266 119.295 119.914 -0.589 0.000 3.119 186 V HA 0.889 5.009 4.120 -0.000 0.000 0.311 186 V C -0.552 175.245 176.094 -0.494 0.000 1.259 186 V CA -0.902 60.960 62.300 -0.730 0.000 1.067 186 V CB 1.566 32.658 31.823 -1.218 0.000 1.123 186 V HN 1.093 nan 8.190 nan 0.000 0.463 187 T N 0.836 115.145 114.554 -0.408 0.000 3.291 187 T HA 0.656 5.006 4.350 -0.000 0.000 0.344 187 T C -0.977 173.594 174.700 -0.216 0.000 1.293 187 T CA -0.330 61.599 62.100 -0.284 0.000 1.108 187 T CB 1.610 70.338 68.868 -0.234 0.000 1.231 187 T HN 1.486 nan 8.240 nan 0.000 0.474 188 V N -0.062 119.756 119.914 -0.160 0.000 3.226 188 V HA 0.867 4.987 4.120 -0.000 0.000 0.304 188 V C -3.299 172.776 176.094 -0.031 0.000 1.336 188 V CA -3.141 59.106 62.300 -0.088 0.000 1.066 188 V CB 1.768 33.546 31.823 -0.075 0.000 1.087 188 V HN 0.544 nan 8.190 nan 0.000 0.451 189 P HA 0.260 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 0.476 63.588 63.100 0.019 0.000 0.763 189 P CB 0.939 32.651 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 -0.763 62.473 63.200 0.060 0.000 0.792 190 S HN 0.672 nan 8.310 nan 0.000 0.488 191 S N 2.642 118.376 115.700 0.057 0.000 2.349 191 S HA -0.210 4.259 4.470 -0.000 0.000 0.216 191 S C 2.251 176.886 174.600 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 61.409 63.200 0.028 0.000 0.968 191 S HN 0.691 nan 8.310 nan 0.000 0.426 192 T N -3.004 111.595 114.554 0.076 0.000 2.792 192 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 192 T C 0.199 175.009 174.700 0.183 0.000 1.059 192 T CA 1.184 63.346 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 2.002 123.295 121.300 -0.011 0.000 2.915 193 W HA 0.534 5.194 4.660 0.000 0.000 0.337 193 W C -2.552 173.965 176.519 -0.004 0.000 1.102 193 W CA -2.517 54.824 57.345 -0.006 0.000 1.224 193 W CB 2.062 31.513 29.460 -0.014 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 0.910 177.965 177.300 -0.408 0.000 1.494 194 P CA 0.512 62.894 63.100 -1.197 0.000 0.961 194 P CB 0.212 30.969 31.700 -1.572 0.000 1.493 195 S N -0.571 115.007 115.700 -0.203 0.000 2.365 195 S HA -0.157 4.313 4.470 -0.000 0.000 0.225 195 S C 0.940 175.516 174.600 -0.040 0.000 1.039 195 S CA 0.914 59.056 58.200 -0.096 0.000 1.033 195 S CB -0.746 62.428 63.200 -0.044 0.000 0.887 195 S HN 0.289 nan 8.310 nan 0.000 0.447 196 E N 0.298 120.511 120.200 0.022 0.000 2.267 196 E HA 0.487 4.837 4.350 -0.000 0.000 0.258 196 E C -0.493 176.191 176.600 0.140 0.000 1.074 196 E CA -0.492 55.952 56.400 0.074 0.000 0.915 196 E CB 1.146 30.904 29.700 0.097 0.000 1.186 196 E HN 0.225 nan 8.360 nan 0.000 0.439 197 T N -0.084 114.563 114.554 0.156 0.000 2.859 197 T HA 0.478 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 -0.600 61.630 62.100 0.216 0.000 1.025 197 T CB 0.797 69.749 68.868 0.141 0.000 0.977 197 T HN 0.124 nan 8.240 nan 0.000 0.458 198 V N 3.741 123.846 119.914 0.318 0.000 2.735 198 V HA 0.839 4.959 4.120 -0.000 0.000 0.310 198 V C -0.031 176.228 176.094 0.275 0.000 1.061 198 V CA -0.633 61.817 62.300 0.251 0.000 0.913 198 V CB 2.145 34.033 31.823 0.109 0.000 1.005 198 V HN 1.108 nan 8.190 nan 0.000 0.428 199 T N 3.218 117.950 114.554 0.297 0.000 3.097 199 T HA 0.389 4.738 4.350 -0.000 0.000 0.332 199 T C -0.692 174.023 174.700 0.024 0.000 1.269 199 T CA -0.469 61.741 62.100 0.183 0.000 1.076 199 T CB 0.879 69.805 68.868 0.095 0.000 1.209 199 T HN 1.127 nan 8.240 nan 0.000 0.474 200 C N 4.649 123.724 119.300 -0.376 0.000 2.350 200 C HA 0.769 5.228 4.460 -0.000 0.000 0.348 200 C C 0.047 174.742 174.990 -0.492 0.000 1.260 200 C CA -0.976 57.468 59.018 -0.957 0.000 1.966 200 C CB -0.312 26.416 27.740 -1.687 0.000 2.380 200 C HN 0.827 nan 8.230 nan 0.000 0.535 201 N N 2.848 121.294 118.700 -0.422 0.000 2.558 201 N HA 0.352 5.092 4.740 -0.000 0.000 0.242 201 N C -0.912 174.445 175.510 -0.255 0.000 0.979 201 N CA -0.199 52.702 53.050 -0.248 0.000 0.931 201 N CB 1.932 40.326 38.487 -0.155 0.000 1.122 201 N HN 0.732 nan 8.380 nan 0.000 0.508 202 V N 1.476 121.250 119.914 -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 -0.482 61.690 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 0.732 nan 8.190 nan 0.000 0.452 203 A N 5.472 128.216 122.820 -0.128 0.000 2.356 203 A HA 0.638 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 -0.522 51.467 52.037 -0.079 0.000 0.746 203 A CB 1.021 19.978 19.000 -0.071 0.000 1.221 203 A HN 1.081 nan 8.150 nan 0.000 0.443 204 H N 5.578 124.563 119.070 -0.140 0.000 2.716 204 H HA 0.250 4.806 4.556 -0.000 0.000 0.260 204 H C -2.095 173.189 175.328 -0.073 0.000 1.280 204 H CA -1.746 54.223 56.048 -0.132 0.000 1.506 204 H CB 1.734 31.406 29.762 -0.151 0.000 1.514 204 H HN 0.513 nan 8.280 nan 0.000 0.502 205 P HA -0.217 nan 4.420 nan 0.000 0.215 205 P C 1.471 178.610 177.300 -0.267 0.000 1.157 205 P CA 1.801 64.790 63.100 -0.184 0.000 0.874 205 P CB 0.244 31.855 31.700 -0.149 0.000 0.790 206 A N 1.033 123.551 122.820 -0.504 0.000 1.929 206 A HA -0.240 4.080 4.320 -0.000 0.000 0.221 206 A C 2.296 179.732 177.584 -0.247 0.000 1.211 206 A CA 3.235 54.993 52.037 -0.465 0.000 0.657 206 A CB -1.684 16.893 19.000 -0.704 0.000 0.827 206 A HN 0.496 nan 8.150 nan 0.000 0.462 207 S N -2.043 113.550 115.700 -0.179 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 0.748 59.021 58.200 0.122 0.000 0.939 207 S CB -0.369 63.060 63.200 0.382 0.000 0.804 207 S HN 0.992 nan 8.310 nan 0.000 0.480 208 S N 0.761 116.456 115.700 -0.009 0.000 3.614 208 S HA -0.129 4.341 4.470 -0.000 0.000 0.360 208 S C 0.059 174.669 174.600 0.015 0.000 1.023 208 S CA 1.003 59.199 58.200 -0.007 0.000 1.114 208 S CB -2.385 60.814 63.200 -0.001 0.000 0.907 208 S HN 0.793 nan 8.310 nan 0.000 0.470 209 T N 1.074 115.648 114.554 0.034 0.000 2.893 209 T HA 0.707 5.057 4.350 -0.000 0.000 0.291 209 T C -0.341 174.359 174.700 0.001 0.000 1.028 209 T CA -0.774 61.343 62.100 0.028 0.000 0.995 209 T CB 2.281 71.180 68.868 0.052 0.000 1.051 209 T HN 0.281 nan 8.240 nan 0.000 0.470 210 K N 1.620 122.007 120.400 -0.021 0.000 2.535 210 K HA 0.692 5.012 4.320 -0.000 0.000 0.251 210 K C -1.800 174.767 176.600 -0.055 0.000 0.942 210 K CA -0.562 55.699 56.287 -0.044 0.000 0.798 210 K CB 1.704 34.180 32.500 -0.040 0.000 1.267 210 K HN 0.387 nan 8.250 nan 0.000 0.434 211 V N 2.677 122.541 119.914 -0.083 0.000 2.789 211 V HA 0.479 4.599 4.120 -0.000 0.000 0.311 211 V C -1.232 174.799 176.094 -0.106 0.000 1.073 211 V CA -0.891 61.356 62.300 -0.088 0.000 0.921 211 V CB 2.214 33.973 31.823 -0.106 0.000 1.009 211 V HN 0.773 nan 8.190 nan 0.000 0.426 212 D N 3.203 123.554 120.400 -0.082 0.000 2.593 212 D HA 0.425 5.065 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 -0.086 0.000 0.855 212 D CB 2.390 43.157 40.800 -0.055 0.000 1.267 212 D HN 0.220 nan 8.370 nan 0.000 0.532 213 K N 1.668 122.022 120.400 -0.076 0.000 2.358 213 K HA 0.260 4.580 4.320 -0.000 0.000 0.260 213 K C -0.217 176.396 176.600 0.021 0.000 0.956 213 K CA -0.631 55.644 56.287 -0.020 0.000 0.834 213 K CB 2.721 35.206 32.500 -0.025 0.000 1.102 213 K HN 0.301 nan 8.250 nan 0.000 0.431 214 K N 4.487 124.929 120.400 0.069 0.000 2.276 214 K HA 0.219 4.539 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 0.124 0.000 0.918 214 K CB 0.559 33.130 32.500 0.118 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 0.089 176.472 176.117 0.442 0.000 1.075 215 I CA -0.257 61.199 61.300 0.260 0.000 1.333 215 I CB 0.334 38.423 38.000 0.148 0.000 1.415 215 I HN 0.377 nan 8.210 nan 0.000 0.502 216 V N 6.441 126.582 119.914 0.378 0.000 2.604 216 V HA 0.595 4.715 4.120 -0.000 0.000 0.305 216 V C -2.371 173.940 176.094 0.362 0.000 1.043 216 V CA -2.238 60.278 62.300 0.360 0.000 0.888 216 V CB 1.474 33.403 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 -0.020 177.354 177.300 0.122 0.000 1.173 217 P CA 0.149 63.347 63.100 0.163 0.000 0.768 217 P CB 0.237 31.829 31.700 -0.181 0.000 0.758 218 R N 2.257 122.848 120.500 0.152 0.000 2.449 218 R HA 0.298 4.638 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 -0.187 55.969 56.100 0.094 0.000 1.018 218 R CB 0.139 30.493 30.300 0.090 0.000 0.962 218 R HN 0.294 nan 8.270 nan 0.000 0.428 219 D N 1.579 122.001 120.400 0.036 0.000 2.340 219 D HA 0.443 5.083 4.640 -0.000 0.000 0.240 219 D C -1.089 175.221 176.300 0.016 0.000 1.001 219 D CA -0.281 53.730 54.000 0.019 0.000 0.888 219 D CB 1.812 42.617 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 0.010 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