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_F DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGTE LVRPGASVIL ScKASGYTFT SYWINWVKQR PGQGLEWVGN DATA SEQUENCE IFPSDSYTNY NQKFKDKATL TVDKSSSTAY MQVNSPTSED SAVYYcTRGA DATA SEQUENCE RDTWFAYWGQ GTLVTVSVAK TTPPSVFPLA PGSAAQTNSM VTLGCLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS STWPSETVTC DATA SEQUENCE NVAHPASSTK VDKKIVPRDC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.007 176.000 0.012 0.000 1.003 1 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 1 Q CB 0.000 28.755 28.738 0.027 0.000 1.108 2 V N 2.043 121.951 119.914 -0.011 0.000 3.099 2 V HA 0.352 4.471 4.120 -0.000 0.000 0.249 2 V C -2.399 173.635 176.094 -0.100 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 -0.478 0.000 1.099 2 V HN 0.890 nan 8.190 nan 0.000 0.486 3 Q N 5.790 125.584 119.800 -0.011 0.000 2.423 3 Q HA 0.752 5.091 4.340 -0.000 0.000 0.278 3 Q C -1.227 174.798 176.000 0.041 0.000 1.097 3 Q CA -0.884 54.938 55.803 0.031 0.000 0.809 3 Q CB 3.309 32.074 28.738 0.045 0.000 1.391 3 Q HN 0.776 nan 8.270 nan 0.000 0.428 4 L N 1.924 123.174 121.223 0.045 0.000 2.337 4 L HA 0.380 4.720 4.340 -0.000 0.000 0.269 4 L C -0.482 176.401 176.870 0.022 0.000 1.018 4 L CA -0.449 54.407 54.840 0.026 0.000 0.876 4 L CB 1.299 43.359 42.059 0.003 0.000 1.236 4 L HN 0.486 nan 8.230 nan 0.000 0.436 5 Q N 4.563 124.365 119.800 0.003 0.000 2.294 5 Q HA 0.325 4.665 4.340 -0.000 0.000 0.257 5 Q C -1.043 174.950 176.000 -0.012 0.000 0.955 5 Q CA -0.246 55.556 55.803 -0.001 0.000 0.936 5 Q CB 1.299 30.030 28.738 -0.011 0.000 1.188 5 Q HN 0.644 nan 8.270 nan 0.000 0.420 6 Q N 2.887 122.690 119.800 0.006 0.000 2.309 6 Q HA 0.561 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 -2.353 53.457 55.803 0.012 0.000 0.834 6 Q CB 1.436 30.190 28.738 0.026 0.000 1.345 6 Q HN 0.362 nan 8.270 nan 0.000 0.414 7 P HA -0.128 nan 4.420 nan 0.000 0.266 7 P C 0.609 177.907 177.300 -0.004 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 0.009 0.000 0.806 8 G N 1.715 110.501 108.800 -0.023 0.000 2.430 8 G HA2 0.003 3.963 3.960 -0.000 0.000 0.216 8 G HA3 0.003 3.963 3.960 -0.000 0.000 0.216 8 G C -0.108 174.765 174.900 -0.045 0.000 1.146 8 G CA 0.603 45.682 45.100 -0.036 0.000 0.793 8 G HN 0.579 nan 8.290 nan 0.000 0.537 9 T N -0.483 114.041 114.554 -0.050 0.000 2.883 9 T HA 0.671 5.021 4.350 -0.000 0.000 0.301 9 T C -1.619 173.060 174.700 -0.035 0.000 1.158 9 T CA -0.798 61.269 62.100 -0.056 0.000 1.007 9 T CB 2.952 71.757 68.868 -0.105 0.000 1.186 9 T HN -0.027 nan 8.240 nan 0.000 0.499 10 E N 1.151 121.337 120.200 -0.023 0.000 2.291 10 E HA 0.421 4.771 4.350 -0.000 0.000 0.276 10 E C -1.741 174.858 176.600 -0.001 0.000 0.896 10 E CA -0.747 55.650 56.400 -0.006 0.000 0.774 10 E CB 2.967 32.672 29.700 0.008 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 0.007 0.000 2.329 11 L HA 0.655 4.995 4.340 -0.000 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 0.052 0.000 1.257 11 L HN 0.345 nan 8.230 nan 0.000 0.424 12 V N 5.403 125.359 119.914 0.070 0.000 2.932 12 V HA 0.566 4.685 4.120 -0.000 0.000 0.307 12 V C -0.640 175.496 176.094 0.070 0.000 1.147 12 V CA -0.817 61.519 62.300 0.059 0.000 0.951 12 V CB 2.363 34.208 31.823 0.036 0.000 1.031 12 V HN 0.779 nan 8.190 nan 0.000 0.426 13 R N 6.026 126.560 120.500 0.058 0.000 2.442 13 R HA 0.281 4.621 4.340 -0.000 0.000 0.291 13 R C -2.426 173.900 176.300 0.044 0.000 1.069 13 R CA -1.545 54.587 56.100 0.053 0.000 1.022 13 R CB 0.515 30.839 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 0.520 177.836 177.300 0.027 0.000 1.168 14 P CA 0.783 63.906 63.100 0.038 0.000 0.759 14 P CB 0.313 32.035 31.700 0.036 0.000 0.782 15 G N 1.059 109.873 108.800 0.023 0.000 2.198 15 G HA2 -0.016 3.943 3.960 -0.000 0.000 0.257 15 G HA3 -0.016 3.943 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 0.057 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 -0.807 122.020 122.820 0.012 0.000 2.384 16 A HA 0.896 5.216 4.320 -0.000 0.000 0.312 16 A C 0.400 177.983 177.584 -0.001 0.000 1.113 16 A CA 0.473 52.514 52.037 0.007 0.000 0.779 16 A CB 1.610 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 0.014 115.709 115.700 -0.009 0.000 2.523 17 S HA 0.469 4.939 4.470 -0.000 0.000 0.275 17 S C -0.472 174.113 174.600 -0.025 0.000 1.281 17 S CA -0.257 57.930 58.200 -0.021 0.000 1.050 17 S CB 0.124 63.307 63.200 -0.027 0.000 0.937 17 S HN 0.675 nan 8.310 nan 0.000 0.492 18 V N 6.462 126.351 119.914 -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 -0.074 0.000 1.024 18 V CA -0.667 61.600 62.300 -0.054 0.000 0.861 18 V CB 1.396 33.174 31.823 -0.076 0.000 0.985 18 V HN 0.748 nan 8.190 nan 0.000 0.436 19 I N 6.069 126.614 120.570 -0.041 0.000 2.362 19 I HA 0.434 4.604 4.170 -0.000 0.000 0.289 19 I C -0.258 175.870 176.117 0.018 0.000 0.994 19 I CA -0.126 61.166 61.300 -0.014 0.000 1.158 19 I CB 1.662 39.682 38.000 0.032 0.000 1.315 19 I HN 0.370 nan 8.210 nan 0.000 0.451 20 L N 6.049 127.264 121.223 -0.014 0.000 2.280 20 L HA 0.531 4.870 4.340 -0.000 0.000 0.287 20 L C 0.209 177.173 176.870 0.157 0.000 1.023 20 L CA -0.513 54.356 54.840 0.047 0.000 0.819 20 L CB 1.180 43.225 42.059 -0.023 0.000 1.212 20 L HN 0.661 nan 8.230 nan 0.000 0.420 21 S N 1.859 117.634 115.700 0.126 0.000 2.578 21 S HA 0.599 5.069 4.470 -0.000 0.000 0.283 21 S C -0.510 174.091 174.600 0.002 0.000 1.195 21 S CA -0.746 57.396 58.200 -0.096 0.000 1.050 21 S CB 1.943 65.065 63.200 -0.129 0.000 1.012 21 S HN 0.721 nan 8.310 nan 0.000 0.511 22 c N 3.501 122.038 118.600 -0.105 0.000 2.620 22 c HA 0.638 5.208 4.570 -0.000 0.000 0.356 22 c C -0.775 173.239 174.090 -0.128 0.000 1.082 22 c CA -0.583 55.709 56.329 -0.062 0.000 1.293 22 c CB 0.066 42.523 42.510 -0.089 0.000 1.836 22 c HN 1.116 nan 8.230 nan 0.000 0.453 23 K N 4.948 125.277 120.400 -0.118 0.000 2.293 23 K HA 0.718 5.038 4.320 -0.000 0.000 0.267 23 K C 0.284 176.834 176.600 -0.082 0.000 1.010 23 K CA -0.113 56.085 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 0.902 nan 8.250 nan 0.000 0.450 24 A N 2.618 125.382 122.820 -0.092 0.000 2.296 24 A HA 0.585 4.904 4.320 -0.000 0.000 0.264 24 A C -0.669 176.894 177.584 -0.034 0.000 1.097 24 A CA -0.086 51.985 52.037 0.057 0.000 0.811 24 A CB 0.378 19.520 19.000 0.237 0.000 1.072 24 A HN 0.904 nan 8.150 nan 0.000 0.495 25 S N -2.224 113.508 115.700 0.054 0.000 2.614 25 S HA 0.552 5.022 4.470 -0.000 0.000 0.280 25 S C 0.234 174.886 174.600 0.088 0.000 1.111 25 S CA 0.106 58.308 58.200 0.003 0.000 0.847 25 S CB 0.619 63.813 63.200 -0.010 0.000 1.079 25 S HN 2.670 nan 8.310 nan 0.000 0.452 26 G N 0.191 109.017 108.800 0.042 0.000 2.176 26 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.253 26 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.253 26 G C -0.234 174.744 174.900 0.129 0.000 0.979 26 G CA 1.149 46.288 45.100 0.065 0.000 0.641 26 G HN 2.284 nan 8.290 nan 0.000 0.530 27 Y N -1.952 118.311 120.300 -0.062 0.000 2.705 27 Y HA 0.725 5.275 4.550 -0.000 0.000 0.332 27 Y C -0.146 175.785 175.900 0.051 0.000 1.221 27 Y CA -0.918 57.160 58.100 -0.038 0.000 1.059 27 Y CB 0.423 38.782 38.460 -0.169 0.000 1.298 27 Y HN 0.110 nan 8.280 nan 0.000 0.459 28 T N 4.132 118.677 114.554 -0.015 0.000 2.855 28 T HA 0.076 4.425 4.350 -0.000 0.000 0.290 28 T C 0.693 175.236 174.700 -0.261 0.000 0.941 28 T CA 0.015 62.055 62.100 -0.100 0.000 1.030 28 T CB -0.617 68.282 68.868 0.052 0.000 0.935 28 T HN 0.621 nan 8.240 nan 0.000 0.564 29 F N 4.104 123.641 119.950 -0.689 0.000 2.063 29 F HA -0.288 4.239 4.527 -0.001 0.000 0.297 29 F C 2.536 178.178 175.800 -0.263 0.000 1.099 29 F CA 2.486 60.123 58.000 -0.605 0.000 1.220 29 F CB -0.760 38.007 39.000 -0.389 0.000 0.972 29 F HN 0.577 nan 8.300 nan 0.000 0.487 30 T N -3.327 111.054 114.554 -0.289 0.000 3.160 30 T HA 0.004 4.354 4.350 -0.000 0.000 0.257 30 T C 1.696 176.163 174.700 -0.388 0.000 1.147 30 T CA 0.940 62.801 62.100 -0.399 0.000 1.064 30 T CB -0.420 68.367 68.868 -0.134 0.000 0.949 30 T HN 0.239 nan 8.240 nan 0.000 0.526 31 S N -0.152 115.416 115.700 -0.220 0.000 2.535 31 S HA 0.322 4.792 4.470 -0.000 0.000 0.214 31 S C -0.543 173.843 174.600 -0.357 0.000 0.980 31 S CA -0.441 57.666 58.200 -0.155 0.000 0.907 31 S CB -0.075 63.060 63.200 -0.108 0.000 0.790 31 S HN 0.616 nan 8.310 nan 0.000 0.510 32 Y N -0.973 119.148 120.300 -0.299 0.000 2.512 32 Y HA 0.442 4.992 4.550 -0.000 0.000 0.348 32 Y C -0.388 175.277 175.900 -0.393 0.000 0.990 32 Y CA -1.791 56.231 58.100 -0.130 0.000 1.033 32 Y CB 0.794 39.306 38.460 0.088 0.000 1.259 32 Y HN 0.114 nan 8.280 nan 0.000 0.461 33 W N 2.901 124.289 121.300 0.147 0.000 2.093 33 W HA 0.448 5.108 4.660 -0.000 0.000 0.352 33 W C -0.662 175.883 176.519 0.044 0.000 1.294 33 W CA -0.005 57.419 57.345 0.132 0.000 1.290 33 W CB 0.464 30.123 29.460 0.332 0.000 1.149 33 W HN 0.072 nan 8.180 nan 0.000 0.606 34 I N 3.025 123.833 120.570 0.397 0.000 2.468 34 I HA 0.155 4.325 4.170 -0.000 0.000 0.285 34 I C -0.796 175.441 176.117 0.200 0.000 1.039 34 I CA -1.050 60.354 61.300 0.173 0.000 1.074 34 I CB 0.856 38.943 38.000 0.144 0.000 1.228 34 I HN 0.393 nan 8.210 nan 0.000 0.436 35 N N 5.590 124.311 118.700 0.035 0.000 2.408 35 N HA 0.323 5.063 4.740 -0.000 0.000 0.280 35 N C -1.376 174.131 175.510 -0.005 0.000 1.002 35 N CA -0.402 52.726 53.050 0.130 0.000 0.907 35 N CB 1.908 40.498 38.487 0.172 0.000 1.161 35 N HN 0.363 nan 8.380 nan 0.000 0.488 36 W N 2.053 123.301 121.300 -0.088 0.000 2.391 36 W HA 0.453 5.113 4.660 -0.000 0.000 0.311 36 W C 0.207 176.627 176.519 -0.165 0.000 1.087 36 W CA -0.627 56.651 57.345 -0.111 0.000 1.209 36 W CB 1.022 30.374 29.460 -0.179 0.000 1.273 36 W HN 0.014 nan 8.180 nan 0.000 0.482 37 V N 5.096 125.113 119.914 0.170 0.000 2.656 37 V HA 0.602 4.722 4.120 -0.000 0.000 0.307 37 V C -0.705 175.505 176.094 0.192 0.000 1.051 37 V CA -1.215 61.164 62.300 0.131 0.000 0.893 37 V CB 1.475 33.364 31.823 0.111 0.000 0.999 37 V HN 0.539 nan 8.190 nan 0.000 0.426 38 K N 5.448 125.875 120.400 0.046 0.000 2.164 38 K HA 0.690 5.010 4.320 -0.000 0.000 0.258 38 K C -0.965 175.600 176.600 -0.058 0.000 0.951 38 K CA -0.624 55.569 56.287 -0.157 0.000 0.844 38 K CB 1.789 34.148 32.500 -0.236 0.000 1.099 38 K HN 0.842 nan 8.250 nan 0.000 0.435 39 Q N 3.454 123.172 119.800 -0.136 0.000 2.268 39 Q HA 0.298 4.638 4.340 -0.000 0.000 0.266 39 Q C -1.489 174.470 176.000 -0.068 0.000 1.006 39 Q CA -0.782 55.013 55.803 -0.014 0.000 0.824 39 Q CB 1.755 30.568 28.738 0.125 0.000 1.306 39 Q HN 0.678 nan 8.270 nan 0.000 0.424 40 R N 3.363 123.849 120.500 -0.022 0.000 2.457 40 R HA 0.428 4.768 4.340 -0.000 0.000 0.284 40 R C -2.362 173.942 176.300 0.006 0.000 1.024 40 R CA -1.836 54.257 56.100 -0.012 0.000 1.025 40 R CB 0.857 31.167 30.300 0.017 0.000 1.063 40 R HN 0.467 nan 8.270 nan 0.000 0.493 41 P HA -0.124 nan 4.420 nan 0.000 0.255 41 P C -0.194 177.117 177.300 0.019 0.000 1.151 41 P CA 1.267 64.376 63.100 0.016 0.000 0.767 41 P CB 0.209 31.926 31.700 0.029 0.000 0.736 42 G N 2.496 111.303 108.800 0.013 0.000 2.370 42 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.293 42 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.293 42 G C -0.310 174.598 174.900 0.013 0.000 0.992 42 G CA -0.249 44.857 45.100 0.010 0.000 1.247 42 G HN 0.521 nan 8.290 nan 0.000 0.505 43 Q N -1.142 118.666 119.800 0.014 0.000 2.511 43 Q HA 0.649 4.989 4.340 -0.000 0.000 0.289 43 Q C 0.600 176.613 176.000 0.021 0.000 1.021 43 Q CA -0.327 55.488 55.803 0.021 0.000 0.785 43 Q CB 1.443 30.198 28.738 0.028 0.000 1.472 43 Q HN 0.730 nan 8.270 nan 0.000 0.411 44 G N 0.270 109.086 108.800 0.028 0.000 2.667 44 G HA2 0.446 4.406 3.960 -0.000 0.000 0.250 44 G HA3 0.446 4.406 3.960 -0.000 0.000 0.250 44 G C -0.089 174.838 174.900 0.046 0.000 1.212 44 G CA -0.418 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 -0.419 120.832 121.223 0.047 0.000 2.456 45 L HA 0.454 4.794 4.340 -0.000 0.000 0.257 45 L C 0.387 177.321 176.870 0.106 0.000 1.162 45 L CA -0.200 54.684 54.840 0.073 0.000 0.808 45 L CB 0.821 42.910 42.059 0.050 0.000 1.136 45 L HN 0.456 nan 8.230 nan 0.000 0.466 46 E N 0.577 120.857 120.200 0.133 0.000 2.281 46 E HA 0.099 4.448 4.350 -0.000 0.000 0.266 46 E C -1.717 174.995 176.600 0.186 0.000 0.893 46 E CA -0.617 55.897 56.400 0.191 0.000 0.798 46 E CB 1.838 31.683 29.700 0.243 0.000 1.245 46 E HN 0.402 nan 8.360 nan 0.000 0.410 47 W N 4.784 126.121 121.300 0.063 0.000 2.308 47 W HA 0.069 4.728 4.660 -0.001 0.000 0.324 47 W C 0.221 176.727 176.519 -0.023 0.000 1.387 47 W CA 0.159 57.525 57.345 0.036 0.000 1.250 47 W CB 0.642 30.135 29.460 0.056 0.000 1.257 47 W HN 0.356 nan 8.180 nan 0.000 0.554 48 V N 5.636 125.093 119.914 -0.762 0.000 2.374 48 V HA 0.417 4.536 4.120 -0.000 0.000 0.241 48 V C 1.222 176.568 176.094 -1.246 0.000 1.034 48 V CA 1.493 63.189 62.300 -1.006 0.000 1.037 48 V CB -0.866 30.482 31.823 -0.791 0.000 0.682 48 V HN 0.821 nan 8.190 nan 0.000 0.463 49 G N -0.180 107.577 108.800 -1.737 0.000 2.316 49 G HA2 0.308 4.268 3.960 -0.000 0.000 0.296 49 G HA3 0.308 4.268 3.960 -0.000 0.000 0.296 49 G C -1.632 172.806 174.900 -0.771 0.000 1.399 49 G CA -0.272 43.818 45.100 -1.682 0.000 0.833 49 G HN 0.533 nan 8.290 nan 0.000 0.565 50 N N -1.620 117.007 118.700 -0.122 0.000 2.509 50 N HA 0.822 5.561 4.740 -0.000 0.000 0.280 50 N C -1.211 174.625 175.510 0.545 0.000 1.306 50 N CA -1.134 52.097 53.050 0.303 0.000 0.782 50 N CB 3.197 41.807 38.487 0.206 0.000 1.493 50 N HN 0.820 nan 8.380 nan 0.000 0.498 51 I N 0.228 121.286 120.570 0.815 0.000 2.685 51 I HA 0.367 4.536 4.170 -0.000 0.000 0.289 51 I C -1.845 174.371 176.117 0.166 0.000 1.292 51 I CA -0.724 60.898 61.300 0.537 0.000 1.050 51 I CB 1.497 39.666 38.000 0.282 0.000 1.301 51 I HN 0.637 nan 8.210 nan 0.000 0.425 52 F N 10.616 130.193 119.950 -0.622 0.000 2.411 52 F HA 0.625 5.152 4.527 -0.001 0.000 0.355 52 F C -2.027 173.521 175.800 -0.421 0.000 1.117 52 F CA -1.746 55.690 58.000 -0.940 0.000 1.139 52 F CB 0.951 39.070 39.000 -1.469 0.000 1.120 52 F HN 0.296 nan 8.300 nan 0.000 0.493 53 P HA 0.017 nan 4.420 nan 0.000 0.317 53 P C 0.411 177.562 177.300 -0.247 0.000 1.316 53 P CA 1.434 64.257 63.100 -0.461 0.000 0.744 53 P CB 0.614 31.779 31.700 -0.891 0.000 1.521 54 S N -0.689 114.940 115.700 -0.119 0.000 3.844 54 S HA -0.272 4.198 4.470 -0.000 0.000 0.256 54 S C 1.036 175.675 174.600 0.065 0.000 1.740 54 S CA 1.877 60.083 58.200 0.009 0.000 3.913 54 S CB -3.019 60.228 63.200 0.078 0.000 0.658 54 S HN 0.701 nan 8.310 nan 0.000 0.463 55 D N 1.459 121.928 120.400 0.114 0.000 2.440 55 D HA 0.367 5.007 4.640 -0.000 0.000 0.216 55 D C 0.494 176.862 176.300 0.114 0.000 1.150 55 D CA 0.878 54.941 54.000 0.105 0.000 0.832 55 D CB 0.057 40.923 40.800 0.110 0.000 0.992 55 D HN 0.934 nan 8.370 nan 0.000 0.502 56 S N -0.011 115.749 115.700 0.099 0.000 3.462 56 S HA -0.283 4.187 4.470 -0.000 0.000 0.370 56 S C 0.084 174.780 174.600 0.160 0.000 1.028 56 S CA 0.239 58.502 58.200 0.104 0.000 1.119 56 S CB -2.674 60.580 63.200 0.089 0.000 0.906 56 S HN 0.689 nan 8.310 nan 0.000 0.471 57 Y N 2.013 122.344 120.300 0.051 0.000 2.497 57 Y HA 0.358 4.908 4.550 -0.000 0.000 0.334 57 Y C 0.817 176.846 175.900 0.215 0.000 1.199 57 Y CA 0.960 59.123 58.100 0.105 0.000 1.425 57 Y CB 0.627 39.120 38.460 0.056 0.000 1.291 57 Y HN 0.367 nan 8.280 nan 0.000 0.562 58 T N 2.423 117.263 114.554 0.477 0.000 2.883 58 T HA 0.548 4.898 4.350 -0.000 0.000 0.301 58 T C -1.528 173.513 174.700 0.567 0.000 1.158 58 T CA -1.132 61.308 62.100 0.566 0.000 1.007 58 T CB 1.552 70.657 68.868 0.396 0.000 1.186 58 T HN 0.692 nan 8.240 nan 0.000 0.499 59 N N 0.564 119.566 118.700 0.504 0.000 2.371 59 N HA 0.548 5.288 4.740 -0.000 0.000 0.291 59 N C -1.829 173.864 175.510 0.306 0.000 1.053 59 N CA -0.609 52.729 53.050 0.480 0.000 0.870 59 N CB 1.832 40.617 38.487 0.496 0.000 1.503 59 N HN 0.629 nan 8.380 nan 0.000 0.485 60 Y N 0.338 120.730 120.300 0.152 0.000 2.409 60 Y HA 0.381 4.931 4.550 -0.000 0.000 0.339 60 Y C 0.441 176.421 175.900 0.133 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 1.966 120.779 118.700 0.188 0.000 2.508 61 N HA -0.062 4.678 4.740 -0.000 0.000 0.264 61 N C 0.822 176.548 175.510 0.361 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 2.798 122.761 119.800 0.271 0.000 2.045 62 Q HA -0.149 4.190 4.340 -0.000 0.000 0.206 62 Q C 1.018 177.079 176.000 0.101 0.000 0.991 62 Q CA 2.008 57.911 55.803 0.168 0.000 0.851 62 Q CB -0.187 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 -0.770 119.646 120.400 0.027 0.000 2.259 63 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 63 K C 1.345 177.641 176.600 -0.507 0.000 1.044 63 K CA 1.530 57.645 56.287 -0.286 0.000 0.931 63 K CB -0.309 31.893 32.500 -0.498 0.000 0.726 63 K HN 0.294 nan 8.250 nan 0.000 0.467 64 F N -0.432 119.566 119.950 0.080 0.000 2.706 64 F HA 0.256 4.783 4.527 -0.001 0.000 0.308 64 F C 1.639 177.498 175.800 0.098 0.000 1.095 64 F CA -0.474 57.577 58.000 0.084 0.000 1.244 64 F CB -0.021 39.027 39.000 0.081 0.000 1.063 64 F HN -0.165 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 0.598 177.172 176.600 -0.044 0.000 1.028 65 K CA 2.659 58.982 56.287 0.061 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 -0.864 119.528 120.400 -0.014 0.000 2.369 66 D HA 0.072 4.712 4.640 -0.000 0.000 0.211 66 D C 1.392 177.696 176.300 0.008 0.000 1.077 66 D CA 0.246 54.227 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 0.272 nan 8.370 nan 0.000 0.509 67 K N 0.446 120.883 120.400 0.062 0.000 2.078 67 K HA 0.204 4.524 4.320 -0.000 0.000 0.203 67 K C 1.047 177.703 176.600 0.093 0.000 1.043 67 K CA 0.330 56.663 56.287 0.077 0.000 0.960 67 K CB 0.381 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 1.030 123.954 122.820 0.173 0.000 2.264 68 A HA 0.456 4.776 4.320 -0.000 0.000 0.304 68 A C -0.546 177.159 177.584 0.201 0.000 1.100 68 A CA -0.060 52.053 52.037 0.127 0.000 0.839 68 A CB 1.101 20.158 19.000 0.095 0.000 1.121 68 A HN 0.128 nan 8.150 nan 0.000 0.496 69 T N 1.835 116.443 114.554 0.091 0.000 3.566 69 T HA 0.368 4.718 4.350 -0.000 0.000 0.330 69 T C -0.627 174.065 174.700 -0.014 0.000 0.877 69 T CA -0.285 61.905 62.100 0.150 0.000 1.030 69 T CB 0.050 68.948 68.868 0.049 0.000 1.033 69 T HN 0.513 nan 8.240 nan 0.000 0.463 70 L N 3.366 124.572 121.223 -0.029 0.000 2.395 70 L HA 0.815 5.155 4.340 -0.000 0.000 0.269 70 L C 0.918 177.806 176.870 0.030 0.000 1.133 70 L CA -0.530 54.214 54.840 -0.160 0.000 0.812 70 L CB 0.779 42.681 42.059 -0.262 0.000 1.125 70 L HN 0.765 nan 8.230 nan 0.000 0.452 71 T N -0.741 113.861 114.554 0.079 0.000 2.718 71 T HA 0.666 5.016 4.350 -0.000 0.000 0.306 71 T C -0.764 174.095 174.700 0.265 0.000 1.485 71 T CA -0.637 61.548 62.100 0.141 0.000 0.997 71 T CB 1.733 70.649 68.868 0.081 0.000 1.504 71 T HN 0.699 nan 8.240 nan 0.000 0.497 72 V N -1.561 118.514 119.914 0.268 0.000 3.188 72 V HA 0.904 5.023 4.120 -0.000 0.000 0.305 72 V C -2.105 174.176 176.094 0.312 0.000 1.232 72 V CA -0.825 61.705 62.300 0.384 0.000 1.043 72 V CB 2.167 34.228 31.823 0.398 0.000 1.068 72 V HN 1.218 nan 8.190 nan 0.000 0.439 73 D N 1.094 121.690 120.400 0.326 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 0.198 0.000 1.081 73 D HN 0.642 nan 8.370 nan 0.000 0.502 74 K N 0.459 120.967 120.400 0.180 0.000 2.127 74 K HA -0.271 4.048 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 2.126 58.519 56.287 0.177 0.000 0.929 74 K CB -0.143 32.450 32.500 0.155 0.000 0.715 74 K HN 0.504 nan 8.250 nan 0.000 0.457 75 S N 0.995 116.702 115.700 0.011 0.000 2.359 75 S HA -0.203 4.267 4.470 -0.000 0.000 0.222 75 S C 2.013 176.570 174.600 -0.073 0.000 1.038 75 S CA 1.771 59.959 58.200 -0.021 0.000 1.051 75 S CB -0.710 62.486 63.200 -0.007 0.000 0.944 75 S HN 0.382 nan 8.310 nan 0.000 0.433 76 S N 1.431 117.079 115.700 -0.087 0.000 2.671 76 S HA 0.228 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 0.273 58.395 58.200 -0.131 0.000 0.932 76 S CB -1.141 62.022 63.200 -0.060 0.000 0.777 76 S HN 1.409 nan 8.310 nan 0.000 0.508 77 S N 0.009 115.439 115.700 -0.450 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 58.164 58.200 -1.137 0.000 1.297 77 S CB -2.817 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 -1.505 112.485 114.554 -0.940 0.000 2.894 78 T HA 0.753 5.103 4.350 -0.000 0.000 0.309 78 T C -0.541 174.080 174.700 -0.132 0.000 1.208 78 T CA -0.160 61.633 62.100 -0.512 0.000 1.016 78 T CB 1.806 70.438 68.868 -0.393 0.000 1.192 78 T HN 1.730 nan 8.240 nan 0.000 0.491 79 A N 2.277 125.111 122.820 0.023 0.000 2.337 79 A HA 0.859 5.179 4.320 -0.000 0.000 0.331 79 A C -1.749 175.898 177.584 0.105 0.000 1.137 79 A CA -0.747 51.462 52.037 0.287 0.000 0.807 79 A CB 0.872 20.193 19.000 0.536 0.000 1.250 79 A HN 0.799 nan 8.150 nan 0.000 0.468 80 Y N 0.103 120.541 120.300 0.231 0.000 2.442 80 Y HA 0.596 5.146 4.550 -0.000 0.000 0.344 80 Y C -0.016 175.671 175.900 -0.355 0.000 0.976 80 Y CA -0.626 57.486 58.100 0.021 0.000 1.040 80 Y CB 2.214 40.665 38.460 -0.015 0.000 1.228 80 Y HN 0.737 nan 8.280 nan 0.000 0.451 81 M N 3.784 122.995 119.600 -0.648 0.000 2.227 81 M HA 0.429 4.908 4.480 -0.000 0.000 0.335 81 M C -1.391 174.633 176.300 -0.460 0.000 1.053 81 M CA -0.355 54.375 55.300 -0.949 0.000 0.973 81 M CB 1.311 32.873 32.600 -1.730 0.000 1.623 81 M HN 0.704 nan 8.290 nan 0.000 0.434 82 Q N 4.152 123.770 119.800 -0.303 0.000 2.331 82 Q HA 0.546 4.886 4.340 -0.000 0.000 0.267 82 Q C -1.866 174.039 176.000 -0.158 0.000 1.006 82 Q CA -0.618 55.076 55.803 -0.183 0.000 0.818 82 Q CB 2.250 30.922 28.738 -0.109 0.000 1.276 82 Q HN 0.722 nan 8.270 nan 0.000 0.450 83 V N 4.093 123.917 119.914 -0.150 0.000 2.483 83 V HA 0.449 4.569 4.120 -0.000 0.000 0.295 83 V C -0.129 175.936 176.094 -0.048 0.000 1.035 83 V CA -0.876 61.367 62.300 -0.095 0.000 0.896 83 V CB 1.795 33.546 31.823 -0.121 0.000 0.986 83 V HN 0.710 nan 8.190 nan 0.000 0.447 84 N N 1.698 120.388 118.700 -0.016 0.000 2.361 84 N HA 0.315 5.054 4.740 -0.000 0.000 0.302 84 N C -0.090 175.421 175.510 0.002 0.000 1.074 84 N CA -0.368 52.676 53.050 -0.011 0.000 0.850 84 N CB 1.720 40.201 38.487 -0.010 0.000 1.228 84 N HN 0.731 nan 8.380 nan 0.000 0.491 85 S N 0.521 116.222 115.700 0.001 0.000 3.356 85 S HA -0.119 4.351 4.470 -0.000 0.000 0.376 85 S C -2.425 172.186 174.600 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 0.544 nan 8.310 nan 0.000 0.553 86 P HA 0.315 nan 4.420 nan 0.000 0.269 86 P C 0.503 177.830 177.300 0.045 0.000 1.217 86 P CA 0.054 63.177 63.100 0.039 0.000 0.783 86 P CB 0.643 32.365 31.700 0.036 0.000 0.898 87 T N -3.950 110.640 114.554 0.060 0.000 2.749 87 T HA 0.267 4.617 4.350 -0.000 0.000 0.310 87 T C 1.045 175.788 174.700 0.072 0.000 1.496 87 T CA 0.030 62.163 62.100 0.056 0.000 1.006 87 T CB 0.422 69.316 68.868 0.043 0.000 1.457 87 T HN 0.243 nan 8.240 nan 0.000 0.497 88 S N -0.071 115.669 115.700 0.066 0.000 2.402 88 S HA -0.192 4.278 4.470 -0.000 0.000 0.233 88 S C 1.531 176.178 174.600 0.079 0.000 1.030 88 S CA 1.522 59.767 58.200 0.075 0.000 1.003 88 S CB -0.811 62.427 63.200 0.063 0.000 0.813 88 S HN 0.759 nan 8.310 nan 0.000 0.477 89 E N 1.231 121.473 120.200 0.070 0.000 2.265 89 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 89 E C 0.725 177.391 176.600 0.110 0.000 0.996 89 E CA 1.106 57.549 56.400 0.072 0.000 0.832 89 E CB -0.219 29.511 29.700 0.051 0.000 0.756 89 E HN 0.619 nan 8.360 nan 0.000 0.491 90 D N -0.262 120.217 120.400 0.131 0.000 2.327 90 D HA 0.010 4.650 4.640 -0.000 0.000 0.205 90 D C 0.270 176.708 176.300 0.230 0.000 0.989 90 D CA 0.174 54.296 54.000 0.203 0.000 0.873 90 D CB 0.113 41.018 40.800 0.175 0.000 0.955 90 D HN -0.125 nan 8.370 nan 0.000 0.515 91 S N 0.611 116.406 115.700 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 -0.072 58.215 58.200 0.145 0.000 1.079 91 S CB 0.546 63.814 63.200 0.113 0.000 0.877 91 S HN 0.364 nan 8.310 nan 0.000 0.493 92 A N 3.166 126.047 122.820 0.102 0.000 2.410 92 A HA 0.648 4.968 4.320 -0.000 0.000 0.300 92 A C -1.189 176.309 177.584 -0.143 0.000 1.077 92 A CA -0.580 51.415 52.037 -0.070 0.000 0.610 92 A CB 0.552 19.430 19.000 -0.204 0.000 1.371 92 A HN 0.832 nan 8.150 nan 0.000 0.510 93 V N 0.103 119.833 119.914 -0.307 0.000 2.483 93 V HA 0.776 4.896 4.120 -0.000 0.000 0.295 93 V C -1.787 173.968 176.094 -0.566 0.000 1.035 93 V CA -0.524 61.585 62.300 -0.320 0.000 0.896 93 V CB 1.216 32.846 31.823 -0.322 0.000 0.986 93 V HN 0.782 nan 8.190 nan 0.000 0.447 94 Y N 6.286 126.465 120.300 -0.202 0.000 2.328 94 Y HA 0.604 5.154 4.550 -0.000 0.000 0.333 94 Y C -0.671 175.171 175.900 -0.096 0.000 0.958 94 Y CA -0.490 57.584 58.100 -0.042 0.000 1.167 94 Y CB 1.501 40.040 38.460 0.131 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 0.228 0.000 2.342 95 Y HA 0.519 5.069 4.550 -0.001 0.000 0.334 95 Y C 0.384 176.178 175.900 -0.178 0.000 1.067 95 Y CA -1.353 56.813 58.100 0.110 0.000 1.128 95 Y CB 1.081 39.722 38.460 0.301 0.000 1.200 95 Y HN 0.668 nan 8.280 nan 0.000 0.464 96 c N 0.824 119.233 118.600 -0.319 0.000 2.358 96 c HA 0.954 5.523 4.570 -0.000 0.000 0.342 96 c C 0.220 174.041 174.090 -0.449 0.000 1.234 96 c CA -0.466 55.314 56.329 -0.914 0.000 1.969 96 c CB 0.262 41.945 42.510 -1.379 0.000 2.346 96 c HN 0.979 nan 8.230 nan 0.000 0.525 97 T N 0.656 114.949 114.554 -0.435 0.000 2.883 97 T HA 0.755 5.105 4.350 -0.000 0.000 0.296 97 T C -1.020 173.558 174.700 -0.203 0.000 1.117 97 T CA -0.591 61.301 62.100 -0.348 0.000 1.006 97 T CB 1.877 70.439 68.868 -0.509 0.000 1.191 97 T HN 1.095 nan 8.240 nan 0.000 0.508 98 R N 0.252 120.663 120.500 -0.148 0.000 2.621 98 R HA 0.633 4.973 4.340 -0.000 0.000 0.284 98 R C 0.239 176.528 176.300 -0.019 0.000 0.998 98 R CA -0.304 55.729 56.100 -0.111 0.000 0.895 98 R CB 1.834 31.930 30.300 -0.341 0.000 1.195 98 R HN 1.057 nan 8.270 nan 0.000 0.450 99 G N 1.028 109.861 108.800 0.055 0.000 2.630 99 G HA2 0.718 4.677 3.960 -0.000 0.000 0.223 99 G HA3 0.718 4.677 3.960 -0.000 0.000 0.223 99 G C -0.931 173.980 174.900 0.019 0.000 1.434 99 G CA 0.251 45.382 45.100 0.052 0.000 1.057 99 G HN 0.783 nan 8.290 nan 0.000 0.570 100 A N -2.082 120.719 122.820 -0.032 0.000 2.456 100 A HA 0.607 4.927 4.320 -0.000 0.000 0.294 100 A C -0.278 177.275 177.584 -0.053 0.000 1.057 100 A CA -0.488 51.558 52.037 0.015 0.000 0.623 100 A CB 0.250 19.307 19.000 0.095 0.000 1.338 100 A HN 1.013 nan 8.150 nan 0.000 0.464 101 R N 1.525 122.024 120.500 -0.001 0.000 3.924 101 R HA 0.062 4.402 4.340 -0.000 0.000 0.279 101 R C -0.329 175.913 176.300 -0.097 0.000 0.562 101 R CA 1.982 58.059 56.100 -0.039 0.000 1.007 101 R CB -1.651 28.646 30.300 -0.005 0.000 0.920 101 R HN 0.658 nan 8.270 nan 0.000 0.332 102 D N 1.310 121.608 120.400 -0.170 0.000 3.044 102 D HA -0.157 4.483 4.640 -0.000 0.000 0.206 102 D C -0.593 175.549 176.300 -0.263 0.000 1.053 102 D CA 1.585 55.467 54.000 -0.196 0.000 0.990 102 D CB -1.092 39.640 40.800 -0.113 0.000 1.078 102 D HN 0.733 nan 8.370 nan 0.000 0.433 103 T N -3.579 110.747 114.554 -0.380 0.000 2.661 103 T HA 0.585 4.935 4.350 -0.000 0.000 0.305 103 T C -1.167 173.175 174.700 -0.596 0.000 1.441 103 T CA -1.036 60.811 62.100 -0.423 0.000 0.999 103 T CB 1.676 70.469 68.868 -0.124 0.000 1.650 103 T HN 0.128 nan 8.240 nan 0.000 0.489 104 W N -0.614 120.587 121.300 -0.165 0.000 2.736 104 W HA 0.686 5.345 4.660 -0.001 0.000 0.355 104 W C -0.346 176.024 176.519 -0.248 0.000 1.102 104 W CA -1.199 55.887 57.345 -0.432 0.000 1.164 104 W CB 0.627 29.573 29.460 -0.857 0.000 1.422 104 W HN 0.863 nan 8.180 nan 0.000 0.572 105 F N -0.170 119.863 119.950 0.139 0.000 3.091 105 F HA -0.346 4.181 4.527 -0.000 0.000 0.288 105 F C 1.215 177.073 175.800 0.095 0.000 0.907 105 F CA 0.199 58.157 58.000 -0.070 0.000 1.028 105 F CB -1.615 37.419 39.000 0.056 0.000 1.022 105 F HN 0.485 nan 8.300 nan 0.000 0.665 106 A N -1.602 121.323 122.820 0.175 0.000 1.975 106 A HA 0.170 4.490 4.320 -0.000 0.000 0.215 106 A C 0.318 177.854 177.584 -0.081 0.000 1.170 106 A CA 1.072 53.134 52.037 0.042 0.000 0.656 106 A CB 0.053 19.040 19.000 -0.021 0.000 0.821 106 A HN 0.447 nan 8.150 nan 0.000 0.449 107 Y N -2.571 117.758 120.300 0.048 0.000 2.446 107 Y HA 0.502 5.052 4.550 -0.000 0.000 0.345 107 Y C -0.927 174.998 175.900 0.041 0.000 0.984 107 Y CA -0.926 57.219 58.100 0.075 0.000 1.058 107 Y CB 1.372 39.784 38.460 -0.080 0.000 1.220 107 Y HN 0.268 nan 8.280 nan 0.000 0.455 108 W N 0.945 122.304 121.300 0.098 0.000 2.736 108 W HA 0.664 5.324 4.660 0.000 0.000 0.335 108 W C 0.270 176.832 176.519 0.073 0.000 1.059 108 W CA -1.164 56.211 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 0.737 109.713 108.800 0.294 0.000 2.634 109 G HA2 0.079 4.039 3.960 -0.000 0.000 0.255 109 G HA3 0.079 4.039 3.960 -0.000 0.000 0.255 109 G C 0.632 175.720 174.900 0.313 0.000 1.205 109 G CA -0.346 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 -0.175 119.739 119.800 0.190 0.000 2.135 110 Q HA 0.107 4.447 4.340 -0.000 0.000 0.204 110 Q C 1.070 177.189 176.000 0.199 0.000 0.981 110 Q CA 1.340 57.246 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 1.442 nan 8.270 nan 0.000 0.425 111 G N -0.206 108.646 108.800 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 -0.819 173.995 174.900 -0.143 0.000 1.170 111 G CA -0.248 44.692 45.100 -0.268 0.000 0.775 111 G HN 0.152 nan 8.290 nan 0.000 0.630 112 T N 2.059 116.556 114.554 -0.094 0.000 2.823 112 T HA 0.566 4.915 4.350 -0.000 0.000 0.279 112 T C -0.070 174.640 174.700 0.016 0.000 0.998 112 T CA -0.443 61.658 62.100 0.002 0.000 0.994 112 T CB 1.621 70.537 68.868 0.081 0.000 0.960 112 T HN 1.012 nan 8.240 nan 0.000 0.448 113 L N 6.202 127.420 121.223 -0.008 0.000 2.255 113 L HA 0.575 4.914 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 2.095 122.079 119.914 0.116 0.000 2.481 114 V HA 0.755 4.874 4.120 -0.000 0.000 0.286 114 V C -0.014 176.131 176.094 0.086 0.000 1.042 114 V CA -0.156 62.209 62.300 0.108 0.000 0.928 114 V CB 1.231 33.156 31.823 0.169 0.000 0.986 114 V HN 0.803 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 4.906 4.350 -0.000 0.000 0.287 115 T C -0.305 174.455 174.700 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 1.268 121.253 119.914 0.119 0.000 2.333 116 V HA 0.912 5.032 4.120 -0.000 0.000 0.274 116 V C 0.034 176.210 176.094 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 32.559 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 0.519 4.989 4.470 -0.000 0.000 0.272 117 S C 0.411 175.084 174.600 0.120 0.000 1.145 117 S CA 0.046 58.340 58.200 0.157 0.000 0.835 117 S CB 2.055 65.422 63.200 0.278 0.000 1.104 117 S HN 1.370 nan 8.310 nan 0.000 0.458 118 V N 1.257 121.206 119.914 0.059 0.000 3.052 118 V HA 0.468 4.587 4.120 -0.000 0.000 0.254 118 V C 1.313 177.407 176.094 -0.000 0.000 1.100 118 V CA 0.790 63.107 62.300 0.028 0.000 1.112 118 V CB -1.539 30.284 31.823 0.001 0.000 0.738 118 V HN 1.044 nan 8.190 nan 0.000 0.469 119 A N 1.700 124.479 122.820 -0.069 0.000 2.587 119 A HA 0.186 4.505 4.320 -0.000 0.000 0.233 119 A C 0.566 178.100 177.584 -0.084 0.000 1.049 119 A CA 0.397 52.274 52.037 -0.267 0.000 0.754 119 A CB -0.071 18.430 19.000 -0.832 0.000 0.977 119 A HN 0.427 nan 8.150 nan 0.000 0.509 120 K N 1.521 121.864 120.400 -0.094 0.000 2.172 120 K HA 0.276 4.595 4.320 -0.000 0.000 0.276 120 K C 0.473 177.211 176.600 0.230 0.000 1.013 120 K CA -0.122 56.209 56.287 0.074 0.000 0.913 120 K CB 1.315 33.836 32.500 0.034 0.000 1.055 120 K HN 0.809 nan 8.250 nan 0.000 0.461 121 T N 1.082 115.831 114.554 0.324 0.000 2.853 121 T HA 0.119 4.469 4.350 -0.000 0.000 0.298 121 T C -0.055 174.817 174.700 0.287 0.000 0.978 121 T CA -0.040 62.301 62.100 0.402 0.000 1.152 121 T CB -0.182 68.845 68.868 0.265 0.000 0.914 121 T HN 0.646 nan 8.240 nan 0.000 0.539 122 T N 4.136 118.885 114.554 0.324 0.000 2.886 122 T HA 0.668 5.018 4.350 -0.000 0.000 0.292 122 T C -3.058 171.743 174.700 0.168 0.000 1.012 122 T CA -1.897 60.324 62.100 0.202 0.000 0.982 122 T CB 2.078 71.029 68.868 0.139 0.000 1.018 122 T HN 0.481 nan 8.240 nan 0.000 0.451 123 P HA 0.333 nan 4.420 nan 0.000 0.272 123 P C -2.602 174.659 177.300 -0.065 0.000 1.230 123 P CA -1.435 61.659 63.100 -0.010 0.000 0.788 123 P CB -0.058 31.667 31.700 0.043 0.000 0.949 124 P HA 0.172 nan 4.420 nan 0.000 0.278 124 P C -0.681 176.507 177.300 -0.187 0.000 1.258 124 P CA -0.306 62.699 63.100 -0.159 0.000 0.811 124 P CB 0.731 32.196 31.700 -0.392 0.000 1.063 125 S N 0.210 115.754 115.700 -0.261 0.000 2.498 125 S HA 0.345 4.814 4.470 -0.000 0.000 0.317 125 S C -0.442 173.707 174.600 -0.752 0.000 1.090 125 S CA -0.665 57.243 58.200 -0.487 0.000 1.089 125 S CB 0.911 63.790 63.200 -0.535 0.000 0.997 125 S HN 0.422 nan 8.310 nan 0.000 0.470 126 V N 5.399 124.940 119.914 -0.622 0.000 2.347 126 V HA 0.682 4.802 4.120 -0.000 0.000 0.280 126 V C -1.724 174.139 176.094 -0.385 0.000 1.021 126 V CA -0.518 61.494 62.300 -0.479 0.000 0.847 126 V CB 0.120 31.784 31.823 -0.266 0.000 0.990 126 V HN 0.642 nan 8.190 nan 0.000 0.444 127 F N 8.594 128.544 119.950 -0.001 0.000 2.427 127 F HA 0.645 5.171 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 -3.106 54.902 58.000 0.013 0.000 1.033 127 F CB 1.542 40.553 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 -0.978 176.411 177.300 0.147 0.000 1.228 128 P CA -0.155 63.038 63.100 0.154 0.000 0.786 128 P CB 1.515 33.299 31.700 0.139 0.000 0.927 129 L N 1.787 123.088 121.223 0.130 0.000 2.388 129 L HA 0.605 4.945 4.340 -0.000 0.000 0.267 129 L C 0.368 177.262 176.870 0.040 0.000 0.995 129 L CA -0.748 54.143 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 0.372 nan 8.230 nan 0.000 0.430 130 A N 4.289 127.143 122.820 0.056 0.000 2.299 130 A HA 0.949 5.269 4.320 -0.000 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 0.698 19.818 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 0.463 177.820 177.300 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 1.020 109.856 108.800 0.060 0.000 2.664 132 G HA2 0.133 4.093 3.960 -0.000 0.000 0.242 132 G HA3 0.133 4.093 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 0.082 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 -0.043 4.426 4.470 -0.000 0.000 0.225 133 S C 1.995 176.612 174.600 0.028 0.000 1.030 133 S CA 1.131 59.352 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 4.989 4.320 -0.000 0.000 0.242 134 A C 0.545 178.142 177.584 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 0.849 nan 8.150 nan 0.000 0.628 135 A N -0.056 122.781 122.820 0.028 0.000 2.401 135 A HA 0.717 5.037 4.320 -0.000 0.000 0.310 135 A C -0.370 177.233 177.584 0.031 0.000 1.075 135 A CA -0.578 51.478 52.037 0.032 0.000 0.746 135 A CB 1.104 20.132 19.000 0.047 0.000 1.277 135 A HN 0.484 nan 8.150 nan 0.000 0.425 136 Q N 0.693 120.509 119.800 0.027 0.000 2.345 136 Q HA 0.461 4.801 4.340 -0.000 0.000 0.268 136 Q C -0.530 175.486 176.000 0.027 0.000 1.054 136 Q CA -0.708 55.109 55.803 0.023 0.000 0.835 136 Q CB 1.959 30.706 28.738 0.015 0.000 1.339 136 Q HN 0.843 nan 8.270 nan 0.000 0.447 137 T N 1.897 116.467 114.554 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 62.172 62.100 0.028 0.000 1.132 137 T CB 0.188 69.068 68.868 0.020 0.000 1.039 137 T HN 0.443 nan 8.240 nan 0.000 0.543 138 N N -0.325 118.389 118.700 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 1.599 40.091 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 4.591 4.470 -0.000 0.000 0.225 139 S C 0.755 175.358 174.600 0.006 0.000 1.027 139 S CA 1.140 59.343 58.200 0.006 0.000 0.965 139 S CB 0.096 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 0.623 120.222 119.600 -0.002 0.000 2.821 140 M HA 0.655 5.135 4.480 -0.000 0.000 0.304 140 M C -1.264 175.031 176.300 -0.009 0.000 1.233 140 M CA -0.764 54.529 55.300 -0.012 0.000 0.851 140 M CB 2.204 34.783 32.600 -0.033 0.000 1.723 140 M HN -0.027 nan 8.290 nan 0.000 0.493 141 V N 0.973 120.870 119.914 -0.028 0.000 2.760 141 V HA 0.870 4.989 4.120 -0.000 0.000 0.309 141 V C -1.400 174.609 176.094 -0.142 0.000 1.077 141 V CA -0.142 62.135 62.300 -0.039 0.000 0.910 141 V CB 2.179 34.034 31.823 0.053 0.000 1.008 141 V HN 0.969 nan 8.190 nan 0.000 0.424 142 T N 5.718 120.170 114.554 -0.170 0.000 2.824 142 T HA 0.759 5.109 4.350 -0.000 0.000 0.282 142 T C -0.367 174.152 174.700 -0.303 0.000 0.993 142 T CA -0.563 61.389 62.100 -0.248 0.000 0.967 142 T CB 1.364 70.117 68.868 -0.190 0.000 0.960 142 T HN 0.622 nan 8.240 nan 0.000 0.441 143 L N 2.319 123.287 121.223 -0.424 0.000 2.818 143 L HA 0.996 5.335 4.340 -0.000 0.000 0.230 143 L C 0.960 177.664 176.870 -0.276 0.000 2.013 143 L CA -1.060 53.535 54.840 -0.408 0.000 2.420 143 L CB 0.369 42.065 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 -0.115 0.000 2.375 144 G HA2 0.252 4.212 3.960 -0.000 0.000 0.663 144 G HA3 0.252 4.212 3.960 -0.000 0.000 0.663 144 G C -1.288 173.840 174.900 0.381 0.000 1.391 144 G CA -0.545 44.711 45.100 0.259 0.000 0.949 144 G HN 1.005 nan 8.290 nan 0.000 0.646 145 C N -0.399 119.144 119.300 0.405 0.000 3.154 145 C HA 0.957 5.416 4.460 -0.000 0.000 0.312 145 C C -0.134 174.933 174.990 0.128 0.000 1.349 145 C CA -0.835 58.297 59.018 0.191 0.000 1.518 145 C CB 1.076 28.866 27.740 0.084 0.000 1.934 145 C HN 1.981 nan 8.230 nan 0.000 0.462 146 L N 0.596 121.877 121.223 0.097 0.000 2.365 146 L HA 0.943 5.283 4.340 -0.000 0.000 0.273 146 L C -1.165 175.703 176.870 -0.004 0.000 1.000 146 L CA -0.564 54.321 54.840 0.076 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 3.775 123.678 119.914 -0.018 0.000 2.350 147 V HA 0.462 4.581 4.120 -0.000 0.000 0.276 147 V C 0.038 176.158 176.094 0.043 0.000 1.028 147 V CA -0.350 61.894 62.300 -0.092 0.000 0.860 147 V CB 1.099 32.821 31.823 -0.170 0.000 0.990 147 V HN 0.826 nan 8.190 nan 0.000 0.453 148 K N 3.066 123.458 120.400 -0.013 0.000 2.328 148 K HA 0.637 4.957 4.320 -0.000 0.000 0.246 148 K C 0.659 177.344 176.600 0.142 0.000 0.955 148 K CA -0.072 56.281 56.287 0.109 0.000 0.817 148 K CB 1.836 34.405 32.500 0.115 0.000 1.208 148 K HN 0.908 nan 8.250 nan 0.000 0.432 149 G N 3.003 111.894 108.800 0.152 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 -0.734 174.246 174.900 0.134 0.000 1.014 149 G CA 1.284 46.442 45.100 0.097 0.000 1.097 149 G HN 0.577 nan 8.290 nan 0.000 0.512 150 Y N -2.082 118.243 120.300 0.042 0.000 2.630 150 Y HA 0.897 5.446 4.550 -0.000 0.000 0.337 150 Y C -0.525 175.534 175.900 0.265 0.000 1.051 150 Y CA -3.454 54.643 58.100 -0.005 0.000 1.121 150 Y CB 1.457 39.735 38.460 -0.303 0.000 1.299 150 Y HN 0.488 nan 8.280 nan 0.000 0.498 151 F N 2.432 122.454 119.950 0.119 0.000 2.690 151 F HA 0.603 5.130 4.527 -0.000 0.000 0.311 151 F C -3.096 172.924 175.800 0.367 0.000 1.111 151 F CA -1.781 56.344 58.000 0.209 0.000 1.003 151 F CB 2.242 41.312 39.000 0.117 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 -0.271 0.000 1.298 152 P CA -0.239 62.271 63.100 -0.984 0.000 0.771 152 P CB 1.211 32.244 31.700 -1.111 0.000 1.389 153 E N 0.344 120.232 120.200 -0.519 0.000 2.390 153 E HA 0.233 4.582 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 -0.970 55.204 56.400 -0.377 0.000 0.905 153 E CB -0.002 29.357 29.700 -0.569 0.000 0.984 153 E HN 0.409 nan 8.360 nan 0.000 0.427 154 P HA 0.432 nan 4.420 nan 0.000 0.310 154 P C -1.050 176.283 177.300 0.054 0.000 1.292 154 P CA -0.656 62.428 63.100 -0.027 0.000 0.861 154 P CB 1.795 33.458 31.700 -0.062 0.000 1.337 155 V N -0.393 119.523 119.914 0.003 0.000 2.808 155 V HA 0.507 4.627 4.120 -0.000 0.000 0.308 155 V C -0.382 175.662 176.094 -0.083 0.000 1.099 155 V CA -0.340 61.910 62.300 -0.084 0.000 0.920 155 V CB 2.218 33.825 31.823 -0.359 0.000 1.014 155 V HN 0.904 nan 8.190 nan 0.000 0.425 156 T N 2.764 117.265 114.554 -0.089 0.000 2.829 156 T HA 0.821 5.171 4.350 -0.000 0.000 0.280 156 T C -0.822 173.815 174.700 -0.104 0.000 0.999 156 T CA -0.452 61.603 62.100 -0.074 0.000 0.983 156 T CB 1.558 70.391 68.868 -0.060 0.000 0.968 156 T HN 1.319 nan 8.240 nan 0.000 0.446 157 V N 1.110 120.966 119.914 -0.096 0.000 2.789 157 V HA 0.982 5.102 4.120 -0.000 0.000 0.311 157 V C -0.542 175.469 176.094 -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 33.384 31.823 -0.184 0.000 1.009 157 V HN 1.412 nan 8.190 nan 0.000 0.426 158 T N 0.727 115.146 114.554 -0.225 0.000 2.883 158 T HA 0.715 5.065 4.350 -0.000 0.000 0.301 158 T C -1.478 173.062 174.700 -0.268 0.000 1.158 158 T CA -0.459 61.569 62.100 -0.121 0.000 1.007 158 T CB 1.720 70.565 68.868 -0.038 0.000 1.186 158 T HN 0.855 nan 8.240 nan 0.000 0.499 159 W N 1.202 122.497 121.300 -0.008 0.000 2.429 159 W HA 0.582 5.242 4.660 -0.000 0.000 0.314 159 W C 0.180 176.697 176.519 -0.004 0.000 1.062 159 W CA -0.236 57.103 57.345 -0.010 0.000 1.211 159 W CB 0.732 30.180 29.460 -0.018 0.000 1.305 159 W HN 0.805 nan 8.180 nan 0.000 0.476 160 N N 2.137 120.955 118.700 0.196 0.000 2.714 160 N HA -0.232 4.508 4.740 -0.000 0.000 0.253 160 N C 0.085 175.642 175.510 0.078 0.000 1.024 160 N CA 1.542 54.669 53.050 0.129 0.000 0.726 160 N CB -1.620 36.955 38.487 0.146 0.000 0.908 160 N HN 0.560 nan 8.380 nan 0.000 0.542 161 S N -2.612 113.110 115.700 0.035 0.000 3.521 161 S HA -0.156 4.313 4.470 -0.000 0.000 0.362 161 S C 1.474 176.093 174.600 0.030 0.000 1.044 161 S CA 1.869 60.078 58.200 0.015 0.000 1.091 161 S CB -1.619 61.589 63.200 0.014 0.000 0.908 161 S HN 1.609 nan 8.310 nan 0.000 0.473 162 G N -0.677 108.155 108.800 0.054 0.000 2.241 162 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.244 162 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.244 162 G C 1.002 175.942 174.900 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 0.008 115.749 115.700 0.069 0.000 2.365 163 S HA 0.033 4.503 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 -0.138 63.099 63.200 0.062 0.000 0.887 163 S HN 0.490 nan 8.310 nan 0.000 0.447 164 L N 2.411 123.692 121.223 0.098 0.000 2.325 164 L HA 0.197 4.537 4.340 -0.000 0.000 0.284 164 L C 0.864 177.791 176.870 0.095 0.000 1.089 164 L CA -0.304 54.586 54.840 0.082 0.000 0.836 164 L CB 0.880 42.995 42.059 0.094 0.000 1.184 164 L HN 0.309 nan 8.230 nan 0.000 0.444 165 S N -0.860 114.872 115.700 0.053 0.000 2.663 165 S HA 0.058 4.528 4.470 -0.000 0.000 0.247 165 S C 0.614 175.234 174.600 0.033 0.000 1.074 165 S CA -0.314 57.920 58.200 0.056 0.000 0.955 165 S CB 0.450 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 1.150 116.856 115.700 0.010 0.000 2.489 166 S HA 0.651 5.121 4.470 -0.000 0.000 0.277 166 S C 1.056 175.638 174.600 -0.030 0.000 1.230 166 S CA 0.040 58.240 58.200 0.000 0.000 1.053 166 S CB 0.649 63.846 63.200 -0.005 0.000 0.955 166 S HN 1.521 nan 8.310 nan 0.000 0.488 167 G N 1.055 109.845 108.800 -0.016 0.000 2.157 167 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.239 167 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.239 167 G C 0.012 174.814 174.900 -0.163 0.000 0.982 167 G CA -0.136 44.908 45.100 -0.094 0.000 0.650 167 G HN 1.949 nan 8.290 nan 0.000 0.527 168 V N -2.136 117.763 119.914 -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 -1.111 61.188 62.300 -0.001 0.000 0.926 168 V CB 1.464 33.338 31.823 0.084 0.000 0.992 168 V HN 0.342 nan 8.190 nan 0.000 0.457 169 H N 1.869 120.954 119.070 0.025 0.000 3.013 169 H HA 0.488 5.044 4.556 -0.000 0.000 0.326 169 H C -0.808 174.556 175.328 0.060 0.000 0.973 169 H CA -0.658 55.362 56.048 -0.045 0.000 1.369 169 H CB 2.091 31.810 29.762 -0.072 0.000 1.598 169 H HN 0.787 nan 8.280 nan 0.000 0.518 170 T N 4.357 118.958 114.554 0.079 0.000 2.794 170 T HA 0.283 4.633 4.350 -0.000 0.000 0.280 170 T C -0.168 174.538 174.700 0.010 0.000 0.987 170 T CA -0.517 61.691 62.100 0.180 0.000 0.993 170 T CB 0.546 69.498 68.868 0.139 0.000 0.939 170 T HN 0.232 nan 8.240 nan 0.000 0.449 171 F N 4.205 124.215 119.950 0.100 0.000 2.397 171 F HA 0.398 4.925 4.527 -0.000 0.000 0.331 171 F C -1.525 174.321 175.800 0.077 0.000 1.090 171 F CA -2.530 55.519 58.000 0.080 0.000 1.065 171 F CB 0.784 39.836 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 -0.624 176.795 177.300 0.198 0.000 1.193 172 P CA -0.130 63.058 63.100 0.147 0.000 0.763 172 P CB 0.605 32.366 31.700 0.102 0.000 0.810 173 A N 3.712 126.650 122.820 0.197 0.000 2.429 173 A HA 0.400 4.719 4.320 -0.000 0.000 0.242 173 A C 0.401 178.139 177.584 0.257 0.000 1.088 173 A CA -0.099 52.092 52.037 0.257 0.000 0.784 173 A CB -0.009 19.174 19.000 0.305 0.000 1.038 173 A HN 0.523 nan 8.150 nan 0.000 0.501 174 V N -0.299 119.762 119.914 0.246 0.000 2.735 174 V HA 0.635 4.755 4.120 -0.000 0.000 0.310 174 V C -0.402 175.723 176.094 0.051 0.000 1.061 174 V CA -1.054 61.336 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 3.894 125.060 121.223 -0.094 0.000 2.261 175 L HA 0.561 4.901 4.340 -0.000 0.000 0.289 175 L C -0.368 176.367 176.870 -0.225 0.000 1.059 175 L CA 0.118 54.722 54.840 -0.394 0.000 0.816 175 L CB 1.112 42.868 42.059 -0.504 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 4.519 4.340 -0.000 0.000 0.256 176 Q C 0.189 176.098 176.000 -0.151 0.000 0.980 176 Q CA 0.192 55.919 55.803 -0.126 0.000 0.887 176 Q CB 0.951 29.647 28.738 -0.071 0.000 1.221 176 Q HN 0.686 nan 8.270 nan 0.000 0.458 177 S N 5.221 120.842 115.700 -0.132 0.000 3.245 177 S HA -0.215 4.254 4.470 -0.000 0.000 0.306 177 S C -0.475 174.012 174.600 -0.189 0.000 0.878 177 S CA 0.990 59.110 58.200 -0.135 0.000 1.354 177 S CB -1.255 61.888 63.200 -0.095 0.000 0.969 177 S HN 0.862 nan 8.310 nan 0.000 0.493 178 D N -0.268 119.978 120.400 -0.257 0.000 3.012 178 D HA -0.184 4.455 4.640 -0.000 0.000 0.222 178 D C -0.350 175.719 176.300 -0.385 0.000 1.167 178 D CA 1.617 55.384 54.000 -0.387 0.000 0.854 178 D CB -1.167 39.390 40.800 -0.405 0.000 1.107 178 D HN 0.646 nan 8.370 nan 0.000 0.421 179 L N 0.466 121.515 121.223 -0.290 0.000 2.528 179 L HA 0.310 4.650 4.340 -0.000 0.000 0.267 179 L C -0.191 176.521 176.870 -0.263 0.000 0.961 179 L CA -0.881 53.849 54.840 -0.182 0.000 0.866 179 L CB 1.257 43.256 42.059 -0.100 0.000 1.248 179 L HN -0.167 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 0.899 176.606 175.900 -0.321 0.000 1.287 180 Y CA 0.147 57.988 58.100 -0.433 0.000 1.424 180 Y CB 1.539 39.529 38.460 -0.784 0.000 1.326 180 Y HN 0.480 nan 8.280 nan 0.000 0.567 181 T N 2.700 117.359 114.554 0.174 0.000 3.435 181 T HA 0.564 4.914 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 -0.782 61.490 62.100 0.287 0.000 1.104 181 T CB 0.197 69.159 68.868 0.156 0.000 1.196 181 T HN 0.664 nan 8.240 nan 0.000 0.471 182 L N 1.717 123.118 121.223 0.297 0.000 2.397 182 L HA 1.070 5.409 4.340 -0.000 0.000 0.251 182 L C -0.734 176.233 176.870 0.161 0.000 1.064 182 L CA -0.807 54.168 54.840 0.225 0.000 0.859 182 L CB 1.714 43.922 42.059 0.247 0.000 1.468 182 L HN 0.796 nan 8.230 nan 0.000 0.411 183 S N -0.594 115.210 115.700 0.175 0.000 2.546 183 S HA 0.864 5.334 4.470 -0.000 0.000 0.274 183 S C -0.799 173.975 174.600 0.290 0.000 1.121 183 S CA -0.418 57.873 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 1.102 nan 8.310 nan 0.000 0.474 184 S N 1.071 116.953 115.700 0.303 0.000 2.538 184 S HA 0.815 5.284 4.470 -0.000 0.000 0.288 184 S C -0.565 174.321 174.600 0.476 0.000 1.108 184 S CA -0.335 58.136 58.200 0.452 0.000 0.971 184 S CB 1.310 64.772 63.200 0.437 0.000 1.041 184 S HN 1.395 nan 8.310 nan 0.000 0.483 185 S N 2.808 118.726 115.700 0.362 0.000 2.648 185 S HA 0.938 5.408 4.470 -0.000 0.000 0.305 185 S C -0.515 173.923 174.600 -0.269 0.000 1.094 185 S CA -0.567 57.670 58.200 0.061 0.000 0.983 185 S CB 1.254 64.477 63.200 0.038 0.000 1.101 185 S HN 0.833 nan 8.310 nan 0.000 0.514 186 V N -0.265 119.296 119.914 -0.588 0.000 3.119 186 V HA 0.889 5.009 4.120 -0.000 0.000 0.311 186 V C -0.553 175.245 176.094 -0.493 0.000 1.259 186 V CA -0.901 60.961 62.300 -0.729 0.000 1.067 186 V CB 1.568 32.661 31.823 -1.218 0.000 1.123 186 V HN 1.093 nan 8.190 nan 0.000 0.463 187 T N 0.838 115.147 114.554 -0.407 0.000 3.291 187 T HA 0.657 5.006 4.350 -0.000 0.000 0.344 187 T C -0.978 173.593 174.700 -0.215 0.000 1.293 187 T CA -0.331 61.599 62.100 -0.284 0.000 1.108 187 T CB 1.613 70.341 68.868 -0.233 0.000 1.231 187 T HN 1.484 nan 8.240 nan 0.000 0.474 188 V N -0.055 119.763 119.914 -0.160 0.000 3.226 188 V HA 0.867 4.986 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 0.800 178.133 177.300 0.055 0.000 1.209 189 P CA 0.476 63.587 63.100 0.019 0.000 0.763 189 P CB 0.940 32.651 31.700 0.020 0.000 0.816 190 S N 1.659 117.391 115.700 0.054 0.000 2.420 190 S HA -0.203 4.267 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 1.874 60.127 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 0.671 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 4.260 4.470 -0.000 0.000 0.216 191 S C 2.251 176.885 174.600 0.058 0.000 1.033 191 S CA 1.829 60.053 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 -3.008 111.591 114.554 0.076 0.000 2.792 192 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 192 T C 0.198 175.008 174.700 0.183 0.000 1.059 192 T CA 1.183 63.345 62.100 0.102 0.000 1.136 192 T CB -0.701 68.223 68.868 0.093 0.000 0.846 192 T HN 0.657 nan 8.240 nan 0.000 0.489 193 W N 1.999 123.292 121.300 -0.011 0.000 2.915 193 W HA 0.534 5.194 4.660 -0.000 0.000 0.337 193 W C -2.552 173.964 176.519 -0.004 0.000 1.102 193 W CA -2.517 54.825 57.345 -0.006 0.000 1.224 193 W CB 2.062 31.514 29.460 -0.014 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 0.510 62.893 63.100 -1.195 0.000 0.961 194 P CB 0.212 30.970 31.700 -1.570 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 0.939 175.515 174.600 -0.040 0.000 1.039 195 S CA 0.914 59.056 58.200 -0.096 0.000 1.033 195 S CB -0.747 62.427 63.200 -0.044 0.000 0.887 195 S HN 0.289 nan 8.310 nan 0.000 0.447 196 E N 0.302 120.515 120.200 0.023 0.000 2.267 196 E HA 0.487 4.837 4.350 -0.000 0.000 0.258 196 E C -0.492 176.192 176.600 0.140 0.000 1.074 196 E CA -0.492 55.953 56.400 0.075 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 -0.083 114.564 114.554 0.156 0.000 2.859 197 T HA 0.477 4.827 4.350 -0.000 0.000 0.281 197 T C -1.044 173.806 174.700 0.249 0.000 1.005 197 T CA -0.600 61.630 62.100 0.216 0.000 1.025 197 T CB 0.795 69.747 68.868 0.141 0.000 0.977 197 T HN 0.124 nan 8.240 nan 0.000 0.458 198 V N 3.751 123.855 119.914 0.318 0.000 2.735 198 V HA 0.838 4.958 4.120 -0.000 0.000 0.310 198 V C -0.028 176.231 176.094 0.274 0.000 1.061 198 V CA -0.634 61.816 62.300 0.250 0.000 0.913 198 V CB 2.142 34.029 31.823 0.107 0.000 1.005 198 V HN 1.108 nan 8.190 nan 0.000 0.428 199 T N 3.224 117.955 114.554 0.296 0.000 3.097 199 T HA 0.389 4.739 4.350 -0.000 0.000 0.332 199 T C -0.690 174.025 174.700 0.025 0.000 1.269 199 T CA -0.470 61.740 62.100 0.183 0.000 1.076 199 T CB 0.883 69.808 68.868 0.095 0.000 1.209 199 T HN 1.127 nan 8.240 nan 0.000 0.474 200 C N 4.645 123.720 119.300 -0.375 0.000 2.350 200 C HA 0.769 5.229 4.460 -0.000 0.000 0.348 200 C C 0.044 174.738 174.990 -0.492 0.000 1.260 200 C CA -0.975 57.469 59.018 -0.956 0.000 1.966 200 C CB -0.313 26.419 27.740 -1.681 0.000 2.380 200 C HN 0.827 nan 8.230 nan 0.000 0.535 201 N N 2.847 121.293 118.700 -0.423 0.000 2.558 201 N HA 0.353 5.093 4.740 -0.000 0.000 0.242 201 N C -0.914 174.443 175.510 -0.255 0.000 0.979 201 N CA -0.199 52.702 53.050 -0.248 0.000 0.931 201 N CB 1.934 40.328 38.487 -0.155 0.000 1.122 201 N HN 0.732 nan 8.380 nan 0.000 0.508 202 V N 1.473 121.247 119.914 -0.234 0.000 2.427 202 V HA 0.792 4.912 4.120 -0.000 0.000 0.286 202 V C -0.512 175.491 176.094 -0.152 0.000 1.034 202 V CA -0.481 61.691 62.300 -0.213 0.000 0.893 202 V CB 0.976 32.654 31.823 -0.240 0.000 0.982 202 V HN 0.732 nan 8.190 nan 0.000 0.452 203 A N 5.465 128.208 122.820 -0.128 0.000 2.356 203 A HA 0.639 4.959 4.320 -0.000 0.000 0.310 203 A C -0.774 176.783 177.584 -0.045 0.000 1.075 203 A CA -0.522 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 5.561 124.547 119.070 -0.140 0.000 2.716 204 H HA 0.250 4.805 4.556 -0.000 0.000 0.260 204 H C -2.097 173.187 175.328 -0.072 0.000 1.280 204 H CA -1.744 54.226 56.048 -0.131 0.000 1.506 204 H CB 1.737 31.409 29.762 -0.150 0.000 1.514 204 H HN 0.514 nan 8.280 nan 0.000 0.502 205 P HA -0.218 nan 4.420 nan 0.000 0.215 205 P C 1.471 178.611 177.300 -0.267 0.000 1.157 205 P CA 1.804 64.794 63.100 -0.183 0.000 0.874 205 P CB 0.244 31.855 31.700 -0.148 0.000 0.790 206 A N 1.036 123.554 122.820 -0.504 0.000 1.929 206 A HA -0.241 4.079 4.320 -0.000 0.000 0.221 206 A C 2.297 179.733 177.584 -0.247 0.000 1.211 206 A CA 3.244 55.002 52.037 -0.465 0.000 0.657 206 A CB -1.688 16.890 19.000 -0.704 0.000 0.827 206 A HN 0.496 nan 8.150 nan 0.000 0.462 207 S N -2.037 113.554 115.700 -0.181 0.000 2.572 207 S HA 0.326 4.795 4.470 -0.000 0.000 0.228 207 S C 0.490 175.129 174.600 0.065 0.000 0.963 207 S CA 0.748 59.022 58.200 0.122 0.000 0.939 207 S CB -0.370 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 0.768 116.463 115.700 -0.010 0.000 3.631 208 S HA -0.129 4.341 4.470 -0.000 0.000 0.366 208 S C 0.060 174.670 174.600 0.015 0.000 0.993 208 S CA 1.005 59.200 58.200 -0.007 0.000 1.167 208 S CB -2.383 60.817 63.200 -0.001 0.000 0.909 208 S HN 0.794 nan 8.310 nan 0.000 0.478 209 T N 1.068 115.642 114.554 0.034 0.000 2.893 209 T HA 0.708 5.058 4.350 -0.000 0.000 0.291 209 T C -0.343 174.358 174.700 0.002 0.000 1.028 209 T CA -0.776 61.341 62.100 0.028 0.000 0.995 209 T CB 2.284 71.183 68.868 0.052 0.000 1.051 209 T HN 0.280 nan 8.240 nan 0.000 0.470 210 K N 1.611 121.999 120.400 -0.021 0.000 2.535 210 K HA 0.692 5.011 4.320 -0.000 0.000 0.251 210 K C -1.803 174.764 176.600 -0.055 0.000 0.942 210 K CA -0.561 55.700 56.287 -0.044 0.000 0.798 210 K CB 1.706 34.182 32.500 -0.040 0.000 1.267 210 K HN 0.387 nan 8.250 nan 0.000 0.434 211 V N 2.677 122.542 119.914 -0.083 0.000 2.789 211 V HA 0.478 4.598 4.120 -0.000 0.000 0.311 211 V C -1.233 174.797 176.094 -0.106 0.000 1.073 211 V CA -0.892 61.355 62.300 -0.088 0.000 0.921 211 V CB 2.215 33.974 31.823 -0.106 0.000 1.009 211 V HN 0.773 nan 8.190 nan 0.000 0.426 212 D N 3.209 123.561 120.400 -0.082 0.000 2.593 212 D HA 0.425 5.065 4.640 -0.000 0.000 0.251 212 D C -0.813 175.451 176.300 -0.059 0.000 1.140 212 D CA -0.597 53.352 54.000 -0.085 0.000 0.855 212 D CB 2.389 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 1.670 122.025 120.400 -0.076 0.000 2.358 213 K HA 0.259 4.579 4.320 -0.000 0.000 0.260 213 K C -0.215 176.397 176.600 0.021 0.000 0.956 213 K CA -0.630 55.645 56.287 -0.020 0.000 0.834 213 K CB 2.715 35.200 32.500 -0.025 0.000 1.102 213 K HN 0.301 nan 8.250 nan 0.000 0.431 214 K N 4.494 124.935 120.400 0.069 0.000 2.276 214 K HA 0.219 4.538 4.320 -0.000 0.000 0.285 214 K C -0.091 176.614 176.600 0.175 0.000 1.062 214 K CA -0.559 55.803 56.287 0.125 0.000 0.918 214 K CB 0.557 33.128 32.500 0.118 0.000 1.055 214 K HN 0.386 nan 8.250 nan 0.000 0.477 215 I N 6.575 127.285 120.570 0.234 0.000 2.363 215 I HA 0.044 4.214 4.170 -0.000 0.000 0.292 215 I C 0.092 176.475 176.117 0.443 0.000 1.075 215 I CA -0.252 61.203 61.300 0.260 0.000 1.333 215 I CB 0.322 38.410 38.000 0.146 0.000 1.415 215 I HN 0.377 nan 8.210 nan 0.000 0.502 216 V N 6.442 126.583 119.914 0.378 0.000 2.604 216 V HA 0.595 4.715 4.120 -0.000 0.000 0.305 216 V C -2.369 173.942 176.094 0.362 0.000 1.043 216 V CA -2.239 60.278 62.300 0.360 0.000 0.888 216 V CB 1.473 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 -0.019 177.355 177.300 0.122 0.000 1.173 217 P CA 0.148 63.346 63.100 0.164 0.000 0.768 217 P CB 0.237 31.829 31.700 -0.181 0.000 0.758 218 R N 2.261 122.852 120.500 0.152 0.000 2.449 218 R HA 0.297 4.636 4.340 -0.000 0.000 0.296 218 R C -0.837 175.496 176.300 0.056 0.000 1.047 218 R CA -0.184 55.972 56.100 0.094 0.000 1.018 218 R CB 0.136 30.490 30.300 0.090 0.000 0.962 218 R HN 0.294 nan 8.270 nan 0.000 0.428 219 D N 1.586 122.008 120.400 0.036 0.000 2.340 219 D HA 0.443 5.083 4.640 -0.000 0.000 0.240 219 D C -1.088 175.221 176.300 0.016 0.000 1.001 219 D CA -0.282 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