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 1u6a_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLQESGPGL VKPSETLSLT cTVSGGSISS HYWSWIRQSP GKGLQWIGYI DATA SEQUENCE YYSGSTNYSP SLKSRVTISV ETAKNQFSLK MTAADTAVYY cARGPVPALD DATA SEQUENCE PWGQGTLVTV SSASTKGPSV FPLAPSSKST SGGTAALGcL VKDYFPEPVT DATA SEQUENCE VSWNSGALTS GVHTFPAVLQ SSGLYSLSSV VTVPSSSLGT QTYIcNVNHK DATA SEQUENCE PSNTKVDKKV EP 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.139 176.094 0.074 0.000 1.182 2 V CA 0.000 62.333 62.300 0.055 0.000 1.235 2 V CB 0.000 31.855 31.823 0.053 0.000 1.184 3 Q N 4.299 124.144 119.800 0.075 0.000 2.274 3 Q HA 0.834 5.174 4.340 -0.000 0.000 0.260 3 Q C -0.880 175.179 176.000 0.099 0.000 0.974 3 Q CA -0.371 55.483 55.803 0.086 0.000 0.876 3 Q CB 2.415 31.192 28.738 0.065 0.000 1.297 3 Q HN 0.673 nan 8.270 nan 0.000 0.446 4 L N 1.729 123.026 121.223 0.122 0.000 2.346 4 L HA 0.634 4.974 4.340 -0.000 0.000 0.276 4 L C -0.695 176.238 176.870 0.104 0.000 1.006 4 L CA -1.073 53.842 54.840 0.125 0.000 0.817 4 L CB 1.914 44.082 42.059 0.182 0.000 1.272 4 L HN 0.543 nan 8.230 nan 0.000 0.421 5 Q N 3.158 122.999 119.800 0.069 0.000 2.337 5 Q HA 0.219 4.559 4.340 -0.000 0.000 0.260 5 Q C -0.929 175.098 176.000 0.045 0.000 0.982 5 Q CA -0.532 55.308 55.803 0.062 0.000 0.734 5 Q CB 1.335 30.099 28.738 0.043 0.000 1.272 5 Q HN 0.563 nan 8.270 nan 0.000 0.461 6 E N 1.660 121.906 120.200 0.077 0.000 2.373 6 E HA 0.590 4.940 4.350 -0.000 0.000 0.263 6 E C -0.715 175.920 176.600 0.058 0.000 1.073 6 E CA -0.392 56.072 56.400 0.105 0.000 0.894 6 E CB 1.269 31.105 29.700 0.227 0.000 1.008 6 E HN 0.547 nan 8.360 nan 0.000 0.420 7 S N -0.277 115.443 115.700 0.034 0.000 2.556 7 S HA 0.848 5.318 4.470 -0.000 0.000 0.271 7 S C -0.204 174.362 174.600 -0.055 0.000 1.135 7 S CA -0.188 58.003 58.200 -0.016 0.000 0.858 7 S CB 1.938 65.125 63.200 -0.022 0.000 1.114 7 S HN 1.162 nan 8.310 nan 0.000 0.468 8 G N 0.932 109.684 108.800 -0.081 0.000 2.352 8 G HA2 0.447 4.407 3.960 -0.000 0.000 0.302 8 G HA3 0.447 4.407 3.960 -0.000 0.000 0.302 8 G C -3.387 171.439 174.900 -0.123 0.000 1.370 8 G CA -0.514 44.515 45.100 -0.118 0.000 0.918 8 G HN 0.799 nan 8.290 nan 0.000 0.610 9 P HA 0.341 nan 4.420 nan 0.000 0.269 9 P C 0.793 178.007 177.300 -0.142 0.000 1.215 9 P CA 0.620 63.645 63.100 -0.126 0.000 0.780 9 P CB 1.343 32.974 31.700 -0.116 0.000 0.898 10 G N 0.542 109.262 108.800 -0.133 0.000 3.020 10 G HA2 0.233 4.192 3.960 -0.000 0.000 0.217 10 G HA3 0.233 4.192 3.960 -0.000 0.000 0.217 10 G C -0.166 174.659 174.900 -0.125 0.000 1.144 10 G CA 0.153 45.170 45.100 -0.138 0.000 0.760 10 G HN 0.441 nan 8.290 nan 0.000 0.548 11 L N 1.321 122.482 121.223 -0.102 0.000 2.385 11 L HA 0.759 5.099 4.340 -0.000 0.000 0.273 11 L C -1.205 175.635 176.870 -0.049 0.000 0.990 11 L CA -1.232 53.572 54.840 -0.061 0.000 0.821 11 L CB 2.327 44.374 42.059 -0.021 0.000 1.279 11 L HN -0.155 nan 8.230 nan 0.000 0.412 12 V N 4.641 124.535 119.914 -0.033 0.000 2.623 12 V HA 0.443 4.563 4.120 -0.000 0.000 0.304 12 V C -0.166 175.926 176.094 -0.002 0.000 1.054 12 V CA -1.070 61.207 62.300 -0.038 0.000 0.882 12 V CB 1.896 33.672 31.823 -0.078 0.000 1.002 12 V HN 0.669 nan 8.190 nan 0.000 0.424 13 K N 4.202 124.603 120.400 0.002 0.000 2.355 13 K HA 0.297 4.617 4.320 -0.000 0.000 0.270 13 K C -2.506 174.098 176.600 0.006 0.000 1.003 13 K CA -1.301 54.996 56.287 0.016 0.000 0.957 13 K CB 0.454 32.960 32.500 0.010 0.000 0.939 13 K HN 0.374 nan 8.250 nan 0.000 0.482 14 P HA -0.124 nan 4.420 nan 0.000 0.266 14 P C 0.038 177.337 177.300 -0.001 0.000 1.195 14 P CA 0.680 63.786 63.100 0.010 0.000 0.768 14 P CB 0.717 32.428 31.700 0.017 0.000 0.838 15 S N -0.465 115.231 115.700 -0.007 0.000 2.929 15 S HA -0.249 4.221 4.470 -0.000 0.000 0.271 15 S C 0.333 174.920 174.600 -0.023 0.000 1.295 15 S CA 1.199 59.391 58.200 -0.013 0.000 1.277 15 S CB -2.266 60.929 63.200 -0.009 0.000 1.557 15 S HN 0.558 nan 8.310 nan 0.000 0.666 16 E N 0.915 121.098 120.200 -0.028 0.000 2.602 16 E HA 0.559 4.909 4.350 -0.000 0.000 0.255 16 E C -0.190 176.375 176.600 -0.059 0.000 1.268 16 E CA -0.121 56.255 56.400 -0.040 0.000 1.007 16 E CB 0.570 30.247 29.700 -0.039 0.000 1.208 16 E HN 0.368 nan 8.360 nan 0.000 0.584 17 T N 1.367 115.878 114.554 -0.073 0.000 2.794 17 T HA 0.321 4.671 4.350 -0.000 0.000 0.280 17 T C -0.767 173.854 174.700 -0.133 0.000 0.987 17 T CA -0.628 61.413 62.100 -0.099 0.000 0.993 17 T CB 0.650 69.463 68.868 -0.092 0.000 0.939 17 T HN 0.156 nan 8.240 nan 0.000 0.449 18 L N 3.173 124.289 121.223 -0.179 0.000 2.350 18 L HA 0.669 5.009 4.340 -0.000 0.000 0.275 18 L C -0.421 176.282 176.870 -0.279 0.000 1.099 18 L CA 0.294 54.984 54.840 -0.249 0.000 0.808 18 L CB 1.153 43.008 42.059 -0.341 0.000 1.149 18 L HN 0.555 nan 8.230 nan 0.000 0.442 19 S N 6.111 121.642 115.700 -0.281 0.000 2.779 19 S HA 0.679 5.149 4.470 -0.000 0.000 0.293 19 S C -0.862 173.551 174.600 -0.311 0.000 1.150 19 S CA -0.514 57.518 58.200 -0.279 0.000 1.057 19 S CB 0.794 63.881 63.200 -0.188 0.000 1.021 19 S HN 0.553 nan 8.310 nan 0.000 0.485 20 L N 2.215 123.181 121.223 -0.429 0.000 2.386 20 L HA 0.726 5.066 4.340 -0.000 0.000 0.271 20 L C -0.007 176.686 176.870 -0.295 0.000 0.993 20 L CA -0.537 54.061 54.840 -0.403 0.000 0.819 20 L CB 2.286 43.985 42.059 -0.599 0.000 1.294 20 L HN 0.527 nan 8.230 nan 0.000 0.414 21 T N 1.198 115.707 114.554 -0.075 0.000 2.841 21 T HA 0.402 4.752 4.350 -0.000 0.000 0.283 21 T C -1.148 173.585 174.700 0.055 0.000 1.000 21 T CA -0.339 61.767 62.100 0.011 0.000 0.977 21 T CB 1.323 70.169 68.868 -0.036 0.000 0.979 21 T HN 0.674 nan 8.240 nan 0.000 0.446 22 c N 4.502 123.032 118.600 -0.116 0.000 2.303 22 c HA 0.780 5.350 4.570 -0.000 0.000 0.326 22 c C 0.220 174.227 174.090 -0.137 0.000 1.285 22 c CA -0.178 56.006 56.329 -0.241 0.000 1.675 22 c CB -0.167 41.850 42.510 -0.822 0.000 2.289 22 c HN 0.969 nan 8.230 nan 0.000 0.512 23 T N 5.556 120.079 114.554 -0.052 0.000 2.758 23 T HA 0.427 4.777 4.350 -0.000 0.000 0.285 23 T C -0.243 174.443 174.700 -0.024 0.000 0.981 23 T CA -0.249 61.830 62.100 -0.035 0.000 0.965 23 T CB 1.159 70.014 68.868 -0.020 0.000 0.927 23 T HN 0.561 nan 8.240 nan 0.000 0.448 24 V N 3.514 123.391 119.914 -0.062 0.000 2.509 24 V HA 0.545 4.665 4.120 -0.000 0.000 0.284 24 V C 0.169 176.254 176.094 -0.015 0.000 1.047 24 V CA -0.396 61.875 62.300 -0.049 0.000 0.952 24 V CB 1.686 33.410 31.823 -0.165 0.000 0.988 24 V HN 0.970 nan 8.190 nan 0.000 0.469 25 S N 2.110 117.822 115.700 0.019 0.000 2.538 25 S HA 0.706 5.175 4.470 -0.000 0.000 0.288 25 S C 0.785 175.405 174.600 0.032 0.000 1.108 25 S CA 0.140 58.352 58.200 0.020 0.000 0.971 25 S CB 1.638 64.851 63.200 0.021 0.000 1.041 25 S HN 1.448 nan 8.310 nan 0.000 0.483 26 G N 1.391 110.207 108.800 0.027 0.000 2.205 26 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.261 26 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.261 26 G C 0.321 175.244 174.900 0.038 0.000 0.980 26 G CA 0.171 45.289 45.100 0.030 0.000 0.632 26 G HN 1.218 nan 8.290 nan 0.000 0.533 27 G N -1.362 107.468 108.800 0.049 0.000 2.866 27 G HA2 0.780 4.740 3.960 -0.000 0.000 0.289 27 G HA3 0.780 4.740 3.960 -0.000 0.000 0.289 27 G C -0.817 174.130 174.900 0.078 0.000 1.396 27 G CA 0.662 45.805 45.100 0.072 0.000 0.848 27 G HN 1.300 nan 8.290 nan 0.000 0.515 28 S N -1.083 114.698 115.700 0.134 0.000 2.526 28 S HA 0.467 4.937 4.470 -0.000 0.000 0.293 28 S C 1.087 175.826 174.600 0.231 0.000 1.092 28 S CA -0.817 57.452 58.200 0.115 0.000 0.980 28 S CB 1.184 64.428 63.200 0.074 0.000 1.048 28 S HN 0.366 nan 8.310 nan 0.000 0.483 29 I N 2.747 123.355 120.570 0.063 0.000 2.252 29 I HA -0.044 4.126 4.170 -0.000 0.000 0.245 29 I C 1.545 177.824 176.117 0.270 0.000 1.102 29 I CA 0.952 62.282 61.300 0.050 0.000 1.385 29 I CB -1.684 36.176 38.000 -0.234 0.000 1.064 29 I HN 0.819 nan 8.210 nan 0.000 0.414 30 S N 0.529 116.250 115.700 0.036 0.000 2.558 30 S HA 0.106 4.576 4.470 -0.000 0.000 0.288 30 S C 1.046 175.289 174.600 -0.595 0.000 1.318 30 S CA 0.334 58.336 58.200 -0.331 0.000 1.056 30 S CB 1.547 64.577 63.200 -0.283 0.000 0.853 30 S HN 0.389 nan 8.310 nan 0.000 0.505 31 S N 0.718 115.592 115.700 -1.377 0.000 1.762 31 S HA -0.153 4.317 4.470 -0.000 0.000 0.244 31 S C 0.218 174.439 174.600 -0.632 0.000 0.965 31 S CA 1.055 58.668 58.200 -0.979 0.000 1.348 31 S CB -1.622 61.124 63.200 -0.756 0.000 1.653 31 S HN 0.972 nan 8.310 nan 0.000 0.536 32 H N -1.085 117.885 119.070 -0.166 0.000 2.615 32 H HA 0.561 5.117 4.556 -0.000 0.000 0.346 32 H C -0.515 174.644 175.328 -0.281 0.000 1.200 32 H CA -0.120 55.818 56.048 -0.184 0.000 1.264 32 H CB 0.500 30.015 29.762 -0.411 0.000 1.699 32 H HN 0.247 nan 8.280 nan 0.000 0.567 33 Y N -0.440 119.692 120.300 -0.279 0.000 2.352 33 Y HA 0.162 4.712 4.550 -0.000 0.000 0.326 33 Y C -0.509 174.894 175.900 -0.827 0.000 1.166 33 Y CA -0.283 57.633 58.100 -0.308 0.000 1.182 33 Y CB 1.164 39.359 38.460 -0.442 0.000 1.216 33 Y HN 0.429 nan 8.280 nan 0.000 0.474 34 W N 0.979 122.253 121.300 -0.042 0.000 2.781 34 W HA 0.621 5.281 4.660 -0.000 0.000 0.333 34 W C -0.791 175.676 176.519 -0.086 0.000 1.047 34 W CA -0.515 56.592 57.345 -0.397 0.000 1.236 34 W CB 1.856 30.539 29.460 -1.295 0.000 1.394 34 W HN 0.271 nan 8.180 nan 0.000 0.466 35 S N 1.125 116.916 115.700 0.152 0.000 2.681 35 S HA 0.604 5.074 4.470 -0.000 0.000 0.299 35 S C -1.446 173.238 174.600 0.140 0.000 1.113 35 S CA -0.616 57.773 58.200 0.315 0.000 1.013 35 S CB 1.308 64.779 63.200 0.453 0.000 1.076 35 S HN 0.422 nan 8.310 nan 0.000 0.534 36 W N 1.049 122.513 121.300 0.273 0.000 2.702 36 W HA 0.730 5.390 4.660 0.000 0.000 0.331 36 W C -0.658 175.919 176.519 0.097 0.000 1.049 36 W CA -0.441 57.026 57.345 0.202 0.000 1.230 36 W CB 1.005 30.549 29.460 0.140 0.000 1.408 36 W HN 0.369 nan 8.180 nan 0.000 0.492 37 I N 2.911 123.750 120.570 0.448 0.000 2.894 37 I HA 0.570 4.740 4.170 -0.000 0.000 0.302 37 I C -0.580 175.714 176.117 0.295 0.000 1.188 37 I CA -1.516 59.989 61.300 0.342 0.000 1.014 37 I CB 2.595 40.831 38.000 0.393 0.000 1.242 37 I HN 0.426 nan 8.210 nan 0.000 0.430 38 R N 3.035 123.595 120.500 0.100 0.000 2.740 38 R HA 0.690 5.030 4.340 -0.000 0.000 0.273 38 R C -1.541 174.762 176.300 0.006 0.000 0.998 38 R CA -0.952 55.029 56.100 -0.197 0.000 0.900 38 R CB 2.274 32.038 30.300 -0.893 0.000 1.223 38 R HN 0.623 nan 8.270 nan 0.000 0.466 39 Q N 2.005 121.812 119.800 0.012 0.000 2.290 39 Q HA 0.304 4.644 4.340 -0.000 0.000 0.269 39 Q C -1.286 174.729 176.000 0.025 0.000 1.016 39 Q CA -0.518 55.343 55.803 0.097 0.000 0.754 39 Q CB 2.475 31.372 28.738 0.265 0.000 1.247 39 Q HN 0.727 nan 8.270 nan 0.000 0.451 40 S N 4.251 119.963 115.700 0.020 0.000 2.576 40 S HA 0.322 4.792 4.470 -0.000 0.000 0.276 40 S C -2.378 172.246 174.600 0.040 0.000 1.339 40 S CA -0.915 57.298 58.200 0.021 0.000 1.039 40 S CB 0.583 63.798 63.200 0.026 0.000 0.902 40 S HN 0.523 nan 8.310 nan 0.000 0.516 41 P HA 0.067 nan 4.420 nan 0.000 0.260 41 P C 0.645 177.973 177.300 0.047 0.000 1.172 41 P CA 0.985 64.112 63.100 0.045 0.000 0.760 41 P CB 0.006 31.733 31.700 0.045 0.000 0.773 42 G N 1.909 110.738 108.800 0.048 0.000 2.233 42 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.270 42 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.270 42 G C 0.167 175.092 174.900 0.041 0.000 1.011 42 G CA 0.443 45.569 45.100 0.044 0.000 0.762 42 G HN 0.549 nan 8.290 nan 0.000 0.511 43 K N -1.131 119.296 120.400 0.045 0.000 2.197 43 K HA 0.658 4.978 4.320 -0.000 0.000 0.247 43 K C 0.903 177.532 176.600 0.049 0.000 1.077 43 K CA -0.576 55.737 56.287 0.043 0.000 0.882 43 K CB 0.923 33.448 32.500 0.042 0.000 1.396 43 K HN 0.228 nan 8.250 nan 0.000 0.482 44 G N 0.490 109.320 108.800 0.049 0.000 2.616 44 G HA2 0.394 4.354 3.960 -0.000 0.000 0.268 44 G HA3 0.394 4.354 3.960 -0.000 0.000 0.268 44 G C -0.466 174.482 174.900 0.081 0.000 1.213 44 G CA -0.664 44.470 45.100 0.058 0.000 0.926 44 G HN 0.280 nan 8.290 nan 0.000 0.523 45 L N 0.012 121.294 121.223 0.098 0.000 2.326 45 L HA 0.362 4.702 4.340 -0.000 0.000 0.278 45 L C 0.467 177.435 176.870 0.163 0.000 1.092 45 L CA -0.156 54.774 54.840 0.150 0.000 0.810 45 L CB 1.272 43.437 42.059 0.177 0.000 1.153 45 L HN 0.481 nan 8.230 nan 0.000 0.439 46 Q N 3.100 123.003 119.800 0.172 0.000 2.309 46 Q HA 0.159 4.499 4.340 -0.000 0.000 0.270 46 Q C -1.381 174.763 176.000 0.241 0.000 1.023 46 Q CA -0.815 55.095 55.803 0.179 0.000 0.758 46 Q CB 1.389 30.188 28.738 0.101 0.000 1.247 46 Q HN 0.607 nan 8.270 nan 0.000 0.455 47 W N 6.518 127.890 121.300 0.119 0.000 2.251 47 W HA 0.176 4.836 4.660 -0.000 0.000 0.327 47 W C -0.351 176.253 176.519 0.142 0.000 1.361 47 W CA 0.115 57.544 57.345 0.139 0.000 1.234 47 W CB 0.470 30.004 29.460 0.122 0.000 1.212 47 W HN 0.775 nan 8.180 nan 0.000 0.557 48 I N 4.479 124.777 120.570 -0.455 0.000 2.556 48 I HA 0.335 4.505 4.170 -0.000 0.000 0.251 48 I C 1.418 176.974 176.117 -0.936 0.000 1.105 48 I CA 0.934 61.956 61.300 -0.462 0.000 1.436 48 I CB -0.487 37.432 38.000 -0.135 0.000 1.139 48 I HN 0.601 nan 8.210 nan 0.000 0.438 49 G N -0.462 107.535 108.800 -1.338 0.000 2.320 49 G HA2 0.310 4.270 3.960 -0.000 0.000 0.297 49 G HA3 0.310 4.270 3.960 -0.000 0.000 0.297 49 G C -1.937 172.945 174.900 -0.031 0.000 1.344 49 G CA -0.474 44.000 45.100 -1.044 0.000 0.851 49 G HN 0.080 nan 8.290 nan 0.000 0.567 50 Y N -1.227 119.313 120.300 0.399 0.000 2.705 50 Y HA 0.905 5.455 4.550 0.000 0.000 0.332 50 Y C -0.892 175.287 175.900 0.464 0.000 1.157 50 Y CA -2.410 55.981 58.100 0.485 0.000 1.091 50 Y CB 1.632 40.422 38.460 0.549 0.000 1.301 50 Y HN 0.902 nan 8.280 nan 0.000 0.488 51 I N 1.602 122.695 120.570 0.871 0.000 2.644 51 I HA 0.368 4.538 4.170 -0.000 0.000 0.291 51 I C -2.051 174.388 176.117 0.535 0.000 1.180 51 I CA -0.962 60.733 61.300 0.658 0.000 1.040 51 I CB 1.712 40.000 38.000 0.480 0.000 1.255 51 I HN 0.759 nan 8.210 nan 0.000 0.422 52 Y N 7.679 128.106 120.300 0.213 0.000 2.308 52 Y HA 0.172 4.722 4.550 -0.000 0.000 0.329 52 Y C 0.759 176.642 175.900 -0.027 0.000 1.111 52 Y CA -0.726 57.251 58.100 -0.205 0.000 1.179 52 Y CB 0.789 39.028 38.460 -0.369 0.000 1.201 52 Y HN 0.643 nan 8.280 nan 0.000 0.483 53 Y N 1.973 122.008 120.300 -0.443 0.000 2.133 53 Y HA -0.326 4.224 4.550 0.000 0.000 0.279 53 Y C 1.968 177.694 175.900 -0.289 0.000 1.209 53 Y CA 1.907 59.821 58.100 -0.310 0.000 1.152 53 Y CB -1.047 37.208 38.460 -0.342 0.000 0.961 53 Y HN 0.503 nan 8.280 nan 0.000 0.512 54 S N -0.467 114.276 115.700 -1.596 0.000 2.547 54 S HA 0.232 4.701 4.470 -0.000 0.000 0.235 54 S C 1.724 176.091 174.600 -0.388 0.000 0.980 54 S CA 0.737 58.281 58.200 -1.093 0.000 0.941 54 S CB -0.424 62.200 63.200 -0.961 0.000 0.763 54 S HN 1.236 nan 8.310 nan 0.000 0.532 55 G N 0.344 109.023 108.800 -0.202 0.000 2.391 55 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.204 55 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.204 55 G C 0.181 175.126 174.900 0.075 0.000 1.012 55 G CA -0.027 45.055 45.100 -0.030 0.000 0.651 55 G HN 0.816 nan 8.290 nan 0.000 0.494 56 S N 1.941 117.716 115.700 0.125 0.000 2.546 56 S HA 0.507 4.977 4.470 -0.000 0.000 0.290 56 S C 0.730 175.488 174.600 0.263 0.000 1.290 56 S CA 1.464 59.776 58.200 0.187 0.000 1.069 56 S CB 0.259 63.610 63.200 0.251 0.000 0.846 56 S HN 1.471 nan 8.310 nan 0.000 0.495 57 T N 2.095 116.722 114.554 0.121 0.000 2.907 57 T HA 0.670 5.020 4.350 -0.000 0.000 0.290 57 T C -0.912 173.615 174.700 -0.287 0.000 1.066 57 T CA -1.088 61.024 62.100 0.021 0.000 1.012 57 T CB 1.553 70.373 68.868 -0.081 0.000 1.184 57 T HN 0.582 nan 8.240 nan 0.000 0.522 58 N N 0.168 118.536 118.700 -0.553 0.000 2.578 58 N HA 0.380 5.120 4.740 -0.000 0.000 0.282 58 N C -2.165 173.130 175.510 -0.358 0.000 1.119 58 N CA -0.589 52.112 53.050 -0.582 0.000 0.948 58 N CB 0.859 38.938 38.487 -0.679 0.000 1.546 58 N HN 0.629 nan 8.380 nan 0.000 0.525 59 Y N 0.344 120.557 120.300 -0.145 0.000 2.534 59 Y HA 0.550 5.100 4.550 -0.000 0.000 0.329 59 Y C 1.055 176.887 175.900 -0.114 0.000 1.154 59 Y CA -1.462 56.507 58.100 -0.219 0.000 1.192 59 Y CB 1.063 39.440 38.460 -0.138 0.000 1.275 59 Y HN 0.519 nan 8.280 nan 0.000 0.491 60 S N 0.930 116.609 115.700 -0.036 0.000 2.585 60 S HA 0.224 4.694 4.470 -0.000 0.000 0.273 60 S C -2.128 172.545 174.600 0.122 0.000 1.339 60 S CA -0.866 57.420 58.200 0.144 0.000 1.028 60 S CB 1.399 64.667 63.200 0.113 0.000 0.906 60 S HN 0.416 nan 8.310 nan 0.000 0.528 61 P HA -0.139 nan 4.420 nan 0.000 0.211 61 P C 1.996 179.337 177.300 0.070 0.000 1.179 61 P CA 2.001 65.157 63.100 0.094 0.000 0.910 61 P CB -0.309 31.444 31.700 0.089 0.000 0.785 62 S N -1.021 114.719 115.700 0.067 0.000 2.423 62 S HA -0.186 4.284 4.470 -0.000 0.000 0.238 62 S C 1.821 176.438 174.600 0.028 0.000 1.028 62 S CA 1.521 59.750 58.200 0.047 0.000 1.000 62 S CB -1.550 61.681 63.200 0.052 0.000 0.797 62 S HN 0.072 nan 8.310 nan 0.000 0.487 63 L N 0.453 121.686 121.223 0.017 0.000 2.388 63 L HA 0.265 4.605 4.340 -0.000 0.000 0.209 63 L C 2.459 179.314 176.870 -0.026 0.000 1.061 63 L CA 0.483 55.312 54.840 -0.020 0.000 0.834 63 L CB -0.443 41.580 42.059 -0.060 0.000 1.029 63 L HN 0.208 nan 8.230 nan 0.000 0.473 64 K N 0.971 121.382 120.400 0.020 0.000 2.195 64 K HA -0.379 3.941 4.320 -0.000 0.000 0.216 64 K C 2.073 178.710 176.600 0.062 0.000 1.039 64 K CA 2.428 58.773 56.287 0.096 0.000 0.940 64 K CB -0.319 32.273 32.500 0.154 0.000 0.778 64 K HN 0.402 nan 8.250 nan 0.000 0.475 65 S N -0.005 115.715 115.700 0.033 0.000 2.500 65 S HA -0.142 4.328 4.470 -0.000 0.000 0.239 65 S C 1.401 175.996 174.600 -0.007 0.000 0.989 65 S CA 1.168 59.381 58.200 0.022 0.000 0.951 65 S CB -0.308 62.902 63.200 0.017 0.000 0.759 65 S HN 0.635 nan 8.310 nan 0.000 0.523 66 R N -0.652 119.822 120.500 -0.043 0.000 2.539 66 R HA 0.432 4.772 4.340 -0.000 0.000 0.342 66 R C -0.616 175.601 176.300 -0.139 0.000 0.941 66 R CA -0.315 55.743 56.100 -0.071 0.000 1.146 66 R CB 0.162 30.428 30.300 -0.057 0.000 1.541 66 R HN 0.245 nan 8.270 nan 0.000 0.525 67 V N 1.352 121.134 119.914 -0.221 0.000 2.785 67 V HA 0.473 4.593 4.120 -0.000 0.000 0.300 67 V C -0.055 175.738 176.094 -0.502 0.000 1.062 67 V CA -0.156 61.893 62.300 -0.420 0.000 1.029 67 V CB 1.710 33.146 31.823 -0.645 0.000 1.024 67 V HN 0.259 nan 8.190 nan 0.000 0.477 68 T N 4.069 118.339 114.554 -0.474 0.000 3.842 68 T HA 0.434 4.784 4.350 -0.000 0.000 0.336 68 T C -0.708 173.923 174.700 -0.114 0.000 0.900 68 T CA -0.202 61.759 62.100 -0.231 0.000 1.022 68 T CB 0.401 69.220 68.868 -0.082 0.000 1.068 68 T HN 0.397 nan 8.240 nan 0.000 0.464 69 I N 2.617 123.238 120.570 0.084 0.000 2.336 69 I HA 0.510 4.680 4.170 -0.000 0.000 0.292 69 I C 0.395 176.697 176.117 0.307 0.000 0.991 69 I CA -0.415 61.049 61.300 0.274 0.000 1.227 69 I CB 1.455 39.762 38.000 0.512 0.000 1.366 69 I HN 0.472 nan 8.210 nan 0.000 0.466 70 S N 4.937 120.798 115.700 0.269 0.000 2.607 70 S HA 0.675 5.145 4.470 -0.000 0.000 0.303 70 S C -0.695 174.069 174.600 0.274 0.000 1.086 70 S CA -0.683 57.647 58.200 0.216 0.000 0.995 70 S CB 2.784 66.059 63.200 0.124 0.000 1.084 70 S HN 0.420 nan 8.310 nan 0.000 0.507 71 V N 1.000 121.030 119.914 0.195 0.000 2.823 71 V HA 0.737 4.857 4.120 -0.000 0.000 0.312 71 V C -1.504 174.646 176.094 0.093 0.000 1.072 71 V CA -0.605 61.799 62.300 0.173 0.000 0.937 71 V CB 2.198 34.099 31.823 0.131 0.000 1.013 71 V HN 0.924 nan 8.190 nan 0.000 0.430 72 E N 2.323 122.563 120.200 0.066 0.000 3.386 72 E HA 0.355 4.705 4.350 -0.000 0.000 0.236 72 E C 0.655 177.261 176.600 0.009 0.000 1.227 72 E CA 0.071 56.490 56.400 0.032 0.000 0.970 72 E CB 0.681 30.397 29.700 0.027 0.000 1.343 72 E HN 0.775 nan 8.360 nan 0.000 0.397 73 T N 0.260 114.820 114.554 0.010 0.000 2.869 73 T HA -0.207 4.143 4.350 -0.000 0.000 0.270 73 T C 1.518 176.218 174.700 0.001 0.000 1.082 73 T CA 1.414 63.518 62.100 0.006 0.000 1.123 73 T CB 0.020 68.913 68.868 0.041 0.000 0.856 73 T HN 0.408 nan 8.240 nan 0.000 0.499 74 A N 0.947 123.768 122.820 0.002 0.000 2.169 74 A HA 0.087 4.407 4.320 -0.000 0.000 0.212 74 A C 2.039 179.619 177.584 -0.006 0.000 1.153 74 A CA 0.646 52.682 52.037 -0.000 0.000 0.756 74 A CB -0.015 18.986 19.000 0.001 0.000 0.813 74 A HN 0.460 nan 8.150 nan 0.000 0.471 75 K N -1.840 118.553 120.400 -0.010 0.000 2.412 75 K HA 0.136 4.456 4.320 -0.000 0.000 0.202 75 K C -0.005 176.579 176.600 -0.027 0.000 1.102 75 K CA 0.180 56.458 56.287 -0.015 0.000 1.027 75 K CB 0.474 32.967 32.500 -0.011 0.000 0.931 75 K HN 0.259 nan 8.250 nan 0.000 0.557 76 N N 2.298 120.974 118.700 -0.040 0.000 2.816 76 N HA -0.145 4.595 4.740 -0.000 0.000 0.247 76 N C -1.411 174.040 175.510 -0.098 0.000 1.100 76 N CA 0.756 53.758 53.050 -0.079 0.000 0.687 76 N CB -0.875 37.575 38.487 -0.061 0.000 1.003 76 N HN 0.350 nan 8.380 nan 0.000 0.554 77 Q N -0.351 119.416 119.800 -0.055 0.000 2.484 77 Q HA 0.745 5.085 4.340 -0.000 0.000 0.285 77 Q C -0.640 175.430 176.000 0.117 0.000 1.097 77 Q CA -0.969 54.833 55.803 -0.001 0.000 0.802 77 Q CB 1.931 30.665 28.738 -0.008 0.000 1.444 77 Q HN 0.295 nan 8.270 nan 0.000 0.429 78 F N -2.240 117.662 119.950 -0.079 0.000 2.596 78 F HA 0.786 5.313 4.527 -0.000 0.000 0.311 78 F C -1.121 174.852 175.800 0.287 0.000 1.116 78 F CA -0.705 57.325 58.000 0.049 0.000 0.957 78 F CB 1.718 40.705 39.000 -0.021 0.000 1.250 78 F HN 0.359 nan 8.300 nan 0.000 0.444 79 S N 2.620 118.474 115.700 0.257 0.000 2.689 79 S HA 0.836 5.306 4.470 -0.000 0.000 0.306 79 S C -1.569 173.072 174.600 0.069 0.000 1.104 79 S CA -0.750 57.527 58.200 0.128 0.000 0.973 79 S CB 2.046 65.243 63.200 -0.004 0.000 1.121 79 S HN 0.820 nan 8.310 nan 0.000 0.523 80 L N 1.147 122.098 121.223 -0.454 0.000 2.371 80 L HA 0.731 5.071 4.340 -0.000 0.000 0.262 80 L C -1.481 175.100 176.870 -0.482 0.000 1.006 80 L CA -0.209 54.217 54.840 -0.690 0.000 0.818 80 L CB 1.538 42.600 42.059 -1.661 0.000 1.354 80 L HN 0.622 nan 8.230 nan 0.000 0.415 81 K N 4.982 125.164 120.400 -0.365 0.000 2.523 81 K HA 0.817 5.137 4.320 -0.000 0.000 0.257 81 K C -1.662 174.784 176.600 -0.256 0.000 0.932 81 K CA -0.827 55.293 56.287 -0.279 0.000 0.812 81 K CB 2.229 34.618 32.500 -0.185 0.000 1.326 81 K HN 0.553 nan 8.250 nan 0.000 0.433 82 M N 1.309 120.889 119.600 -0.033 0.000 2.569 82 M HA 0.161 4.641 4.480 -0.000 0.000 0.287 82 M C -0.861 175.438 176.300 -0.003 0.000 1.130 82 M CA -0.621 54.666 55.300 -0.022 0.000 0.885 82 M CB 1.701 34.277 32.600 -0.040 0.000 1.759 82 M HN 0.877 nan 8.290 nan 0.000 0.515 83 T N -1.900 112.661 114.554 0.013 0.000 2.838 83 T HA 0.826 5.176 4.350 -0.000 0.000 0.292 83 T C 0.886 175.607 174.700 0.036 0.000 1.113 83 T CA -0.016 62.097 62.100 0.022 0.000 1.008 83 T CB 1.806 70.686 68.868 0.020 0.000 1.259 83 T HN 0.725 nan 8.240 nan 0.000 0.520 84 A N 0.423 123.268 122.820 0.042 0.000 1.978 84 A HA 0.206 4.526 4.320 -0.000 0.000 0.220 84 A C 2.503 180.120 177.584 0.055 0.000 1.170 84 A CA 2.090 54.160 52.037 0.055 0.000 0.636 84 A CB -1.541 17.494 19.000 0.058 0.000 0.810 84 A HN 1.411 nan 8.150 nan 0.000 0.448 85 A N -0.298 122.549 122.820 0.046 0.000 2.070 85 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 85 A C 1.366 178.982 177.584 0.054 0.000 1.159 85 A CA 1.534 53.598 52.037 0.045 0.000 0.656 85 A CB -0.343 18.678 19.000 0.036 0.000 0.800 85 A HN 0.476 nan 8.150 nan 0.000 0.453 86 D N -0.143 120.296 120.400 0.066 0.000 2.328 86 D HA 0.036 4.676 4.640 -0.000 0.000 0.226 86 D C -0.125 176.271 176.300 0.159 0.000 1.066 86 D CA 0.382 54.447 54.000 0.108 0.000 0.861 86 D CB -0.077 40.781 40.800 0.097 0.000 0.912 86 D HN 0.167 nan 8.370 nan 0.000 0.521 87 T N 1.338 115.958 114.554 0.109 0.000 2.799 87 T HA 0.479 4.829 4.350 -0.000 0.000 0.296 87 T C 0.162 174.927 174.700 0.107 0.000 0.947 87 T CA -0.048 62.121 62.100 0.115 0.000 1.141 87 T CB 0.999 69.913 68.868 0.078 0.000 0.891 87 T HN 0.158 nan 8.240 nan 0.000 0.533 88 A N 3.222 126.141 122.820 0.165 0.000 2.483 88 A HA 0.614 4.934 4.320 -0.000 0.000 0.294 88 A C -1.343 176.291 177.584 0.083 0.000 1.077 88 A CA -0.703 51.356 52.037 0.038 0.000 0.633 88 A CB 0.782 19.680 19.000 -0.170 0.000 1.318 88 A HN 0.534 nan 8.150 nan 0.000 0.455 89 V N 1.454 121.334 119.914 -0.056 0.000 2.364 89 V HA 0.413 4.533 4.120 -0.000 0.000 0.272 89 V C -1.254 174.693 176.094 -0.246 0.000 1.036 89 V CA -0.037 62.187 62.300 -0.127 0.000 0.880 89 V CB 0.352 32.022 31.823 -0.255 0.000 0.991 89 V HN 0.608 nan 8.190 nan 0.000 0.460 90 Y N 5.213 125.389 120.300 -0.206 0.000 2.326 90 Y HA 0.564 5.113 4.550 -0.000 0.000 0.337 90 Y C -0.100 175.798 175.900 -0.003 0.000 1.023 90 Y CA -0.732 57.355 58.100 -0.021 0.000 1.143 90 Y CB 0.709 39.185 38.460 0.026 0.000 1.183 90 Y HN 0.526 nan 8.280 nan 0.000 0.485 91 Y N 1.426 121.984 120.300 0.430 0.000 2.528 91 Y HA 0.622 5.172 4.550 -0.000 0.000 0.335 91 Y C 0.095 176.163 175.900 0.279 0.000 1.093 91 Y CA -1.333 56.997 58.100 0.383 0.000 1.134 91 Y CB 1.365 40.107 38.460 0.469 0.000 1.253 91 Y HN 0.641 nan 8.280 nan 0.000 0.478 92 c N 0.440 119.173 118.600 0.221 0.000 2.456 92 c HA 1.030 5.600 4.570 -0.000 0.000 0.325 92 c C -0.263 173.800 174.090 -0.044 0.000 1.217 92 c CA -0.903 55.316 56.329 -0.184 0.000 1.687 92 c CB 0.336 42.462 42.510 -0.640 0.000 2.270 92 c HN 1.032 nan 8.230 nan 0.000 0.499 93 A N 2.437 125.175 122.820 -0.138 0.000 2.594 93 A HA 0.835 5.155 4.320 -0.000 0.000 0.295 93 A C -0.834 176.607 177.584 -0.238 0.000 1.071 93 A CA -0.670 51.160 52.037 -0.343 0.000 0.685 93 A CB 1.175 19.504 19.000 -1.118 0.000 1.285 93 A HN 1.028 nan 8.150 nan 0.000 0.405 94 R N 0.528 120.818 120.500 -0.350 0.000 2.390 94 R HA 0.537 4.877 4.340 -0.000 0.000 0.291 94 R C 0.655 176.636 176.300 -0.531 0.000 1.070 94 R CA 1.444 57.111 56.100 -0.723 0.000 1.014 94 R CB 0.700 30.447 30.300 -0.923 0.000 1.007 94 R HN 2.187 nan 8.270 nan 0.000 0.466 95 G N 4.158 112.653 108.800 -0.508 0.000 2.352 95 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.324 95 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.324 95 G C -2.482 172.295 174.900 -0.205 0.000 1.249 95 G CA -0.355 44.555 45.100 -0.317 0.000 1.053 95 G HN 0.490 nan 8.290 nan 0.000 0.492 96 P HA 0.271 nan 4.420 nan 0.000 0.255 96 P C 0.489 177.580 177.300 -0.348 0.000 1.248 96 P CA 0.247 63.183 63.100 -0.273 0.000 0.807 96 P CB 0.363 31.907 31.700 -0.260 0.000 1.150 97 V N 4.251 123.830 119.914 -0.558 0.000 2.530 97 V HA 0.199 4.319 4.120 -0.000 0.000 0.282 97 V C -1.779 174.131 176.094 -0.306 0.000 1.048 97 V CA -1.748 60.156 62.300 -0.660 0.000 0.997 97 V CB 0.685 31.565 31.823 -1.572 0.000 0.987 97 V HN 0.094 nan 8.190 nan 0.000 0.477 98 P HA 0.157 nan 4.420 nan 0.000 0.274 98 P C 0.255 177.576 177.300 0.035 0.000 1.231 98 P CA -0.346 62.721 63.100 -0.055 0.000 0.790 98 P CB 1.128 32.786 31.700 -0.071 0.000 0.951 99 A N 2.911 125.763 122.820 0.052 0.000 2.248 99 A HA -0.003 4.317 4.320 -0.000 0.000 0.210 99 A C 1.051 178.627 177.584 -0.013 0.000 1.174 99 A CA 0.521 52.542 52.037 -0.026 0.000 0.750 99 A CB -1.082 17.776 19.000 -0.236 0.000 0.780 99 A HN 0.492 nan 8.150 nan 0.000 0.478 100 L N 0.866 122.077 121.223 -0.020 0.000 2.268 100 L HA 0.467 4.807 4.340 -0.000 0.000 0.289 100 L C -0.665 176.186 176.870 -0.030 0.000 1.064 100 L CA -0.387 54.368 54.840 -0.141 0.000 0.824 100 L CB 0.633 42.591 42.059 -0.168 0.000 1.202 100 L HN 0.266 nan 8.230 nan 0.000 0.433 101 D N 3.979 124.286 120.400 -0.156 0.000 2.746 101 D HA 0.326 4.965 4.640 -0.000 0.000 0.211 101 D C -2.817 173.413 176.300 -0.118 0.000 1.242 101 D CA -0.759 53.235 54.000 -0.009 0.000 0.790 101 D CB 2.268 43.111 40.800 0.071 0.000 1.744 101 D HN 0.007 nan 8.370 nan 0.000 0.520 102 P HA 0.441 nan 4.420 nan 0.000 0.277 102 P C -0.754 176.597 177.300 0.084 0.000 1.271 102 P CA -0.324 62.836 63.100 0.101 0.000 0.795 102 P CB 0.518 32.277 31.700 0.098 0.000 1.101 103 W N -1.162 120.161 121.300 0.038 0.000 2.671 103 W HA 0.632 5.291 4.660 -0.000 0.000 0.360 103 W C 0.747 177.333 176.519 0.112 0.000 1.128 103 W CA -0.007 57.378 57.345 0.065 0.000 1.184 103 W CB 0.679 30.141 29.460 0.003 0.000 1.415 103 W HN 0.368 nan 8.180 nan 0.000 0.604 104 G N -0.009 109.045 108.800 0.423 0.000 2.543 104 G HA2 0.237 4.196 3.960 -0.000 0.000 0.267 104 G HA3 0.237 4.196 3.960 -0.000 0.000 0.267 104 G C 0.165 175.290 174.900 0.376 0.000 1.406 104 G CA -0.234 45.063 45.100 0.329 0.000 1.048 104 G HN 0.364 nan 8.290 nan 0.000 0.548 105 Q N -0.623 119.351 119.800 0.290 0.000 2.339 105 Q HA 0.241 4.581 4.340 -0.000 0.000 0.205 105 Q C 1.217 177.397 176.000 0.300 0.000 0.925 105 Q CA 0.786 56.742 55.803 0.254 0.000 0.898 105 Q CB 0.131 28.956 28.738 0.144 0.000 1.013 105 Q HN 1.233 nan 8.270 nan 0.000 0.504 106 G N 0.774 109.725 108.800 0.251 0.000 2.705 106 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.686 106 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.686 106 G C -0.727 174.120 174.900 -0.088 0.000 1.285 106 G CA -0.064 44.965 45.100 -0.118 0.000 0.800 106 G HN 0.172 nan 8.290 nan 0.000 0.611 107 T N 0.737 115.226 114.554 -0.110 0.000 2.991 107 T HA 0.539 4.889 4.350 -0.000 0.000 0.303 107 T C -0.317 174.362 174.700 -0.035 0.000 1.015 107 T CA -0.451 61.620 62.100 -0.050 0.000 1.007 107 T CB 1.159 70.016 68.868 -0.018 0.000 1.034 107 T HN 1.589 nan 8.240 nan 0.000 0.446 108 L N 6.363 127.556 121.223 -0.051 0.000 2.410 108 L HA 0.615 4.955 4.340 -0.000 0.000 0.273 108 L C -0.818 176.033 176.870 -0.032 0.000 1.144 108 L CA 0.276 55.101 54.840 -0.026 0.000 0.863 108 L CB 0.703 42.729 42.059 -0.055 0.000 1.140 108 L HN 0.502 nan 8.230 nan 0.000 0.463 109 V N 4.615 124.546 119.914 0.029 0.000 2.407 109 V HA 0.439 4.559 4.120 -0.000 0.000 0.291 109 V C -0.077 176.017 176.094 0.001 0.000 1.018 109 V CA -0.537 61.738 62.300 -0.041 0.000 0.842 109 V CB 1.594 33.310 31.823 -0.178 0.000 0.996 109 V HN 0.857 nan 8.190 nan 0.000 0.426 110 T N 4.416 118.942 114.554 -0.047 0.000 2.771 110 T HA 0.517 4.867 4.350 -0.000 0.000 0.281 110 T C -0.180 174.521 174.700 0.001 0.000 0.982 110 T CA -0.426 61.659 62.100 -0.025 0.000 0.978 110 T CB 1.637 70.445 68.868 -0.101 0.000 0.930 110 T HN 0.306 nan 8.240 nan 0.000 0.447 111 V N 3.371 123.309 119.914 0.040 0.000 2.364 111 V HA 0.713 4.833 4.120 -0.000 0.000 0.272 111 V C 0.238 176.391 176.094 0.098 0.000 1.036 111 V CA -0.295 62.033 62.300 0.048 0.000 0.880 111 V CB 0.924 32.770 31.823 0.038 0.000 0.991 111 V HN 0.970 nan 8.190 nan 0.000 0.460 112 S N 2.737 118.509 115.700 0.121 0.000 2.552 112 S HA 0.363 4.833 4.470 -0.000 0.000 0.272 112 S C 0.728 175.408 174.600 0.132 0.000 1.150 112 S CA 0.110 58.414 58.200 0.175 0.000 0.849 112 S CB 2.105 65.535 63.200 0.382 0.000 1.113 112 S HN 0.881 nan 8.310 nan 0.000 0.458 113 S N 1.992 117.743 115.700 0.085 0.000 2.528 113 S HA 0.416 4.886 4.470 -0.000 0.000 0.219 113 S C 0.968 175.590 174.600 0.038 0.000 0.985 113 S CA 0.301 58.529 58.200 0.047 0.000 0.914 113 S CB -0.353 62.857 63.200 0.017 0.000 0.776 113 S HN 1.178 nan 8.310 nan 0.000 0.526 114 A N 1.843 124.681 122.820 0.031 0.000 2.406 114 A HA 0.579 4.899 4.320 -0.000 0.000 0.243 114 A C 0.555 178.186 177.584 0.079 0.000 1.082 114 A CA -0.350 51.647 52.037 -0.067 0.000 0.786 114 A CB 0.099 18.826 19.000 -0.454 0.000 1.029 114 A HN 0.369 nan 8.150 nan 0.000 0.495 115 S N -0.353 115.367 115.700 0.034 0.000 2.617 115 S HA 0.418 4.888 4.470 -0.000 0.000 0.269 115 S C 0.591 175.341 174.600 0.250 0.000 1.292 115 S CA -0.151 58.117 58.200 0.114 0.000 1.010 115 S CB 1.059 64.293 63.200 0.057 0.000 0.944 115 S HN 0.902 nan 8.310 nan 0.000 0.536 116 T N 1.397 116.093 114.554 0.237 0.000 2.897 116 T HA 0.363 4.713 4.350 -0.000 0.000 0.294 116 T C -0.585 174.268 174.700 0.254 0.000 1.004 116 T CA -0.278 62.002 62.100 0.300 0.000 1.106 116 T CB 0.101 69.088 68.868 0.198 0.000 0.949 116 T HN 0.536 nan 8.240 nan 0.000 0.520 117 K N 2.838 123.425 120.400 0.311 0.000 2.535 117 K HA 0.562 4.882 4.320 -0.000 0.000 0.250 117 K C 0.099 176.789 176.600 0.151 0.000 0.948 117 K CA -0.818 55.588 56.287 0.198 0.000 0.796 117 K CB 1.354 33.950 32.500 0.160 0.000 1.216 117 K HN 0.802 nan 8.250 nan 0.000 0.432 118 G N 3.980 112.845 108.800 0.108 0.000 2.527 118 G HA2 0.266 4.226 3.960 -0.000 0.000 0.248 118 G HA3 0.266 4.226 3.960 -0.000 0.000 0.248 118 G C -2.346 172.534 174.900 -0.033 0.000 1.231 118 G CA -0.872 44.251 45.100 0.039 0.000 0.838 118 G HN 0.432 nan 8.290 nan 0.000 0.570 119 P HA 0.249 nan 4.420 nan 0.000 0.276 119 P C -0.528 176.719 177.300 -0.088 0.000 1.252 119 P CA -0.414 62.658 63.100 -0.047 0.000 0.802 119 P CB 1.465 33.066 31.700 -0.166 0.000 1.035 120 S N 0.209 115.847 115.700 -0.104 0.000 2.437 120 S HA 0.388 4.857 4.470 -0.000 0.000 0.305 120 S C -0.177 174.121 174.600 -0.505 0.000 1.109 120 S CA -0.586 57.430 58.200 -0.307 0.000 1.099 120 S CB 0.726 63.775 63.200 -0.252 0.000 1.004 120 S HN 0.180 nan 8.310 nan 0.000 0.475 121 V N 4.833 124.395 119.914 -0.587 0.000 2.417 121 V HA 0.571 4.691 4.120 -0.000 0.000 0.291 121 V C -0.968 174.773 176.094 -0.589 0.000 1.024 121 V CA -0.538 61.487 62.300 -0.460 0.000 0.861 121 V CB 0.538 32.216 31.823 -0.241 0.000 0.985 121 V HN 0.728 nan 8.190 nan 0.000 0.436 122 F N 5.335 125.309 119.950 0.040 0.000 2.561 122 F HA 0.729 5.256 4.527 0.000 0.000 0.321 122 F C -2.338 173.502 175.800 0.067 0.000 1.065 122 F CA -2.864 55.164 58.000 0.047 0.000 0.934 122 F CB 1.794 40.823 39.000 0.048 0.000 1.215 122 F HN 0.287 nan 8.300 nan 0.000 0.471 123 P HA 0.358 nan 4.420 nan 0.000 0.281 123 P C -0.846 176.570 177.300 0.193 0.000 1.249 123 P CA -0.374 62.850 63.100 0.208 0.000 0.810 123 P CB 1.135 32.938 31.700 0.172 0.000 1.008 124 L N 1.214 122.550 121.223 0.188 0.000 2.506 124 L HA 0.440 4.780 4.340 -0.000 0.000 0.247 124 L C 0.549 177.485 176.870 0.109 0.000 1.141 124 L CA -0.887 54.038 54.840 0.142 0.000 0.973 124 L CB 0.274 42.426 42.059 0.155 0.000 1.319 124 L HN 0.408 nan 8.230 nan 0.000 0.455 125 A N 3.131 126.007 122.820 0.093 0.000 2.565 125 A HA 0.310 4.630 4.320 -0.000 0.000 0.237 125 A C -2.237 175.371 177.584 0.041 0.000 1.053 125 A CA -0.568 51.512 52.037 0.072 0.000 0.755 125 A CB -0.459 18.581 19.000 0.066 0.000 0.980 125 A HN 0.337 nan 8.150 nan 0.000 0.506 126 P HA 0.233 nan 4.420 nan 0.000 0.276 126 P C -0.259 177.047 177.300 0.010 0.000 1.264 126 P CA 0.120 63.219 63.100 -0.002 0.000 0.769 126 P CB 0.968 32.657 31.700 -0.019 0.000 0.840 127 S N 0.871 116.574 115.700 0.005 0.000 2.798 127 S HA 0.396 4.866 4.470 -0.000 0.000 0.312 127 S C 1.196 175.798 174.600 0.003 0.000 1.122 127 S CA -0.240 57.965 58.200 0.008 0.000 0.949 127 S CB 0.872 64.078 63.200 0.010 0.000 1.235 127 S HN 0.312 nan 8.310 nan 0.000 0.552 128 S N -0.105 115.597 115.700 0.004 0.000 2.522 128 S HA 0.061 4.531 4.470 -0.000 0.000 0.227 128 S C 1.088 175.688 174.600 0.000 0.000 0.986 128 S CA 0.075 58.276 58.200 0.002 0.000 0.929 128 S CB -0.384 62.818 63.200 0.003 0.000 0.769 128 S HN 0.548 nan 8.310 nan 0.000 0.529 129 K N 2.056 122.457 120.400 0.001 0.000 2.459 129 K HA 0.168 4.487 4.320 -0.000 0.000 0.193 129 K C 1.265 177.865 176.600 -0.000 0.000 1.030 129 K CA 0.753 57.041 56.287 0.001 0.000 1.026 129 K CB 0.038 32.539 32.500 0.002 0.000 0.809 129 K HN 0.628 nan 8.250 nan 0.000 0.504 130 S N -0.836 114.862 115.700 -0.003 0.000 2.741 130 S HA 0.211 4.681 4.470 -0.000 0.000 0.247 130 S C 0.163 174.753 174.600 -0.017 0.000 1.050 130 S CA -0.668 57.528 58.200 -0.008 0.000 1.025 130 S CB 0.413 63.608 63.200 -0.009 0.000 0.897 130 S HN -0.127 nan 8.310 nan 0.000 0.508 131 T N 1.825 116.372 114.554 -0.012 0.000 2.912 131 T HA 0.730 5.080 4.350 -0.000 0.000 0.288 131 T C -0.841 173.853 174.700 -0.011 0.000 1.030 131 T CA -0.540 61.550 62.100 -0.015 0.000 1.020 131 T CB 1.782 70.643 68.868 -0.011 0.000 1.056 131 T HN 0.162 nan 8.240 nan 0.000 0.480 132 S N 1.235 116.927 115.700 -0.012 0.000 2.461 132 S HA 0.593 5.063 4.470 -0.000 0.000 0.245 132 S C 0.499 175.093 174.600 -0.009 0.000 1.039 132 S CA -0.278 57.917 58.200 -0.008 0.000 1.077 132 S CB 0.964 64.160 63.200 -0.007 0.000 1.171 132 S HN 1.352 nan 8.310 nan 0.000 0.433 133 G N 2.988 111.784 108.800 -0.006 0.000 2.566 133 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.280 133 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.280 133 G C 0.920 175.815 174.900 -0.008 0.000 1.225 133 G CA 0.250 45.346 45.100 -0.006 0.000 0.966 133 G HN 1.431 nan 8.290 nan 0.000 0.560 134 G N -0.246 108.550 108.800 -0.008 0.000 2.848 134 G HA2 0.401 4.361 3.960 -0.000 0.000 0.208 134 G HA3 0.401 4.361 3.960 -0.000 0.000 0.208 134 G C 0.729 175.619 174.900 -0.017 0.000 1.152 134 G CA 1.999 47.094 45.100 -0.009 0.000 0.789 134 G HN 1.389 nan 8.290 nan 0.000 0.531 135 T N -0.460 114.081 114.554 -0.023 0.000 2.829 135 T HA 0.688 5.038 4.350 -0.000 0.000 0.280 135 T C -0.528 174.144 174.700 -0.047 0.000 0.999 135 T CA -0.168 61.908 62.100 -0.040 0.000 0.983 135 T CB 1.565 70.410 68.868 -0.039 0.000 0.968 135 T HN 0.310 nan 8.240 nan 0.000 0.446 136 A N 2.793 125.568 122.820 -0.075 0.000 2.401 136 A HA 0.926 5.246 4.320 -0.000 0.000 0.310 136 A C -0.335 177.173 177.584 -0.125 0.000 1.075 136 A CA -0.720 51.266 52.037 -0.084 0.000 0.746 136 A CB 1.464 20.414 19.000 -0.084 0.000 1.277 136 A HN 1.262 nan 8.150 nan 0.000 0.425 137 A N 1.056 123.816 122.820 -0.100 0.000 2.337 137 A HA 0.838 5.158 4.320 -0.000 0.000 0.329 137 A C -0.679 176.833 177.584 -0.119 0.000 1.146 137 A CA -0.391 51.578 52.037 -0.113 0.000 0.800 137 A CB 0.497 19.469 19.000 -0.047 0.000 1.220 137 A HN 2.104 nan 8.150 nan 0.000 0.472 138 L N -0.612 120.505 121.223 -0.177 0.000 2.671 138 L HA 1.056 5.396 4.340 -0.000 0.000 0.259 138 L C -0.148 176.644 176.870 -0.130 0.000 1.021 138 L CA 0.139 54.900 54.840 -0.131 0.000 0.871 138 L CB 1.381 43.329 42.059 -0.185 0.000 1.472 138 L HN 1.413 nan 8.230 nan 0.000 0.410 139 G N -1.051 107.805 108.800 0.093 0.000 2.490 139 G HA2 0.573 4.533 3.960 -0.000 0.000 0.308 139 G HA3 0.573 4.533 3.960 -0.000 0.000 0.308 139 G C -1.932 173.272 174.900 0.507 0.000 1.286 139 G CA -0.283 45.026 45.100 0.348 0.000 0.825 139 G HN 0.831 nan 8.290 nan 0.000 0.479 140 c N -0.545 118.355 118.600 0.500 0.000 2.563 140 c HA 0.751 5.321 4.570 -0.000 0.000 0.314 140 c C -0.535 173.691 174.090 0.227 0.000 1.199 140 c CA -0.523 55.970 56.329 0.272 0.000 1.564 140 c CB 0.930 43.483 42.510 0.072 0.000 2.173 140 c HN 0.766 nan 8.230 nan 0.000 0.485 141 L N 4.176 125.523 121.223 0.206 0.000 2.276 141 L HA 0.639 4.979 4.340 -0.000 0.000 0.286 141 L C -0.633 176.341 176.870 0.175 0.000 1.024 141 L CA 0.173 55.148 54.840 0.225 0.000 0.826 141 L CB 1.000 43.233 42.059 0.289 0.000 1.211 141 L HN 0.497 nan 8.230 nan 0.000 0.422 142 V N 6.144 126.154 119.914 0.160 0.000 2.320 142 V HA 0.404 4.524 4.120 -0.000 0.000 0.265 142 V C 0.389 176.639 176.094 0.260 0.000 1.048 142 V CA -0.535 61.837 62.300 0.121 0.000 0.865 142 V CB 0.497 32.349 31.823 0.049 0.000 1.043 142 V HN 0.687 nan 8.190 nan 0.000 0.474 143 K N 2.449 122.979 120.400 0.216 0.000 2.156 143 K HA 0.340 4.660 4.320 -0.000 0.000 0.250 143 K C -0.316 176.412 176.600 0.212 0.000 0.955 143 K CA -0.731 55.702 56.287 0.243 0.000 0.855 143 K CB 1.087 33.770 32.500 0.305 0.000 1.101 143 K HN 0.703 nan 8.250 nan 0.000 0.434 144 D N 2.092 122.567 120.400 0.126 0.000 3.003 144 D HA -0.237 4.403 4.640 -0.000 0.000 0.223 144 D C -0.901 175.458 176.300 0.097 0.000 1.204 144 D CA 1.221 55.255 54.000 0.057 0.000 0.828 144 D CB -1.288 39.552 40.800 0.067 0.000 0.918 144 D HN 0.408 nan 8.370 nan 0.000 0.401 145 Y N -1.199 119.133 120.300 0.052 0.000 2.545 145 Y HA 0.789 5.339 4.550 0.000 0.000 0.348 145 Y C -1.197 174.833 175.900 0.217 0.000 1.002 145 Y CA -1.824 56.255 58.100 -0.034 0.000 1.039 145 Y CB 1.689 39.949 38.460 -0.333 0.000 1.271 145 Y HN -0.004 nan 8.280 nan 0.000 0.467 146 F N 4.393 124.457 119.950 0.189 0.000 2.635 146 F HA 0.675 5.202 4.527 0.000 0.000 0.314 146 F C -2.915 173.120 175.800 0.393 0.000 1.119 146 F CA -1.970 56.207 58.000 0.296 0.000 1.000 146 F CB 2.450 41.546 39.000 0.160 0.000 1.278 146 F HN 0.456 nan 8.300 nan 0.000 0.446 147 P HA 0.271 nan 4.420 nan 0.000 0.346 147 P C -1.020 176.211 177.300 -0.115 0.000 1.306 147 P CA -0.043 62.505 63.100 -0.921 0.000 0.778 147 P CB 1.200 32.281 31.700 -1.031 0.000 1.710 148 E N -0.174 119.855 120.200 -0.285 0.000 2.312 148 E HA 0.383 4.733 4.350 -0.000 0.000 0.259 148 E C -1.904 174.645 176.600 -0.085 0.000 1.122 148 E CA -1.466 54.861 56.400 -0.122 0.000 0.922 148 E CB 0.361 29.866 29.700 -0.325 0.000 1.109 148 E HN 0.441 nan 8.360 nan 0.000 0.442 149 P HA 0.300 nan 4.420 nan 0.000 0.296 149 P C -1.226 176.082 177.300 0.012 0.000 1.297 149 P CA -0.617 62.484 63.100 0.001 0.000 0.947 149 P CB 1.593 33.268 31.700 -0.041 0.000 1.366 150 V N -3.094 116.774 119.914 -0.077 0.000 2.769 150 V HA 0.859 4.978 4.120 -0.000 0.000 0.312 150 V C -0.210 175.817 176.094 -0.111 0.000 1.061 150 V CA -0.671 61.516 62.300 -0.189 0.000 0.931 150 V CB 1.093 32.585 31.823 -0.551 0.000 1.010 150 V HN 0.787 nan 8.190 nan 0.000 0.433 151 T N 0.502 114.994 114.554 -0.103 0.000 2.856 151 T HA 0.841 5.191 4.350 -0.000 0.000 0.283 151 T C -0.765 173.878 174.700 -0.096 0.000 1.008 151 T CA -0.722 61.335 62.100 -0.072 0.000 0.997 151 T CB 1.645 70.480 68.868 -0.056 0.000 0.992 151 T HN 0.949 nan 8.240 nan 0.000 0.454 152 V N 2.789 122.657 119.914 -0.077 0.000 2.638 152 V HA 0.785 4.905 4.120 -0.000 0.000 0.306 152 V C -0.117 175.909 176.094 -0.114 0.000 1.052 152 V CA -0.738 61.481 62.300 -0.135 0.000 0.885 152 V CB 1.813 33.569 31.823 -0.112 0.000 0.999 152 V HN 1.298 nan 8.190 nan 0.000 0.424 153 S N 2.917 118.492 115.700 -0.207 0.000 2.599 153 S HA 0.824 5.294 4.470 -0.000 0.000 0.287 153 S C -1.727 172.716 174.600 -0.263 0.000 1.105 153 S CA -0.758 57.381 58.200 -0.101 0.000 0.899 153 S CB 1.861 65.037 63.200 -0.041 0.000 1.100 153 S HN 0.514 nan 8.310 nan 0.000 0.482 154 W N 0.980 122.290 121.300 0.016 0.000 2.573 154 W HA 0.540 5.200 4.660 -0.000 0.000 0.326 154 W C -0.062 176.482 176.519 0.041 0.000 1.049 154 W CA -0.236 57.133 57.345 0.041 0.000 1.220 154 W CB 0.732 30.227 29.460 0.058 0.000 1.373 154 W HN 0.843 nan 8.180 nan 0.000 0.507 155 N N 1.820 120.662 118.700 0.237 0.000 2.705 155 N HA -0.238 4.502 4.740 -0.000 0.000 0.255 155 N C 0.118 175.671 175.510 0.073 0.000 1.008 155 N CA 1.536 54.668 53.050 0.137 0.000 0.742 155 N CB -1.662 36.915 38.487 0.150 0.000 0.906 155 N HN 0.528 nan 8.380 nan 0.000 0.541 156 S N -2.493 113.226 115.700 0.032 0.000 3.581 156 S HA -0.146 4.324 4.470 -0.000 0.000 0.354 156 S C 1.424 176.039 174.600 0.025 0.000 1.059 156 S CA 1.865 60.071 58.200 0.009 0.000 1.060 156 S CB -1.545 61.656 63.200 0.002 0.000 0.908 156 S HN 1.611 nan 8.310 nan 0.000 0.475 157 G N -0.622 108.208 108.800 0.050 0.000 2.195 157 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.246 157 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.246 157 G C 0.916 175.853 174.900 0.063 0.000 0.984 157 G CA 0.904 46.036 45.100 0.054 0.000 0.633 157 G HN 1.626 nan 8.290 nan 0.000 0.525 158 A N -0.695 122.166 122.820 0.068 0.000 1.930 158 A HA 0.502 4.822 4.320 -0.000 0.000 0.217 158 A C 1.303 178.933 177.584 0.076 0.000 1.175 158 A CA 1.717 53.790 52.037 0.060 0.000 0.627 158 A CB -0.037 18.993 19.000 0.050 0.000 0.815 158 A HN 1.285 nan 8.150 nan 0.000 0.443 159 L N -0.902 120.395 121.223 0.124 0.000 2.264 159 L HA 0.510 4.850 4.340 -0.000 0.000 0.289 159 L C 0.861 177.798 176.870 0.111 0.000 1.044 159 L CA 0.609 55.526 54.840 0.128 0.000 0.807 159 L CB 1.638 43.819 42.059 0.202 0.000 1.192 159 L HN 0.141 nan 8.230 nan 0.000 0.425 160 T N 0.379 114.962 114.554 0.049 0.000 3.048 160 T HA 0.151 4.501 4.350 -0.000 0.000 0.254 160 T C 0.384 175.065 174.700 -0.031 0.000 0.942 160 T CA 0.577 62.693 62.100 0.028 0.000 0.931 160 T CB 0.117 69.001 68.868 0.026 0.000 1.220 160 T HN 0.710 nan 8.240 nan 0.000 0.503 161 S N 0.360 116.032 115.700 -0.046 0.000 2.580 161 S HA 0.508 4.978 4.470 -0.000 0.000 0.274 161 S C 1.219 175.730 174.600 -0.149 0.000 1.329 161 S CA 0.286 58.436 58.200 -0.084 0.000 1.036 161 S CB 0.748 63.915 63.200 -0.055 0.000 0.919 161 S HN 0.983 nan 8.310 nan 0.000 0.515 162 G N 0.558 109.233 108.800 -0.208 0.000 2.221 162 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.265 162 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.265 162 G C -0.196 174.450 174.900 -0.422 0.000 1.041 162 G CA 0.070 44.992 45.100 -0.296 0.000 0.807 162 G HN 1.100 nan 8.290 nan 0.000 0.502 163 V N 0.299 119.940 119.914 -0.456 0.000 2.448 163 V HA 0.612 4.732 4.120 -0.000 0.000 0.295 163 V C -0.069 175.749 176.094 -0.460 0.000 1.025 163 V CA -0.754 61.322 62.300 -0.372 0.000 0.859 163 V CB 1.731 33.473 31.823 -0.136 0.000 0.988 163 V HN 0.448 nan 8.190 nan 0.000 0.431 164 H N 1.646 120.641 119.070 -0.125 0.000 2.823 164 H HA 0.482 5.038 4.556 0.000 0.000 0.332 164 H C -0.497 174.652 175.328 -0.297 0.000 0.980 164 H CA -0.458 55.431 56.048 -0.265 0.000 1.286 164 H CB 1.635 31.151 29.762 -0.411 0.000 1.541 164 H HN 0.578 nan 8.280 nan 0.000 0.521 165 T N 4.656 119.149 114.554 -0.102 0.000 2.770 165 T HA 0.231 4.581 4.350 -0.000 0.000 0.297 165 T C -0.061 174.577 174.700 -0.105 0.000 0.997 165 T CA -0.612 61.475 62.100 -0.021 0.000 0.949 165 T CB 0.027 68.936 68.868 0.068 0.000 0.941 165 T HN 0.225 nan 8.240 nan 0.000 0.457 166 F N 3.404 123.432 119.950 0.130 0.000 2.444 166 F HA 0.351 4.878 4.527 0.000 0.000 0.331 166 F C -1.630 174.231 175.800 0.100 0.000 1.167 166 F CA -2.159 55.902 58.000 0.101 0.000 1.262 166 F CB -0.132 38.924 39.000 0.093 0.000 1.196 166 F HN 0.318 nan 8.300 nan 0.000 0.583 167 P HA 0.180 nan 4.420 nan 0.000 0.271 167 P C -0.960 176.472 177.300 0.220 0.000 1.216 167 P CA -0.244 62.973 63.100 0.196 0.000 0.771 167 P CB 0.576 32.372 31.700 0.161 0.000 0.864 168 A N 3.040 125.981 122.820 0.201 0.000 2.466 168 A HA 0.345 4.665 4.320 -0.000 0.000 0.238 168 A C -0.149 177.589 177.584 0.257 0.000 1.074 168 A CA 0.131 52.318 52.037 0.250 0.000 0.774 168 A CB 0.043 19.183 19.000 0.234 0.000 1.015 168 A HN 0.392 nan 8.150 nan 0.000 0.498 169 V N 2.556 122.623 119.914 0.256 0.000 2.656 169 V HA 0.311 4.431 4.120 -0.000 0.000 0.307 169 V C -0.414 175.753 176.094 0.123 0.000 1.051 169 V CA -0.601 61.811 62.300 0.187 0.000 0.893 169 V CB 1.621 33.502 31.823 0.095 0.000 0.999 169 V HN 0.835 nan 8.190 nan 0.000 0.426 170 L N 5.181 126.409 121.223 0.008 0.000 2.385 170 L HA 0.348 4.688 4.340 -0.000 0.000 0.281 170 L C 0.481 177.239 176.870 -0.187 0.000 1.106 170 L CA 0.706 55.354 54.840 -0.320 0.000 0.856 170 L CB 0.527 42.369 42.059 -0.362 0.000 1.186 170 L HN 0.708 nan 8.230 nan 0.000 0.453 171 Q N 2.125 121.809 119.800 -0.194 0.000 2.471 171 Q HA 0.123 4.463 4.340 -0.000 0.000 0.223 171 Q C 1.401 177.327 176.000 -0.122 0.000 1.045 171 Q CA 0.396 56.129 55.803 -0.117 0.000 0.956 171 Q CB 0.675 29.357 28.738 -0.093 0.000 1.249 171 Q HN 0.848 nan 8.270 nan 0.000 0.549 172 S N -0.378 115.272 115.700 -0.084 0.000 2.419 172 S HA -0.196 4.274 4.470 -0.000 0.000 0.235 172 S C 1.791 176.336 174.600 -0.092 0.000 1.019 172 S CA 1.378 59.532 58.200 -0.078 0.000 0.982 172 S CB -0.446 62.721 63.200 -0.055 0.000 0.789 172 S HN 0.690 nan 8.310 nan 0.000 0.490 173 S N 0.867 116.510 115.700 -0.095 0.000 2.595 173 S HA 0.308 4.778 4.470 -0.000 0.000 0.235 173 S C 1.649 176.162 174.600 -0.145 0.000 0.974 173 S CA 0.591 58.731 58.200 -0.100 0.000 0.942 173 S CB -1.036 62.115 63.200 -0.080 0.000 0.766 173 S HN 1.568 nan 8.310 nan 0.000 0.536 174 G N 0.344 109.035 108.800 -0.182 0.000 2.143 174 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.249 174 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.249 174 G C -0.166 174.549 174.900 -0.309 0.000 0.981 174 G CA 0.359 45.310 45.100 -0.249 0.000 0.665 174 G HN 0.563 nan 8.290 nan 0.000 0.528 175 L N -0.629 120.435 121.223 -0.264 0.000 2.342 175 L HA 0.675 5.015 4.340 -0.000 0.000 0.271 175 L C 0.538 177.192 176.870 -0.361 0.000 1.008 175 L CA -1.558 53.150 54.840 -0.220 0.000 0.818 175 L CB 1.204 43.196 42.059 -0.113 0.000 1.296 175 L HN 0.067 nan 8.230 nan 0.000 0.427 176 Y N 0.408 120.517 120.300 -0.318 0.000 2.289 176 Y HA 0.458 5.008 4.550 0.000 0.000 0.332 176 Y C 0.720 176.303 175.900 -0.527 0.000 1.324 176 Y CA 0.204 58.005 58.100 -0.499 0.000 1.478 176 Y CB 1.477 39.471 38.460 -0.777 0.000 1.378 176 Y HN 0.531 nan 8.280 nan 0.000 0.558 177 S N 1.536 117.211 115.700 -0.041 0.000 2.543 177 S HA 0.722 5.192 4.470 -0.000 0.000 0.274 177 S C -1.854 172.906 174.600 0.267 0.000 1.149 177 S CA -0.791 57.502 58.200 0.155 0.000 0.866 177 S CB 0.733 63.992 63.200 0.097 0.000 1.111 177 S HN 0.810 nan 8.310 nan 0.000 0.457 178 L N 0.958 122.375 121.223 0.323 0.000 2.838 178 L HA 0.884 5.224 4.340 -0.000 0.000 0.266 178 L C -1.630 175.399 176.870 0.266 0.000 1.040 178 L CA -0.585 54.430 54.840 0.291 0.000 0.906 178 L CB 1.409 43.666 42.059 0.330 0.000 1.501 178 L HN 0.615 nan 8.230 nan 0.000 0.407 179 S N 0.608 116.495 115.700 0.312 0.000 2.570 179 S HA 0.700 5.170 4.470 -0.000 0.000 0.286 179 S C -1.133 173.721 174.600 0.423 0.000 1.099 179 S CA -0.485 57.911 58.200 0.328 0.000 0.913 179 S CB 1.930 65.297 63.200 0.278 0.000 1.085 179 S HN 0.684 nan 8.310 nan 0.000 0.480 180 S N 1.784 117.709 115.700 0.375 0.000 2.561 180 S HA 0.758 5.228 4.470 -0.000 0.000 0.303 180 S C -0.789 174.078 174.600 0.445 0.000 1.110 180 S CA -0.586 57.853 58.200 0.400 0.000 1.034 180 S CB 0.434 63.877 63.200 0.406 0.000 1.010 180 S HN 0.698 nan 8.310 nan 0.000 0.482 181 V N 2.429 122.512 119.914 0.282 0.000 2.914 181 V HA 0.994 5.114 4.120 -0.000 0.000 0.314 181 V C -0.554 175.434 176.094 -0.176 0.000 1.084 181 V CA -0.783 61.575 62.300 0.096 0.000 0.963 181 V CB 1.476 33.404 31.823 0.174 0.000 1.025 181 V HN 0.702 nan 8.190 nan 0.000 0.432 182 V N 2.447 122.111 119.914 -0.417 0.000 2.851 182 V HA 0.774 4.894 4.120 -0.000 0.000 0.307 182 V C -0.148 175.695 176.094 -0.419 0.000 1.129 182 V CA 0.470 62.447 62.300 -0.539 0.000 0.932 182 V CB 2.628 33.873 31.823 -0.963 0.000 1.024 182 V HN 1.417 nan 8.190 nan 0.000 0.426 183 T N 4.084 118.455 114.554 -0.304 0.000 2.749 183 T HA 0.777 5.127 4.350 -0.000 0.000 0.287 183 T C -0.363 174.192 174.700 -0.242 0.000 0.970 183 T CA -0.227 61.736 62.100 -0.228 0.000 0.980 183 T CB 1.115 69.905 68.868 -0.129 0.000 0.924 183 T HN 1.476 nan 8.240 nan 0.000 0.456 184 V N -0.211 119.544 119.914 -0.264 0.000 3.141 184 V HA 0.803 4.923 4.120 -0.000 0.000 0.312 184 V C -3.178 172.846 176.094 -0.118 0.000 1.157 184 V CA -3.511 58.661 62.300 -0.212 0.000 1.041 184 V CB 1.513 33.102 31.823 -0.389 0.000 1.071 184 V HN 0.555 nan 8.190 nan 0.000 0.441 185 P HA 0.218 nan 4.420 nan 0.000 0.262 185 P C 0.787 178.089 177.300 0.003 0.000 1.199 185 P CA 0.487 63.583 63.100 -0.006 0.000 0.763 185 P CB 0.878 32.593 31.700 0.025 0.000 0.790 186 S N 2.011 117.706 115.700 -0.008 0.000 2.383 186 S HA -0.176 4.294 4.470 -0.000 0.000 0.229 186 S C 1.877 176.490 174.600 0.023 0.000 1.030 186 S CA 1.976 60.176 58.200 -0.001 0.000 1.002 186 S CB -0.651 62.545 63.200 -0.006 0.000 0.829 186 S HN 0.638 nan 8.310 nan 0.000 0.467 187 S N 2.095 117.810 115.700 0.025 0.000 2.383 187 S HA -0.088 4.382 4.470 -0.000 0.000 0.227 187 S C 1.804 176.433 174.600 0.048 0.000 1.026 187 S CA 1.095 59.313 58.200 0.030 0.000 0.981 187 S CB -0.688 62.525 63.200 0.023 0.000 0.818 187 S HN 0.616 nan 8.310 nan 0.000 0.472 188 S N 1.336 117.079 115.700 0.071 0.000 2.660 188 S HA 0.250 4.720 4.470 -0.000 0.000 0.223 188 S C 1.426 176.126 174.600 0.166 0.000 0.963 188 S CA -0.024 58.238 58.200 0.104 0.000 0.932 188 S CB -0.775 62.506 63.200 0.136 0.000 0.775 188 S HN 0.499 nan 8.310 nan 0.000 0.531 189 L N 0.581 121.888 121.223 0.140 0.000 2.240 189 L HA 0.137 4.477 4.340 -0.000 0.000 0.211 189 L C 2.676 179.615 176.870 0.114 0.000 1.106 189 L CA 1.005 55.943 54.840 0.163 0.000 0.793 189 L CB -0.681 41.432 42.059 0.090 0.000 0.927 189 L HN 0.561 nan 8.230 nan 0.000 0.446 190 G N -0.744 108.100 108.800 0.072 0.000 2.492 190 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.214 190 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.214 190 G C 1.650 176.570 174.900 0.033 0.000 1.147 190 G CA 0.992 46.121 45.100 0.048 0.000 0.809 190 G HN 0.403 nan 8.290 nan 0.000 0.533 191 T N -1.340 113.230 114.554 0.027 0.000 2.914 191 T HA 0.129 4.479 4.350 -0.000 0.000 0.240 191 T C 1.259 175.935 174.700 -0.040 0.000 1.025 191 T CA 0.420 62.520 62.100 -0.001 0.000 1.198 191 T CB -0.347 68.520 68.868 -0.001 0.000 0.892 191 T HN 0.142 nan 8.240 nan 0.000 0.417 192 Q N 2.401 122.157 119.800 -0.073 0.000 2.330 192 Q HA 0.277 4.617 4.340 -0.000 0.000 0.279 192 Q C -0.869 174.895 176.000 -0.393 0.000 1.024 192 Q CA 0.513 56.166 55.803 -0.250 0.000 0.900 192 Q CB 0.362 28.899 28.738 -0.336 0.000 1.221 192 Q HN 0.448 nan 8.270 nan 0.000 0.396 193 T N 4.958 119.272 114.554 -0.399 0.000 2.799 193 T HA 0.388 4.738 4.350 -0.000 0.000 0.286 193 T C -1.074 173.369 174.700 -0.429 0.000 0.973 193 T CA -0.068 61.865 62.100 -0.278 0.000 1.035 193 T CB 0.168 68.966 68.868 -0.116 0.000 0.932 193 T HN 0.397 nan 8.240 nan 0.000 0.469 194 Y N 2.799 123.167 120.300 0.113 0.000 2.328 194 Y HA 0.617 5.167 4.550 0.000 0.000 0.336 194 Y C 0.147 176.208 175.900 0.268 0.000 0.960 194 Y CA -0.978 57.244 58.100 0.203 0.000 1.134 194 Y CB 1.082 39.645 38.460 0.171 0.000 1.166 194 Y HN 0.436 nan 8.280 nan 0.000 0.464 195 I N 3.839 124.652 120.570 0.405 0.000 2.533 195 I HA 0.367 4.537 4.170 -0.000 0.000 0.290 195 I C -0.614 175.464 176.117 -0.065 0.000 1.056 195 I CA -0.945 60.462 61.300 0.178 0.000 1.057 195 I CB 1.549 39.585 38.000 0.060 0.000 1.240 195 I HN 0.665 nan 8.210 nan 0.000 0.423 196 c N 2.754 121.066 118.600 -0.480 0.000 2.401 196 c HA 0.555 5.125 4.570 -0.000 0.000 0.365 196 c C -0.068 173.703 174.090 -0.532 0.000 1.250 196 c CA -0.721 54.966 56.329 -1.070 0.000 2.131 196 c CB -0.148 41.470 42.510 -1.486 0.000 2.445 196 c HN 0.824 nan 8.230 nan 0.000 0.550 197 N N 1.738 120.141 118.700 -0.494 0.000 2.558 197 N HA 0.496 5.236 4.740 -0.000 0.000 0.242 197 N C -0.962 174.395 175.510 -0.255 0.000 0.979 197 N CA -0.408 52.475 53.050 -0.278 0.000 0.931 197 N CB 1.543 39.916 38.487 -0.191 0.000 1.122 197 N HN 0.630 nan 8.380 nan 0.000 0.508 198 V N 2.286 122.070 119.914 -0.217 0.000 2.439 198 V HA 0.310 4.430 4.120 -0.000 0.000 0.282 198 V C 0.052 176.064 176.094 -0.136 0.000 1.039 198 V CA -0.643 61.545 62.300 -0.186 0.000 0.913 198 V CB 1.170 32.879 31.823 -0.190 0.000 0.983 198 V HN 0.716 nan 8.190 nan 0.000 0.460 199 N N 2.183 120.810 118.700 -0.121 0.000 2.352 199 N HA 0.403 5.143 4.740 -0.000 0.000 0.291 199 N C -1.590 173.889 175.510 -0.052 0.000 1.040 199 N CA -0.592 52.411 53.050 -0.080 0.000 0.864 199 N CB 1.470 39.911 38.487 -0.075 0.000 1.440 199 N HN 0.855 nan 8.380 nan 0.000 0.483 200 H N 2.676 121.658 119.070 -0.147 0.000 2.791 200 H HA 0.269 4.825 4.556 -0.000 0.000 0.272 200 H C 0.477 175.752 175.328 -0.089 0.000 1.188 200 H CA -0.420 55.539 56.048 -0.148 0.000 1.436 200 H CB 0.947 30.616 29.762 -0.155 0.000 1.467 200 H HN 0.538 nan 8.280 nan 0.000 0.500 201 K N 4.023 124.263 120.400 -0.268 0.000 2.044 201 K HA -0.055 4.265 4.320 -0.000 0.000 0.210 201 K C -0.988 175.421 176.600 -0.319 0.000 1.049 201 K CA 1.762 57.909 56.287 -0.234 0.000 0.927 201 K CB -0.796 31.596 32.500 -0.180 0.000 0.713 201 K HN 0.498 nan 8.250 nan 0.000 0.443 202 P HA -0.202 nan 4.420 nan 0.000 0.217 202 P C 0.869 178.037 177.300 -0.221 0.000 1.158 202 P CA 2.127 64.971 63.100 -0.427 0.000 0.887 202 P CB -0.048 31.301 31.700 -0.585 0.000 0.792 203 S N -2.719 112.883 115.700 -0.163 0.000 2.577 203 S HA 0.066 4.536 4.470 -0.000 0.000 0.219 203 S C 0.800 175.418 174.600 0.030 0.000 0.962 203 S CA -0.067 58.182 58.200 0.082 0.000 0.921 203 S CB -1.336 62.048 63.200 0.307 0.000 0.789 203 S HN 0.246 nan 8.310 nan 0.000 0.497 204 N N 0.575 119.249 118.700 -0.044 0.000 2.727 204 N HA -0.154 4.586 4.740 -0.000 0.000 0.249 204 N C -1.150 174.357 175.510 -0.005 0.000 1.048 204 N CA 0.769 53.797 53.050 -0.037 0.000 0.714 204 N CB -1.172 37.297 38.487 -0.031 0.000 0.959 204 N HN 0.465 nan 8.380 nan 0.000 0.544 205 T N 1.231 115.799 114.554 0.024 0.000 2.859 205 T HA 0.471 4.821 4.350 -0.000 0.000 0.281 205 T C -0.350 174.346 174.700 -0.006 0.000 1.005 205 T CA -0.251 61.862 62.100 0.022 0.000 1.025 205 T CB 1.745 70.645 68.868 0.054 0.000 0.977 205 T HN 0.115 nan 8.240 nan 0.000 0.458 206 K N 2.088 122.470 120.400 -0.029 0.000 2.565 206 K HA 0.625 4.945 4.320 -0.000 0.000 0.249 206 K C -1.466 175.096 176.600 -0.062 0.000 0.958 206 K CA -0.660 55.597 56.287 -0.050 0.000 0.806 206 K CB 2.277 34.748 32.500 -0.047 0.000 1.194 206 K HN 0.277 nan 8.250 nan 0.000 0.434 207 V N 1.701 121.563 119.914 -0.087 0.000 2.769 207 V HA 0.385 4.505 4.120 -0.000 0.000 0.312 207 V C -1.056 174.970 176.094 -0.112 0.000 1.061 207 V CA -0.785 61.457 62.300 -0.096 0.000 0.931 207 V CB 2.202 33.954 31.823 -0.119 0.000 1.010 207 V HN 0.694 nan 8.190 nan 0.000 0.433 208 D N 2.078 122.420 120.400 -0.098 0.000 2.473 208 D HA 0.422 5.062 4.640 -0.000 0.000 0.253 208 D C -0.653 175.596 176.300 -0.084 0.000 1.233 208 D CA -0.361 53.576 54.000 -0.104 0.000 0.908 208 D CB 1.447 42.203 40.800 -0.074 0.000 1.170 208 D HN 0.462 nan 8.370 nan 0.000 0.558 209 K N 1.748 122.084 120.400 -0.106 0.000 2.235 209 K HA 0.356 4.676 4.320 -0.000 0.000 0.266 209 K C -0.445 176.157 176.600 0.004 0.000 0.980 209 K CA -0.800 55.456 56.287 -0.051 0.000 0.849 209 K CB 1.008 33.476 32.500 -0.055 0.000 1.098 209 K HN 0.082 nan 8.250 nan 0.000 0.445 210 K N 3.307 123.734 120.400 0.045 0.000 2.297 210 K HA 0.202 4.522 4.320 -0.000 0.000 0.286 210 K C -1.141 175.543 176.600 0.140 0.000 1.053 210 K CA -0.536 55.808 56.287 0.095 0.000 0.940 210 K CB 0.860 33.403 32.500 0.071 0.000 1.019 210 K HN 0.345 nan 8.250 nan 0.000 0.475 211 V N 5.210 125.257 119.914 0.222 0.000 2.334 211 V HA 0.262 4.382 4.120 -0.000 0.000 0.281 211 V C -0.465 175.753 176.094 0.207 0.000 1.016 211 V CA -0.596 61.844 62.300 0.234 0.000 0.832 211 V CB 1.126 33.154 31.823 0.342 0.000 0.999 211 V HN 0.845 nan 8.190 nan 0.000 0.439 212 E N 5.043 125.331 120.200 0.147 0.000 2.378 212 E HA 0.589 4.939 4.350 -0.000 0.000 0.265 212 E C -2.617 174.039 176.600 0.093 0.000 0.932 212 E CA -1.967 54.508 56.400 0.124 0.000 0.795 212 E CB 1.742 31.501 29.700 0.099 0.000 1.296 212 E HN 0.413 nan 8.360 nan 0.000 0.438 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.134 63.100 0.056 0.000 0.800 213 P CB 0.000 31.731 31.700 0.051 0.000 0.726