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 1i32_1_C DATA FIRST_RESID 1 DATA SEQUENCE APIKVGINGF GRIGRMVFQA ICDQGLIGTE IDVVAVVDMS TNAEYFAYQM DATA SEQUENCE KHDTVHGRPK YTVEAVKSSP SVETADVLVV NGHRIKCVKA QRNPADLPWG DATA SEQUENCE KLGVDYVIES TGLFTDKLKA EGHIKGGAKK VVISAPASGG AKTIVMGVNQ DATA SEQUENCE HEYSPASHHV VSNASCTTNC LAPIVHVLTK ENFGIETGLM TTIHSYTATQ DATA SEQUENCE KTVDGVSLKD WRGGRAAAVN IIPSTTGAAK AVGMVIPSTK GKLTGMSFRV DATA SEQUENCE PTPDVSVVDL TFRATRDTSI QEIDKAIKKA AQTYMKGILG FTDEELVSAD DATA SEQUENCE FINDNRSSVY DSKATLQNNL PGEKRFFKVV SWYDNEWAYS HRVVDLVRYM DATA SEQUENCE AAKDAASS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.569 177.584 -0.025 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 P HA 0.326 nan 4.420 nan 0.000 0.264 2 P C -0.136 177.140 177.300 -0.041 0.000 1.193 2 P CA 0.081 63.152 63.100 -0.049 0.000 0.763 2 P CB 0.339 32.013 31.700 -0.045 0.000 0.810 3 I N 3.477 123.997 120.570 -0.083 0.000 2.587 3 I HA -0.000 4.170 4.170 0.000 0.000 0.284 3 I C 0.907 177.007 176.117 -0.028 0.000 1.134 3 I CA -0.121 61.121 61.300 -0.097 0.000 1.410 3 I CB 0.212 38.061 38.000 -0.251 0.000 1.392 3 I HN 0.075 nan 8.210 nan 0.000 0.545 4 K N 7.407 127.844 120.400 0.063 0.000 2.292 4 K HA 0.296 4.616 4.320 0.000 0.000 0.290 4 K C -0.354 176.303 176.600 0.094 0.000 1.083 4 K CA -0.195 56.142 56.287 0.083 0.000 0.918 4 K CB 0.855 33.413 32.500 0.096 0.000 1.089 4 K HN 0.520 nan 8.250 nan 0.000 0.473 5 V N -0.819 119.123 119.914 0.046 0.000 2.960 5 V HA 0.963 5.083 4.120 0.000 0.000 0.315 5 V C 0.070 176.151 176.094 -0.022 0.000 1.087 5 V CA -0.897 61.404 62.300 0.002 0.000 0.982 5 V CB 2.120 33.935 31.823 -0.014 0.000 1.039 5 V HN 0.647 nan 8.190 nan 0.000 0.437 6 G N 3.283 111.986 108.800 -0.162 0.000 2.643 6 G HA2 0.656 4.616 3.960 0.000 0.000 0.305 6 G HA3 0.656 4.616 3.960 0.000 0.000 0.305 6 G C -1.160 173.664 174.900 -0.127 0.000 1.387 6 G CA -0.684 44.344 45.100 -0.120 0.000 0.982 6 G HN 0.662 nan 8.290 nan 0.000 0.501 7 I N 2.087 122.693 120.570 0.060 0.000 2.312 7 I HA 0.222 4.392 4.170 0.000 0.000 0.290 7 I C -0.275 175.966 176.117 0.207 0.000 1.008 7 I CA -1.181 60.177 61.300 0.097 0.000 1.226 7 I CB 1.076 39.175 38.000 0.165 0.000 1.371 7 I HN 0.405 nan 8.210 nan 0.000 0.468 8 N N 5.057 123.882 118.700 0.210 0.000 2.439 8 N HA 0.552 5.292 4.740 0.000 0.000 0.249 8 N C -0.031 175.651 175.510 0.287 0.000 1.003 8 N CA 0.243 53.490 53.050 0.327 0.000 0.942 8 N CB 0.817 39.561 38.487 0.428 0.000 1.115 8 N HN 0.876 nan 8.380 nan 0.000 0.505 9 G N 2.877 111.839 108.800 0.269 0.000 3.380 9 G HA2 -0.160 3.800 3.960 0.000 0.000 0.685 9 G HA3 -0.160 3.800 3.960 0.000 0.000 0.685 9 G C -0.971 174.080 174.900 0.251 0.000 1.136 9 G CA -0.826 44.420 45.100 0.243 0.000 1.011 9 G HN 0.462 nan 8.290 nan 0.000 0.471 10 F N 3.785 123.734 119.950 -0.002 0.000 2.701 10 F HA 0.562 5.090 4.527 0.000 0.000 0.315 10 F C 1.109 176.887 175.800 -0.036 0.000 1.277 10 F CA -0.048 57.873 58.000 -0.131 0.000 1.180 10 F CB 0.252 38.968 39.000 -0.474 0.000 1.273 10 F HN 0.685 nan 8.300 nan 0.000 0.532 11 G N 0.843 109.617 108.800 -0.043 0.000 2.695 11 G HA2 0.180 4.140 3.960 0.000 0.000 0.213 11 G HA3 0.180 4.140 3.960 0.000 0.000 0.213 11 G C 1.075 175.907 174.900 -0.113 0.000 1.406 11 G CA -0.351 44.738 45.100 -0.018 0.000 1.049 11 G HN 0.096 nan 8.290 nan 0.000 0.573 12 R N -0.730 119.758 120.500 -0.020 0.000 2.097 12 R HA -0.118 4.222 4.340 0.000 0.000 0.236 12 R C 2.552 178.836 176.300 -0.027 0.000 1.135 12 R CA 1.164 57.260 56.100 -0.008 0.000 0.934 12 R CB -0.967 29.369 30.300 0.061 0.000 0.846 12 R HN 0.485 nan 8.270 nan 0.000 0.431 13 I N -0.225 120.352 120.570 0.012 0.000 2.118 13 I HA -0.200 3.970 4.170 0.000 0.000 0.241 13 I C 2.472 178.579 176.117 -0.018 0.000 1.070 13 I CA 1.838 63.161 61.300 0.040 0.000 1.327 13 I CB -1.977 36.073 38.000 0.083 0.000 1.034 13 I HN 0.250 nan 8.210 nan 0.000 0.405 14 G N 0.927 109.689 108.800 -0.064 0.000 2.491 14 G HA2 -0.262 3.698 3.960 0.000 0.000 0.218 14 G HA3 -0.262 3.698 3.960 0.000 0.000 0.218 14 G C 1.908 176.639 174.900 -0.282 0.000 1.180 14 G CA 0.614 45.655 45.100 -0.098 0.000 0.774 14 G HN 0.322 nan 8.290 nan 0.000 0.562 15 R N -0.660 119.460 120.500 -0.634 0.000 2.080 15 R HA -0.023 4.317 4.340 0.000 0.000 0.236 15 R C 2.823 179.044 176.300 -0.133 0.000 1.137 15 R CA 1.478 57.219 56.100 -0.598 0.000 0.943 15 R CB -0.460 29.518 30.300 -0.536 0.000 0.846 15 R HN 0.292 nan 8.270 nan 0.000 0.431 16 M N 0.381 119.923 119.600 -0.098 0.000 2.089 16 M HA -0.190 4.290 4.480 0.000 0.000 0.257 16 M C 2.461 178.668 176.300 -0.155 0.000 1.071 16 M CA 1.606 56.864 55.300 -0.070 0.000 1.096 16 M CB -0.847 31.746 32.600 -0.012 0.000 1.330 16 M HN 0.025 nan 8.290 nan 0.000 0.403 17 V N 0.021 119.871 119.914 -0.106 0.000 2.255 17 V HA -0.294 3.826 4.120 0.000 0.000 0.247 17 V C 2.225 178.249 176.094 -0.117 0.000 1.051 17 V CA 2.118 64.336 62.300 -0.137 0.000 1.018 17 V CB -0.946 30.844 31.823 -0.055 0.000 0.641 17 V HN 0.303 nan 8.190 nan 0.000 0.445 18 F N 0.952 120.829 119.950 -0.123 0.000 2.095 18 F HA -0.241 4.286 4.527 0.000 0.000 0.298 18 F C 2.550 178.265 175.800 -0.141 0.000 1.104 18 F CA 2.046 60.005 58.000 -0.069 0.000 1.232 18 F CB -0.478 38.593 39.000 0.118 0.000 0.987 18 F HN 0.190 nan 8.300 nan 0.000 0.475 19 Q N -0.132 119.561 119.800 -0.178 0.000 2.124 19 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 19 Q C 2.434 178.216 176.000 -0.362 0.000 0.977 19 Q CA 1.410 57.094 55.803 -0.198 0.000 0.850 19 Q CB -0.524 28.271 28.738 0.094 0.000 0.901 19 Q HN 0.541 nan 8.270 nan 0.000 0.429 20 A N 0.811 123.310 122.820 -0.534 0.000 1.972 20 A HA -0.153 4.167 4.320 0.000 0.000 0.219 20 A C 1.996 179.207 177.584 -0.622 0.000 1.169 20 A CA 0.992 52.522 52.037 -0.844 0.000 0.635 20 A CB -0.497 17.842 19.000 -1.102 0.000 0.810 20 A HN 0.289 nan 8.150 nan 0.000 0.446 21 I N -0.660 119.593 120.570 -0.529 0.000 2.163 21 I HA -0.303 3.867 4.170 0.000 0.000 0.240 21 I C 2.500 178.331 176.117 -0.478 0.000 1.081 21 I CA 1.179 62.205 61.300 -0.457 0.000 1.353 21 I CB -0.574 37.166 38.000 -0.433 0.000 1.054 21 I HN 0.372 nan 8.210 nan 0.000 0.407 22 C N 0.495 119.384 119.300 -0.686 0.000 2.432 22 C HA -0.204 4.256 4.460 0.000 0.000 0.277 22 C C 2.598 177.370 174.990 -0.364 0.000 1.249 22 C CA 1.170 59.747 59.018 -0.736 0.000 1.725 22 C CB -1.087 25.784 27.740 -1.449 0.000 2.028 22 C HN 0.560 nan 8.230 nan 0.000 0.477 23 D N 0.205 120.504 120.400 -0.169 0.000 2.149 23 D HA -0.174 4.466 4.640 0.000 0.000 0.198 23 D C 2.117 178.448 176.300 0.052 0.000 0.990 23 D CA 1.312 55.386 54.000 0.123 0.000 0.839 23 D CB -0.221 40.725 40.800 0.243 0.000 0.948 23 D HN 0.569 nan 8.370 nan 0.000 0.460 24 Q N -1.000 118.758 119.800 -0.070 0.000 2.482 24 Q HA 0.135 4.475 4.340 0.000 0.000 0.209 24 Q C 1.142 177.105 176.000 -0.061 0.000 0.961 24 Q CA 0.494 56.271 55.803 -0.043 0.000 0.945 24 Q CB 0.360 29.039 28.738 -0.098 0.000 1.012 24 Q HN 0.426 nan 8.270 nan 0.000 0.515 25 G N 0.788 109.535 108.800 -0.087 0.000 2.198 25 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 25 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 25 G C 0.343 175.173 174.900 -0.117 0.000 1.025 25 G CA 0.098 45.148 45.100 -0.084 0.000 0.769 25 G HN 0.261 nan 8.290 nan 0.000 0.507 26 L N -0.496 120.627 121.223 -0.167 0.000 2.416 26 L HA 0.458 4.798 4.340 0.000 0.000 0.216 26 L C 1.627 178.370 176.870 -0.211 0.000 1.098 26 L CA -0.221 54.516 54.840 -0.172 0.000 0.840 26 L CB -0.210 41.739 42.059 -0.183 0.000 0.981 26 L HN 0.452 nan 8.230 nan 0.000 0.462 27 I N 0.682 121.094 120.570 -0.262 0.000 2.821 27 I HA 0.288 4.458 4.170 0.000 0.000 0.294 27 I C 1.392 177.329 176.117 -0.299 0.000 1.210 27 I CA 1.155 62.274 61.300 -0.303 0.000 1.430 27 I CB -0.181 37.626 38.000 -0.321 0.000 1.356 27 I HN 0.426 nan 8.210 nan 0.000 0.563 28 G N 4.230 112.742 108.800 -0.480 0.000 4.890 28 G HA2 -0.414 3.546 3.960 0.000 0.000 0.221 28 G HA3 -0.414 3.546 3.960 0.000 0.000 0.221 28 G C 0.941 175.718 174.900 -0.206 0.000 1.472 28 G CA 0.984 45.843 45.100 -0.401 0.000 0.962 28 G HN 0.938 nan 8.290 nan 0.000 0.671 29 T N -1.129 113.341 114.554 -0.141 0.000 2.588 29 T HA 0.048 4.398 4.350 0.000 0.000 0.261 29 T C 1.875 176.514 174.700 -0.101 0.000 1.069 29 T CA 2.112 64.155 62.100 -0.094 0.000 1.172 29 T CB -0.358 68.466 68.868 -0.074 0.000 0.863 29 T HN 0.448 nan 8.240 nan 0.000 0.408 30 E N 1.056 121.186 120.200 -0.117 0.000 2.042 30 E HA 0.250 4.600 4.350 0.000 0.000 0.189 30 E C 0.888 177.406 176.600 -0.136 0.000 0.974 30 E CA 0.520 56.851 56.400 -0.116 0.000 0.806 30 E CB 0.039 29.669 29.700 -0.117 0.000 0.769 30 E HN 0.580 nan 8.360 nan 0.000 0.451 31 I N 1.817 122.288 120.570 -0.166 0.000 2.404 31 I HA 0.138 4.309 4.170 0.000 0.000 0.293 31 I C -0.227 175.776 176.117 -0.191 0.000 0.992 31 I CA -0.653 60.550 61.300 -0.163 0.000 1.149 31 I CB 1.684 39.585 38.000 -0.164 0.000 1.315 31 I HN -0.186 nan 8.210 nan 0.000 0.446 32 D N 6.836 127.164 120.400 -0.120 0.000 2.473 32 D HA 0.174 4.814 4.640 0.000 0.000 0.226 32 D C -0.614 175.736 176.300 0.082 0.000 1.089 32 D CA -0.364 53.589 54.000 -0.078 0.000 0.883 32 D CB 1.436 42.255 40.800 0.031 0.000 1.029 32 D HN 0.107 nan 8.370 nan 0.000 0.517 33 V N 5.626 125.643 119.914 0.171 0.000 2.326 33 V HA -0.016 4.104 4.120 0.000 0.000 0.249 33 V C 1.871 178.109 176.094 0.240 0.000 1.114 33 V CA -0.293 62.139 62.300 0.220 0.000 1.028 33 V CB 0.636 32.662 31.823 0.339 0.000 1.170 33 V HN 0.434 nan 8.190 nan 0.000 0.494 34 V N 3.615 123.628 119.914 0.166 0.000 2.332 34 V HA -0.031 4.089 4.120 0.000 0.000 0.248 34 V C 1.081 177.212 176.094 0.062 0.000 1.055 34 V CA 1.961 64.334 62.300 0.123 0.000 1.038 34 V CB -0.565 31.335 31.823 0.128 0.000 0.651 34 V HN 0.952 nan 8.190 nan 0.000 0.450 35 A N -1.116 121.744 122.820 0.066 0.000 2.586 35 A HA 0.656 4.977 4.320 0.000 0.000 0.291 35 A C -1.130 176.432 177.584 -0.036 0.000 1.062 35 A CA 0.048 52.080 52.037 -0.008 0.000 0.666 35 A CB 1.539 20.557 19.000 0.030 0.000 1.281 35 A HN 0.730 nan 8.150 nan 0.000 0.421 36 V N -1.225 118.569 119.914 -0.200 0.000 2.715 36 V HA 0.926 5.047 4.120 0.000 0.000 0.310 36 V C -0.625 175.380 176.094 -0.149 0.000 1.054 36 V CA -0.814 61.312 62.300 -0.290 0.000 0.928 36 V CB 1.390 32.629 31.823 -0.974 0.000 1.007 36 V HN 1.033 nan 8.190 nan 0.000 0.437 37 V N 3.321 123.233 119.914 -0.003 0.000 2.487 37 V HA 0.707 4.827 4.120 0.000 0.000 0.298 37 V C -0.582 175.593 176.094 0.135 0.000 1.028 37 V CA -0.090 62.244 62.300 0.057 0.000 0.860 37 V CB 1.302 33.172 31.823 0.077 0.000 0.991 37 V HN 1.136 nan 8.190 nan 0.000 0.427 38 D N 2.819 123.320 120.400 0.168 0.000 2.643 38 D HA 0.332 4.972 4.640 0.000 0.000 0.283 38 D C 0.622 177.050 176.300 0.213 0.000 1.242 38 D CA -0.573 53.574 54.000 0.245 0.000 0.863 38 D CB 2.226 43.261 40.800 0.392 0.000 1.382 38 D HN 0.277 nan 8.370 nan 0.000 0.444 39 M N -0.014 119.708 119.600 0.203 0.000 2.446 39 M HA -0.030 4.450 4.480 0.000 0.000 0.263 39 M C 0.975 177.350 176.300 0.125 0.000 1.066 39 M CA 1.031 56.416 55.300 0.142 0.000 1.087 39 M CB -0.863 31.813 32.600 0.126 0.000 1.406 39 M HN 0.125 nan 8.290 nan 0.000 0.459 40 S N -0.103 115.705 115.700 0.179 0.000 2.568 40 S HA 0.441 4.911 4.470 0.000 0.000 0.293 40 S C 0.608 175.283 174.600 0.125 0.000 1.089 40 S CA -0.593 57.664 58.200 0.096 0.000 0.945 40 S CB 1.628 64.842 63.200 0.024 0.000 1.077 40 S HN 0.385 nan 8.310 nan 0.000 0.485 41 T N 0.196 114.764 114.554 0.022 0.000 3.182 41 T HA 0.274 4.624 4.350 0.000 0.000 0.277 41 T C 0.209 174.860 174.700 -0.082 0.000 1.013 41 T CA -0.426 61.703 62.100 0.048 0.000 0.900 41 T CB -0.435 68.456 68.868 0.038 0.000 1.098 41 T HN 0.435 nan 8.240 nan 0.000 0.543 42 N N 2.035 120.584 118.700 -0.251 0.000 2.434 42 N HA 0.277 5.017 4.740 0.000 0.000 0.273 42 N C 1.367 176.662 175.510 -0.358 0.000 1.210 42 N CA 0.218 53.120 53.050 -0.247 0.000 0.992 42 N CB 0.776 39.138 38.487 -0.209 0.000 1.355 42 N HN 0.469 nan 8.380 nan 0.000 0.495 43 A N 3.841 126.599 122.820 -0.102 0.000 2.019 43 A HA -0.126 4.194 4.320 0.000 0.000 0.219 43 A C 1.869 179.512 177.584 0.097 0.000 1.164 43 A CA 1.116 53.194 52.037 0.068 0.000 0.644 43 A CB -0.158 18.902 19.000 0.100 0.000 0.805 43 A HN 0.757 nan 8.150 nan 0.000 0.449 44 E N -1.630 118.606 120.200 0.060 0.000 2.106 44 E HA -0.198 4.152 4.350 0.000 0.000 0.192 44 E C 1.814 178.530 176.600 0.193 0.000 0.984 44 E CA 1.334 57.804 56.400 0.118 0.000 0.806 44 E CB -0.284 29.466 29.700 0.084 0.000 0.750 44 E HN 0.791 nan 8.360 nan 0.000 0.458 45 Y N 0.431 120.720 120.300 -0.019 0.000 2.293 45 Y HA -0.185 4.365 4.550 0.000 0.000 0.291 45 Y C 1.748 177.794 175.900 0.243 0.000 1.137 45 Y CA 1.027 59.159 58.100 0.054 0.000 1.202 45 Y CB -0.146 38.250 38.460 -0.107 0.000 0.990 45 Y HN -0.069 nan 8.280 nan 0.000 0.537 46 F N -0.369 119.683 119.950 0.171 0.000 2.206 46 F HA -0.019 4.508 4.527 0.000 0.000 0.298 46 F C 2.600 178.483 175.800 0.139 0.000 1.090 46 F CA 0.739 58.826 58.000 0.146 0.000 1.323 46 F CB -1.496 37.646 39.000 0.237 0.000 1.028 46 F HN 0.104 nan 8.300 nan 0.000 0.492 47 A N -0.344 122.678 122.820 0.336 0.000 1.865 47 A HA -0.285 4.035 4.320 0.000 0.000 0.217 47 A C 2.164 179.869 177.584 0.202 0.000 1.191 47 A CA 1.768 53.957 52.037 0.252 0.000 0.623 47 A CB -1.663 17.465 19.000 0.215 0.000 0.826 47 A HN 0.446 nan 8.150 nan 0.000 0.444 48 Y N 0.783 121.150 120.300 0.111 0.000 2.069 48 Y HA -0.319 4.231 4.550 0.000 0.000 0.278 48 Y C 2.456 178.413 175.900 0.095 0.000 1.175 48 Y CA 2.474 60.653 58.100 0.131 0.000 1.134 48 Y CB -0.702 37.834 38.460 0.128 0.000 0.965 48 Y HN 0.472 nan 8.280 nan 0.000 0.498 49 Q N -0.669 119.015 119.800 -0.193 0.000 2.170 49 Q HA -0.198 4.142 4.340 0.000 0.000 0.203 49 Q C 2.306 178.226 176.000 -0.134 0.000 0.976 49 Q CA 1.889 57.525 55.803 -0.279 0.000 0.858 49 Q CB -0.173 28.467 28.738 -0.163 0.000 0.907 49 Q HN 0.593 nan 8.270 nan 0.000 0.433 50 M N -0.157 119.440 119.600 -0.005 0.000 2.334 50 M HA -0.078 4.402 4.480 0.000 0.000 0.266 50 M C 1.721 177.995 176.300 -0.044 0.000 1.082 50 M CA 1.116 56.456 55.300 0.067 0.000 1.141 50 M CB 0.121 32.866 32.600 0.241 0.000 1.380 50 M HN -0.011 nan 8.290 nan 0.000 0.440 51 K N -0.574 119.719 120.400 -0.179 0.000 2.296 51 K HA -0.015 4.306 4.320 0.000 0.000 0.200 51 K C -0.112 176.072 176.600 -0.692 0.000 1.048 51 K CA 0.700 56.727 56.287 -0.432 0.000 0.966 51 K CB 0.166 32.359 32.500 -0.512 0.000 0.754 51 K HN 0.356 nan 8.250 nan 0.000 0.466 52 H N 0.140 119.113 119.070 -0.160 0.000 2.906 52 H HA 0.214 4.770 4.556 0.000 0.000 0.324 52 H C -1.337 173.897 175.328 -0.156 0.000 0.973 52 H CA -0.631 55.316 56.048 -0.169 0.000 1.321 52 H CB 1.351 30.968 29.762 -0.241 0.000 1.535 52 H HN 0.008 nan 8.280 nan 0.000 0.518 53 D N 2.380 122.793 120.400 0.022 0.000 2.549 53 D HA 0.127 4.767 4.640 0.000 0.000 0.251 53 D C 0.730 177.035 176.300 0.007 0.000 1.153 53 D CA -0.396 53.622 54.000 0.030 0.000 0.861 53 D CB 1.881 42.739 40.800 0.097 0.000 1.207 53 D HN 0.390 nan 8.370 nan 0.000 0.543 54 T N 2.072 116.625 114.554 -0.002 0.000 2.653 54 T HA -0.121 4.229 4.350 0.000 0.000 0.268 54 T C 1.800 176.449 174.700 -0.085 0.000 1.035 54 T CA 1.190 63.277 62.100 -0.022 0.000 1.154 54 T CB 0.240 69.108 68.868 0.000 0.000 0.862 54 T HN 0.315 nan 8.240 nan 0.000 0.441 55 V N 0.043 119.858 119.914 -0.165 0.000 2.685 55 V HA 0.020 4.140 4.120 0.000 0.000 0.244 55 V C 1.864 177.671 176.094 -0.478 0.000 1.054 55 V CA 0.966 63.054 62.300 -0.354 0.000 1.076 55 V CB -0.282 31.231 31.823 -0.516 0.000 0.725 55 V HN 0.545 nan 8.190 nan 0.000 0.467 56 H N -0.251 118.772 119.070 -0.078 0.000 2.586 56 H HA 0.418 4.974 4.556 0.000 0.000 0.273 56 H C 1.420 176.655 175.328 -0.154 0.000 0.997 56 H CA 0.765 56.711 56.048 -0.170 0.000 1.177 56 H CB 0.517 30.186 29.762 -0.155 0.000 1.471 56 H HN 0.452 nan 8.280 nan 0.000 0.538 57 G N 1.696 110.482 108.800 -0.023 0.000 2.539 57 G HA2 -0.318 3.642 3.960 0.000 0.000 0.256 57 G HA3 -0.318 3.642 3.960 0.000 0.000 0.256 57 G C -0.109 174.772 174.900 -0.033 0.000 1.233 57 G CA -0.180 44.901 45.100 -0.033 0.000 0.936 57 G HN 0.396 nan 8.290 nan 0.000 0.571 58 R N 1.885 122.347 120.500 -0.063 0.000 2.457 58 R HA 0.598 4.938 4.340 0.000 0.000 0.284 58 R C -1.599 174.596 176.300 -0.175 0.000 1.024 58 R CA -0.897 55.133 56.100 -0.117 0.000 1.025 58 R CB 0.871 31.115 30.300 -0.094 0.000 1.063 58 R HN 0.595 nan 8.270 nan 0.000 0.493 59 P HA 0.119 nan 4.420 nan 0.000 0.277 59 P C -0.839 176.145 177.300 -0.528 0.000 1.240 59 P CA -0.325 62.428 63.100 -0.578 0.000 0.798 59 P CB 0.936 31.983 31.700 -1.088 0.000 0.979 60 K N 0.993 121.126 120.400 -0.445 0.000 2.444 60 K HA 0.087 4.407 4.320 0.000 0.000 0.193 60 K C 0.585 177.131 176.600 -0.090 0.000 1.024 60 K CA 0.430 56.617 56.287 -0.166 0.000 1.077 60 K CB -0.621 31.880 32.500 0.001 0.000 0.833 60 K HN 0.596 nan 8.250 nan 0.000 0.517 61 Y N -1.075 119.234 120.300 0.014 0.000 2.630 61 Y HA 0.521 5.071 4.550 0.000 0.000 0.337 61 Y C 0.313 176.227 175.900 0.024 0.000 1.051 61 Y CA -1.764 56.345 58.100 0.014 0.000 1.121 61 Y CB 0.072 38.535 38.460 0.004 0.000 1.299 61 Y HN -0.121 nan 8.280 nan 0.000 0.498 62 T N -0.428 114.271 114.554 0.243 0.000 2.882 62 T HA 0.698 5.049 4.350 0.000 0.000 0.287 62 T C -0.860 173.991 174.700 0.252 0.000 0.992 62 T CA -0.648 61.551 62.100 0.166 0.000 1.076 62 T CB 1.107 70.045 68.868 0.117 0.000 0.961 62 T HN 0.636 nan 8.240 nan 0.000 0.490 63 V N 2.792 122.821 119.914 0.193 0.000 2.525 63 V HA 0.608 4.728 4.120 0.000 0.000 0.299 63 V C -0.230 175.956 176.094 0.155 0.000 1.034 63 V CA -0.751 61.681 62.300 0.219 0.000 0.863 63 V CB 1.371 33.349 31.823 0.258 0.000 0.999 63 V HN 1.085 nan 8.190 nan 0.000 0.423 64 E N 3.178 123.466 120.200 0.146 0.000 2.343 64 E HA 0.827 5.177 4.350 0.000 0.000 0.270 64 E C -1.118 175.550 176.600 0.113 0.000 0.895 64 E CA -0.848 55.622 56.400 0.116 0.000 0.767 64 E CB 2.466 32.222 29.700 0.092 0.000 1.248 64 E HN 0.807 nan 8.360 nan 0.000 0.440 65 A N 2.776 125.657 122.820 0.101 0.000 2.303 65 A HA 0.632 4.952 4.320 0.000 0.000 0.320 65 A C -0.480 177.141 177.584 0.062 0.000 1.192 65 A CA -0.466 51.625 52.037 0.090 0.000 0.821 65 A CB 0.768 19.828 19.000 0.100 0.000 1.188 65 A HN 0.492 nan 8.150 nan 0.000 0.492 66 V N -0.001 119.941 119.914 0.047 0.000 3.164 66 V HA 0.724 4.844 4.120 0.000 0.000 0.313 66 V C -0.688 175.418 176.094 0.021 0.000 1.188 66 V CA -1.222 61.097 62.300 0.032 0.000 1.058 66 V CB 1.737 33.575 31.823 0.026 0.000 1.110 66 V HN 0.750 nan 8.190 nan 0.000 0.453 67 K N 0.982 121.391 120.400 0.014 0.000 2.206 67 K HA 0.442 4.762 4.320 0.000 0.000 0.264 67 K C 1.166 177.767 176.600 0.002 0.000 0.967 67 K CA 0.192 56.483 56.287 0.007 0.000 0.844 67 K CB 1.840 34.344 32.500 0.006 0.000 1.099 67 K HN 0.903 nan 8.250 nan 0.000 0.441 68 S N 0.934 116.632 115.700 -0.003 0.000 2.383 68 S HA -0.102 4.368 4.470 0.000 0.000 0.229 68 S C 0.714 175.311 174.600 -0.005 0.000 1.030 68 S CA 0.671 58.867 58.200 -0.008 0.000 1.002 68 S CB 0.032 63.226 63.200 -0.011 0.000 0.829 68 S HN 0.403 nan 8.310 nan 0.000 0.467 69 S N 1.801 117.499 115.700 -0.004 0.000 2.541 69 S HA 0.501 4.971 4.470 0.000 0.000 0.280 69 S C -2.393 172.206 174.600 -0.001 0.000 1.112 69 S CA -1.291 56.908 58.200 -0.003 0.000 0.925 69 S CB 2.276 65.474 63.200 -0.004 0.000 1.067 69 S HN 0.147 nan 8.310 nan 0.000 0.479 70 P HA -0.040 nan 4.420 nan 0.000 0.234 70 P C 0.677 177.977 177.300 0.000 0.000 1.162 70 P CA 0.810 63.911 63.100 0.002 0.000 0.759 70 P CB 0.032 31.733 31.700 0.003 0.000 0.813 71 S N -0.023 115.676 115.700 -0.001 0.000 2.406 71 S HA 0.002 4.472 4.470 0.000 0.000 0.224 71 S C 1.239 175.837 174.600 -0.004 0.000 1.030 71 S CA 0.193 58.391 58.200 -0.003 0.000 0.958 71 S CB -1.025 62.173 63.200 -0.004 0.000 0.811 71 S HN 0.199 nan 8.310 nan 0.000 0.489 72 V N 3.402 123.313 119.914 -0.004 0.000 2.720 72 V HA 0.054 4.174 4.120 0.000 0.000 0.307 72 V C 1.603 177.694 176.094 -0.005 0.000 1.071 72 V CA -0.049 62.248 62.300 -0.005 0.000 1.199 72 V CB 0.492 32.312 31.823 -0.005 0.000 0.900 72 V HN 0.455 nan 8.190 nan 0.000 0.494 73 E N 4.184 124.380 120.200 -0.008 0.000 2.072 73 E HA -0.067 4.283 4.350 0.000 0.000 0.190 73 E C 0.869 177.464 176.600 -0.008 0.000 0.982 73 E CA 1.479 57.874 56.400 -0.008 0.000 0.803 73 E CB -0.492 29.201 29.700 -0.011 0.000 0.755 73 E HN 1.029 nan 8.360 nan 0.000 0.453 74 T N -1.054 113.493 114.554 -0.011 0.000 2.824 74 T HA 0.729 5.079 4.350 0.000 0.000 0.282 74 T C -0.010 174.685 174.700 -0.008 0.000 0.993 74 T CA -0.394 61.699 62.100 -0.012 0.000 0.967 74 T CB 1.828 70.682 68.868 -0.024 0.000 0.960 74 T HN 0.380 nan 8.240 nan 0.000 0.441 75 A N 3.304 126.125 122.820 0.001 0.000 2.616 75 A HA 0.261 4.581 4.320 0.000 0.000 0.234 75 A C 1.053 178.640 177.584 0.005 0.000 1.024 75 A CA 0.405 52.448 52.037 0.010 0.000 0.758 75 A CB -0.170 18.846 19.000 0.026 0.000 0.939 75 A HN 0.994 nan 8.150 nan 0.000 0.510 76 D N 0.657 121.062 120.400 0.009 0.000 2.556 76 D HA 0.256 4.896 4.640 0.000 0.000 0.237 76 D C -0.504 175.805 176.300 0.015 0.000 1.296 76 D CA 0.021 54.028 54.000 0.012 0.000 0.807 76 D CB -0.258 40.543 40.800 0.001 0.000 1.084 76 D HN 0.194 nan 8.370 nan 0.000 0.510 77 V N 0.994 120.919 119.914 0.017 0.000 2.638 77 V HA 0.381 4.501 4.120 0.000 0.000 0.306 77 V C -0.907 175.200 176.094 0.023 0.000 1.052 77 V CA -0.874 61.427 62.300 0.003 0.000 0.885 77 V CB 2.323 34.140 31.823 -0.011 0.000 0.999 77 V HN 0.002 nan 8.190 nan 0.000 0.424 78 L N 4.773 125.999 121.223 0.005 0.000 2.295 78 L HA 0.645 4.985 4.340 0.000 0.000 0.285 78 L C -0.265 176.631 176.870 0.043 0.000 1.035 78 L CA -0.068 54.796 54.840 0.041 0.000 0.806 78 L CB 1.907 43.967 42.059 0.003 0.000 1.214 78 L HN 0.479 nan 8.230 nan 0.000 0.426 79 V N 5.160 125.126 119.914 0.086 0.000 2.325 79 V HA 0.403 4.523 4.120 0.000 0.000 0.280 79 V C -0.363 175.817 176.094 0.144 0.000 1.016 79 V CA -0.705 61.648 62.300 0.088 0.000 0.818 79 V CB 1.580 33.441 31.823 0.064 0.000 1.019 79 V HN 0.401 nan 8.190 nan 0.000 0.434 80 V N 4.963 124.987 119.914 0.183 0.000 2.370 80 V HA 0.428 4.548 4.120 0.000 0.000 0.283 80 V C 0.676 176.855 176.094 0.141 0.000 1.023 80 V CA -0.647 61.766 62.300 0.188 0.000 0.857 80 V CB 1.270 33.208 31.823 0.192 0.000 0.985 80 V HN 0.974 nan 8.190 nan 0.000 0.443 81 N N 4.530 123.309 118.700 0.131 0.000 2.716 81 N HA -0.241 4.499 4.740 0.000 0.000 0.250 81 N C 1.241 176.810 175.510 0.099 0.000 1.033 81 N CA 1.579 54.690 53.050 0.101 0.000 0.727 81 N CB -0.991 37.535 38.487 0.064 0.000 0.950 81 N HN 1.396 nan 8.380 nan 0.000 0.541 82 G N -1.333 107.528 108.800 0.102 0.000 2.363 82 G HA2 -0.388 3.572 3.960 0.000 0.000 0.238 82 G HA3 -0.388 3.572 3.960 0.000 0.000 0.238 82 G C 0.002 174.966 174.900 0.107 0.000 1.062 82 G CA 0.697 45.851 45.100 0.089 0.000 0.629 82 G HN 0.838 nan 8.290 nan 0.000 0.514 83 H N 2.033 121.126 119.070 0.039 0.000 2.848 83 H HA 0.623 5.179 4.556 0.000 0.000 0.341 83 H C 0.835 176.195 175.328 0.054 0.000 1.060 83 H CA 0.119 56.191 56.048 0.040 0.000 1.444 83 H CB 0.337 30.121 29.762 0.037 0.000 1.446 83 H HN 0.377 nan 8.280 nan 0.000 0.583 84 R N 4.700 124.894 120.500 -0.510 0.000 2.254 84 R HA 0.315 4.655 4.340 0.000 0.000 0.318 84 R C -0.726 175.335 176.300 -0.398 0.000 1.031 84 R CA -0.762 55.141 56.100 -0.327 0.000 0.905 84 R CB 0.734 30.908 30.300 -0.210 0.000 1.050 84 R HN 0.509 nan 8.270 nan 0.000 0.456 85 I N 3.099 123.564 120.570 -0.175 0.000 2.406 85 I HA 0.217 4.387 4.170 0.000 0.000 0.290 85 I C 0.093 176.134 176.117 -0.127 0.000 0.999 85 I CA -0.520 60.697 61.300 -0.140 0.000 1.124 85 I CB 1.555 39.459 38.000 -0.159 0.000 1.289 85 I HN 0.142 nan 8.210 nan 0.000 0.441 86 K N 4.122 124.459 120.400 -0.105 0.000 2.276 86 K HA 0.352 4.672 4.320 0.000 0.000 0.283 86 K C -1.045 175.495 176.600 -0.100 0.000 1.044 86 K CA -0.330 55.910 56.287 -0.078 0.000 0.944 86 K CB 1.178 33.649 32.500 -0.049 0.000 1.012 86 K HN 0.595 nan 8.250 nan 0.000 0.472 87 C N 4.068 123.333 119.300 -0.058 0.000 2.203 87 C HA 0.316 4.776 4.460 0.000 0.000 0.325 87 C C 0.394 175.380 174.990 -0.006 0.000 1.156 87 C CA -0.925 58.080 59.018 -0.022 0.000 1.597 87 C CB -0.414 27.378 27.740 0.087 0.000 2.148 87 C HN 0.374 nan 8.230 nan 0.000 0.472 88 V N 3.685 123.581 119.914 -0.029 0.000 2.612 88 V HA 0.383 4.503 4.120 0.000 0.000 0.301 88 V C 0.161 176.249 176.094 -0.009 0.000 1.046 88 V CA -0.764 61.512 62.300 -0.040 0.000 0.946 88 V CB 1.811 33.572 31.823 -0.102 0.000 1.003 88 V HN 0.716 nan 8.190 nan 0.000 0.459 89 K N 3.452 123.843 120.400 -0.015 0.000 2.368 89 K HA 0.484 4.804 4.320 0.000 0.000 0.282 89 K C 0.156 176.754 176.600 -0.003 0.000 1.035 89 K CA 0.348 56.640 56.287 0.008 0.000 0.973 89 K CB 0.593 33.091 32.500 -0.003 0.000 0.957 89 K HN 0.878 nan 8.250 nan 0.000 0.474 90 A N 4.083 126.928 122.820 0.043 0.000 2.386 90 A HA 0.254 4.574 4.320 0.000 0.000 0.246 90 A C -0.492 177.115 177.584 0.039 0.000 1.089 90 A CA -0.078 51.996 52.037 0.061 0.000 0.790 90 A CB 0.236 19.308 19.000 0.120 0.000 1.042 90 A HN 0.737 nan 8.150 nan 0.000 0.497 91 Q N -0.588 119.243 119.800 0.051 0.000 2.423 91 Q HA 0.363 4.703 4.340 0.000 0.000 0.278 91 Q C 0.625 176.681 176.000 0.094 0.000 1.097 91 Q CA -0.730 55.093 55.803 0.034 0.000 0.809 91 Q CB 1.833 30.553 28.738 -0.030 0.000 1.391 91 Q HN 0.834 nan 8.270 nan 0.000 0.428 92 R N 0.422 120.971 120.500 0.081 0.000 2.075 92 R HA -0.049 4.291 4.340 0.000 0.000 0.232 92 R C 0.405 176.794 176.300 0.147 0.000 1.126 92 R CA 0.978 57.158 56.100 0.132 0.000 0.963 92 R CB 0.127 30.479 30.300 0.087 0.000 0.858 92 R HN 0.430 nan 8.270 nan 0.000 0.435 93 N N 0.304 119.019 118.700 0.025 0.000 2.417 93 N HA 0.146 4.886 4.740 0.000 0.000 0.274 93 N C -2.223 173.168 175.510 -0.198 0.000 0.987 93 N CA -2.230 50.773 53.050 -0.079 0.000 0.912 93 N CB 1.851 40.308 38.487 -0.050 0.000 1.177 93 N HN -0.306 nan 8.380 nan 0.000 0.490 94 P HA -0.201 nan 4.420 nan 0.000 0.218 94 P C 0.628 177.810 177.300 -0.196 0.000 1.152 94 P CA 1.535 64.346 63.100 -0.482 0.000 0.857 94 P CB 0.169 31.218 31.700 -1.085 0.000 0.787 95 A N -0.650 122.069 122.820 -0.168 0.000 2.125 95 A HA -0.183 4.137 4.320 0.000 0.000 0.219 95 A C 1.700 179.244 177.584 -0.067 0.000 1.156 95 A CA 1.627 53.619 52.037 -0.074 0.000 0.671 95 A CB -0.988 17.972 19.000 -0.065 0.000 0.794 95 A HN 0.141 nan 8.150 nan 0.000 0.459 96 D N -0.464 119.880 120.400 -0.094 0.000 2.340 96 D HA 0.136 4.777 4.640 0.000 0.000 0.220 96 D C 0.257 176.464 176.300 -0.155 0.000 1.039 96 D CA 0.112 54.055 54.000 -0.096 0.000 0.866 96 D CB 0.038 40.794 40.800 -0.074 0.000 0.913 96 D HN 0.390 nan 8.370 nan 0.000 0.523 97 L N 2.815 123.900 121.223 -0.230 0.000 2.410 97 L HA 0.125 4.466 4.340 0.000 0.000 0.273 97 L C -1.527 175.049 176.870 -0.490 0.000 1.152 97 L CA -1.257 53.286 54.840 -0.494 0.000 0.855 97 L CB 0.613 42.167 42.059 -0.841 0.000 1.129 97 L HN -0.229 nan 8.230 nan 0.000 0.463 98 P HA -0.043 nan 4.420 nan 0.000 0.237 98 P C 0.567 177.770 177.300 -0.161 0.000 1.723 98 P CA 0.054 63.009 63.100 -0.242 0.000 0.882 98 P CB -0.171 31.419 31.700 -0.183 0.000 1.810 99 W N 0.996 122.299 121.300 0.005 0.000 2.333 99 W HA -0.127 4.533 4.660 0.000 0.000 0.316 99 W C 2.620 179.135 176.519 -0.007 0.000 1.215 99 W CA 1.039 58.383 57.345 -0.002 0.000 1.278 99 W CB -1.325 28.135 29.460 -0.000 0.000 1.154 99 W HN 0.135 nan 8.180 nan 0.000 0.486 100 G N 0.507 109.439 108.800 0.220 0.000 2.442 100 G HA2 -0.324 3.636 3.960 0.000 0.000 0.219 100 G HA3 -0.324 3.636 3.960 0.000 0.000 0.219 100 G C 1.423 176.370 174.900 0.078 0.000 1.141 100 G CA 1.290 46.462 45.100 0.119 0.000 0.763 100 G HN 0.291 nan 8.290 nan 0.000 0.554 101 K N 0.091 120.523 120.400 0.054 0.000 2.217 101 K HA 0.151 4.471 4.320 0.000 0.000 0.202 101 K C 2.071 178.694 176.600 0.039 0.000 1.051 101 K CA 0.550 56.853 56.287 0.027 0.000 0.952 101 K CB -0.189 32.308 32.500 -0.006 0.000 0.736 101 K HN 0.366 nan 8.250 nan 0.000 0.453 102 L N -0.222 121.044 121.223 0.071 0.000 2.529 102 L HA 0.199 4.539 4.340 0.000 0.000 0.223 102 L C 1.004 177.938 176.870 0.106 0.000 1.113 102 L CA 0.467 55.360 54.840 0.088 0.000 0.861 102 L CB 0.279 42.414 42.059 0.127 0.000 1.012 102 L HN 0.543 nan 8.230 nan 0.000 0.461 103 G N 0.660 109.527 108.800 0.112 0.000 2.149 103 G HA2 -0.225 3.735 3.960 0.000 0.000 0.235 103 G HA3 -0.225 3.735 3.960 0.000 0.000 0.235 103 G C 0.052 175.013 174.900 0.102 0.000 1.018 103 G CA -0.028 45.126 45.100 0.091 0.000 0.728 103 G HN 0.080 nan 8.290 nan 0.000 0.508 104 V N 0.628 120.631 119.914 0.148 0.000 2.498 104 V HA 0.359 4.479 4.120 0.000 0.000 0.279 104 V C 0.899 176.980 176.094 -0.022 0.000 1.048 104 V CA 0.222 62.574 62.300 0.086 0.000 0.967 104 V CB 1.579 33.486 31.823 0.139 0.000 0.988 104 V HN 0.292 nan 8.190 nan 0.000 0.473 105 D N 1.955 122.328 120.400 -0.045 0.000 2.525 105 D HA 0.087 4.727 4.640 0.000 0.000 0.248 105 D C -0.255 175.786 176.300 -0.432 0.000 1.000 105 D CA 0.974 54.863 54.000 -0.185 0.000 0.923 105 D CB 0.472 41.218 40.800 -0.090 0.000 1.101 105 D HN 0.537 nan 8.370 nan 0.000 0.493 106 Y N 0.930 121.117 120.300 -0.190 0.000 2.328 106 Y HA 0.420 4.970 4.550 0.000 0.000 0.337 106 Y C -0.010 175.670 175.900 -0.366 0.000 0.966 106 Y CA -0.751 57.216 58.100 -0.223 0.000 1.136 106 Y CB 1.888 40.258 38.460 -0.151 0.000 1.170 106 Y HN -0.380 nan 8.280 nan 0.000 0.470 107 V N 5.564 125.247 119.914 -0.384 0.000 2.435 107 V HA 0.368 4.488 4.120 0.000 0.000 0.290 107 V C -0.010 175.888 176.094 -0.327 0.000 1.030 107 V CA -0.872 61.062 62.300 -0.610 0.000 0.881 107 V CB 1.620 32.781 31.823 -1.103 0.000 0.983 107 V HN 0.611 nan 8.190 nan 0.000 0.445 108 I N 3.937 124.366 120.570 -0.235 0.000 2.287 108 I HA 0.273 4.443 4.170 0.000 0.000 0.290 108 I C 0.184 176.281 176.117 -0.033 0.000 1.069 108 I CA -0.403 60.843 61.300 -0.090 0.000 1.237 108 I CB 1.085 39.063 38.000 -0.037 0.000 1.418 108 I HN 0.582 nan 8.210 nan 0.000 0.481 109 E N 5.479 125.691 120.200 0.021 0.000 2.003 109 E HA 0.112 4.462 4.350 0.000 0.000 0.279 109 E C 0.187 176.898 176.600 0.186 0.000 1.132 109 E CA -0.183 56.319 56.400 0.169 0.000 0.888 109 E CB 0.444 30.311 29.700 0.278 0.000 1.056 109 E HN 0.548 nan 8.360 nan 0.000 0.399 110 S N 1.307 117.121 115.700 0.190 0.000 2.902 110 S HA 0.047 4.517 4.470 0.000 0.000 0.250 110 S C 0.937 175.628 174.600 0.150 0.000 1.046 110 S CA 0.022 58.315 58.200 0.155 0.000 1.069 110 S CB -0.146 63.128 63.200 0.123 0.000 0.967 110 S HN 0.419 nan 8.310 nan 0.000 0.530 111 T N -2.528 112.135 114.554 0.181 0.000 3.054 111 T HA 0.422 4.772 4.350 0.000 0.000 0.259 111 T C 1.816 176.532 174.700 0.026 0.000 1.092 111 T CA 0.954 63.127 62.100 0.121 0.000 1.121 111 T CB -0.463 68.492 68.868 0.145 0.000 0.912 111 T HN 1.380 nan 8.240 nan 0.000 0.489 112 G N 1.299 110.115 108.800 0.025 0.000 2.179 112 G HA2 -0.229 3.731 3.960 0.000 0.000 0.260 112 G HA3 -0.229 3.731 3.960 0.000 0.000 0.260 112 G C 0.645 175.475 174.900 -0.117 0.000 0.977 112 G CA 0.403 45.493 45.100 -0.017 0.000 0.641 112 G HN 0.570 nan 8.290 nan 0.000 0.533 113 L N -1.083 119.956 121.223 -0.308 0.000 2.616 113 L HA 0.453 4.793 4.340 0.000 0.000 0.229 113 L C 0.706 177.128 176.870 -0.747 0.000 1.110 113 L CA 0.116 54.601 54.840 -0.592 0.000 0.884 113 L CB 0.153 41.682 42.059 -0.883 0.000 1.115 113 L HN 0.147 nan 8.230 nan 0.000 0.481 114 F N -1.006 118.990 119.950 0.077 0.000 2.818 114 F HA 0.153 4.680 4.527 0.000 0.000 0.369 114 F C 1.709 177.554 175.800 0.074 0.000 1.327 114 F CA -0.575 57.466 58.000 0.068 0.000 1.211 114 F CB -0.376 38.671 39.000 0.078 0.000 1.036 114 F HN -0.115 nan 8.300 nan 0.000 0.510 115 T N -4.310 110.332 114.554 0.147 0.000 3.118 115 T HA -0.065 4.285 4.350 0.000 0.000 0.260 115 T C 0.400 175.165 174.700 0.109 0.000 1.139 115 T CA 0.225 62.396 62.100 0.118 0.000 1.085 115 T CB -0.232 68.676 68.868 0.067 0.000 0.934 115 T HN 0.154 nan 8.240 nan 0.000 0.518 116 D N 1.049 121.523 120.400 0.123 0.000 2.295 116 D HA 0.266 4.906 4.640 0.000 0.000 0.248 116 D C 1.216 177.580 176.300 0.107 0.000 1.154 116 D CA -0.512 53.548 54.000 0.100 0.000 0.857 116 D CB 1.450 42.305 40.800 0.092 0.000 1.117 116 D HN 0.039 nan 8.370 nan 0.000 0.468 117 K N 3.241 123.692 120.400 0.085 0.000 2.077 117 K HA -0.238 4.082 4.320 0.000 0.000 0.213 117 K C 1.412 178.057 176.600 0.075 0.000 1.051 117 K CA 1.778 58.114 56.287 0.081 0.000 0.929 117 K CB -0.371 32.169 32.500 0.068 0.000 0.715 117 K HN 0.499 nan 8.250 nan 0.000 0.451 118 L N 0.867 122.128 121.223 0.065 0.000 2.046 118 L HA -0.094 4.246 4.340 0.000 0.000 0.208 118 L C 2.247 179.141 176.870 0.041 0.000 1.077 118 L CA 1.853 56.723 54.840 0.050 0.000 0.747 118 L CB -0.510 41.576 42.059 0.045 0.000 0.896 118 L HN 0.165 nan 8.230 nan 0.000 0.432 119 K N -0.509 119.932 120.400 0.069 0.000 2.062 119 K HA -0.016 4.304 4.320 0.000 0.000 0.205 119 K C 2.212 178.787 176.600 -0.043 0.000 1.051 119 K CA 1.161 57.484 56.287 0.060 0.000 0.941 119 K CB -0.375 32.262 32.500 0.227 0.000 0.719 119 K HN 0.274 nan 8.250 nan 0.000 0.440 120 A N 1.824 124.672 122.820 0.047 0.000 1.972 120 A HA -0.199 4.121 4.320 0.000 0.000 0.219 120 A C 1.722 179.306 177.584 0.001 0.000 1.169 120 A CA 1.395 53.456 52.037 0.039 0.000 0.635 120 A CB -0.387 18.710 19.000 0.160 0.000 0.810 120 A HN 0.302 nan 8.150 nan 0.000 0.446 121 E N -0.469 119.741 120.200 0.016 0.000 2.401 121 E HA -0.107 4.243 4.350 0.000 0.000 0.199 121 E C 1.900 178.488 176.600 -0.020 0.000 1.023 121 E CA 0.368 56.782 56.400 0.023 0.000 0.859 121 E CB -0.311 29.408 29.700 0.032 0.000 0.780 121 E HN 0.664 nan 8.360 nan 0.000 0.523 122 G N 0.921 109.652 108.800 -0.115 0.000 2.432 122 G HA2 -0.269 3.691 3.960 0.000 0.000 0.219 122 G HA3 -0.269 3.691 3.960 0.000 0.000 0.219 122 G C 1.222 176.080 174.900 -0.070 0.000 1.135 122 G CA 0.607 45.617 45.100 -0.150 0.000 0.767 122 G HN 0.313 nan 8.290 nan 0.000 0.550 123 H N 0.579 119.665 119.070 0.027 0.000 2.352 123 H HA -0.024 4.532 4.556 0.000 0.000 0.299 123 H C 2.691 178.088 175.328 0.116 0.000 1.097 123 H CA 1.218 57.359 56.048 0.155 0.000 1.311 123 H CB -0.208 29.567 29.762 0.022 0.000 1.377 123 H HN 0.360 nan 8.280 nan 0.000 0.504 124 I N 0.742 121.392 120.570 0.132 0.000 2.226 124 I HA -0.241 3.929 4.170 0.000 0.000 0.245 124 I C 2.285 178.430 176.117 0.046 0.000 1.100 124 I CA 1.185 62.511 61.300 0.042 0.000 1.374 124 I CB -0.174 37.818 38.000 -0.013 0.000 1.057 124 I HN 0.138 nan 8.210 nan 0.000 0.413 125 K N 0.717 121.141 120.400 0.040 0.000 2.211 125 K HA -0.075 4.246 4.320 0.000 0.000 0.203 125 K C 1.983 178.614 176.600 0.051 0.000 1.050 125 K CA 1.194 57.494 56.287 0.023 0.000 0.945 125 K CB -0.308 32.191 32.500 -0.002 0.000 0.732 125 K HN 0.419 nan 8.250 nan 0.000 0.451 126 G N -0.269 108.602 108.800 0.119 0.000 2.744 126 G HA2 0.059 4.019 3.960 0.000 0.000 0.211 126 G HA3 0.059 4.019 3.960 0.000 0.000 0.211 126 G C 0.872 175.886 174.900 0.190 0.000 1.143 126 G CA 0.616 45.805 45.100 0.148 0.000 0.788 126 G HN 0.427 nan 8.290 nan 0.000 0.534 127 G N -1.574 107.329 108.800 0.172 0.000 2.296 127 G HA2 0.205 4.165 3.960 0.000 0.000 0.188 127 G HA3 0.205 4.165 3.960 0.000 0.000 0.188 127 G C 0.546 175.510 174.900 0.107 0.000 1.000 127 G CA 0.175 45.356 45.100 0.135 0.000 0.672 127 G HN 1.103 nan 8.290 nan 0.000 0.483 128 A N 0.249 123.130 122.820 0.102 0.000 2.346 128 A HA 0.735 5.055 4.320 0.000 0.000 0.252 128 A C 1.242 178.747 177.584 -0.132 0.000 1.089 128 A CA 1.233 53.208 52.037 -0.102 0.000 0.797 128 A CB 0.701 19.508 19.000 -0.321 0.000 1.047 128 A HN 0.436 nan 8.150 nan 0.000 0.494 129 K N -0.742 119.516 120.400 -0.238 0.000 2.262 129 K HA 0.121 4.441 4.320 0.000 0.000 0.200 129 K C -0.178 176.273 176.600 -0.247 0.000 1.058 129 K CA 0.609 56.745 56.287 -0.251 0.000 0.974 129 K CB 0.107 32.417 32.500 -0.318 0.000 0.910 129 K HN 0.537 nan 8.250 nan 0.000 0.484 130 K N 0.965 121.147 120.400 -0.363 0.000 2.477 130 K HA 0.388 4.708 4.320 0.000 0.000 0.255 130 K C -1.359 175.144 176.600 -0.161 0.000 0.952 130 K CA -0.794 55.369 56.287 -0.207 0.000 0.826 130 K CB 2.565 34.900 32.500 -0.276 0.000 1.331 130 K HN -0.127 nan 8.250 nan 0.000 0.437 131 V N 1.438 121.333 119.914 -0.031 0.000 2.588 131 V HA 0.410 4.530 4.120 0.000 0.000 0.304 131 V C -0.709 175.396 176.094 0.018 0.000 1.042 131 V CA -0.975 61.307 62.300 -0.030 0.000 0.877 131 V CB 2.188 34.041 31.823 0.050 0.000 0.996 131 V HN 0.432 nan 8.190 nan 0.000 0.425 132 V N 6.091 126.002 119.914 -0.005 0.000 2.350 132 V HA 0.467 4.587 4.120 0.000 0.000 0.285 132 V C -0.068 176.044 176.094 0.030 0.000 1.014 132 V CA -0.373 61.930 62.300 0.005 0.000 0.831 132 V CB 1.596 33.403 31.823 -0.026 0.000 1.000 132 V HN 0.693 nan 8.190 nan 0.000 0.433 133 I N 4.340 124.947 120.570 0.061 0.000 2.396 133 I HA 0.157 4.327 4.170 0.000 0.000 0.289 133 I C 1.123 177.305 176.117 0.108 0.000 1.056 133 I CA 0.119 61.480 61.300 0.101 0.000 1.365 133 I CB 1.531 39.600 38.000 0.115 0.000 1.407 133 I HN 0.707 nan 8.210 nan 0.000 0.509 134 S N 5.106 120.888 115.700 0.136 0.000 3.122 134 S HA 0.631 5.101 4.470 0.000 0.000 0.249 134 S C 0.106 174.889 174.600 0.305 0.000 1.334 134 S CA -0.363 57.970 58.200 0.223 0.000 1.251 134 S CB -0.310 63.010 63.200 0.200 0.000 1.034 134 S HN 0.782 nan 8.310 nan 0.000 0.478 135 A N 0.681 123.634 122.820 0.223 0.000 2.544 135 A HA 0.710 5.031 4.320 0.000 0.000 0.291 135 A C -3.388 174.252 177.584 0.093 0.000 1.055 135 A CA -1.479 50.631 52.037 0.122 0.000 0.651 135 A CB -0.069 18.973 19.000 0.069 0.000 1.296 135 A HN 0.278 nan 8.150 nan 0.000 0.431 136 P HA 0.429 nan 4.420 nan 0.000 0.268 136 P C -0.346 176.979 177.300 0.042 0.000 1.205 136 P CA 0.608 63.730 63.100 0.036 0.000 0.771 136 P CB 0.945 32.651 31.700 0.010 0.000 0.858 137 A N 2.414 125.258 122.820 0.040 0.000 2.350 137 A HA 0.791 5.111 4.320 0.000 0.000 0.318 137 A C -0.300 177.305 177.584 0.035 0.000 1.132 137 A CA -0.302 51.763 52.037 0.047 0.000 0.811 137 A CB 1.102 20.135 19.000 0.056 0.000 1.313 137 A HN 0.520 nan 8.150 nan 0.000 0.454 138 S N -1.219 114.506 115.700 0.042 0.000 2.632 138 S HA 0.757 5.227 4.470 0.000 0.000 0.289 138 S C 0.450 175.074 174.600 0.041 0.000 1.115 138 S CA 0.037 58.257 58.200 0.034 0.000 0.889 138 S CB 1.401 64.620 63.200 0.031 0.000 1.116 138 S HN 2.656 nan 8.310 nan 0.000 0.486 139 G N -0.364 108.457 108.800 0.035 0.000 2.144 139 G HA2 0.312 4.272 3.960 0.000 0.000 0.218 139 G HA3 0.312 4.272 3.960 0.000 0.000 0.218 139 G C 1.066 175.988 174.900 0.038 0.000 0.988 139 G CA 0.312 45.434 45.100 0.038 0.000 0.659 139 G HN 2.481 nan 8.290 nan 0.000 0.522 140 G N -1.254 107.565 108.800 0.031 0.000 2.203 140 G HA2 0.318 4.278 3.960 0.000 0.000 0.231 140 G HA3 0.318 4.278 3.960 0.000 0.000 0.231 140 G C 0.469 175.389 174.900 0.034 0.000 1.058 140 G CA 0.952 46.071 45.100 0.030 0.000 0.781 140 G HN 2.231 nan 8.290 nan 0.000 0.496 141 A N -0.136 122.700 122.820 0.028 0.000 2.328 141 A HA 0.754 5.074 4.320 0.000 0.000 0.284 141 A C 0.613 178.183 177.584 -0.024 0.000 1.160 141 A CA -0.078 51.973 52.037 0.024 0.000 0.818 141 A CB 0.721 19.744 19.000 0.039 0.000 1.087 141 A HN 0.846 nan 8.150 nan 0.000 0.504 142 K N 1.811 122.162 120.400 -0.081 0.000 2.472 142 K HA 0.194 4.514 4.320 0.000 0.000 0.280 142 K C -0.303 176.211 176.600 -0.143 0.000 1.028 142 K CA 0.870 57.024 56.287 -0.221 0.000 1.045 142 K CB -0.072 32.032 32.500 -0.660 0.000 0.902 142 K HN 0.590 nan 8.250 nan 0.000 0.478 143 T N 5.704 120.188 114.554 -0.117 0.000 2.794 143 T HA 0.533 4.883 4.350 0.000 0.000 0.280 143 T C -0.075 174.565 174.700 -0.100 0.000 0.987 143 T CA -0.556 61.497 62.100 -0.078 0.000 0.993 143 T CB 0.380 69.221 68.868 -0.045 0.000 0.939 143 T HN 0.456 nan 8.240 nan 0.000 0.449 144 I N 2.426 122.939 120.570 -0.095 0.000 2.647 144 I HA 0.485 4.655 4.170 0.000 0.000 0.295 144 I C -0.882 175.169 176.117 -0.110 0.000 1.078 144 I CA -1.186 60.042 61.300 -0.121 0.000 1.048 144 I CB 2.486 40.398 38.000 -0.147 0.000 1.239 144 I HN 0.270 nan 8.210 nan 0.000 0.421 145 V N 6.209 126.049 119.914 -0.123 0.000 2.325 145 V HA 0.283 4.403 4.120 0.000 0.000 0.280 145 V C 0.271 176.274 176.094 -0.150 0.000 1.016 145 V CA -0.760 61.473 62.300 -0.112 0.000 0.818 145 V CB 1.280 33.051 31.823 -0.087 0.000 1.019 145 V HN 0.614 nan 8.190 nan 0.000 0.434 146 M N 3.050 122.551 119.600 -0.164 0.000 2.226 146 M HA 0.135 4.615 4.480 0.000 0.000 0.352 146 M C 1.520 177.735 176.300 -0.142 0.000 1.226 146 M CA 1.595 56.785 55.300 -0.183 0.000 0.943 146 M CB -0.923 31.581 32.600 -0.161 0.000 1.805 146 M HN 1.039 nan 8.290 nan 0.000 0.465 147 G N 2.424 111.140 108.800 -0.141 0.000 2.176 147 G HA2 -0.189 3.771 3.960 0.000 0.000 0.253 147 G HA3 -0.189 3.771 3.960 0.000 0.000 0.253 147 G C 0.517 175.300 174.900 -0.196 0.000 0.979 147 G CA 0.261 45.301 45.100 -0.099 0.000 0.641 147 G HN 0.568 nan 8.290 nan 0.000 0.530 148 V N 0.159 119.920 119.914 -0.256 0.000 3.159 148 V HA 0.257 4.377 4.120 0.000 0.000 0.234 148 V C 1.225 177.186 176.094 -0.221 0.000 1.313 148 V CA 1.499 63.523 62.300 -0.459 0.000 1.271 148 V CB 0.540 32.168 31.823 -0.326 0.000 1.053 148 V HN 0.742 nan 8.190 nan 0.000 0.476 149 N N 0.198 118.823 118.700 -0.124 0.000 2.361 149 N HA -0.040 4.700 4.740 0.000 0.000 0.253 149 N C 1.269 176.634 175.510 -0.242 0.000 1.413 149 N CA 0.176 53.160 53.050 -0.110 0.000 0.821 149 N CB -0.161 38.232 38.487 -0.156 0.000 1.380 149 N HN 0.468 nan 8.380 nan 0.000 0.493 150 Q N 1.354 121.027 119.800 -0.211 0.000 2.234 150 Q HA -0.218 4.122 4.340 0.000 0.000 0.206 150 Q C 1.265 177.165 176.000 -0.167 0.000 0.980 150 Q CA 1.413 56.981 55.803 -0.391 0.000 0.869 150 Q CB -1.136 27.039 28.738 -0.938 0.000 0.912 150 Q HN 0.703 nan 8.270 nan 0.000 0.436 151 H N 0.635 119.688 119.070 -0.029 0.000 2.518 151 H HA 0.051 4.607 4.556 0.000 0.000 0.289 151 H C 0.536 175.956 175.328 0.154 0.000 1.051 151 H CA 1.183 57.316 56.048 0.142 0.000 1.280 151 H CB -0.169 29.646 29.762 0.088 0.000 1.380 151 H HN 0.483 nan 8.280 nan 0.000 0.566 152 E N 0.252 120.180 120.200 -0.453 0.000 2.502 152 E HA -0.049 4.301 4.350 0.000 0.000 0.194 152 E C -0.353 176.303 176.600 0.093 0.000 1.062 152 E CA -0.391 55.878 56.400 -0.219 0.000 0.867 152 E CB -0.030 29.486 29.700 -0.307 0.000 0.888 152 E HN 0.378 nan 8.360 nan 0.000 0.510 153 Y N 1.585 121.927 120.300 0.070 0.000 2.442 153 Y HA 0.084 4.634 4.550 0.000 0.000 0.330 153 Y C -0.236 175.804 175.900 0.233 0.000 1.129 153 Y CA -0.578 57.660 58.100 0.232 0.000 1.365 153 Y CB 1.006 39.611 38.460 0.243 0.000 1.233 153 Y HN -0.287 nan 8.280 nan 0.000 0.529 154 S N 8.480 123.899 115.700 -0.470 0.000 2.520 154 S HA 0.372 4.842 4.470 0.000 0.000 0.324 154 S C -1.841 172.166 174.600 -0.987 0.000 1.069 154 S CA -1.767 56.005 58.200 -0.714 0.000 1.121 154 S CB 0.978 63.772 63.200 -0.677 0.000 0.971 154 S HN 0.641 nan 8.310 nan 0.000 0.463 155 P HA -0.123 nan 4.420 nan 0.000 0.217 155 P C 1.015 178.169 177.300 -0.244 0.000 1.151 155 P CA 1.401 64.252 63.100 -0.416 0.000 0.849 155 P CB 0.213 31.831 31.700 -0.136 0.000 0.787 156 A N -2.045 120.618 122.820 -0.261 0.000 2.081 156 A HA 0.065 4.385 4.320 0.000 0.000 0.214 156 A C 2.125 179.549 177.584 -0.267 0.000 1.158 156 A CA 1.218 53.170 52.037 -0.142 0.000 0.724 156 A CB -0.591 18.349 19.000 -0.100 0.000 0.826 156 A HN 0.089 nan 8.150 nan 0.000 0.463 157 S N -0.984 114.413 115.700 -0.504 0.000 2.506 157 S HA 0.116 4.586 4.470 0.000 0.000 0.230 157 S C 0.224 174.419 174.600 -0.675 0.000 1.066 157 S CA -0.095 57.773 58.200 -0.553 0.000 0.940 157 S CB -0.175 62.653 63.200 -0.620 0.000 0.818 157 S HN 0.739 nan 8.310 nan 0.000 0.518 158 H N 1.004 119.776 119.070 -0.495 0.000 2.552 158 H HA 0.377 4.933 4.556 0.000 0.000 0.311 158 H C 0.419 175.537 175.328 -0.349 0.000 1.071 158 H CA -0.332 55.533 56.048 -0.305 0.000 1.307 158 H CB 0.622 30.368 29.762 -0.028 0.000 1.416 158 H HN 0.250 nan 8.280 nan 0.000 0.464 159 H N 1.882 121.073 119.070 0.203 0.000 3.017 159 H HA 0.173 4.729 4.556 0.000 0.000 0.255 159 H C -0.200 175.194 175.328 0.111 0.000 0.990 159 H CA 0.268 56.394 56.048 0.131 0.000 1.205 159 H CB 1.129 30.924 29.762 0.054 0.000 1.460 159 H HN 0.269 nan 8.280 nan 0.000 0.478 160 V N 2.886 122.919 119.914 0.199 0.000 2.325 160 V HA 0.267 4.388 4.120 0.000 0.000 0.280 160 V C -0.031 176.124 176.094 0.102 0.000 1.016 160 V CA -0.577 61.805 62.300 0.137 0.000 0.818 160 V CB 1.881 33.780 31.823 0.126 0.000 1.019 160 V HN -0.107 nan 8.190 nan 0.000 0.434 161 V N 3.155 123.116 119.914 0.078 0.000 2.732 161 V HA 0.670 4.790 4.120 0.000 0.000 0.310 161 V C 0.252 176.356 176.094 0.017 0.000 1.053 161 V CA -0.409 61.907 62.300 0.027 0.000 0.957 161 V CB 2.214 34.036 31.823 -0.001 0.000 1.018 161 V HN 0.782 nan 8.190 nan 0.000 0.452 162 S N 1.721 117.420 115.700 -0.001 0.000 2.482 162 S HA 0.327 4.797 4.470 0.000 0.000 0.303 162 S C 0.411 175.013 174.600 0.004 0.000 1.091 162 S CA -0.682 57.531 58.200 0.021 0.000 1.057 162 S CB 1.055 64.275 63.200 0.032 0.000 1.031 162 S HN 0.839 nan 8.310 nan 0.000 0.485 163 N N 2.854 121.574 118.700 0.033 0.000 2.314 163 N HA 0.269 5.009 4.740 0.000 0.000 0.200 163 N C 0.737 176.331 175.510 0.141 0.000 1.135 163 N CA 0.476 53.529 53.050 0.006 0.000 0.835 163 N CB -0.167 38.249 38.487 -0.119 0.000 0.989 163 N HN 0.911 nan 8.380 nan 0.000 0.478 164 A N 0.396 123.299 122.820 0.138 0.000 5.953 164 A HA -0.236 4.084 4.320 0.000 0.000 0.267 164 A C 0.156 177.856 177.584 0.193 0.000 2.116 164 A CA 0.722 52.836 52.037 0.129 0.000 0.711 164 A CB -1.871 17.177 19.000 0.080 0.000 1.100 164 A HN 0.579 nan 8.150 nan 0.000 0.364 165 S N -1.512 114.236 115.700 0.080 0.000 2.648 165 S HA 0.539 5.009 4.470 0.000 0.000 0.305 165 S C 1.417 175.962 174.600 -0.091 0.000 1.094 165 S CA 0.405 58.531 58.200 -0.122 0.000 0.983 165 S CB 1.016 64.162 63.200 -0.090 0.000 1.101 165 S HN 2.449 nan 8.310 nan 0.000 0.514 166 C N 0.609 119.729 119.300 -0.301 0.000 2.393 166 C HA -0.058 4.402 4.460 0.000 0.000 0.276 166 C C 2.533 177.553 174.990 0.050 0.000 1.215 166 C CA 1.606 60.648 59.018 0.041 0.000 1.743 166 C CB -2.357 25.469 27.740 0.143 0.000 2.044 166 C HN 0.914 nan 8.230 nan 0.000 0.464 167 T N 1.191 115.783 114.554 0.065 0.000 2.684 167 T HA -0.145 4.206 4.350 0.000 0.000 0.267 167 T C 1.853 176.429 174.700 -0.206 0.000 1.036 167 T CA 2.486 64.510 62.100 -0.127 0.000 1.148 167 T CB -0.799 68.125 68.868 0.093 0.000 0.863 167 T HN 0.727 nan 8.240 nan 0.000 0.436 168 T N 2.405 116.908 114.554 -0.085 0.000 2.788 168 T HA -0.085 4.265 4.350 0.000 0.000 0.268 168 T C 1.882 176.534 174.700 -0.080 0.000 1.044 168 T CA 0.822 62.880 62.100 -0.069 0.000 1.139 168 T CB -0.325 68.530 68.868 -0.023 0.000 0.867 168 T HN 0.373 nan 8.240 nan 0.000 0.454 169 N N 0.288 118.961 118.700 -0.045 0.000 2.520 169 N HA -0.041 4.699 4.740 0.000 0.000 0.185 169 N C 1.885 177.328 175.510 -0.111 0.000 1.068 169 N CA 0.470 53.504 53.050 -0.027 0.000 0.911 169 N CB -0.156 38.389 38.487 0.096 0.000 0.961 169 N HN 0.421 nan 8.380 nan 0.000 0.446 170 C N -0.398 118.740 119.300 -0.271 0.000 2.513 170 C HA 0.199 4.659 4.460 0.000 0.000 0.292 170 C C 2.491 177.338 174.990 -0.237 0.000 1.359 170 C CA -0.184 58.614 59.018 -0.366 0.000 1.778 170 C CB -0.897 26.264 27.740 -0.967 0.000 2.180 170 C HN 0.297 nan 8.230 nan 0.000 0.509 171 L N 2.291 123.381 121.223 -0.220 0.000 2.068 171 L HA 0.263 4.603 4.340 0.000 0.000 0.204 171 L C 2.675 179.484 176.870 -0.101 0.000 1.076 171 L CA 2.468 57.221 54.840 -0.146 0.000 0.753 171 L CB -1.068 40.916 42.059 -0.126 0.000 0.910 171 L HN 0.352 nan 8.230 nan 0.000 0.439 172 A N 0.343 123.113 122.820 -0.082 0.000 1.884 172 A HA -0.193 4.127 4.320 0.000 0.000 0.219 172 A C 0.167 177.744 177.584 -0.012 0.000 1.197 172 A CA 2.381 54.390 52.037 -0.046 0.000 0.637 172 A CB -2.206 16.763 19.000 -0.052 0.000 0.827 172 A HN 0.430 nan 8.150 nan 0.000 0.450 173 P HA -0.187 nan 4.420 nan 0.000 0.215 173 P C 1.455 178.773 177.300 0.029 0.000 1.163 173 P CA 1.277 64.387 63.100 0.018 0.000 0.894 173 P CB -0.110 31.582 31.700 -0.013 0.000 0.791 174 I N -0.998 119.545 120.570 -0.045 0.000 2.099 174 I HA -0.186 3.984 4.170 0.000 0.000 0.239 174 I C 2.332 178.373 176.117 -0.128 0.000 1.066 174 I CA 1.683 62.917 61.300 -0.109 0.000 1.324 174 I CB -1.636 36.278 38.000 -0.143 0.000 1.037 174 I HN -0.147 nan 8.210 nan 0.000 0.401 175 V N 0.691 120.531 119.914 -0.124 0.000 2.380 175 V HA -0.338 3.782 4.120 0.000 0.000 0.251 175 V C 2.597 178.666 176.094 -0.042 0.000 1.063 175 V CA 2.313 64.533 62.300 -0.134 0.000 1.055 175 V CB -1.158 30.606 31.823 -0.098 0.000 0.657 175 V HN 0.496 nan 8.190 nan 0.000 0.455 176 H N 0.485 119.520 119.070 -0.059 0.000 2.319 176 H HA -0.154 4.402 4.556 0.000 0.000 0.299 176 H C 2.181 177.532 175.328 0.038 0.000 1.092 176 H CA 2.411 58.458 56.048 -0.002 0.000 1.302 176 H CB -0.252 29.525 29.762 0.026 0.000 1.373 176 H HN 0.305 nan 8.280 nan 0.000 0.497 177 V N -0.487 119.402 119.914 -0.041 0.000 2.871 177 V HA -0.046 4.074 4.120 0.000 0.000 0.256 177 V C 2.197 178.288 176.094 -0.004 0.000 1.082 177 V CA 1.381 63.666 62.300 -0.026 0.000 1.105 177 V CB -0.609 31.230 31.823 0.027 0.000 0.713 177 V HN 0.443 nan 8.190 nan 0.000 0.473 178 L N 1.412 122.598 121.223 -0.062 0.000 2.093 178 L HA -0.096 4.244 4.340 0.000 0.000 0.208 178 L C 2.876 179.793 176.870 0.080 0.000 1.085 178 L CA 2.206 57.035 54.840 -0.018 0.000 0.755 178 L CB -0.723 41.169 42.059 -0.279 0.000 0.904 178 L HN 0.666 nan 8.230 nan 0.000 0.435 179 T N -3.699 110.840 114.554 -0.025 0.000 3.009 179 T HA -0.132 4.218 4.350 0.000 0.000 0.258 179 T C 1.836 176.491 174.700 -0.075 0.000 1.063 179 T CA 0.483 62.568 62.100 -0.025 0.000 1.139 179 T CB -0.004 68.844 68.868 -0.034 0.000 0.890 179 T HN 0.143 nan 8.240 nan 0.000 0.471 180 K N 1.018 121.322 120.400 -0.160 0.000 2.097 180 K HA -0.049 4.271 4.320 0.000 0.000 0.205 180 K C 1.676 178.187 176.600 -0.148 0.000 1.050 180 K CA 1.082 57.241 56.287 -0.214 0.000 0.938 180 K CB 0.038 32.303 32.500 -0.393 0.000 0.718 180 K HN 0.170 nan 8.250 nan 0.000 0.442 181 E N 1.380 121.535 120.200 -0.075 0.000 2.485 181 E HA -0.041 4.309 4.350 0.000 0.000 0.194 181 E C -0.362 176.051 176.600 -0.311 0.000 1.098 181 E CA 0.090 56.413 56.400 -0.130 0.000 0.878 181 E CB -0.195 29.521 29.700 0.027 0.000 0.939 181 E HN 0.311 nan 8.360 nan 0.000 0.503 182 N N 0.039 118.630 118.700 -0.181 0.000 2.740 182 N HA -0.215 4.525 4.740 0.000 0.000 0.248 182 N C 0.187 175.575 175.510 -0.203 0.000 1.062 182 N CA 0.478 53.427 53.050 -0.168 0.000 0.704 182 N CB -1.603 36.776 38.487 -0.180 0.000 0.968 182 N HN 0.197 nan 8.380 nan 0.000 0.547 183 F N 0.469 120.417 119.950 -0.002 0.000 2.416 183 F HA 0.178 4.705 4.527 0.000 0.000 0.296 183 F C 2.049 177.907 175.800 0.096 0.000 1.099 183 F CA 1.426 59.454 58.000 0.046 0.000 1.427 183 F CB -0.017 39.016 39.000 0.055 0.000 1.079 183 F HN 0.348 nan 8.300 nan 0.000 0.536 184 G N 1.040 109.978 108.800 0.230 0.000 2.814 184 G HA2 -0.208 3.752 3.960 0.000 0.000 0.677 184 G HA3 -0.208 3.752 3.960 0.000 0.000 0.677 184 G C -0.844 174.200 174.900 0.240 0.000 1.429 184 G CA -0.273 44.931 45.100 0.174 0.000 0.868 184 G HN 0.469 nan 8.290 nan 0.000 0.553 185 I N -0.088 120.590 120.570 0.180 0.000 2.606 185 I HA 0.320 4.490 4.170 0.000 0.000 0.275 185 I C 0.811 177.013 176.117 0.142 0.000 1.220 185 I CA -0.195 61.238 61.300 0.222 0.000 1.098 185 I CB 0.904 38.980 38.000 0.127 0.000 1.321 185 I HN 0.987 nan 8.210 nan 0.000 0.468 186 E N 4.148 124.431 120.200 0.138 0.000 2.017 186 E HA -0.098 4.252 4.350 0.000 0.000 0.193 186 E C 0.160 176.804 176.600 0.074 0.000 0.997 186 E CA 2.040 58.492 56.400 0.086 0.000 0.804 186 E CB 0.277 30.020 29.700 0.072 0.000 0.757 186 E HN 0.717 nan 8.360 nan 0.000 0.448 187 T N -2.880 111.723 114.554 0.082 0.000 2.853 187 T HA 0.685 5.035 4.350 0.000 0.000 0.311 187 T C -0.382 174.364 174.700 0.077 0.000 1.307 187 T CA -0.536 61.602 62.100 0.063 0.000 1.019 187 T CB 1.943 70.838 68.868 0.045 0.000 1.264 187 T HN 0.211 nan 8.240 nan 0.000 0.497 188 G N 0.564 109.399 108.800 0.058 0.000 2.746 188 G HA2 0.594 4.554 3.960 0.000 0.000 0.297 188 G HA3 0.594 4.554 3.960 0.000 0.000 0.297 188 G C -2.224 172.693 174.900 0.029 0.000 1.426 188 G CA -0.764 44.374 45.100 0.065 0.000 0.989 188 G HN 0.701 nan 8.290 nan 0.000 0.520 189 L N 1.602 122.838 121.223 0.021 0.000 2.362 189 L HA 0.830 5.170 4.340 0.000 0.000 0.275 189 L C 0.035 176.920 176.870 0.026 0.000 0.998 189 L CA -0.794 54.060 54.840 0.022 0.000 0.820 189 L CB 1.868 43.947 42.059 0.033 0.000 1.270 189 L HN 0.795 nan 8.230 nan 0.000 0.415 190 M N 1.437 121.048 119.600 0.018 0.000 2.395 190 M HA 0.787 5.267 4.480 0.000 0.000 0.307 190 M C -0.864 175.455 176.300 0.032 0.000 1.091 190 M CA -0.040 55.272 55.300 0.019 0.000 0.919 190 M CB 2.103 34.699 32.600 -0.006 0.000 1.662 190 M HN 0.333 nan 8.290 nan 0.000 0.440 191 T N 1.803 116.391 114.554 0.057 0.000 2.807 191 T HA 0.588 4.938 4.350 0.000 0.000 0.279 191 T C -0.838 173.919 174.700 0.096 0.000 0.993 191 T CA -0.556 61.601 62.100 0.096 0.000 0.970 191 T CB 1.540 70.515 68.868 0.178 0.000 0.950 191 T HN 0.808 nan 8.240 nan 0.000 0.441 192 T N 3.120 117.742 114.554 0.114 0.000 2.779 192 T HA 0.558 4.908 4.350 0.000 0.000 0.280 192 T C -0.438 174.369 174.700 0.177 0.000 0.987 192 T CA -0.679 61.503 62.100 0.137 0.000 0.966 192 T CB -0.010 68.976 68.868 0.197 0.000 0.933 192 T HN 0.313 nan 8.240 nan 0.000 0.442 193 I N 6.556 127.188 120.570 0.103 0.000 2.281 193 I HA 0.288 4.459 4.170 0.000 0.000 0.293 193 I C 0.605 176.758 176.117 0.059 0.000 1.085 193 I CA -0.303 61.059 61.300 0.103 0.000 1.257 193 I CB 0.116 38.114 38.000 -0.003 0.000 1.430 193 I HN 0.566 nan 8.210 nan 0.000 0.489 194 H N 4.607 123.700 119.070 0.038 0.000 2.479 194 H HA 0.470 5.026 4.556 0.000 0.000 0.335 194 H C -0.264 175.051 175.328 -0.022 0.000 1.142 194 H CA -0.379 55.661 56.048 -0.012 0.000 1.234 194 H CB 1.657 31.437 29.762 0.030 0.000 1.503 194 H HN 0.436 nan 8.280 nan 0.000 0.510 195 S N 2.891 118.608 115.700 0.028 0.000 2.593 195 S HA 0.088 4.558 4.470 0.000 0.000 0.269 195 S C -0.442 174.242 174.600 0.140 0.000 1.334 195 S CA -0.519 57.656 58.200 -0.042 0.000 1.015 195 S CB 0.111 63.184 63.200 -0.211 0.000 0.912 195 S HN 0.465 nan 8.310 nan 0.000 0.541 196 Y N 0.424 120.804 120.300 0.134 0.000 2.385 196 Y HA 0.540 5.090 4.550 0.000 0.000 0.346 196 Y C 0.805 176.765 175.900 0.099 0.000 1.270 196 Y CA -0.829 57.331 58.100 0.101 0.000 1.472 196 Y CB -0.490 38.010 38.460 0.067 0.000 1.354 196 Y HN 0.627 nan 8.280 nan 0.000 0.611 197 T N -3.141 111.607 114.554 0.324 0.000 2.804 197 T HA 0.661 5.011 4.350 0.000 0.000 0.290 197 T C 0.884 175.686 174.700 0.171 0.000 1.099 197 T CA -0.621 61.610 62.100 0.218 0.000 1.011 197 T CB 1.185 70.125 68.868 0.120 0.000 1.291 197 T HN 0.934 nan 8.240 nan 0.000 0.523 198 A N 0.668 123.564 122.820 0.128 0.000 2.024 198 A HA -0.025 4.295 4.320 0.000 0.000 0.220 198 A C 2.342 179.965 177.584 0.065 0.000 1.164 198 A CA 2.468 54.563 52.037 0.096 0.000 0.643 198 A CB -1.794 17.258 19.000 0.087 0.000 0.806 198 A HN 1.209 nan 8.150 nan 0.000 0.451 199 T N -2.392 112.194 114.554 0.053 0.000 3.072 199 T HA 0.018 4.368 4.350 0.000 0.000 0.266 199 T C 0.974 175.690 174.700 0.027 0.000 1.127 199 T CA 0.684 62.804 62.100 0.033 0.000 1.107 199 T CB -0.232 68.648 68.868 0.019 0.000 0.910 199 T HN 0.613 nan 8.240 nan 0.000 0.513 200 Q N 0.562 120.382 119.800 0.034 0.000 2.308 200 Q HA 0.534 4.874 4.340 0.000 0.000 0.207 200 Q C -0.797 175.192 176.000 -0.019 0.000 1.035 200 Q CA -0.670 55.140 55.803 0.011 0.000 1.008 200 Q CB 0.615 29.364 28.738 0.018 0.000 1.168 200 Q HN 0.076 nan 8.270 nan 0.000 0.565 201 K N -0.121 120.254 120.400 -0.042 0.000 2.259 201 K HA 0.185 4.505 4.320 0.000 0.000 0.252 201 K C 0.594 177.139 176.600 -0.093 0.000 0.936 201 K CA -0.233 56.023 56.287 -0.052 0.000 0.810 201 K CB 1.541 34.021 32.500 -0.034 0.000 1.143 201 K HN 0.701 nan 8.250 nan 0.000 0.427 202 T N -1.799 112.704 114.554 -0.085 0.000 2.708 202 T HA -0.054 4.296 4.350 0.000 0.000 0.266 202 T C 1.006 175.659 174.700 -0.079 0.000 1.037 202 T CA 1.138 63.176 62.100 -0.102 0.000 1.146 202 T CB -0.411 68.419 68.868 -0.064 0.000 0.865 202 T HN 0.343 nan 8.240 nan 0.000 0.435 203 V N -1.515 118.368 119.914 -0.052 0.000 3.074 203 V HA 0.552 4.672 4.120 0.000 0.000 0.314 203 V C -1.254 174.819 176.094 -0.035 0.000 1.117 203 V CA -1.562 60.714 62.300 -0.039 0.000 1.014 203 V CB 1.627 33.433 31.823 -0.029 0.000 1.057 203 V HN 0.033 nan 8.190 nan 0.000 0.438 204 D N 2.315 122.698 120.400 -0.030 0.000 2.661 204 D HA 0.390 5.031 4.640 0.000 0.000 0.244 204 D C 0.467 176.744 176.300 -0.038 0.000 1.196 204 D CA 1.730 55.711 54.000 -0.031 0.000 0.881 204 D CB 0.662 41.444 40.800 -0.029 0.000 1.141 204 D HN 1.085 nan 8.370 nan 0.000 0.530 205 G N 0.645 109.421 108.800 -0.040 0.000 3.243 205 G HA2 0.513 4.473 3.960 0.000 0.000 0.248 205 G HA3 0.513 4.473 3.960 0.000 0.000 0.248 205 G C -0.822 174.043 174.900 -0.058 0.000 1.267 205 G CA -0.507 44.566 45.100 -0.043 0.000 0.906 205 G HN 0.308 nan 8.290 nan 0.000 0.592 206 V N 0.715 120.599 119.914 -0.051 0.000 2.432 206 V HA 0.588 4.708 4.120 0.000 0.000 0.275 206 V C 0.242 176.313 176.094 -0.039 0.000 1.043 206 V CA -0.048 62.215 62.300 -0.062 0.000 0.925 206 V CB 1.107 32.900 31.823 -0.050 0.000 0.985 206 V HN 0.645 nan 8.190 nan 0.000 0.466 207 S N 4.478 120.150 115.700 -0.047 0.000 2.592 207 S HA 0.362 4.832 4.470 0.000 0.000 0.151 207 S C 0.646 175.285 174.600 0.065 0.000 1.280 207 S CA -0.528 57.681 58.200 0.015 0.000 1.187 207 S CB 0.210 63.434 63.200 0.040 0.000 1.471 207 S HN 0.616 nan 8.310 nan 0.000 0.409 208 L N 2.419 123.680 121.223 0.062 0.000 2.042 208 L HA -0.126 4.214 4.340 0.000 0.000 0.210 208 L C 2.375 179.429 176.870 0.307 0.000 1.076 208 L CA 1.465 56.399 54.840 0.157 0.000 0.749 208 L CB -0.212 41.907 42.059 0.099 0.000 0.893 208 L HN 0.512 nan 8.230 nan 0.000 0.432 209 K N -0.803 119.705 120.400 0.180 0.000 2.057 209 K HA -0.117 4.203 4.320 0.000 0.000 0.206 209 K C 0.356 177.040 176.600 0.140 0.000 1.050 209 K CA 0.993 57.358 56.287 0.130 0.000 0.935 209 K CB -0.049 32.491 32.500 0.067 0.000 0.715 209 K HN 0.086 nan 8.250 nan 0.000 0.439 210 D N -0.886 119.621 120.400 0.179 0.000 2.408 210 D HA 0.067 4.707 4.640 0.000 0.000 0.261 210 D C 0.052 176.517 176.300 0.275 0.000 1.190 210 D CA -0.595 53.499 54.000 0.157 0.000 0.910 210 D CB 0.266 41.109 40.800 0.072 0.000 1.097 210 D HN -0.050 nan 8.370 nan 0.000 0.522 211 W N 2.740 124.035 121.300 -0.009 0.000 2.317 211 W HA -0.123 4.537 4.660 0.000 0.000 0.318 211 W C 2.005 178.522 176.519 -0.002 0.000 1.227 211 W CA 0.790 58.132 57.345 -0.005 0.000 1.269 211 W CB -0.507 28.951 29.460 -0.003 0.000 1.155 211 W HN 0.443 nan 8.180 nan 0.000 0.484 212 R N -0.791 119.855 120.500 0.243 0.000 2.092 212 R HA -0.047 4.293 4.340 0.000 0.000 0.231 212 R C 2.380 178.738 176.300 0.097 0.000 1.119 212 R CA 1.399 57.583 56.100 0.140 0.000 0.970 212 R CB -1.416 28.944 30.300 0.100 0.000 0.864 212 R HN 0.263 nan 8.270 nan 0.000 0.440 213 G N 0.537 109.390 108.800 0.089 0.000 2.564 213 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 213 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 213 G C 1.229 176.156 174.900 0.045 0.000 1.124 213 G CA 0.768 45.903 45.100 0.058 0.000 0.764 213 G HN 0.469 nan 8.290 nan 0.000 0.550 214 G N -0.307 108.522 108.800 0.048 0.000 2.939 214 G HA2 0.112 4.072 3.960 0.000 0.000 0.210 214 G HA3 0.112 4.072 3.960 0.000 0.000 0.210 214 G C 0.893 175.793 174.900 -0.001 0.000 1.160 214 G CA -0.514 44.594 45.100 0.012 0.000 0.770 214 G HN 0.173 nan 8.290 nan 0.000 0.543 215 R N 0.743 121.253 120.500 0.016 0.000 2.582 215 R HA 0.439 4.779 4.340 0.000 0.000 0.271 215 R C 0.448 176.744 176.300 -0.007 0.000 1.078 215 R CA -0.459 55.645 56.100 0.008 0.000 1.127 215 R CB 0.317 30.635 30.300 0.029 0.000 1.038 215 R HN 0.076 nan 8.270 nan 0.000 0.500 216 A N 1.850 124.659 122.820 -0.018 0.000 2.558 216 A HA 0.093 4.413 4.320 0.000 0.000 0.262 216 A C 1.412 178.966 177.584 -0.050 0.000 1.049 216 A CA 0.859 52.871 52.037 -0.042 0.000 0.804 216 A CB -0.228 18.753 19.000 -0.031 0.000 0.957 216 A HN 0.853 nan 8.150 nan 0.000 0.520 217 A N 3.550 126.299 122.820 -0.118 0.000 1.873 217 A HA 0.199 4.519 4.320 0.000 0.000 0.215 217 A C 2.189 179.689 177.584 -0.140 0.000 1.186 217 A CA 1.777 53.723 52.037 -0.152 0.000 0.616 217 A CB -0.660 18.141 19.000 -0.331 0.000 0.823 217 A HN 1.831 nan 8.150 nan 0.000 0.442 218 A N -1.229 121.434 122.820 -0.261 0.000 2.252 218 A HA 0.373 4.693 4.320 0.000 0.000 0.207 218 A C 1.454 179.068 177.584 0.052 0.000 1.194 218 A CA 1.139 53.153 52.037 -0.039 0.000 0.809 218 A CB -0.250 18.703 19.000 -0.077 0.000 0.814 218 A HN 0.814 nan 8.150 nan 0.000 0.482 219 V N -0.695 119.234 119.914 0.024 0.000 3.398 219 V HA 0.268 4.388 4.120 0.000 0.000 0.298 219 V C -0.597 175.524 176.094 0.045 0.000 1.496 219 V CA -0.105 62.215 62.300 0.035 0.000 1.044 219 V CB -0.179 31.652 31.823 0.013 0.000 0.880 219 V HN 0.512 nan 8.190 nan 0.000 0.443 220 N N 0.017 118.754 118.700 0.061 0.000 2.455 220 N HA 0.528 5.268 4.740 0.000 0.000 0.278 220 N C -1.101 174.469 175.510 0.100 0.000 1.291 220 N CA -0.453 52.639 53.050 0.070 0.000 0.780 220 N CB 2.483 41.007 38.487 0.063 0.000 1.520 220 N HN 0.046 nan 8.380 nan 0.000 0.486 221 I N 2.124 122.754 120.570 0.100 0.000 2.297 221 I HA 0.356 4.526 4.170 0.000 0.000 0.291 221 I C -0.220 176.004 176.117 0.178 0.000 1.033 221 I CA -0.269 61.111 61.300 0.134 0.000 1.253 221 I CB 0.514 38.565 38.000 0.085 0.000 1.396 221 I HN 0.231 nan 8.210 nan 0.000 0.476 222 I N 8.783 129.474 120.570 0.202 0.000 2.382 222 I HA 0.335 4.505 4.170 0.000 0.000 0.285 222 I C -2.416 173.794 176.117 0.154 0.000 1.007 222 I CA -2.090 59.309 61.300 0.165 0.000 1.142 222 I CB 1.655 39.722 38.000 0.112 0.000 1.289 222 I HN 0.215 nan 8.210 nan 0.000 0.453 223 P HA 0.184 nan 4.420 nan 0.000 0.275 223 P C -0.676 176.542 177.300 -0.136 0.000 1.227 223 P CA -0.091 62.928 63.100 -0.136 0.000 0.781 223 P CB 1.008 32.662 31.700 -0.077 0.000 0.906 224 S N 0.210 115.772 115.700 -0.229 0.000 2.615 224 S HA 0.708 5.178 4.470 0.000 0.000 0.269 224 S C -0.574 173.924 174.600 -0.170 0.000 1.161 224 S CA -0.719 57.394 58.200 -0.146 0.000 0.817 224 S CB 0.879 64.022 63.200 -0.095 0.000 1.131 224 S HN 0.433 nan 8.310 nan 0.000 0.467 225 T N -0.963 113.520 114.554 -0.119 0.000 2.927 225 T HA 0.763 5.113 4.350 0.000 0.000 0.281 225 T C -0.127 174.520 174.700 -0.090 0.000 0.998 225 T CA -0.562 61.475 62.100 -0.105 0.000 1.019 225 T CB 1.426 70.245 68.868 -0.081 0.000 1.061 225 T HN 1.007 nan 8.240 nan 0.000 0.518 226 T N -0.847 113.663 114.554 -0.073 0.000 2.993 226 T HA 0.570 4.920 4.350 0.000 0.000 0.312 226 T C 0.938 175.612 174.700 -0.042 0.000 1.115 226 T CA -0.132 61.934 62.100 -0.057 0.000 1.027 226 T CB 1.146 69.987 68.868 -0.046 0.000 1.116 226 T HN 0.904 nan 8.240 nan 0.000 0.464 227 G N 1.540 110.319 108.800 -0.036 0.000 3.042 227 G HA2 0.353 4.313 3.960 0.000 0.000 0.212 227 G HA3 0.353 4.313 3.960 0.000 0.000 0.212 227 G C 1.583 176.468 174.900 -0.025 0.000 1.166 227 G CA 0.639 45.722 45.100 -0.028 0.000 0.767 227 G HN 0.976 nan 8.290 nan 0.000 0.546 228 A N 1.195 123.999 122.820 -0.025 0.000 1.986 228 A HA 0.122 4.442 4.320 0.000 0.000 0.220 228 A C 2.717 180.283 177.584 -0.030 0.000 1.171 228 A CA 2.247 54.268 52.037 -0.027 0.000 0.640 228 A CB -0.535 18.450 19.000 -0.025 0.000 0.811 228 A HN 0.654 nan 8.150 nan 0.000 0.451 229 A N 0.987 123.790 122.820 -0.027 0.000 1.845 229 A HA -0.178 4.142 4.320 0.000 0.000 0.215 229 A C 2.129 179.701 177.584 -0.021 0.000 1.195 229 A CA 2.032 54.054 52.037 -0.025 0.000 0.616 229 A CB -0.568 18.419 19.000 -0.022 0.000 0.832 229 A HN 0.709 nan 8.150 nan 0.000 0.443 230 K N -0.350 120.039 120.400 -0.019 0.000 2.057 230 K HA 0.064 4.384 4.320 0.000 0.000 0.207 230 K C 2.080 178.671 176.600 -0.015 0.000 1.049 230 K CA 1.397 57.675 56.287 -0.014 0.000 0.931 230 K CB -0.611 31.882 32.500 -0.013 0.000 0.714 230 K HN 0.260 nan 8.250 nan 0.000 0.440 231 A N 1.954 124.764 122.820 -0.017 0.000 1.917 231 A HA -0.156 4.164 4.320 0.000 0.000 0.219 231 A C 2.408 179.981 177.584 -0.019 0.000 1.182 231 A CA 1.857 53.885 52.037 -0.016 0.000 0.633 231 A CB -0.992 17.999 19.000 -0.015 0.000 0.819 231 A HN 0.250 nan 8.150 nan 0.000 0.448 232 V N 0.162 120.063 119.914 -0.023 0.000 2.720 232 V HA -0.108 4.012 4.120 0.000 0.000 0.256 232 V C 2.197 178.281 176.094 -0.015 0.000 1.082 232 V CA 2.183 64.469 62.300 -0.024 0.000 1.101 232 V CB -0.782 31.021 31.823 -0.032 0.000 0.693 232 V HN 0.566 nan 8.190 nan 0.000 0.479 233 G N -0.763 108.029 108.800 -0.013 0.000 2.484 233 G HA2 -0.173 3.787 3.960 0.000 0.000 0.218 233 G HA3 -0.173 3.787 3.960 0.000 0.000 0.218 233 G C 1.421 176.318 174.900 -0.005 0.000 1.130 233 G CA 0.863 45.960 45.100 -0.006 0.000 0.784 233 G HN 0.540 nan 8.290 nan 0.000 0.543 234 M N -0.030 119.563 119.600 -0.011 0.000 2.435 234 M HA 0.113 4.593 4.480 0.000 0.000 0.265 234 M C 2.293 178.580 176.300 -0.022 0.000 1.104 234 M CA 0.456 55.748 55.300 -0.015 0.000 1.140 234 M CB 0.354 32.943 32.600 -0.019 0.000 1.372 234 M HN 0.058 nan 8.290 nan 0.000 0.456 235 V N 0.346 120.245 119.914 -0.024 0.000 2.649 235 V HA 0.014 4.134 4.120 0.000 0.000 0.248 235 V C 1.195 177.284 176.094 -0.008 0.000 1.054 235 V CA 1.042 63.322 62.300 -0.033 0.000 1.073 235 V CB 0.015 31.811 31.823 -0.044 0.000 0.699 235 V HN 0.366 nan 8.190 nan 0.000 0.463 236 I N 0.476 121.051 120.570 0.008 0.000 2.750 236 I HA 0.235 4.405 4.170 0.000 0.000 0.279 236 I C -1.861 174.270 176.117 0.023 0.000 1.206 236 I CA -1.553 59.768 61.300 0.035 0.000 1.101 236 I CB 1.569 39.600 38.000 0.052 0.000 1.431 236 I HN 0.093 nan 8.210 nan 0.000 0.551 237 P HA -0.301 nan 4.420 nan 0.000 0.220 237 P C 1.771 179.081 177.300 0.017 0.000 1.155 237 P CA 1.873 64.983 63.100 0.016 0.000 0.880 237 P CB 0.110 31.821 31.700 0.018 0.000 0.790 238 S N -1.610 114.102 115.700 0.022 0.000 2.419 238 S HA -0.174 4.296 4.470 0.000 0.000 0.235 238 S C 1.736 176.346 174.600 0.017 0.000 1.019 238 S CA 1.883 60.095 58.200 0.019 0.000 0.982 238 S CB -1.957 61.255 63.200 0.021 0.000 0.789 238 S HN 0.356 nan 8.310 nan 0.000 0.490 239 T N -1.563 112.999 114.554 0.014 0.000 3.129 239 T HA 0.233 4.583 4.350 0.000 0.000 0.251 239 T C 0.563 175.267 174.700 0.008 0.000 1.117 239 T CA -0.411 61.694 62.100 0.009 0.000 1.034 239 T CB -0.297 68.571 68.868 -0.000 0.000 0.968 239 T HN 0.063 nan 8.240 nan 0.000 0.526 240 K N 1.821 122.225 120.400 0.008 0.000 2.530 240 K HA 0.170 4.490 4.320 0.000 0.000 0.280 240 K C 1.560 178.164 176.600 0.008 0.000 1.004 240 K CA 1.156 57.446 56.287 0.006 0.000 1.071 240 K CB -0.028 32.476 32.500 0.006 0.000 0.876 240 K HN 0.543 nan 8.250 nan 0.000 0.487 241 G N 3.106 111.909 108.800 0.005 0.000 2.175 241 G HA2 -0.357 3.603 3.960 0.000 0.000 0.265 241 G HA3 -0.357 3.603 3.960 0.000 0.000 0.265 241 G C 0.836 175.743 174.900 0.011 0.000 0.979 241 G CA 1.020 46.124 45.100 0.007 0.000 0.663 241 G HN 0.660 nan 8.290 nan 0.000 0.533 242 K N -1.476 118.932 120.400 0.013 0.000 2.348 242 K HA 0.379 4.699 4.320 0.000 0.000 0.194 242 K C 0.447 177.058 176.600 0.017 0.000 1.052 242 K CA 0.081 56.380 56.287 0.020 0.000 1.004 242 K CB 0.472 32.987 32.500 0.025 0.000 0.873 242 K HN 0.265 nan 8.250 nan 0.000 0.523 243 L N -0.064 121.163 121.223 0.007 0.000 2.322 243 L HA 0.485 4.825 4.340 0.000 0.000 0.269 243 L C -0.179 176.690 176.870 -0.002 0.000 1.012 243 L CA -0.187 54.654 54.840 0.001 0.000 0.815 243 L CB 2.015 44.067 42.059 -0.012 0.000 1.295 243 L HN -0.181 nan 8.230 nan 0.000 0.438 244 T N -0.155 114.398 114.554 -0.003 0.000 3.003 244 T HA 0.719 5.069 4.350 0.000 0.000 0.354 244 T C -1.023 173.673 174.700 -0.007 0.000 1.651 244 T CA -0.019 62.077 62.100 -0.007 0.000 1.103 244 T CB 1.239 70.105 68.868 -0.003 0.000 1.450 244 T HN 0.976 nan 8.240 nan 0.000 0.484 245 G N 2.135 110.925 108.800 -0.016 0.000 2.649 245 G HA2 0.730 4.690 3.960 0.000 0.000 0.290 245 G HA3 0.730 4.690 3.960 0.000 0.000 0.290 245 G C -1.215 173.660 174.900 -0.042 0.000 1.426 245 G CA -0.514 44.576 45.100 -0.017 0.000 0.794 245 G HN 1.031 nan 8.290 nan 0.000 0.483 246 M N -1.106 118.460 119.600 -0.056 0.000 2.704 246 M HA 0.880 5.360 4.480 0.000 0.000 0.284 246 M C -0.898 175.309 176.300 -0.154 0.000 1.275 246 M CA -0.903 54.316 55.300 -0.134 0.000 0.811 246 M CB 2.134 34.611 32.600 -0.206 0.000 1.741 246 M HN 0.698 nan 8.290 nan 0.000 0.458 247 S N -0.096 115.450 115.700 -0.257 0.000 2.568 247 S HA 0.843 5.313 4.470 0.000 0.000 0.293 247 S C -1.978 172.387 174.600 -0.391 0.000 1.089 247 S CA -0.541 57.550 58.200 -0.181 0.000 0.945 247 S CB 1.264 64.414 63.200 -0.083 0.000 1.077 247 S HN 0.549 nan 8.310 nan 0.000 0.485 248 F N 3.282 123.265 119.950 0.054 0.000 2.500 248 F HA 0.498 5.025 4.527 0.000 0.000 0.349 248 F C 0.394 176.239 175.800 0.076 0.000 1.127 248 F CA -0.798 57.234 58.000 0.052 0.000 0.998 248 F CB 1.291 40.315 39.000 0.040 0.000 1.237 248 F HN 0.336 nan 8.300 nan 0.000 0.439 249 R N 3.063 123.694 120.500 0.218 0.000 2.316 249 R HA 0.484 4.824 4.340 0.000 0.000 0.314 249 R C -0.327 176.103 176.300 0.217 0.000 1.069 249 R CA -0.276 55.943 56.100 0.199 0.000 0.959 249 R CB 0.817 31.205 30.300 0.146 0.000 0.987 249 R HN 0.491 nan 8.270 nan 0.000 0.446 250 V N 0.797 120.830 119.914 0.198 0.000 3.103 250 V HA 0.581 4.701 4.120 0.000 0.000 0.318 250 V C -2.358 173.862 176.094 0.210 0.000 1.114 250 V CA -2.888 59.515 62.300 0.172 0.000 1.020 250 V CB 2.235 34.124 31.823 0.110 0.000 1.085 250 V HN 0.420 nan 8.190 nan 0.000 0.446 251 P HA 0.200 nan 4.420 nan 0.000 0.238 251 P C -0.419 176.948 177.300 0.112 0.000 1.729 251 P CA 0.644 63.930 63.100 0.310 0.000 1.055 251 P CB -0.775 31.053 31.700 0.213 0.000 1.980 252 T N -2.418 111.996 114.554 -0.233 0.000 2.952 252 T HA 0.391 4.741 4.350 0.000 0.000 0.305 252 T C -2.437 171.699 174.700 -0.940 0.000 1.064 252 T CA -2.336 59.538 62.100 -0.377 0.000 1.008 252 T CB 2.497 71.259 68.868 -0.177 0.000 1.078 252 T HN -0.158 nan 8.240 nan 0.000 0.459 253 P HA 0.176 nan 4.420 nan 0.000 0.229 253 P C -0.199 176.917 177.300 -0.307 0.000 1.160 253 P CA 0.849 63.612 63.100 -0.561 0.000 0.777 253 P CB 0.160 31.771 31.700 -0.149 0.000 0.814 254 D N -2.195 118.054 120.400 -0.252 0.000 2.683 254 D HA 0.343 4.984 4.640 0.000 0.000 0.246 254 D C -1.615 174.605 176.300 -0.135 0.000 1.238 254 D CA -0.390 53.519 54.000 -0.151 0.000 0.759 254 D CB 1.285 42.024 40.800 -0.101 0.000 1.349 254 D HN -0.247 nan 8.370 nan 0.000 0.426 255 V N 0.687 120.515 119.914 -0.143 0.000 3.345 255 V HA 0.051 4.171 4.120 0.000 0.000 0.481 255 V C -0.563 175.368 176.094 -0.271 0.000 0.682 255 V CA 0.457 62.669 62.300 -0.146 0.000 2.024 255 V CB -0.898 30.943 31.823 0.029 0.000 2.475 255 V HN 0.675 nan 8.190 nan 0.000 0.501 256 S N 2.558 117.914 115.700 -0.572 0.000 2.704 256 S HA 0.923 5.393 4.470 0.000 0.000 0.296 256 S C -0.573 173.709 174.600 -0.532 0.000 1.138 256 S CA -0.294 57.510 58.200 -0.660 0.000 0.875 256 S CB 2.577 65.089 63.200 -1.147 0.000 1.151 256 S HN 1.571 nan 8.310 nan 0.000 0.500 257 V N 1.233 120.930 119.914 -0.362 0.000 2.841 257 V HA 0.703 4.823 4.120 0.000 0.000 0.310 257 V C -1.447 174.577 176.094 -0.117 0.000 1.090 257 V CA -0.499 61.550 62.300 -0.420 0.000 0.930 257 V CB 1.990 33.138 31.823 -1.125 0.000 1.014 257 V HN 0.684 nan 8.190 nan 0.000 0.425 258 V N 4.727 124.592 119.914 -0.081 0.000 2.435 258 V HA 0.463 4.583 4.120 0.000 0.000 0.290 258 V C -0.630 175.412 176.094 -0.086 0.000 1.030 258 V CA -0.362 61.914 62.300 -0.039 0.000 0.881 258 V CB 1.786 33.574 31.823 -0.058 0.000 0.983 258 V HN 0.991 nan 8.190 nan 0.000 0.445 259 D N 4.498 124.876 120.400 -0.038 0.000 2.472 259 D HA 0.387 5.027 4.640 0.000 0.000 0.234 259 D C -0.876 175.436 176.300 0.021 0.000 1.088 259 D CA -0.332 53.660 54.000 -0.013 0.000 0.882 259 D CB 1.164 41.965 40.800 0.001 0.000 1.037 259 D HN 0.323 nan 8.370 nan 0.000 0.520 260 L N 3.652 124.892 121.223 0.029 0.000 2.272 260 L HA 0.555 4.895 4.340 0.000 0.000 0.289 260 L C -0.714 176.227 176.870 0.119 0.000 1.032 260 L CA -0.045 54.822 54.840 0.046 0.000 0.810 260 L CB 1.569 43.624 42.059 -0.007 0.000 1.205 260 L HN 0.283 nan 8.230 nan 0.000 0.422 261 T N 6.834 121.441 114.554 0.089 0.000 2.791 261 T HA 0.657 5.007 4.350 0.000 0.000 0.288 261 T C -0.819 173.881 174.700 -0.001 0.000 0.999 261 T CA -0.087 62.020 62.100 0.011 0.000 0.952 261 T CB 0.320 69.153 68.868 -0.058 0.000 0.938 261 T HN 0.441 nan 8.240 nan 0.000 0.444 262 F N 0.664 120.431 119.950 -0.305 0.000 2.643 262 F HA 0.781 5.308 4.527 0.000 0.000 0.314 262 F C -0.894 174.729 175.800 -0.295 0.000 1.096 262 F CA -1.886 55.959 58.000 -0.258 0.000 0.953 262 F CB 1.518 40.455 39.000 -0.105 0.000 1.345 262 F HN 0.341 nan 8.300 nan 0.000 0.468 263 R N 1.914 122.244 120.500 -0.282 0.000 2.343 263 R HA 0.799 5.139 4.340 0.000 0.000 0.320 263 R C -0.592 175.689 176.300 -0.031 0.000 0.956 263 R CA -0.692 55.243 56.100 -0.275 0.000 0.836 263 R CB 1.354 31.597 30.300 -0.095 0.000 1.151 263 R HN 1.100 nan 8.270 nan 0.000 0.450 264 A N 2.719 125.515 122.820 -0.040 0.000 2.366 264 A HA 0.182 4.502 4.320 0.000 0.000 0.249 264 A C 0.876 178.558 177.584 0.163 0.000 1.084 264 A CA -0.277 51.886 52.037 0.210 0.000 0.794 264 A CB 0.726 19.915 19.000 0.315 0.000 1.034 264 A HN 0.882 nan 8.150 nan 0.000 0.491 265 T N 0.536 115.198 114.554 0.180 0.000 2.770 265 T HA -0.002 4.348 4.350 0.000 0.000 0.263 265 T C 0.982 175.741 174.700 0.098 0.000 1.039 265 T CA 1.764 63.934 62.100 0.117 0.000 1.142 265 T CB -0.166 68.761 68.868 0.099 0.000 0.868 265 T HN 0.829 nan 8.240 nan 0.000 0.435 266 R N 1.079 121.649 120.500 0.117 0.000 2.832 266 R HA 0.496 4.836 4.340 0.000 0.000 0.271 266 R C -1.399 174.981 176.300 0.134 0.000 0.996 266 R CA -0.941 55.216 56.100 0.094 0.000 0.977 266 R CB 0.879 31.215 30.300 0.059 0.000 1.168 266 R HN -0.096 nan 8.270 nan 0.000 0.482 267 D N 0.834 121.299 120.400 0.107 0.000 2.472 267 D HA 0.090 4.730 4.640 0.000 0.000 0.237 267 D C -0.152 176.253 176.300 0.175 0.000 1.141 267 D CA 1.001 55.080 54.000 0.132 0.000 0.875 267 D CB 1.460 42.313 40.800 0.088 0.000 1.192 267 D HN 0.573 nan 8.370 nan 0.000 0.450 268 T N -0.764 113.940 114.554 0.250 0.000 2.649 268 T HA 0.509 4.859 4.350 0.000 0.000 0.305 268 T C -1.535 173.335 174.700 0.284 0.000 1.409 268 T CA -0.447 61.807 62.100 0.257 0.000 1.021 268 T CB 0.886 69.957 68.868 0.338 0.000 1.726 268 T HN 0.409 nan 8.240 nan 0.000 0.475 269 S N -0.020 115.763 115.700 0.138 0.000 2.588 269 S HA 0.563 5.033 4.470 0.000 0.000 0.275 269 S C 0.670 175.145 174.600 -0.209 0.000 1.130 269 S CA -0.520 57.747 58.200 0.111 0.000 0.855 269 S CB 1.278 64.545 63.200 0.111 0.000 1.116 269 S HN 0.722 nan 8.310 nan 0.000 0.472 270 I N 1.481 121.982 120.570 -0.115 0.000 2.361 270 I HA -0.084 4.086 4.170 0.000 0.000 0.251 270 I C 2.225 178.262 176.117 -0.134 0.000 1.133 270 I CA 1.823 62.984 61.300 -0.230 0.000 1.413 270 I CB -0.594 37.434 38.000 0.047 0.000 1.073 270 I HN 0.802 nan 8.210 nan 0.000 0.424 271 Q N 0.422 120.200 119.800 -0.037 0.000 2.124 271 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 271 Q C 2.163 178.147 176.000 -0.026 0.000 0.977 271 Q CA 1.867 57.666 55.803 -0.007 0.000 0.850 271 Q CB -0.295 28.458 28.738 0.026 0.000 0.901 271 Q HN 0.576 nan 8.270 nan 0.000 0.429 272 E N 0.017 120.204 120.200 -0.022 0.000 2.031 272 E HA -0.172 4.178 4.350 0.000 0.000 0.193 272 E C 1.946 178.534 176.600 -0.020 0.000 0.994 272 E CA 1.132 57.570 56.400 0.063 0.000 0.800 272 E CB -0.191 29.633 29.700 0.206 0.000 0.752 272 E HN 0.333 nan 8.360 nan 0.000 0.447 273 I N 1.261 121.609 120.570 -0.370 0.000 2.194 273 I HA -0.314 3.856 4.170 0.000 0.000 0.246 273 I C 2.319 178.198 176.117 -0.397 0.000 1.093 273 I CA 1.459 62.332 61.300 -0.712 0.000 1.355 273 I CB -0.346 37.163 38.000 -0.819 0.000 1.046 273 I HN 0.154 nan 8.210 nan 0.000 0.413 274 D N 1.132 121.394 120.400 -0.231 0.000 2.087 274 D HA -0.210 4.430 4.640 0.000 0.000 0.192 274 D C 2.166 178.391 176.300 -0.126 0.000 0.993 274 D CA 1.677 55.612 54.000 -0.109 0.000 0.828 274 D CB 0.035 40.863 40.800 0.048 0.000 0.968 274 D HN 0.156 nan 8.370 nan 0.000 0.448 275 K N -0.000 120.355 120.400 -0.075 0.000 2.103 275 K HA -0.103 4.217 4.320 0.000 0.000 0.207 275 K C 2.197 178.744 176.600 -0.089 0.000 1.048 275 K CA 1.070 57.315 56.287 -0.071 0.000 0.930 275 K CB -0.193 32.297 32.500 -0.017 0.000 0.716 275 K HN 0.174 nan 8.250 nan 0.000 0.444 276 A N 1.758 124.550 122.820 -0.045 0.000 1.858 276 A HA -0.158 4.162 4.320 0.000 0.000 0.216 276 A C 2.159 179.673 177.584 -0.118 0.000 1.190 276 A CA 1.320 53.362 52.037 0.008 0.000 0.617 276 A CB -0.638 18.505 19.000 0.238 0.000 0.827 276 A HN 0.164 nan 8.150 nan 0.000 0.443 277 I N -0.344 120.073 120.570 -0.255 0.000 2.163 277 I HA -0.330 3.840 4.170 0.000 0.000 0.243 277 I C 2.489 178.406 176.117 -0.334 0.000 1.085 277 I CA 1.908 62.995 61.300 -0.354 0.000 1.347 277 I CB -0.388 37.197 38.000 -0.693 0.000 1.044 277 I HN 0.324 nan 8.210 nan 0.000 0.408 278 K N 0.518 120.670 120.400 -0.413 0.000 2.063 278 K HA -0.213 4.107 4.320 0.000 0.000 0.208 278 K C 2.258 178.626 176.600 -0.387 0.000 1.048 278 K CA 1.068 56.941 56.287 -0.689 0.000 0.928 278 K CB -0.192 31.816 32.500 -0.820 0.000 0.713 278 K HN 0.149 nan 8.250 nan 0.000 0.442 279 K N 1.297 121.558 120.400 -0.231 0.000 2.026 279 K HA -0.116 4.204 4.320 0.000 0.000 0.208 279 K C 2.066 178.580 176.600 -0.144 0.000 1.048 279 K CA 1.603 57.817 56.287 -0.122 0.000 0.929 279 K CB -0.193 32.277 32.500 -0.050 0.000 0.713 279 K HN 0.126 nan 8.250 nan 0.000 0.439 280 A N 0.953 123.638 122.820 -0.225 0.000 1.933 280 A HA -0.069 4.251 4.320 0.000 0.000 0.218 280 A C 2.339 179.663 177.584 -0.434 0.000 1.175 280 A CA 2.001 53.722 52.037 -0.527 0.000 0.628 280 A CB -0.615 18.055 19.000 -0.550 0.000 0.814 280 A HN 0.437 nan 8.150 nan 0.000 0.444 281 A N -0.825 121.860 122.820 -0.225 0.000 1.972 281 A HA -0.167 4.153 4.320 0.000 0.000 0.219 281 A C 2.016 179.604 177.584 0.006 0.000 1.169 281 A CA 1.604 53.607 52.037 -0.055 0.000 0.635 281 A CB -0.395 18.681 19.000 0.126 0.000 0.810 281 A HN 0.658 nan 8.150 nan 0.000 0.446 282 Q N -0.887 118.905 119.800 -0.013 0.000 2.408 282 Q HA 0.034 4.374 4.340 0.000 0.000 0.205 282 Q C 1.596 177.599 176.000 0.005 0.000 0.919 282 Q CA 1.107 56.934 55.803 0.040 0.000 0.932 282 Q CB 0.268 29.040 28.738 0.057 0.000 1.058 282 Q HN 0.883 nan 8.270 nan 0.000 0.517 283 T N -2.452 112.070 114.554 -0.053 0.000 2.709 283 T HA -0.037 4.313 4.350 0.000 0.000 0.174 283 T C 1.410 176.120 174.700 0.017 0.000 0.774 283 T CA 0.061 62.165 62.100 0.007 0.000 1.309 283 T CB -0.951 67.968 68.868 0.085 0.000 2.586 283 T HN 0.241 nan 8.240 nan 0.000 0.401 284 Y N 0.783 121.100 120.300 0.027 0.000 2.616 284 Y HA 0.430 4.980 4.550 0.000 0.000 0.296 284 Y C 1.820 177.746 175.900 0.044 0.000 1.154 284 Y CA 0.130 58.250 58.100 0.033 0.000 1.325 284 Y CB -0.593 37.888 38.460 0.033 0.000 1.007 284 Y HN 0.070 nan 8.280 nan 0.000 0.542 285 M N 0.584 120.011 119.600 -0.288 0.000 2.313 285 M HA 0.177 4.657 4.480 0.000 0.000 0.273 285 M C 0.299 176.560 176.300 -0.065 0.000 1.049 285 M CA -0.222 54.982 55.300 -0.160 0.000 1.004 285 M CB -0.148 32.292 32.600 -0.267 0.000 1.461 285 M HN 0.130 nan 8.290 nan 0.000 0.514 286 K N 0.838 121.213 120.400 -0.042 0.000 2.524 286 K HA 0.156 4.476 4.320 0.000 0.000 0.279 286 K C 1.249 177.857 176.600 0.015 0.000 0.993 286 K CA 1.491 57.781 56.287 0.005 0.000 1.030 286 K CB 0.282 32.794 32.500 0.020 0.000 0.891 286 K HN 0.469 nan 8.250 nan 0.000 0.488 287 G N 3.472 112.286 108.800 0.024 0.000 2.299 287 G HA2 -0.245 3.715 3.960 0.000 0.000 0.237 287 G HA3 -0.245 3.715 3.960 0.000 0.000 0.237 287 G C 0.612 175.521 174.900 0.016 0.000 1.027 287 G CA 0.257 45.368 45.100 0.018 0.000 0.619 287 G HN 0.520 nan 8.290 nan 0.000 0.513 288 I N -0.054 120.524 120.570 0.013 0.000 3.136 288 I HA 0.424 4.594 4.170 0.000 0.000 0.262 288 I C 1.216 177.351 176.117 0.029 0.000 1.132 288 I CA 0.412 61.718 61.300 0.009 0.000 1.450 288 I CB -0.516 37.478 38.000 -0.011 0.000 1.315 288 I HN 0.231 nan 8.210 nan 0.000 0.460 289 L N 1.441 122.680 121.223 0.027 0.000 2.296 289 L HA 0.654 4.994 4.340 0.000 0.000 0.286 289 L C -0.173 176.763 176.870 0.109 0.000 1.023 289 L CA -0.093 54.779 54.840 0.054 0.000 0.812 289 L CB 1.453 43.514 42.059 0.004 0.000 1.223 289 L HN 0.164 nan 8.230 nan 0.000 0.421 290 G N 3.153 112.062 108.800 0.181 0.000 3.140 290 G HA2 0.744 4.704 3.960 0.000 0.000 0.271 290 G HA3 0.744 4.704 3.960 0.000 0.000 0.271 290 G C -1.535 173.622 174.900 0.427 0.000 1.370 290 G CA -0.514 44.741 45.100 0.257 0.000 1.014 290 G HN 0.616 nan 8.290 nan 0.000 0.541 291 F N -2.407 117.633 119.950 0.150 0.000 2.741 291 F HA 0.837 5.364 4.527 0.000 0.000 0.313 291 F C -0.929 174.940 175.800 0.115 0.000 1.153 291 F CA -1.133 56.977 58.000 0.183 0.000 0.931 291 F CB 1.749 40.906 39.000 0.262 0.000 1.335 291 F HN 0.732 nan 8.300 nan 0.000 0.460 292 T N -0.252 114.313 114.554 0.019 0.000 2.923 292 T HA 0.371 4.721 4.350 0.000 0.000 0.311 292 T C -1.142 173.563 174.700 0.008 0.000 1.183 292 T CA -0.435 61.587 62.100 -0.130 0.000 1.020 292 T CB 1.651 70.495 68.868 -0.041 0.000 1.165 292 T HN 0.757 nan 8.240 nan 0.000 0.482 293 D N 2.105 122.486 120.400 -0.031 0.000 2.433 293 D HA 0.187 4.827 4.640 0.000 0.000 0.211 293 D C 0.162 176.456 176.300 -0.010 0.000 1.114 293 D CA 0.115 54.134 54.000 0.032 0.000 0.837 293 D CB 0.953 41.792 40.800 0.064 0.000 0.984 293 D HN 0.620 nan 8.370 nan 0.000 0.505 294 E N 0.977 121.146 120.200 -0.051 0.000 2.283 294 E HA 0.158 4.508 4.350 0.000 0.000 0.267 294 E C 0.034 176.602 176.600 -0.054 0.000 1.045 294 E CA -0.510 55.848 56.400 -0.070 0.000 0.884 294 E CB 1.189 30.813 29.700 -0.126 0.000 1.106 294 E HN -0.123 nan 8.360 nan 0.000 0.408 295 E N 2.134 122.301 120.200 -0.055 0.000 1.972 295 E HA 0.124 4.474 4.350 0.000 0.000 0.292 295 E C -0.326 176.227 176.600 -0.079 0.000 1.193 295 E CA 0.090 56.469 56.400 -0.035 0.000 1.228 295 E CB -0.478 29.206 29.700 -0.025 0.000 1.167 295 E HN 0.307 nan 8.360 nan 0.000 0.479 296 L N 0.586 121.740 121.223 -0.115 0.000 2.431 296 L HA 0.524 4.864 4.340 0.000 0.000 0.260 296 L C 0.617 177.363 176.870 -0.206 0.000 1.098 296 L CA -1.158 53.530 54.840 -0.253 0.000 0.800 296 L CB 1.034 42.785 42.059 -0.513 0.000 1.210 296 L HN 0.025 nan 8.230 nan 0.000 0.465 297 V N -2.907 116.825 119.914 -0.304 0.000 3.074 297 V HA 0.394 4.514 4.120 0.000 0.000 0.314 297 V C 0.868 176.744 176.094 -0.363 0.000 1.117 297 V CA -0.063 62.100 62.300 -0.229 0.000 1.014 297 V CB 1.446 33.222 31.823 -0.078 0.000 1.057 297 V HN 0.909 nan 8.190 nan 0.000 0.438 298 S N 1.585 117.172 115.700 -0.188 0.000 2.381 298 S HA -0.295 4.175 4.470 0.000 0.000 0.230 298 S C 1.991 176.590 174.600 -0.003 0.000 1.052 298 S CA 2.240 60.458 58.200 0.031 0.000 1.068 298 S CB -1.295 62.057 63.200 0.254 0.000 0.918 298 S HN 1.968 nan 8.310 nan 0.000 0.448 299 A N 2.374 125.147 122.820 -0.080 0.000 1.986 299 A HA -0.183 4.137 4.320 0.000 0.000 0.220 299 A C 1.861 179.322 177.584 -0.206 0.000 1.171 299 A CA 1.835 53.800 52.037 -0.120 0.000 0.640 299 A CB -0.924 18.004 19.000 -0.120 0.000 0.811 299 A HN 0.593 nan 8.150 nan 0.000 0.451 300 D N -1.287 118.899 120.400 -0.357 0.000 2.350 300 D HA -0.048 4.592 4.640 0.000 0.000 0.216 300 D C 0.526 176.377 176.300 -0.750 0.000 0.968 300 D CA 0.818 54.460 54.000 -0.596 0.000 0.894 300 D CB -0.217 40.090 40.800 -0.822 0.000 0.909 300 D HN 0.590 nan 8.370 nan 0.000 0.520 301 F N 0.278 120.073 119.950 -0.258 0.000 2.653 301 F HA 0.280 4.807 4.527 0.000 0.000 0.304 301 F C 0.989 176.729 175.800 -0.101 0.000 1.092 301 F CA -0.456 57.443 58.000 -0.170 0.000 1.279 301 F CB 0.151 39.066 39.000 -0.142 0.000 1.044 301 F HN -0.251 nan 8.300 nan 0.000 0.564 302 I N 1.836 122.388 120.570 -0.030 0.000 2.533 302 I HA -0.042 4.129 4.170 0.000 0.000 0.284 302 I C 0.435 176.458 176.117 -0.157 0.000 1.109 302 I CA 0.272 61.538 61.300 -0.056 0.000 1.412 302 I CB 0.152 38.074 38.000 -0.131 0.000 1.396 302 I HN 0.323 nan 8.210 nan 0.000 0.543 303 N N 2.606 121.155 118.700 -0.252 0.000 2.948 303 N HA -0.180 4.560 4.740 0.000 0.000 0.239 303 N C -0.058 175.267 175.510 -0.309 0.000 0.954 303 N CA 0.724 53.292 53.050 -0.802 0.000 0.941 303 N CB -0.978 37.083 38.487 -0.711 0.000 1.101 303 N HN 0.689 nan 8.380 nan 0.000 0.579 304 D N 1.487 121.889 120.400 0.003 0.000 2.339 304 D HA 0.104 4.745 4.640 0.000 0.000 0.256 304 D C 1.062 177.524 176.300 0.270 0.000 1.214 304 D CA -0.095 53.980 54.000 0.124 0.000 0.877 304 D CB 0.124 41.033 40.800 0.181 0.000 1.111 304 D HN 0.457 nan 8.370 nan 0.000 0.478 305 N N 2.708 121.518 118.700 0.184 0.000 2.398 305 N HA -0.031 4.709 4.740 0.000 0.000 0.188 305 N C -0.008 175.514 175.510 0.020 0.000 1.122 305 N CA -0.482 52.578 53.050 0.016 0.000 0.866 305 N CB 0.410 38.612 38.487 -0.475 0.000 0.970 305 N HN -0.014 nan 8.380 nan 0.000 0.462 306 R N 0.987 121.540 120.500 0.089 0.000 2.389 306 R HA 0.185 4.526 4.340 0.000 0.000 0.295 306 R C 0.995 177.367 176.300 0.121 0.000 1.075 306 R CA -0.096 56.057 56.100 0.089 0.000 1.005 306 R CB 0.871 31.235 30.300 0.106 0.000 0.987 306 R HN 0.046 nan 8.270 nan 0.000 0.452 307 S N 0.373 116.124 115.700 0.084 0.000 2.402 307 S HA -0.136 4.334 4.470 0.000 0.000 0.233 307 S C 0.666 175.316 174.600 0.083 0.000 1.030 307 S CA 1.486 59.738 58.200 0.086 0.000 1.003 307 S CB -0.041 63.177 63.200 0.029 0.000 0.813 307 S HN 0.590 nan 8.310 nan 0.000 0.477 308 S N -0.144 115.607 115.700 0.085 0.000 2.603 308 S HA 0.461 4.931 4.470 0.000 0.000 0.274 308 S C -1.309 173.381 174.600 0.149 0.000 1.168 308 S CA -0.679 57.572 58.200 0.086 0.000 0.963 308 S CB 1.787 64.991 63.200 0.008 0.000 1.078 308 S HN 0.123 nan 8.310 nan 0.000 0.477 309 V N 7.422 127.454 119.914 0.197 0.000 2.325 309 V HA 0.561 4.681 4.120 0.000 0.000 0.280 309 V C -0.883 175.398 176.094 0.312 0.000 1.016 309 V CA -0.608 61.846 62.300 0.258 0.000 0.818 309 V CB 0.647 32.643 31.823 0.289 0.000 1.019 309 V HN 0.926 nan 8.190 nan 0.000 0.434 310 Y N 5.270 125.697 120.300 0.211 0.000 2.712 310 Y HA 0.223 4.773 4.550 0.000 0.000 0.333 310 Y C 0.489 176.564 175.900 0.290 0.000 1.225 310 Y CA 0.211 58.433 58.100 0.202 0.000 1.499 310 Y CB 0.693 39.247 38.460 0.156 0.000 1.288 310 Y HN 0.781 nan 8.280 nan 0.000 0.575 311 D N 4.653 124.840 120.400 -0.354 0.000 2.485 311 D HA 0.074 4.714 4.640 0.000 0.000 0.221 311 D C 0.723 176.583 176.300 -0.734 0.000 1.112 311 D CA 0.176 54.017 54.000 -0.265 0.000 0.911 311 D CB 1.260 42.147 40.800 0.144 0.000 1.019 311 D HN 0.789 nan 8.370 nan 0.000 0.516 312 S N 3.771 119.064 115.700 -0.678 0.000 2.351 312 S HA -0.164 4.306 4.470 0.000 0.000 0.220 312 S C 1.794 176.326 174.600 -0.112 0.000 1.035 312 S CA 1.041 59.000 58.200 -0.401 0.000 1.031 312 S CB 0.142 63.348 63.200 0.009 0.000 0.928 312 S HN 0.386 nan 8.310 nan 0.000 0.433 313 K N 1.529 121.909 120.400 -0.034 0.000 2.020 313 K HA -0.041 4.279 4.320 0.000 0.000 0.212 313 K C 2.395 179.013 176.600 0.029 0.000 1.050 313 K CA 1.504 57.802 56.287 0.018 0.000 0.929 313 K CB -1.341 31.178 32.500 0.031 0.000 0.714 313 K HN 0.466 nan 8.250 nan 0.000 0.443 314 A N 0.930 123.771 122.820 0.036 0.000 1.948 314 A HA -0.185 4.135 4.320 0.000 0.000 0.220 314 A C 2.407 180.023 177.584 0.053 0.000 1.177 314 A CA 2.461 54.534 52.037 0.060 0.000 0.636 314 A CB -0.966 18.094 19.000 0.099 0.000 0.815 314 A HN 0.394 nan 8.150 nan 0.000 0.449 315 T N 0.322 114.898 114.554 0.036 0.000 2.668 315 T HA -0.040 4.310 4.350 0.000 0.000 0.258 315 T C 1.855 176.622 174.700 0.113 0.000 1.051 315 T CA 1.334 63.500 62.100 0.109 0.000 1.155 315 T CB -0.460 68.545 68.868 0.228 0.000 0.864 315 T HN 0.354 nan 8.240 nan 0.000 0.413 316 L N 1.041 122.325 121.223 0.102 0.000 2.051 316 L HA -0.219 4.121 4.340 0.000 0.000 0.214 316 L C 2.680 179.598 176.870 0.080 0.000 1.076 316 L CA 1.560 56.456 54.840 0.093 0.000 0.758 316 L CB -0.655 41.452 42.059 0.080 0.000 0.890 316 L HN 0.405 nan 8.230 nan 0.000 0.433 317 Q N -0.738 119.104 119.800 0.069 0.000 2.451 317 Q HA -0.005 4.336 4.340 0.000 0.000 0.206 317 Q C 0.611 176.649 176.000 0.063 0.000 0.947 317 Q CA 0.376 56.215 55.803 0.060 0.000 0.937 317 Q CB 0.159 28.928 28.738 0.051 0.000 1.025 317 Q HN 0.499 nan 8.270 nan 0.000 0.511 318 N N 0.472 119.218 118.700 0.076 0.000 2.291 318 N HA 0.158 4.898 4.740 0.000 0.000 0.244 318 N C -0.723 174.843 175.510 0.093 0.000 1.216 318 N CA 0.029 53.124 53.050 0.075 0.000 0.879 318 N CB 0.663 39.191 38.487 0.068 0.000 1.167 318 N HN 0.162 nan 8.380 nan 0.000 0.515 319 N N 0.394 119.159 118.700 0.108 0.000 2.518 319 N HA 0.410 5.150 4.740 0.000 0.000 0.284 319 N C -0.120 175.447 175.510 0.096 0.000 1.230 319 N CA -0.482 52.648 53.050 0.134 0.000 0.941 319 N CB 1.884 40.496 38.487 0.209 0.000 1.219 319 N HN -0.032 nan 8.380 nan 0.000 0.560 320 L N 2.758 124.027 121.223 0.077 0.000 2.410 320 L HA 0.126 4.466 4.340 0.000 0.000 0.273 320 L C -0.678 176.225 176.870 0.054 0.000 1.152 320 L CA -1.170 53.690 54.840 0.035 0.000 0.855 320 L CB 0.439 42.487 42.059 -0.018 0.000 1.129 320 L HN 0.443 nan 8.230 nan 0.000 0.463 321 P HA -0.221 nan 4.420 nan 0.000 0.221 321 P C 0.784 178.118 177.300 0.056 0.000 1.160 321 P CA 1.896 65.023 63.100 0.045 0.000 0.933 321 P CB 0.186 31.902 31.700 0.026 0.000 0.793 322 G N -1.033 107.792 108.800 0.042 0.000 4.250 322 G HA2 0.165 4.125 3.960 0.000 0.000 0.295 322 G HA3 0.165 4.125 3.960 0.000 0.000 0.295 322 G C -0.132 174.796 174.900 0.046 0.000 1.081 322 G CA -0.122 45.009 45.100 0.052 0.000 0.854 322 G HN 0.195 nan 8.290 nan 0.000 0.524 323 E N 0.788 121.008 120.200 0.033 0.000 2.415 323 E HA 0.262 4.612 4.350 0.000 0.000 0.262 323 E C 1.043 177.647 176.600 0.007 0.000 1.038 323 E CA 0.373 56.734 56.400 -0.064 0.000 0.921 323 E CB 0.694 30.272 29.700 -0.203 0.000 0.950 323 E HN 0.214 nan 8.360 nan 0.000 0.438 324 K N 2.771 123.126 120.400 -0.075 0.000 2.450 324 K HA 0.240 4.560 4.320 0.000 0.000 0.206 324 K C 0.920 177.558 176.600 0.062 0.000 1.148 324 K CA -0.271 56.091 56.287 0.124 0.000 1.014 324 K CB 0.842 33.397 32.500 0.092 0.000 0.966 324 K HN 0.240 nan 8.250 nan 0.000 0.566 325 R N -0.328 119.947 120.500 -0.375 0.000 2.493 325 R HA 0.188 4.528 4.340 0.000 0.000 0.177 325 R C 0.064 175.914 176.300 -0.749 0.000 0.861 325 R CA 0.013 55.927 56.100 -0.309 0.000 1.083 325 R CB -0.302 29.934 30.300 -0.106 0.000 1.328 325 R HN -0.037 nan 8.270 nan 0.000 0.615 326 F N 2.380 121.811 119.950 -0.866 0.000 2.466 326 F HA 0.322 4.849 4.527 0.000 0.000 0.363 326 F C -0.563 174.655 175.800 -0.969 0.000 1.109 326 F CA -0.145 57.429 58.000 -0.710 0.000 1.161 326 F CB 0.100 38.860 39.000 -0.400 0.000 1.117 326 F HN -0.187 nan 8.300 nan 0.000 0.539 327 F N 3.956 123.597 119.950 -0.514 0.000 2.640 327 F HA 0.527 5.054 4.527 0.000 0.000 0.324 327 F C -0.507 175.182 175.800 -0.185 0.000 1.077 327 F CA -1.250 56.568 58.000 -0.304 0.000 0.965 327 F CB 1.698 40.470 39.000 -0.380 0.000 1.351 327 F HN 0.106 nan 8.300 nan 0.000 0.487 328 K N 1.304 121.847 120.400 0.237 0.000 2.471 328 K HA 0.730 5.050 4.320 0.000 0.000 0.252 328 K C -2.203 174.526 176.600 0.215 0.000 0.938 328 K CA -0.457 55.946 56.287 0.193 0.000 0.796 328 K CB 1.965 34.553 32.500 0.146 0.000 1.161 328 K HN 0.507 nan 8.250 nan 0.000 0.425 329 V N 4.094 124.127 119.914 0.199 0.000 2.495 329 V HA 0.430 4.550 4.120 0.000 0.000 0.298 329 V C -0.610 175.563 176.094 0.132 0.000 1.031 329 V CA -0.909 61.502 62.300 0.185 0.000 0.871 329 V CB 1.828 33.714 31.823 0.105 0.000 0.988 329 V HN 0.516 nan 8.190 nan 0.000 0.432 330 V N 3.467 123.478 119.914 0.162 0.000 2.417 330 V HA 0.691 4.811 4.120 0.000 0.000 0.291 330 V C -0.053 176.070 176.094 0.049 0.000 1.024 330 V CA -0.138 62.174 62.300 0.020 0.000 0.861 330 V CB 1.786 33.581 31.823 -0.046 0.000 0.985 330 V HN 0.879 nan 8.190 nan 0.000 0.436 331 S N 3.821 119.483 115.700 -0.064 0.000 2.548 331 S HA 0.687 5.158 4.470 0.000 0.000 0.276 331 S C -1.444 173.087 174.600 -0.115 0.000 1.129 331 S CA -0.567 57.642 58.200 0.015 0.000 0.931 331 S CB 0.891 64.151 63.200 0.101 0.000 1.068 331 S HN 0.529 nan 8.310 nan 0.000 0.480 332 W N 3.272 124.469 121.300 -0.171 0.000 2.298 332 W HA 0.700 5.360 4.660 0.000 0.000 0.358 332 W C -0.530 175.980 176.519 -0.016 0.000 1.241 332 W CA -0.177 56.972 57.345 -0.326 0.000 1.385 332 W CB 0.595 29.276 29.460 -1.298 0.000 1.225 332 W HN 0.668 nan 8.180 nan 0.000 0.654 333 Y N -1.271 119.029 120.300 -0.001 0.000 2.465 333 Y HA 0.215 4.766 4.550 0.000 0.000 0.323 333 Y C -1.257 174.697 175.900 0.090 0.000 1.191 333 Y CA -2.082 56.049 58.100 0.050 0.000 1.082 333 Y CB 0.282 38.762 38.460 0.033 0.000 1.334 333 Y HN 0.350 nan 8.280 nan 0.000 0.449 334 D N 4.135 124.660 120.400 0.208 0.000 2.402 334 D HA 0.038 4.678 4.640 0.000 0.000 0.235 334 D C 0.775 177.189 176.300 0.190 0.000 1.226 334 D CA 0.218 54.320 54.000 0.170 0.000 0.918 334 D CB 0.474 41.460 40.800 0.309 0.000 1.043 334 D HN 0.811 nan 8.370 nan 0.000 0.506 335 N N 3.097 121.782 118.700 -0.025 0.000 2.348 335 N HA -0.204 4.537 4.740 0.000 0.000 0.185 335 N C 0.740 176.377 175.510 0.212 0.000 1.019 335 N CA 1.033 54.134 53.050 0.086 0.000 0.880 335 N CB 0.163 38.557 38.487 -0.156 0.000 0.965 335 N HN 0.564 nan 8.380 nan 0.000 0.437 336 E N -0.179 120.175 120.200 0.256 0.000 2.083 336 E HA 0.005 4.355 4.350 0.000 0.000 0.193 336 E C 1.680 178.474 176.600 0.324 0.000 0.950 336 E CA -0.171 56.412 56.400 0.305 0.000 0.849 336 E CB -0.301 29.633 29.700 0.390 0.000 0.827 336 E HN 0.272 nan 8.360 nan 0.000 0.465 337 W N 1.962 123.332 121.300 0.116 0.000 2.329 337 W HA -0.262 4.398 4.660 -0.000 0.000 0.324 337 W C 2.372 179.005 176.519 0.189 0.000 1.222 337 W CA 2.050 59.429 57.345 0.058 0.000 1.270 337 W CB -0.229 29.228 29.460 -0.006 0.000 1.167 337 W HN 0.109 nan 8.180 nan 0.000 0.467 338 A N -0.307 122.691 122.820 0.296 0.000 1.873 338 A HA -0.331 3.989 4.320 0.000 0.000 0.218 338 A C 1.791 179.457 177.584 0.138 0.000 1.193 338 A CA 2.038 54.177 52.037 0.170 0.000 0.629 338 A CB -1.908 17.230 19.000 0.230 0.000 0.826 338 A HN 0.545 nan 8.150 nan 0.000 0.447 339 Y N 1.430 121.787 120.300 0.095 0.000 2.151 339 Y HA -0.259 4.291 4.550 0.000 0.000 0.284 339 Y C 2.802 178.694 175.900 -0.013 0.000 1.166 339 Y CA 1.796 59.928 58.100 0.053 0.000 1.163 339 Y CB -0.466 38.047 38.460 0.087 0.000 0.974 339 Y HN 0.314 nan 8.280 nan 0.000 0.511 340 S N -0.875 114.806 115.700 -0.031 0.000 2.368 340 S HA -0.238 4.232 4.470 0.000 0.000 0.225 340 S C 1.597 175.987 174.600 -0.350 0.000 1.030 340 S CA 1.607 59.678 58.200 -0.215 0.000 0.999 340 S CB -0.537 62.503 63.200 -0.266 0.000 0.844 340 S HN 0.629 nan 8.310 nan 0.000 0.459 341 H N 1.145 119.985 119.070 -0.383 0.000 2.387 341 H HA 0.097 4.653 4.556 0.000 0.000 0.299 341 H C 2.378 177.545 175.328 -0.269 0.000 1.090 341 H CA 1.213 57.058 56.048 -0.339 0.000 1.332 341 H CB 0.043 29.618 29.762 -0.312 0.000 1.386 341 H HN 0.049 nan 8.280 nan 0.000 0.516 342 R N 0.201 120.602 120.500 -0.165 0.000 2.091 342 R HA -0.090 4.250 4.340 0.000 0.000 0.238 342 R C 2.358 178.484 176.300 -0.290 0.000 1.136 342 R CA 0.861 56.830 56.100 -0.218 0.000 0.959 342 R CB -0.982 29.169 30.300 -0.247 0.000 0.856 342 R HN 0.256 nan 8.270 nan 0.000 0.437 343 V N 0.738 120.415 119.914 -0.395 0.000 2.332 343 V HA -0.215 3.905 4.120 0.000 0.000 0.248 343 V C 2.584 178.536 176.094 -0.236 0.000 1.055 343 V CA 1.685 63.788 62.300 -0.327 0.000 1.038 343 V CB -0.551 31.083 31.823 -0.314 0.000 0.651 343 V HN 0.024 nan 8.190 nan 0.000 0.450 344 V N 0.262 120.028 119.914 -0.247 0.000 2.343 344 V HA -0.259 3.861 4.120 0.000 0.000 0.247 344 V C 2.274 178.261 176.094 -0.179 0.000 1.051 344 V CA 2.204 64.371 62.300 -0.223 0.000 1.036 344 V CB -0.766 30.890 31.823 -0.280 0.000 0.654 344 V HN 0.560 nan 8.190 nan 0.000 0.451 345 D N -0.092 120.214 120.400 -0.157 0.000 2.144 345 D HA -0.138 4.502 4.640 0.000 0.000 0.199 345 D C 1.972 178.216 176.300 -0.093 0.000 0.984 345 D CA 1.051 54.987 54.000 -0.106 0.000 0.834 345 D CB -0.220 40.527 40.800 -0.088 0.000 0.955 345 D HN 0.369 nan 8.370 nan 0.000 0.465 346 L N 0.655 121.795 121.223 -0.138 0.000 2.056 346 L HA -0.112 4.228 4.340 0.000 0.000 0.207 346 L C 2.210 179.006 176.870 -0.123 0.000 1.078 346 L CA 1.254 56.012 54.840 -0.136 0.000 0.749 346 L CB -0.488 41.467 42.059 -0.173 0.000 0.901 346 L HN -0.152 nan 8.230 nan 0.000 0.433 347 V N 0.185 120.007 119.914 -0.153 0.000 2.295 347 V HA -0.295 3.825 4.120 0.000 0.000 0.246 347 V C 2.729 178.666 176.094 -0.262 0.000 1.049 347 V CA 2.182 64.363 62.300 -0.198 0.000 1.024 347 V CB -0.676 31.026 31.823 -0.201 0.000 0.648 347 V HN 0.468 nan 8.190 nan 0.000 0.447 348 R N -1.281 119.100 120.500 -0.198 0.000 2.105 348 R HA -0.209 4.131 4.340 0.000 0.000 0.239 348 R C 2.300 178.524 176.300 -0.127 0.000 1.135 348 R CA 2.076 58.068 56.100 -0.181 0.000 0.967 348 R CB -0.553 29.673 30.300 -0.123 0.000 0.861 348 R HN 0.624 nan 8.270 nan 0.000 0.442 349 Y N 1.214 121.408 120.300 -0.175 0.000 2.133 349 Y HA -0.172 4.378 4.550 0.000 0.000 0.287 349 Y C 2.335 178.151 175.900 -0.139 0.000 1.134 349 Y CA 1.646 59.668 58.100 -0.130 0.000 1.133 349 Y CB -0.128 38.257 38.460 -0.125 0.000 0.987 349 Y HN -0.107 nan 8.280 nan 0.000 0.502 350 M N -0.315 119.225 119.600 -0.100 0.000 2.080 350 M HA -0.282 4.198 4.480 0.000 0.000 0.260 350 M C 2.456 178.742 176.300 -0.023 0.000 1.068 350 M CA 1.922 57.085 55.300 -0.229 0.000 1.109 350 M CB -0.588 31.828 32.600 -0.307 0.000 1.342 350 M HN 0.450 nan 8.290 nan 0.000 0.405 351 A N 0.233 122.937 122.820 -0.193 0.000 1.883 351 A HA -0.100 4.220 4.320 0.000 0.000 0.217 351 A C 2.346 179.871 177.584 -0.099 0.000 1.186 351 A CA 2.048 53.941 52.037 -0.240 0.000 0.624 351 A CB -1.029 17.608 19.000 -0.606 0.000 0.822 351 A HN 0.526 nan 8.150 nan 0.000 0.444 352 A N -0.692 122.030 122.820 -0.163 0.000 1.933 352 A HA -0.133 4.187 4.320 0.000 0.000 0.218 352 A C 2.115 179.622 177.584 -0.128 0.000 1.175 352 A CA 2.063 54.011 52.037 -0.148 0.000 0.628 352 A CB -0.349 18.535 19.000 -0.193 0.000 0.814 352 A HN 0.525 nan 8.150 nan 0.000 0.444 353 K N -0.554 119.752 120.400 -0.156 0.000 2.167 353 K HA -0.079 4.241 4.320 0.000 0.000 0.203 353 K C 1.265 177.900 176.600 0.059 0.000 1.052 353 K CA 1.138 57.381 56.287 -0.073 0.000 0.956 353 K CB -0.018 32.446 32.500 -0.060 0.000 0.735 353 K HN 0.352 nan 8.250 nan 0.000 0.451 354 D N 0.435 120.924 120.400 0.148 0.000 2.117 354 D HA -0.145 4.495 4.640 0.000 0.000 0.197 354 D C 1.735 178.089 176.300 0.090 0.000 0.987 354 D CA 1.393 55.493 54.000 0.168 0.000 0.829 354 D CB -0.099 40.864 40.800 0.271 0.000 0.961 354 D HN 0.313 nan 8.370 nan 0.000 0.460 355 A N 1.185 124.045 122.820 0.066 0.000 1.898 355 A HA -0.013 4.307 4.320 0.000 0.000 0.216 355 A C 2.343 179.934 177.584 0.012 0.000 1.181 355 A CA 2.089 54.147 52.037 0.035 0.000 0.620 355 A CB -0.674 18.335 19.000 0.016 0.000 0.819 355 A HN 0.228 nan 8.150 nan 0.000 0.442 356 A N 0.403 123.220 122.820 -0.005 0.000 1.908 356 A HA -0.121 4.199 4.320 0.000 0.000 0.218 356 A C 2.444 180.023 177.584 -0.007 0.000 1.181 356 A CA 2.402 54.430 52.037 -0.014 0.000 0.627 356 A CB -0.951 18.029 19.000 -0.032 0.000 0.818 356 A HN 1.061 nan 8.150 nan 0.000 0.445 357 S N -1.367 114.331 115.700 -0.002 0.000 2.561 357 S HA 0.247 4.717 4.470 0.000 0.000 0.225 357 S C 0.738 175.338 174.600 -0.000 0.000 0.977 357 S CA 0.689 58.885 58.200 -0.006 0.000 0.926 357 S CB -0.676 62.516 63.200 -0.015 0.000 0.769 357 S HN 0.832 nan 8.310 nan 0.000 0.533 358 S N 0.000 115.705 115.700 0.008 0.000 2.498 358 S HA 0.000 4.470 4.470 0.000 0.000 0.327 358 S CA 0.000 58.206 58.200 0.010 0.000 1.107 358 S CB 0.000 63.202 63.200 0.003 0.000 0.593 358 S HN 0.000 nan 8.310 nan 0.000 0.517