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_L 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 2.046 121.953 119.914 -0.011 0.000 3.099 2 V HA 0.352 4.473 4.120 0.002 0.000 0.249 2 V C -2.398 173.635 176.094 -0.101 0.000 1.451 2 V CA -0.025 62.193 62.300 -0.136 0.000 0.923 2 V CB 1.360 32.896 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 0.752 5.094 4.340 0.002 0.000 0.278 3 Q C -1.227 174.797 176.000 0.041 0.000 1.097 3 Q CA -0.884 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 1.922 123.172 121.223 0.045 0.000 2.337 4 L HA 0.380 4.721 4.340 0.002 0.000 0.269 4 L C -0.486 176.398 176.870 0.022 0.000 1.018 4 L CA -0.449 54.407 54.840 0.026 0.000 0.876 4 L CB 1.305 43.366 42.059 0.003 0.000 1.236 4 L HN 0.487 nan 8.230 nan 0.000 0.436 5 Q N 4.569 124.371 119.800 0.003 0.000 2.294 5 Q HA 0.324 4.666 4.340 0.002 0.000 0.257 5 Q C -1.043 174.950 176.000 -0.012 0.000 0.955 5 Q CA -0.244 55.559 55.803 -0.000 0.000 0.936 5 Q CB 1.294 30.026 28.738 -0.011 0.000 1.188 5 Q HN 0.643 nan 8.270 nan 0.000 0.420 6 Q N 2.890 122.694 119.800 0.006 0.000 2.309 6 Q HA 0.560 4.901 4.340 0.002 0.000 0.273 6 Q C -2.730 173.279 176.000 0.014 0.000 1.040 6 Q CA -2.353 53.457 55.803 0.012 0.000 0.834 6 Q CB 1.437 30.190 28.738 0.026 0.000 1.345 6 Q HN 0.361 nan 8.270 nan 0.000 0.414 7 P HA -0.128 nan 4.420 nan 0.000 0.266 7 P C 0.610 177.907 177.300 -0.005 0.000 1.180 7 P CA 0.859 63.960 63.100 0.002 0.000 0.765 7 P CB 0.532 32.237 31.700 0.008 0.000 0.806 8 G N 1.717 110.503 108.800 -0.024 0.000 2.430 8 G HA2 0.004 3.965 3.960 0.002 0.000 0.216 8 G HA3 0.004 3.965 3.960 0.002 0.000 0.216 8 G C -0.107 174.765 174.900 -0.046 0.000 1.146 8 G CA 0.605 45.683 45.100 -0.036 0.000 0.793 8 G HN 0.579 nan 8.290 nan 0.000 0.537 9 T N -0.490 114.033 114.554 -0.051 0.000 2.883 9 T HA 0.672 5.023 4.350 0.002 0.000 0.301 9 T C -1.620 173.059 174.700 -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 71.755 68.868 -0.105 0.000 1.186 9 T HN -0.027 nan 8.240 nan 0.000 0.499 10 E N 1.143 121.329 120.200 -0.024 0.000 2.291 10 E HA 0.421 4.773 4.350 0.002 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 3.071 124.297 121.223 0.006 0.000 2.329 11 L HA 0.656 4.998 4.340 0.002 0.000 0.279 11 L C -1.298 175.604 176.870 0.054 0.000 1.014 11 L CA -0.797 54.064 54.840 0.035 0.000 0.814 11 L CB 1.775 43.865 42.059 0.051 0.000 1.257 11 L HN 0.346 nan 8.230 nan 0.000 0.424 12 V N 5.400 125.356 119.914 0.070 0.000 2.932 12 V HA 0.565 4.687 4.120 0.002 0.000 0.307 12 V C -0.642 175.494 176.094 0.070 0.000 1.147 12 V CA -0.816 61.519 62.300 0.058 0.000 0.951 12 V CB 2.364 34.208 31.823 0.036 0.000 1.031 12 V HN 0.780 nan 8.190 nan 0.000 0.426 13 R N 6.018 126.553 120.500 0.058 0.000 2.442 13 R HA 0.283 4.624 4.340 0.002 0.000 0.291 13 R C -2.427 173.899 176.300 0.044 0.000 1.069 13 R CA -1.548 54.584 56.100 0.053 0.000 1.022 13 R CB 0.522 30.846 30.300 0.040 0.000 0.976 13 R HN 0.497 nan 8.270 nan 0.000 0.443 14 P HA -0.125 nan 4.420 nan 0.000 0.263 14 P C 0.517 177.833 177.300 0.027 0.000 1.168 14 P CA 0.779 63.902 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 1.067 109.881 108.800 0.023 0.000 2.198 15 G HA2 -0.015 3.946 3.960 0.002 0.000 0.257 15 G HA3 -0.015 3.946 3.960 0.002 0.000 0.257 15 G C 0.178 175.085 174.900 0.011 0.000 1.042 15 G CA 0.055 45.164 45.100 0.014 0.000 0.791 15 G HN 0.887 nan 8.290 nan 0.000 0.502 16 A N -0.808 122.019 122.820 0.012 0.000 2.384 16 A HA 0.896 5.218 4.320 0.002 0.000 0.312 16 A C 0.399 177.982 177.584 -0.001 0.000 1.113 16 A CA 0.472 52.513 52.037 0.007 0.000 0.779 16 A CB 1.612 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 0.012 115.707 115.700 -0.009 0.000 2.523 17 S HA 0.470 4.941 4.470 0.002 0.000 0.275 17 S C -0.472 174.113 174.600 -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 6.455 126.344 119.914 -0.042 0.000 2.417 18 V HA 0.504 4.625 4.120 0.002 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 33.176 31.823 -0.076 0.000 0.985 18 V HN 0.748 nan 8.190 nan 0.000 0.436 19 I N 6.058 126.603 120.570 -0.041 0.000 2.378 19 I HA 0.435 4.607 4.170 0.002 0.000 0.291 19 I C -0.259 175.868 176.117 0.017 0.000 0.992 19 I CA -0.129 61.162 61.300 -0.015 0.000 1.154 19 I CB 1.666 39.685 38.000 0.031 0.000 1.315 19 I HN 0.370 nan 8.210 nan 0.000 0.448 20 L N 6.037 127.251 121.223 -0.016 0.000 2.280 20 L HA 0.534 4.875 4.340 0.002 0.000 0.287 20 L C 0.206 177.169 176.870 0.156 0.000 1.023 20 L CA -0.513 54.354 54.840 0.046 0.000 0.819 20 L CB 1.191 43.236 42.059 -0.024 0.000 1.212 20 L HN 0.661 nan 8.230 nan 0.000 0.420 21 S N 1.853 117.628 115.700 0.125 0.000 2.617 21 S HA 0.602 5.074 4.470 0.002 0.000 0.283 21 S C -0.514 174.087 174.600 0.003 0.000 1.189 21 S CA -0.746 57.397 58.200 -0.095 0.000 1.036 21 S CB 1.947 65.070 63.200 -0.128 0.000 1.014 21 S HN 0.722 nan 8.310 nan 0.000 0.522 22 c N 3.481 122.018 118.600 -0.104 0.000 2.620 22 c HA 0.638 5.209 4.570 0.002 0.000 0.356 22 c C -0.776 173.238 174.090 -0.127 0.000 1.082 22 c CA -0.582 55.711 56.329 -0.062 0.000 1.293 22 c CB 0.068 42.526 42.510 -0.088 0.000 1.836 22 c HN 1.116 nan 8.230 nan 0.000 0.453 23 K N 4.943 125.272 120.400 -0.118 0.000 2.293 23 K HA 0.719 5.040 4.320 0.002 0.000 0.267 23 K C 0.285 176.836 176.600 -0.082 0.000 1.010 23 K CA -0.112 56.086 56.287 -0.148 0.000 0.875 23 K CB 1.403 33.818 32.500 -0.141 0.000 1.106 23 K HN 0.901 nan 8.250 nan 0.000 0.450 24 A N 2.618 125.383 122.820 -0.092 0.000 2.296 24 A HA 0.585 4.907 4.320 0.002 0.000 0.264 24 A C -0.669 176.895 177.584 -0.034 0.000 1.097 24 A CA -0.084 51.987 52.037 0.057 0.000 0.811 24 A CB 0.378 19.521 19.000 0.238 0.000 1.072 24 A HN 0.905 nan 8.150 nan 0.000 0.495 25 S N -2.236 113.497 115.700 0.054 0.000 2.614 25 S HA 0.551 5.023 4.470 0.002 0.000 0.280 25 S C 0.238 174.891 174.600 0.089 0.000 1.111 25 S CA 0.107 58.309 58.200 0.004 0.000 0.847 25 S CB 0.615 63.809 63.200 -0.010 0.000 1.079 25 S HN 2.670 nan 8.310 nan 0.000 0.452 26 G N 0.189 109.015 108.800 0.043 0.000 2.176 26 G HA2 -0.115 3.846 3.960 0.002 0.000 0.253 26 G HA3 -0.115 3.846 3.960 0.002 0.000 0.253 26 G C -0.231 174.747 174.900 0.131 0.000 0.979 26 G CA 1.160 46.299 45.100 0.066 0.000 0.641 26 G HN 2.284 nan 8.290 nan 0.000 0.530 27 Y N -1.953 118.311 120.300 -0.061 0.000 2.670 27 Y HA 0.725 5.277 4.550 0.002 0.000 0.334 27 Y C -0.143 175.788 175.900 0.052 0.000 1.185 27 Y CA -0.917 57.160 58.100 -0.037 0.000 1.053 27 Y CB 0.426 38.785 38.460 -0.168 0.000 1.298 27 Y HN 0.109 nan 8.280 nan 0.000 0.459 28 T N 4.134 118.680 114.554 -0.014 0.000 2.855 28 T HA 0.075 4.427 4.350 0.002 0.000 0.290 28 T C 0.692 175.236 174.700 -0.261 0.000 0.941 28 T CA 0.013 62.053 62.100 -0.100 0.000 1.030 28 T CB -0.620 68.279 68.868 0.052 0.000 0.935 28 T HN 0.622 nan 8.240 nan 0.000 0.564 29 F N 4.100 123.636 119.950 -0.689 0.000 2.063 29 F HA -0.288 4.241 4.527 0.003 0.000 0.297 29 F C 2.535 178.176 175.800 -0.264 0.000 1.099 29 F CA 2.485 60.121 58.000 -0.607 0.000 1.220 29 F CB -0.758 38.008 39.000 -0.390 0.000 0.972 29 F HN 0.576 nan 8.300 nan 0.000 0.487 30 T N -3.330 111.049 114.554 -0.291 0.000 3.160 30 T HA 0.004 4.356 4.350 0.002 0.000 0.257 30 T C 1.698 176.165 174.700 -0.389 0.000 1.147 30 T CA 0.940 62.800 62.100 -0.400 0.000 1.064 30 T CB -0.420 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 -0.151 115.417 115.700 -0.220 0.000 2.535 31 S HA 0.321 4.792 4.470 0.002 0.000 0.214 31 S C -0.540 173.847 174.600 -0.355 0.000 0.980 31 S CA -0.438 57.669 58.200 -0.154 0.000 0.907 31 S CB -0.077 63.058 63.200 -0.108 0.000 0.790 31 S HN 0.616 nan 8.310 nan 0.000 0.510 32 Y N -0.961 119.161 120.300 -0.296 0.000 2.512 32 Y HA 0.442 4.994 4.550 0.003 0.000 0.348 32 Y C -0.379 175.285 175.900 -0.393 0.000 0.990 32 Y CA -1.793 56.231 58.100 -0.127 0.000 1.033 32 Y CB 0.791 39.305 38.460 0.090 0.000 1.259 32 Y HN 0.114 nan 8.280 nan 0.000 0.461 33 W N 2.914 124.303 121.300 0.148 0.000 2.093 33 W HA 0.446 5.107 4.660 0.002 0.000 0.352 33 W C -0.660 175.886 176.519 0.044 0.000 1.294 33 W CA 0.001 57.426 57.345 0.134 0.000 1.290 33 W CB 0.461 30.120 29.460 0.333 0.000 1.149 33 W HN 0.072 nan 8.180 nan 0.000 0.606 34 I N 3.015 123.823 120.570 0.398 0.000 2.468 34 I HA 0.155 4.327 4.170 0.002 0.000 0.285 34 I C -0.799 175.439 176.117 0.201 0.000 1.039 34 I CA -1.050 60.354 61.300 0.174 0.000 1.074 34 I CB 0.864 38.951 38.000 0.145 0.000 1.228 34 I HN 0.393 nan 8.210 nan 0.000 0.436 35 N N 5.578 124.300 118.700 0.036 0.000 2.408 35 N HA 0.325 5.066 4.740 0.002 0.000 0.280 35 N C -1.378 174.128 175.510 -0.006 0.000 1.002 35 N CA -0.402 52.727 53.050 0.130 0.000 0.907 35 N CB 1.914 40.505 38.487 0.173 0.000 1.161 35 N HN 0.362 nan 8.380 nan 0.000 0.488 36 W N 2.052 123.298 121.300 -0.090 0.000 2.391 36 W HA 0.453 5.114 4.660 0.002 0.000 0.311 36 W C 0.208 176.627 176.519 -0.167 0.000 1.087 36 W CA -0.627 56.650 57.345 -0.113 0.000 1.209 36 W CB 1.018 30.369 29.460 -0.180 0.000 1.273 36 W HN 0.013 nan 8.180 nan 0.000 0.482 37 V N 5.099 125.114 119.914 0.168 0.000 2.656 37 V HA 0.603 4.724 4.120 0.002 0.000 0.307 37 V C -0.704 175.506 176.094 0.192 0.000 1.051 37 V CA -1.215 61.163 62.300 0.130 0.000 0.893 37 V CB 1.475 33.364 31.823 0.109 0.000 0.999 37 V HN 0.538 nan 8.190 nan 0.000 0.426 38 K N 5.450 125.877 120.400 0.046 0.000 2.164 38 K HA 0.690 5.011 4.320 0.002 0.000 0.258 38 K C -0.965 175.600 176.600 -0.059 0.000 0.951 38 K CA -0.624 55.568 56.287 -0.159 0.000 0.844 38 K CB 1.789 34.146 32.500 -0.239 0.000 1.099 38 K HN 0.842 nan 8.250 nan 0.000 0.435 39 Q N 3.457 123.175 119.800 -0.137 0.000 2.268 39 Q HA 0.298 4.640 4.340 0.002 0.000 0.266 39 Q C -1.486 174.472 176.000 -0.069 0.000 1.006 39 Q CA -0.783 55.011 55.803 -0.014 0.000 0.824 39 Q CB 1.756 30.569 28.738 0.125 0.000 1.306 39 Q HN 0.678 nan 8.270 nan 0.000 0.424 40 R N 3.363 123.850 120.500 -0.022 0.000 2.457 40 R HA 0.427 4.769 4.340 0.002 0.000 0.284 40 R C -2.361 173.942 176.300 0.006 0.000 1.024 40 R CA -1.833 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 -0.193 177.118 177.300 0.019 0.000 1.151 41 P CA 1.267 64.376 63.100 0.016 0.000 0.767 41 P CB 0.211 31.928 31.700 0.029 0.000 0.736 42 G N 2.499 111.307 108.800 0.013 0.000 2.370 42 G HA2 -0.219 3.742 3.960 0.002 0.000 0.293 42 G HA3 -0.219 3.742 3.960 0.002 0.000 0.293 42 G C -0.310 174.598 174.900 0.013 0.000 0.992 42 G CA -0.248 44.858 45.100 0.010 0.000 1.247 42 G HN 0.521 nan 8.290 nan 0.000 0.505 43 Q N -1.142 118.667 119.800 0.014 0.000 2.511 43 Q HA 0.648 4.990 4.340 0.002 0.000 0.289 43 Q C 0.598 176.611 176.000 0.021 0.000 1.021 43 Q CA -0.328 55.488 55.803 0.020 0.000 0.785 43 Q CB 1.442 30.197 28.738 0.028 0.000 1.472 43 Q HN 0.731 nan 8.270 nan 0.000 0.411 44 G N 0.273 109.089 108.800 0.027 0.000 2.667 44 G HA2 0.446 4.407 3.960 0.002 0.000 0.250 44 G HA3 0.446 4.407 3.960 0.002 0.000 0.250 44 G C -0.087 174.841 174.900 0.046 0.000 1.212 44 G CA -0.417 44.700 45.100 0.029 0.000 0.874 44 G HN 0.342 nan 8.290 nan 0.000 0.561 45 L N -0.414 120.837 121.223 0.047 0.000 2.456 45 L HA 0.453 4.794 4.340 0.002 0.000 0.257 45 L C 0.388 177.322 176.870 0.106 0.000 1.162 45 L CA -0.197 54.686 54.840 0.072 0.000 0.808 45 L CB 0.815 42.904 42.059 0.050 0.000 1.136 45 L HN 0.457 nan 8.230 nan 0.000 0.466 46 E N 0.575 120.855 120.200 0.133 0.000 2.281 46 E HA 0.098 4.450 4.350 0.002 0.000 0.266 46 E C -1.715 174.997 176.600 0.187 0.000 0.893 46 E CA -0.616 55.898 56.400 0.191 0.000 0.798 46 E CB 1.833 31.679 29.700 0.243 0.000 1.245 46 E HN 0.401 nan 8.360 nan 0.000 0.410 47 W N 4.775 126.113 121.300 0.063 0.000 2.308 47 W HA 0.068 4.730 4.660 0.003 0.000 0.324 47 W C 0.222 176.727 176.519 -0.023 0.000 1.387 47 W CA 0.161 57.527 57.345 0.036 0.000 1.250 47 W CB 0.643 30.136 29.460 0.056 0.000 1.257 47 W HN 0.356 nan 8.180 nan 0.000 0.554 48 V N 5.630 125.087 119.914 -0.762 0.000 2.374 48 V HA 0.418 4.539 4.120 0.002 0.000 0.241 48 V C 1.220 176.566 176.094 -1.248 0.000 1.034 48 V CA 1.489 63.185 62.300 -1.006 0.000 1.037 48 V CB -0.861 30.488 31.823 -0.789 0.000 0.682 48 V HN 0.820 nan 8.190 nan 0.000 0.463 49 G N -0.181 107.576 108.800 -1.739 0.000 2.316 49 G HA2 0.311 4.272 3.960 0.002 0.000 0.296 49 G HA3 0.311 4.272 3.960 0.002 0.000 0.296 49 G C -1.633 172.801 174.900 -0.776 0.000 1.399 49 G CA -0.272 43.818 45.100 -1.683 0.000 0.833 49 G HN 0.533 nan 8.290 nan 0.000 0.565 50 N N -1.621 117.005 118.700 -0.124 0.000 2.509 50 N HA 0.822 5.564 4.740 0.002 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 0.208 0.000 1.493 50 N HN 0.821 nan 8.380 nan 0.000 0.498 51 I N 0.214 121.272 120.570 0.814 0.000 2.685 51 I HA 0.367 4.538 4.170 0.002 0.000 0.289 51 I C -1.849 174.365 176.117 0.162 0.000 1.292 51 I CA -0.723 60.898 61.300 0.535 0.000 1.050 51 I CB 1.501 39.669 38.000 0.281 0.000 1.301 51 I HN 0.637 nan 8.210 nan 0.000 0.425 52 F N 10.605 130.183 119.950 -0.622 0.000 2.411 52 F HA 0.628 5.157 4.527 0.003 0.000 0.355 52 F C -2.031 173.516 175.800 -0.421 0.000 1.117 52 F CA -1.747 55.688 58.000 -0.941 0.000 1.139 52 F CB 0.961 39.078 39.000 -1.471 0.000 1.120 52 F HN 0.295 nan 8.300 nan 0.000 0.493 53 P HA 0.018 nan 4.420 nan 0.000 0.317 53 P C 0.409 177.560 177.300 -0.248 0.000 1.316 53 P CA 1.433 64.255 63.100 -0.463 0.000 0.744 53 P CB 0.614 31.779 31.700 -0.892 0.000 1.521 54 S N -0.684 114.945 115.700 -0.120 0.000 3.844 54 S HA -0.272 4.199 4.470 0.002 0.000 0.256 54 S C 1.040 175.679 174.600 0.065 0.000 1.740 54 S CA 1.879 60.085 58.200 0.009 0.000 3.913 54 S CB -3.020 60.227 63.200 0.079 0.000 0.658 54 S HN 0.701 nan 8.310 nan 0.000 0.463 55 D N 1.463 121.932 120.400 0.115 0.000 2.440 55 D HA 0.366 5.007 4.640 0.002 0.000 0.216 55 D C 0.491 176.859 176.300 0.114 0.000 1.150 55 D CA 0.878 54.941 54.000 0.105 0.000 0.832 55 D CB 0.058 40.924 40.800 0.110 0.000 0.992 55 D HN 0.934 nan 8.370 nan 0.000 0.502 56 S N -0.006 115.753 115.700 0.099 0.000 3.462 56 S HA -0.282 4.190 4.470 0.002 0.000 0.370 56 S C 0.076 174.772 174.600 0.159 0.000 1.028 56 S CA 0.235 58.497 58.200 0.104 0.000 1.119 56 S CB -2.670 60.583 63.200 0.089 0.000 0.906 56 S HN 0.689 nan 8.310 nan 0.000 0.471 57 Y N 2.001 122.332 120.300 0.051 0.000 2.497 57 Y HA 0.362 4.914 4.550 0.002 0.000 0.334 57 Y C 0.812 176.841 175.900 0.215 0.000 1.199 57 Y CA 0.945 59.108 58.100 0.105 0.000 1.425 57 Y CB 0.633 39.127 38.460 0.057 0.000 1.291 57 Y HN 0.366 nan 8.280 nan 0.000 0.562 58 T N 2.422 117.263 114.554 0.479 0.000 2.883 58 T HA 0.548 4.900 4.350 0.002 0.000 0.301 58 T C -1.528 173.513 174.700 0.569 0.000 1.158 58 T CA -1.130 61.310 62.100 0.568 0.000 1.007 58 T CB 1.551 70.657 68.868 0.398 0.000 1.186 58 T HN 0.693 nan 8.240 nan 0.000 0.499 59 N N 0.566 119.569 118.700 0.506 0.000 2.371 59 N HA 0.548 5.289 4.740 0.002 0.000 0.291 59 N C -1.830 173.864 175.510 0.307 0.000 1.053 59 N CA -0.609 52.729 53.050 0.481 0.000 0.870 59 N CB 1.834 40.619 38.487 0.497 0.000 1.503 59 N HN 0.629 nan 8.380 nan 0.000 0.485 60 Y N 0.344 120.736 120.300 0.153 0.000 2.409 60 Y HA 0.380 4.932 4.550 0.003 0.000 0.339 60 Y C 0.440 176.421 175.900 0.135 0.000 1.033 60 Y CA -1.115 57.001 58.100 0.027 0.000 1.094 60 Y CB 1.254 39.741 38.460 0.045 0.000 1.210 60 Y HN 0.472 nan 8.280 nan 0.000 0.456 61 N N 1.977 120.791 118.700 0.190 0.000 2.508 61 N HA -0.063 4.679 4.740 0.002 0.000 0.264 61 N C 0.823 176.551 175.510 0.362 0.000 1.216 61 N CA 0.236 53.514 53.050 0.380 0.000 0.943 61 N CB 1.474 40.208 38.487 0.411 0.000 1.113 61 N HN 0.790 nan 8.380 nan 0.000 0.447 62 Q N 2.802 122.765 119.800 0.272 0.000 2.045 62 Q HA -0.149 4.192 4.340 0.002 0.000 0.206 62 Q C 1.020 177.081 176.000 0.102 0.000 0.991 62 Q CA 2.008 57.912 55.803 0.169 0.000 0.851 62 Q CB -0.188 28.618 28.738 0.114 0.000 0.911 62 Q HN 0.575 nan 8.270 nan 0.000 0.418 63 K N -0.768 119.649 120.400 0.028 0.000 2.259 63 K HA -0.177 4.145 4.320 0.002 0.000 0.206 63 K C 1.348 177.646 176.600 -0.503 0.000 1.044 63 K CA 1.529 57.646 56.287 -0.283 0.000 0.931 63 K CB -0.309 31.894 32.500 -0.494 0.000 0.726 63 K HN 0.293 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 0.255 4.784 4.527 0.003 0.000 0.308 64 F C 1.641 177.501 175.800 0.100 0.000 1.095 64 F CA -0.470 57.581 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 0.940 121.470 120.400 0.215 0.000 2.091 65 K HA -0.314 4.008 4.320 0.002 0.000 0.225 65 K C 0.598 177.172 176.600 -0.043 0.000 1.028 65 K CA 2.659 58.984 56.287 0.063 0.000 0.965 65 K CB -0.381 32.126 32.500 0.012 0.000 0.786 65 K HN 0.194 nan 8.250 nan 0.000 0.459 66 D N -0.864 119.529 120.400 -0.013 0.000 2.369 66 D HA 0.072 4.714 4.640 0.002 0.000 0.211 66 D C 1.390 177.695 176.300 0.008 0.000 1.077 66 D CA 0.248 54.228 54.000 -0.032 0.000 0.842 66 D CB 0.492 41.268 40.800 -0.041 0.000 0.947 66 D HN 0.273 nan 8.370 nan 0.000 0.509 67 K N 0.439 120.877 120.400 0.063 0.000 2.078 67 K HA 0.206 4.528 4.320 0.002 0.000 0.203 67 K C 1.046 177.702 176.600 0.093 0.000 1.043 67 K CA 0.327 56.661 56.287 0.078 0.000 0.960 67 K CB 0.388 32.957 32.500 0.115 0.000 0.761 67 K HN -0.031 nan 8.250 nan 0.000 0.448 68 A N 1.026 123.951 122.820 0.174 0.000 2.264 68 A HA 0.460 4.781 4.320 0.002 0.000 0.304 68 A C -0.549 177.157 177.584 0.202 0.000 1.100 68 A CA -0.063 52.050 52.037 0.127 0.000 0.839 68 A CB 1.105 20.162 19.000 0.096 0.000 1.121 68 A HN 0.127 nan 8.150 nan 0.000 0.496 69 T N 1.810 116.419 114.554 0.091 0.000 3.566 69 T HA 0.367 4.718 4.350 0.002 0.000 0.330 69 T C -0.633 174.059 174.700 -0.014 0.000 0.877 69 T CA -0.287 61.904 62.100 0.150 0.000 1.030 69 T CB 0.048 68.946 68.868 0.050 0.000 1.033 69 T HN 0.513 nan 8.240 nan 0.000 0.463 70 L N 3.360 124.567 121.223 -0.028 0.000 2.395 70 L HA 0.817 5.158 4.340 0.002 0.000 0.269 70 L C 0.918 177.806 176.870 0.030 0.000 1.133 70 L CA -0.530 54.214 54.840 -0.160 0.000 0.812 70 L CB 0.784 42.686 42.059 -0.262 0.000 1.125 70 L HN 0.767 nan 8.230 nan 0.000 0.452 71 T N -0.738 113.863 114.554 0.078 0.000 2.718 71 T HA 0.667 5.018 4.350 0.002 0.000 0.306 71 T C -0.765 174.093 174.700 0.264 0.000 1.485 71 T CA -0.636 61.549 62.100 0.141 0.000 0.997 71 T CB 1.733 70.650 68.868 0.082 0.000 1.504 71 T HN 0.700 nan 8.240 nan 0.000 0.497 72 V N -1.557 118.518 119.914 0.267 0.000 3.188 72 V HA 0.903 5.025 4.120 0.002 0.000 0.305 72 V C -2.107 174.174 176.094 0.311 0.000 1.232 72 V CA -0.825 61.705 62.300 0.383 0.000 1.043 72 V CB 2.166 34.228 31.823 0.398 0.000 1.068 72 V HN 1.219 nan 8.190 nan 0.000 0.439 73 D N 1.102 121.697 120.400 0.325 0.000 2.404 73 D HA 0.415 5.056 4.640 0.002 0.000 0.267 73 D C 0.830 177.198 176.300 0.114 0.000 1.194 73 D CA -0.385 53.730 54.000 0.191 0.000 0.910 73 D CB 1.391 42.309 40.800 0.196 0.000 1.090 73 D HN 0.641 nan 8.370 nan 0.000 0.511 74 K N 0.466 120.974 120.400 0.179 0.000 2.127 74 K HA -0.271 4.050 4.320 0.002 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 0.176 0.000 0.929 74 K CB -0.142 32.451 32.500 0.154 0.000 0.715 74 K HN 0.505 nan 8.250 nan 0.000 0.457 75 S N 0.998 116.704 115.700 0.011 0.000 2.359 75 S HA -0.203 4.268 4.470 0.002 0.000 0.222 75 S C 2.014 176.570 174.600 -0.073 0.000 1.038 75 S CA 1.774 59.962 58.200 -0.021 0.000 1.051 75 S CB -0.712 62.483 63.200 -0.007 0.000 0.944 75 S HN 0.382 nan 8.310 nan 0.000 0.433 76 S N 1.429 117.077 115.700 -0.087 0.000 2.671 76 S HA 0.227 4.699 4.470 0.002 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 -1.143 62.021 63.200 -0.061 0.000 0.777 76 S HN 1.411 nan 8.310 nan 0.000 0.508 77 S N 0.007 115.437 115.700 -0.451 0.000 3.336 77 S HA -0.158 4.313 4.470 0.002 0.000 0.362 77 S C 0.069 173.860 174.600 -1.347 0.000 0.941 77 S CA 0.645 58.162 58.200 -1.139 0.000 1.297 77 S CB -2.820 59.915 63.200 -0.776 0.000 0.915 77 S HN 1.384 nan 8.310 nan 0.000 0.527 78 T N -1.510 112.479 114.554 -0.942 0.000 2.894 78 T HA 0.754 5.105 4.350 0.002 0.000 0.309 78 T C -0.541 174.079 174.700 -0.134 0.000 1.208 78 T CA -0.159 61.633 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 1.732 nan 8.240 nan 0.000 0.491 79 A N 2.272 125.105 122.820 0.021 0.000 2.337 79 A HA 0.860 5.182 4.320 0.002 0.000 0.331 79 A C -1.753 175.893 177.584 0.102 0.000 1.137 79 A CA -0.749 51.459 52.037 0.285 0.000 0.807 79 A CB 0.879 20.199 19.000 0.534 0.000 1.250 79 A HN 0.800 nan 8.150 nan 0.000 0.468 80 Y N 0.087 120.525 120.300 0.230 0.000 2.442 80 Y HA 0.597 5.148 4.550 0.002 0.000 0.344 80 Y C -0.020 175.665 175.900 -0.358 0.000 0.976 80 Y CA -0.627 57.485 58.100 0.019 0.000 1.040 80 Y CB 2.218 40.668 38.460 -0.016 0.000 1.228 80 Y HN 0.737 nan 8.280 nan 0.000 0.451 81 M N 3.775 122.985 119.600 -0.650 0.000 2.227 81 M HA 0.429 4.911 4.480 0.002 0.000 0.335 81 M C -1.393 174.631 176.300 -0.460 0.000 1.053 81 M CA -0.356 54.374 55.300 -0.949 0.000 0.973 81 M CB 1.316 32.875 32.600 -1.735 0.000 1.623 81 M HN 0.705 nan 8.290 nan 0.000 0.434 82 Q N 4.147 123.765 119.800 -0.303 0.000 2.331 82 Q HA 0.547 4.888 4.340 0.002 0.000 0.267 82 Q C -1.865 174.041 176.000 -0.158 0.000 1.006 82 Q CA -0.618 55.075 55.803 -0.183 0.000 0.818 82 Q CB 2.251 30.924 28.738 -0.109 0.000 1.276 82 Q HN 0.721 nan 8.270 nan 0.000 0.450 83 V N 4.084 123.908 119.914 -0.150 0.000 2.483 83 V HA 0.449 4.570 4.120 0.002 0.000 0.295 83 V C -0.128 175.937 176.094 -0.048 0.000 1.035 83 V CA -0.877 61.367 62.300 -0.094 0.000 0.896 83 V CB 1.793 33.544 31.823 -0.120 0.000 0.986 83 V HN 0.710 nan 8.190 nan 0.000 0.447 84 N N 1.698 120.389 118.700 -0.016 0.000 2.361 84 N HA 0.314 5.055 4.740 0.002 0.000 0.302 84 N C -0.089 175.423 175.510 0.003 0.000 1.074 84 N CA -0.366 52.678 53.050 -0.010 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 0.527 116.228 115.700 0.001 0.000 3.356 85 S HA -0.119 4.353 4.470 0.002 0.000 0.376 85 S C -2.424 172.188 174.600 0.019 0.000 0.924 85 S CA -0.276 57.929 58.200 0.008 0.000 1.316 85 S CB -1.311 61.892 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 0.503 177.830 177.300 0.045 0.000 1.227 86 P CA 0.055 63.179 63.100 0.040 0.000 0.788 86 P CB 0.641 32.363 31.700 0.036 0.000 0.926 87 T N -3.955 110.635 114.554 0.060 0.000 2.749 87 T HA 0.268 4.619 4.350 0.002 0.000 0.310 87 T C 1.046 175.789 174.700 0.072 0.000 1.496 87 T CA 0.030 62.164 62.100 0.056 0.000 1.006 87 T CB 0.424 69.318 68.868 0.043 0.000 1.457 87 T HN 0.243 nan 8.240 nan 0.000 0.497 88 S N -0.073 115.667 115.700 0.066 0.000 2.402 88 S HA -0.193 4.279 4.470 0.002 0.000 0.233 88 S C 1.530 176.178 174.600 0.079 0.000 1.030 88 S CA 1.524 59.770 58.200 0.075 0.000 1.003 88 S CB -0.813 62.425 63.200 0.063 0.000 0.813 88 S HN 0.759 nan 8.310 nan 0.000 0.477 89 E N 1.225 121.467 120.200 0.070 0.000 2.265 89 E HA -0.162 4.189 4.350 0.002 0.000 0.196 89 E C 0.720 177.386 176.600 0.110 0.000 0.996 89 E CA 1.105 57.548 56.400 0.072 0.000 0.832 89 E CB -0.218 29.513 29.700 0.051 0.000 0.756 89 E HN 0.620 nan 8.360 nan 0.000 0.491 90 D N -0.272 120.207 120.400 0.131 0.000 2.327 90 D HA 0.011 4.653 4.640 0.002 0.000 0.205 90 D C 0.267 176.705 176.300 0.231 0.000 0.989 90 D CA 0.172 54.295 54.000 0.204 0.000 0.873 90 D CB 0.117 41.022 40.800 0.175 0.000 0.955 90 D HN -0.125 nan 8.370 nan 0.000 0.515 91 S N 0.612 116.407 115.700 0.158 0.000 2.515 91 S HA 0.425 4.896 4.470 0.002 0.000 0.285 91 S C 0.260 174.927 174.600 0.111 0.000 1.265 91 S CA -0.073 58.215 58.200 0.146 0.000 1.079 91 S CB 0.546 63.815 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 0.647 4.969 4.320 0.002 0.000 0.300 92 A C -1.186 176.313 177.584 -0.141 0.000 1.077 92 A CA -0.581 51.415 52.037 -0.069 0.000 0.610 92 A CB 0.551 19.429 19.000 -0.203 0.000 1.371 92 A HN 0.830 nan 8.150 nan 0.000 0.510 93 V N 0.108 119.839 119.914 -0.305 0.000 2.483 93 V HA 0.776 4.897 4.120 0.002 0.000 0.295 93 V C -1.780 173.975 176.094 -0.564 0.000 1.035 93 V CA -0.521 61.589 62.300 -0.317 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 6.286 126.465 120.300 -0.201 0.000 2.328 94 Y HA 0.604 5.156 4.550 0.002 0.000 0.333 94 Y C -0.672 175.170 175.900 -0.095 0.000 0.958 94 Y CA -0.489 57.586 58.100 -0.041 0.000 1.167 94 Y CB 1.503 40.042 38.460 0.132 0.000 1.151 94 Y HN 0.627 nan 8.280 nan 0.000 0.470 95 Y N 2.054 122.490 120.300 0.227 0.000 2.342 95 Y HA 0.521 5.072 4.550 0.002 0.000 0.334 95 Y C 0.377 176.169 175.900 -0.180 0.000 1.067 95 Y CA -1.357 56.808 58.100 0.108 0.000 1.128 95 Y CB 1.087 39.727 38.460 0.300 0.000 1.200 95 Y HN 0.668 nan 8.280 nan 0.000 0.464 96 c N 0.819 119.227 118.600 -0.320 0.000 2.358 96 c HA 0.954 5.525 4.570 0.002 0.000 0.342 96 c C 0.216 174.037 174.090 -0.450 0.000 1.234 96 c CA -0.469 55.310 56.329 -0.917 0.000 1.969 96 c CB 0.255 41.937 42.510 -1.380 0.000 2.346 96 c HN 0.978 nan 8.230 nan 0.000 0.525 97 T N 0.659 114.951 114.554 -0.435 0.000 2.883 97 T HA 0.755 5.106 4.350 0.002 0.000 0.296 97 T C -1.018 173.561 174.700 -0.202 0.000 1.117 97 T CA -0.591 61.300 62.100 -0.348 0.000 1.006 97 T CB 1.876 70.438 68.868 -0.511 0.000 1.191 97 T HN 1.093 nan 8.240 nan 0.000 0.508 98 R N 0.253 120.665 120.500 -0.148 0.000 2.621 98 R HA 0.632 4.973 4.340 0.002 0.000 0.284 98 R C 0.246 176.535 176.300 -0.018 0.000 0.998 98 R CA -0.306 55.728 56.100 -0.110 0.000 0.895 98 R CB 1.832 31.927 30.300 -0.342 0.000 1.195 98 R HN 1.057 nan 8.270 nan 0.000 0.450 99 G N 1.044 109.878 108.800 0.057 0.000 2.630 99 G HA2 0.714 4.676 3.960 0.002 0.000 0.223 99 G HA3 0.714 4.676 3.960 0.002 0.000 0.223 99 G C -0.924 173.988 174.900 0.021 0.000 1.434 99 G CA 0.255 45.387 45.100 0.054 0.000 1.057 99 G HN 0.783 nan 8.290 nan 0.000 0.570 100 A N -2.085 120.717 122.820 -0.031 0.000 2.456 100 A HA 0.608 4.929 4.320 0.002 0.000 0.294 100 A C -0.275 177.278 177.584 -0.052 0.000 1.057 100 A CA -0.485 51.561 52.037 0.016 0.000 0.623 100 A CB 0.245 19.303 19.000 0.096 0.000 1.338 100 A HN 1.008 nan 8.150 nan 0.000 0.464 101 R N 1.520 122.020 120.500 -0.001 0.000 3.924 101 R HA 0.063 4.405 4.340 0.002 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 -0.038 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 1.302 121.600 120.400 -0.170 0.000 3.044 102 D HA -0.156 4.485 4.640 0.002 0.000 0.206 102 D C -0.595 175.547 176.300 -0.263 0.000 1.053 102 D CA 1.583 55.465 54.000 -0.196 0.000 0.990 102 D CB -1.089 39.643 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 4.937 4.350 0.002 0.000 0.305 103 T C -1.164 173.179 174.700 -0.594 0.000 1.441 103 T CA -1.035 60.812 62.100 -0.422 0.000 0.999 103 T CB 1.675 70.468 68.868 -0.124 0.000 1.650 103 T HN 0.128 nan 8.240 nan 0.000 0.489 104 W N -0.612 120.588 121.300 -0.166 0.000 2.736 104 W HA 0.686 5.347 4.660 0.002 0.000 0.355 104 W C -0.339 176.030 176.519 -0.248 0.000 1.102 104 W CA -1.198 55.889 57.345 -0.431 0.000 1.164 104 W CB 0.622 29.569 29.460 -0.856 0.000 1.422 104 W HN 0.863 nan 8.180 nan 0.000 0.572 105 F N -0.181 119.852 119.950 0.138 0.000 3.091 105 F HA -0.347 4.182 4.527 0.002 0.000 0.288 105 F C 1.222 177.079 175.800 0.095 0.000 0.907 105 F CA 0.196 58.153 58.000 -0.071 0.000 1.028 105 F CB -1.616 37.418 39.000 0.057 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 4.489 4.320 0.002 0.000 0.215 106 A C 0.320 177.856 177.584 -0.080 0.000 1.170 106 A CA 1.078 53.141 52.037 0.043 0.000 0.656 106 A CB 0.049 19.036 19.000 -0.021 0.000 0.821 106 A HN 0.448 nan 8.150 nan 0.000 0.449 107 Y N -2.573 117.756 120.300 0.048 0.000 2.446 107 Y HA 0.502 5.053 4.550 0.002 0.000 0.345 107 Y C -0.926 174.998 175.900 0.040 0.000 0.984 107 Y CA -0.926 57.219 58.100 0.075 0.000 1.058 107 Y CB 1.371 39.783 38.460 -0.080 0.000 1.220 107 Y HN 0.268 nan 8.280 nan 0.000 0.455 108 W N 0.949 122.308 121.300 0.099 0.000 2.736 108 W HA 0.664 5.326 4.660 0.002 0.000 0.335 108 W C 0.271 176.833 176.519 0.073 0.000 1.059 108 W CA -1.165 56.210 57.345 0.050 0.000 1.226 108 W CB 1.594 31.019 29.460 -0.059 0.000 1.416 108 W HN 0.681 nan 8.180 nan 0.000 0.505 109 G N 0.729 109.706 108.800 0.295 0.000 2.634 109 G HA2 0.080 4.042 3.960 0.002 0.000 0.255 109 G HA3 0.080 4.042 3.960 0.002 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 4.450 4.340 0.002 0.000 0.204 110 Q C 1.070 177.188 176.000 0.197 0.000 0.981 110 Q CA 1.339 57.245 55.803 0.172 0.000 0.856 110 Q CB -0.339 28.448 28.738 0.081 0.000 0.902 110 Q HN 1.442 nan 8.270 nan 0.000 0.425 111 G N -0.212 108.639 108.800 0.086 0.000 2.906 111 G HA2 -0.126 3.835 3.960 0.002 0.000 0.686 111 G HA3 -0.126 3.835 3.960 0.002 0.000 0.686 111 G C -0.820 173.992 174.900 -0.145 0.000 1.170 111 G CA -0.247 44.690 45.100 -0.272 0.000 0.775 111 G HN 0.153 nan 8.290 nan 0.000 0.630 112 T N 2.050 116.547 114.554 -0.096 0.000 2.823 112 T HA 0.565 4.917 4.350 0.002 0.000 0.279 112 T C -0.080 174.630 174.700 0.017 0.000 0.998 112 T CA -0.446 61.654 62.100 0.001 0.000 0.994 112 T CB 1.622 70.538 68.868 0.080 0.000 0.960 112 T HN 1.015 nan 8.240 nan 0.000 0.448 113 L N 6.210 127.428 121.223 -0.008 0.000 2.255 113 L HA 0.575 4.917 4.340 0.002 0.000 0.289 113 L C -0.265 176.626 176.870 0.035 0.000 1.046 113 L CA -0.628 54.210 54.840 -0.003 0.000 0.816 113 L CB 0.319 42.346 42.059 -0.053 0.000 1.197 113 L HN 0.496 nan 8.230 nan 0.000 0.427 114 V N 2.096 122.080 119.914 0.116 0.000 2.481 114 V HA 0.755 4.876 4.120 0.002 0.000 0.286 114 V C -0.014 176.132 176.094 0.086 0.000 1.042 114 V CA -0.156 62.209 62.300 0.108 0.000 0.928 114 V CB 1.232 33.155 31.823 0.168 0.000 0.986 114 V HN 0.802 nan 8.190 nan 0.000 0.462 115 T N 4.884 119.470 114.554 0.054 0.000 2.840 115 T HA 0.557 4.909 4.350 0.002 0.000 0.287 115 T C -0.305 174.454 174.700 0.099 0.000 0.991 115 T CA -0.421 61.718 62.100 0.066 0.000 0.964 115 T CB 1.301 70.160 68.868 -0.015 0.000 0.954 115 T HN 1.185 nan 8.240 nan 0.000 0.438 116 V N 1.263 121.249 119.914 0.120 0.000 2.333 116 V HA 0.912 5.034 4.120 0.002 0.000 0.274 116 V C 0.032 176.209 176.094 0.138 0.000 1.028 116 V CA -0.441 61.926 62.300 0.112 0.000 0.851 116 V CB 0.681 32.560 31.823 0.093 0.000 1.000 116 V HN 0.840 nan 8.190 nan 0.000 0.456 117 S N 2.514 118.306 115.700 0.153 0.000 2.578 117 S HA 0.520 4.991 4.470 0.002 0.000 0.272 117 S C 0.413 175.086 174.600 0.121 0.000 1.145 117 S CA 0.046 58.341 58.200 0.158 0.000 0.835 117 S CB 2.055 65.423 63.200 0.279 0.000 1.104 117 S HN 1.370 nan 8.310 nan 0.000 0.458 118 V N 1.253 121.202 119.914 0.059 0.000 2.878 118 V HA 0.468 4.589 4.120 0.002 0.000 0.250 118 V C 1.314 177.408 176.094 -0.000 0.000 1.075 118 V CA 0.791 63.108 62.300 0.028 0.000 1.096 118 V CB -1.541 30.282 31.823 0.001 0.000 0.724 118 V HN 1.045 nan 8.190 nan 0.000 0.467 119 A N 1.702 124.481 122.820 -0.069 0.000 2.587 119 A HA 0.184 4.505 4.320 0.002 0.000 0.233 119 A C 0.567 178.101 177.584 -0.083 0.000 1.049 119 A CA 0.400 52.277 52.037 -0.267 0.000 0.754 119 A CB -0.072 18.427 19.000 -0.835 0.000 0.977 119 A HN 0.428 nan 8.150 nan 0.000 0.509 120 K N 1.523 121.867 120.400 -0.094 0.000 2.172 120 K HA 0.276 4.597 4.320 0.002 0.000 0.276 120 K C 0.473 177.212 176.600 0.232 0.000 1.013 120 K CA -0.122 56.210 56.287 0.075 0.000 0.913 120 K CB 1.315 33.836 32.500 0.035 0.000 1.055 120 K HN 0.809 nan 8.250 nan 0.000 0.461 121 T N 1.081 115.831 114.554 0.325 0.000 2.853 121 T HA 0.120 4.472 4.350 0.002 0.000 0.298 121 T C -0.056 174.817 174.700 0.288 0.000 0.978 121 T CA -0.042 62.300 62.100 0.403 0.000 1.152 121 T CB -0.177 68.850 68.868 0.265 0.000 0.914 121 T HN 0.646 nan 8.240 nan 0.000 0.539 122 T N 4.132 118.881 114.554 0.325 0.000 2.886 122 T HA 0.668 5.020 4.350 0.002 0.000 0.292 122 T C -3.058 171.743 174.700 0.168 0.000 1.012 122 T CA -1.896 60.325 62.100 0.202 0.000 0.982 122 T CB 2.076 71.028 68.868 0.140 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 -2.601 174.660 177.300 -0.066 0.000 1.230 123 P CA -1.433 61.660 63.100 -0.010 0.000 0.788 123 P CB -0.057 31.669 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 -0.188 0.000 1.258 124 P CA -0.305 62.700 63.100 -0.159 0.000 0.811 124 P CB 0.728 32.194 31.700 -0.391 0.000 1.063 125 S N 0.199 115.742 115.700 -0.262 0.000 2.498 125 S HA 0.345 4.816 4.470 0.002 0.000 0.317 125 S C -0.446 173.703 174.600 -0.752 0.000 1.090 125 S CA -0.665 57.242 58.200 -0.489 0.000 1.089 125 S CB 0.914 63.791 63.200 -0.539 0.000 0.997 125 S HN 0.422 nan 8.310 nan 0.000 0.470 126 V N 5.398 124.939 119.914 -0.621 0.000 2.347 126 V HA 0.682 4.804 4.120 0.002 0.000 0.280 126 V C -1.724 174.141 176.094 -0.383 0.000 1.021 126 V CA -0.516 61.497 62.300 -0.479 0.000 0.847 126 V CB 0.118 31.782 31.823 -0.266 0.000 0.990 126 V HN 0.642 nan 8.190 nan 0.000 0.444 127 F N 8.593 128.543 119.950 -0.001 0.000 2.427 127 F HA 0.645 5.173 4.527 0.002 0.000 0.346 127 F C -1.944 173.869 175.800 0.022 0.000 1.120 127 F CA -3.104 54.903 58.000 0.013 0.000 1.033 127 F CB 1.541 40.552 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 -0.977 176.411 177.300 0.147 0.000 1.228 128 P CA -0.156 63.037 63.100 0.155 0.000 0.786 128 P CB 1.514 33.298 31.700 0.140 0.000 0.927 129 L N 1.777 123.078 121.223 0.131 0.000 2.388 129 L HA 0.604 4.946 4.340 0.002 0.000 0.267 129 L C 0.367 177.261 176.870 0.040 0.000 0.995 129 L CA -0.747 54.144 54.840 0.085 0.000 0.864 129 L CB 1.468 43.572 42.059 0.074 0.000 1.216 129 L HN 0.373 nan 8.230 nan 0.000 0.430 130 A N 4.293 127.146 122.820 0.056 0.000 2.299 130 A HA 0.949 5.270 4.320 0.002 0.000 0.332 130 A C -2.549 175.070 177.584 0.059 0.000 1.131 130 A CA -1.593 50.475 52.037 0.052 0.000 0.844 130 A CB 0.696 19.816 19.000 0.199 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 0.096 0.000 1.227 131 P CA 0.185 63.330 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 1.023 109.858 108.800 0.060 0.000 2.664 132 G HA2 0.133 4.095 3.960 0.002 0.000 0.242 132 G HA3 0.133 4.095 3.960 0.002 0.000 0.242 132 G C 1.243 176.177 174.900 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 0.512 116.239 115.700 0.044 0.000 2.368 133 S HA -0.044 4.427 4.470 0.002 0.000 0.225 133 S C 1.995 176.612 174.600 0.028 0.000 1.030 133 S CA 1.132 59.353 58.200 0.035 0.000 0.999 133 S CB -0.302 62.912 63.200 0.024 0.000 0.844 133 S HN 1.253 nan 8.310 nan 0.000 0.459 134 A N 1.598 124.432 122.820 0.024 0.000 2.711 134 A HA 0.670 4.991 4.320 0.002 0.000 0.242 134 A C 0.545 178.141 177.584 0.021 0.000 1.607 134 A CA 0.184 52.232 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 0.850 nan 8.150 nan 0.000 0.628 135 A N -0.054 122.783 122.820 0.028 0.000 2.401 135 A HA 0.717 5.038 4.320 0.002 0.000 0.310 135 A C -0.370 177.232 177.584 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 4.803 4.340 0.002 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 0.023 0.000 0.835 136 Q CB 1.957 30.704 28.738 0.015 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 0.052 4.404 4.350 0.002 0.000 0.321 137 T C 0.073 174.786 174.700 0.021 0.000 1.080 137 T CA 0.058 62.175 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 0.444 nan 8.240 nan 0.000 0.543 138 N N -0.326 118.388 118.700 0.022 0.000 3.157 138 N HA 0.319 5.061 4.740 0.002 0.000 0.291 138 N C 1.153 176.671 175.510 0.013 0.000 1.515 138 N CA -0.657 52.401 53.050 0.013 0.000 0.807 138 N CB 1.598 40.090 38.487 0.007 0.000 1.672 138 N HN 0.538 nan 8.380 nan 0.000 0.592 139 S N -0.434 115.270 115.700 0.006 0.000 2.395 139 S HA 0.121 4.593 4.470 0.002 0.000 0.225 139 S C 0.754 175.358 174.600 0.006 0.000 1.027 139 S CA 1.140 59.343 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 0.447 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 5.136 4.480 0.002 0.000 0.304 140 M C -1.264 175.031 176.300 -0.010 0.000 1.233 140 M CA -0.764 54.529 55.300 -0.012 0.000 0.851 140 M CB 2.203 34.783 32.600 -0.034 0.000 1.723 140 M HN -0.027 nan 8.290 nan 0.000 0.493 141 V N 0.986 120.883 119.914 -0.028 0.000 2.760 141 V HA 0.869 4.990 4.120 0.002 0.000 0.309 141 V C -1.394 174.614 176.094 -0.143 0.000 1.077 141 V CA -0.145 62.132 62.300 -0.039 0.000 0.910 141 V CB 2.174 34.029 31.823 0.053 0.000 1.008 141 V HN 0.968 nan 8.190 nan 0.000 0.424 142 T N 5.733 120.185 114.554 -0.170 0.000 2.824 142 T HA 0.758 5.109 4.350 0.002 0.000 0.282 142 T C -0.359 174.159 174.700 -0.303 0.000 0.993 142 T CA -0.562 61.389 62.100 -0.248 0.000 0.967 142 T CB 1.359 70.113 68.868 -0.190 0.000 0.960 142 T HN 0.621 nan 8.240 nan 0.000 0.441 143 L N 2.334 123.302 121.223 -0.424 0.000 2.818 143 L HA 0.995 5.336 4.340 0.002 0.000 0.230 143 L C 0.964 177.668 176.870 -0.276 0.000 2.013 143 L CA -1.057 53.538 54.840 -0.408 0.000 2.420 143 L CB 0.353 42.049 42.059 -0.606 0.000 2.612 143 L HN 1.143 nan 8.230 nan 0.000 0.595 144 G N -0.807 107.923 108.800 -0.116 0.000 2.375 144 G HA2 0.250 4.211 3.960 0.002 0.000 0.663 144 G HA3 0.250 4.211 3.960 0.002 0.000 0.663 144 G C -1.285 173.844 174.900 0.382 0.000 1.391 144 G CA -0.547 44.709 45.100 0.261 0.000 0.949 144 G HN 1.006 nan 8.290 nan 0.000 0.646 145 C N -0.408 119.136 119.300 0.407 0.000 3.154 145 C HA 0.957 5.418 4.460 0.002 0.000 0.312 145 C C -0.136 174.931 174.990 0.129 0.000 1.349 145 C CA -0.830 58.303 59.018 0.192 0.000 1.518 145 C CB 1.076 28.867 27.740 0.084 0.000 1.934 145 C HN 1.986 nan 8.230 nan 0.000 0.462 146 L N 0.593 121.874 121.223 0.098 0.000 2.365 146 L HA 0.944 5.285 4.340 0.002 0.000 0.273 146 L C -1.165 175.704 176.870 -0.003 0.000 1.000 146 L CA -0.565 54.321 54.840 0.077 0.000 0.819 146 L CB 1.893 44.022 42.059 0.117 0.000 1.284 146 L HN 0.627 nan 8.230 nan 0.000 0.418 147 V N 3.765 123.668 119.914 -0.017 0.000 2.350 147 V HA 0.463 4.584 4.120 0.002 0.000 0.276 147 V C 0.036 176.156 176.094 0.044 0.000 1.028 147 V CA -0.352 61.894 62.300 -0.091 0.000 0.860 147 V CB 1.101 32.824 31.823 -0.168 0.000 0.990 147 V HN 0.826 nan 8.190 nan 0.000 0.453 148 K N 3.064 123.457 120.400 -0.013 0.000 2.328 148 K HA 0.637 4.958 4.320 0.002 0.000 0.246 148 K C 0.654 177.339 176.600 0.141 0.000 0.955 148 K CA -0.073 56.280 56.287 0.109 0.000 0.817 148 K CB 1.839 34.408 32.500 0.115 0.000 1.208 148 K HN 0.910 nan 8.250 nan 0.000 0.432 149 G N 3.012 111.902 108.800 0.151 0.000 2.371 149 G HA2 -0.271 3.690 3.960 0.002 0.000 0.299 149 G HA3 -0.271 3.690 3.960 0.002 0.000 0.299 149 G C -0.739 174.241 174.900 0.133 0.000 1.014 149 G CA 1.283 46.440 45.100 0.095 0.000 1.097 149 G HN 0.578 nan 8.290 nan 0.000 0.512 150 Y N -2.071 118.255 120.300 0.042 0.000 2.630 150 Y HA 0.897 5.448 4.550 0.003 0.000 0.337 150 Y C -0.531 175.529 175.900 0.266 0.000 1.051 150 Y CA -3.453 54.644 58.100 -0.005 0.000 1.121 150 Y CB 1.461 39.739 38.460 -0.303 0.000 1.299 150 Y HN 0.488 nan 8.280 nan 0.000 0.498 151 F N 2.455 122.478 119.950 0.122 0.000 2.690 151 F HA 0.603 5.131 4.527 0.002 0.000 0.311 151 F C -3.095 172.926 175.800 0.368 0.000 1.111 151 F CA -1.781 56.346 58.000 0.211 0.000 1.003 151 F CB 2.244 41.315 39.000 0.118 0.000 1.283 151 F HN 0.486 nan 8.300 nan 0.000 0.442 152 P HA 0.256 nan 4.420 nan 0.000 0.325 152 P C -0.990 176.147 177.300 -0.272 0.000 1.298 152 P CA -0.240 62.270 63.100 -0.983 0.000 0.771 152 P CB 1.213 32.246 31.700 -1.110 0.000 1.389 153 E N 0.344 120.233 120.200 -0.519 0.000 2.390 153 E HA 0.233 4.585 4.350 0.002 0.000 0.261 153 E C -1.798 174.696 176.600 -0.176 0.000 1.076 153 E CA -0.973 55.201 56.400 -0.377 0.000 0.905 153 E CB 0.004 29.363 29.700 -0.568 0.000 0.984 153 E HN 0.410 nan 8.360 nan 0.000 0.427 154 P HA 0.432 nan 4.420 nan 0.000 0.310 154 P C -1.048 176.284 177.300 0.053 0.000 1.292 154 P CA -0.656 62.428 63.100 -0.028 0.000 0.861 154 P CB 1.791 33.454 31.700 -0.062 0.000 1.337 155 V N -0.399 119.516 119.914 0.002 0.000 2.808 155 V HA 0.508 4.630 4.120 0.002 0.000 0.308 155 V C -0.385 175.659 176.094 -0.084 0.000 1.099 155 V CA -0.340 61.908 62.300 -0.085 0.000 0.920 155 V CB 2.218 33.825 31.823 -0.361 0.000 1.014 155 V HN 0.904 nan 8.190 nan 0.000 0.425 156 T N 2.758 117.258 114.554 -0.089 0.000 2.829 156 T HA 0.821 5.172 4.350 0.002 0.000 0.280 156 T C -0.823 173.815 174.700 -0.104 0.000 0.999 156 T CA -0.452 61.603 62.100 -0.075 0.000 0.983 156 T CB 1.556 70.389 68.868 -0.060 0.000 0.968 156 T HN 1.317 nan 8.240 nan 0.000 0.446 157 V N 1.118 120.975 119.914 -0.096 0.000 2.789 157 V HA 0.983 5.104 4.120 0.002 0.000 0.311 157 V C -0.540 175.471 176.094 -0.138 0.000 1.073 157 V CA -0.333 61.871 62.300 -0.160 0.000 0.921 157 V CB 1.671 33.385 31.823 -0.183 0.000 1.009 157 V HN 1.412 nan 8.190 nan 0.000 0.426 158 T N 0.728 115.147 114.554 -0.225 0.000 2.883 158 T HA 0.714 5.066 4.350 0.002 0.000 0.301 158 T C -1.478 173.061 174.700 -0.267 0.000 1.158 158 T CA -0.459 61.569 62.100 -0.121 0.000 1.007 158 T CB 1.718 70.563 68.868 -0.038 0.000 1.186 158 T HN 0.855 nan 8.240 nan 0.000 0.499 159 W N 1.201 122.496 121.300 -0.008 0.000 2.429 159 W HA 0.582 5.244 4.660 0.002 0.000 0.314 159 W C 0.180 176.697 176.519 -0.004 0.000 1.062 159 W CA -0.236 57.103 57.345 -0.010 0.000 1.211 159 W CB 0.736 30.185 29.460 -0.018 0.000 1.305 159 W HN 0.805 nan 8.180 nan 0.000 0.476 160 N N 2.135 120.954 118.700 0.197 0.000 2.714 160 N HA -0.232 4.509 4.740 0.002 0.000 0.253 160 N C 0.086 175.643 175.510 0.079 0.000 1.024 160 N CA 1.544 54.671 53.050 0.129 0.000 0.726 160 N CB -1.620 36.954 38.487 0.146 0.000 0.908 160 N HN 0.560 nan 8.380 nan 0.000 0.542 161 S N -2.622 113.100 115.700 0.035 0.000 3.521 161 S HA -0.156 4.315 4.470 0.002 0.000 0.362 161 S C 1.474 176.092 174.600 0.031 0.000 1.044 161 S CA 1.866 60.075 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 1.611 nan 8.310 nan 0.000 0.473 162 G N -0.676 108.157 108.800 0.054 0.000 2.241 162 G HA2 -0.362 3.599 3.960 0.002 0.000 0.244 162 G HA3 -0.362 3.599 3.960 0.002 0.000 0.244 162 G C 1.001 175.941 174.900 0.067 0.000 0.998 162 G CA 0.690 45.825 45.100 0.059 0.000 0.621 162 G HN 0.871 nan 8.290 nan 0.000 0.519 163 S N 0.004 115.745 115.700 0.069 0.000 2.365 163 S HA 0.034 4.505 4.470 0.002 0.000 0.225 163 S C 1.220 175.859 174.600 0.066 0.000 1.039 163 S CA 0.935 59.172 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 0.490 nan 8.310 nan 0.000 0.447 164 L N 2.408 123.690 121.223 0.098 0.000 2.283 164 L HA 0.198 4.540 4.340 0.002 0.000 0.287 164 L C 0.864 177.791 176.870 0.095 0.000 1.073 164 L CA -0.304 54.586 54.840 0.083 0.000 0.822 164 L CB 0.884 42.999 42.059 0.094 0.000 1.186 164 L HN 0.308 nan 8.230 nan 0.000 0.436 165 S N -0.860 114.872 115.700 0.054 0.000 2.663 165 S HA 0.058 4.529 4.470 0.002 0.000 0.247 165 S C 0.615 175.235 174.600 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 1.153 116.859 115.700 0.011 0.000 2.489 166 S HA 0.651 5.122 4.470 0.002 0.000 0.277 166 S C 1.056 175.638 174.600 -0.030 0.000 1.230 166 S CA 0.040 58.240 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 1.058 109.847 108.800 -0.017 0.000 2.157 167 G HA2 -0.210 3.752 3.960 0.002 0.000 0.239 167 G HA3 -0.210 3.752 3.960 0.002 0.000 0.239 167 G C 0.011 174.812 174.900 -0.165 0.000 0.982 167 G CA -0.137 44.906 45.100 -0.096 0.000 0.650 167 G HN 1.949 nan 8.290 nan 0.000 0.527 168 V N -2.132 117.767 119.914 -0.026 0.000 2.532 168 V HA 0.845 4.967 4.120 0.002 0.000 0.295 168 V C -0.098 176.157 176.094 0.267 0.000 1.041 168 V CA -1.113 61.186 62.300 -0.001 0.000 0.926 168 V CB 1.464 33.337 31.823 0.085 0.000 0.992 168 V HN 0.342 nan 8.190 nan 0.000 0.457 169 H N 1.877 120.962 119.070 0.026 0.000 3.013 169 H HA 0.489 5.047 4.556 0.003 0.000 0.326 169 H C -0.806 174.558 175.328 0.060 0.000 0.973 169 H CA -0.659 55.362 56.048 -0.045 0.000 1.369 169 H CB 2.093 31.813 29.762 -0.070 0.000 1.598 169 H HN 0.787 nan 8.280 nan 0.000 0.518 170 T N 4.354 118.956 114.554 0.079 0.000 2.794 170 T HA 0.283 4.635 4.350 0.002 0.000 0.280 170 T C -0.169 174.537 174.700 0.010 0.000 0.987 170 T CA -0.518 61.691 62.100 0.180 0.000 0.993 170 T CB 0.549 69.501 68.868 0.139 0.000 0.939 170 T HN 0.233 nan 8.240 nan 0.000 0.449 171 F N 4.200 124.210 119.950 0.100 0.000 2.397 171 F HA 0.398 4.926 4.527 0.002 0.000 0.331 171 F C -1.525 174.321 175.800 0.077 0.000 1.090 171 F CA -2.530 55.518 58.000 0.080 0.000 1.065 171 F CB 0.786 39.838 39.000 0.087 0.000 1.184 171 F HN 0.320 nan 8.300 nan 0.000 0.499 172 P HA 0.065 nan 4.420 nan 0.000 0.264 172 P C -0.622 176.796 177.300 0.198 0.000 1.193 172 P CA -0.129 63.059 63.100 0.147 0.000 0.763 172 P CB 0.604 32.365 31.700 0.102 0.000 0.810 173 A N 3.710 126.648 122.820 0.197 0.000 2.429 173 A HA 0.401 4.722 4.320 0.002 0.000 0.242 173 A C 0.400 178.138 177.584 0.257 0.000 1.088 173 A CA -0.099 52.093 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 0.523 nan 8.150 nan 0.000 0.501 174 V N -0.319 119.743 119.914 0.246 0.000 2.735 174 V HA 0.635 4.756 4.120 0.002 0.000 0.310 174 V C -0.404 175.720 176.094 0.050 0.000 1.061 174 V CA -1.054 61.336 62.300 0.150 0.000 0.913 174 V CB 1.656 33.534 31.823 0.092 0.000 1.005 174 V HN 0.892 nan 8.190 nan 0.000 0.428 175 L N 3.889 125.055 121.223 -0.095 0.000 2.261 175 L HA 0.561 4.903 4.340 0.002 0.000 0.289 175 L C -0.367 176.368 176.870 -0.226 0.000 1.059 175 L CA 0.120 54.724 54.840 -0.394 0.000 0.816 175 L CB 1.108 42.864 42.059 -0.506 0.000 1.191 175 L HN 1.080 nan 8.230 nan 0.000 0.431 176 Q N 3.537 123.212 119.800 -0.208 0.000 2.368 176 Q HA 0.180 4.521 4.340 0.002 0.000 0.256 176 Q C 0.190 176.099 176.000 -0.152 0.000 0.980 176 Q CA 0.192 55.919 55.803 -0.127 0.000 0.887 176 Q CB 0.950 29.645 28.738 -0.071 0.000 1.221 176 Q HN 0.687 nan 8.270 nan 0.000 0.458 177 S N 5.221 120.841 115.700 -0.132 0.000 3.245 177 S HA -0.215 4.256 4.470 0.002 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 -1.256 61.887 63.200 -0.096 0.000 0.969 177 S HN 0.862 nan 8.310 nan 0.000 0.493 178 D N -0.272 119.973 120.400 -0.258 0.000 3.012 178 D HA -0.185 4.457 4.640 0.002 0.000 0.222 178 D C -0.349 175.720 176.300 -0.385 0.000 1.167 178 D CA 1.618 55.385 54.000 -0.388 0.000 0.854 178 D CB -1.168 39.388 40.800 -0.406 0.000 1.107 178 D HN 0.646 nan 8.370 nan 0.000 0.421 179 L N 0.461 121.510 121.223 -0.290 0.000 2.528 179 L HA 0.311 4.652 4.340 0.002 0.000 0.267 179 L C -0.190 176.522 176.870 -0.263 0.000 0.961 179 L CA -0.883 53.848 54.840 -0.182 0.000 0.866 179 L CB 1.260 43.258 42.059 -0.101 0.000 1.248 179 L HN -0.168 nan 8.230 nan 0.000 0.404 180 Y N 1.280 121.389 120.300 -0.319 0.000 2.299 180 Y HA 0.481 5.032 4.550 0.002 0.000 0.335 180 Y C 0.898 176.604 175.900 -0.324 0.000 1.287 180 Y CA 0.144 57.983 58.100 -0.435 0.000 1.424 180 Y CB 1.537 39.527 38.460 -0.784 0.000 1.326 180 Y HN 0.481 nan 8.280 nan 0.000 0.567 181 T N 2.686 117.343 114.554 0.172 0.000 3.435 181 T HA 0.565 4.916 4.350 0.002 0.000 0.344 181 T C -1.798 173.072 174.700 0.284 0.000 1.211 181 T CA -0.782 61.490 62.100 0.286 0.000 1.104 181 T CB 0.204 69.165 68.868 0.155 0.000 1.196 181 T HN 0.666 nan 8.240 nan 0.000 0.471 182 L N 1.707 123.108 121.223 0.297 0.000 2.397 182 L HA 1.069 5.411 4.340 0.002 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 0.226 0.000 0.859 182 L CB 1.712 43.919 42.059 0.248 0.000 1.468 182 L HN 0.798 nan 8.230 nan 0.000 0.411 183 S N -0.593 115.212 115.700 0.175 0.000 2.546 183 S HA 0.864 5.336 4.470 0.002 0.000 0.274 183 S C -0.801 173.973 174.600 0.290 0.000 1.121 183 S CA -0.415 57.876 58.200 0.151 0.000 0.887 183 S CB 1.379 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 1.073 116.955 115.700 0.304 0.000 2.538 184 S HA 0.814 5.286 4.470 0.002 0.000 0.288 184 S C -0.565 174.321 174.600 0.477 0.000 1.108 184 S CA -0.334 58.137 58.200 0.453 0.000 0.971 184 S CB 1.308 64.771 63.200 0.438 0.000 1.041 184 S HN 1.396 nan 8.310 nan 0.000 0.483 185 S N 2.814 118.731 115.700 0.363 0.000 2.648 185 S HA 0.938 5.409 4.470 0.002 0.000 0.305 185 S C -0.513 173.926 174.600 -0.269 0.000 1.094 185 S CA -0.567 57.670 58.200 0.062 0.000 0.983 185 S CB 1.255 64.478 63.200 0.039 0.000 1.101 185 S HN 0.832 nan 8.310 nan 0.000 0.514 186 V N -0.261 119.300 119.914 -0.588 0.000 3.119 186 V HA 0.889 5.010 4.120 0.002 0.000 0.311 186 V C -0.551 175.247 176.094 -0.494 0.000 1.259 186 V CA -0.902 60.961 62.300 -0.729 0.000 1.067 186 V CB 1.567 32.659 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 -0.407 0.000 3.291 187 T HA 0.657 5.008 4.350 0.002 0.000 0.344 187 T C -0.978 173.592 174.700 -0.216 0.000 1.293 187 T CA -0.330 61.599 62.100 -0.284 0.000 1.108 187 T CB 1.613 70.341 68.868 -0.234 0.000 1.231 187 T HN 1.484 nan 8.240 nan 0.000 0.474 188 V N -0.060 119.758 119.914 -0.160 0.000 3.226 188 V HA 0.867 4.988 4.120 0.002 0.000 0.304 188 V C -3.299 172.776 176.094 -0.031 0.000 1.336 188 V CA -3.142 59.105 62.300 -0.089 0.000 1.066 188 V CB 1.769 33.547 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 0.801 178.133 177.300 0.055 0.000 1.209 189 P CA 0.474 63.586 63.100 0.019 0.000 0.763 189 P CB 0.940 32.652 31.700 0.020 0.000 0.816 190 S N 1.659 117.392 115.700 0.054 0.000 2.420 190 S HA -0.203 4.268 4.470 0.002 0.000 0.237 190 S C 1.889 176.541 174.600 0.087 0.000 1.023 190 S CA 1.876 60.128 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 2.644 118.378 115.700 0.057 0.000 2.349 191 S HA -0.210 4.261 4.470 0.002 0.000 0.216 191 S C 2.251 176.885 174.600 0.058 0.000 1.033 191 S CA 1.828 60.052 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 0.691 nan 8.310 nan 0.000 0.426 192 T N -3.009 111.590 114.554 0.076 0.000 2.792 192 T HA -0.188 4.164 4.350 0.002 0.000 0.268 192 T C 0.198 175.007 174.700 0.183 0.000 1.059 192 T CA 1.181 63.343 62.100 0.102 0.000 1.136 192 T CB -0.700 68.224 68.868 0.093 0.000 0.846 192 T HN 0.657 nan 8.240 nan 0.000 0.489 193 W N 2.000 123.293 121.300 -0.011 0.000 2.915 193 W HA 0.534 5.195 4.660 0.003 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 2.063 31.514 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 0.908 177.963 177.300 -0.408 0.000 1.494 194 P CA 0.508 62.891 63.100 -1.195 0.000 0.961 194 P CB 0.213 30.972 31.700 -1.568 0.000 1.493 195 S N -0.573 115.005 115.700 -0.203 0.000 2.365 195 S HA -0.157 4.315 4.470 0.002 0.000 0.225 195 S C 0.939 175.515 174.600 -0.040 0.000 1.039 195 S CA 0.912 59.054 58.200 -0.097 0.000 1.033 195 S CB -0.746 62.428 63.200 -0.044 0.000 0.887 195 S HN 0.288 nan 8.310 nan 0.000 0.447 196 E N 0.302 120.515 120.200 0.022 0.000 2.267 196 E HA 0.487 4.839 4.350 0.002 0.000 0.258 196 E C -0.493 176.191 176.600 0.140 0.000 1.074 196 E CA -0.491 55.953 56.400 0.074 0.000 0.915 196 E CB 1.148 30.906 29.700 0.097 0.000 1.186 196 E HN 0.226 nan 8.360 nan 0.000 0.439 197 T N -0.084 114.564 114.554 0.156 0.000 2.859 197 T HA 0.477 4.829 4.350 0.002 0.000 0.281 197 T C -1.045 173.804 174.700 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 3.744 123.849 119.914 0.318 0.000 2.735 198 V HA 0.839 4.960 4.120 0.002 0.000 0.310 198 V C -0.031 176.229 176.094 0.275 0.000 1.061 198 V CA -0.633 61.817 62.300 0.251 0.000 0.913 198 V CB 2.143 34.031 31.823 0.108 0.000 1.005 198 V HN 1.108 nan 8.190 nan 0.000 0.428 199 T N 3.224 117.956 114.554 0.297 0.000 3.097 199 T HA 0.389 4.740 4.350 0.002 0.000 0.332 199 T C -0.690 174.025 174.700 0.025 0.000 1.269 199 T CA -0.469 61.741 62.100 0.183 0.000 1.076 199 T CB 0.880 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 4.646 123.721 119.300 -0.376 0.000 2.350 200 C HA 0.770 5.231 4.460 0.002 0.000 0.348 200 C C 0.043 174.737 174.990 -0.493 0.000 1.260 200 C CA -0.973 57.471 59.018 -0.956 0.000 1.966 200 C CB -0.308 26.422 27.740 -1.683 0.000 2.380 200 C HN 0.828 nan 8.230 nan 0.000 0.535 201 N N 2.848 121.294 118.700 -0.423 0.000 2.558 201 N HA 0.353 5.095 4.740 0.002 0.000 0.242 201 N C -0.917 174.440 175.510 -0.255 0.000 0.979 201 N CA -0.200 52.701 53.050 -0.249 0.000 0.931 201 N CB 1.933 40.327 38.487 -0.155 0.000 1.122 201 N HN 0.732 nan 8.380 nan 0.000 0.508 202 V N 1.472 121.246 119.914 -0.234 0.000 2.427 202 V HA 0.792 4.914 4.120 0.002 0.000 0.286 202 V C -0.511 175.492 176.094 -0.152 0.000 1.034 202 V CA -0.480 61.692 62.300 -0.213 0.000 0.893 202 V CB 0.975 32.654 31.823 -0.240 0.000 0.982 202 V HN 0.733 nan 8.190 nan 0.000 0.452 203 A N 5.465 128.208 122.820 -0.128 0.000 2.356 203 A HA 0.639 4.961 4.320 0.002 0.000 0.310 203 A C -0.774 176.783 177.584 -0.045 0.000 1.075 203 A CA -0.521 51.468 52.037 -0.079 0.000 0.746 203 A CB 1.027 19.985 19.000 -0.071 0.000 1.221 203 A HN 1.082 nan 8.150 nan 0.000 0.443 204 H N 5.559 124.545 119.070 -0.140 0.000 2.716 204 H HA 0.250 4.807 4.556 0.002 0.000 0.260 204 H C -2.099 173.185 175.328 -0.073 0.000 1.280 204 H CA -1.743 54.226 56.048 -0.132 0.000 1.506 204 H CB 1.737 31.409 29.762 -0.151 0.000 1.514 204 H HN 0.514 nan 8.280 nan 0.000 0.502 205 P HA -0.218 nan 4.420 nan 0.000 0.215 205 P C 1.472 178.611 177.300 -0.267 0.000 1.157 205 P CA 1.806 64.796 63.100 -0.184 0.000 0.874 205 P CB 0.243 31.854 31.700 -0.149 0.000 0.790 206 A N 1.034 123.551 122.820 -0.505 0.000 1.929 206 A HA -0.241 4.081 4.320 0.002 0.000 0.221 206 A C 2.297 179.733 177.584 -0.247 0.000 1.211 206 A CA 3.243 55.000 52.037 -0.467 0.000 0.657 206 A CB -1.687 16.887 19.000 -0.709 0.000 0.827 206 A HN 0.496 nan 8.150 nan 0.000 0.462 207 S N -2.043 113.549 115.700 -0.180 0.000 2.572 207 S HA 0.326 4.797 4.470 0.002 0.000 0.228 207 S C 0.490 175.129 174.600 0.065 0.000 0.963 207 S CA 0.749 59.023 58.200 0.122 0.000 0.939 207 S CB -0.369 63.060 63.200 0.383 0.000 0.804 207 S HN 0.992 nan 8.310 nan 0.000 0.480 208 S N 0.768 116.462 115.700 -0.009 0.000 3.614 208 S HA -0.129 4.342 4.470 0.002 0.000 0.360 208 S C 0.061 174.670 174.600 0.015 0.000 1.023 208 S CA 1.006 59.202 58.200 -0.007 0.000 1.114 208 S CB -2.384 60.816 63.200 -0.001 0.000 0.907 208 S HN 0.794 nan 8.310 nan 0.000 0.470 209 T N 1.072 115.647 114.554 0.034 0.000 2.893 209 T HA 0.707 5.058 4.350 0.002 0.000 0.291 209 T C -0.340 174.361 174.700 0.001 0.000 1.028 209 T CA -0.774 61.342 62.100 0.028 0.000 0.995 209 T CB 2.280 71.179 68.868 0.052 0.000 1.051 209 T HN 0.280 nan 8.240 nan 0.000 0.470 210 K N 1.618 122.006 120.400 -0.021 0.000 2.535 210 K HA 0.692 5.014 4.320 0.002 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 2.680 122.545 119.914 -0.083 0.000 2.789 211 V HA 0.478 4.599 4.120 0.002 0.000 0.311 211 V C -1.232 174.799 176.094 -0.106 0.000 1.073 211 V CA -0.892 61.355 62.300 -0.088 0.000 0.921 211 V CB 2.213 33.972 31.823 -0.107 0.000 1.009 211 V HN 0.773 nan 8.190 nan 0.000 0.426 212 D N 3.210 123.561 120.400 -0.082 0.000 2.593 212 D HA 0.425 5.067 4.640 0.002 0.000 0.251 212 D C -0.812 175.452 176.300 -0.059 0.000 1.140 212 D CA -0.596 53.352 54.000 -0.085 0.000 0.855 212 D CB 2.389 43.156 40.800 -0.055 0.000 1.267 212 D HN 0.221 nan 8.370 nan 0.000 0.532 213 K N 1.669 122.024 120.400 -0.076 0.000 2.358 213 K HA 0.260 4.581 4.320 0.002 0.000 0.260 213 K C -0.215 176.398 176.600 0.021 0.000 0.956 213 K CA -0.630 55.645 56.287 -0.020 0.000 0.834 213 K CB 2.717 35.202 32.500 -0.025 0.000 1.102 213 K HN 0.301 nan 8.250 nan 0.000 0.431 214 K N 4.489 124.930 120.400 0.069 0.000 2.276 214 K HA 0.219 4.541 4.320 0.002 0.000 0.285 214 K C -0.091 176.614 176.600 0.175 0.000 1.062 214 K CA -0.560 55.802 56.287 0.125 0.000 0.918 214 K CB 0.558 33.129 32.500 0.118 0.000 1.055 214 K HN 0.385 nan 8.250 nan 0.000 0.477 215 I N 6.572 127.282 120.570 0.234 0.000 2.363 215 I HA 0.044 4.216 4.170 0.002 0.000 0.292 215 I C 0.091 176.474 176.117 0.443 0.000 1.075 215 I CA -0.253 61.203 61.300 0.260 0.000 1.333 215 I CB 0.323 38.411 38.000 0.147 0.000 1.415 215 I HN 0.377 nan 8.210 nan 0.000 0.502 216 V N 6.434 126.575 119.914 0.379 0.000 2.604 216 V HA 0.595 4.717 4.120 0.002 0.000 0.305 216 V C -2.371 173.940 176.094 0.362 0.000 1.043 216 V CA -2.239 60.278 62.300 0.361 0.000 0.888 216 V CB 1.476 33.406 31.823 0.178 0.000 0.995 216 V HN 0.563 nan 8.190 nan 0.000 0.429 217 P HA 0.017 nan 4.420 nan 0.000 0.256 217 P C -0.022 177.352 177.300 0.122 0.000 1.173 217 P CA 0.148 63.346 63.100 0.164 0.000 0.768 217 P CB 0.238 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 0.299 4.640 4.340 0.002 0.000 0.296 218 R C -0.836 175.498 176.300 0.056 0.000 1.047 218 R CA -0.188 55.968 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 1.578 122.000 120.400 0.036 0.000 2.340 219 D HA 0.443 5.085 4.640 0.002 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 4.462 4.460 0.002 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