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 1yqk_1_A DATA FIRST_RESID 9 DATA SEQUENCE SEFGHRTLAS TPALWASIPC PRSELRLDLV LPSGQSFRWR EQSPAHWSGV DATA SEQUENCE LADQVWTLTQ TEEQLHCTVY RXXXSQASRP TPDELEAVRK YFQLDVTLAQ DATA SEQUENCE LYHHWGSVDS HFQEVAQKFQ GVRLLRQDPI ECLFSFICSS CNNIARITGM DATA SEQUENCE VERLCQAFGP RLIQLDDVTY HGFPSLQALA GPEVEAHLRK LGLGYRARYV DATA SEQUENCE SASARAILEE QGGLAWLQQL RESSYEEAHK ALCILPGVGT KVADCICLMA DATA SEQUENCE LDKPQAVPVD VHMWHIAQRD YSWHPTTSQA KGPSPQTNKE LGNFFRSLWG DATA SEQUENCE PYAGWAQAVL FSADL 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.545 174.600 -0.092 0.000 1.055 9 S CA 0.000 58.157 58.200 -0.072 0.000 1.107 9 S CB 0.000 63.155 63.200 -0.075 0.000 0.593 10 E N 1.248 121.284 120.200 -0.274 0.000 2.445 10 E HA 0.213 4.561 4.350 -0.002 0.000 0.189 10 E C -0.303 176.239 176.600 -0.096 0.000 1.069 10 E CA -0.149 56.113 56.400 -0.229 0.000 0.871 10 E CB -0.175 29.324 29.700 -0.334 0.000 0.991 10 E HN 0.624 nan 8.360 nan 0.000 0.481 11 F N 0.426 120.392 119.950 0.027 0.000 2.492 11 F HA 0.531 5.057 4.527 -0.003 0.000 0.327 11 F C 1.147 176.952 175.800 0.008 0.000 1.079 11 F CA -0.205 57.799 58.000 0.006 0.000 0.967 11 F CB 2.066 41.065 39.000 -0.002 0.000 1.169 11 F HN 0.159 nan 8.300 nan 0.000 0.472 12 G N 1.181 110.081 108.800 0.167 0.000 2.698 12 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.225 12 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.225 12 G C -1.349 173.540 174.900 -0.018 0.000 1.345 12 G CA -0.978 44.142 45.100 0.034 0.000 0.871 12 G HN 0.823 nan 8.290 nan 0.000 0.540 13 H N 0.892 120.028 119.070 0.110 0.000 2.652 13 H HA 0.541 5.095 4.556 -0.003 0.000 0.349 13 H C 1.365 176.850 175.328 0.262 0.000 1.099 13 H CA 0.261 56.413 56.048 0.174 0.000 1.417 13 H CB 0.558 30.417 29.762 0.161 0.000 1.457 13 H HN 0.588 nan 8.280 nan 0.000 0.568 14 R N 1.067 121.885 120.500 0.530 0.000 2.543 14 R HA 0.409 4.747 4.340 -0.002 0.000 0.268 14 R C -0.249 176.362 176.300 0.518 0.000 1.067 14 R CA -0.570 55.803 56.100 0.456 0.000 1.142 14 R CB 0.893 31.430 30.300 0.395 0.000 1.110 14 R HN 0.772 nan 8.270 nan 0.000 0.549 15 T N -1.914 112.891 114.554 0.419 0.000 2.896 15 T HA 0.183 4.531 4.350 -0.002 0.000 0.297 15 T C 0.591 175.348 174.700 0.095 0.000 1.108 15 T CA -0.950 61.249 62.100 0.166 0.000 1.004 15 T CB 1.388 70.136 68.868 -0.199 0.000 1.159 15 T HN 0.366 nan 8.240 nan 0.000 0.499 16 L N 1.679 122.707 121.223 -0.325 0.000 2.079 16 L HA 0.106 4.444 4.340 -0.002 0.000 0.210 16 L C 2.581 179.207 176.870 -0.407 0.000 1.081 16 L CA 2.592 56.870 54.840 -0.937 0.000 0.752 16 L CB -1.315 40.197 42.059 -0.913 0.000 0.896 16 L HN 0.961 nan 8.230 nan 0.000 0.433 17 A N -1.443 121.260 122.820 -0.195 0.000 1.930 17 A HA -0.118 4.201 4.320 -0.002 0.000 0.215 17 A C 2.469 180.029 177.584 -0.041 0.000 1.176 17 A CA 1.519 53.490 52.037 -0.109 0.000 0.632 17 A CB -0.866 18.087 19.000 -0.079 0.000 0.819 17 A HN 0.615 nan 8.150 nan 0.000 0.445 18 S N -0.163 115.539 115.700 0.002 0.000 2.371 18 S HA -0.075 4.393 4.470 -0.002 0.000 0.224 18 S C 1.220 175.867 174.600 0.079 0.000 1.029 18 S CA 1.663 59.889 58.200 0.044 0.000 0.978 18 S CB -0.814 62.425 63.200 0.065 0.000 0.833 18 S HN 0.841 nan 8.310 nan 0.000 0.466 19 T N -1.853 112.799 114.554 0.162 0.000 3.532 19 T HA 0.541 4.890 4.350 -0.002 0.000 0.241 19 T C -2.243 172.624 174.700 0.277 0.000 1.238 19 T CA -1.455 60.759 62.100 0.189 0.000 1.405 19 T CB 1.016 70.005 68.868 0.201 0.000 0.971 19 T HN 0.008 nan 8.240 nan 0.000 0.640 20 P HA -0.211 nan 4.420 nan 0.000 0.217 20 P C 1.886 179.307 177.300 0.201 0.000 1.162 20 P CA 1.972 65.142 63.100 0.116 0.000 0.901 20 P CB -0.135 31.578 31.700 0.022 0.000 0.793 21 A N -1.332 121.567 122.820 0.132 0.000 2.131 21 A HA -0.142 4.177 4.320 -0.002 0.000 0.220 21 A C 1.881 179.528 177.584 0.105 0.000 1.158 21 A CA 1.289 53.386 52.037 0.101 0.000 0.665 21 A CB -1.449 17.582 19.000 0.053 0.000 0.795 21 A HN 0.198 nan 8.150 nan 0.000 0.460 22 L N -2.137 119.168 121.223 0.137 0.000 2.653 22 L HA 0.161 4.500 4.340 -0.002 0.000 0.231 22 L C -0.213 176.597 176.870 -0.099 0.000 1.153 22 L CA -0.589 54.241 54.840 -0.017 0.000 0.933 22 L CB 0.004 41.985 42.059 -0.129 0.000 1.175 22 L HN 0.462 nan 8.230 nan 0.000 0.473 23 W N 0.105 121.411 121.300 0.011 0.000 2.639 23 W HA 0.661 5.319 4.660 -0.003 0.000 0.347 23 W C 0.075 176.650 176.519 0.094 0.000 1.067 23 W CA -0.377 57.005 57.345 0.062 0.000 1.218 23 W CB 1.434 30.935 29.460 0.069 0.000 1.393 23 W HN -0.201 nan 8.180 nan 0.000 0.557 24 A N 1.390 124.433 122.820 0.371 0.000 2.479 24 A HA 0.901 5.219 4.320 -0.002 0.000 0.296 24 A C -0.784 176.992 177.584 0.322 0.000 1.121 24 A CA -0.681 51.518 52.037 0.271 0.000 0.743 24 A CB 1.372 20.483 19.000 0.185 0.000 1.323 24 A HN 0.609 nan 8.150 nan 0.000 0.415 25 S N -0.419 115.401 115.700 0.199 0.000 2.599 25 S HA 0.835 5.303 4.470 -0.002 0.000 0.287 25 S C -0.922 173.687 174.600 0.015 0.000 1.105 25 S CA -0.554 57.693 58.200 0.078 0.000 0.899 25 S CB 1.240 64.430 63.200 -0.016 0.000 1.100 25 S HN 0.620 nan 8.310 nan 0.000 0.482 26 I N 1.427 121.965 120.570 -0.055 0.000 2.466 26 I HA 0.389 4.558 4.170 -0.002 0.000 0.289 26 I C -2.781 173.281 176.117 -0.093 0.000 1.026 26 I CA -2.649 58.622 61.300 -0.049 0.000 1.078 26 I CB 2.433 40.408 38.000 -0.042 0.000 1.249 26 I HN 0.374 nan 8.210 nan 0.000 0.429 27 P HA -0.011 nan 4.420 nan 0.000 0.262 27 P C -0.865 176.380 177.300 -0.092 0.000 1.199 27 P CA 0.100 63.154 63.100 -0.077 0.000 0.763 27 P CB 0.214 31.884 31.700 -0.050 0.000 0.790 28 C N 6.935 126.166 119.300 -0.115 0.000 3.096 28 C HA 0.304 4.762 4.460 -0.002 0.000 0.391 28 C C -2.857 172.055 174.990 -0.130 0.000 1.085 28 C CA -1.718 57.225 59.018 -0.125 0.000 1.289 28 C CB 0.469 28.113 27.740 -0.160 0.000 1.685 28 C HN 0.450 nan 8.230 nan 0.000 0.515 29 P HA 0.243 nan 4.420 nan 0.000 0.274 29 P C 0.511 177.743 177.300 -0.113 0.000 1.231 29 P CA 0.099 63.138 63.100 -0.101 0.000 0.790 29 P CB 0.804 32.451 31.700 -0.088 0.000 0.951 30 R N 0.968 121.405 120.500 -0.105 0.000 2.303 30 R HA -0.092 4.246 4.340 -0.002 0.000 0.225 30 R C 2.098 178.330 176.300 -0.113 0.000 1.114 30 R CA 1.715 57.750 56.100 -0.107 0.000 1.007 30 R CB -0.529 29.719 30.300 -0.086 0.000 0.861 30 R HN 0.620 nan 8.270 nan 0.000 0.471 31 S N 0.195 115.824 115.700 -0.119 0.000 2.453 31 S HA -0.033 4.436 4.470 -0.002 0.000 0.231 31 S C 1.511 176.011 174.600 -0.166 0.000 1.005 31 S CA 0.576 58.687 58.200 -0.148 0.000 0.949 31 S CB 0.215 63.330 63.200 -0.143 0.000 0.774 31 S HN 0.192 nan 8.310 nan 0.000 0.510 32 E N 0.403 120.523 120.200 -0.132 0.000 2.415 32 E HA 0.390 4.739 4.350 -0.002 0.000 0.197 32 E C 0.111 176.654 176.600 -0.095 0.000 1.007 32 E CA 0.118 56.453 56.400 -0.108 0.000 0.890 32 E CB 0.609 30.251 29.700 -0.096 0.000 0.891 32 E HN 0.464 nan 8.360 nan 0.000 0.496 33 L N 0.427 121.572 121.223 -0.130 0.000 2.611 33 L HA 0.336 4.675 4.340 -0.002 0.000 0.260 33 L C -1.496 175.272 176.870 -0.170 0.000 0.924 33 L CA -0.284 54.457 54.840 -0.165 0.000 0.901 33 L CB 1.792 43.679 42.059 -0.287 0.000 1.369 33 L HN -0.233 nan 8.230 nan 0.000 0.415 34 R N 5.499 125.910 120.500 -0.148 0.000 2.415 34 R HA 0.320 4.659 4.340 -0.002 0.000 0.292 34 R C 0.794 176.978 176.300 -0.193 0.000 1.295 34 R CA -0.448 55.573 56.100 -0.131 0.000 1.137 34 R CB 1.439 31.701 30.300 -0.064 0.000 1.135 34 R HN 0.746 nan 8.270 nan 0.000 0.560 35 L N 1.386 122.449 121.223 -0.268 0.000 2.051 35 L HA -0.312 4.027 4.340 -0.002 0.000 0.214 35 L C 2.044 178.554 176.870 -0.600 0.000 1.076 35 L CA 1.885 56.447 54.840 -0.464 0.000 0.758 35 L CB -0.294 41.495 42.059 -0.450 0.000 0.890 35 L HN 0.590 nan 8.230 nan 0.000 0.433 36 D N -0.474 119.780 120.400 -0.244 0.000 2.350 36 D HA -0.167 4.471 4.640 -0.002 0.000 0.216 36 D C 1.953 178.197 176.300 -0.093 0.000 0.968 36 D CA 0.875 54.839 54.000 -0.060 0.000 0.894 36 D CB 0.088 41.027 40.800 0.232 0.000 0.909 36 D HN 0.270 nan 8.370 nan 0.000 0.520 37 L N -0.015 121.137 121.223 -0.119 0.000 2.470 37 L HA 0.111 4.449 4.340 -0.002 0.000 0.219 37 L C 2.298 179.099 176.870 -0.115 0.000 1.071 37 L CA 0.414 55.224 54.840 -0.050 0.000 0.850 37 L CB 0.417 42.489 42.059 0.020 0.000 1.040 37 L HN -0.096 nan 8.230 nan 0.000 0.475 38 V N -1.712 118.077 119.914 -0.210 0.000 2.690 38 V HA -0.039 4.079 4.120 -0.002 0.000 0.240 38 V C 2.077 177.997 176.094 -0.291 0.000 1.078 38 V CA 0.396 62.565 62.300 -0.219 0.000 1.102 38 V CB -0.069 31.643 31.823 -0.184 0.000 0.800 38 V HN 0.141 nan 8.190 nan 0.000 0.479 39 L N 0.974 121.917 121.223 -0.467 0.000 2.131 39 L HA -0.030 4.309 4.340 -0.002 0.000 0.210 39 L C -0.222 176.502 176.870 -0.244 0.000 1.092 39 L CA 2.182 56.733 54.840 -0.482 0.000 0.759 39 L CB -1.620 39.910 42.059 -0.882 0.000 0.903 39 L HN 0.400 nan 8.230 nan 0.000 0.435 40 P HA 0.116 nan 4.420 nan 0.000 0.280 40 P C 0.878 178.151 177.300 -0.044 0.000 1.431 40 P CA 0.371 63.465 63.100 -0.010 0.000 1.058 40 P CB 0.338 32.137 31.700 0.165 0.000 1.521 41 S N -0.862 114.772 115.700 -0.110 0.000 2.603 41 S HA 0.234 4.702 4.470 -0.002 0.000 0.229 41 S C 1.600 176.126 174.600 -0.123 0.000 0.972 41 S CA 0.783 58.928 58.200 -0.091 0.000 0.935 41 S CB -1.201 61.947 63.200 -0.087 0.000 0.769 41 S HN 0.286 nan 8.310 nan 0.000 0.536 42 G N 0.349 109.009 108.800 -0.233 0.000 2.148 42 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.203 42 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.203 42 G C 0.553 175.182 174.900 -0.450 0.000 0.993 42 G CA 0.286 45.169 45.100 -0.363 0.000 0.661 42 G HN 0.514 nan 8.290 nan 0.000 0.518 43 Q N -0.159 119.424 119.800 -0.362 0.000 2.063 43 Q HA 0.284 4.623 4.340 -0.002 0.000 0.194 43 Q C 1.594 177.412 176.000 -0.303 0.000 0.974 43 Q CA 1.238 56.949 55.803 -0.154 0.000 0.827 43 Q CB 0.134 28.780 28.738 -0.153 0.000 0.902 43 Q HN 0.531 nan 8.270 nan 0.000 0.462 44 S N -0.883 114.610 115.700 -0.345 0.000 2.593 44 S HA 0.409 4.877 4.470 -0.002 0.000 0.297 44 S C -0.725 173.639 174.600 -0.392 0.000 1.112 44 S CA -0.765 57.335 58.200 -0.167 0.000 1.043 44 S CB 0.598 63.944 63.200 0.243 0.000 1.054 44 S HN 0.200 nan 8.310 nan 0.000 0.516 45 F N 2.153 122.180 119.950 0.129 0.000 2.850 45 F HA 0.508 5.033 4.527 -0.002 0.000 0.329 45 F C 1.391 177.276 175.800 0.142 0.000 1.182 45 F CA -0.564 57.507 58.000 0.118 0.000 1.270 45 F CB 0.429 39.447 39.000 0.029 0.000 0.979 45 F HN 0.434 nan 8.300 nan 0.000 0.506 46 R N -0.809 119.861 120.500 0.284 0.000 2.596 46 R HA 0.153 4.491 4.340 -0.002 0.000 0.369 46 R C -1.177 175.091 176.300 -0.053 0.000 1.042 46 R CA -0.033 56.132 56.100 0.109 0.000 1.120 46 R CB 0.273 30.593 30.300 0.032 0.000 1.353 46 R HN 0.210 nan 8.270 nan 0.000 0.564 47 W N 1.255 122.723 121.300 0.280 0.000 2.573 47 W HA 0.451 5.110 4.660 -0.003 0.000 0.326 47 W C 0.416 177.202 176.519 0.446 0.000 1.049 47 W CA -0.586 56.983 57.345 0.373 0.000 1.220 47 W CB 1.189 30.861 29.460 0.354 0.000 1.373 47 W HN -0.398 nan 8.180 nan 0.000 0.507 48 R N 1.645 122.525 120.500 0.635 0.000 2.628 48 R HA 0.176 4.515 4.340 -0.002 0.000 0.288 48 R C -0.864 175.530 176.300 0.156 0.000 0.980 48 R CA -1.138 55.185 56.100 0.372 0.000 0.891 48 R CB 2.112 32.527 30.300 0.191 0.000 1.188 48 R HN 0.624 nan 8.270 nan 0.000 0.450 49 E N 3.209 123.226 120.200 -0.305 0.000 1.892 49 E HA 0.004 4.352 4.350 -0.002 0.000 0.271 49 E C 0.430 176.829 176.600 -0.334 0.000 1.146 49 E CA -0.135 55.801 56.400 -0.774 0.000 1.096 49 E CB 0.486 29.415 29.700 -1.285 0.000 1.155 49 E HN 0.286 nan 8.360 nan 0.000 0.458 50 Q N 0.455 120.131 119.800 -0.208 0.000 2.096 50 Q HA -0.064 4.274 4.340 -0.002 0.000 0.204 50 Q C 0.268 176.175 176.000 -0.155 0.000 0.982 50 Q CA 0.958 56.630 55.803 -0.219 0.000 0.850 50 Q CB 0.104 28.547 28.738 -0.491 0.000 0.901 50 Q HN 0.258 nan 8.270 nan 0.000 0.422 51 S N 1.660 117.290 115.700 -0.117 0.000 2.537 51 S HA 0.384 4.853 4.470 -0.002 0.000 0.301 51 S C -2.543 172.016 174.600 -0.068 0.000 1.092 51 S CA -1.367 56.778 58.200 -0.093 0.000 1.048 51 S CB 2.052 65.149 63.200 -0.171 0.000 1.053 51 S HN 0.036 nan 8.310 nan 0.000 0.501 52 P HA 0.106 nan 4.420 nan 0.000 0.261 52 P C 0.284 177.644 177.300 0.101 0.000 1.183 52 P CA 0.814 63.902 63.100 -0.020 0.000 0.761 52 P CB 0.326 32.026 31.700 -0.000 0.000 0.785 53 A N 2.419 125.240 122.820 0.002 0.000 2.979 53 A HA -0.224 4.095 4.320 -0.002 0.000 0.260 53 A C -0.242 177.347 177.584 0.009 0.000 1.282 53 A CA 1.047 53.127 52.037 0.072 0.000 0.971 53 A CB -3.020 16.040 19.000 0.100 0.000 1.124 53 A HN 0.755 nan 8.150 nan 0.000 0.826 54 H N -1.879 117.102 119.070 -0.147 0.000 2.646 54 H HA 0.542 5.096 4.556 -0.002 0.000 0.328 54 H C -0.633 174.644 175.328 -0.085 0.000 0.998 54 H CA -0.188 55.887 56.048 0.045 0.000 1.225 54 H CB 0.516 30.351 29.762 0.122 0.000 1.457 54 H HN 0.462 nan 8.280 nan 0.000 0.505 55 W N 2.247 123.755 121.300 0.347 0.000 2.478 55 W HA 0.622 5.281 4.660 -0.002 0.000 0.318 55 W C -0.192 176.703 176.519 0.627 0.000 1.062 55 W CA -0.471 57.131 57.345 0.428 0.000 1.210 55 W CB 1.463 31.121 29.460 0.330 0.000 1.325 55 W HN 0.370 nan 8.180 nan 0.000 0.496 56 S N 1.380 117.544 115.700 0.773 0.000 2.532 56 S HA 0.939 5.407 4.470 -0.002 0.000 0.301 56 S C -0.046 174.767 174.600 0.354 0.000 1.083 56 S CA -0.656 57.910 58.200 0.610 0.000 1.025 56 S CB 1.878 65.324 63.200 0.410 0.000 1.056 56 S HN 0.754 nan 8.310 nan 0.000 0.494 57 G N 0.180 108.881 108.800 -0.165 0.000 2.349 57 G HA2 0.442 4.400 3.960 -0.002 0.000 0.294 57 G HA3 0.442 4.400 3.960 -0.002 0.000 0.294 57 G C -1.935 172.599 174.900 -0.610 0.000 1.380 57 G CA -0.579 44.068 45.100 -0.755 0.000 0.811 57 G HN 0.641 nan 8.290 nan 0.000 0.519 58 V N 0.734 120.366 119.914 -0.471 0.000 2.407 58 V HA 0.701 4.819 4.120 -0.002 0.000 0.278 58 V C 0.064 176.052 176.094 -0.176 0.000 1.037 58 V CA -0.508 61.690 62.300 -0.170 0.000 0.900 58 V CB 1.060 32.872 31.823 -0.018 0.000 0.983 58 V HN 0.738 nan 8.190 nan 0.000 0.459 59 L N 4.762 125.998 121.223 0.021 0.000 2.438 59 L HA 0.734 5.073 4.340 -0.002 0.000 0.270 59 L C 0.486 177.411 176.870 0.093 0.000 0.972 59 L CA -0.356 54.426 54.840 -0.097 0.000 0.831 59 L CB 1.605 43.483 42.059 -0.301 0.000 1.273 59 L HN 0.942 nan 8.230 nan 0.000 0.405 60 A N 2.416 125.253 122.820 0.028 0.000 2.791 60 A HA -0.203 4.115 4.320 -0.002 0.000 0.292 60 A C 0.551 178.216 177.584 0.136 0.000 1.487 60 A CA 1.246 53.345 52.037 0.104 0.000 0.760 60 A CB -2.300 16.790 19.000 0.150 0.000 1.031 60 A HN 1.263 nan 8.150 nan 0.000 0.503 61 D N -2.326 118.139 120.400 0.108 0.000 3.012 61 D HA -0.201 4.438 4.640 -0.002 0.000 0.222 61 D C 0.090 176.435 176.300 0.074 0.000 1.167 61 D CA 2.171 56.225 54.000 0.091 0.000 0.854 61 D CB -1.514 39.335 40.800 0.081 0.000 1.107 61 D HN 1.242 nan 8.370 nan 0.000 0.421 62 Q N -1.669 118.193 119.800 0.103 0.000 2.456 62 Q HA 0.644 4.983 4.340 -0.002 0.000 0.284 62 Q C -0.637 175.375 176.000 0.020 0.000 1.061 62 Q CA -0.863 54.949 55.803 0.014 0.000 0.799 62 Q CB 2.906 31.604 28.738 -0.067 0.000 1.445 62 Q HN 0.206 nan 8.270 nan 0.000 0.411 63 V N 1.272 121.116 119.914 -0.117 0.000 2.465 63 V HA 0.360 4.478 4.120 -0.002 0.000 0.279 63 V C -1.035 175.063 176.094 0.007 0.000 1.045 63 V CA -0.100 62.114 62.300 -0.143 0.000 0.938 63 V CB 0.211 31.761 31.823 -0.455 0.000 0.986 63 V HN 0.595 nan 8.190 nan 0.000 0.467 64 W N 1.820 123.166 121.300 0.077 0.000 2.902 64 W HA 0.697 5.356 4.660 -0.003 0.000 0.346 64 W C -0.185 176.554 176.519 0.366 0.000 1.139 64 W CA -0.537 56.927 57.345 0.199 0.000 1.139 64 W CB 1.915 31.520 29.460 0.241 0.000 1.439 64 W HN 0.333 nan 8.180 nan 0.000 0.558 65 T N 2.764 117.676 114.554 0.597 0.000 2.848 65 T HA 0.706 5.055 4.350 -0.002 0.000 0.285 65 T C -0.859 174.208 174.700 0.611 0.000 0.995 65 T CA -0.648 61.829 62.100 0.628 0.000 0.970 65 T CB 0.698 69.920 68.868 0.589 0.000 0.976 65 T HN 0.131 nan 8.240 nan 0.000 0.441 66 L N 1.941 123.552 121.223 0.647 0.000 2.354 66 L HA 0.899 5.237 4.340 -0.002 0.000 0.269 66 L C -0.007 177.120 176.870 0.427 0.000 1.005 66 L CA -0.830 54.315 54.840 0.508 0.000 0.819 66 L CB 2.399 44.632 42.059 0.290 0.000 1.311 66 L HN 0.601 nan 8.230 nan 0.000 0.423 67 T N 1.160 115.886 114.554 0.287 0.000 3.012 67 T HA 0.387 4.736 4.350 -0.002 0.000 0.330 67 T C -1.782 172.944 174.700 0.044 0.000 1.321 67 T CA -0.624 61.487 62.100 0.019 0.000 1.067 67 T CB 1.646 70.205 68.868 -0.515 0.000 1.235 67 T HN 0.721 nan 8.240 nan 0.000 0.479 68 Q N 2.038 121.837 119.800 -0.000 0.000 2.348 68 Q HA 0.821 5.159 4.340 -0.002 0.000 0.271 68 Q C -0.102 175.904 176.000 0.011 0.000 1.067 68 Q CA -1.005 54.788 55.803 -0.017 0.000 0.839 68 Q CB 2.142 30.826 28.738 -0.091 0.000 1.354 68 Q HN 0.703 nan 8.270 nan 0.000 0.447 69 T N -1.127 113.437 114.554 0.017 0.000 2.061 69 T HA 0.216 4.565 4.350 -0.002 0.000 0.190 69 T C 0.849 175.538 174.700 -0.018 0.000 0.781 69 T CA 0.414 62.529 62.100 0.026 0.000 1.192 69 T CB -0.422 68.510 68.868 0.106 0.000 2.891 69 T HN 0.629 nan 8.240 nan 0.000 0.450 70 E N 1.675 121.869 120.200 -0.010 0.000 1.993 70 E HA 0.017 4.365 4.350 -0.002 0.000 0.198 70 E C 1.605 178.173 176.600 -0.054 0.000 0.999 70 E CA 1.456 57.839 56.400 -0.029 0.000 0.850 70 E CB -0.872 28.819 29.700 -0.016 0.000 0.796 70 E HN 0.509 nan 8.360 nan 0.000 0.482 71 E N -0.173 119.992 120.200 -0.058 0.000 2.693 71 E HA 0.213 4.561 4.350 -0.002 0.000 0.214 71 E C -0.524 176.010 176.600 -0.110 0.000 0.990 71 E CA -0.280 56.074 56.400 -0.077 0.000 1.047 71 E CB 0.411 30.077 29.700 -0.057 0.000 1.039 71 E HN 0.228 nan 8.360 nan 0.000 0.475 72 Q N 0.027 119.735 119.800 -0.154 0.000 2.413 72 Q HA 0.508 4.847 4.340 -0.002 0.000 0.276 72 Q C -0.882 174.892 176.000 -0.378 0.000 1.099 72 Q CA -0.617 55.016 55.803 -0.284 0.000 0.814 72 Q CB 2.759 31.258 28.738 -0.400 0.000 1.379 72 Q HN 0.232 nan 8.270 nan 0.000 0.436 73 L N 3.057 124.056 121.223 -0.373 0.000 2.316 73 L HA 0.377 4.716 4.340 -0.002 0.000 0.280 73 L C -0.849 175.871 176.870 -0.249 0.000 1.006 73 L CA -0.518 54.157 54.840 -0.276 0.000 0.836 73 L CB 0.724 42.644 42.059 -0.230 0.000 1.221 73 L HN 0.569 nan 8.230 nan 0.000 0.418 74 H N 3.454 122.592 119.070 0.113 0.000 2.527 74 H HA 0.310 4.865 4.556 -0.002 0.000 0.321 74 H C -0.608 175.076 175.328 0.593 0.000 1.087 74 H CA -0.302 55.941 56.048 0.326 0.000 1.337 74 H CB 1.454 31.311 29.762 0.158 0.000 1.440 74 H HN 0.575 nan 8.280 nan 0.000 0.490 75 C N 2.078 121.777 119.300 0.665 0.000 2.634 75 C HA 0.554 5.013 4.460 -0.002 0.000 0.313 75 C C 0.630 175.655 174.990 0.057 0.000 1.198 75 C CA -0.702 58.585 59.018 0.449 0.000 1.605 75 C CB 1.840 29.823 27.740 0.406 0.000 2.196 75 C HN 0.820 nan 8.230 nan 0.000 0.486 76 T N 1.085 115.456 114.554 -0.305 0.000 2.971 76 T HA 0.613 4.961 4.350 -0.002 0.000 0.304 76 T C -1.571 172.710 174.700 -0.699 0.000 1.038 76 T CA -0.241 61.361 62.100 -0.831 0.000 1.007 76 T CB 1.361 69.132 68.868 -1.829 0.000 1.055 76 T HN 0.755 nan 8.240 nan 0.000 0.451 77 V N 6.264 125.601 119.914 -0.961 0.000 2.628 77 V HA 0.692 4.810 4.120 -0.002 0.000 0.306 77 V C -1.691 173.876 176.094 -0.879 0.000 1.045 77 V CA -0.724 60.845 62.300 -1.219 0.000 0.905 77 V CB 1.545 32.251 31.823 -1.862 0.000 0.997 77 V HN 0.950 nan 8.190 nan 0.000 0.436 78 Y N 6.482 126.472 120.300 -0.518 0.000 2.491 78 Y HA 0.578 5.127 4.550 -0.002 0.000 0.334 78 Y C 0.892 176.610 175.900 -0.303 0.000 0.969 78 Y CA -0.666 57.233 58.100 -0.336 0.000 1.241 78 Y CB 0.721 39.018 38.460 -0.272 0.000 1.105 78 Y HN 0.520 nan 8.280 nan 0.000 0.503 84 Q N -0.969 118.820 119.800 -0.020 0.000 2.336 84 Q HA 0.349 4.687 4.340 -0.002 0.000 0.332 84 Q C 0.028 176.002 176.000 -0.042 0.000 1.265 84 Q CA 1.420 57.208 55.803 -0.025 0.000 0.828 84 Q CB -2.477 26.248 28.738 -0.021 0.000 0.984 84 Q HN 2.275 nan 8.270 nan 0.000 0.317 85 A N 1.349 124.140 122.820 -0.049 0.000 2.482 85 A HA 0.853 5.171 4.320 -0.002 0.000 0.249 85 A C 1.061 178.595 177.584 -0.084 0.000 1.114 85 A CA 1.054 53.041 52.037 -0.083 0.000 0.797 85 A CB 0.131 19.079 19.000 -0.087 0.000 1.067 85 A HN 2.798 nan 8.150 nan 0.000 0.514 86 S N -1.445 114.184 115.700 -0.118 0.000 2.756 86 S HA 0.398 4.866 4.470 -0.002 0.000 0.295 86 S C -0.507 174.015 174.600 -0.131 0.000 0.945 86 S CA -0.400 57.743 58.200 -0.094 0.000 0.838 86 S CB -0.001 63.159 63.200 -0.065 0.000 1.042 86 S HN 1.586 nan 8.310 nan 0.000 0.467 87 R N 0.726 121.171 120.500 -0.091 0.000 2.802 87 R HA 0.329 4.667 4.340 -0.002 0.000 0.264 87 R C -2.662 173.586 176.300 -0.088 0.000 0.996 87 R CA -0.584 55.462 56.100 -0.090 0.000 1.123 87 R CB -1.336 28.967 30.300 0.005 0.000 0.996 87 R HN 0.377 nan 8.270 nan 0.000 0.444 88 P HA -0.046 nan 4.420 nan 0.000 0.266 88 P C -0.345 176.988 177.300 0.055 0.000 1.193 88 P CA 0.214 63.311 63.100 -0.005 0.000 0.770 88 P CB 0.674 32.499 31.700 0.208 0.000 0.836 89 T N 0.240 114.832 114.554 0.062 0.000 2.847 89 T HA 0.297 4.645 4.350 -0.002 0.000 0.279 89 T C -1.831 172.926 174.700 0.096 0.000 0.984 89 T CA -1.824 60.314 62.100 0.063 0.000 0.988 89 T CB 0.175 69.070 68.868 0.044 0.000 1.040 89 T HN 0.124 nan 8.240 nan 0.000 0.528 90 P HA -0.115 nan 4.420 nan 0.000 0.216 90 P C 1.111 178.461 177.300 0.083 0.000 1.157 90 P CA 1.248 64.391 63.100 0.071 0.000 0.880 90 P CB 0.014 31.745 31.700 0.052 0.000 0.791 91 D N -0.643 119.807 120.400 0.084 0.000 2.123 91 D HA -0.115 4.524 4.640 -0.002 0.000 0.200 91 D C 1.853 178.232 176.300 0.131 0.000 0.976 91 D CA 0.983 55.037 54.000 0.090 0.000 0.831 91 D CB -0.373 40.472 40.800 0.076 0.000 0.974 91 D HN 0.352 nan 8.370 nan 0.000 0.469 92 E N 0.859 121.168 120.200 0.181 0.000 2.077 92 E HA -0.109 4.240 4.350 -0.002 0.000 0.193 92 E C 2.398 179.193 176.600 0.326 0.000 0.989 92 E CA 0.468 57.065 56.400 0.329 0.000 0.800 92 E CB -0.101 29.828 29.700 0.381 0.000 0.746 92 E HN 0.245 nan 8.360 nan 0.000 0.452 93 L N 0.917 122.292 121.223 0.253 0.000 2.201 93 L HA -0.174 4.164 4.340 -0.002 0.000 0.212 93 L C 2.703 179.608 176.870 0.058 0.000 1.105 93 L CA 1.033 55.956 54.840 0.139 0.000 0.775 93 L CB -0.270 41.872 42.059 0.139 0.000 0.913 93 L HN 0.121 nan 8.230 nan 0.000 0.440 94 E N 0.173 120.419 120.200 0.077 0.000 2.150 94 E HA -0.196 4.152 4.350 -0.002 0.000 0.193 94 E C 2.200 178.829 176.600 0.050 0.000 0.985 94 E CA 1.016 57.451 56.400 0.059 0.000 0.814 94 E CB -0.058 29.680 29.700 0.063 0.000 0.752 94 E HN 0.586 nan 8.360 nan 0.000 0.466 95 A N 0.073 122.922 122.820 0.048 0.000 1.930 95 A HA -0.065 4.254 4.320 -0.002 0.000 0.217 95 A C 2.523 180.089 177.584 -0.031 0.000 1.175 95 A CA 1.586 53.640 52.037 0.028 0.000 0.627 95 A CB -0.651 18.384 19.000 0.058 0.000 0.815 95 A HN 0.414 nan 8.150 nan 0.000 0.443 96 V N 0.009 119.845 119.914 -0.130 0.000 2.427 96 V HA -0.250 3.869 4.120 -0.002 0.000 0.248 96 V C 2.616 178.794 176.094 0.139 0.000 1.051 96 V CA 2.110 64.340 62.300 -0.116 0.000 1.048 96 V CB -0.817 30.853 31.823 -0.255 0.000 0.666 96 V HN 0.514 nan 8.190 nan 0.000 0.456 97 R N 0.229 120.784 120.500 0.091 0.000 2.073 97 R HA -0.128 4.211 4.340 -0.002 0.000 0.234 97 R C 2.427 178.803 176.300 0.126 0.000 1.134 97 R CA 1.405 57.576 56.100 0.118 0.000 0.952 97 R CB -0.335 30.005 30.300 0.067 0.000 0.850 97 R HN 0.487 nan 8.270 nan 0.000 0.433 98 K N -0.316 120.140 120.400 0.094 0.000 2.147 98 K HA -0.202 4.116 4.320 -0.002 0.000 0.205 98 K C 1.973 178.622 176.600 0.081 0.000 1.049 98 K CA 1.263 57.602 56.287 0.085 0.000 0.936 98 K CB -0.246 32.300 32.500 0.075 0.000 0.722 98 K HN 0.197 nan 8.250 nan 0.000 0.446 99 Y N 0.254 120.502 120.300 -0.086 0.000 2.293 99 Y HA -0.139 4.409 4.550 -0.003 0.000 0.291 99 Y C 1.300 176.987 175.900 -0.354 0.000 1.137 99 Y CA 1.314 59.269 58.100 -0.241 0.000 1.202 99 Y CB -0.037 38.197 38.460 -0.377 0.000 0.990 99 Y HN -0.082 nan 8.280 nan 0.000 0.537 100 F N 0.562 120.463 119.950 -0.081 0.000 2.727 100 F HA 0.114 4.639 4.527 -0.004 0.000 0.302 100 F C 0.596 176.357 175.800 -0.064 0.000 1.097 100 F CA 0.109 58.010 58.000 -0.165 0.000 1.330 100 F CB -0.204 38.727 39.000 -0.115 0.000 1.084 100 F HN -0.060 nan 8.300 nan 0.000 0.578 101 Q N 0.567 120.437 119.800 0.117 0.000 2.435 101 Q HA -0.253 4.086 4.340 -0.002 0.000 0.312 101 Q C 1.119 177.231 176.000 0.186 0.000 1.333 101 Q CA 0.182 56.085 55.803 0.167 0.000 0.883 101 Q CB -2.020 26.883 28.738 0.275 0.000 1.170 101 Q HN 0.573 nan 8.270 nan 0.000 0.443 102 L N -0.345 120.962 121.223 0.140 0.000 2.187 102 L HA -0.187 4.151 4.340 -0.002 0.000 0.213 102 L C 1.678 178.580 176.870 0.053 0.000 1.100 102 L CA 1.244 56.137 54.840 0.089 0.000 0.765 102 L CB -0.263 41.828 42.059 0.052 0.000 0.904 102 L HN 0.277 nan 8.230 nan 0.000 0.437 103 D N -0.275 120.155 120.400 0.051 0.000 2.309 103 D HA -0.069 4.570 4.640 -0.002 0.000 0.212 103 D C 0.584 176.877 176.300 -0.011 0.000 0.968 103 D CA 0.607 54.616 54.000 0.015 0.000 0.882 103 D CB 0.023 40.834 40.800 0.019 0.000 0.918 103 D HN 0.051 nan 8.370 nan 0.000 0.503 104 V N 1.729 121.653 119.914 0.016 0.000 2.353 104 V HA 0.092 4.211 4.120 -0.002 0.000 0.264 104 V C 0.330 176.385 176.094 -0.066 0.000 1.049 104 V CA -0.290 61.965 62.300 -0.075 0.000 0.896 104 V CB 0.967 32.741 31.823 -0.082 0.000 1.025 104 V HN -0.058 nan 8.190 nan 0.000 0.475 105 T N 6.986 121.458 114.554 -0.136 0.000 2.769 105 T HA 0.227 4.576 4.350 -0.002 0.000 0.293 105 T C 1.411 176.026 174.700 -0.142 0.000 0.931 105 T CA -0.138 61.890 62.100 -0.121 0.000 1.139 105 T CB 0.713 69.498 68.868 -0.138 0.000 0.881 105 T HN 0.411 nan 8.240 nan 0.000 0.532 106 L N 2.367 123.554 121.223 -0.060 0.000 2.141 106 L HA -0.083 4.256 4.340 -0.002 0.000 0.209 106 L C 2.867 179.683 176.870 -0.090 0.000 1.094 106 L CA 1.016 55.851 54.840 -0.008 0.000 0.763 106 L CB -0.687 41.391 42.059 0.033 0.000 0.908 106 L HN 0.791 nan 8.230 nan 0.000 0.437 107 A N -0.329 122.404 122.820 -0.145 0.000 1.892 107 A HA -0.269 4.049 4.320 -0.002 0.000 0.218 107 A C 2.236 179.771 177.584 -0.081 0.000 1.188 107 A CA 1.599 53.561 52.037 -0.126 0.000 0.631 107 A CB -0.419 18.511 19.000 -0.116 0.000 0.822 107 A HN 0.414 nan 8.150 nan 0.000 0.447 108 Q N -0.980 118.731 119.800 -0.149 0.000 2.046 108 Q HA -0.115 4.224 4.340 -0.002 0.000 0.200 108 Q C 2.120 177.955 176.000 -0.274 0.000 0.975 108 Q CA 1.137 56.825 55.803 -0.193 0.000 0.836 108 Q CB -0.555 28.035 28.738 -0.246 0.000 0.896 108 Q HN 0.544 nan 8.270 nan 0.000 0.428 109 L N -0.524 120.421 121.223 -0.463 0.000 2.046 109 L HA -0.162 4.176 4.340 -0.002 0.000 0.208 109 L C 2.215 178.467 176.870 -1.030 0.000 1.077 109 L CA 1.561 55.785 54.840 -1.026 0.000 0.747 109 L CB -1.095 40.135 42.059 -1.382 0.000 0.896 109 L HN 0.180 nan 8.230 nan 0.000 0.432 110 Y N -1.324 118.671 120.300 -0.508 0.000 2.274 110 Y HA -0.246 4.303 4.550 -0.003 0.000 0.290 110 Y C 2.861 178.752 175.900 -0.015 0.000 1.145 110 Y CA 1.578 59.679 58.100 0.000 0.000 1.203 110 Y CB -0.587 37.997 38.460 0.207 0.000 0.984 110 Y HN 0.323 nan 8.280 nan 0.000 0.533 111 H N -1.022 118.051 119.070 0.005 0.000 2.326 111 H HA -0.195 4.360 4.556 -0.001 0.000 0.301 111 H C 2.203 177.487 175.328 -0.074 0.000 1.081 111 H CA 2.144 58.187 56.048 -0.010 0.000 1.334 111 H CB -0.306 29.432 29.762 -0.040 0.000 1.385 111 H HN 0.472 nan 8.280 nan 0.000 0.504 112 H N 0.146 119.150 119.070 -0.109 0.000 2.293 112 H HA -0.157 4.397 4.556 -0.002 0.000 0.300 112 H C 2.174 177.425 175.328 -0.129 0.000 1.082 112 H CA 2.381 58.338 56.048 -0.152 0.000 1.308 112 H CB -0.602 28.984 29.762 -0.293 0.000 1.375 112 H HN 0.309 nan 8.280 nan 0.000 0.495 113 W N 0.676 121.663 121.300 -0.521 0.000 2.358 113 W HA 0.017 4.676 4.660 -0.001 0.000 0.303 113 W C 2.756 178.981 176.519 -0.489 0.000 1.208 113 W CA 1.172 58.080 57.345 -0.729 0.000 1.274 113 W CB -1.335 27.287 29.460 -1.397 0.000 1.138 113 W HN 0.458 nan 8.180 nan 0.000 0.515 114 G N 0.383 109.147 108.800 -0.061 0.000 2.422 114 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.218 114 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.218 114 G C 1.640 176.538 174.900 -0.004 0.000 1.146 114 G CA 1.707 46.886 45.100 0.132 0.000 0.769 114 G HN 0.307 nan 8.290 nan 0.000 0.547 115 S N 0.136 115.748 115.700 -0.146 0.000 2.515 115 S HA 0.012 4.480 4.470 -0.002 0.000 0.231 115 S C 1.942 176.501 174.600 -0.068 0.000 0.987 115 S CA 1.377 59.498 58.200 -0.131 0.000 0.936 115 S CB 0.084 63.180 63.200 -0.173 0.000 0.766 115 S HN 0.785 nan 8.310 nan 0.000 0.528 116 V N -2.388 117.476 119.914 -0.084 0.000 3.477 116 V HA 0.459 4.578 4.120 -0.002 0.000 0.297 116 V C -0.287 175.850 176.094 0.072 0.000 1.433 116 V CA 0.210 62.493 62.300 -0.028 0.000 1.052 116 V CB 0.294 32.058 31.823 -0.099 0.000 0.895 116 V HN 0.325 nan 8.190 nan 0.000 0.438 117 D N -0.243 120.243 120.400 0.142 0.000 2.323 117 D HA 0.374 5.012 4.640 -0.002 0.000 0.242 117 D C 0.885 177.360 176.300 0.291 0.000 1.347 117 D CA 0.232 54.402 54.000 0.284 0.000 0.988 117 D CB 1.836 42.931 40.800 0.491 0.000 1.314 117 D HN 0.011 nan 8.370 nan 0.000 0.564 118 S N 1.777 117.608 115.700 0.218 0.000 2.374 118 S HA -0.257 4.211 4.470 -0.002 0.000 0.227 118 S C 1.602 176.318 174.600 0.193 0.000 1.037 118 S CA 1.502 59.804 58.200 0.171 0.000 1.024 118 S CB -0.408 62.865 63.200 0.123 0.000 0.861 118 S HN 0.737 nan 8.310 nan 0.000 0.456 119 H N 0.188 119.332 119.070 0.122 0.000 2.387 119 H HA -0.088 4.466 4.556 -0.003 0.000 0.299 119 H C 1.780 177.186 175.328 0.129 0.000 1.099 119 H CA 1.789 57.871 56.048 0.057 0.000 1.315 119 H CB -0.409 29.290 29.762 -0.105 0.000 1.380 119 H HN 0.422 nan 8.280 nan 0.000 0.513 120 F N 0.730 120.736 119.950 0.094 0.000 2.084 120 F HA -0.162 4.363 4.527 -0.002 0.000 0.296 120 F C 2.703 178.475 175.800 -0.047 0.000 1.111 120 F CA 1.769 59.763 58.000 -0.010 0.000 1.224 120 F CB -0.580 38.459 39.000 0.066 0.000 0.991 120 F HN 0.222 nan 8.300 nan 0.000 0.471 121 Q N 0.810 120.773 119.800 0.271 0.000 2.045 121 Q HA -0.335 4.003 4.340 -0.002 0.000 0.215 121 Q C 2.309 178.314 176.000 0.008 0.000 1.026 121 Q CA 3.587 59.483 55.803 0.154 0.000 0.885 121 Q CB -0.702 28.106 28.738 0.118 0.000 0.984 121 Q HN 0.611 nan 8.270 nan 0.000 0.414 122 E N -1.460 118.714 120.200 -0.044 0.000 1.998 122 E HA -0.147 4.201 4.350 -0.002 0.000 0.196 122 E C 2.190 178.705 176.600 -0.142 0.000 1.003 122 E CA 1.161 57.515 56.400 -0.077 0.000 0.829 122 E CB -1.636 28.020 29.700 -0.073 0.000 0.777 122 E HN 0.342 nan 8.360 nan 0.000 0.460 123 V N 2.013 121.757 119.914 -0.283 0.000 2.311 123 V HA -0.332 3.786 4.120 -0.002 0.000 0.256 123 V C 2.747 178.721 176.094 -0.201 0.000 1.077 123 V CA 2.598 64.720 62.300 -0.297 0.000 1.067 123 V CB -1.245 30.247 31.823 -0.550 0.000 0.659 123 V HN 0.695 nan 8.190 nan 0.000 0.451 124 A N -1.387 121.188 122.820 -0.409 0.000 2.206 124 A HA 0.025 4.343 4.320 -0.002 0.000 0.211 124 A C 2.272 179.900 177.584 0.074 0.000 1.158 124 A CA 1.601 53.461 52.037 -0.295 0.000 0.761 124 A CB -0.499 17.939 19.000 -0.938 0.000 0.801 124 A HN 0.681 nan 8.150 nan 0.000 0.473 125 Q N -0.550 119.268 119.800 0.031 0.000 2.077 125 Q HA -0.188 4.150 4.340 -0.002 0.000 0.206 125 Q C 2.122 178.126 176.000 0.007 0.000 0.989 125 Q CA 2.681 58.510 55.803 0.042 0.000 0.853 125 Q CB -1.348 27.395 28.738 0.008 0.000 0.907 125 Q HN 0.907 nan 8.270 nan 0.000 0.418 126 K N -0.692 119.695 120.400 -0.021 0.000 2.504 126 K HA 0.479 4.797 4.320 -0.002 0.000 0.199 126 K C 0.053 176.248 176.600 -0.675 0.000 1.028 126 K CA 0.337 56.440 56.287 -0.306 0.000 1.164 126 K CB -0.344 31.922 32.500 -0.391 0.000 0.877 126 K HN 0.626 nan 8.250 nan 0.000 0.508 127 F N 0.748 120.699 119.950 0.001 0.000 2.577 127 F HA 0.234 4.759 4.527 -0.003 0.000 0.359 127 F C 0.325 176.192 175.800 0.111 0.000 1.535 127 F CA -1.031 56.985 58.000 0.027 0.000 1.093 127 F CB 0.530 39.529 39.000 -0.002 0.000 1.613 127 F HN 0.079 nan 8.300 nan 0.000 0.558 128 Q N -0.124 119.753 119.800 0.128 0.000 2.544 128 Q HA 0.454 4.792 4.340 -0.002 0.000 0.194 128 Q C 1.387 177.401 176.000 0.025 0.000 1.104 128 Q CA 0.333 56.125 55.803 -0.018 0.000 1.131 128 Q CB 0.468 29.083 28.738 -0.206 0.000 1.210 128 Q HN 0.654 nan 8.270 nan 0.000 0.639 129 G N -0.724 108.033 108.800 -0.073 0.000 2.168 129 G HA2 -0.247 3.711 3.960 -0.002 0.000 0.257 129 G HA3 -0.247 3.711 3.960 -0.002 0.000 0.257 129 G C -0.116 174.819 174.900 0.058 0.000 0.997 129 G CA 0.252 45.339 45.100 -0.022 0.000 0.708 129 G HN 0.306 nan 8.290 nan 0.000 0.520 130 V N 1.257 121.286 119.914 0.192 0.000 2.432 130 V HA 0.773 4.892 4.120 -0.002 0.000 0.275 130 V C 0.670 176.853 176.094 0.148 0.000 1.043 130 V CA 0.287 62.670 62.300 0.139 0.000 0.925 130 V CB 1.131 33.050 31.823 0.159 0.000 0.985 130 V HN 0.836 nan 8.190 nan 0.000 0.466 131 R N 4.374 124.858 120.500 -0.027 0.000 2.766 131 R HA 0.659 4.998 4.340 -0.002 0.000 0.270 131 R C -1.949 174.035 176.300 -0.526 0.000 1.035 131 R CA -1.061 54.925 56.100 -0.190 0.000 0.911 131 R CB 1.160 31.448 30.300 -0.021 0.000 1.243 131 R HN 0.342 nan 8.270 nan 0.000 0.460 132 L N 1.688 122.220 121.223 -1.152 0.000 2.334 132 L HA 0.403 4.741 4.340 -0.002 0.000 0.277 132 L C -0.323 176.167 176.870 -0.634 0.000 1.075 132 L CA -0.838 53.427 54.840 -0.958 0.000 0.804 132 L CB 1.178 42.450 42.059 -1.311 0.000 1.174 132 L HN 0.525 nan 8.230 nan 0.000 0.438 133 L N 2.846 123.759 121.223 -0.516 0.000 2.375 133 L HA 0.323 4.661 4.340 -0.002 0.000 0.271 133 L C 0.457 177.048 176.870 -0.465 0.000 1.107 133 L CA -0.294 54.164 54.840 -0.637 0.000 0.806 133 L CB 0.576 42.178 42.059 -0.761 0.000 1.146 133 L HN 0.446 nan 8.230 nan 0.000 0.447 134 R N 2.445 122.661 120.500 -0.474 0.000 2.593 134 R HA 0.291 4.629 4.340 -0.002 0.000 0.282 134 R C -0.437 175.798 176.300 -0.107 0.000 1.300 134 R CA -0.065 55.918 56.100 -0.195 0.000 1.221 134 R CB -0.180 30.069 30.300 -0.085 0.000 1.157 134 R HN 0.608 nan 8.270 nan 0.000 0.555 135 Q N 1.307 121.074 119.800 -0.055 0.000 2.249 135 Q HA 0.205 4.544 4.340 -0.002 0.000 0.226 135 Q C -0.565 175.476 176.000 0.069 0.000 0.983 135 Q CA -0.771 55.080 55.803 0.081 0.000 0.930 135 Q CB 0.948 29.733 28.738 0.077 0.000 1.193 135 Q HN 0.504 nan 8.270 nan 0.000 0.508 136 D N 1.184 121.629 120.400 0.075 0.000 2.350 136 D HA 0.063 4.702 4.640 -0.002 0.000 0.249 136 D C -1.683 174.617 176.300 0.001 0.000 1.119 136 D CA -1.540 52.484 54.000 0.039 0.000 0.886 136 D CB 1.087 41.909 40.800 0.035 0.000 1.195 136 D HN 0.235 nan 8.370 nan 0.000 0.437 137 P HA -0.138 nan 4.420 nan 0.000 0.216 137 P C 1.596 178.886 177.300 -0.017 0.000 1.150 137 P CA 0.719 63.808 63.100 -0.019 0.000 0.843 137 P CB 0.406 32.092 31.700 -0.024 0.000 0.787 138 I N -0.263 120.323 120.570 0.026 0.000 2.133 138 I HA -0.197 3.972 4.170 -0.002 0.000 0.238 138 I C 2.441 178.509 176.117 -0.083 0.000 1.074 138 I CA 1.631 63.002 61.300 0.118 0.000 1.342 138 I CB -1.604 36.551 38.000 0.259 0.000 1.053 138 I HN 0.113 nan 8.210 nan 0.000 0.404 139 E N 0.294 120.194 120.200 -0.499 0.000 2.097 139 E HA -0.300 4.048 4.350 -0.002 0.000 0.196 139 E C 2.488 178.804 176.600 -0.474 0.000 1.000 139 E CA 2.043 57.658 56.400 -1.309 0.000 0.804 139 E CB -0.147 29.014 29.700 -0.899 0.000 0.740 139 E HN 0.499 nan 8.360 nan 0.000 0.454 140 C N 0.305 119.529 119.300 -0.128 0.000 2.440 140 C HA -0.013 4.446 4.460 -0.002 0.000 0.278 140 C C 2.597 177.696 174.990 0.183 0.000 1.295 140 C CA 0.592 59.695 59.018 0.141 0.000 1.738 140 C CB -1.210 26.609 27.740 0.131 0.000 1.987 140 C HN 0.636 nan 8.230 nan 0.000 0.492 141 L N -0.526 120.687 121.223 -0.016 0.000 1.994 141 L HA -0.087 4.252 4.340 -0.002 0.000 0.208 141 L C 2.308 179.062 176.870 -0.193 0.000 1.071 141 L CA 2.147 56.891 54.840 -0.159 0.000 0.745 141 L CB -0.553 41.277 42.059 -0.382 0.000 0.892 141 L HN 0.320 nan 8.230 nan 0.000 0.431 142 F N -0.801 119.216 119.950 0.111 0.000 2.325 142 F HA -0.114 4.412 4.527 -0.003 0.000 0.299 142 F C 2.635 178.508 175.800 0.120 0.000 1.090 142 F CA 0.967 59.068 58.000 0.167 0.000 1.392 142 F CB -0.316 38.880 39.000 0.327 0.000 1.053 142 F HN 0.036 nan 8.300 nan 0.000 0.521 143 S N -0.110 115.700 115.700 0.183 0.000 2.355 143 S HA -0.139 4.329 4.470 -0.002 0.000 0.222 143 S C 1.688 176.137 174.600 -0.252 0.000 1.031 143 S CA 1.158 59.311 58.200 -0.078 0.000 0.993 143 S CB -0.556 62.556 63.200 -0.147 0.000 0.859 143 S HN 0.271 nan 8.310 nan 0.000 0.453 144 F N 1.174 121.143 119.950 0.033 0.000 2.604 144 F HA 0.210 4.735 4.527 -0.003 0.000 0.298 144 F C 1.758 177.553 175.800 -0.008 0.000 1.131 144 F CA 0.278 58.291 58.000 0.022 0.000 1.457 144 F CB -0.393 38.633 39.000 0.044 0.000 1.095 144 F HN 0.162 nan 8.300 nan 0.000 0.574 145 I N -1.362 119.277 120.570 0.115 0.000 2.546 145 I HA -0.257 3.912 4.170 -0.002 0.000 0.255 145 I C 1.651 177.813 176.117 0.074 0.000 1.163 145 I CA 0.669 62.014 61.300 0.075 0.000 1.457 145 I CB -0.386 37.667 38.000 0.088 0.000 1.092 145 I HN 0.189 nan 8.210 nan 0.000 0.434 146 C N 0.339 119.647 119.300 0.014 0.000 2.562 146 C HA 0.005 4.464 4.460 -0.002 0.000 0.266 146 C C 2.767 177.696 174.990 -0.101 0.000 1.382 146 C CA 0.639 59.622 59.018 -0.059 0.000 1.742 146 C CB -1.286 26.385 27.740 -0.115 0.000 1.812 146 C HN 0.578 nan 8.230 nan 0.000 0.559 147 S N 0.299 115.955 115.700 -0.073 0.000 2.607 147 S HA -0.024 4.444 4.470 -0.002 0.000 0.224 147 S C 0.764 175.393 174.600 0.048 0.000 0.969 147 S CA 0.291 58.471 58.200 -0.034 0.000 0.927 147 S CB -0.392 62.843 63.200 0.059 0.000 0.772 147 S HN 0.511 nan 8.310 nan 0.000 0.533 148 S N 0.351 116.094 115.700 0.071 0.000 2.516 148 S HA 0.185 4.654 4.470 -0.002 0.000 0.282 148 S C 0.833 175.513 174.600 0.134 0.000 1.286 148 S CA -0.097 58.187 58.200 0.139 0.000 1.066 148 S CB -0.819 62.530 63.200 0.249 0.000 0.884 148 S HN 0.698 nan 8.310 nan 0.000 0.491 149 C N 4.260 123.643 119.300 0.139 0.000 4.274 149 C HA -0.168 4.290 4.460 -0.002 0.000 0.297 149 C C 0.567 175.597 174.990 0.066 0.000 1.446 149 C CA 1.086 60.175 59.018 0.119 0.000 2.016 149 C CB -2.922 24.932 27.740 0.190 0.000 1.273 149 C HN 0.968 nan 8.230 nan 0.000 0.782 150 N N -0.186 118.539 118.700 0.042 0.000 2.697 150 N HA 0.596 5.334 4.740 -0.002 0.000 0.272 150 N C -0.804 174.715 175.510 0.015 0.000 1.381 150 N CA -0.569 52.488 53.050 0.011 0.000 0.797 150 N CB 1.271 39.740 38.487 -0.030 0.000 1.523 150 N HN 0.572 nan 8.380 nan 0.000 0.518 151 N N -0.732 117.974 118.700 0.010 0.000 2.381 151 N HA 0.391 5.130 4.740 -0.002 0.000 0.294 151 N C 0.480 176.018 175.510 0.046 0.000 1.216 151 N CA -0.726 52.338 53.050 0.023 0.000 0.803 151 N CB 1.150 39.648 38.487 0.019 0.000 1.372 151 N HN 0.461 nan 8.380 nan 0.000 0.500 152 I N -0.413 120.212 120.570 0.091 0.000 2.236 152 I HA -0.346 3.823 4.170 -0.002 0.000 0.249 152 I C 2.210 178.418 176.117 0.152 0.000 1.102 152 I CA 2.011 63.422 61.300 0.185 0.000 1.365 152 I CB -0.631 37.463 38.000 0.157 0.000 1.051 152 I HN 0.785 nan 8.210 nan 0.000 0.420 153 A N 0.938 123.812 122.820 0.090 0.000 1.873 153 A HA -0.202 4.117 4.320 -0.002 0.000 0.215 153 A C 2.725 180.331 177.584 0.037 0.000 1.186 153 A CA 2.365 54.445 52.037 0.072 0.000 0.616 153 A CB -0.952 18.080 19.000 0.054 0.000 0.823 153 A HN 0.405 nan 8.150 nan 0.000 0.442 154 R N 0.224 120.730 120.500 0.010 0.000 2.070 154 R HA -0.032 4.306 4.340 -0.002 0.000 0.233 154 R C 2.093 178.352 176.300 -0.069 0.000 1.137 154 R CA 1.706 57.792 56.100 -0.024 0.000 0.945 154 R CB -1.620 28.664 30.300 -0.027 0.000 0.845 154 R HN 0.637 nan 8.270 nan 0.000 0.430 155 I N 1.020 121.520 120.570 -0.117 0.000 2.151 155 I HA -0.295 3.873 4.170 -0.002 0.000 0.243 155 I C 2.629 178.574 176.117 -0.286 0.000 1.080 155 I CA 2.238 63.361 61.300 -0.295 0.000 1.339 155 I CB -0.728 36.948 38.000 -0.541 0.000 1.039 155 I HN 0.342 nan 8.210 nan 0.000 0.409 156 T N 0.544 115.044 114.554 -0.089 0.000 2.759 156 T HA -0.135 4.213 4.350 -0.002 0.000 0.269 156 T C 1.914 176.620 174.700 0.009 0.000 1.042 156 T CA 1.499 63.630 62.100 0.050 0.000 1.140 156 T CB -0.751 68.233 68.868 0.192 0.000 0.864 156 T HN 0.629 nan 8.240 nan 0.000 0.455 157 G N 1.182 109.975 108.800 -0.012 0.000 2.404 157 G HA2 -0.144 3.814 3.960 -0.002 0.000 0.215 157 G HA3 -0.144 3.814 3.960 -0.002 0.000 0.215 157 G C 1.565 176.439 174.900 -0.043 0.000 1.174 157 G CA 0.646 45.736 45.100 -0.017 0.000 0.780 157 G HN 0.394 nan 8.290 nan 0.000 0.537 158 M N 0.089 119.646 119.600 -0.071 0.000 2.065 158 M HA -0.106 4.372 4.480 -0.002 0.000 0.259 158 M C 2.693 178.948 176.300 -0.075 0.000 1.071 158 M CA 1.249 56.502 55.300 -0.079 0.000 1.109 158 M CB -0.654 31.883 32.600 -0.105 0.000 1.313 158 M HN 0.081 nan 8.290 nan 0.000 0.408 159 V N 0.432 120.292 119.914 -0.090 0.000 2.380 159 V HA -0.288 3.830 4.120 -0.002 0.000 0.251 159 V C 2.223 178.307 176.094 -0.017 0.000 1.063 159 V CA 2.276 64.555 62.300 -0.034 0.000 1.055 159 V CB -0.858 30.953 31.823 -0.020 0.000 0.657 159 V HN 0.523 nan 8.190 nan 0.000 0.455 160 E N 0.082 120.273 120.200 -0.016 0.000 2.047 160 E HA -0.199 4.150 4.350 -0.002 0.000 0.191 160 E C 2.462 179.018 176.600 -0.073 0.000 0.987 160 E CA 1.149 57.536 56.400 -0.021 0.000 0.799 160 E CB -0.058 29.639 29.700 -0.006 0.000 0.752 160 E HN 0.520 nan 8.360 nan 0.000 0.449 161 R N 0.170 120.624 120.500 -0.076 0.000 2.092 161 R HA -0.083 4.256 4.340 -0.002 0.000 0.231 161 R C 2.655 178.874 176.300 -0.135 0.000 1.119 161 R CA 1.053 57.091 56.100 -0.103 0.000 0.970 161 R CB -0.432 29.825 30.300 -0.071 0.000 0.864 161 R HN 0.267 nan 8.270 nan 0.000 0.440 162 L N 0.487 121.647 121.223 -0.106 0.000 2.042 162 L HA -0.253 4.085 4.340 -0.002 0.000 0.210 162 L C 2.044 178.818 176.870 -0.161 0.000 1.076 162 L CA 1.657 56.439 54.840 -0.097 0.000 0.749 162 L CB -0.173 41.809 42.059 -0.128 0.000 0.893 162 L HN 0.226 nan 8.230 nan 0.000 0.432 163 C N -0.756 118.407 119.300 -0.228 0.000 2.486 163 C HA -0.065 4.394 4.460 -0.002 0.000 0.279 163 C C 3.225 177.984 174.990 -0.386 0.000 1.302 163 C CA 0.893 59.752 59.018 -0.264 0.000 1.720 163 C CB -1.253 26.400 27.740 -0.145 0.000 2.030 163 C HN 0.708 nan 8.230 nan 0.000 0.490 164 Q N 0.781 120.323 119.800 -0.430 0.000 2.096 164 Q HA -0.107 4.231 4.340 -0.002 0.000 0.204 164 Q C 2.225 177.822 176.000 -0.671 0.000 0.982 164 Q CA 2.383 57.752 55.803 -0.723 0.000 0.850 164 Q CB -0.990 27.532 28.738 -0.361 0.000 0.901 164 Q HN 0.789 nan 8.270 nan 0.000 0.422 165 A N -1.187 121.327 122.820 -0.511 0.000 1.898 165 A HA 0.291 4.610 4.320 -0.002 0.000 0.214 165 A C 1.687 178.717 177.584 -0.924 0.000 1.183 165 A CA 1.440 53.037 52.037 -0.734 0.000 0.622 165 A CB -0.027 18.406 19.000 -0.946 0.000 0.824 165 A HN 0.662 nan 8.150 nan 0.000 0.444 166 F N -0.971 118.763 119.950 -0.360 0.000 2.746 166 F HA 0.347 4.873 4.527 -0.003 0.000 0.320 166 F C 1.326 176.993 175.800 -0.221 0.000 1.097 166 F CA -0.272 57.559 58.000 -0.280 0.000 1.195 166 F CB 0.183 38.999 39.000 -0.306 0.000 1.056 166 F HN 0.206 nan 8.300 nan 0.000 0.562 167 G N 0.902 109.647 108.800 -0.092 0.000 2.451 167 G HA2 0.521 4.479 3.960 -0.002 0.000 0.303 167 G HA3 0.521 4.479 3.960 -0.002 0.000 0.303 167 G C -2.797 172.183 174.900 0.132 0.000 1.166 167 G CA -1.549 43.547 45.100 -0.006 0.000 0.884 167 G HN -0.212 nan 8.290 nan 0.000 0.514 168 P HA 0.204 nan 4.420 nan 0.000 0.276 168 P C -0.178 177.199 177.300 0.128 0.000 1.230 168 P CA -0.490 62.684 63.100 0.125 0.000 0.776 168 P CB 0.722 32.465 31.700 0.072 0.000 0.888 169 R N 3.836 124.361 120.500 0.041 0.000 2.370 169 R HA 0.151 4.490 4.340 -0.002 0.000 0.309 169 R C 0.469 176.660 176.300 -0.182 0.000 1.059 169 R CA -0.040 55.897 56.100 -0.272 0.000 0.981 169 R CB -0.168 30.028 30.300 -0.173 0.000 0.972 169 R HN 0.494 nan 8.270 nan 0.000 0.437 170 L N 4.692 125.789 121.223 -0.210 0.000 2.140 170 L HA 0.235 4.573 4.340 -0.002 0.000 0.201 170 L C 0.567 177.383 176.870 -0.089 0.000 1.191 170 L CA 0.274 55.058 54.840 -0.092 0.000 0.825 170 L CB -0.273 41.764 42.059 -0.037 0.000 0.970 170 L HN 0.641 nan 8.230 nan 0.000 0.477 171 I N -3.551 116.977 120.570 -0.070 0.000 3.191 171 I HA 0.427 4.595 4.170 -0.002 0.000 0.313 171 I C -0.741 175.355 176.117 -0.034 0.000 1.193 171 I CA -0.722 60.535 61.300 -0.071 0.000 0.968 171 I CB 1.781 39.726 38.000 -0.092 0.000 1.262 171 I HN 0.107 nan 8.210 nan 0.000 0.456 172 Q N 1.878 121.635 119.800 -0.071 0.000 2.333 172 Q HA 0.701 5.039 4.340 -0.002 0.000 0.267 172 Q C -2.097 173.825 176.000 -0.130 0.000 1.012 172 Q CA -0.770 54.990 55.803 -0.072 0.000 0.824 172 Q CB 1.826 30.505 28.738 -0.098 0.000 1.290 172 Q HN 0.710 nan 8.270 nan 0.000 0.449 173 L N 4.810 125.947 121.223 -0.144 0.000 2.376 173 L HA 0.407 4.746 4.340 -0.002 0.000 0.275 173 L C 0.031 176.763 176.870 -0.230 0.000 0.987 173 L CA 0.310 54.947 54.840 -0.338 0.000 0.828 173 L CB 1.370 42.951 42.059 -0.798 0.000 1.249 173 L HN 0.883 nan 8.230 nan 0.000 0.409 174 D N 1.503 121.813 120.400 -0.149 0.000 3.528 174 D HA -0.271 4.368 4.640 -0.002 0.000 0.163 174 D C 0.246 176.517 176.300 -0.048 0.000 1.069 174 D CA 1.913 55.886 54.000 -0.044 0.000 1.082 174 D CB -0.081 40.763 40.800 0.074 0.000 0.538 174 D HN 0.824 nan 8.370 nan 0.000 0.579 175 D N 0.751 121.145 120.400 -0.010 0.000 2.491 175 D HA 0.258 4.897 4.640 -0.002 0.000 0.228 175 D C -0.026 176.246 176.300 -0.046 0.000 1.183 175 D CA -0.058 53.922 54.000 -0.033 0.000 0.827 175 D CB -0.020 40.767 40.800 -0.023 0.000 0.989 175 D HN 0.108 nan 8.370 nan 0.000 0.494 176 V N 0.749 120.632 119.914 -0.052 0.000 2.357 176 V HA 0.350 4.469 4.120 -0.002 0.000 0.284 176 V C 0.100 176.056 176.094 -0.231 0.000 1.018 176 V CA -0.537 61.675 62.300 -0.147 0.000 0.841 176 V CB 1.612 33.362 31.823 -0.122 0.000 0.991 176 V HN 0.095 nan 8.190 nan 0.000 0.437 177 T N 5.226 119.638 114.554 -0.236 0.000 2.767 177 T HA 0.560 4.908 4.350 -0.002 0.000 0.284 177 T C -0.636 173.876 174.700 -0.313 0.000 0.973 177 T CA -0.164 61.815 62.100 -0.203 0.000 0.996 177 T CB 0.425 69.227 68.868 -0.109 0.000 0.927 177 T HN 0.385 nan 8.240 nan 0.000 0.456 178 Y N 1.916 122.109 120.300 -0.179 0.000 2.310 178 Y HA 0.446 4.994 4.550 -0.002 0.000 0.326 178 Y C 0.771 176.483 175.900 -0.312 0.000 1.151 178 Y CA -0.392 57.623 58.100 -0.141 0.000 1.195 178 Y CB 0.851 39.244 38.460 -0.113 0.000 1.210 178 Y HN 0.682 nan 8.280 nan 0.000 0.483 179 H N -0.146 118.971 119.070 0.077 0.000 2.690 179 H HA 0.529 5.083 4.556 -0.003 0.000 0.368 179 H C 0.188 175.553 175.328 0.062 0.000 1.150 179 H CA -0.716 55.352 56.048 0.034 0.000 1.174 179 H CB 1.607 31.351 29.762 -0.030 0.000 1.684 179 H HN 0.865 nan 8.280 nan 0.000 0.538 180 G N 1.012 109.913 108.800 0.169 0.000 2.537 180 G HA2 0.234 4.192 3.960 -0.002 0.000 0.273 180 G HA3 0.234 4.192 3.960 -0.002 0.000 0.273 180 G C -0.659 174.343 174.900 0.171 0.000 1.189 180 G CA -0.422 44.773 45.100 0.160 0.000 0.881 180 G HN 0.482 nan 8.290 nan 0.000 0.535 181 F N 1.364 121.366 119.950 0.086 0.000 2.518 181 F HA 0.332 4.857 4.527 -0.002 0.000 0.359 181 F C -1.424 174.412 175.800 0.060 0.000 1.118 181 F CA -1.311 56.735 58.000 0.077 0.000 1.287 181 F CB 0.701 39.757 39.000 0.094 0.000 1.132 181 F HN 0.185 nan 8.300 nan 0.000 0.587 182 P HA 0.048 nan 4.420 nan 0.000 0.268 182 P C -1.038 176.268 177.300 0.010 0.000 1.208 182 P CA -0.109 62.862 63.100 -0.215 0.000 0.777 182 P CB 0.520 31.970 31.700 -0.418 0.000 0.875 183 S N 1.699 117.411 115.700 0.020 0.000 2.681 183 S HA 0.262 4.730 4.470 -0.002 0.000 0.270 183 S C 1.267 175.872 174.600 0.010 0.000 1.209 183 S CA -0.643 57.599 58.200 0.070 0.000 0.988 183 S CB 0.150 63.387 63.200 0.063 0.000 1.006 183 S HN 0.297 nan 8.310 nan 0.000 0.558 184 L N 0.375 121.636 121.223 0.064 0.000 2.017 184 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 184 L C 2.930 179.794 176.870 -0.011 0.000 1.073 184 L CA 1.418 56.286 54.840 0.047 0.000 0.745 184 L CB -0.726 41.408 42.059 0.126 0.000 0.894 184 L HN 0.678 nan 8.230 nan 0.000 0.432 185 Q N -0.141 119.666 119.800 0.010 0.000 2.077 185 Q HA -0.221 4.118 4.340 -0.002 0.000 0.206 185 Q C 2.323 178.303 176.000 -0.033 0.000 0.989 185 Q CA 2.160 57.963 55.803 0.000 0.000 0.853 185 Q CB -0.646 28.104 28.738 0.019 0.000 0.907 185 Q HN 0.535 nan 8.270 nan 0.000 0.418 186 A N 0.131 122.923 122.820 -0.047 0.000 1.858 186 A HA -0.154 4.165 4.320 -0.002 0.000 0.216 186 A C 2.063 179.503 177.584 -0.240 0.000 1.190 186 A CA 1.426 53.423 52.037 -0.067 0.000 0.617 186 A CB -0.814 18.173 19.000 -0.022 0.000 0.827 186 A HN 0.370 nan 8.150 nan 0.000 0.443 187 L N -1.001 120.011 121.223 -0.352 0.000 2.275 187 L HA -0.123 4.215 4.340 -0.002 0.000 0.215 187 L C 2.656 179.337 176.870 -0.316 0.000 1.119 187 L CA 0.833 55.363 54.840 -0.517 0.000 0.790 187 L CB -0.363 41.295 42.059 -0.668 0.000 0.919 187 L HN 0.453 nan 8.230 nan 0.000 0.443 188 A N -0.018 122.698 122.820 -0.173 0.000 2.251 188 A HA 0.274 4.593 4.320 -0.002 0.000 0.209 188 A C 1.345 178.892 177.584 -0.062 0.000 1.187 188 A CA 0.377 52.365 52.037 -0.082 0.000 0.823 188 A CB -0.595 18.389 19.000 -0.026 0.000 0.846 188 A HN 0.318 nan 8.150 nan 0.000 0.486 189 G N 0.822 109.577 108.800 -0.076 0.000 2.684 189 G HA2 0.411 4.369 3.960 -0.002 0.000 0.255 189 G HA3 0.411 4.369 3.960 -0.002 0.000 0.255 189 G C -2.331 172.565 174.900 -0.007 0.000 1.219 189 G CA -0.945 44.141 45.100 -0.022 0.000 0.901 189 G HN 0.226 nan 8.290 nan 0.000 0.548 190 P HA 0.146 nan 4.420 nan 0.000 0.271 190 P C -0.219 177.111 177.300 0.049 0.000 1.216 190 P CA 0.179 63.294 63.100 0.026 0.000 0.771 190 P CB 0.832 32.547 31.700 0.026 0.000 0.864 191 E N -0.482 119.742 120.200 0.039 0.000 3.370 191 E HA -0.188 4.160 4.350 -0.002 0.000 0.291 191 E C 1.020 177.683 176.600 0.105 0.000 0.916 191 E CA 0.299 56.734 56.400 0.058 0.000 0.981 191 E CB -1.972 27.762 29.700 0.058 0.000 1.498 191 E HN 0.202 nan 8.360 nan 0.000 0.452 192 V N 0.641 120.595 119.914 0.068 0.000 2.343 192 V HA -0.295 3.823 4.120 -0.002 0.000 0.247 192 V C 2.496 178.613 176.094 0.039 0.000 1.051 192 V CA 2.511 64.835 62.300 0.040 0.000 1.036 192 V CB -0.416 31.255 31.823 -0.253 0.000 0.654 192 V HN 0.371 nan 8.190 nan 0.000 0.451 193 E N 0.351 120.550 120.200 -0.001 0.000 2.085 193 E HA -0.272 4.077 4.350 -0.002 0.000 0.194 193 E C 2.218 178.846 176.600 0.046 0.000 0.994 193 E CA 1.574 57.975 56.400 0.003 0.000 0.801 193 E CB -0.206 29.489 29.700 -0.008 0.000 0.743 193 E HN 0.574 nan 8.360 nan 0.000 0.453 194 A N 0.995 123.852 122.820 0.062 0.000 1.902 194 A HA -0.226 4.093 4.320 -0.002 0.000 0.217 194 A C 2.154 179.804 177.584 0.111 0.000 1.181 194 A CA 1.705 53.777 52.037 0.058 0.000 0.623 194 A CB -0.887 18.134 19.000 0.035 0.000 0.818 194 A HN 0.432 nan 8.150 nan 0.000 0.443 195 H N 0.409 119.523 119.070 0.074 0.000 2.321 195 H HA -0.044 4.511 4.556 -0.002 0.000 0.300 195 H C 1.905 177.295 175.328 0.103 0.000 1.087 195 H CA 1.930 58.045 56.048 0.111 0.000 1.319 195 H CB -0.446 29.482 29.762 0.277 0.000 1.379 195 H HN 0.404 nan 8.280 nan 0.000 0.501 196 L N 0.052 121.439 121.223 0.272 0.000 2.127 196 L HA -0.183 4.156 4.340 -0.002 0.000 0.211 196 L C 2.867 179.783 176.870 0.076 0.000 1.089 196 L CA 1.228 56.146 54.840 0.131 0.000 0.757 196 L CB -0.348 41.724 42.059 0.020 0.000 0.899 196 L HN 0.193 nan 8.230 nan 0.000 0.434 197 R N 0.284 120.822 120.500 0.063 0.000 2.115 197 R HA -0.121 4.217 4.340 -0.002 0.000 0.230 197 R C 2.214 178.532 176.300 0.029 0.000 1.111 197 R CA 0.998 57.114 56.100 0.027 0.000 0.976 197 R CB -0.115 30.195 30.300 0.018 0.000 0.870 197 R HN 0.392 nan 8.270 nan 0.000 0.445 198 K N 0.488 120.920 120.400 0.054 0.000 2.288 198 K HA -0.046 4.273 4.320 -0.002 0.000 0.201 198 K C 1.452 178.074 176.600 0.037 0.000 1.048 198 K CA 0.794 57.100 56.287 0.032 0.000 0.956 198 K CB 0.094 32.601 32.500 0.011 0.000 0.746 198 K HN 0.213 nan 8.250 nan 0.000 0.461 199 L N 0.420 121.680 121.223 0.062 0.000 2.627 199 L HA 0.133 4.472 4.340 -0.002 0.000 0.232 199 L C 0.885 177.754 176.870 -0.002 0.000 1.150 199 L CA 0.077 54.935 54.840 0.031 0.000 0.917 199 L CB -0.248 41.834 42.059 0.038 0.000 1.104 199 L HN 0.383 nan 8.230 nan 0.000 0.445 200 G N 0.163 108.960 108.800 -0.005 0.000 2.153 200 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.252 200 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.252 200 G C 0.632 175.502 174.900 -0.051 0.000 0.994 200 G CA 0.206 45.291 45.100 -0.025 0.000 0.698 200 G HN 0.279 nan 8.290 nan 0.000 0.521 201 L N 0.459 121.649 121.223 -0.054 0.000 2.456 201 L HA 0.383 4.721 4.340 -0.002 0.000 0.224 201 L C 2.364 179.135 176.870 -0.166 0.000 1.148 201 L CA 2.268 57.049 54.840 -0.099 0.000 0.825 201 L CB -0.812 41.203 42.059 -0.073 0.000 0.937 201 L HN 1.384 nan 8.230 nan 0.000 0.450 202 G N -0.101 108.632 108.800 -0.112 0.000 2.547 202 G HA2 -0.455 3.504 3.960 -0.002 0.000 0.271 202 G HA3 -0.455 3.504 3.960 -0.002 0.000 0.271 202 G C 0.678 175.514 174.900 -0.105 0.000 1.209 202 G CA 0.600 45.633 45.100 -0.110 0.000 0.959 202 G HN 0.412 nan 8.290 nan 0.000 0.563 203 Y N 0.928 121.209 120.300 -0.033 0.000 2.574 203 Y HA 0.200 4.748 4.550 -0.003 0.000 0.294 203 Y C 2.708 178.518 175.900 -0.150 0.000 1.142 203 Y CA 1.509 59.548 58.100 -0.101 0.000 1.314 203 Y CB -0.514 37.892 38.460 -0.090 0.000 0.991 203 Y HN 0.453 nan 8.280 nan 0.000 0.555 204 R N 0.915 121.227 120.500 -0.314 0.000 2.189 204 R HA 0.026 4.365 4.340 -0.002 0.000 0.223 204 R C 2.504 178.813 176.300 0.014 0.000 1.092 204 R CA 0.781 56.855 56.100 -0.043 0.000 0.989 204 R CB -0.403 29.814 30.300 -0.139 0.000 0.876 204 R HN 0.500 nan 8.270 nan 0.000 0.457 205 A N 1.718 124.506 122.820 -0.053 0.000 1.908 205 A HA -0.237 4.082 4.320 -0.002 0.000 0.218 205 A C 2.162 179.733 177.584 -0.021 0.000 1.181 205 A CA 1.548 53.568 52.037 -0.028 0.000 0.627 205 A CB -0.509 18.474 19.000 -0.028 0.000 0.818 205 A HN 0.265 nan 8.150 nan 0.000 0.445 206 R N -1.791 118.662 120.500 -0.078 0.000 2.083 206 R HA -0.196 4.142 4.340 -0.002 0.000 0.237 206 R C 1.980 178.276 176.300 -0.006 0.000 1.137 206 R CA 2.053 58.093 56.100 -0.100 0.000 0.951 206 R CB -0.454 29.713 30.300 -0.222 0.000 0.851 206 R HN 0.571 nan 8.270 nan 0.000 0.434 207 Y N 0.147 120.509 120.300 0.104 0.000 2.181 207 Y HA -0.187 4.362 4.550 -0.002 0.000 0.288 207 Y C 2.407 178.406 175.900 0.164 0.000 1.146 207 Y CA 0.974 59.147 58.100 0.120 0.000 1.164 207 Y CB -0.852 37.685 38.460 0.129 0.000 0.982 207 Y HN -0.133 nan 8.280 nan 0.000 0.515 208 V N -0.756 119.357 119.914 0.332 0.000 2.231 208 V HA -0.341 3.778 4.120 -0.002 0.000 0.248 208 V C 2.583 178.812 176.094 0.225 0.000 1.054 208 V CA 2.254 64.765 62.300 0.351 0.000 1.015 208 V CB -1.206 30.688 31.823 0.118 0.000 0.638 208 V HN 0.476 nan 8.190 nan 0.000 0.444 209 S N -0.233 115.509 115.700 0.071 0.000 2.348 209 S HA -0.195 4.274 4.470 -0.002 0.000 0.221 209 S C 2.129 176.777 174.600 0.081 0.000 1.033 209 S CA 1.757 59.963 58.200 0.011 0.000 1.010 209 S CB -0.446 62.738 63.200 -0.026 0.000 0.891 209 S HN 0.621 nan 8.310 nan 0.000 0.442 210 A N 0.289 123.179 122.820 0.116 0.000 1.933 210 A HA -0.044 4.275 4.320 -0.002 0.000 0.218 210 A C 2.446 180.121 177.584 0.151 0.000 1.175 210 A CA 2.147 54.256 52.037 0.120 0.000 0.628 210 A CB -1.293 17.792 19.000 0.141 0.000 0.814 210 A HN 0.587 nan 8.150 nan 0.000 0.444 211 S N -0.841 114.997 115.700 0.230 0.000 2.387 211 S HA 0.073 4.542 4.470 -0.002 0.000 0.226 211 S C 2.144 176.929 174.600 0.308 0.000 1.026 211 S CA 1.237 59.579 58.200 0.237 0.000 0.972 211 S CB -0.385 62.950 63.200 0.225 0.000 0.814 211 S HN 0.762 nan 8.310 nan 0.000 0.477 212 A N 1.567 124.615 122.820 0.380 0.000 1.930 212 A HA -0.025 4.293 4.320 -0.002 0.000 0.217 212 A C 2.205 179.876 177.584 0.145 0.000 1.175 212 A CA 1.141 53.357 52.037 0.298 0.000 0.627 212 A CB -0.438 18.580 19.000 0.030 0.000 0.815 212 A HN 0.555 nan 8.150 nan 0.000 0.443 213 R N -0.614 119.941 120.500 0.093 0.000 2.073 213 R HA 0.021 4.359 4.340 -0.002 0.000 0.229 213 R C 2.504 178.821 176.300 0.028 0.000 1.120 213 R CA 1.035 57.163 56.100 0.046 0.000 0.967 213 R CB -0.416 29.901 30.300 0.029 0.000 0.862 213 R HN 0.492 nan 8.270 nan 0.000 0.436 214 A N 1.449 124.289 122.820 0.033 0.000 1.877 214 A HA -0.153 4.166 4.320 -0.002 0.000 0.216 214 A C 2.148 179.676 177.584 -0.093 0.000 1.186 214 A CA 1.260 53.280 52.037 -0.029 0.000 0.620 214 A CB -0.511 18.479 19.000 -0.018 0.000 0.822 214 A HN 0.170 nan 8.150 nan 0.000 0.443 215 I N -1.177 119.378 120.570 -0.025 0.000 2.179 215 I HA -0.227 3.941 4.170 -0.002 0.000 0.242 215 I C 2.333 178.426 176.117 -0.042 0.000 1.088 215 I CA 1.031 62.303 61.300 -0.047 0.000 1.357 215 I CB -0.235 37.874 38.000 0.182 0.000 1.051 215 I HN 0.260 nan 8.210 nan 0.000 0.409 216 L N 0.157 121.391 121.223 0.018 0.000 2.179 216 L HA -0.082 4.257 4.340 -0.002 0.000 0.208 216 L C 1.776 178.636 176.870 -0.017 0.000 1.096 216 L CA 1.835 56.686 54.840 0.018 0.000 0.779 216 L CB -0.387 41.697 42.059 0.040 0.000 0.922 216 L HN 0.186 nan 8.230 nan 0.000 0.443 217 E N -1.602 118.577 120.200 -0.035 0.000 2.548 217 E HA 0.099 4.448 4.350 -0.002 0.000 0.206 217 E C 0.600 177.157 176.600 -0.071 0.000 1.005 217 E CA 0.094 56.470 56.400 -0.041 0.000 0.951 217 E CB 0.515 30.201 29.700 -0.022 0.000 1.035 217 E HN 0.470 nan 8.360 nan 0.000 0.470 218 E N -0.629 119.497 120.200 -0.124 0.000 2.646 218 E HA 0.057 4.405 4.350 -0.002 0.000 0.207 218 E C 1.059 177.497 176.600 -0.269 0.000 0.922 218 E CA 0.108 56.412 56.400 -0.160 0.000 1.482 218 E CB 0.650 30.262 29.700 -0.147 0.000 1.509 218 E HN -0.060 nan 8.360 nan 0.000 0.831 219 Q N -0.488 119.080 119.800 -0.385 0.000 2.280 219 Q HA 0.229 4.567 4.340 -0.002 0.000 0.244 219 Q C 1.064 176.796 176.000 -0.448 0.000 0.847 219 Q CA 0.977 56.370 55.803 -0.684 0.000 0.945 219 Q CB 2.108 29.933 28.738 -1.522 0.000 1.115 219 Q HN 0.323 nan 8.270 nan 0.000 0.513 220 G N 0.184 108.872 108.800 -0.187 0.000 2.164 220 G HA2 0.026 3.985 3.960 -0.002 0.000 0.154 220 G HA3 0.026 3.985 3.960 -0.002 0.000 0.154 220 G C 0.591 175.537 174.900 0.076 0.000 1.014 220 G CA 0.098 45.185 45.100 -0.021 0.000 0.683 220 G HN 0.667 nan 8.290 nan 0.000 0.500 221 G N -0.737 108.104 108.800 0.068 0.000 2.645 221 G HA2 -0.007 3.952 3.960 -0.002 0.000 0.246 221 G HA3 -0.007 3.952 3.960 -0.002 0.000 0.246 221 G C 0.947 175.980 174.900 0.223 0.000 1.322 221 G CA 0.296 45.475 45.100 0.132 0.000 0.898 221 G HN 1.486 nan 8.290 nan 0.000 0.573 222 L N 0.600 121.931 121.223 0.180 0.000 2.010 222 L HA -0.034 4.305 4.340 -0.002 0.000 0.219 222 L C 3.474 180.450 176.870 0.175 0.000 1.077 222 L CA 3.675 58.621 54.840 0.177 0.000 0.773 222 L CB -1.346 40.793 42.059 0.134 0.000 0.892 222 L HN 1.734 nan 8.230 nan 0.000 0.436 223 A N -1.318 121.594 122.820 0.154 0.000 1.915 223 A HA -0.353 3.965 4.320 -0.002 0.000 0.220 223 A C 2.140 179.831 177.584 0.178 0.000 1.198 223 A CA 2.349 54.468 52.037 0.137 0.000 0.647 223 A CB -1.707 17.367 19.000 0.123 0.000 0.825 223 A HN 0.783 nan 8.150 nan 0.000 0.456 224 W N 0.333 121.651 121.300 0.030 0.000 2.317 224 W HA -0.221 4.438 4.660 -0.002 0.000 0.318 224 W C 1.960 178.491 176.519 0.020 0.000 1.227 224 W CA 2.035 59.394 57.345 0.023 0.000 1.269 224 W CB -0.701 28.772 29.460 0.022 0.000 1.155 224 W HN 0.295 nan 8.180 nan 0.000 0.484 225 L N 0.352 121.599 121.223 0.040 0.000 1.955 225 L HA -0.347 3.992 4.340 -0.002 0.000 0.213 225 L C 2.910 179.663 176.870 -0.195 0.000 1.072 225 L CA 2.007 56.709 54.840 -0.231 0.000 0.755 225 L CB -0.994 41.076 42.059 0.019 0.000 0.888 225 L HN 0.106 nan 8.230 nan 0.000 0.432 226 Q N -0.577 119.192 119.800 -0.051 0.000 2.062 226 Q HA -0.329 4.009 4.340 -0.002 0.000 0.209 226 Q C 2.255 178.217 176.000 -0.063 0.000 0.996 226 Q CA 2.615 58.397 55.803 -0.034 0.000 0.859 226 Q CB -0.951 27.799 28.738 0.018 0.000 0.920 226 Q HN 0.736 nan 8.270 nan 0.000 0.415 227 Q N 1.182 120.948 119.800 -0.057 0.000 2.389 227 Q HA -0.114 4.224 4.340 -0.002 0.000 0.213 227 Q C 2.067 178.003 176.000 -0.106 0.000 0.989 227 Q CA 1.547 57.317 55.803 -0.055 0.000 0.891 227 Q CB -1.077 27.650 28.738 -0.017 0.000 0.923 227 Q HN 0.515 nan 8.270 nan 0.000 0.455 228 L N -0.846 120.263 121.223 -0.190 0.000 2.465 228 L HA -0.051 4.287 4.340 -0.002 0.000 0.224 228 L C 2.638 179.441 176.870 -0.111 0.000 1.145 228 L CA 0.718 55.438 54.840 -0.201 0.000 0.834 228 L CB -0.199 41.661 42.059 -0.331 0.000 0.944 228 L HN 0.411 nan 8.230 nan 0.000 0.451 229 R N 0.117 120.569 120.500 -0.079 0.000 2.148 229 R HA -0.095 4.243 4.340 -0.002 0.000 0.223 229 R C 1.712 177.994 176.300 -0.030 0.000 1.088 229 R CA 0.873 56.946 56.100 -0.045 0.000 0.985 229 R CB 0.089 30.372 30.300 -0.028 0.000 0.880 229 R HN 0.444 nan 8.270 nan 0.000 0.451 230 E N -0.205 119.977 120.200 -0.031 0.000 2.400 230 E HA 0.057 4.405 4.350 -0.002 0.000 0.195 230 E C 0.118 176.707 176.600 -0.018 0.000 1.012 230 E CA -0.032 56.357 56.400 -0.018 0.000 0.875 230 E CB 0.539 30.233 29.700 -0.011 0.000 0.859 230 E HN 0.111 nan 8.360 nan 0.000 0.498 231 S N 1.053 116.735 115.700 -0.030 0.000 2.634 231 S HA 0.143 4.612 4.470 -0.002 0.000 0.261 231 S C 0.342 174.939 174.600 -0.004 0.000 1.271 231 S CA -0.646 57.540 58.200 -0.023 0.000 0.985 231 S CB 1.148 64.320 63.200 -0.046 0.000 0.968 231 S HN 0.221 nan 8.310 nan 0.000 0.568 232 S N 0.340 116.044 115.700 0.007 0.000 2.610 232 S HA 0.224 4.692 4.470 -0.002 0.000 0.273 232 S C 0.794 175.438 174.600 0.073 0.000 1.274 232 S CA -0.557 57.664 58.200 0.034 0.000 1.023 232 S CB 0.096 63.308 63.200 0.020 0.000 0.962 232 S HN 0.689 nan 8.310 nan 0.000 0.523 233 Y N 2.389 122.671 120.300 -0.030 0.000 2.139 233 Y HA -0.210 4.338 4.550 -0.003 0.000 0.282 233 Y C 1.796 177.704 175.900 0.013 0.000 1.179 233 Y CA 2.546 60.636 58.100 -0.017 0.000 1.161 233 Y CB -0.867 37.576 38.460 -0.029 0.000 0.970 233 Y HN 0.839 nan 8.280 nan 0.000 0.511 234 E N 0.004 120.078 120.200 -0.210 0.000 2.106 234 E HA -0.136 4.212 4.350 -0.002 0.000 0.192 234 E C 2.156 178.677 176.600 -0.132 0.000 0.984 234 E CA 1.337 57.560 56.400 -0.296 0.000 0.806 234 E CB -0.210 29.379 29.700 -0.185 0.000 0.750 234 E HN 0.443 nan 8.360 nan 0.000 0.458 235 E N 0.457 120.620 120.200 -0.062 0.000 2.028 235 E HA -0.094 4.255 4.350 -0.002 0.000 0.191 235 E C 2.122 178.701 176.600 -0.036 0.000 0.988 235 E CA 1.114 57.496 56.400 -0.030 0.000 0.799 235 E CB -0.439 29.251 29.700 -0.017 0.000 0.755 235 E HN 0.239 nan 8.360 nan 0.000 0.447 236 A N 0.872 123.669 122.820 -0.039 0.000 1.873 236 A HA -0.284 4.035 4.320 -0.002 0.000 0.218 236 A C 2.102 179.649 177.584 -0.062 0.000 1.193 236 A CA 2.329 54.327 52.037 -0.065 0.000 0.629 236 A CB -1.094 17.902 19.000 -0.007 0.000 0.826 236 A HN 0.418 nan 8.150 nan 0.000 0.447 237 H N -0.403 118.594 119.070 -0.123 0.000 2.352 237 H HA -0.146 4.409 4.556 -0.003 0.000 0.299 237 H C 2.110 177.382 175.328 -0.093 0.000 1.097 237 H CA 2.272 58.242 56.048 -0.130 0.000 1.311 237 H CB -0.062 29.516 29.762 -0.306 0.000 1.377 237 H HN 0.516 nan 8.280 nan 0.000 0.504 238 K N -0.146 120.280 120.400 0.044 0.000 2.057 238 K HA -0.134 4.184 4.320 -0.002 0.000 0.207 238 K C 2.318 178.935 176.600 0.029 0.000 1.049 238 K CA 1.052 57.367 56.287 0.047 0.000 0.931 238 K CB -0.274 32.250 32.500 0.040 0.000 0.714 238 K HN 0.351 nan 8.250 nan 0.000 0.440 239 A N 1.520 124.356 122.820 0.027 0.000 1.851 239 A HA -0.178 4.140 4.320 -0.002 0.000 0.216 239 A C 2.152 179.831 177.584 0.159 0.000 1.195 239 A CA 1.739 53.854 52.037 0.129 0.000 0.622 239 A CB -0.874 18.116 19.000 -0.018 0.000 0.831 239 A HN 0.334 nan 8.150 nan 0.000 0.444 240 L N -0.736 120.460 121.223 -0.046 0.000 2.042 240 L HA -0.282 4.057 4.340 -0.002 0.000 0.210 240 L C 2.638 179.497 176.870 -0.020 0.000 1.076 240 L CA 1.408 56.219 54.840 -0.047 0.000 0.749 240 L CB -0.949 40.999 42.059 -0.184 0.000 0.893 240 L HN 0.476 nan 8.230 nan 0.000 0.432 241 C N -0.056 119.189 119.300 -0.092 0.000 2.400 241 C HA -0.148 4.311 4.460 -0.002 0.000 0.291 241 C C 2.735 177.728 174.990 0.005 0.000 1.372 241 C CA 0.479 59.457 59.018 -0.067 0.000 1.800 241 C CB -1.075 26.628 27.740 -0.063 0.000 1.869 241 C HN 0.433 nan 8.230 nan 0.000 0.533 242 I N 0.287 120.895 120.570 0.063 0.000 2.286 242 I HA -0.116 4.052 4.170 -0.002 0.000 0.248 242 I C 0.959 177.106 176.117 0.048 0.000 1.115 242 I CA 0.852 62.194 61.300 0.069 0.000 1.392 242 I CB -0.175 37.894 38.000 0.114 0.000 1.065 242 I HN 0.250 nan 8.210 nan 0.000 0.418 243 L N 2.940 124.204 121.223 0.069 0.000 2.456 243 L HA 0.116 4.454 4.340 -0.002 0.000 0.272 243 L C -1.999 174.879 176.870 0.014 0.000 1.189 243 L CA -1.596 53.272 54.840 0.047 0.000 0.846 243 L CB -0.543 41.551 42.059 0.058 0.000 1.111 243 L HN -0.067 nan 8.230 nan 0.000 0.475 244 P HA 0.081 nan 4.420 nan 0.000 0.276 244 P C 0.660 177.934 177.300 -0.043 0.000 1.253 244 P CA 0.422 63.573 63.100 0.085 0.000 0.766 244 P CB 1.248 33.068 31.700 0.200 0.000 0.845 245 G N 2.134 110.687 108.800 -0.412 0.000 2.176 245 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.232 245 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.232 245 G C -0.204 174.441 174.900 -0.425 0.000 0.986 245 G CA -0.240 44.254 45.100 -1.011 0.000 0.643 245 G HN 0.507 nan 8.290 nan 0.000 0.522 246 V N 1.585 121.364 119.914 -0.226 0.000 2.293 246 V HA 0.729 4.848 4.120 -0.002 0.000 0.275 246 V C 1.014 177.042 176.094 -0.111 0.000 1.021 246 V CA 0.106 62.320 62.300 -0.143 0.000 0.815 246 V CB 0.814 32.571 31.823 -0.109 0.000 1.025 246 V HN 0.673 nan 8.190 nan 0.000 0.448 247 G N 2.866 111.613 108.800 -0.088 0.000 2.671 247 G HA2 0.406 4.365 3.960 -0.002 0.000 0.275 247 G HA3 0.406 4.365 3.960 -0.002 0.000 0.275 247 G C 0.993 175.878 174.900 -0.025 0.000 1.368 247 G CA 0.400 45.476 45.100 -0.041 0.000 1.044 247 G HN 0.497 nan 8.290 nan 0.000 0.543 248 T N 0.009 114.605 114.554 0.069 0.000 2.635 248 T HA -0.196 4.153 4.350 -0.002 0.000 0.267 248 T C 2.278 177.088 174.700 0.184 0.000 1.040 248 T CA 1.879 64.103 62.100 0.208 0.000 1.156 248 T CB -0.256 68.737 68.868 0.209 0.000 0.863 248 T HN 0.434 nan 8.240 nan 0.000 0.430 249 K N 1.259 121.729 120.400 0.116 0.000 1.991 249 K HA -0.080 4.238 4.320 -0.002 0.000 0.212 249 K C 2.155 178.776 176.600 0.035 0.000 1.049 249 K CA 1.511 57.855 56.287 0.096 0.000 0.932 249 K CB -1.046 31.512 32.500 0.096 0.000 0.717 249 K HN 0.200 nan 8.250 nan 0.000 0.441 250 V N 1.033 120.952 119.914 0.008 0.000 2.407 250 V HA -0.241 3.877 4.120 -0.002 0.000 0.248 250 V C 2.389 178.420 176.094 -0.106 0.000 1.055 250 V CA 2.001 64.281 62.300 -0.033 0.000 1.049 250 V CB -0.948 30.869 31.823 -0.010 0.000 0.662 250 V HN 0.542 nan 8.190 nan 0.000 0.455 251 A N -0.382 122.360 122.820 -0.130 0.000 1.902 251 A HA -0.250 4.068 4.320 -0.002 0.000 0.217 251 A C 2.050 179.581 177.584 -0.088 0.000 1.181 251 A CA 1.957 53.851 52.037 -0.238 0.000 0.623 251 A CB -0.565 18.055 19.000 -0.634 0.000 0.818 251 A HN 0.531 nan 8.150 nan 0.000 0.443 252 D N -0.432 120.011 120.400 0.071 0.000 2.144 252 D HA -0.115 4.523 4.640 -0.002 0.000 0.199 252 D C 2.080 178.359 176.300 -0.035 0.000 0.984 252 D CA 1.387 55.487 54.000 0.166 0.000 0.834 252 D CB -0.441 40.478 40.800 0.198 0.000 0.955 252 D HN 0.454 nan 8.370 nan 0.000 0.465 253 C N 0.580 119.773 119.300 -0.179 0.000 2.432 253 C HA -0.074 4.385 4.460 -0.002 0.000 0.277 253 C C 2.874 177.619 174.990 -0.408 0.000 1.249 253 C CA 0.022 58.778 59.018 -0.436 0.000 1.725 253 C CB -0.981 26.221 27.740 -0.898 0.000 2.028 253 C HN 0.331 nan 8.230 nan 0.000 0.477 254 I N 0.283 120.670 120.570 -0.305 0.000 2.163 254 I HA -0.267 3.902 4.170 -0.002 0.000 0.243 254 I C 2.629 178.671 176.117 -0.126 0.000 1.085 254 I CA 1.504 62.691 61.300 -0.189 0.000 1.347 254 I CB -0.646 37.269 38.000 -0.142 0.000 1.044 254 I HN 0.398 nan 8.210 nan 0.000 0.408 255 C N 0.324 119.580 119.300 -0.074 0.000 2.413 255 C HA -0.180 4.278 4.460 -0.002 0.000 0.277 255 C C 2.802 177.754 174.990 -0.064 0.000 1.228 255 C CA 0.880 59.892 59.018 -0.010 0.000 1.731 255 C CB -0.990 26.849 27.740 0.164 0.000 2.042 255 C HN 0.536 nan 8.230 nan 0.000 0.468 256 L N 0.128 121.289 121.223 -0.102 0.000 2.056 256 L HA -0.056 4.282 4.340 -0.002 0.000 0.207 256 L C 2.179 178.984 176.870 -0.109 0.000 1.078 256 L CA 2.076 56.849 54.840 -0.113 0.000 0.749 256 L CB -0.491 41.489 42.059 -0.132 0.000 0.901 256 L HN 0.309 nan 8.230 nan 0.000 0.433 257 M N -1.974 117.538 119.600 -0.147 0.000 2.492 257 M HA 0.195 4.674 4.480 -0.002 0.000 0.255 257 M C 1.596 177.846 176.300 -0.083 0.000 1.139 257 M CA 0.857 56.076 55.300 -0.135 0.000 1.096 257 M CB 0.222 32.734 32.600 -0.146 0.000 1.360 257 M HN 0.393 nan 8.290 nan 0.000 0.480 258 A N -0.650 122.131 122.820 -0.066 0.000 2.140 258 A HA 0.347 4.666 4.320 -0.002 0.000 0.199 258 A C 1.324 178.887 177.584 -0.035 0.000 1.416 258 A CA -0.154 51.859 52.037 -0.038 0.000 1.018 258 A CB 0.264 19.247 19.000 -0.029 0.000 1.117 258 A HN 0.337 nan 8.150 nan 0.000 0.480 259 L N 0.063 121.259 121.223 -0.045 0.000 2.685 259 L HA 0.213 4.551 4.340 -0.002 0.000 0.233 259 L C -0.522 176.333 176.870 -0.025 0.000 1.173 259 L CA 0.080 54.895 54.840 -0.041 0.000 0.961 259 L CB -0.373 41.653 42.059 -0.055 0.000 1.217 259 L HN 0.305 nan 8.230 nan 0.000 0.478 260 D N 0.253 120.646 120.400 -0.013 0.000 2.800 260 D HA -0.167 4.472 4.640 -0.002 0.000 0.232 260 D C -0.081 176.194 176.300 -0.042 0.000 1.137 260 D CA 0.829 54.829 54.000 -0.001 0.000 0.718 260 D CB -0.662 40.138 40.800 0.000 0.000 1.084 260 D HN 0.059 nan 8.370 nan 0.000 0.432 261 K N 0.282 120.642 120.400 -0.066 0.000 2.459 261 K HA 0.228 4.547 4.320 -0.002 0.000 0.218 261 K C -1.622 174.851 176.600 -0.210 0.000 1.067 261 K CA -1.846 54.344 56.287 -0.161 0.000 1.045 261 K CB 0.963 33.360 32.500 -0.173 0.000 1.623 261 K HN 0.014 nan 8.250 nan 0.000 0.509 262 P HA -0.226 nan 4.420 nan 0.000 0.226 262 P C 0.512 177.699 177.300 -0.187 0.000 1.146 262 P CA 1.063 64.080 63.100 -0.139 0.000 0.773 262 P CB 0.467 31.754 31.700 -0.688 0.000 0.772 263 Q N -0.387 119.219 119.800 -0.323 0.000 2.424 263 Q HA 0.126 4.464 4.340 -0.002 0.000 0.204 263 Q C 0.821 176.605 176.000 -0.360 0.000 0.933 263 Q CA 0.150 55.787 55.803 -0.276 0.000 0.929 263 Q CB -0.653 27.929 28.738 -0.259 0.000 1.037 263 Q HN 0.046 nan 8.270 nan 0.000 0.511 264 A N 1.313 123.796 122.820 -0.562 0.000 2.511 264 A HA 0.376 4.695 4.320 -0.002 0.000 0.242 264 A C -0.266 177.224 177.584 -0.157 0.000 1.069 264 A CA -0.185 51.550 52.037 -0.504 0.000 0.763 264 A CB 0.561 19.301 19.000 -0.432 0.000 1.001 264 A HN 0.158 nan 8.150 nan 0.000 0.498 265 V N 5.960 125.848 119.914 -0.043 0.000 2.380 265 V HA 0.221 4.340 4.120 -0.002 0.000 0.268 265 V C -2.466 173.656 176.094 0.047 0.000 1.008 265 V CA -1.242 61.054 62.300 -0.006 0.000 0.823 265 V CB 1.183 33.013 31.823 0.012 0.000 1.053 265 V HN 0.787 nan 8.190 nan 0.000 0.446 266 P HA 0.064 nan 4.420 nan 0.000 0.260 266 P C -0.438 176.955 177.300 0.155 0.000 1.185 266 P CA 0.414 63.577 63.100 0.104 0.000 0.763 266 P CB 0.621 32.367 31.700 0.078 0.000 0.776 267 V N 4.763 124.779 119.914 0.170 0.000 2.357 267 V HA 0.318 4.437 4.120 -0.002 0.000 0.284 267 V C 0.069 176.328 176.094 0.275 0.000 1.018 267 V CA -0.262 62.172 62.300 0.223 0.000 0.841 267 V CB 1.257 33.196 31.823 0.194 0.000 0.991 267 V HN 0.603 nan 8.190 nan 0.000 0.437 268 D N 3.447 124.041 120.400 0.323 0.000 2.533 268 D HA 0.274 4.913 4.640 -0.002 0.000 0.247 268 D C 0.758 177.275 176.300 0.361 0.000 1.056 268 D CA -0.816 53.351 54.000 0.277 0.000 1.054 268 D CB 1.728 42.649 40.800 0.202 0.000 1.400 268 D HN 0.041 nan 8.370 nan 0.000 0.533 269 V N -0.093 119.951 119.914 0.216 0.000 2.828 269 V HA -0.253 3.865 4.120 -0.002 0.000 0.260 269 V C 1.786 178.064 176.094 0.306 0.000 1.101 269 V CA 2.159 64.567 62.300 0.180 0.000 1.123 269 V CB -1.076 30.779 31.823 0.053 0.000 0.704 269 V HN 0.673 nan 8.190 nan 0.000 0.493 270 H N -1.051 118.146 119.070 0.213 0.000 2.307 270 H HA -0.115 4.440 4.556 -0.003 0.000 0.303 270 H C 2.030 177.579 175.328 0.369 0.000 1.073 270 H CA 2.375 58.545 56.048 0.203 0.000 1.338 270 H CB -0.081 29.675 29.762 -0.008 0.000 1.389 270 H HN 0.383 nan 8.280 nan 0.000 0.503 271 M N -0.786 119.112 119.600 0.497 0.000 2.202 271 M HA -0.131 4.348 4.480 -0.002 0.000 0.262 271 M C 1.309 177.765 176.300 0.260 0.000 1.063 271 M CA 1.423 56.953 55.300 0.384 0.000 1.097 271 M CB -0.459 32.320 32.600 0.300 0.000 1.382 271 M HN 0.368 nan 8.290 nan 0.000 0.413 272 W N -0.934 120.454 121.300 0.147 0.000 2.381 272 W HA -0.161 4.497 4.660 -0.002 0.000 0.301 272 W C 2.667 179.270 176.519 0.141 0.000 1.205 272 W CA 2.081 59.500 57.345 0.123 0.000 1.285 272 W CB -1.026 28.510 29.460 0.127 0.000 1.133 272 W HN 0.414 nan 8.180 nan 0.000 0.521 273 H N -0.219 119.004 119.070 0.255 0.000 2.353 273 H HA -0.136 4.418 4.556 -0.003 0.000 0.300 273 H C 2.010 177.401 175.328 0.105 0.000 1.090 273 H CA 2.329 58.453 56.048 0.127 0.000 1.327 273 H CB -0.436 29.325 29.762 -0.002 0.000 1.383 273 H HN 0.060 nan 8.280 nan 0.000 0.508 274 I N -0.124 120.489 120.570 0.073 0.000 2.614 274 I HA -0.192 3.976 4.170 -0.002 0.000 0.258 274 I C 2.426 178.660 176.117 0.195 0.000 1.189 274 I CA 0.870 62.218 61.300 0.080 0.000 1.462 274 I CB -0.301 37.794 38.000 0.158 0.000 1.092 274 I HN 0.407 nan 8.210 nan 0.000 0.442 275 A N 0.070 123.020 122.820 0.217 0.000 1.935 275 A HA -0.130 4.188 4.320 -0.002 0.000 0.214 275 A C 2.192 179.908 177.584 0.221 0.000 1.178 275 A CA 0.831 53.044 52.037 0.294 0.000 0.640 275 A CB -0.264 18.744 19.000 0.013 0.000 0.825 275 A HN 0.379 nan 8.150 nan 0.000 0.447 276 Q N -1.154 118.715 119.800 0.115 0.000 2.245 276 Q HA 0.036 4.375 4.340 -0.002 0.000 0.201 276 Q C 2.227 178.210 176.000 -0.028 0.000 0.955 276 Q CA 0.908 56.738 55.803 0.046 0.000 0.870 276 Q CB 0.034 28.814 28.738 0.070 0.000 0.945 276 Q HN 0.614 nan 8.270 nan 0.000 0.461 277 R N 0.304 120.736 120.500 -0.113 0.000 2.112 277 R HA -0.055 4.283 4.340 -0.002 0.000 0.216 277 R C 0.350 176.550 176.300 -0.167 0.000 1.080 277 R CA 1.097 57.096 56.100 -0.170 0.000 0.996 277 R CB 0.532 30.625 30.300 -0.346 0.000 0.902 277 R HN 0.171 nan 8.270 nan 0.000 0.449 278 D N -1.263 119.012 120.400 -0.209 0.000 2.398 278 D HA 0.036 4.674 4.640 -0.002 0.000 0.210 278 D C 0.028 175.868 176.300 -0.765 0.000 1.094 278 D CA 0.420 54.068 54.000 -0.585 0.000 0.839 278 D CB 0.606 40.806 40.800 -0.999 0.000 0.963 278 D HN 0.288 nan 8.370 nan 0.000 0.506 279 Y N -0.485 119.777 120.300 -0.064 0.000 2.648 279 Y HA 0.097 4.645 4.550 -0.003 0.000 0.270 279 Y C 0.643 176.542 175.900 -0.001 0.000 1.043 279 Y CA -0.287 57.826 58.100 0.021 0.000 1.238 279 Y CB 0.588 39.144 38.460 0.160 0.000 1.385 279 Y HN -0.260 nan 8.280 nan 0.000 0.569 280 S N -0.034 115.722 115.700 0.092 0.000 3.635 280 S HA -0.259 4.209 4.470 -0.002 0.000 0.328 280 S C -0.038 174.547 174.600 -0.026 0.000 1.135 280 S CA 0.564 58.781 58.200 0.028 0.000 0.942 280 S CB -1.722 61.501 63.200 0.038 0.000 0.930 280 S HN 0.592 nan 8.310 nan 0.000 0.512 281 W N 2.974 124.136 121.300 -0.230 0.000 2.170 281 W HA 0.425 5.083 4.660 -0.002 0.000 0.342 281 W C 0.538 176.775 176.519 -0.469 0.000 1.294 281 W CA 0.834 57.913 57.345 -0.443 0.000 1.246 281 W CB 0.381 29.470 29.460 -0.618 0.000 1.156 281 W HN 0.352 nan 8.180 nan 0.000 0.572 282 H N 3.824 121.917 119.070 -1.627 0.000 3.046 282 H HA 0.259 4.813 4.556 -0.003 0.000 0.363 282 H C -2.329 171.880 175.328 -1.865 0.000 1.203 282 H CA -1.620 53.649 56.048 -1.299 0.000 1.169 282 H CB 1.822 31.197 29.762 -0.645 0.000 1.851 282 H HN 0.066 nan 8.280 nan 0.000 0.546 283 P HA 0.177 nan 4.420 nan 0.000 0.279 283 P C 0.214 177.322 177.300 -0.321 0.000 1.239 283 P CA -0.003 62.756 63.100 -0.569 0.000 0.789 283 P CB 1.411 33.090 31.700 -0.035 0.000 0.933 284 T N 0.143 114.565 114.554 -0.220 0.000 3.252 284 T HA -0.020 4.329 4.350 -0.002 0.000 0.233 284 T C 1.499 176.159 174.700 -0.065 0.000 0.975 284 T CA 1.040 63.051 62.100 -0.149 0.000 1.318 284 T CB -0.866 67.920 68.868 -0.136 0.000 1.014 284 T HN 0.327 nan 8.240 nan 0.000 0.418 285 T N 2.497 117.035 114.554 -0.026 0.000 2.452 285 T HA -0.089 4.260 4.350 -0.002 0.000 0.251 285 T C 1.299 176.010 174.700 0.018 0.000 1.232 285 T CA 1.091 63.193 62.100 0.003 0.000 1.226 285 T CB -0.642 68.242 68.868 0.026 0.000 0.864 285 T HN 0.276 nan 8.240 nan 0.000 0.399 286 S N 0.868 116.599 115.700 0.052 0.000 2.558 286 S HA 0.312 4.781 4.470 -0.002 0.000 0.288 286 S C 1.495 176.129 174.600 0.057 0.000 1.318 286 S CA 0.310 58.551 58.200 0.068 0.000 1.056 286 S CB 0.899 64.168 63.200 0.115 0.000 0.853 286 S HN 0.550 nan 8.310 nan 0.000 0.505 287 Q N 3.293 123.121 119.800 0.046 0.000 2.062 287 Q HA 0.320 4.658 4.340 -0.002 0.000 0.196 287 Q C 1.245 177.278 176.000 0.054 0.000 0.967 287 Q CA 1.252 57.075 55.803 0.034 0.000 0.832 287 Q CB -1.238 27.513 28.738 0.022 0.000 0.899 287 Q HN 1.211 nan 8.270 nan 0.000 0.442 288 A N 0.897 123.758 122.820 0.067 0.000 2.580 288 A HA 0.425 4.744 4.320 -0.002 0.000 0.244 288 A C 1.519 179.176 177.584 0.121 0.000 1.045 288 A CA 0.875 52.956 52.037 0.074 0.000 0.761 288 A CB -0.270 18.770 19.000 0.067 0.000 0.962 288 A HN 0.899 nan 8.150 nan 0.000 0.512 289 K N 2.841 123.301 120.400 0.101 0.000 2.262 289 K HA 0.317 4.635 4.320 -0.002 0.000 0.200 289 K C 1.178 177.871 176.600 0.154 0.000 1.049 289 K CA 1.283 57.666 56.287 0.159 0.000 0.979 289 K CB -0.660 31.912 32.500 0.119 0.000 0.773 289 K HN 1.416 nan 8.250 nan 0.000 0.474 290 G N 0.845 109.632 108.800 -0.022 0.000 2.588 290 G HA2 0.484 4.442 3.960 -0.002 0.000 0.281 290 G HA3 0.484 4.442 3.960 -0.002 0.000 0.281 290 G C -2.702 171.858 174.900 -0.567 0.000 1.236 290 G CA -1.168 43.762 45.100 -0.283 0.000 0.969 290 G HN 0.207 nan 8.290 nan 0.000 0.504 291 P HA 0.275 nan 4.420 nan 0.000 0.272 291 P C -0.291 176.893 177.300 -0.193 0.000 1.223 291 P CA 0.018 62.624 63.100 -0.823 0.000 0.784 291 P CB 1.345 32.488 31.700 -0.928 0.000 0.923 292 S N 0.768 116.498 115.700 0.050 0.000 2.578 292 S HA 0.416 4.884 4.470 -0.002 0.000 0.272 292 S C -2.590 172.092 174.600 0.135 0.000 1.145 292 S CA -1.239 57.005 58.200 0.074 0.000 0.835 292 S CB 1.085 64.330 63.200 0.076 0.000 1.104 292 S HN 0.031 nan 8.310 nan 0.000 0.458 293 P HA -0.152 nan 4.420 nan 0.000 0.217 293 P C 2.113 179.483 177.300 0.117 0.000 1.162 293 P CA 3.350 66.511 63.100 0.100 0.000 0.901 293 P CB -0.185 31.558 31.700 0.071 0.000 0.793 294 Q N -0.765 119.104 119.800 0.114 0.000 2.049 294 Q HA -0.154 4.185 4.340 -0.002 0.000 0.198 294 Q C 2.150 178.255 176.000 0.174 0.000 0.971 294 Q CA 2.440 58.313 55.803 0.116 0.000 0.833 294 Q CB -2.399 26.395 28.738 0.093 0.000 0.896 294 Q HN 0.478 nan 8.270 nan 0.000 0.434 295 T N -0.914 113.793 114.554 0.255 0.000 2.788 295 T HA -0.176 4.172 4.350 -0.002 0.000 0.268 295 T C 1.643 176.588 174.700 0.409 0.000 1.044 295 T CA 1.343 63.691 62.100 0.413 0.000 1.139 295 T CB -0.362 68.886 68.868 0.635 0.000 0.867 295 T HN 0.538 nan 8.240 nan 0.000 0.454 296 N N 1.542 120.473 118.700 0.386 0.000 2.106 296 N HA -0.005 4.733 4.740 -0.002 0.000 0.188 296 N C 1.736 177.320 175.510 0.123 0.000 1.029 296 N CA 1.320 54.556 53.050 0.309 0.000 0.848 296 N CB -0.382 38.289 38.487 0.306 0.000 1.007 296 N HN 0.595 nan 8.380 nan 0.000 0.423 297 K N 1.129 121.595 120.400 0.111 0.000 2.063 297 K HA -0.185 4.133 4.320 -0.002 0.000 0.208 297 K C 1.885 178.506 176.600 0.034 0.000 1.048 297 K CA 1.413 57.731 56.287 0.053 0.000 0.928 297 K CB -0.046 32.478 32.500 0.041 0.000 0.713 297 K HN 0.240 nan 8.250 nan 0.000 0.442 298 E N 0.357 120.601 120.200 0.073 0.000 2.051 298 E HA -0.220 4.128 4.350 -0.002 0.000 0.192 298 E C 2.083 178.673 176.600 -0.016 0.000 0.991 298 E CA 1.155 57.610 56.400 0.091 0.000 0.799 298 E CB -0.126 29.698 29.700 0.207 0.000 0.748 298 E HN 0.278 nan 8.360 nan 0.000 0.449 299 L N 0.741 121.815 121.223 -0.248 0.000 2.042 299 L HA -0.074 4.264 4.340 -0.002 0.000 0.210 299 L C 2.220 178.857 176.870 -0.389 0.000 1.076 299 L CA 2.509 56.866 54.840 -0.806 0.000 0.749 299 L CB -1.081 40.280 42.059 -1.164 0.000 0.893 299 L HN 0.228 nan 8.230 nan 0.000 0.432 300 G N -0.811 107.899 108.800 -0.150 0.000 2.432 300 G HA2 -0.289 3.669 3.960 -0.002 0.000 0.219 300 G HA3 -0.289 3.669 3.960 -0.002 0.000 0.219 300 G C 1.443 176.311 174.900 -0.053 0.000 1.135 300 G CA 0.777 45.858 45.100 -0.032 0.000 0.767 300 G HN 0.483 nan 8.290 nan 0.000 0.550 301 N N -0.028 118.637 118.700 -0.058 0.000 2.270 301 N HA -0.058 4.680 4.740 -0.002 0.000 0.181 301 N C 1.750 177.196 175.510 -0.106 0.000 1.016 301 N CA 0.503 53.524 53.050 -0.048 0.000 0.870 301 N CB -0.333 38.150 38.487 -0.007 0.000 0.979 301 N HN 0.341 nan 8.380 nan 0.000 0.431 302 F N 1.268 121.004 119.950 -0.357 0.000 2.069 302 F HA -0.106 4.420 4.527 -0.002 0.000 0.298 302 F C 1.846 177.218 175.800 -0.713 0.000 1.113 302 F CA 1.323 59.002 58.000 -0.535 0.000 1.214 302 F CB -0.777 37.752 39.000 -0.785 0.000 0.978 302 F HN -0.115 nan 8.300 nan 0.000 0.474 303 F N 0.076 119.526 119.950 -0.833 0.000 2.234 303 F HA -0.045 4.480 4.527 -0.003 0.000 0.299 303 F C 2.680 178.054 175.800 -0.710 0.000 1.087 303 F CA 1.174 58.474 58.000 -1.167 0.000 1.340 303 F CB -0.499 37.904 39.000 -0.996 0.000 1.031 303 F HN -0.130 nan 8.300 nan 0.000 0.500 304 R N 0.344 120.711 120.500 -0.221 0.000 2.115 304 R HA -0.100 4.238 4.340 -0.002 0.000 0.226 304 R C 2.524 178.751 176.300 -0.123 0.000 1.100 304 R CA 1.285 57.330 56.100 -0.092 0.000 0.980 304 R CB -0.455 29.820 30.300 -0.041 0.000 0.875 304 R HN 0.340 nan 8.270 nan 0.000 0.445 305 S N 0.744 116.317 115.700 -0.213 0.000 2.387 305 S HA -0.104 4.365 4.470 -0.002 0.000 0.226 305 S C 1.794 176.255 174.600 -0.232 0.000 1.026 305 S CA 0.945 59.043 58.200 -0.170 0.000 0.972 305 S CB -0.229 62.884 63.200 -0.145 0.000 0.814 305 S HN 0.194 nan 8.310 nan 0.000 0.477 306 L N -0.357 120.562 121.223 -0.508 0.000 2.044 306 L HA 0.070 4.409 4.340 -0.002 0.000 0.205 306 L C 1.694 178.380 176.870 -0.306 0.000 1.075 306 L CA 1.696 56.181 54.840 -0.591 0.000 0.747 306 L CB -0.552 40.767 42.059 -1.232 0.000 0.903 306 L HN 0.605 nan 8.230 nan 0.000 0.435 307 W N -0.082 121.142 121.300 -0.127 0.000 2.996 307 W HA 0.551 5.210 4.660 -0.003 0.000 0.270 307 W C 1.261 177.938 176.519 0.263 0.000 1.280 307 W CA 0.707 58.052 57.345 0.001 0.000 1.549 307 W CB -1.142 28.154 29.460 -0.273 0.000 1.079 307 W HN 0.335 nan 8.180 nan 0.000 0.629 308 G N 0.361 109.346 108.800 0.310 0.000 2.548 308 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.208 308 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.208 308 G C -1.890 173.121 174.900 0.185 0.000 1.308 308 G CA -0.375 44.872 45.100 0.245 0.000 0.924 308 G HN -0.170 nan 8.290 nan 0.000 0.540 309 P HA -0.035 nan 4.420 nan 0.000 0.217 309 P C 0.788 178.039 177.300 -0.081 0.000 1.148 309 P CA 1.555 64.649 63.100 -0.009 0.000 0.828 309 P CB -0.088 31.585 31.700 -0.045 0.000 0.783 310 Y N -1.456 118.887 120.300 0.071 0.000 2.801 310 Y HA 0.419 4.967 4.550 -0.003 0.000 0.340 310 Y C 1.904 177.899 175.900 0.158 0.000 1.088 310 Y CA -0.456 57.693 58.100 0.081 0.000 1.444 310 Y CB -0.986 37.515 38.460 0.067 0.000 1.251 310 Y HN -0.082 nan 8.280 nan 0.000 0.522 311 A N 0.088 123.032 122.820 0.207 0.000 1.978 311 A HA -0.184 4.135 4.320 -0.002 0.000 0.220 311 A C 2.542 180.149 177.584 0.039 0.000 1.170 311 A CA 1.972 54.125 52.037 0.193 0.000 0.636 311 A CB -1.015 18.097 19.000 0.186 0.000 0.810 311 A HN 0.603 nan 8.150 nan 0.000 0.448 312 G N -1.883 106.952 108.800 0.060 0.000 2.422 312 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.218 312 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.218 312 G C 1.257 176.165 174.900 0.013 0.000 1.140 312 G CA 0.929 46.040 45.100 0.017 0.000 0.775 312 G HN 0.620 nan 8.290 nan 0.000 0.545 313 W N 0.945 122.149 121.300 -0.160 0.000 2.418 313 W HA 0.291 4.950 4.660 -0.002 0.000 0.292 313 W C 2.878 179.020 176.519 -0.629 0.000 1.213 313 W CA 0.658 57.913 57.345 -0.149 0.000 1.283 313 W CB -0.578 29.049 29.460 0.278 0.000 1.119 313 W HN 0.253 nan 8.180 nan 0.000 0.542 314 A N -0.303 121.865 122.820 -1.088 0.000 1.930 314 A HA -0.248 4.070 4.320 -0.002 0.000 0.217 314 A C 1.988 178.806 177.584 -1.277 0.000 1.175 314 A CA 1.785 52.657 52.037 -1.942 0.000 0.627 314 A CB -0.896 16.222 19.000 -3.136 0.000 0.815 314 A HN 0.410 nan 8.150 nan 0.000 0.443 315 Q N -0.440 118.786 119.800 -0.957 0.000 2.084 315 Q HA -0.168 4.170 4.340 -0.002 0.000 0.202 315 Q C 2.214 177.744 176.000 -0.784 0.000 0.978 315 Q CA 1.603 56.900 55.803 -0.844 0.000 0.844 315 Q CB -0.343 28.010 28.738 -0.641 0.000 0.898 315 Q HN 0.614 nan 8.270 nan 0.000 0.426 316 A N 0.033 122.565 122.820 -0.480 0.000 1.883 316 A HA -0.168 4.151 4.320 -0.002 0.000 0.217 316 A C 2.232 179.687 177.584 -0.214 0.000 1.186 316 A CA 1.673 53.564 52.037 -0.243 0.000 0.624 316 A CB -0.916 17.967 19.000 -0.196 0.000 0.822 316 A HN 0.311 nan 8.150 nan 0.000 0.444 317 V N 0.406 120.153 119.914 -0.278 0.000 2.252 317 V HA -0.307 3.812 4.120 -0.002 0.000 0.249 317 V C 2.597 178.498 176.094 -0.321 0.000 1.056 317 V CA 2.134 64.291 62.300 -0.238 0.000 1.022 317 V CB -0.817 30.843 31.823 -0.272 0.000 0.641 317 V HN 0.576 nan 8.190 nan 0.000 0.445 318 L N -1.515 119.478 121.223 -0.383 0.000 2.046 318 L HA -0.157 4.181 4.340 -0.002 0.000 0.208 318 L C 2.545 179.346 176.870 -0.115 0.000 1.077 318 L CA 1.635 56.302 54.840 -0.288 0.000 0.747 318 L CB -0.792 41.130 42.059 -0.228 0.000 0.896 318 L HN 0.262 nan 8.230 nan 0.000 0.432 319 F N 0.304 120.175 119.950 -0.132 0.000 2.161 319 F HA -0.237 4.288 4.527 -0.002 0.000 0.300 319 F C 2.995 178.726 175.800 -0.115 0.000 1.089 319 F CA 1.393 59.365 58.000 -0.046 0.000 1.282 319 F CB -1.147 37.822 39.000 -0.052 0.000 1.010 319 F HN 0.049 nan 8.300 nan 0.000 0.485 320 S N -0.272 115.423 115.700 -0.007 0.000 2.345 320 S HA -0.087 4.382 4.470 -0.002 0.000 0.220 320 S C 2.311 176.629 174.600 -0.470 0.000 1.031 320 S CA 1.087 59.201 58.200 -0.143 0.000 0.996 320 S CB -0.522 62.612 63.200 -0.110 0.000 0.882 320 S HN 0.266 nan 8.310 nan 0.000 0.445 321 A N 0.490 122.763 122.820 -0.911 0.000 2.070 321 A HA -0.074 4.244 4.320 -0.002 0.000 0.220 321 A C 1.739 179.008 177.584 -0.525 0.000 1.159 321 A CA 1.823 52.944 52.037 -1.526 0.000 0.656 321 A CB -0.685 17.587 19.000 -1.213 0.000 0.800 321 A HN 0.609 nan 8.150 nan 0.000 0.453 322 D N -1.016 119.260 120.400 -0.206 0.000 2.355 322 D HA 0.118 4.757 4.640 -0.002 0.000 0.218 322 D C 0.710 177.048 176.300 0.062 0.000 1.004 322 D CA 0.046 54.057 54.000 0.018 0.000 0.880 322 D CB -0.097 40.811 40.800 0.180 0.000 0.911 322 D HN 0.418 nan 8.370 nan 0.000 0.528 323 L N 0.000 121.229 121.223 0.010 0.000 2.949 323 L HA 0.000 4.338 4.340 -0.002 0.000 0.249 323 L CA 0.000 54.875 54.840 0.059 0.000 0.813 323 L CB 0.000 42.089 42.059 0.049 0.000 0.961 323 L HN 0.000 nan 8.230 nan 0.000 0.502