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 1y0l_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVKLLESGGG LAQPGGSLKL ScAASGFDFR RYWMTWVRQA PGKGLEWIGE DATA SEQUENCE IPDSRTINYM PSLKDKFIIS RDNAKNSLYL QLRSEDSALY YcVRLDFDVL DATA SEQUENCE DYWGQGTSVT VSSASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKVXXEPKXX XSC 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 0.000 176.541 176.600 -0.099 0.000 1.382 1 E CA 0.000 56.361 56.400 -0.064 0.000 0.976 1 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 2 V N 2.019 121.784 119.914 -0.247 0.000 2.539 2 V HA 0.016 4.136 4.120 -0.000 0.000 0.300 2 V C 0.158 176.154 176.094 -0.164 0.000 1.019 2 V CA 0.782 62.884 62.300 -0.331 0.000 1.160 2 V CB 0.184 31.372 31.823 -1.060 0.000 0.901 2 V HN 0.370 nan 8.190 nan 0.000 0.481 3 K N 6.044 126.435 120.400 -0.014 0.000 2.443 3 K HA 0.702 5.021 4.320 -0.000 0.000 0.252 3 K C -1.342 175.294 176.600 0.059 0.000 0.933 3 K CA -0.665 55.631 56.287 0.015 0.000 0.792 3 K CB 2.334 34.837 32.500 0.006 0.000 1.185 3 K HN 0.464 nan 8.250 nan 0.000 0.425 4 L N 4.946 126.199 121.223 0.051 0.000 2.406 4 L HA 0.482 4.822 4.340 -0.000 0.000 0.270 4 L C -1.192 175.702 176.870 0.040 0.000 0.982 4 L CA -0.746 54.121 54.840 0.045 0.000 0.843 4 L CB 1.104 43.189 42.059 0.042 0.000 1.225 4 L HN 0.421 nan 8.230 nan 0.000 0.412 5 L N 3.159 124.392 121.223 0.017 0.000 2.342 5 L HA 0.479 4.819 4.340 -0.000 0.000 0.276 5 L C -0.304 176.589 176.870 0.038 0.000 0.997 5 L CA -0.638 54.221 54.840 0.032 0.000 0.838 5 L CB 1.842 43.911 42.059 0.016 0.000 1.224 5 L HN 0.497 nan 8.230 nan 0.000 0.416 6 E N 1.775 122.023 120.200 0.081 0.000 2.318 6 E HA 0.692 5.042 4.350 -0.000 0.000 0.265 6 E C -0.504 176.159 176.600 0.105 0.000 1.069 6 E CA -0.361 56.116 56.400 0.129 0.000 0.893 6 E CB 1.606 31.431 29.700 0.207 0.000 1.076 6 E HN 0.614 nan 8.360 nan 0.000 0.414 7 S N -0.676 115.093 115.700 0.115 0.000 2.588 7 S HA 0.704 5.174 4.470 -0.000 0.000 0.269 7 S C 0.449 175.088 174.600 0.065 0.000 1.157 7 S CA -0.577 57.667 58.200 0.074 0.000 0.824 7 S CB 1.545 64.777 63.200 0.054 0.000 1.126 7 S HN 0.964 nan 8.310 nan 0.000 0.464 8 G N -0.447 108.372 108.800 0.033 0.000 2.184 8 G HA2 0.068 4.028 3.960 -0.000 0.000 0.206 8 G HA3 0.068 4.028 3.960 -0.000 0.000 0.206 8 G C 0.583 175.466 174.900 -0.029 0.000 0.995 8 G CA 0.077 45.181 45.100 0.006 0.000 0.651 8 G HN 1.477 nan 8.290 nan 0.000 0.511 9 G N -0.500 108.288 108.800 -0.019 0.000 2.651 9 G HA2 0.785 4.745 3.960 -0.000 0.000 0.260 9 G HA3 0.785 4.745 3.960 -0.000 0.000 0.260 9 G C 0.666 175.552 174.900 -0.023 0.000 1.216 9 G CA 0.971 46.047 45.100 -0.039 0.000 0.913 9 G HN 1.797 nan 8.290 nan 0.000 0.535 10 G N -1.599 107.190 108.800 -0.018 0.000 2.350 10 G HA2 0.414 4.374 3.960 -0.000 0.000 0.282 10 G HA3 0.414 4.374 3.960 -0.000 0.000 0.282 10 G C -1.637 173.275 174.900 0.020 0.000 1.314 10 G CA -0.457 44.645 45.100 0.004 0.000 0.915 10 G HN 1.167 nan 8.290 nan 0.000 0.499 11 L N 1.100 122.351 121.223 0.047 0.000 2.305 11 L HA 0.830 5.170 4.340 -0.000 0.000 0.281 11 L C 0.574 177.475 176.870 0.052 0.000 1.085 11 L CA 0.488 55.378 54.840 0.084 0.000 0.813 11 L CB 0.770 42.915 42.059 0.143 0.000 1.157 11 L HN 1.607 nan 8.230 nan 0.000 0.436 12 A N 4.211 127.061 122.820 0.050 0.000 2.469 12 A HA 0.795 5.115 4.320 -0.000 0.000 0.299 12 A C -1.060 176.545 177.584 0.035 0.000 1.098 12 A CA -0.726 51.325 52.037 0.023 0.000 0.737 12 A CB 1.241 20.236 19.000 -0.009 0.000 1.312 12 A HN 0.661 nan 8.150 nan 0.000 0.414 13 Q N 1.830 121.641 119.800 0.018 0.000 2.235 13 Q HA 0.452 4.792 4.340 -0.000 0.000 0.250 13 Q C -2.400 173.605 176.000 0.009 0.000 0.909 13 Q CA -1.677 54.136 55.803 0.017 0.000 0.910 13 Q CB 0.893 29.635 28.738 0.007 0.000 1.223 13 Q HN 0.507 nan 8.270 nan 0.000 0.432 14 P HA -0.051 nan 4.420 nan 0.000 0.264 14 P C 0.419 177.714 177.300 -0.007 0.000 1.183 14 P CA 1.022 64.127 63.100 0.007 0.000 0.763 14 P CB 0.705 32.413 31.700 0.013 0.000 0.807 15 G N 1.657 110.446 108.800 -0.017 0.000 2.241 15 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.244 15 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.244 15 G C 0.580 175.459 174.900 -0.035 0.000 0.998 15 G CA 0.063 45.147 45.100 -0.027 0.000 0.621 15 G HN 0.891 nan 8.290 nan 0.000 0.519 16 G N -0.361 108.420 108.800 -0.031 0.000 2.516 16 G HA2 0.601 4.561 3.960 -0.000 0.000 0.276 16 G HA3 0.601 4.561 3.960 -0.000 0.000 0.276 16 G C 0.038 174.907 174.900 -0.052 0.000 1.390 16 G CA 0.803 45.881 45.100 -0.036 0.000 1.050 16 G HN 1.074 nan 8.290 nan 0.000 0.519 17 S N -1.572 114.095 115.700 -0.055 0.000 2.599 17 S HA 0.680 5.150 4.470 -0.000 0.000 0.287 17 S C -1.413 173.144 174.600 -0.071 0.000 1.105 17 S CA -0.407 57.751 58.200 -0.070 0.000 0.899 17 S CB 1.922 65.081 63.200 -0.068 0.000 1.100 17 S HN 0.661 nan 8.310 nan 0.000 0.482 18 L N 1.689 122.858 121.223 -0.091 0.000 2.466 18 L HA 0.651 4.990 4.340 -0.000 0.000 0.258 18 L C -1.479 175.325 176.870 -0.110 0.000 0.973 18 L CA -0.361 54.419 54.840 -0.099 0.000 0.826 18 L CB 1.935 43.917 42.059 -0.128 0.000 1.372 18 L HN 0.682 nan 8.230 nan 0.000 0.409 19 K N 4.355 124.704 120.400 -0.084 0.000 2.450 19 K HA 0.678 4.997 4.320 -0.000 0.000 0.257 19 K C -1.640 174.931 176.600 -0.048 0.000 0.953 19 K CA -0.501 55.748 56.287 -0.062 0.000 0.844 19 K CB 0.932 33.421 32.500 -0.018 0.000 1.103 19 K HN 0.700 nan 8.250 nan 0.000 0.429 20 L N 2.461 123.619 121.223 -0.109 0.000 2.360 20 L HA 0.523 4.863 4.340 -0.000 0.000 0.271 20 L C 0.173 177.101 176.870 0.097 0.000 1.057 20 L CA -0.654 54.141 54.840 -0.074 0.000 0.803 20 L CB 1.774 43.669 42.059 -0.274 0.000 1.207 20 L HN 0.758 nan 8.230 nan 0.000 0.445 21 S N 0.212 116.029 115.700 0.195 0.000 2.697 21 S HA 0.713 5.183 4.470 -0.000 0.000 0.289 21 S C -1.179 173.537 174.600 0.193 0.000 1.149 21 S CA -0.795 57.516 58.200 0.185 0.000 0.850 21 S CB 2.062 65.343 63.200 0.135 0.000 1.151 21 S HN 0.750 nan 8.310 nan 0.000 0.491 22 c N 1.418 120.011 118.600 -0.012 0.000 2.701 22 c HA 0.839 5.409 4.570 -0.000 0.000 0.336 22 c C -0.273 173.711 174.090 -0.176 0.000 1.123 22 c CA 0.188 56.485 56.329 -0.054 0.000 1.326 22 c CB 0.277 42.712 42.510 -0.124 0.000 1.833 22 c HN 1.337 nan 8.230 nan 0.000 0.473 23 A N 4.044 126.785 122.820 -0.132 0.000 2.292 23 A HA 0.899 5.219 4.320 -0.000 0.000 0.319 23 A C -0.065 177.415 177.584 -0.174 0.000 1.206 23 A CA 0.155 52.080 52.037 -0.187 0.000 0.835 23 A CB 0.900 19.827 19.000 -0.121 0.000 1.164 23 A HN 1.937 nan 8.150 nan 0.000 0.505 24 A N 1.820 124.464 122.820 -0.294 0.000 2.374 24 A HA 0.929 5.248 4.320 -0.000 0.000 0.317 24 A C -0.004 177.433 177.584 -0.246 0.000 1.094 24 A CA 0.105 52.034 52.037 -0.180 0.000 0.765 24 A CB 1.211 20.129 19.000 -0.138 0.000 1.268 24 A HN 2.311 nan 8.150 nan 0.000 0.438 25 S N -0.401 115.243 115.700 -0.093 0.000 2.587 25 S HA 0.703 5.172 4.470 -0.000 0.000 0.269 25 S C 0.306 174.926 174.600 0.034 0.000 1.154 25 S CA 0.251 58.373 58.200 -0.130 0.000 0.824 25 S CB 0.920 64.064 63.200 -0.094 0.000 1.118 25 S HN 2.687 nan 8.310 nan 0.000 0.462 26 G N 0.092 108.891 108.800 -0.002 0.000 2.176 26 G HA2 0.013 3.973 3.960 -0.000 0.000 0.232 26 G HA3 0.013 3.973 3.960 -0.000 0.000 0.232 26 G C -0.207 174.801 174.900 0.180 0.000 0.986 26 G CA 0.551 45.693 45.100 0.071 0.000 0.643 26 G HN 2.070 nan 8.290 nan 0.000 0.522 27 F N -1.954 117.939 119.950 -0.095 0.000 2.741 27 F HA 0.706 5.233 4.527 -0.000 0.000 0.313 27 F C -0.961 174.852 175.800 0.022 0.000 1.153 27 F CA -1.991 55.963 58.000 -0.077 0.000 0.931 27 F CB 0.600 39.454 39.000 -0.242 0.000 1.335 27 F HN -0.121 nan 8.300 nan 0.000 0.460 28 D N 2.041 122.513 120.400 0.120 0.000 2.545 28 D HA 0.050 4.690 4.640 -0.000 0.000 0.227 28 D C 1.075 177.435 176.300 0.100 0.000 1.150 28 D CA 0.114 54.165 54.000 0.084 0.000 1.046 28 D CB -0.325 40.595 40.800 0.201 0.000 1.098 28 D HN 0.566 nan 8.370 nan 0.000 0.502 29 F N 3.800 123.461 119.950 -0.481 0.000 2.082 29 F HA -0.325 4.202 4.527 -0.000 0.000 0.298 29 F C 2.331 178.140 175.800 0.013 0.000 1.091 29 F CA 2.072 59.851 58.000 -0.368 0.000 1.230 29 F CB 0.020 38.751 39.000 -0.448 0.000 0.983 29 F HN 0.383 nan 8.300 nan 0.000 0.485 30 R N 0.523 121.063 120.500 0.067 0.000 2.249 30 R HA -0.133 4.206 4.340 -0.000 0.000 0.230 30 R C 1.427 177.696 176.300 -0.051 0.000 1.121 30 R CA 1.681 57.767 56.100 -0.023 0.000 0.997 30 R CB -0.759 29.562 30.300 0.035 0.000 0.867 30 R HN 0.345 nan 8.270 nan 0.000 0.465 31 R N -0.512 120.024 120.500 0.060 0.000 2.393 31 R HA 0.180 4.520 4.340 -0.000 0.000 0.244 31 R C -0.595 175.666 176.300 -0.065 0.000 0.920 31 R CA -0.017 56.086 56.100 0.005 0.000 1.076 31 R CB 0.347 30.663 30.300 0.026 0.000 1.119 31 R HN 0.147 nan 8.270 nan 0.000 0.524 32 Y N -0.840 119.441 120.300 -0.032 0.000 2.485 32 Y HA 0.271 4.821 4.550 -0.000 0.000 0.345 32 Y C -0.166 175.708 175.900 -0.043 0.000 0.998 32 Y CA -1.420 56.717 58.100 0.061 0.000 1.059 32 Y CB 0.975 39.551 38.460 0.193 0.000 1.234 32 Y HN -0.089 nan 8.280 nan 0.000 0.461 33 W N 3.793 125.098 121.300 0.010 0.000 2.202 33 W HA 0.498 5.158 4.660 -0.000 0.000 0.332 33 W C -0.500 176.005 176.519 -0.024 0.000 1.263 33 W CA -0.312 56.992 57.345 -0.069 0.000 1.223 33 W CB 0.534 29.959 29.460 -0.058 0.000 1.128 33 W HN 0.131 nan 8.180 nan 0.000 0.573 34 M N 1.909 121.576 119.600 0.112 0.000 2.662 34 M HA 0.519 4.999 4.480 -0.000 0.000 0.310 34 M C -0.418 175.865 176.300 -0.029 0.000 1.204 34 M CA -0.754 54.548 55.300 0.002 0.000 0.891 34 M CB 1.819 34.376 32.600 -0.071 0.000 1.732 34 M HN 0.270 nan 8.290 nan 0.000 0.467 35 T N 0.190 114.632 114.554 -0.187 0.000 2.883 35 T HA 0.616 4.965 4.350 -0.000 0.000 0.301 35 T C -1.770 172.672 174.700 -0.429 0.000 1.158 35 T CA -0.488 61.477 62.100 -0.224 0.000 1.007 35 T CB 1.555 70.362 68.868 -0.102 0.000 1.186 35 T HN 0.574 nan 8.240 nan 0.000 0.499 36 W N 1.126 122.262 121.300 -0.272 0.000 2.632 36 W HA 0.725 5.385 4.660 -0.000 0.000 0.328 36 W C -0.925 175.430 176.519 -0.275 0.000 1.044 36 W CA -0.493 56.732 57.345 -0.200 0.000 1.225 36 W CB 1.612 30.987 29.460 -0.141 0.000 1.396 36 W HN 0.375 nan 8.180 nan 0.000 0.499 37 V N 3.637 123.640 119.914 0.148 0.000 2.925 37 V HA 0.636 4.756 4.120 -0.000 0.000 0.311 37 V C -0.418 175.792 176.094 0.193 0.000 1.104 37 V CA -1.328 61.055 62.300 0.138 0.000 0.954 37 V CB 2.192 34.136 31.823 0.201 0.000 1.022 37 V HN 0.604 nan 8.190 nan 0.000 0.427 38 R N 2.508 123.031 120.500 0.038 0.000 2.867 38 R HA 0.834 5.174 4.340 -0.000 0.000 0.268 38 R C -1.275 175.032 176.300 0.011 0.000 1.014 38 R CA -0.953 55.027 56.100 -0.201 0.000 0.946 38 R CB 2.437 32.236 30.300 -0.835 0.000 1.208 38 R HN 0.640 nan 8.270 nan 0.000 0.477 39 Q N 1.614 121.404 119.800 -0.018 0.000 2.295 39 Q HA 0.497 4.837 4.340 -0.000 0.000 0.259 39 Q C -1.548 174.471 176.000 0.033 0.000 0.966 39 Q CA -0.523 55.334 55.803 0.090 0.000 0.763 39 Q CB 2.189 31.079 28.738 0.253 0.000 1.283 39 Q HN 0.837 nan 8.270 nan 0.000 0.445 40 A N 4.631 127.475 122.820 0.039 0.000 2.304 40 A HA 0.658 4.978 4.320 -0.000 0.000 0.271 40 A C -2.391 175.230 177.584 0.062 0.000 1.091 40 A CA -1.352 50.717 52.037 0.053 0.000 0.812 40 A CB 0.065 19.104 19.000 0.065 0.000 1.056 40 A HN 0.600 nan 8.150 nan 0.000 0.489 41 P HA 0.230 nan 4.420 nan 0.000 0.264 41 P C 0.916 178.253 177.300 0.062 0.000 1.193 41 P CA 2.015 65.152 63.100 0.061 0.000 0.763 41 P CB 0.535 32.278 31.700 0.072 0.000 0.810 42 G N 1.649 110.482 108.800 0.055 0.000 2.168 42 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.257 42 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.257 42 G C 0.068 174.998 174.900 0.050 0.000 0.997 42 G CA 0.271 45.401 45.100 0.051 0.000 0.708 42 G HN 0.544 nan 8.290 nan 0.000 0.520 43 K N -0.843 119.590 120.400 0.054 0.000 2.378 43 K HA 0.671 4.991 4.320 -0.000 0.000 0.244 43 K C 0.837 177.472 176.600 0.058 0.000 1.039 43 K CA -0.528 55.792 56.287 0.055 0.000 0.863 43 K CB 1.610 34.146 32.500 0.061 0.000 1.326 43 K HN 0.225 nan 8.250 nan 0.000 0.460 44 G N 0.317 109.152 108.800 0.058 0.000 2.532 44 G HA2 0.418 4.378 3.960 -0.000 0.000 0.291 44 G HA3 0.418 4.378 3.960 -0.000 0.000 0.291 44 G C -0.346 174.607 174.900 0.088 0.000 1.349 44 G CA -0.866 44.270 45.100 0.060 0.000 1.038 44 G HN 0.340 nan 8.290 nan 0.000 0.518 45 L N -0.170 121.114 121.223 0.102 0.000 2.461 45 L HA 0.333 4.673 4.340 -0.000 0.000 0.272 45 L C 0.400 177.367 176.870 0.162 0.000 1.197 45 L CA 0.130 55.068 54.840 0.163 0.000 0.836 45 L CB 0.897 43.073 42.059 0.195 0.000 1.105 45 L HN 0.613 nan 8.230 nan 0.000 0.477 46 E N 2.110 122.416 120.200 0.177 0.000 2.265 46 E HA 0.128 4.478 4.350 -0.000 0.000 0.262 46 E C -1.509 175.213 176.600 0.203 0.000 0.889 46 E CA -0.776 55.724 56.400 0.166 0.000 0.789 46 E CB 1.000 30.761 29.700 0.100 0.000 1.221 46 E HN 0.461 nan 8.360 nan 0.000 0.414 47 W N 6.469 127.795 121.300 0.044 0.000 2.251 47 W HA 0.196 4.856 4.660 -0.000 0.000 0.327 47 W C -0.016 176.491 176.519 -0.020 0.000 1.361 47 W CA 0.107 57.469 57.345 0.027 0.000 1.234 47 W CB 0.537 30.015 29.460 0.030 0.000 1.212 47 W HN 0.689 nan 8.180 nan 0.000 0.557 48 I N 4.186 124.480 120.570 -0.460 0.000 2.947 48 I HA 0.374 4.544 4.170 -0.000 0.000 0.263 48 I C 1.378 176.983 176.117 -0.853 0.000 1.130 48 I CA 0.730 61.678 61.300 -0.588 0.000 1.448 48 I CB -0.236 37.433 38.000 -0.553 0.000 1.222 48 I HN 0.544 nan 8.210 nan 0.000 0.453 49 G N 0.740 108.733 108.800 -1.345 0.000 2.322 49 G HA2 0.427 4.387 3.960 -0.000 0.000 0.295 49 G HA3 0.427 4.387 3.960 -0.000 0.000 0.295 49 G C -1.896 172.487 174.900 -0.861 0.000 1.369 49 G CA -0.586 43.698 45.100 -1.360 0.000 0.821 49 G HN 0.214 nan 8.290 nan 0.000 0.536 50 E N -1.326 118.650 120.200 -0.373 0.000 2.449 50 E HA 0.822 5.172 4.350 -0.000 0.000 0.278 50 E C -0.923 175.688 176.600 0.017 0.000 0.992 50 E CA -1.012 55.401 56.400 0.021 0.000 0.807 50 E CB 2.860 32.811 29.700 0.419 0.000 1.350 50 E HN 0.819 nan 8.360 nan 0.000 0.462 51 I N -0.646 119.948 120.570 0.040 0.000 3.524 51 I HA 0.355 4.524 4.170 -0.000 0.000 0.312 51 I C -2.369 173.492 176.117 -0.426 0.000 1.203 51 I CA -2.517 58.692 61.300 -0.152 0.000 0.974 51 I CB 2.458 40.403 38.000 -0.092 0.000 1.352 51 I HN 0.345 nan 8.210 nan 0.000 0.475 52 P HA -0.028 nan 4.420 nan 0.000 0.214 52 P C -0.095 177.020 177.300 -0.308 0.000 1.162 52 P CA 1.311 64.150 63.100 -0.434 0.000 0.871 52 P CB -0.083 31.415 31.700 -0.337 0.000 0.783 53 D N -2.221 118.002 120.400 -0.294 0.000 2.336 53 D HA 0.063 4.703 4.640 -0.000 0.000 0.228 53 D C 0.236 176.437 176.300 -0.165 0.000 1.120 53 D CA 0.015 53.903 54.000 -0.185 0.000 0.839 53 D CB -0.735 39.977 40.800 -0.145 0.000 0.932 53 D HN -0.153 nan 8.370 nan 0.000 0.509 54 S N -1.263 114.309 115.700 -0.213 0.000 3.011 54 S HA -0.336 4.134 4.470 -0.000 0.000 0.278 54 S C 1.346 175.869 174.600 -0.129 0.000 1.300 54 S CA 1.155 59.265 58.200 -0.151 0.000 1.248 54 S CB -1.406 61.756 63.200 -0.064 0.000 1.517 54 S HN 0.458 nan 8.310 nan 0.000 0.685 55 R N 1.187 121.596 120.500 -0.153 0.000 2.189 55 R HA 0.086 4.426 4.340 -0.000 0.000 0.218 55 R C 0.154 176.395 176.300 -0.098 0.000 1.074 55 R CA 1.308 57.347 56.100 -0.102 0.000 0.991 55 R CB 0.221 30.466 30.300 -0.092 0.000 0.883 55 R HN 0.452 nan 8.270 nan 0.000 0.457 56 T N 0.423 114.870 114.554 -0.179 0.000 2.809 56 T HA 0.515 4.865 4.350 -0.000 0.000 0.284 56 T C -0.517 174.099 174.700 -0.139 0.000 0.992 56 T CA -0.448 61.576 62.100 -0.127 0.000 0.957 56 T CB 1.575 70.362 68.868 -0.135 0.000 0.942 56 T HN -0.035 nan 8.240 nan 0.000 0.439 57 I N 3.827 124.366 120.570 -0.051 0.000 2.500 57 I HA 0.371 4.541 4.170 -0.000 0.000 0.286 57 I C -0.740 175.297 176.117 -0.134 0.000 1.063 57 I CA -0.894 60.333 61.300 -0.123 0.000 1.062 57 I CB 1.787 39.708 38.000 -0.131 0.000 1.223 57 I HN 0.455 nan 8.210 nan 0.000 0.435 58 N N 5.500 124.127 118.700 -0.123 0.000 2.361 58 N HA 0.559 5.299 4.740 -0.000 0.000 0.302 58 N C -1.388 173.998 175.510 -0.208 0.000 1.074 58 N CA -0.486 52.580 53.050 0.026 0.000 0.850 58 N CB 2.413 41.103 38.487 0.339 0.000 1.228 58 N HN 0.334 nan 8.380 nan 0.000 0.491 59 Y N 0.068 120.514 120.300 0.243 0.000 2.633 59 Y HA 0.431 4.981 4.550 -0.000 0.000 0.339 59 Y C 0.875 176.968 175.900 0.323 0.000 1.045 59 Y CA -1.218 56.965 58.100 0.138 0.000 1.098 59 Y CB 1.107 39.653 38.460 0.145 0.000 1.296 59 Y HN 0.394 nan 8.280 nan 0.000 0.494 60 M N 0.756 120.610 119.600 0.423 0.000 2.202 60 M HA 0.541 5.021 4.480 -0.000 0.000 0.316 60 M C -2.609 173.895 176.300 0.340 0.000 1.138 60 M CA -1.589 53.969 55.300 0.431 0.000 1.151 60 M CB 0.248 33.037 32.600 0.316 0.000 1.422 60 M HN 0.219 nan 8.290 nan 0.000 0.471 61 P HA 0.138 nan 4.420 nan 0.000 0.269 61 P C -1.118 176.306 177.300 0.206 0.000 1.263 61 P CA 0.205 63.429 63.100 0.207 0.000 0.813 61 P CB 0.261 32.055 31.700 0.157 0.000 0.868 62 S N 2.770 118.589 115.700 0.199 0.000 2.843 62 S HA 0.530 5.000 4.470 -0.000 0.000 0.301 62 S C -0.720 173.930 174.600 0.082 0.000 1.206 62 S CA -0.969 57.332 58.200 0.168 0.000 0.875 62 S CB 0.562 63.937 63.200 0.291 0.000 1.248 62 S HN 0.106 nan 8.310 nan 0.000 0.555 63 L N 1.578 122.808 121.223 0.012 0.000 2.418 63 L HA 0.463 4.803 4.340 -0.000 0.000 0.265 63 L C 0.642 177.474 176.870 -0.064 0.000 1.143 63 L CA -0.779 54.044 54.840 -0.028 0.000 0.809 63 L CB 0.754 42.778 42.059 -0.059 0.000 1.124 63 L HN 0.762 nan 8.230 nan 0.000 0.456 64 K N 1.517 121.886 120.400 -0.052 0.000 2.524 64 K HA -0.109 4.211 4.320 -0.000 0.000 0.279 64 K C -0.040 176.485 176.600 -0.125 0.000 0.993 64 K CA 0.178 56.422 56.287 -0.071 0.000 1.030 64 K CB 0.242 32.720 32.500 -0.037 0.000 0.891 64 K HN 0.601 nan 8.250 nan 0.000 0.488 65 D N 1.583 121.880 120.400 -0.170 0.000 3.070 65 D HA -0.212 4.428 4.640 -0.000 0.000 0.220 65 D C 0.737 176.891 176.300 -0.243 0.000 1.176 65 D CA 0.870 54.756 54.000 -0.189 0.000 0.924 65 D CB -0.261 40.468 40.800 -0.118 0.000 1.124 65 D HN 0.540 nan 8.370 nan 0.000 0.411 66 K N -0.732 119.478 120.400 -0.315 0.000 2.147 66 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 66 K C 0.310 176.461 176.600 -0.748 0.000 1.049 66 K CA 0.999 56.972 56.287 -0.524 0.000 0.936 66 K CB 0.065 32.198 32.500 -0.611 0.000 0.722 66 K HN 0.252 nan 8.250 nan 0.000 0.446 67 F N -0.435 119.371 119.950 -0.240 0.000 2.576 67 F HA 0.478 5.005 4.527 -0.000 0.000 0.313 67 F C -0.219 175.397 175.800 -0.307 0.000 1.078 67 F CA -1.009 56.861 58.000 -0.217 0.000 0.921 67 F CB 1.531 40.450 39.000 -0.134 0.000 1.232 67 F HN -0.303 nan 8.300 nan 0.000 0.459 68 I N 4.134 124.765 120.570 0.102 0.000 2.529 68 I HA 0.381 4.551 4.170 -0.000 0.000 0.284 68 I C -1.072 175.190 176.117 0.241 0.000 1.088 68 I CA -0.230 61.152 61.300 0.137 0.000 1.062 68 I CB 1.619 39.646 38.000 0.045 0.000 1.218 68 I HN 0.414 nan 8.210 nan 0.000 0.442 69 I N 5.296 126.107 120.570 0.402 0.000 2.437 69 I HA 0.564 4.734 4.170 -0.000 0.000 0.298 69 I C 0.159 176.429 176.117 0.254 0.000 0.984 69 I CA -0.088 61.394 61.300 0.303 0.000 1.214 69 I CB 1.906 40.066 38.000 0.265 0.000 1.365 69 I HN 0.662 nan 8.210 nan 0.000 0.469 70 S N 5.665 121.542 115.700 0.294 0.000 2.625 70 S HA 0.819 5.289 4.470 -0.000 0.000 0.271 70 S C -0.908 173.917 174.600 0.376 0.000 1.161 70 S CA -1.148 57.211 58.200 0.265 0.000 0.820 70 S CB 2.595 65.922 63.200 0.211 0.000 1.137 70 S HN 0.799 nan 8.310 nan 0.000 0.470 71 R N -0.251 120.444 120.500 0.325 0.000 2.764 71 R HA 0.703 5.043 4.340 -0.000 0.000 0.270 71 R C -2.290 174.224 176.300 0.357 0.000 1.014 71 R CA -0.767 55.562 56.100 0.381 0.000 0.904 71 R CB 1.466 31.920 30.300 0.258 0.000 1.236 71 R HN 0.600 nan 8.270 nan 0.000 0.466 72 D N 0.904 121.547 120.400 0.406 0.000 2.375 72 D HA 0.200 4.840 4.640 -0.000 0.000 0.259 72 D C -0.292 176.166 176.300 0.264 0.000 1.235 72 D CA -0.428 53.745 54.000 0.288 0.000 0.924 72 D CB 1.077 42.064 40.800 0.313 0.000 1.143 72 D HN 0.594 nan 8.370 nan 0.000 0.529 73 N N 1.658 120.515 118.700 0.263 0.000 2.205 73 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 73 N C 1.583 177.182 175.510 0.147 0.000 1.015 73 N CA 1.047 54.275 53.050 0.296 0.000 0.862 73 N CB 0.326 38.913 38.487 0.166 0.000 0.986 73 N HN 0.472 nan 8.380 nan 0.000 0.429 74 A N 0.917 123.786 122.820 0.083 0.000 1.972 74 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 74 A C 1.872 179.451 177.584 -0.008 0.000 1.169 74 A CA 1.430 53.486 52.037 0.032 0.000 0.635 74 A CB -0.015 19.002 19.000 0.028 0.000 0.810 74 A HN 0.040 nan 8.150 nan 0.000 0.446 75 K N -0.448 119.942 120.400 -0.016 0.000 2.397 75 K HA 0.184 4.504 4.320 -0.000 0.000 0.202 75 K C -0.286 176.174 176.600 -0.235 0.000 1.022 75 K CA -0.043 56.200 56.287 -0.074 0.000 1.141 75 K CB -0.181 32.318 32.500 -0.001 0.000 0.857 75 K HN 0.483 nan 8.250 nan 0.000 0.514 76 N N 0.172 118.644 118.700 -0.380 0.000 2.707 76 N HA -0.185 4.555 4.740 -0.000 0.000 0.253 76 N C -1.291 173.522 175.510 -1.161 0.000 0.998 76 N CA 1.027 53.467 53.050 -1.016 0.000 0.751 76 N CB -1.140 36.932 38.487 -0.691 0.000 0.920 76 N HN 0.049 nan 8.380 nan 0.000 0.539 77 S N -0.386 114.831 115.700 -0.805 0.000 2.568 77 S HA 0.770 5.240 4.470 -0.000 0.000 0.293 77 S C -0.666 173.732 174.600 -0.336 0.000 1.089 77 S CA -0.865 56.999 58.200 -0.560 0.000 0.945 77 S CB 2.629 65.598 63.200 -0.386 0.000 1.077 77 S HN 0.286 nan 8.310 nan 0.000 0.485 78 L N 2.157 123.141 121.223 -0.398 0.000 2.381 78 L HA 0.730 5.070 4.340 -0.000 0.000 0.268 78 L C -2.086 174.632 176.870 -0.254 0.000 0.997 78 L CA -0.351 54.434 54.840 -0.093 0.000 0.818 78 L CB 1.128 43.222 42.059 0.058 0.000 1.310 78 L HN 0.714 nan 8.230 nan 0.000 0.416 79 Y N 4.518 125.079 120.300 0.436 0.000 2.499 79 Y HA 0.736 5.285 4.550 -0.000 0.000 0.347 79 Y C -0.993 175.041 175.900 0.223 0.000 0.987 79 Y CA -0.916 57.382 58.100 0.329 0.000 1.044 79 Y CB 2.074 40.628 38.460 0.158 0.000 1.245 79 Y HN 0.524 nan 8.280 nan 0.000 0.461 80 L N 2.888 124.110 121.223 -0.002 0.000 2.441 80 L HA 0.524 4.864 4.340 -0.000 0.000 0.270 80 L C -1.345 175.402 176.870 -0.204 0.000 0.973 80 L CA -0.538 54.072 54.840 -0.383 0.000 0.842 80 L CB 1.710 42.933 42.059 -1.394 0.000 1.239 80 L HN 0.705 nan 8.230 nan 0.000 0.406 81 Q N 5.247 125.004 119.800 -0.072 0.000 2.226 81 Q HA 0.882 5.222 4.340 -0.000 0.000 0.256 81 Q C -1.487 174.475 176.000 -0.062 0.000 0.962 81 Q CA -0.769 54.998 55.803 -0.061 0.000 0.887 81 Q CB 2.645 31.367 28.738 -0.027 0.000 1.282 81 Q HN 0.636 nan 8.270 nan 0.000 0.449 82 L N 1.540 122.721 121.223 -0.069 0.000 2.643 82 L HA 0.529 4.869 4.340 -0.000 0.000 0.257 82 L C -0.982 175.880 176.870 -0.014 0.000 0.922 82 L CA -0.835 53.980 54.840 -0.041 0.000 0.909 82 L CB 1.941 43.981 42.059 -0.031 0.000 1.424 82 L HN 0.709 nan 8.230 nan 0.000 0.422 83 R N -0.360 120.145 120.500 0.009 0.000 2.888 83 R HA 0.571 4.910 4.340 -0.000 0.000 0.264 83 R C 0.617 176.949 176.300 0.054 0.000 1.045 83 R CA -0.179 55.936 56.100 0.025 0.000 0.962 83 R CB 1.681 31.992 30.300 0.020 0.000 1.210 83 R HN 0.601 nan 8.270 nan 0.000 0.479 84 S N 0.182 115.918 115.700 0.060 0.000 2.383 84 S HA -0.202 4.268 4.470 -0.000 0.000 0.229 84 S C 1.130 175.786 174.600 0.093 0.000 1.030 84 S CA 1.556 59.804 58.200 0.080 0.000 1.002 84 S CB -0.539 62.706 63.200 0.076 0.000 0.829 84 S HN 0.746 nan 8.310 nan 0.000 0.467 85 E N 1.244 121.495 120.200 0.085 0.000 2.396 85 E HA -0.136 4.214 4.350 -0.000 0.000 0.200 85 E C 0.775 177.453 176.600 0.131 0.000 1.023 85 E CA 1.170 57.629 56.400 0.098 0.000 0.857 85 E CB -0.350 29.403 29.700 0.087 0.000 0.775 85 E HN 0.659 nan 8.360 nan 0.000 0.525 86 D N 0.224 120.710 120.400 0.143 0.000 2.349 86 D HA 0.015 4.655 4.640 -0.000 0.000 0.215 86 D C -0.044 176.412 176.300 0.261 0.000 1.016 86 D CA 0.259 54.390 54.000 0.218 0.000 0.870 86 D CB 0.271 41.174 40.800 0.172 0.000 0.917 86 D HN -0.140 nan 8.370 nan 0.000 0.524 87 S N 0.638 116.449 115.700 0.184 0.000 2.498 87 S HA 0.539 5.009 4.470 -0.000 0.000 0.281 87 S C 0.162 174.877 174.600 0.191 0.000 1.265 87 S CA -0.137 58.170 58.200 0.179 0.000 1.071 87 S CB 0.637 63.919 63.200 0.136 0.000 0.894 87 S HN 0.339 nan 8.310 nan 0.000 0.491 88 A N 3.254 126.223 122.820 0.248 0.000 2.415 88 A HA 0.504 4.824 4.320 -0.000 0.000 0.294 88 A C -1.767 175.924 177.584 0.178 0.000 1.019 88 A CA -0.807 51.317 52.037 0.146 0.000 0.603 88 A CB 0.433 19.436 19.000 0.004 0.000 1.382 88 A HN 0.624 nan 8.150 nan 0.000 0.483 89 L N 1.086 122.299 121.223 -0.015 0.000 2.276 89 L HA 0.538 4.878 4.340 -0.000 0.000 0.286 89 L C -1.405 175.274 176.870 -0.320 0.000 1.061 89 L CA -0.474 54.289 54.840 -0.128 0.000 0.807 89 L CB 0.782 42.677 42.059 -0.274 0.000 1.177 89 L HN 0.702 nan 8.230 nan 0.000 0.429 90 Y N 3.484 123.621 120.300 -0.271 0.000 2.328 90 Y HA 0.376 4.926 4.550 -0.000 0.000 0.337 90 Y C -0.545 175.322 175.900 -0.056 0.000 1.008 90 Y CA -0.539 57.509 58.100 -0.087 0.000 1.129 90 Y CB 0.937 39.426 38.460 0.049 0.000 1.185 90 Y HN 0.304 nan 8.280 nan 0.000 0.476 91 Y N 1.299 121.829 120.300 0.385 0.000 2.387 91 Y HA 0.438 4.988 4.550 -0.000 0.000 0.336 91 Y C -0.005 175.909 175.900 0.024 0.000 1.067 91 Y CA -1.267 56.989 58.100 0.261 0.000 1.114 91 Y CB 1.392 40.029 38.460 0.296 0.000 1.208 91 Y HN 0.599 nan 8.280 nan 0.000 0.458 92 c N 4.658 123.233 118.600 -0.042 0.000 2.285 92 c HA 0.862 5.432 4.570 -0.000 0.000 0.335 92 c C -0.608 173.264 174.090 -0.363 0.000 1.267 92 c CA -0.361 55.626 56.329 -0.569 0.000 1.762 92 c CB -1.469 40.762 42.510 -0.465 0.000 2.365 92 c HN 0.624 nan 8.230 nan 0.000 0.527 93 V N 6.946 126.554 119.914 -0.510 0.000 2.789 93 V HA 0.571 4.691 4.120 -0.000 0.000 0.311 93 V C -0.162 175.717 176.094 -0.359 0.000 1.073 93 V CA -0.746 61.223 62.300 -0.553 0.000 0.921 93 V CB 1.808 33.022 31.823 -1.016 0.000 1.009 93 V HN 0.864 nan 8.190 nan 0.000 0.426 94 R N 2.705 123.044 120.500 -0.268 0.000 2.349 94 R HA 0.652 4.992 4.340 -0.000 0.000 0.299 94 R C -1.323 174.942 176.300 -0.058 0.000 1.027 94 R CA -0.626 55.393 56.100 -0.134 0.000 0.958 94 R CB 1.238 31.392 30.300 -0.244 0.000 1.047 94 R HN 0.584 nan 8.270 nan 0.000 0.468 95 L N 4.265 125.546 121.223 0.098 0.000 2.280 95 L HA 0.310 4.649 4.340 -0.000 0.000 0.287 95 L C -1.096 175.927 176.870 0.256 0.000 1.023 95 L CA -0.338 54.587 54.840 0.143 0.000 0.819 95 L CB 1.450 43.624 42.059 0.191 0.000 1.212 95 L HN 0.588 nan 8.230 nan 0.000 0.420 96 D N 4.435 124.942 120.400 0.179 0.000 2.365 96 D HA 0.102 4.742 4.640 -0.000 0.000 0.237 96 D C -1.249 175.103 176.300 0.088 0.000 1.190 96 D CA 0.159 54.279 54.000 0.200 0.000 0.867 96 D CB 0.133 41.019 40.800 0.144 0.000 1.050 96 D HN 0.375 nan 8.370 nan 0.000 0.491 97 F N 3.892 123.782 119.950 -0.100 0.000 2.293 97 F HA 0.226 4.753 4.527 -0.000 0.000 0.370 97 F C -0.354 175.356 175.800 -0.149 0.000 1.090 97 F CA -0.895 56.966 58.000 -0.231 0.000 1.133 97 F CB 0.711 39.443 39.000 -0.446 0.000 1.360 97 F HN 0.145 nan 8.300 nan 0.000 0.489 98 D N 5.467 125.754 120.400 -0.189 0.000 2.441 98 D HA 0.129 4.768 4.640 -0.000 0.000 0.231 98 D C 0.055 176.256 176.300 -0.165 0.000 1.073 98 D CA -0.324 53.614 54.000 -0.104 0.000 0.850 98 D CB 1.445 42.194 40.800 -0.086 0.000 1.062 98 D HN 0.347 nan 8.370 nan 0.000 0.524 99 V N 2.856 122.736 119.914 -0.056 0.000 3.111 99 V HA 0.266 4.386 4.120 -0.000 0.000 0.381 99 V C 0.232 176.298 176.094 -0.046 0.000 1.387 99 V CA -0.238 62.028 62.300 -0.057 0.000 1.550 99 V CB -1.194 30.666 31.823 0.062 0.000 1.305 99 V HN 0.390 nan 8.190 nan 0.000 0.494 100 L N 1.238 122.486 121.223 0.042 0.000 2.417 100 L HA 0.465 4.805 4.340 -0.000 0.000 0.258 100 L C 0.917 177.854 176.870 0.113 0.000 1.088 100 L CA -0.450 54.401 54.840 0.019 0.000 0.975 100 L CB 0.671 42.753 42.059 0.038 0.000 1.341 100 L HN 0.234 nan 8.230 nan 0.000 0.431 101 D N 1.474 121.858 120.400 -0.028 0.000 2.157 101 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 101 D C 0.042 176.155 176.300 -0.313 0.000 0.995 101 D CA 2.022 55.900 54.000 -0.203 0.000 0.860 101 D CB 0.036 40.721 40.800 -0.191 0.000 1.016 101 D HN 0.182 nan 8.370 nan 0.000 0.452 102 Y N -1.494 118.818 120.300 0.020 0.000 2.360 102 Y HA 0.377 4.926 4.550 -0.000 0.000 0.337 102 Y C -0.374 175.574 175.900 0.079 0.000 1.039 102 Y CA -0.890 57.249 58.100 0.066 0.000 1.109 102 Y CB 1.135 39.524 38.460 -0.118 0.000 1.201 102 Y HN -0.052 nan 8.280 nan 0.000 0.458 103 W N 0.902 122.215 121.300 0.021 0.000 2.761 103 W HA 0.679 5.339 4.660 -0.000 0.000 0.340 103 W C 0.299 176.838 176.519 0.033 0.000 1.072 103 W CA -1.422 55.913 57.345 -0.017 0.000 1.215 103 W CB 1.393 30.780 29.460 -0.121 0.000 1.420 103 W HN 0.686 nan 8.180 nan 0.000 0.519 104 G N 0.381 109.341 108.800 0.267 0.000 2.588 104 G HA2 0.229 4.189 3.960 -0.000 0.000 0.281 104 G HA3 0.229 4.189 3.960 -0.000 0.000 0.281 104 G C 0.088 175.183 174.900 0.325 0.000 1.236 104 G CA -0.471 44.766 45.100 0.227 0.000 0.969 104 G HN 0.585 nan 8.290 nan 0.000 0.504 105 Q N -0.488 119.473 119.800 0.268 0.000 2.403 105 Q HA 0.299 4.638 4.340 -0.000 0.000 0.203 105 Q C 1.110 177.344 176.000 0.390 0.000 0.932 105 Q CA 0.411 56.393 55.803 0.298 0.000 0.945 105 Q CB 0.386 29.228 28.738 0.174 0.000 1.045 105 Q HN 1.001 nan 8.270 nan 0.000 0.511 106 G N 0.872 109.890 108.800 0.363 0.000 2.712 106 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.686 106 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.686 106 G C -0.689 174.259 174.900 0.080 0.000 1.321 106 G CA -0.283 44.888 45.100 0.119 0.000 0.813 106 G HN 0.078 nan 8.290 nan 0.000 0.599 107 T N -0.386 114.207 114.554 0.066 0.000 2.848 107 T HA 0.650 5.000 4.350 -0.000 0.000 0.285 107 T C 0.301 175.037 174.700 0.060 0.000 0.995 107 T CA 0.631 62.775 62.100 0.074 0.000 0.970 107 T CB 1.392 70.320 68.868 0.100 0.000 0.976 107 T HN 1.466 nan 8.240 nan 0.000 0.441 108 S N 3.093 118.817 115.700 0.039 0.000 2.545 108 S HA 0.618 5.088 4.470 -0.000 0.000 0.275 108 S C -0.561 174.059 174.600 0.034 0.000 1.299 108 S CA -0.464 57.762 58.200 0.044 0.000 1.048 108 S CB 0.257 63.469 63.200 0.020 0.000 0.938 108 S HN 0.601 nan 8.310 nan 0.000 0.496 109 V N 4.893 124.845 119.914 0.064 0.000 2.483 109 V HA 0.465 4.585 4.120 -0.000 0.000 0.297 109 V C -0.361 175.771 176.094 0.064 0.000 1.027 109 V CA -0.651 61.654 62.300 0.009 0.000 0.855 109 V CB 2.112 33.848 31.823 -0.145 0.000 0.995 109 V HN 0.925 nan 8.190 nan 0.000 0.424 110 T N 4.155 118.739 114.554 0.050 0.000 2.809 110 T HA 0.446 4.796 4.350 -0.000 0.000 0.284 110 T C -0.389 174.371 174.700 0.100 0.000 0.992 110 T CA -0.384 61.765 62.100 0.080 0.000 0.957 110 T CB 1.627 70.524 68.868 0.048 0.000 0.942 110 T HN 0.290 nan 8.240 nan 0.000 0.439 111 V N 3.681 123.660 119.914 0.109 0.000 2.304 111 V HA 0.626 4.745 4.120 -0.000 0.000 0.262 111 V C 0.154 176.324 176.094 0.126 0.000 1.061 111 V CA -0.143 62.214 62.300 0.095 0.000 0.872 111 V CB 0.624 32.490 31.823 0.072 0.000 1.077 111 V HN 0.914 nan 8.190 nan 0.000 0.480 112 S N 2.644 118.432 115.700 0.147 0.000 2.541 112 S HA 0.388 4.858 4.470 -0.000 0.000 0.271 112 S C 0.978 175.632 174.600 0.091 0.000 1.133 112 S CA 0.093 58.384 58.200 0.151 0.000 0.876 112 S CB 2.229 65.608 63.200 0.299 0.000 1.105 112 S HN 0.752 nan 8.310 nan 0.000 0.470 113 S N 2.508 118.230 115.700 0.037 0.000 2.461 113 S HA 0.287 4.757 4.470 -0.000 0.000 0.228 113 S C 1.181 175.766 174.600 -0.025 0.000 1.005 113 S CA 0.363 58.566 58.200 0.005 0.000 0.942 113 S CB -0.648 62.546 63.200 -0.010 0.000 0.776 113 S HN 1.134 nan 8.310 nan 0.000 0.514 114 A N 2.295 125.070 122.820 -0.075 0.000 2.454 114 A HA 0.490 4.810 4.320 -0.000 0.000 0.256 114 A C 0.699 178.223 177.584 -0.099 0.000 1.132 114 A CA 0.227 52.145 52.037 -0.197 0.000 0.810 114 A CB -0.215 18.449 19.000 -0.561 0.000 1.083 114 A HN 0.807 nan 8.150 nan 0.000 0.516 115 S N -1.211 114.412 115.700 -0.128 0.000 2.566 115 S HA 0.648 5.118 4.470 -0.000 0.000 0.298 115 S C -0.002 174.643 174.600 0.075 0.000 1.083 115 S CA -0.032 58.164 58.200 -0.006 0.000 0.978 115 S CB 1.049 64.239 63.200 -0.015 0.000 1.073 115 S HN 1.473 nan 8.310 nan 0.000 0.491 116 T N -0.942 113.699 114.554 0.144 0.000 2.855 116 T HA 0.360 4.710 4.350 -0.000 0.000 0.314 116 T C -0.327 174.479 174.700 0.177 0.000 1.077 116 T CA -0.428 61.800 62.100 0.213 0.000 1.095 116 T CB 0.102 69.030 68.868 0.099 0.000 0.987 116 T HN 0.877 nan 8.240 nan 0.000 0.546 117 K N 0.688 121.251 120.400 0.271 0.000 2.616 117 K HA 0.454 4.774 4.320 -0.000 0.000 0.255 117 K C 0.163 176.970 176.600 0.345 0.000 0.995 117 K CA -0.642 55.787 56.287 0.238 0.000 0.860 117 K CB 1.275 33.899 32.500 0.207 0.000 1.264 117 K HN 1.003 nan 8.250 nan 0.000 0.451 118 G N 4.176 113.115 108.800 0.232 0.000 2.554 118 G HA2 0.227 4.187 3.960 -0.000 0.000 0.238 118 G HA3 0.227 4.187 3.960 -0.000 0.000 0.238 118 G C -2.350 172.697 174.900 0.244 0.000 1.259 118 G CA -0.673 44.591 45.100 0.274 0.000 0.843 118 G HN 0.429 nan 8.290 nan 0.000 0.582 119 P HA 0.310 nan 4.420 nan 0.000 0.282 119 P C -0.648 176.640 177.300 -0.020 0.000 1.259 119 P CA -0.549 62.626 63.100 0.124 0.000 0.826 119 P CB 1.812 33.550 31.700 0.062 0.000 1.064 120 S N 0.434 116.069 115.700 -0.109 0.000 2.429 120 S HA 0.324 4.793 4.470 -0.000 0.000 0.302 120 S C -0.039 174.183 174.600 -0.630 0.000 1.115 120 S CA -0.556 57.404 58.200 -0.399 0.000 1.095 120 S CB 0.443 63.355 63.200 -0.479 0.000 0.987 120 S HN 0.175 nan 8.310 nan 0.000 0.474 121 V N 5.482 125.057 119.914 -0.564 0.000 2.333 121 V HA 0.441 4.561 4.120 -0.000 0.000 0.274 121 V C -0.871 174.974 176.094 -0.415 0.000 1.028 121 V CA -0.464 61.596 62.300 -0.399 0.000 0.851 121 V CB -0.265 31.438 31.823 -0.201 0.000 1.000 121 V HN 0.666 nan 8.190 nan 0.000 0.456 122 F N 6.577 126.559 119.950 0.054 0.000 2.450 122 F HA 0.633 5.160 4.527 -0.000 0.000 0.332 122 F C -1.975 173.869 175.800 0.074 0.000 1.093 122 F CA -3.067 54.967 58.000 0.058 0.000 1.003 122 F CB 1.638 40.672 39.000 0.056 0.000 1.151 122 F HN 0.276 nan 8.300 nan 0.000 0.474 123 P HA 0.278 nan 4.420 nan 0.000 0.284 123 P C -0.869 176.542 177.300 0.185 0.000 1.253 123 P CA -0.243 62.982 63.100 0.209 0.000 0.800 123 P CB 1.602 33.407 31.700 0.175 0.000 0.961 124 L N 2.330 123.662 121.223 0.181 0.000 2.417 124 L HA 0.382 4.722 4.340 -0.000 0.000 0.258 124 L C 0.917 177.848 176.870 0.102 0.000 1.088 124 L CA -0.791 54.128 54.840 0.131 0.000 0.975 124 L CB 0.423 42.564 42.059 0.137 0.000 1.341 124 L HN 0.405 nan 8.230 nan 0.000 0.431 125 A N 3.671 126.544 122.820 0.087 0.000 2.531 125 A HA 0.341 4.661 4.320 -0.000 0.000 0.236 125 A C -2.193 175.415 177.584 0.039 0.000 1.062 125 A CA -0.684 51.395 52.037 0.070 0.000 0.760 125 A CB -0.441 18.598 19.000 0.065 0.000 0.995 125 A HN 0.370 nan 8.150 nan 0.000 0.501 126 P HA 0.125 nan 4.420 nan 0.000 0.271 126 P C -0.139 177.168 177.300 0.012 0.000 1.226 126 P CA 0.124 63.226 63.100 0.003 0.000 0.765 126 P CB 0.807 32.507 31.700 -0.000 0.000 0.835 127 S N 2.536 118.238 115.700 0.004 0.000 2.498 127 S HA 0.040 4.510 4.470 -0.000 0.000 0.281 127 S C 1.501 176.106 174.600 0.007 0.000 1.265 127 S CA 0.081 58.285 58.200 0.006 0.000 1.071 127 S CB -0.132 63.069 63.200 0.002 0.000 0.894 127 S HN 0.471 nan 8.310 nan 0.000 0.491 128 S N 4.086 119.793 115.700 0.011 0.000 2.469 128 S HA -0.141 4.329 4.470 -0.000 0.000 0.238 128 S C 1.280 175.886 174.600 0.009 0.000 0.998 128 S CA 1.026 59.234 58.200 0.013 0.000 0.957 128 S CB -0.401 62.808 63.200 0.015 0.000 0.764 128 S HN 0.904 nan 8.310 nan 0.000 0.514 129 K N 1.157 121.560 120.400 0.006 0.000 2.374 129 K HA 0.399 4.718 4.320 -0.000 0.000 0.196 129 K C 0.637 177.238 176.600 0.001 0.000 1.023 129 K CA -0.071 56.218 56.287 0.004 0.000 1.103 129 K CB -0.047 32.455 32.500 0.003 0.000 0.848 129 K HN 0.127 nan 8.250 nan 0.000 0.528 134 S N 2.280 117.978 115.700 -0.004 0.000 4.027 134 S HA 0.459 4.928 4.470 -0.000 0.000 0.188 134 S C 1.712 176.310 174.600 -0.004 0.000 1.230 134 S CA 0.449 58.647 58.200 -0.004 0.000 0.920 134 S CB -0.884 62.313 63.200 -0.004 0.000 1.577 134 S HN 1.525 nan 8.310 nan 0.000 0.445 135 G N 1.085 109.884 108.800 -0.002 0.000 2.176 135 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.252 135 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.252 135 G C 0.870 175.769 174.900 -0.003 0.000 1.024 135 G CA 0.082 45.181 45.100 -0.002 0.000 0.755 135 G HN 1.627 nan 8.290 nan 0.000 0.507 136 G N -2.394 106.404 108.800 -0.003 0.000 2.143 136 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.249 136 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.249 136 G C 0.285 175.180 174.900 -0.007 0.000 0.981 136 G CA 0.858 45.956 45.100 -0.003 0.000 0.665 136 G HN 1.660 nan 8.290 nan 0.000 0.528 137 T N 1.096 115.644 114.554 -0.011 0.000 2.767 137 T HA 0.703 5.053 4.350 -0.000 0.000 0.288 137 T C 0.490 175.174 174.700 -0.026 0.000 0.963 137 T CA 0.525 62.613 62.100 -0.020 0.000 1.019 137 T CB 1.711 70.568 68.868 -0.018 0.000 0.923 137 T HN 1.253 nan 8.240 nan 0.000 0.468 138 A N 2.545 125.340 122.820 -0.042 0.000 2.311 138 A HA 0.934 5.254 4.320 -0.000 0.000 0.334 138 A C -0.297 177.234 177.584 -0.088 0.000 1.139 138 A CA -0.867 51.139 52.037 -0.053 0.000 0.830 138 A CB 0.993 19.963 19.000 -0.050 0.000 1.234 138 A HN 1.029 nan 8.150 nan 0.000 0.483 139 A N 0.656 123.425 122.820 -0.085 0.000 2.422 139 A HA 0.740 5.060 4.320 -0.000 0.000 0.302 139 A C -0.917 176.599 177.584 -0.114 0.000 1.041 139 A CA -0.418 51.556 52.037 -0.106 0.000 0.708 139 A CB 0.872 19.843 19.000 -0.048 0.000 1.257 139 A HN 2.037 nan 8.150 nan 0.000 0.414 140 L N -0.388 120.725 121.223 -0.184 0.000 2.479 140 L HA 1.104 5.444 4.340 -0.000 0.000 0.255 140 L C 0.026 176.814 176.870 -0.138 0.000 1.026 140 L CA 0.031 54.788 54.840 -0.138 0.000 0.842 140 L CB 1.405 43.352 42.059 -0.187 0.000 1.444 140 L HN 1.497 nan 8.230 nan 0.000 0.409 141 G N -1.381 107.465 108.800 0.075 0.000 2.490 141 G HA2 0.550 4.510 3.960 -0.000 0.000 0.308 141 G HA3 0.550 4.510 3.960 -0.000 0.000 0.308 141 G C -2.003 173.198 174.900 0.502 0.000 1.286 141 G CA -0.275 45.014 45.100 0.314 0.000 0.825 141 G HN 0.817 nan 8.290 nan 0.000 0.479 142 c N -0.469 118.426 118.600 0.492 0.000 2.547 142 c HA 0.722 5.292 4.570 -0.000 0.000 0.313 142 c C -0.680 173.544 174.090 0.224 0.000 1.191 142 c CA -0.544 55.953 56.329 0.279 0.000 1.474 142 c CB 0.850 43.418 42.510 0.095 0.000 2.081 142 c HN 0.765 nan 8.230 nan 0.000 0.476 143 L N 4.845 126.188 121.223 0.200 0.000 2.276 143 L HA 0.655 4.995 4.340 -0.000 0.000 0.286 143 L C -0.607 176.349 176.870 0.144 0.000 1.024 143 L CA 0.158 55.120 54.840 0.204 0.000 0.826 143 L CB 1.057 43.275 42.059 0.266 0.000 1.211 143 L HN 0.494 nan 8.230 nan 0.000 0.422 144 V N 6.024 126.019 119.914 0.135 0.000 2.318 144 V HA 0.459 4.579 4.120 -0.000 0.000 0.271 144 V C 0.151 176.374 176.094 0.215 0.000 1.030 144 V CA -0.548 61.815 62.300 0.104 0.000 0.844 144 V CB 0.797 32.666 31.823 0.078 0.000 1.015 144 V HN 0.751 nan 8.190 nan 0.000 0.460 145 K N 2.754 123.251 120.400 0.161 0.000 2.328 145 K HA 0.430 4.750 4.320 -0.000 0.000 0.246 145 K C -0.805 175.891 176.600 0.160 0.000 0.955 145 K CA -0.662 55.732 56.287 0.179 0.000 0.817 145 K CB 1.369 34.006 32.500 0.228 0.000 1.208 145 K HN 0.665 nan 8.250 nan 0.000 0.432 146 D N 2.241 122.690 120.400 0.083 0.000 2.956 146 D HA -0.223 4.417 4.640 -0.000 0.000 0.240 146 D C -1.157 175.236 176.300 0.155 0.000 1.141 146 D CA 1.239 55.279 54.000 0.068 0.000 0.820 146 D CB -1.240 39.618 40.800 0.096 0.000 0.988 146 D HN 0.460 nan 8.370 nan 0.000 0.417 147 Y N -1.287 119.088 120.300 0.125 0.000 2.605 147 Y HA 0.822 5.372 4.550 -0.000 0.000 0.343 147 Y C -1.223 174.868 175.900 0.318 0.000 1.036 147 Y CA -1.876 56.314 58.100 0.150 0.000 1.065 147 Y CB 1.596 39.989 38.460 -0.112 0.000 1.288 147 Y HN -0.026 nan 8.280 nan 0.000 0.481 148 F N 3.082 123.328 119.950 0.494 0.000 2.669 148 F HA 0.615 5.142 4.527 -0.000 0.000 0.315 148 F C -3.077 173.004 175.800 0.467 0.000 1.109 148 F CA -1.834 56.409 58.000 0.405 0.000 1.028 148 F CB 2.222 41.299 39.000 0.129 0.000 1.287 148 F HN 0.483 nan 8.300 nan 0.000 0.452 149 P HA 0.278 nan 4.420 nan 0.000 0.336 149 P C -0.953 176.461 177.300 0.191 0.000 1.288 149 P CA -0.247 62.674 63.100 -0.299 0.000 0.766 149 P CB 1.275 32.728 31.700 -0.411 0.000 1.461 150 E N 0.211 120.402 120.200 -0.015 0.000 2.392 150 E HA 0.255 4.605 4.350 -0.000 0.000 0.259 150 E C -1.796 174.815 176.600 0.017 0.000 1.108 150 E CA -0.876 55.475 56.400 -0.081 0.000 0.916 150 E CB 0.004 29.494 29.700 -0.349 0.000 0.989 150 E HN 0.432 nan 8.360 nan 0.000 0.432 151 P HA 0.387 nan 4.420 nan 0.000 0.296 151 P C -1.240 175.972 177.300 -0.146 0.000 1.297 151 P CA -0.642 62.420 63.100 -0.063 0.000 0.947 151 P CB 1.893 33.562 31.700 -0.052 0.000 1.366 152 V N -0.389 119.358 119.914 -0.279 0.000 2.914 152 V HA 0.699 4.819 4.120 -0.000 0.000 0.314 152 V C -0.683 175.303 176.094 -0.180 0.000 1.084 152 V CA -0.451 61.629 62.300 -0.367 0.000 0.963 152 V CB 2.040 33.403 31.823 -0.767 0.000 1.025 152 V HN 0.909 nan 8.190 nan 0.000 0.432 153 T N 2.743 117.216 114.554 -0.135 0.000 2.856 153 T HA 0.855 5.205 4.350 -0.000 0.000 0.283 153 T C -0.749 173.891 174.700 -0.101 0.000 1.008 153 T CA -0.571 61.479 62.100 -0.083 0.000 0.997 153 T CB 1.598 70.435 68.868 -0.052 0.000 0.992 153 T HN 0.621 nan 8.240 nan 0.000 0.454 163 S N -0.190 115.532 115.700 0.036 0.000 3.477 163 S HA -0.189 4.281 4.470 -0.000 0.000 0.357 163 S C 1.347 175.965 174.600 0.031 0.000 1.083 163 S CA 1.930 60.140 58.200 0.016 0.000 1.042 163 S CB -1.228 61.978 63.200 0.010 0.000 0.911 163 S HN 1.149 nan 8.310 nan 0.000 0.490 164 G N -0.787 108.047 108.800 0.057 0.000 2.213 164 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.236 164 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.236 164 G C 0.907 175.847 174.900 0.067 0.000 0.991 164 G CA 0.901 46.037 45.100 0.060 0.000 0.629 164 G HN 1.555 nan 8.290 nan 0.000 0.517 165 A N -0.593 122.270 122.820 0.072 0.000 1.902 165 A HA 0.459 4.779 4.320 -0.000 0.000 0.217 165 A C 1.357 178.988 177.584 0.077 0.000 1.181 165 A CA 1.816 53.890 52.037 0.062 0.000 0.623 165 A CB -0.079 18.953 19.000 0.054 0.000 0.818 165 A HN 1.396 nan 8.150 nan 0.000 0.443 166 L N 0.986 122.284 121.223 0.125 0.000 2.255 166 L HA 0.475 4.815 4.340 -0.000 0.000 0.289 166 L C 0.857 177.793 176.870 0.110 0.000 1.046 166 L CA 1.091 56.007 54.840 0.125 0.000 0.816 166 L CB 1.179 43.357 42.059 0.197 0.000 1.197 166 L HN 0.304 nan 8.230 nan 0.000 0.427 167 T N -0.881 113.700 114.554 0.045 0.000 2.993 167 T HA 0.187 4.536 4.350 -0.000 0.000 0.260 167 T C 0.715 175.388 174.700 -0.044 0.000 0.939 167 T CA 0.293 62.405 62.100 0.020 0.000 0.886 167 T CB -0.114 68.766 68.868 0.020 0.000 1.209 167 T HN 0.469 nan 8.240 nan 0.000 0.518 168 S N 1.015 116.684 115.700 -0.051 0.000 2.499 168 S HA 0.578 5.048 4.470 -0.000 0.000 0.275 168 S C 0.834 175.351 174.600 -0.138 0.000 1.257 168 S CA 0.735 58.884 58.200 -0.084 0.000 1.050 168 S CB -0.421 62.747 63.200 -0.053 0.000 0.937 168 S HN 1.419 nan 8.310 nan 0.000 0.490 172 H N 1.749 120.739 119.070 -0.134 0.000 2.906 172 H HA 0.526 5.081 4.556 -0.000 0.000 0.324 172 H C -0.764 174.397 175.328 -0.279 0.000 0.973 172 H CA -0.350 55.530 56.048 -0.281 0.000 1.321 172 H CB 2.235 31.760 29.762 -0.396 0.000 1.535 172 H HN 0.607 nan 8.280 nan 0.000 0.518 173 T N 5.170 119.654 114.554 -0.118 0.000 2.770 173 T HA 0.293 4.643 4.350 -0.000 0.000 0.297 173 T C 0.348 174.967 174.700 -0.134 0.000 0.997 173 T CA -0.483 61.610 62.100 -0.011 0.000 0.949 173 T CB 0.023 68.933 68.868 0.070 0.000 0.941 173 T HN 0.163 nan 8.240 nan 0.000 0.457 174 F N 4.816 124.830 119.950 0.107 0.000 2.410 174 F HA 0.339 4.866 4.527 -0.000 0.000 0.334 174 F C -1.289 174.548 175.800 0.062 0.000 1.134 174 F CA -2.116 55.927 58.000 0.071 0.000 1.227 174 F CB 0.181 39.217 39.000 0.060 0.000 1.194 174 F HN 0.330 nan 8.300 nan 0.000 0.571 175 P HA 0.152 nan 4.420 nan 0.000 0.271 175 P C -0.858 176.525 177.300 0.139 0.000 1.216 175 P CA -0.302 62.877 63.100 0.131 0.000 0.771 175 P CB 0.685 32.445 31.700 0.100 0.000 0.864 176 A N 3.364 126.239 122.820 0.092 0.000 2.466 176 A HA 0.386 4.705 4.320 -0.000 0.000 0.238 176 A C 0.445 178.084 177.584 0.093 0.000 1.074 176 A CA -0.213 51.879 52.037 0.091 0.000 0.774 176 A CB -0.116 18.897 19.000 0.022 0.000 1.015 176 A HN 0.482 nan 8.150 nan 0.000 0.498 177 V N 0.308 120.297 119.914 0.125 0.000 2.628 177 V HA 0.660 4.779 4.120 -0.000 0.000 0.306 177 V C -0.351 175.858 176.094 0.191 0.000 1.045 177 V CA -1.066 61.313 62.300 0.133 0.000 0.905 177 V CB 1.353 33.224 31.823 0.079 0.000 0.997 177 V HN 0.825 nan 8.190 nan 0.000 0.436 178 L N 4.392 125.726 121.223 0.185 0.000 2.283 178 L HA 0.442 4.782 4.340 -0.000 0.000 0.287 178 L C 0.466 177.336 176.870 -0.000 0.000 1.073 178 L CA 0.505 55.389 54.840 0.072 0.000 0.822 178 L CB 0.496 42.600 42.059 0.075 0.000 1.186 178 L HN 0.882 nan 8.230 nan 0.000 0.436 179 Q N 2.267 122.042 119.800 -0.043 0.000 2.382 179 Q HA 0.347 4.687 4.340 -0.000 0.000 0.229 179 Q C 0.648 176.624 176.000 -0.040 0.000 1.006 179 Q CA -0.242 55.543 55.803 -0.029 0.000 0.916 179 Q CB 0.552 29.273 28.738 -0.029 0.000 1.235 179 Q HN 0.825 nan 8.270 nan 0.000 0.512 183 G N 1.495 110.236 108.800 -0.098 0.000 2.157 183 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.248 183 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.248 183 G C -0.193 174.619 174.900 -0.147 0.000 0.979 183 G CA 0.319 45.342 45.100 -0.128 0.000 0.650 183 G HN 0.715 nan 8.290 nan 0.000 0.529 184 L N -0.193 120.942 121.223 -0.147 0.000 2.334 184 L HA 0.689 5.029 4.340 -0.000 0.000 0.273 184 L C 0.452 177.145 176.870 -0.295 0.000 1.013 184 L CA -1.547 53.209 54.840 -0.140 0.000 0.816 184 L CB 1.071 43.096 42.059 -0.056 0.000 1.278 184 L HN 0.045 nan 8.230 nan 0.000 0.431 185 Y N 0.482 120.598 120.300 -0.307 0.000 2.326 185 Y HA 0.487 5.037 4.550 -0.000 0.000 0.324 185 Y C 0.572 176.081 175.900 -0.652 0.000 1.291 185 Y CA -0.240 57.516 58.100 -0.573 0.000 1.348 185 Y CB 1.615 39.511 38.460 -0.939 0.000 1.294 185 Y HN 0.454 nan 8.280 nan 0.000 0.525 186 S N 1.496 117.106 115.700 -0.150 0.000 2.537 186 S HA 0.794 5.264 4.470 -0.000 0.000 0.271 186 S C -1.987 172.692 174.600 0.131 0.000 1.148 186 S CA -0.647 57.560 58.200 0.011 0.000 0.868 186 S CB 0.577 63.803 63.200 0.043 0.000 1.115 186 S HN 0.626 nan 8.310 nan 0.000 0.461 187 L N 0.637 121.988 121.223 0.213 0.000 2.720 187 L HA 0.942 5.282 4.340 -0.000 0.000 0.261 187 L C -0.958 176.041 176.870 0.215 0.000 1.046 187 L CA -0.499 54.468 54.840 0.213 0.000 0.886 187 L CB 1.374 43.577 42.059 0.241 0.000 1.493 187 L HN 0.430 nan 8.230 nan 0.000 0.407 188 S N 0.006 115.860 115.700 0.256 0.000 2.542 188 S HA 0.847 5.317 4.470 -0.000 0.000 0.293 188 S C -0.948 173.903 174.600 0.418 0.000 1.089 188 S CA -0.628 57.745 58.200 0.288 0.000 0.961 188 S CB 1.675 64.996 63.200 0.201 0.000 1.062 188 S HN 0.852 nan 8.310 nan 0.000 0.483 189 S N 1.681 117.617 115.700 0.394 0.000 2.647 189 S HA 0.723 5.193 4.470 -0.000 0.000 0.300 189 S C -0.722 174.166 174.600 0.479 0.000 1.129 189 S CA -0.589 57.880 58.200 0.448 0.000 1.029 189 S CB 0.431 63.909 63.200 0.465 0.000 1.007 189 S HN 0.788 nan 8.310 nan 0.000 0.484 190 V N 2.322 122.425 119.914 0.315 0.000 3.074 190 V HA 1.019 5.139 4.120 -0.000 0.000 0.314 190 V C -0.742 175.236 176.094 -0.193 0.000 1.117 190 V CA -0.736 61.617 62.300 0.089 0.000 1.014 190 V CB 1.612 33.545 31.823 0.183 0.000 1.057 190 V HN 0.812 nan 8.190 nan 0.000 0.438 191 V N 2.028 121.698 119.914 -0.406 0.000 2.752 191 V HA 0.712 4.832 4.120 -0.000 0.000 0.302 191 V C -0.123 175.737 176.094 -0.390 0.000 1.133 191 V CA 0.602 62.604 62.300 -0.498 0.000 0.919 191 V CB 2.289 33.580 31.823 -0.886 0.000 1.026 191 V HN 1.543 nan 8.190 nan 0.000 0.429 192 T N 3.972 118.373 114.554 -0.255 0.000 2.922 192 T HA 0.862 5.212 4.350 -0.000 0.000 0.285 192 T C -0.285 174.292 174.700 -0.205 0.000 1.005 192 T CA -0.084 61.901 62.100 -0.190 0.000 1.061 192 T CB 1.532 70.344 68.868 -0.094 0.000 1.007 192 T HN 1.845 nan 8.240 nan 0.000 0.502 193 V N -1.943 117.868 119.914 -0.172 0.000 3.147 193 V HA 0.719 4.839 4.120 -0.000 0.000 0.299 193 V C -3.136 172.925 176.094 -0.055 0.000 1.302 193 V CA -2.761 59.471 62.300 -0.113 0.000 1.015 193 V CB 1.826 33.556 31.823 -0.155 0.000 1.086 193 V HN 0.823 nan 8.190 nan 0.000 0.437 194 P HA 0.146 nan 4.420 nan 0.000 0.267 194 P C 0.950 178.256 177.300 0.011 0.000 1.209 194 P CA 0.587 63.686 63.100 -0.002 0.000 0.763 194 P CB 1.421 33.126 31.700 0.009 0.000 0.816 195 S N 1.742 117.444 115.700 0.003 0.000 2.442 195 S HA -0.136 4.334 4.470 -0.000 0.000 0.236 195 S C 1.555 176.171 174.600 0.026 0.000 1.007 195 S CA 1.167 59.375 58.200 0.013 0.000 0.965 195 S CB -1.207 61.995 63.200 0.004 0.000 0.773 195 S HN 0.545 nan 8.310 nan 0.000 0.504 196 S N 1.537 117.250 115.700 0.022 0.000 2.603 196 S HA 0.087 4.557 4.470 -0.000 0.000 0.229 196 S C 1.434 176.052 174.600 0.031 0.000 0.972 196 S CA 0.436 58.650 58.200 0.022 0.000 0.935 196 S CB -0.453 62.756 63.200 0.015 0.000 0.769 196 S HN 0.766 nan 8.310 nan 0.000 0.536 197 S N 0.063 115.791 115.700 0.046 0.000 2.666 197 S HA 0.335 4.805 4.470 -0.000 0.000 0.239 197 S C 1.234 175.887 174.600 0.088 0.000 1.031 197 S CA -0.467 57.769 58.200 0.058 0.000 1.015 197 S CB -0.588 62.654 63.200 0.069 0.000 0.981 197 S HN 0.414 nan 8.310 nan 0.000 0.547 198 L N 1.299 122.580 121.223 0.097 0.000 2.349 198 L HA 0.022 4.361 4.340 -0.000 0.000 0.220 198 L C 2.574 179.499 176.870 0.093 0.000 1.130 198 L CA 1.361 56.281 54.840 0.133 0.000 0.791 198 L CB -0.672 41.445 42.059 0.097 0.000 0.918 198 L HN 0.609 nan 8.230 nan 0.000 0.444 199 G N -0.741 108.092 108.800 0.055 0.000 2.411 199 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.213 199 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.213 199 G C 0.940 175.849 174.900 0.015 0.000 1.166 199 G CA 0.709 45.829 45.100 0.034 0.000 0.802 199 G HN 0.408 nan 8.290 nan 0.000 0.533 206 Y N 1.353 121.728 120.300 0.126 0.000 2.331 206 Y HA 0.705 5.255 4.550 -0.000 0.000 0.326 206 Y C -0.322 175.750 175.900 0.287 0.000 1.020 206 Y CA -0.989 57.245 58.100 0.224 0.000 1.136 206 Y CB 1.288 39.869 38.460 0.201 0.000 1.157 206 Y HN 0.470 nan 8.280 nan 0.000 0.444 207 I N 3.767 124.584 120.570 0.411 0.000 2.498 207 I HA 0.420 4.590 4.170 -0.000 0.000 0.290 207 I C -0.595 175.484 176.117 -0.064 0.000 1.032 207 I CA -0.961 60.443 61.300 0.172 0.000 1.073 207 I CB 1.487 39.525 38.000 0.064 0.000 1.251 207 I HN 0.717 nan 8.210 nan 0.000 0.426 208 c N 3.356 121.644 118.600 -0.520 0.000 2.319 208 c HA 0.592 5.162 4.570 -0.000 0.000 0.335 208 c C -0.293 173.465 174.090 -0.553 0.000 1.274 208 c CA -0.785 54.846 56.329 -1.163 0.000 1.806 208 c CB -0.309 41.145 42.510 -1.760 0.000 2.329 208 c HN 0.760 nan 8.230 nan 0.000 0.524 209 N N 2.590 121.017 118.700 -0.455 0.000 2.457 209 N HA 0.542 5.282 4.740 -0.000 0.000 0.250 209 N C -0.720 174.645 175.510 -0.241 0.000 0.982 209 N CA -0.363 52.534 53.050 -0.254 0.000 0.941 209 N CB 1.614 40.005 38.487 -0.161 0.000 1.120 209 N HN 0.663 nan 8.380 nan 0.000 0.505 210 V N 2.101 121.895 119.914 -0.200 0.000 2.472 210 V HA 0.469 4.589 4.120 -0.000 0.000 0.290 210 V C -0.209 175.811 176.094 -0.124 0.000 1.037 210 V CA -0.691 61.504 62.300 -0.174 0.000 0.908 210 V CB 1.456 33.174 31.823 -0.176 0.000 0.985 210 V HN 0.670 nan 8.190 nan 0.000 0.454 211 N N 1.955 120.587 118.700 -0.113 0.000 2.371 211 N HA 0.343 5.083 4.740 -0.000 0.000 0.291 211 N C -1.172 174.317 175.510 -0.035 0.000 1.053 211 N CA -0.524 52.488 53.050 -0.064 0.000 0.870 211 N CB 1.440 39.895 38.487 -0.053 0.000 1.503 211 N HN 0.853 nan 8.380 nan 0.000 0.485 212 H N 3.914 122.903 119.070 -0.135 0.000 2.791 212 H HA 0.238 4.794 4.556 -0.000 0.000 0.272 212 H C 0.276 175.560 175.328 -0.073 0.000 1.188 212 H CA -0.638 55.324 56.048 -0.143 0.000 1.436 212 H CB 0.764 30.427 29.762 -0.167 0.000 1.467 212 H HN 0.383 nan 8.280 nan 0.000 0.500 213 K N 3.076 123.473 120.400 -0.005 0.000 2.032 213 K HA -0.079 4.241 4.320 -0.000 0.000 0.209 213 K C -1.010 175.493 176.600 -0.163 0.000 1.048 213 K CA 0.965 57.211 56.287 -0.069 0.000 0.927 213 K CB -1.127 31.359 32.500 -0.022 0.000 0.712 213 K HN 0.539 nan 8.250 nan 0.000 0.441 214 P HA -0.157 nan 4.420 nan 0.000 0.218 214 P C 0.903 178.037 177.300 -0.277 0.000 1.150 214 P CA 1.817 64.781 63.100 -0.226 0.000 0.841 214 P CB -0.011 31.576 31.700 -0.189 0.000 0.784 215 S N -4.039 111.388 115.700 -0.454 0.000 2.749 215 S HA 0.205 4.675 4.470 -0.000 0.000 0.246 215 S C 0.359 174.870 174.600 -0.149 0.000 1.023 215 S CA -0.495 57.552 58.200 -0.255 0.000 1.012 215 S CB -0.987 62.064 63.200 -0.248 0.000 0.942 215 S HN -0.060 nan 8.310 nan 0.000 0.531 216 N N 1.461 120.080 118.700 -0.136 0.000 2.714 216 N HA -0.129 4.610 4.740 -0.000 0.000 0.252 216 N C -0.962 174.516 175.510 -0.054 0.000 1.014 216 N CA 1.351 54.356 53.050 -0.074 0.000 0.735 216 N CB -1.806 36.651 38.487 -0.050 0.000 0.924 216 N HN 0.541 nan 8.380 nan 0.000 0.540 217 T N 0.707 115.230 114.554 -0.052 0.000 2.794 217 T HA 0.479 4.829 4.350 -0.000 0.000 0.280 217 T C 0.249 174.940 174.700 -0.013 0.000 0.987 217 T CA -0.513 61.578 62.100 -0.015 0.000 0.993 217 T CB 1.593 70.477 68.868 0.028 0.000 0.939 217 T HN 0.025 nan 8.240 nan 0.000 0.449 218 K N 2.519 122.904 120.400 -0.025 0.000 2.578 218 K HA 0.647 4.967 4.320 -0.000 0.000 0.250 218 K C -1.445 175.127 176.600 -0.046 0.000 0.955 218 K CA -0.704 55.560 56.287 -0.038 0.000 0.825 218 K CB 2.244 34.723 32.500 -0.035 0.000 1.151 218 K HN 0.292 nan 8.250 nan 0.000 0.432 219 V N 2.076 121.950 119.914 -0.067 0.000 2.656 219 V HA 0.341 4.461 4.120 -0.000 0.000 0.307 219 V C -1.084 174.951 176.094 -0.097 0.000 1.051 219 V CA -0.917 61.338 62.300 -0.075 0.000 0.893 219 V CB 2.158 33.930 31.823 -0.086 0.000 0.999 219 V HN 0.674 nan 8.190 nan 0.000 0.426 220 D N 3.082 123.434 120.400 -0.080 0.000 2.454 220 D HA 0.416 5.055 4.640 -0.000 0.000 0.247 220 D C -0.462 175.797 176.300 -0.068 0.000 1.129 220 D CA -0.514 53.433 54.000 -0.089 0.000 0.877 220 D CB 1.884 42.647 40.800 -0.061 0.000 1.082 220 D HN 0.302 nan 8.370 nan 0.000 0.537 221 K N 1.354 121.700 120.400 -0.090 0.000 2.185 221 K HA 0.282 4.602 4.320 -0.000 0.000 0.269 221 K C -0.345 176.258 176.600 0.005 0.000 0.987 221 K CA -0.673 55.592 56.287 -0.037 0.000 0.865 221 K CB 1.193 33.669 32.500 -0.040 0.000 1.090 221 K HN 0.050 nan 8.250 nan 0.000 0.450 222 K N 3.624 124.055 120.400 0.052 0.000 2.227 222 K HA 0.318 4.638 4.320 -0.000 0.000 0.280 222 K C -0.724 175.965 176.600 0.148 0.000 1.041 222 K CA -0.636 55.714 56.287 0.104 0.000 0.905 222 K CB 0.795 33.343 32.500 0.080 0.000 1.068 222 K HN 0.357 nan 8.250 nan 0.000 0.470 227 P HA 0.091 nan 4.420 nan 0.000 0.276 227 P C -0.631 176.701 177.300 0.053 0.000 1.243 227 P CA -0.172 62.965 63.100 0.063 0.000 0.768 227 P CB 0.594 32.328 31.700 0.056 0.000 0.856 233 C N 0.000 119.310 119.300 0.017 0.000 2.653 233 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 233 C CA 0.000 59.026 59.018 0.014 0.000 1.963 233 C CB 0.000 27.747 27.740 0.012 0.000 2.134 233 C HN 0.000 nan 8.230 nan 0.000 0.568