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 2h9g_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL SCAASGFSIG KSGIHWVRQA PGKGLEWVAV DATA SEQUENCE IPHDGNTAYA DSVKGRFTIS ADTSKNTAYL QLRAEDTAVY YCARRLALVM DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPSSXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.527 176.600 -0.121 0.000 1.382 1 E CA 0.000 56.372 56.400 -0.046 0.000 0.976 1 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 2 V N 3.303 123.020 119.914 -0.327 0.000 2.509 2 V HA 0.496 4.625 4.120 0.015 0.000 0.284 2 V C -0.145 175.778 176.094 -0.284 0.000 1.047 2 V CA -0.171 61.852 62.300 -0.461 0.000 0.952 2 V CB 1.401 32.489 31.823 -1.225 0.000 0.988 2 V HN 0.683 nan 8.190 nan 0.000 0.469 3 Q N 3.593 123.351 119.800 -0.071 0.000 2.320 3 Q HA 0.614 4.963 4.340 0.015 0.000 0.272 3 Q C -2.170 173.874 176.000 0.074 0.000 1.023 3 Q CA -0.636 55.187 55.803 0.034 0.000 0.855 3 Q CB 2.262 31.021 28.738 0.035 0.000 1.367 3 Q HN 0.711 nan 8.270 nan 0.000 0.406 4 L N 3.270 124.557 121.223 0.107 0.000 2.341 4 L HA 0.690 5.039 4.340 0.015 0.000 0.278 4 L C -0.993 175.919 176.870 0.070 0.000 1.005 4 L CA -1.087 53.799 54.840 0.077 0.000 0.818 4 L CB 2.118 44.223 42.059 0.076 0.000 1.259 4 L HN 0.404 nan 8.230 nan 0.000 0.418 5 V N 2.203 122.142 119.914 0.042 0.000 2.409 5 V HA 0.253 4.382 4.120 0.015 0.000 0.290 5 V C -0.338 175.798 176.094 0.070 0.000 1.017 5 V CA -0.806 61.531 62.300 0.061 0.000 0.841 5 V CB 1.569 33.421 31.823 0.048 0.000 1.003 5 V HN 0.674 nan 8.190 nan 0.000 0.426 6 E N 2.812 123.078 120.200 0.110 0.000 2.373 6 E HA 0.549 4.908 4.350 0.015 0.000 0.267 6 E C 0.238 176.925 176.600 0.144 0.000 1.032 6 E CA 0.064 56.573 56.400 0.181 0.000 0.889 6 E CB 1.008 30.856 29.700 0.248 0.000 0.984 6 E HN 0.865 nan 8.360 nan 0.000 0.425 7 S N 0.389 116.180 115.700 0.152 0.000 2.651 7 S HA 0.786 5.264 4.470 0.015 0.000 0.279 7 S C 0.621 175.257 174.600 0.060 0.000 1.148 7 S CA -0.468 57.786 58.200 0.089 0.000 0.837 7 S CB 1.827 65.068 63.200 0.068 0.000 1.138 7 S HN 0.907 nan 8.310 nan 0.000 0.478 8 G N -0.541 108.267 108.800 0.014 0.000 2.184 8 G HA2 0.057 4.026 3.960 0.015 0.000 0.206 8 G HA3 0.057 4.026 3.960 0.015 0.000 0.206 8 G C 0.571 175.427 174.900 -0.072 0.000 0.995 8 G CA -0.071 45.010 45.100 -0.033 0.000 0.651 8 G HN 1.444 nan 8.290 nan 0.000 0.511 9 G N -0.262 108.506 108.800 -0.053 0.000 2.594 9 G HA2 0.739 4.708 3.960 0.015 0.000 0.243 9 G HA3 0.739 4.708 3.960 0.015 0.000 0.243 9 G C 0.567 175.432 174.900 -0.059 0.000 1.229 9 G CA 0.813 45.874 45.100 -0.065 0.000 0.843 9 G HN 1.668 nan 8.290 nan 0.000 0.578 10 G N -1.006 107.758 108.800 -0.060 0.000 2.315 10 G HA2 0.487 4.455 3.960 0.015 0.000 0.294 10 G HA3 0.487 4.455 3.960 0.015 0.000 0.294 10 G C -1.838 173.038 174.900 -0.040 0.000 1.300 10 G CA -0.665 44.404 45.100 -0.052 0.000 0.843 10 G HN 1.193 nan 8.290 nan 0.000 0.527 11 L N 1.062 122.268 121.223 -0.027 0.000 2.275 11 L HA 0.810 5.158 4.340 0.015 0.000 0.288 11 L C 0.281 177.165 176.870 0.024 0.000 1.046 11 L CA -0.662 54.183 54.840 0.008 0.000 0.805 11 L CB 1.140 43.207 42.059 0.014 0.000 1.193 11 L HN 1.169 nan 8.230 nan 0.000 0.426 12 V N 1.871 121.807 119.914 0.037 0.000 3.141 12 V HA 0.633 4.762 4.120 0.015 0.000 0.312 12 V C -0.439 175.688 176.094 0.056 0.000 1.157 12 V CA -1.016 61.301 62.300 0.029 0.000 1.041 12 V CB 1.686 33.504 31.823 -0.009 0.000 1.071 12 V HN 0.741 nan 8.190 nan 0.000 0.441 13 Q N 0.839 120.665 119.800 0.042 0.000 2.306 13 Q HA 0.417 4.766 4.340 0.015 0.000 0.241 13 Q C -2.533 173.490 176.000 0.039 0.000 0.948 13 Q CA -1.676 54.154 55.803 0.045 0.000 0.886 13 Q CB 0.902 29.658 28.738 0.030 0.000 1.227 13 Q HN 0.558 nan 8.270 nan 0.000 0.457 14 P HA -0.021 nan 4.420 nan 0.000 0.264 14 P C 0.559 177.875 177.300 0.026 0.000 1.193 14 P CA 1.050 64.174 63.100 0.039 0.000 0.763 14 P CB 0.301 32.022 31.700 0.036 0.000 0.810 15 G N 1.697 110.513 108.800 0.027 0.000 2.217 15 G HA2 -0.162 3.807 3.960 0.015 0.000 0.246 15 G HA3 -0.162 3.807 3.960 0.015 0.000 0.246 15 G C 0.630 175.534 174.900 0.007 0.000 0.990 15 G CA -0.118 44.992 45.100 0.016 0.000 0.627 15 G HN 0.885 nan 8.290 nan 0.000 0.522 16 G N -0.437 108.366 108.800 0.005 0.000 2.563 16 G HA2 0.589 4.558 3.960 0.015 0.000 0.283 16 G HA3 0.589 4.558 3.960 0.015 0.000 0.283 16 G C -0.129 174.751 174.900 -0.032 0.000 1.309 16 G CA 0.695 45.787 45.100 -0.012 0.000 1.022 16 G HN 0.889 nan 8.290 nan 0.000 0.501 17 S N -1.295 114.370 115.700 -0.057 0.000 2.542 17 S HA 0.688 5.167 4.470 0.015 0.000 0.293 17 S C -1.329 173.194 174.600 -0.128 0.000 1.089 17 S CA -0.350 57.792 58.200 -0.096 0.000 0.961 17 S CB 1.722 64.871 63.200 -0.086 0.000 1.062 17 S HN 0.450 nan 8.310 nan 0.000 0.483 18 L N 2.284 123.389 121.223 -0.197 0.000 2.472 18 L HA 0.602 4.951 4.340 0.015 0.000 0.260 18 L C -0.846 175.854 176.870 -0.284 0.000 0.963 18 L CA -0.365 54.342 54.840 -0.221 0.000 0.829 18 L CB 2.077 43.989 42.059 -0.245 0.000 1.348 18 L HN 0.712 nan 8.230 nan 0.000 0.408 19 R N 4.176 124.538 120.500 -0.229 0.000 2.360 19 R HA 0.713 5.062 4.340 0.015 0.000 0.318 19 R C -1.644 174.539 176.300 -0.195 0.000 0.950 19 R CA -0.522 55.445 56.100 -0.222 0.000 0.837 19 R CB 0.800 31.009 30.300 -0.151 0.000 1.165 19 R HN 0.670 nan 8.270 nan 0.000 0.458 20 L N 2.999 124.042 121.223 -0.300 0.000 2.334 20 L HA 0.465 4.814 4.340 0.015 0.000 0.277 20 L C -0.144 176.739 176.870 0.022 0.000 1.075 20 L CA -0.655 54.039 54.840 -0.243 0.000 0.804 20 L CB 1.843 43.521 42.059 -0.635 0.000 1.174 20 L HN 0.693 nan 8.230 nan 0.000 0.438 21 S N 0.654 116.468 115.700 0.189 0.000 2.566 21 S HA 0.490 4.969 4.470 0.015 0.000 0.298 21 S C -0.958 173.814 174.600 0.286 0.000 1.083 21 S CA -0.638 57.716 58.200 0.257 0.000 0.978 21 S CB 2.126 65.471 63.200 0.241 0.000 1.073 21 S HN 0.727 nan 8.310 nan 0.000 0.491 22 C N 2.768 122.140 119.300 0.121 0.000 2.478 22 C HA 0.775 5.244 4.460 0.015 0.000 0.334 22 C C 0.108 175.040 174.990 -0.096 0.000 1.106 22 C CA -0.522 58.500 59.018 0.007 0.000 1.363 22 C CB -1.182 26.447 27.740 -0.184 0.000 1.941 22 C HN 0.981 nan 8.230 nan 0.000 0.436 23 A N 4.833 127.620 122.820 -0.055 0.000 2.347 23 A HA 0.712 5.041 4.320 0.015 0.000 0.287 23 A C 0.458 177.990 177.584 -0.087 0.000 1.199 23 A CA 0.272 52.264 52.037 -0.076 0.000 0.851 23 A CB 0.279 19.260 19.000 -0.032 0.000 1.118 23 A HN 1.776 nan 8.150 nan 0.000 0.525 24 A N 2.888 125.615 122.820 -0.156 0.000 2.306 24 A HA 0.748 5.076 4.320 0.015 0.000 0.314 24 A C 0.254 177.702 177.584 -0.228 0.000 1.164 24 A CA -0.363 51.550 52.037 -0.208 0.000 0.822 24 A CB 0.640 19.365 19.000 -0.459 0.000 1.130 24 A HN 0.948 nan 8.150 nan 0.000 0.496 25 S N -0.134 115.477 115.700 -0.149 0.000 2.548 25 S HA 0.731 5.210 4.470 0.015 0.000 0.286 25 S C 0.739 175.302 174.600 -0.061 0.000 1.098 25 S CA 0.034 58.162 58.200 -0.119 0.000 0.930 25 S CB 1.718 64.883 63.200 -0.058 0.000 1.070 25 S HN 2.308 nan 8.310 nan 0.000 0.480 26 G N 0.745 109.509 108.800 -0.059 0.000 2.176 26 G HA2 -0.193 3.776 3.960 0.015 0.000 0.253 26 G HA3 -0.193 3.776 3.960 0.015 0.000 0.253 26 G C -0.204 174.766 174.900 0.116 0.000 0.979 26 G CA 0.647 45.753 45.100 0.011 0.000 0.641 26 G HN 1.450 nan 8.290 nan 0.000 0.530 27 F N -1.034 118.858 119.950 -0.096 0.000 2.741 27 F HA 0.789 5.311 4.527 -0.008 0.000 0.311 27 F C -0.509 175.256 175.800 -0.058 0.000 1.149 27 F CA -1.054 56.901 58.000 -0.075 0.000 0.930 27 F CB 0.798 39.747 39.000 -0.086 0.000 1.312 27 F HN 0.066 nan 8.300 nan 0.000 0.450 28 S N 2.441 118.093 115.700 -0.080 0.000 2.452 28 S HA 0.416 4.894 4.470 0.015 0.000 0.284 28 S C 1.279 175.811 174.600 -0.114 0.000 1.171 28 S CA -0.622 57.475 58.200 -0.171 0.000 1.064 28 S CB 0.768 63.948 63.200 -0.034 0.000 0.967 28 S HN 0.686 nan 8.310 nan 0.000 0.484 29 I N 2.798 123.185 120.570 -0.306 0.000 2.264 29 I HA -0.173 4.006 4.170 0.015 0.000 0.248 29 I C 2.502 178.629 176.117 0.018 0.000 1.111 29 I CA 1.224 62.466 61.300 -0.098 0.000 1.382 29 I CB -0.456 37.435 38.000 -0.182 0.000 1.060 29 I HN 0.813 nan 8.210 nan 0.000 0.418 30 G N 0.498 109.297 108.800 -0.002 0.000 2.470 30 G HA2 -0.214 3.755 3.960 0.015 0.000 0.220 30 G HA3 -0.214 3.755 3.960 0.015 0.000 0.220 30 G C 1.604 176.543 174.900 0.065 0.000 1.121 30 G CA 0.465 45.594 45.100 0.048 0.000 0.766 30 G HN 0.369 nan 8.290 nan 0.000 0.553 31 K N -0.078 120.357 120.400 0.059 0.000 2.374 31 K HA 0.196 4.525 4.320 0.015 0.000 0.196 31 K C 1.200 177.843 176.600 0.071 0.000 1.023 31 K CA 0.586 56.900 56.287 0.044 0.000 1.103 31 K CB 0.549 33.077 32.500 0.048 0.000 0.848 31 K HN 0.451 nan 8.250 nan 0.000 0.528 32 S N -1.342 114.428 115.700 0.116 0.000 4.274 32 S HA 0.618 5.097 4.470 0.015 0.000 0.171 32 S C 0.421 175.079 174.600 0.096 0.000 1.154 32 S CA -0.105 58.162 58.200 0.111 0.000 1.145 32 S CB 1.261 64.550 63.200 0.149 0.000 1.986 32 S HN 0.221 nan 8.310 nan 0.000 0.795 33 G N 0.290 109.166 108.800 0.126 0.000 2.337 33 G HA2 0.446 4.414 3.960 0.015 0.000 0.298 33 G HA3 0.446 4.414 3.960 0.015 0.000 0.298 33 G C -2.311 172.606 174.900 0.029 0.000 1.335 33 G CA -0.652 44.473 45.100 0.041 0.000 0.875 33 G HN 0.718 nan 8.290 nan 0.000 0.579 34 I N 0.719 121.232 120.570 -0.095 0.000 2.619 34 I HA 0.391 4.570 4.170 0.015 0.000 0.292 34 I C -0.754 175.189 176.117 -0.289 0.000 1.100 34 I CA -0.860 60.349 61.300 -0.152 0.000 1.043 34 I CB 2.493 40.386 38.000 -0.180 0.000 1.239 34 I HN 0.500 nan 8.210 nan 0.000 0.420 35 H N 3.452 122.382 119.070 -0.232 0.000 2.499 35 H HA 0.329 4.892 4.556 0.012 0.000 0.340 35 H C -1.526 173.554 175.328 -0.413 0.000 1.148 35 H CA -0.374 55.571 56.048 -0.171 0.000 1.215 35 H CB 2.141 31.870 29.762 -0.055 0.000 1.529 35 H HN 0.463 nan 8.280 nan 0.000 0.510 36 W N 1.535 122.795 121.300 -0.066 0.000 2.587 36 W HA 0.482 5.155 4.660 0.021 0.000 0.324 36 W C -0.793 175.664 176.519 -0.104 0.000 1.040 36 W CA -0.481 56.834 57.345 -0.051 0.000 1.222 36 W CB 1.640 31.098 29.460 -0.003 0.000 1.381 36 W HN 0.153 nan 8.180 nan 0.000 0.483 37 V N 3.826 123.899 119.914 0.266 0.000 2.841 37 V HA 0.606 4.734 4.120 0.015 0.000 0.310 37 V C -0.411 175.853 176.094 0.284 0.000 1.090 37 V CA -1.382 61.067 62.300 0.248 0.000 0.930 37 V CB 2.028 34.002 31.823 0.251 0.000 1.014 37 V HN 0.588 nan 8.190 nan 0.000 0.425 38 R N 2.822 123.394 120.500 0.120 0.000 2.807 38 R HA 0.818 5.167 4.340 0.015 0.000 0.276 38 R C -1.158 175.158 176.300 0.026 0.000 0.979 38 R CA -0.902 55.110 56.100 -0.148 0.000 0.928 38 R CB 2.486 32.365 30.300 -0.703 0.000 1.191 38 R HN 0.670 nan 8.270 nan 0.000 0.471 39 Q N 2.039 121.838 119.800 -0.002 0.000 2.337 39 Q HA 0.444 4.793 4.340 0.015 0.000 0.264 39 Q C -1.206 174.803 176.000 0.016 0.000 1.007 39 Q CA -0.529 55.322 55.803 0.081 0.000 0.727 39 Q CB 2.077 30.942 28.738 0.211 0.000 1.256 39 Q HN 0.845 nan 8.270 nan 0.000 0.467 40 A N 4.888 127.722 122.820 0.024 0.000 2.483 40 A HA 0.389 4.718 4.320 0.015 0.000 0.238 40 A C -2.238 175.381 177.584 0.060 0.000 1.070 40 A CA -0.979 51.082 52.037 0.040 0.000 0.770 40 A CB -0.231 18.801 19.000 0.053 0.000 1.008 40 A HN 0.587 nan 8.150 nan 0.000 0.497 41 P HA 0.161 nan 4.420 nan 0.000 0.256 41 P C 1.016 178.364 177.300 0.080 0.000 1.173 41 P CA 2.098 65.245 63.100 0.078 0.000 0.768 41 P CB 0.260 32.018 31.700 0.098 0.000 0.758 42 G N 1.874 110.718 108.800 0.074 0.000 2.179 42 G HA2 -0.227 3.742 3.960 0.015 0.000 0.260 42 G HA3 -0.227 3.742 3.960 0.015 0.000 0.260 42 G C 0.370 175.305 174.900 0.059 0.000 0.977 42 G CA 0.016 45.157 45.100 0.067 0.000 0.641 42 G HN 0.492 nan 8.290 nan 0.000 0.533 43 K N 0.033 120.470 120.400 0.062 0.000 2.380 43 K HA 0.691 5.020 4.320 0.015 0.000 0.243 43 K C 1.128 177.765 176.600 0.061 0.000 1.071 43 K CA -0.060 56.262 56.287 0.058 0.000 0.942 43 K CB 0.884 33.419 32.500 0.059 0.000 1.324 43 K HN 0.243 nan 8.250 nan 0.000 0.517 44 G N 0.068 108.905 108.800 0.061 0.000 2.574 44 G HA2 0.488 4.457 3.960 0.015 0.000 0.248 44 G HA3 0.488 4.457 3.960 0.015 0.000 0.248 44 G C -0.602 174.356 174.900 0.096 0.000 1.422 44 G CA -0.681 44.458 45.100 0.066 0.000 1.051 44 G HN 0.285 nan 8.290 nan 0.000 0.560 45 L N 0.117 121.407 121.223 0.112 0.000 2.295 45 L HA 0.503 4.852 4.340 0.015 0.000 0.285 45 L C -0.183 176.796 176.870 0.182 0.000 1.035 45 L CA -0.393 54.553 54.840 0.176 0.000 0.806 45 L CB 1.784 43.964 42.059 0.202 0.000 1.214 45 L HN 0.548 nan 8.230 nan 0.000 0.426 46 E N 2.820 123.138 120.200 0.197 0.000 2.216 46 E HA 0.142 4.501 4.350 0.015 0.000 0.260 46 E C -1.414 175.350 176.600 0.274 0.000 0.880 46 E CA -0.779 55.744 56.400 0.206 0.000 0.765 46 E CB 1.362 31.142 29.700 0.134 0.000 1.174 46 E HN 0.508 nan 8.360 nan 0.000 0.417 47 W N 5.753 127.133 121.300 0.133 0.000 2.181 47 W HA 0.156 4.823 4.660 0.012 0.000 0.335 47 W C 0.545 177.167 176.519 0.173 0.000 1.310 47 W CA 0.297 57.733 57.345 0.151 0.000 1.226 47 W CB 1.205 30.738 29.460 0.122 0.000 1.155 47 W HN 0.395 nan 8.180 nan 0.000 0.565 48 V N 3.163 122.777 119.914 -0.501 0.000 3.090 48 V HA 0.686 4.815 4.120 0.015 0.000 0.237 48 V C 0.293 175.855 176.094 -0.888 0.000 1.209 48 V CA 0.713 62.777 62.300 -0.393 0.000 1.209 48 V CB -0.271 31.600 31.823 0.079 0.000 0.971 48 V HN 1.052 nan 8.190 nan 0.000 0.477 49 A N -0.854 121.189 122.820 -1.295 0.000 2.586 49 A HA 0.796 5.125 4.320 0.015 0.000 0.291 49 A C -1.587 175.700 177.584 -0.495 0.000 1.062 49 A CA 0.210 51.683 52.037 -0.941 0.000 0.666 49 A CB 1.700 20.489 19.000 -0.352 0.000 1.281 49 A HN 1.156 nan 8.150 nan 0.000 0.421 50 V N 1.367 121.175 119.914 -0.177 0.000 3.049 50 V HA 0.850 4.979 4.120 0.015 0.000 0.309 50 V C -0.877 175.139 176.094 -0.130 0.000 1.148 50 V CA -0.121 62.127 62.300 -0.087 0.000 0.990 50 V CB 1.896 33.737 31.823 0.030 0.000 1.039 50 V HN 1.251 nan 8.190 nan 0.000 0.430 51 I N 4.239 124.736 120.570 -0.121 0.000 3.767 51 I HA 0.706 4.885 4.170 0.015 0.000 0.276 51 I C -2.349 173.739 176.117 -0.049 0.000 1.128 51 I CA -1.784 59.480 61.300 -0.060 0.000 1.212 51 I CB 2.997 40.994 38.000 -0.005 0.000 1.369 51 I HN 0.607 nan 8.210 nan 0.000 0.459 52 P HA 0.168 nan 4.420 nan 0.000 0.528 52 P C 0.157 177.498 177.300 0.068 0.000 1.158 52 P CA 0.018 63.148 63.100 0.050 0.000 2.411 52 P CB 0.416 32.139 31.700 0.038 0.000 1.202 53 H N 2.237 121.315 119.070 0.014 0.000 2.353 53 H HA -0.102 4.467 4.556 0.022 0.000 0.300 53 H C 0.782 176.120 175.328 0.017 0.000 1.090 53 H CA 2.565 58.621 56.048 0.015 0.000 1.327 53 H CB -0.087 29.684 29.762 0.016 0.000 1.383 53 H HN -0.015 nan 8.280 nan 0.000 0.508 54 D N -2.181 118.169 120.400 -0.083 0.000 2.503 54 D HA 0.163 4.812 4.640 0.015 0.000 0.218 54 D C 1.500 177.778 176.300 -0.036 0.000 1.183 54 D CA 0.468 54.397 54.000 -0.118 0.000 0.827 54 D CB -0.248 40.528 40.800 -0.040 0.000 1.034 54 D HN 0.503 nan 8.370 nan 0.000 0.510 55 G N 0.763 109.558 108.800 -0.007 0.000 2.168 55 G HA2 -0.352 3.617 3.960 0.015 0.000 0.263 55 G HA3 -0.352 3.617 3.960 0.015 0.000 0.263 55 G C 0.163 175.082 174.900 0.032 0.000 0.977 55 G CA 0.139 45.249 45.100 0.017 0.000 0.659 55 G HN 0.573 nan 8.290 nan 0.000 0.533 56 N N 1.295 120.014 118.700 0.031 0.000 2.497 56 N HA 0.498 5.247 4.740 0.015 0.000 0.268 56 N C 0.525 176.049 175.510 0.023 0.000 1.171 56 N CA 1.026 54.098 53.050 0.037 0.000 0.948 56 N CB 0.712 39.222 38.487 0.040 0.000 1.069 56 N HN 0.643 nan 8.380 nan 0.000 0.460 57 T N -0.118 114.451 114.554 0.025 0.000 2.906 57 T HA 0.901 5.260 4.350 0.015 0.000 0.295 57 T C -0.887 173.780 174.700 -0.054 0.000 1.075 57 T CA -0.954 61.111 62.100 -0.058 0.000 1.005 57 T CB 1.651 70.488 68.868 -0.051 0.000 1.136 57 T HN 0.541 nan 8.240 nan 0.000 0.498 58 A N 1.001 123.703 122.820 -0.196 0.000 2.572 58 A HA 0.797 5.126 4.320 0.015 0.000 0.295 58 A C -2.095 175.360 177.584 -0.215 0.000 1.072 58 A CA -1.003 51.042 52.037 0.013 0.000 0.691 58 A CB 1.227 20.379 19.000 0.255 0.000 1.291 58 A HN 0.829 nan 8.150 nan 0.000 0.404 59 Y N -0.031 120.422 120.300 0.254 0.000 2.524 59 Y HA 0.636 5.197 4.550 0.017 0.000 0.347 59 Y C 0.638 176.664 175.900 0.210 0.000 1.005 59 Y CA -0.255 57.886 58.100 0.067 0.000 1.025 59 Y CB 2.185 40.661 38.460 0.026 0.000 1.275 59 Y HN 1.015 nan 8.280 nan 0.000 0.460 60 A N 1.101 124.066 122.820 0.241 0.000 2.445 60 A HA 0.135 4.464 4.320 0.015 0.000 0.242 60 A C 0.536 178.215 177.584 0.158 0.000 1.075 60 A CA -0.125 52.084 52.037 0.287 0.000 0.777 60 A CB 0.088 19.201 19.000 0.188 0.000 1.013 60 A HN 0.916 nan 8.150 nan 0.000 0.493 61 D N 1.016 121.500 120.400 0.139 0.000 2.149 61 D HA -0.131 4.518 4.640 0.015 0.000 0.198 61 D C 2.136 178.436 176.300 0.000 0.000 0.990 61 D CA 2.117 56.158 54.000 0.068 0.000 0.839 61 D CB -0.149 40.691 40.800 0.066 0.000 0.948 61 D HN 0.573 nan 8.370 nan 0.000 0.460 62 S N -0.567 115.126 115.700 -0.011 0.000 2.420 62 S HA -0.124 4.355 4.470 0.015 0.000 0.237 62 S C 1.953 176.438 174.600 -0.191 0.000 1.023 62 S CA 0.648 58.806 58.200 -0.071 0.000 0.991 62 S CB -0.056 63.111 63.200 -0.054 0.000 0.792 62 S HN 0.141 nan 8.310 nan 0.000 0.488 63 V N -0.011 119.755 119.914 -0.246 0.000 3.612 63 V HA 0.247 4.375 4.120 0.015 0.000 0.268 63 V C 0.494 176.366 176.094 -0.370 0.000 1.365 63 V CA -0.076 61.905 62.300 -0.533 0.000 1.044 63 V CB 0.190 31.647 31.823 -0.610 0.000 0.820 63 V HN 0.168 nan 8.190 nan 0.000 0.444 64 K N 1.175 121.458 120.400 -0.195 0.000 2.504 64 K HA 0.268 4.597 4.320 0.015 0.000 0.278 64 K C 1.187 177.667 176.600 -0.201 0.000 1.025 64 K CA 1.334 57.501 56.287 -0.200 0.000 1.093 64 K CB -0.061 32.401 32.500 -0.064 0.000 0.873 64 K HN 0.418 nan 8.250 nan 0.000 0.483 65 G N 3.766 112.413 108.800 -0.256 0.000 2.241 65 G HA2 -0.321 3.648 3.960 0.015 0.000 0.244 65 G HA3 -0.321 3.648 3.960 0.015 0.000 0.244 65 G C 1.046 175.878 174.900 -0.114 0.000 0.998 65 G CA 0.477 45.480 45.100 -0.161 0.000 0.621 65 G HN 0.620 nan 8.290 nan 0.000 0.519 66 R N -1.223 119.217 120.500 -0.100 0.000 2.191 66 R HA 0.374 4.723 4.340 0.015 0.000 0.196 66 R C 0.268 176.716 176.300 0.247 0.000 0.991 66 R CA 0.303 56.431 56.100 0.045 0.000 1.075 66 R CB 0.273 30.600 30.300 0.044 0.000 1.040 66 R HN 0.261 nan 8.270 nan 0.000 0.526 67 F N 0.938 120.785 119.950 -0.173 0.000 2.425 67 F HA 0.396 4.931 4.527 0.014 0.000 0.331 67 F C 0.222 175.917 175.800 -0.174 0.000 1.085 67 F CA -1.055 56.864 58.000 -0.136 0.000 1.028 67 F CB 1.837 40.803 39.000 -0.056 0.000 1.177 67 F HN -0.285 nan 8.300 nan 0.000 0.487 68 T N 4.039 118.674 114.554 0.135 0.000 2.881 68 T HA 0.459 4.817 4.350 0.015 0.000 0.291 68 T C -0.555 174.289 174.700 0.240 0.000 0.990 68 T CA -0.399 61.815 62.100 0.189 0.000 0.976 68 T CB 1.555 70.467 68.868 0.072 0.000 0.970 68 T HN 0.485 nan 8.240 nan 0.000 0.438 69 I N 3.804 124.603 120.570 0.382 0.000 2.353 69 I HA 0.608 4.787 4.170 0.015 0.000 0.293 69 I C 0.084 176.315 176.117 0.190 0.000 0.992 69 I CA 0.105 61.531 61.300 0.210 0.000 1.268 69 I CB 0.627 38.703 38.000 0.127 0.000 1.387 69 I HN 0.822 nan 8.210 nan 0.000 0.478 70 S N 5.884 121.707 115.700 0.205 0.000 2.685 70 S HA 0.962 5.441 4.470 0.015 0.000 0.282 70 S C -0.929 173.803 174.600 0.219 0.000 1.159 70 S CA -0.719 57.603 58.200 0.203 0.000 0.833 70 S CB 1.886 65.209 63.200 0.206 0.000 1.151 70 S HN 0.896 nan 8.310 nan 0.000 0.485 71 A N 0.174 123.104 122.820 0.183 0.000 2.572 71 A HA 0.748 5.077 4.320 0.015 0.000 0.295 71 A C -1.845 175.830 177.584 0.151 0.000 1.072 71 A CA -0.527 51.570 52.037 0.101 0.000 0.691 71 A CB 1.693 20.709 19.000 0.026 0.000 1.291 71 A HN 0.809 nan 8.150 nan 0.000 0.404 72 D N 1.824 122.298 120.400 0.124 0.000 2.446 72 D HA 0.299 4.948 4.640 0.015 0.000 0.251 72 D C 0.522 176.840 176.300 0.030 0.000 1.137 72 D CA -0.080 53.996 54.000 0.127 0.000 0.890 72 D CB 1.392 42.338 40.800 0.244 0.000 1.071 72 D HN 0.426 nan 8.370 nan 0.000 0.528 73 T N 0.634 115.197 114.554 0.015 0.000 2.833 73 T HA -0.157 4.201 4.350 0.015 0.000 0.269 73 T C 2.047 176.735 174.700 -0.020 0.000 1.054 73 T CA 1.617 63.708 62.100 -0.015 0.000 1.135 73 T CB 0.107 68.975 68.868 0.000 0.000 0.869 73 T HN 0.487 nan 8.240 nan 0.000 0.466 74 S N 1.714 117.415 115.700 0.002 0.000 2.399 74 S HA -0.058 4.421 4.470 0.015 0.000 0.231 74 S C 1.720 176.315 174.600 -0.009 0.000 1.022 74 S CA 0.801 59.000 58.200 -0.002 0.000 0.983 74 S CB -0.287 62.919 63.200 0.010 0.000 0.803 74 S HN 0.488 nan 8.310 nan 0.000 0.480 75 K N 0.737 121.138 120.400 0.002 0.000 2.374 75 K HA 0.246 4.575 4.320 0.015 0.000 0.196 75 K C 0.142 176.710 176.600 -0.055 0.000 1.023 75 K CA 0.132 56.416 56.287 -0.005 0.000 1.103 75 K CB -0.106 32.423 32.500 0.048 0.000 0.848 75 K HN 0.324 nan 8.250 nan 0.000 0.528 76 N N 1.671 120.320 118.700 -0.085 0.000 2.727 76 N HA -0.143 4.606 4.740 0.015 0.000 0.249 76 N C -1.588 173.809 175.510 -0.189 0.000 1.048 76 N CA 1.012 53.968 53.050 -0.157 0.000 0.714 76 N CB -0.946 37.425 38.487 -0.193 0.000 0.959 76 N HN 0.092 nan 8.380 nan 0.000 0.544 77 T N -0.507 113.932 114.554 -0.190 0.000 2.893 77 T HA 0.825 5.184 4.350 0.015 0.000 0.293 77 T C -0.331 174.087 174.700 -0.471 0.000 1.027 77 T CA 0.006 61.916 62.100 -0.316 0.000 0.988 77 T CB 1.876 70.553 68.868 -0.318 0.000 1.043 77 T HN 0.365 nan 8.240 nan 0.000 0.461 78 A N 2.081 124.619 122.820 -0.471 0.000 2.330 78 A HA 0.906 5.235 4.320 0.015 0.000 0.329 78 A C -1.763 175.548 177.584 -0.455 0.000 1.135 78 A CA -0.690 51.122 52.037 -0.375 0.000 0.817 78 A CB 0.845 19.806 19.000 -0.065 0.000 1.269 78 A HN 0.794 nan 8.150 nan 0.000 0.469 79 Y N -0.305 120.127 120.300 0.221 0.000 2.477 79 Y HA 0.578 5.139 4.550 0.018 0.000 0.347 79 Y C -0.596 175.310 175.900 0.009 0.000 0.981 79 Y CA -0.828 57.343 58.100 0.119 0.000 1.033 79 Y CB 2.052 40.523 38.460 0.019 0.000 1.245 79 Y HN 0.527 nan 8.280 nan 0.000 0.455 80 L N 3.464 124.579 121.223 -0.180 0.000 2.324 80 L HA 0.510 4.859 4.340 0.015 0.000 0.274 80 L C -0.554 176.067 176.870 -0.415 0.000 1.012 80 L CA -0.585 53.971 54.840 -0.473 0.000 0.859 80 L CB 0.896 42.221 42.059 -1.224 0.000 1.224 80 L HN 0.695 nan 8.230 nan 0.000 0.429 81 Q N 4.177 123.835 119.800 -0.237 0.000 2.299 81 Q HA 0.776 5.125 4.340 0.015 0.000 0.246 81 Q C -1.666 174.118 176.000 -0.361 0.000 0.935 81 Q CA 0.226 55.883 55.803 -0.244 0.000 0.887 81 Q CB 1.061 29.724 28.738 -0.124 0.000 1.223 81 Q HN 0.725 nan 8.270 nan 0.000 0.439 82 L N 2.696 123.967 121.223 0.081 0.000 2.700 82 L HA 0.501 4.849 4.340 0.015 0.000 0.255 82 L C -1.037 175.890 176.870 0.094 0.000 0.933 82 L CA -0.616 54.294 54.840 0.116 0.000 0.920 82 L CB 2.196 44.293 42.059 0.063 0.000 1.472 82 L HN 0.662 nan 8.230 nan 0.000 0.426 83 R N 0.685 121.253 120.500 0.113 0.000 2.803 83 R HA 0.677 5.025 4.340 0.015 0.000 0.276 83 R C 0.762 177.123 176.300 0.101 0.000 0.978 83 R CA -0.214 55.938 56.100 0.086 0.000 0.939 83 R CB 1.796 32.136 30.300 0.067 0.000 1.179 83 R HN 0.761 nan 8.270 nan 0.000 0.472 84 A N 1.958 124.829 122.820 0.086 0.000 1.940 84 A HA -0.261 4.068 4.320 0.015 0.000 0.221 84 A C 1.656 179.306 177.584 0.110 0.000 1.190 84 A CA 2.134 54.230 52.037 0.098 0.000 0.647 84 A CB -0.586 18.460 19.000 0.077 0.000 0.821 84 A HN 0.881 nan 8.150 nan 0.000 0.457 85 E N -0.136 120.120 120.200 0.094 0.000 2.515 85 E HA -0.163 4.196 4.350 0.015 0.000 0.201 85 E C 0.115 176.787 176.600 0.121 0.000 1.071 85 E CA 1.117 57.572 56.400 0.092 0.000 0.880 85 E CB -0.455 29.283 29.700 0.064 0.000 0.828 85 E HN 0.591 nan 8.360 nan 0.000 0.540 86 D N 1.462 121.963 120.400 0.168 0.000 2.355 86 D HA -0.000 4.649 4.640 0.015 0.000 0.218 86 D C -0.050 176.434 176.300 0.307 0.000 1.004 86 D CA 0.361 54.527 54.000 0.277 0.000 0.880 86 D CB 0.064 41.084 40.800 0.367 0.000 0.911 86 D HN 0.062 nan 8.370 nan 0.000 0.528 87 T N 1.495 116.175 114.554 0.210 0.000 2.871 87 T HA 0.394 4.753 4.350 0.015 0.000 0.296 87 T C 0.250 175.040 174.700 0.149 0.000 0.998 87 T CA 0.128 62.343 62.100 0.193 0.000 1.162 87 T CB 0.804 69.767 68.868 0.158 0.000 0.947 87 T HN 0.178 nan 8.240 nan 0.000 0.536 88 A N 2.886 125.798 122.820 0.152 0.000 2.550 88 A HA 0.501 4.830 4.320 0.015 0.000 0.295 88 A C -0.891 176.708 177.584 0.025 0.000 1.001 88 A CA -0.898 51.143 52.037 0.006 0.000 0.660 88 A CB 0.591 19.453 19.000 -0.229 0.000 1.308 88 A HN 0.575 nan 8.150 nan 0.000 0.426 89 V N 1.655 121.525 119.914 -0.073 0.000 2.470 89 V HA 0.285 4.413 4.120 0.015 0.000 0.276 89 V C -0.802 175.138 176.094 -0.257 0.000 1.040 89 V CA 0.482 62.695 62.300 -0.145 0.000 1.008 89 V CB -0.049 31.605 31.823 -0.281 0.000 0.990 89 V HN 0.626 nan 8.190 nan 0.000 0.477 90 Y N 4.952 125.185 120.300 -0.111 0.000 2.335 90 Y HA 0.531 5.089 4.550 0.014 0.000 0.339 90 Y C -0.173 175.797 175.900 0.116 0.000 0.987 90 Y CA -0.511 57.636 58.100 0.079 0.000 1.140 90 Y CB 0.908 39.448 38.460 0.134 0.000 1.173 90 Y HN 0.526 nan 8.280 nan 0.000 0.486 91 Y N 2.046 122.605 120.300 0.431 0.000 2.387 91 Y HA 0.506 5.065 4.550 0.015 0.000 0.336 91 Y C 0.351 176.261 175.900 0.018 0.000 1.067 91 Y CA -1.443 56.828 58.100 0.284 0.000 1.114 91 Y CB 1.104 39.801 38.460 0.394 0.000 1.208 91 Y HN 0.680 nan 8.280 nan 0.000 0.458 92 C N 0.835 120.042 119.300 -0.155 0.000 2.365 92 C HA 1.019 5.488 4.460 0.015 0.000 0.349 92 C C 0.014 174.755 174.990 -0.416 0.000 1.191 92 C CA -0.719 57.894 59.018 -0.676 0.000 2.114 92 C CB 0.225 27.267 27.740 -1.163 0.000 2.367 92 C HN 1.023 nan 8.230 nan 0.000 0.530 93 A N 2.459 124.977 122.820 -0.504 0.000 2.556 93 A HA 0.889 5.218 4.320 0.015 0.000 0.294 93 A C -0.488 176.970 177.584 -0.211 0.000 1.091 93 A CA -0.897 50.843 52.037 -0.495 0.000 0.704 93 A CB 1.136 19.459 19.000 -1.129 0.000 1.300 93 A HN 1.188 nan 8.150 nan 0.000 0.406 94 R N 1.125 121.555 120.500 -0.117 0.000 2.410 94 R HA 0.471 4.820 4.340 0.015 0.000 0.288 94 R C -0.102 176.227 176.300 0.048 0.000 1.051 94 R CA -0.550 55.527 56.100 -0.039 0.000 1.021 94 R CB 0.796 30.932 30.300 -0.274 0.000 1.032 94 R HN 0.719 nan 8.270 nan 0.000 0.481 95 R N 4.177 124.766 120.500 0.149 0.000 2.413 95 R HA -0.016 4.333 4.340 0.015 0.000 0.333 95 R C 0.459 176.792 176.300 0.055 0.000 1.074 95 R CA -0.128 56.101 56.100 0.216 0.000 0.982 95 R CB 0.379 30.746 30.300 0.112 0.000 0.981 95 R HN 0.776 nan 8.270 nan 0.000 0.452 96 L N 4.157 125.393 121.223 0.023 0.000 2.341 96 L HA 0.269 4.618 4.340 0.015 0.000 0.214 96 L C 0.104 176.971 176.870 -0.005 0.000 1.115 96 L CA 1.262 56.088 54.840 -0.024 0.000 0.820 96 L CB 0.180 42.216 42.059 -0.038 0.000 0.944 96 L HN 0.642 nan 8.230 nan 0.000 0.452 97 A N -1.717 121.115 122.820 0.021 0.000 2.423 97 A HA 0.474 4.803 4.320 0.015 0.000 0.304 97 A C 0.324 177.925 177.584 0.028 0.000 1.104 97 A CA -0.395 51.650 52.037 0.014 0.000 0.757 97 A CB 0.835 19.835 19.000 0.001 0.000 1.313 97 A HN 0.118 nan 8.150 nan 0.000 0.423 98 L N 1.648 122.880 121.223 0.015 0.000 2.027 98 L HA -0.004 4.345 4.340 0.015 0.000 0.206 98 L C 1.434 178.315 176.870 0.020 0.000 1.074 98 L CA 2.351 57.201 54.840 0.016 0.000 0.745 98 L CB -0.018 42.045 42.059 0.007 0.000 0.898 98 L HN 0.472 nan 8.230 nan 0.000 0.433 99 V N -0.642 119.279 119.914 0.011 0.000 3.376 99 V HA 0.247 4.376 4.120 0.015 0.000 0.313 99 V C 0.225 176.318 176.094 -0.002 0.000 1.393 99 V CA 0.139 62.442 62.300 0.005 0.000 1.125 99 V CB -0.441 31.381 31.823 -0.003 0.000 1.037 99 V HN 0.250 nan 8.190 nan 0.000 0.440 100 M N 1.731 121.276 119.600 -0.092 0.000 2.322 100 M HA 0.464 4.953 4.480 0.015 0.000 0.286 100 M C -1.741 174.612 176.300 0.087 0.000 1.111 100 M CA -0.429 54.767 55.300 -0.173 0.000 0.941 100 M CB 2.842 35.169 32.600 -0.454 0.000 1.671 100 M HN 0.232 nan 8.290 nan 0.000 0.470 101 D N 1.105 121.508 120.400 0.005 0.000 2.533 101 D HA 0.396 5.045 4.640 0.015 0.000 0.247 101 D C -0.554 175.816 176.300 0.117 0.000 1.056 101 D CA -0.546 53.488 54.000 0.056 0.000 1.054 101 D CB 0.674 41.394 40.800 -0.133 0.000 1.400 101 D HN 0.638 nan 8.370 nan 0.000 0.533 102 Y N -2.128 118.257 120.300 0.141 0.000 3.168 102 Y HA -0.181 4.377 4.550 0.013 0.000 0.207 102 Y C -0.368 175.627 175.900 0.158 0.000 1.280 102 Y CA -0.087 58.075 58.100 0.103 0.000 1.235 102 Y CB -2.032 36.428 38.460 -0.001 0.000 1.370 102 Y HN 0.298 nan 8.280 nan 0.000 0.537 103 W N 0.802 122.106 121.300 0.007 0.000 2.193 103 W HA 0.410 5.078 4.660 0.013 0.000 0.338 103 W C 1.231 177.787 176.519 0.062 0.000 1.310 103 W CA 0.275 57.616 57.345 -0.006 0.000 1.243 103 W CB 0.384 29.759 29.460 -0.141 0.000 1.165 103 W HN 0.371 nan 8.180 nan 0.000 0.566 104 G N 1.122 110.108 108.800 0.310 0.000 2.616 104 G HA2 0.211 4.179 3.960 0.015 0.000 0.268 104 G HA3 0.211 4.179 3.960 0.015 0.000 0.268 104 G C 0.645 175.770 174.900 0.376 0.000 1.213 104 G CA -0.350 44.914 45.100 0.274 0.000 0.926 104 G HN 0.664 nan 8.290 nan 0.000 0.523 105 Q N -0.813 119.155 119.800 0.281 0.000 2.291 105 Q HA 0.276 4.625 4.340 0.015 0.000 0.206 105 Q C 1.070 177.271 176.000 0.336 0.000 0.976 105 Q CA 0.800 56.774 55.803 0.285 0.000 0.875 105 Q CB -0.224 28.615 28.738 0.168 0.000 0.927 105 Q HN 1.555 nan 8.270 nan 0.000 0.450 106 G N -0.526 108.438 108.800 0.273 0.000 2.662 106 G HA2 -0.114 3.855 3.960 0.015 0.000 0.686 106 G HA3 -0.114 3.855 3.960 0.015 0.000 0.686 106 G C -0.952 173.964 174.900 0.027 0.000 1.271 106 G CA -0.300 44.804 45.100 0.007 0.000 0.816 106 G HN 0.277 nan 8.290 nan 0.000 0.608 107 T N 0.780 115.354 114.554 0.033 0.000 2.921 107 T HA 0.581 4.939 4.350 0.015 0.000 0.297 107 T C -0.022 174.717 174.700 0.065 0.000 1.013 107 T CA -0.570 61.566 62.100 0.060 0.000 0.990 107 T CB 1.004 69.927 68.868 0.092 0.000 1.023 107 T HN 0.901 nan 8.240 nan 0.000 0.447 108 L N 5.862 127.104 121.223 0.031 0.000 2.319 108 L HA 0.632 4.981 4.340 0.015 0.000 0.280 108 L C -0.877 176.024 176.870 0.050 0.000 1.099 108 L CA -0.398 54.467 54.840 0.042 0.000 0.828 108 L CB 1.014 43.072 42.059 -0.001 0.000 1.150 108 L HN 0.436 nan 8.230 nan 0.000 0.442 109 V N 3.838 123.823 119.914 0.118 0.000 2.444 109 V HA 0.410 4.539 4.120 0.015 0.000 0.294 109 V C -0.121 176.032 176.094 0.098 0.000 1.022 109 V CA -0.476 61.866 62.300 0.069 0.000 0.850 109 V CB 2.102 33.934 31.823 0.014 0.000 0.992 109 V HN 0.805 nan 8.190 nan 0.000 0.426 110 T N 4.289 118.874 114.554 0.051 0.000 2.807 110 T HA 0.610 4.969 4.350 0.015 0.000 0.279 110 T C -0.496 174.265 174.700 0.102 0.000 0.993 110 T CA -0.486 61.662 62.100 0.079 0.000 0.970 110 T CB 1.716 70.592 68.868 0.014 0.000 0.950 110 T HN 0.322 nan 8.240 nan 0.000 0.441 111 V N 2.746 122.744 119.914 0.140 0.000 2.350 111 V HA 0.779 4.908 4.120 0.015 0.000 0.285 111 V C -0.071 176.122 176.094 0.164 0.000 1.014 111 V CA -0.513 61.864 62.300 0.129 0.000 0.831 111 V CB 1.144 33.035 31.823 0.112 0.000 1.000 111 V HN 0.940 nan 8.190 nan 0.000 0.433 112 S N 2.563 118.368 115.700 0.175 0.000 2.570 112 S HA 0.445 4.923 4.470 0.015 0.000 0.270 112 S C 0.706 175.368 174.600 0.102 0.000 1.149 112 S CA 0.171 58.471 58.200 0.167 0.000 0.837 112 S CB 2.257 65.656 63.200 0.332 0.000 1.124 112 S HN 0.904 nan 8.310 nan 0.000 0.465 113 S N 1.632 117.353 115.700 0.035 0.000 2.575 113 S HA 0.462 4.941 4.470 0.015 0.000 0.215 113 S C 0.747 175.334 174.600 -0.022 0.000 0.966 113 S CA 0.150 58.357 58.200 0.012 0.000 0.911 113 S CB -0.162 63.036 63.200 -0.004 0.000 0.780 113 S HN 1.042 nan 8.310 nan 0.000 0.514 114 A N 1.530 124.297 122.820 -0.088 0.000 2.371 114 A HA 0.665 4.994 4.320 0.015 0.000 0.257 114 A C 0.440 178.027 177.584 0.005 0.000 1.089 114 A CA -0.429 51.490 52.037 -0.198 0.000 0.794 114 A CB 0.420 19.017 19.000 -0.671 0.000 1.029 114 A HN 0.325 nan 8.150 nan 0.000 0.488 115 S N 0.210 115.927 115.700 0.029 0.000 2.610 115 S HA 0.381 4.860 4.470 0.015 0.000 0.273 115 S C 0.513 175.283 174.600 0.283 0.000 1.274 115 S CA -0.359 57.922 58.200 0.135 0.000 1.023 115 S CB 0.734 63.982 63.200 0.081 0.000 0.962 115 S HN 0.776 nan 8.310 nan 0.000 0.523 116 T N 3.442 118.163 114.554 0.278 0.000 2.933 116 T HA 0.091 4.450 4.350 0.015 0.000 0.306 116 T C 0.041 174.906 174.700 0.275 0.000 1.045 116 T CA 0.559 62.840 62.100 0.302 0.000 1.143 116 T CB 0.003 68.974 68.868 0.171 0.000 1.003 116 T HN 0.346 nan 8.240 nan 0.000 0.540 117 K N 1.570 122.182 120.400 0.353 0.000 2.565 117 K HA 0.462 4.791 4.320 0.015 0.000 0.249 117 K C 0.067 176.848 176.600 0.301 0.000 0.958 117 K CA -0.597 55.851 56.287 0.268 0.000 0.806 117 K CB 1.722 34.354 32.500 0.219 0.000 1.194 117 K HN 0.782 nan 8.250 nan 0.000 0.434 118 G N 3.851 112.790 108.800 0.230 0.000 2.503 118 G HA2 0.322 4.290 3.960 0.015 0.000 0.257 118 G HA3 0.322 4.290 3.960 0.015 0.000 0.257 118 G C -2.409 172.539 174.900 0.080 0.000 1.214 118 G CA -0.840 44.376 45.100 0.194 0.000 0.839 118 G HN 0.335 nan 8.290 nan 0.000 0.559 119 P HA 0.252 nan 4.420 nan 0.000 0.277 119 P C -0.335 176.916 177.300 -0.083 0.000 1.240 119 P CA -0.410 62.684 63.100 -0.009 0.000 0.798 119 P CB 1.425 33.074 31.700 -0.085 0.000 0.979 120 S N 0.277 115.894 115.700 -0.138 0.000 2.585 120 S HA 0.397 4.876 4.470 0.015 0.000 0.277 120 S C 0.022 174.276 174.600 -0.577 0.000 1.241 120 S CA -0.605 57.362 58.200 -0.389 0.000 1.041 120 S CB 0.718 63.633 63.200 -0.475 0.000 0.987 120 S HN 0.229 nan 8.310 nan 0.000 0.512 121 V N 3.595 123.129 119.914 -0.634 0.000 2.409 121 V HA 0.532 4.661 4.120 0.015 0.000 0.291 121 V C -1.096 174.666 176.094 -0.553 0.000 1.020 121 V CA -0.607 61.407 62.300 -0.477 0.000 0.848 121 V CB 0.524 32.199 31.823 -0.247 0.000 0.990 121 V HN 0.717 nan 8.190 nan 0.000 0.430 122 F N 5.508 125.479 119.950 0.035 0.000 2.522 122 F HA 0.655 5.191 4.527 0.015 0.000 0.324 122 F C -2.209 173.628 175.800 0.060 0.000 1.077 122 F CA -2.981 55.045 58.000 0.044 0.000 0.944 122 F CB 1.889 40.916 39.000 0.046 0.000 1.175 122 F HN 0.274 nan 8.300 nan 0.000 0.468 123 P HA 0.215 nan 4.420 nan 0.000 0.281 123 P C -0.844 176.566 177.300 0.183 0.000 1.252 123 P CA -0.083 63.134 63.100 0.195 0.000 0.778 123 P CB 0.986 32.782 31.700 0.161 0.000 0.895 124 L N 2.959 124.293 121.223 0.186 0.000 2.302 124 L HA 0.412 4.761 4.340 0.015 0.000 0.285 124 L C 0.959 177.900 176.870 0.119 0.000 1.090 124 L CA -0.646 54.281 54.840 0.145 0.000 0.866 124 L CB 0.349 42.501 42.059 0.155 0.000 1.244 124 L HN 0.372 nan 8.230 nan 0.000 0.435 125 A N 6.088 128.963 122.820 0.093 0.000 2.354 125 A HA 0.689 5.018 4.320 0.015 0.000 0.269 125 A C -2.072 175.538 177.584 0.045 0.000 1.109 125 A CA -1.104 50.979 52.037 0.076 0.000 0.800 125 A CB 0.030 19.073 19.000 0.072 0.000 1.045 125 A HN 0.411 nan 8.150 nan 0.000 0.489 126 P HA 0.279 nan 4.420 nan 0.000 0.277 126 P C -0.165 177.141 177.300 0.010 0.000 1.271 126 P CA 0.170 63.270 63.100 0.001 0.000 0.795 126 P CB 0.848 32.532 31.700 -0.026 0.000 1.101 127 S N -1.238 114.462 115.700 0.001 0.000 3.772 127 S HA -0.092 4.387 4.470 0.015 0.000 0.595 127 S C 0.123 174.728 174.600 0.009 0.000 0.670 127 S CA 0.432 58.635 58.200 0.005 0.000 1.415 127 S CB -1.584 61.622 63.200 0.012 0.000 0.866 127 S HN 0.810 nan 8.310 nan 0.000 0.842 135 T N -0.261 114.281 114.554 -0.019 0.000 2.824 135 T HA 0.823 5.182 4.350 0.015 0.000 0.282 135 T C 0.041 174.717 174.700 -0.041 0.000 0.993 135 T CA 0.345 62.425 62.100 -0.034 0.000 0.967 135 T CB 1.350 70.198 68.868 -0.033 0.000 0.960 135 T HN 1.745 nan 8.240 nan 0.000 0.441 136 A N 3.083 125.863 122.820 -0.065 0.000 2.350 136 A HA 0.913 5.242 4.320 0.015 0.000 0.324 136 A C -0.039 177.475 177.584 -0.116 0.000 1.118 136 A CA -0.713 51.279 52.037 -0.075 0.000 0.783 136 A CB 1.224 20.181 19.000 -0.072 0.000 1.236 136 A HN 1.310 nan 8.150 nan 0.000 0.457 137 A N 1.728 124.494 122.820 -0.090 0.000 2.317 137 A HA 0.788 5.117 4.320 0.015 0.000 0.327 137 A C -0.387 177.134 177.584 -0.106 0.000 1.178 137 A CA -0.451 51.524 52.037 -0.103 0.000 0.817 137 A CB 0.361 19.340 19.000 -0.036 0.000 1.189 137 A HN 1.884 nan 8.150 nan 0.000 0.489 138 L N -0.053 121.071 121.223 -0.166 0.000 2.479 138 L HA 1.074 5.423 4.340 0.015 0.000 0.255 138 L C -0.124 176.708 176.870 -0.063 0.000 1.026 138 L CA -0.525 54.252 54.840 -0.104 0.000 0.842 138 L CB 1.912 43.876 42.059 -0.158 0.000 1.444 138 L HN 1.080 nan 8.230 nan 0.000 0.409 139 G N -0.622 108.275 108.800 0.163 0.000 2.561 139 G HA2 0.581 4.550 3.960 0.015 0.000 0.310 139 G HA3 0.581 4.550 3.960 0.015 0.000 0.310 139 G C -2.067 173.117 174.900 0.475 0.000 1.292 139 G CA -0.495 44.851 45.100 0.410 0.000 0.811 139 G HN 0.787 nan 8.290 nan 0.000 0.482 140 c N -0.391 118.452 118.600 0.405 0.000 2.535 140 c HA 0.650 5.229 4.570 0.015 0.000 0.319 140 c C -0.583 173.625 174.090 0.196 0.000 1.171 140 c CA -0.566 55.890 56.329 0.211 0.000 1.394 140 c CB 0.619 43.135 42.510 0.011 0.000 1.990 140 c HN 0.795 nan 8.230 nan 0.000 0.466 141 L N 4.935 126.274 121.223 0.194 0.000 2.255 141 L HA 0.669 5.018 4.340 0.015 0.000 0.289 141 L C -0.570 176.395 176.870 0.158 0.000 1.046 141 L CA 0.267 55.233 54.840 0.211 0.000 0.816 141 L CB 0.900 43.119 42.059 0.267 0.000 1.197 141 L HN 0.510 nan 8.230 nan 0.000 0.427 142 V N 5.888 125.883 119.914 0.136 0.000 2.304 142 V HA 0.406 4.534 4.120 0.015 0.000 0.269 142 V C 0.181 176.395 176.094 0.199 0.000 1.036 142 V CA -0.561 61.785 62.300 0.076 0.000 0.840 142 V CB 0.638 32.470 31.823 0.015 0.000 1.036 142 V HN 0.709 nan 8.190 nan 0.000 0.466 143 K N 3.063 123.560 120.400 0.163 0.000 2.221 143 K HA 0.437 4.766 4.320 0.015 0.000 0.258 143 K C -0.859 175.865 176.600 0.207 0.000 0.944 143 K CA -0.549 55.872 56.287 0.225 0.000 0.823 143 K CB 1.017 33.699 32.500 0.304 0.000 1.113 143 K HN 0.665 nan 8.250 nan 0.000 0.431 144 D N 2.254 122.748 120.400 0.157 0.000 2.872 144 D HA -0.199 4.450 4.640 0.015 0.000 0.248 144 D C -1.263 175.117 176.300 0.134 0.000 1.104 144 D CA 1.112 55.165 54.000 0.087 0.000 0.784 144 D CB -1.359 39.500 40.800 0.099 0.000 1.036 144 D HN 0.498 nan 8.370 nan 0.000 0.426 145 Y N -1.392 118.951 120.300 0.073 0.000 2.602 145 Y HA 0.832 5.391 4.550 0.015 0.000 0.342 145 Y C -1.041 175.029 175.900 0.284 0.000 1.029 145 Y CA -1.726 56.384 58.100 0.016 0.000 1.080 145 Y CB 1.624 39.858 38.460 -0.377 0.000 1.284 145 Y HN -0.023 nan 8.280 nan 0.000 0.485 146 F N 3.018 123.139 119.950 0.284 0.000 2.654 146 F HA 0.616 5.152 4.527 0.015 0.000 0.314 146 F C -3.019 173.039 175.800 0.430 0.000 1.116 146 F CA -2.071 56.134 58.000 0.340 0.000 1.017 146 F CB 2.245 41.364 39.000 0.198 0.000 1.285 146 F HN 0.452 nan 8.300 nan 0.000 0.448 147 P HA 0.219 nan 4.420 nan 0.000 0.306 147 P C -0.865 176.399 177.300 -0.061 0.000 1.309 147 P CA -0.199 62.456 63.100 -0.742 0.000 0.759 147 P CB 0.949 32.185 31.700 -0.772 0.000 1.314 148 E N 0.114 120.137 120.200 -0.294 0.000 2.392 148 E HA 0.199 4.558 4.350 0.015 0.000 0.259 148 E C -1.782 174.771 176.600 -0.078 0.000 1.108 148 E CA -0.910 55.392 56.400 -0.163 0.000 0.916 148 E CB -0.393 29.114 29.700 -0.322 0.000 0.989 148 E HN 0.423 nan 8.360 nan 0.000 0.432 149 P HA 0.308 nan 4.420 nan 0.000 0.285 149 P C -0.762 176.541 177.300 0.006 0.000 1.285 149 P CA -0.619 62.469 63.100 -0.019 0.000 0.854 149 P CB 1.219 32.899 31.700 -0.035 0.000 1.180 150 V N 0.194 120.050 119.914 -0.096 0.000 2.667 150 V HA 0.463 4.592 4.120 0.015 0.000 0.308 150 V C 0.246 176.275 176.094 -0.108 0.000 1.048 150 V CA -0.144 62.035 62.300 -0.203 0.000 0.928 150 V CB 1.921 33.404 31.823 -0.568 0.000 1.004 150 V HN 0.613 nan 8.190 nan 0.000 0.444 151 T N 3.509 118.002 114.554 -0.102 0.000 2.856 151 T HA 0.707 5.066 4.350 0.015 0.000 0.283 151 T C -1.022 173.622 174.700 -0.093 0.000 1.008 151 T CA -0.289 61.768 62.100 -0.072 0.000 0.997 151 T CB 1.484 70.317 68.868 -0.059 0.000 0.992 151 T HN 0.406 nan 8.240 nan 0.000 0.454 152 V N 3.341 123.212 119.914 -0.073 0.000 2.686 152 V HA 0.750 4.879 4.120 0.015 0.000 0.306 152 V C -0.213 175.828 176.094 -0.089 0.000 1.065 152 V CA -0.904 61.326 62.300 -0.117 0.000 0.894 152 V CB 1.863 33.627 31.823 -0.097 0.000 1.004 152 V HN 1.017 nan 8.190 nan 0.000 0.424 153 S N 2.544 118.146 115.700 -0.163 0.000 2.671 153 S HA 0.860 5.339 4.470 0.015 0.000 0.299 153 S C -1.783 172.681 174.600 -0.226 0.000 1.116 153 S CA -0.768 57.389 58.200 -0.072 0.000 0.912 153 S CB 2.047 65.233 63.200 -0.024 0.000 1.130 153 S HN 0.536 nan 8.310 nan 0.000 0.501 154 W N 0.690 121.998 121.300 0.013 0.000 2.702 154 W HA 0.554 5.223 4.660 0.014 0.000 0.331 154 W C -0.118 176.422 176.519 0.034 0.000 1.049 154 W CA -0.288 57.079 57.345 0.036 0.000 1.230 154 W CB 0.853 30.346 29.460 0.056 0.000 1.408 154 W HN 0.847 nan 8.180 nan 0.000 0.492 155 N N 1.494 120.332 118.700 0.230 0.000 2.735 155 N HA -0.239 4.510 4.740 0.015 0.000 0.248 155 N C 0.085 175.638 175.510 0.072 0.000 1.083 155 N CA 1.627 54.757 53.050 0.133 0.000 0.703 155 N CB -1.771 36.803 38.487 0.144 0.000 1.005 155 N HN 0.520 nan 8.380 nan 0.000 0.550 156 S N -2.948 112.777 115.700 0.041 0.000 3.698 156 S HA -0.103 4.376 4.470 0.015 0.000 0.338 156 S C 1.318 175.936 174.600 0.030 0.000 1.089 156 S CA 1.633 59.843 58.200 0.017 0.000 0.991 156 S CB -1.642 61.562 63.200 0.007 0.000 0.909 156 S HN 1.725 nan 8.310 nan 0.000 0.485 157 G N -0.407 108.426 108.800 0.055 0.000 2.176 157 G HA2 -0.145 3.824 3.960 0.015 0.000 0.253 157 G HA3 -0.145 3.824 3.960 0.015 0.000 0.253 157 G C 0.855 175.793 174.900 0.062 0.000 0.979 157 G CA 0.915 46.050 45.100 0.059 0.000 0.641 157 G HN 1.748 nan 8.290 nan 0.000 0.530 158 A N -0.689 122.171 122.820 0.066 0.000 2.016 158 A HA 0.514 4.843 4.320 0.015 0.000 0.217 158 A C 1.296 178.920 177.584 0.067 0.000 1.162 158 A CA 1.296 53.365 52.037 0.054 0.000 0.662 158 A CB 0.106 19.131 19.000 0.042 0.000 0.812 158 A HN 1.013 nan 8.150 nan 0.000 0.450 159 L N 1.874 123.164 121.223 0.110 0.000 2.283 159 L HA 0.294 4.643 4.340 0.015 0.000 0.281 159 L C 0.667 177.590 176.870 0.088 0.000 1.033 159 L CA 0.542 55.447 54.840 0.108 0.000 0.848 159 L CB 1.064 43.233 42.059 0.184 0.000 1.226 159 L HN 0.455 nan 8.230 nan 0.000 0.429 160 T N -1.294 113.278 114.554 0.030 0.000 2.954 160 T HA 0.059 4.418 4.350 0.015 0.000 0.252 160 T C 0.918 175.587 174.700 -0.052 0.000 0.983 160 T CA -0.083 62.022 62.100 0.008 0.000 0.941 160 T CB 0.297 69.175 68.868 0.018 0.000 1.141 160 T HN 0.404 nan 8.240 nan 0.000 0.500 161 S N 0.737 116.401 115.700 -0.060 0.000 2.548 161 S HA 0.467 4.945 4.470 0.015 0.000 0.277 161 S C 1.598 176.100 174.600 -0.163 0.000 1.315 161 S CA 0.609 58.756 58.200 -0.089 0.000 1.050 161 S CB -0.156 63.010 63.200 -0.057 0.000 0.918 161 S HN 1.258 nan 8.310 nan 0.000 0.497 162 G N 2.754 111.427 108.800 -0.212 0.000 2.184 162 G HA2 -0.220 3.748 3.960 0.015 0.000 0.264 162 G HA3 -0.220 3.748 3.960 0.015 0.000 0.264 162 G C 0.094 174.662 174.900 -0.553 0.000 0.975 162 G CA 0.251 45.158 45.100 -0.322 0.000 0.642 162 G HN 0.950 nan 8.290 nan 0.000 0.536 163 V N 2.500 122.120 119.914 -0.491 0.000 2.498 163 V HA 0.560 4.689 4.120 0.015 0.000 0.279 163 V C 0.047 175.814 176.094 -0.544 0.000 1.048 163 V CA -0.528 61.505 62.300 -0.445 0.000 0.967 163 V CB 1.347 33.063 31.823 -0.179 0.000 0.988 163 V HN 0.369 nan 8.190 nan 0.000 0.473 164 H N 2.358 121.333 119.070 -0.159 0.000 3.013 164 H HA 0.387 4.952 4.556 0.015 0.000 0.326 164 H C -0.051 175.078 175.328 -0.332 0.000 0.973 164 H CA -0.505 55.355 56.048 -0.313 0.000 1.369 164 H CB 1.922 31.384 29.762 -0.499 0.000 1.598 164 H HN 0.679 nan 8.280 nan 0.000 0.518 165 T N 1.978 116.459 114.554 -0.122 0.000 2.770 165 T HA 0.514 4.872 4.350 0.015 0.000 0.283 165 T C -0.196 174.443 174.700 -0.102 0.000 0.988 165 T CA -0.564 61.519 62.100 -0.028 0.000 0.957 165 T CB 0.095 69.021 68.868 0.097 0.000 0.930 165 T HN 0.110 nan 8.240 nan 0.000 0.443 166 F N 3.978 124.008 119.950 0.134 0.000 2.410 166 F HA 0.454 4.990 4.527 0.015 0.000 0.334 166 F C -1.528 174.333 175.800 0.101 0.000 1.134 166 F CA -2.084 55.979 58.000 0.105 0.000 1.227 166 F CB 0.032 39.090 39.000 0.097 0.000 1.194 166 F HN 0.436 nan 8.300 nan 0.000 0.571 167 P HA 0.066 nan 4.420 nan 0.000 0.267 167 P C -0.896 176.539 177.300 0.225 0.000 1.201 167 P CA -0.216 63.004 63.100 0.201 0.000 0.775 167 P CB 0.306 32.107 31.700 0.169 0.000 0.854 168 A N 2.277 125.220 122.820 0.206 0.000 2.445 168 A HA 0.401 4.730 4.320 0.015 0.000 0.242 168 A C -0.242 177.501 177.584 0.266 0.000 1.075 168 A CA -0.110 52.084 52.037 0.261 0.000 0.777 168 A CB 0.023 19.168 19.000 0.241 0.000 1.013 168 A HN 0.357 nan 8.150 nan 0.000 0.493 169 V N 3.156 123.216 119.914 0.245 0.000 2.604 169 V HA 0.290 4.419 4.120 0.015 0.000 0.305 169 V C 0.139 176.274 176.094 0.068 0.000 1.043 169 V CA -0.697 61.697 62.300 0.157 0.000 0.888 169 V CB 1.636 33.503 31.823 0.073 0.000 0.995 169 V HN 0.819 nan 8.190 nan 0.000 0.429 170 L N 4.550 125.733 121.223 -0.067 0.000 2.369 170 L HA 0.286 4.635 4.340 0.015 0.000 0.279 170 L C 0.517 177.273 176.870 -0.190 0.000 1.108 170 L CA 0.075 54.705 54.840 -0.350 0.000 0.852 170 L CB 0.969 42.822 42.059 -0.343 0.000 1.169 170 L HN 0.814 nan 8.230 nan 0.000 0.452 171 Q N 1.564 121.248 119.800 -0.194 0.000 2.443 171 Q HA 0.021 4.370 4.340 0.015 0.000 0.232 171 Q C 1.410 177.336 176.000 -0.124 0.000 1.026 171 Q CA 0.211 55.942 55.803 -0.119 0.000 0.924 171 Q CB 0.876 29.558 28.738 -0.093 0.000 1.256 171 Q HN 0.790 nan 8.270 nan 0.000 0.519 172 S N -0.386 115.263 115.700 -0.085 0.000 2.440 172 S HA -0.211 4.268 4.470 0.015 0.000 0.238 172 S C 1.737 176.285 174.600 -0.087 0.000 1.010 172 S CA 1.419 59.573 58.200 -0.076 0.000 0.972 172 S CB -0.414 62.754 63.200 -0.053 0.000 0.774 172 S HN 0.684 nan 8.310 nan 0.000 0.501 173 S N 0.726 116.370 115.700 -0.093 0.000 2.481 173 S HA 0.343 4.822 4.470 0.015 0.000 0.231 173 S C 1.747 176.263 174.600 -0.141 0.000 0.996 173 S CA 0.648 58.790 58.200 -0.097 0.000 0.942 173 S CB -0.827 62.326 63.200 -0.078 0.000 0.768 173 S HN 1.528 nan 8.310 nan 0.000 0.520 174 G N 0.375 109.064 108.800 -0.184 0.000 2.176 174 G HA2 -0.183 3.786 3.960 0.015 0.000 0.232 174 G HA3 -0.183 3.786 3.960 0.015 0.000 0.232 174 G C -0.157 174.554 174.900 -0.315 0.000 0.986 174 G CA 0.103 45.049 45.100 -0.256 0.000 0.643 174 G HN 0.520 nan 8.290 nan 0.000 0.522 175 L N 0.202 121.273 121.223 -0.254 0.000 2.325 175 L HA 0.678 5.027 4.340 0.015 0.000 0.278 175 L C 0.567 177.233 176.870 -0.339 0.000 1.023 175 L CA -1.534 53.183 54.840 -0.205 0.000 0.811 175 L CB 0.964 42.968 42.059 -0.091 0.000 1.249 175 L HN 0.078 nan 8.230 nan 0.000 0.431 176 Y N 0.614 120.708 120.300 -0.342 0.000 2.298 176 Y HA 0.415 4.974 4.550 0.015 0.000 0.329 176 Y C 0.684 176.302 175.900 -0.470 0.000 1.293 176 Y CA 0.245 58.027 58.100 -0.530 0.000 1.388 176 Y CB 1.527 39.371 38.460 -1.026 0.000 1.309 176 Y HN 0.507 nan 8.280 nan 0.000 0.544 177 S N 1.368 117.067 115.700 -0.002 0.000 2.550 177 S HA 0.813 5.292 4.470 0.015 0.000 0.270 177 S C -1.977 172.783 174.600 0.266 0.000 1.145 177 S CA -0.664 57.635 58.200 0.165 0.000 0.852 177 S CB 0.800 64.064 63.200 0.105 0.000 1.119 177 S HN 0.612 nan 8.310 nan 0.000 0.465 178 L N 0.301 121.706 121.223 0.303 0.000 2.622 178 L HA 0.883 5.232 4.340 0.015 0.000 0.258 178 L C -0.965 176.051 176.870 0.243 0.000 0.996 178 L CA -0.443 54.557 54.840 0.268 0.000 0.858 178 L CB 1.446 43.683 42.059 0.297 0.000 1.449 178 L HN 0.421 nan 8.230 nan 0.000 0.411 179 S N 0.421 116.291 115.700 0.282 0.000 2.503 179 S HA 0.816 5.295 4.470 0.015 0.000 0.301 179 S C -0.840 174.016 174.600 0.427 0.000 1.087 179 S CA -0.537 57.851 58.200 0.313 0.000 1.042 179 S CB 1.651 65.008 63.200 0.263 0.000 1.043 179 S HN 0.862 nan 8.310 nan 0.000 0.489 180 S N 1.892 117.812 115.700 0.365 0.000 2.482 180 S HA 0.792 5.271 4.470 0.015 0.000 0.303 180 S C -1.021 173.867 174.600 0.480 0.000 1.091 180 S CA -0.483 57.955 58.200 0.396 0.000 1.057 180 S CB 1.028 64.447 63.200 0.364 0.000 1.031 180 S HN 0.492 nan 8.310 nan 0.000 0.485 181 V N 4.535 124.642 119.914 0.323 0.000 3.040 181 V HA 0.879 5.008 4.120 0.015 0.000 0.312 181 V C -0.953 175.035 176.094 -0.176 0.000 1.115 181 V CA -0.431 61.958 62.300 0.148 0.000 0.998 181 V CB 2.253 34.229 31.823 0.255 0.000 1.042 181 V HN 0.751 nan 8.190 nan 0.000 0.433 182 V N 3.555 123.217 119.914 -0.419 0.000 2.971 182 V HA 0.793 4.922 4.120 0.015 0.000 0.309 182 V C -0.430 175.416 176.094 -0.413 0.000 1.130 182 V CA 0.047 62.010 62.300 -0.561 0.000 0.964 182 V CB 2.892 34.134 31.823 -0.967 0.000 1.029 182 V HN 1.089 nan 8.190 nan 0.000 0.427 183 T N 3.129 117.490 114.554 -0.322 0.000 2.859 183 T HA 0.852 5.210 4.350 0.015 0.000 0.281 183 T C -0.465 174.085 174.700 -0.250 0.000 1.005 183 T CA -0.303 61.654 62.100 -0.239 0.000 1.025 183 T CB 1.453 70.245 68.868 -0.126 0.000 0.977 183 T HN 1.520 nan 8.240 nan 0.000 0.458 184 V N -1.438 118.336 119.914 -0.233 0.000 3.181 184 V HA 0.815 4.944 4.120 0.015 0.000 0.308 184 V C -3.253 172.783 176.094 -0.096 0.000 1.214 184 V CA -3.321 58.871 62.300 -0.180 0.000 1.053 184 V CB 1.460 33.108 31.823 -0.292 0.000 1.069 184 V HN 0.661 nan 8.190 nan 0.000 0.441 185 P HA 0.212 nan 4.420 nan 0.000 0.267 185 P C 0.928 178.227 177.300 -0.002 0.000 1.209 185 P CA 0.417 63.509 63.100 -0.012 0.000 0.763 185 P CB 1.003 32.709 31.700 0.009 0.000 0.816 186 S N 1.469 117.163 115.700 -0.010 0.000 2.469 186 S HA -0.155 4.324 4.470 0.015 0.000 0.238 186 S C 1.721 176.334 174.600 0.020 0.000 0.998 186 S CA 1.193 59.393 58.200 -0.001 0.000 0.957 186 S CB -1.112 62.084 63.200 -0.006 0.000 0.764 186 S HN 0.493 nan 8.310 nan 0.000 0.514 187 S N 2.005 117.718 115.700 0.022 0.000 2.481 187 S HA -0.057 4.422 4.470 0.015 0.000 0.231 187 S C 1.824 176.450 174.600 0.043 0.000 0.996 187 S CA 0.851 59.067 58.200 0.027 0.000 0.942 187 S CB -0.744 62.468 63.200 0.019 0.000 0.768 187 S HN 0.779 nan 8.310 nan 0.000 0.520 188 S N 1.181 116.922 115.700 0.068 0.000 2.524 188 S HA 0.268 4.747 4.470 0.015 0.000 0.216 188 S C 1.667 176.358 174.600 0.151 0.000 0.987 188 S CA -0.118 58.146 58.200 0.106 0.000 0.909 188 S CB -0.720 62.579 63.200 0.165 0.000 0.781 188 S HN 0.506 nan 8.310 nan 0.000 0.521 189 L N 1.193 122.500 121.223 0.142 0.000 2.187 189 L HA 0.009 4.358 4.340 0.015 0.000 0.213 189 L C 2.575 179.510 176.870 0.108 0.000 1.100 189 L CA 1.258 56.193 54.840 0.158 0.000 0.765 189 L CB -0.813 41.301 42.059 0.091 0.000 0.904 189 L HN 0.582 nan 8.230 nan 0.000 0.437 190 G N -1.974 106.866 108.800 0.068 0.000 2.985 190 G HA2 0.014 3.983 3.960 0.015 0.000 0.209 190 G HA3 0.014 3.983 3.960 0.015 0.000 0.209 190 G C 1.204 176.120 174.900 0.027 0.000 1.165 190 G CA 0.708 45.834 45.100 0.043 0.000 0.776 190 G HN 0.291 nan 8.290 nan 0.000 0.541 191 T N -1.171 113.396 114.554 0.022 0.000 3.280 191 T HA 0.164 4.523 4.350 0.015 0.000 0.256 191 T C 0.758 175.424 174.700 -0.056 0.000 0.995 191 T CA -0.216 61.879 62.100 -0.008 0.000 1.144 191 T CB 0.308 69.175 68.868 -0.001 0.000 1.140 191 T HN 0.218 nan 8.240 nan 0.000 0.423 192 Q N 3.075 122.814 119.800 -0.100 0.000 2.243 192 Q HA 0.425 4.774 4.340 0.015 0.000 0.252 192 Q C -0.546 175.176 176.000 -0.463 0.000 0.909 192 Q CA -0.422 55.208 55.803 -0.290 0.000 0.922 192 Q CB 0.901 29.413 28.738 -0.378 0.000 1.215 192 Q HN 0.445 nan 8.270 nan 0.000 0.427 193 T N 1.107 115.423 114.554 -0.398 0.000 2.882 193 T HA 0.444 4.803 4.350 0.015 0.000 0.287 193 T C -0.874 173.561 174.700 -0.440 0.000 0.992 193 T CA -0.417 61.512 62.100 -0.284 0.000 1.076 193 T CB 0.508 69.318 68.868 -0.097 0.000 0.961 193 T HN 0.434 nan 8.240 nan 0.000 0.490 194 Y N 1.410 121.785 120.300 0.126 0.000 2.350 194 Y HA 0.656 5.215 4.550 0.015 0.000 0.338 194 Y C -0.080 175.993 175.900 0.288 0.000 0.961 194 Y CA -1.431 56.809 58.100 0.233 0.000 1.100 194 Y CB 1.571 40.155 38.460 0.207 0.000 1.179 194 Y HN 0.602 nan 8.280 nan 0.000 0.454 195 I N 3.744 124.556 120.570 0.404 0.000 2.478 195 I HA 0.333 4.512 4.170 0.015 0.000 0.287 195 I C -0.738 175.316 176.117 -0.105 0.000 1.042 195 I CA -0.862 60.519 61.300 0.135 0.000 1.067 195 I CB 1.357 39.385 38.000 0.046 0.000 1.233 195 I HN 0.679 nan 8.210 nan 0.000 0.431 196 c N 2.704 120.970 118.600 -0.557 0.000 2.435 196 c HA 0.551 5.130 4.570 0.015 0.000 0.375 196 c C 0.015 173.800 174.090 -0.509 0.000 1.281 196 c CA -0.805 54.878 56.329 -1.076 0.000 1.963 196 c CB -0.797 40.875 42.510 -1.397 0.000 2.490 196 c HN 0.776 nan 8.230 nan 0.000 0.557 197 N N 2.124 120.572 118.700 -0.421 0.000 2.485 197 N HA 0.527 5.276 4.740 0.015 0.000 0.243 197 N C -0.876 174.496 175.510 -0.229 0.000 0.987 197 N CA -0.402 52.505 53.050 -0.238 0.000 0.940 197 N CB 1.515 39.910 38.487 -0.153 0.000 1.122 197 N HN 0.643 nan 8.380 nan 0.000 0.509 198 V N 2.475 122.270 119.914 -0.198 0.000 2.435 198 V HA 0.375 4.504 4.120 0.015 0.000 0.290 198 V C -0.248 175.770 176.094 -0.127 0.000 1.030 198 V CA -0.731 61.464 62.300 -0.175 0.000 0.881 198 V CB 1.150 32.862 31.823 -0.185 0.000 0.983 198 V HN 0.703 nan 8.190 nan 0.000 0.445 199 N N 2.584 121.217 118.700 -0.111 0.000 2.346 199 N HA 0.325 5.074 4.740 0.015 0.000 0.289 199 N C -1.165 174.313 175.510 -0.053 0.000 1.027 199 N CA -0.465 52.539 53.050 -0.077 0.000 0.864 199 N CB 1.916 40.360 38.487 -0.071 0.000 1.370 199 N HN 0.808 nan 8.380 nan 0.000 0.481 200 H N 3.344 122.319 119.070 -0.159 0.000 2.632 200 H HA 0.180 4.745 4.556 0.015 0.000 0.258 200 H C 0.456 175.721 175.328 -0.104 0.000 1.278 200 H CA -0.458 55.486 56.048 -0.173 0.000 1.352 200 H CB 0.620 30.261 29.762 -0.202 0.000 1.418 200 H HN 0.414 nan 8.280 nan 0.000 0.513 201 K N 2.744 122.989 120.400 -0.258 0.000 2.097 201 K HA -0.053 4.276 4.320 0.015 0.000 0.206 201 K C -1.006 175.409 176.600 -0.309 0.000 1.049 201 K CA 0.726 56.879 56.287 -0.223 0.000 0.933 201 K CB -0.844 31.569 32.500 -0.145 0.000 0.717 201 K HN 0.525 nan 8.250 nan 0.000 0.442 202 P HA -0.131 nan 4.420 nan 0.000 0.217 202 P C 1.151 178.273 177.300 -0.296 0.000 1.148 202 P CA 1.523 64.382 63.100 -0.401 0.000 0.828 202 P CB 0.018 31.437 31.700 -0.469 0.000 0.783 203 S N -2.710 112.769 115.700 -0.368 0.000 2.568 203 S HA 0.173 4.652 4.470 0.015 0.000 0.232 203 S C 0.786 175.365 174.600 -0.037 0.000 0.975 203 S CA -0.104 58.058 58.200 -0.063 0.000 0.949 203 S CB -1.167 62.132 63.200 0.165 0.000 0.829 203 S HN -0.002 nan 8.310 nan 0.000 0.479 204 N N 1.292 119.939 118.700 -0.089 0.000 2.710 204 N HA -0.152 4.597 4.740 0.015 0.000 0.249 204 N C -0.974 174.520 175.510 -0.025 0.000 1.059 204 N CA 1.208 54.225 53.050 -0.055 0.000 0.720 204 N CB -1.880 36.586 38.487 -0.036 0.000 0.983 204 N HN 0.578 nan 8.380 nan 0.000 0.544 205 T N 0.901 115.452 114.554 -0.005 0.000 2.771 205 T HA 0.306 4.665 4.350 0.015 0.000 0.291 205 T C 0.267 174.956 174.700 -0.019 0.000 0.954 205 T CA -0.359 61.748 62.100 0.011 0.000 1.045 205 T CB 1.671 70.576 68.868 0.061 0.000 0.917 205 T HN 0.226 nan 8.240 nan 0.000 0.484 206 K N 3.127 123.507 120.400 -0.034 0.000 2.613 206 K HA 0.556 4.885 4.320 0.015 0.000 0.248 206 K C -1.698 174.867 176.600 -0.059 0.000 0.959 206 K CA -0.535 55.722 56.287 -0.051 0.000 0.855 206 K CB 1.100 33.572 32.500 -0.045 0.000 1.143 206 K HN 0.387 nan 8.250 nan 0.000 0.437 207 V N 3.308 123.173 119.914 -0.081 0.000 2.604 207 V HA 0.391 4.520 4.120 0.015 0.000 0.305 207 V C -0.962 175.068 176.094 -0.106 0.000 1.043 207 V CA -0.891 61.354 62.300 -0.090 0.000 0.888 207 V CB 1.984 33.741 31.823 -0.110 0.000 0.995 207 V HN 0.738 nan 8.190 nan 0.000 0.429 208 D N 3.625 123.972 120.400 -0.088 0.000 2.425 208 D HA 0.454 5.103 4.640 0.015 0.000 0.240 208 D C -0.547 175.708 176.300 -0.075 0.000 1.080 208 D CA -0.561 53.383 54.000 -0.093 0.000 0.836 208 D CB 2.449 43.209 40.800 -0.066 0.000 1.125 208 D HN 0.393 nan 8.370 nan 0.000 0.525 209 K N 1.727 122.072 120.400 -0.092 0.000 2.413 209 K HA 0.258 4.587 4.320 0.015 0.000 0.257 209 K C -0.710 175.889 176.600 -0.001 0.000 0.946 209 K CA -0.783 55.476 56.287 -0.048 0.000 0.823 209 K CB 1.395 33.858 32.500 -0.062 0.000 1.109 209 K HN 0.083 nan 8.250 nan 0.000 0.427 210 K N 3.263 123.688 120.400 0.041 0.000 2.297 210 K HA 0.261 4.590 4.320 0.015 0.000 0.286 210 K C -1.026 175.656 176.600 0.137 0.000 1.053 210 K CA -0.563 55.781 56.287 0.094 0.000 0.940 210 K CB 0.727 33.270 32.500 0.071 0.000 1.019 210 K HN 0.366 nan 8.250 nan 0.000 0.475 211 V N 4.899 124.946 119.914 0.222 0.000 2.318 211 V HA 0.221 4.350 4.120 0.015 0.000 0.271 211 V C -0.198 176.017 176.094 0.202 0.000 1.030 211 V CA -0.560 61.877 62.300 0.228 0.000 0.844 211 V CB 0.769 32.783 31.823 0.319 0.000 1.015 211 V HN 0.845 nan 8.190 nan 0.000 0.460 212 E N 5.313 125.599 120.200 0.144 0.000 2.222 212 E HA 0.530 4.889 4.350 0.015 0.000 0.267 212 E C -2.298 174.360 176.600 0.096 0.000 0.963 212 E CA -1.737 54.734 56.400 0.119 0.000 0.837 212 E CB 1.558 31.312 29.700 0.090 0.000 1.183 212 E HN 0.490 nan 8.360 nan 0.000 0.403 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.136 63.100 0.060 0.000 0.800 213 P CB 0.000 31.732 31.700 0.053 0.000 0.726