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 2x7l_1_H DATA FIRST_RESID 1 DATA SEQUENCE QEQLVESGGR LVTPGTALTL TcKVSGFSLS GFWLNWVRQA PGKGLEWVGA DATA SEQUENCE IYRGSGSEWY ASWAKGRFTI SDTSTTVTLK LTSPTTEDTA TYFcAADTTD DATA SEQUENCE NGYFTIWGPG TLVTVSSAST KGPSVFPLAP SAKSTSGGTA ALGcLVKDYF DATA SEQUENCE PEPVTVSWNS GALTSGVHTF PAVLQSSGLY SLSSVVTVPS SSLGTQTYIc DATA SEQUENCE NVNHKPSNTK VDKKAEPKSC D 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.872 176.000 -0.213 0.000 1.003 1 Q CA 0.000 55.723 55.803 -0.134 0.000 1.022 1 Q CB 0.000 28.674 28.738 -0.107 0.000 1.108 2 E N 1.369 121.345 120.200 -0.374 0.000 2.438 2 E HA 0.173 4.522 4.350 -0.002 0.000 0.261 2 E C -0.044 176.305 176.600 -0.418 0.000 1.103 2 E CA 0.743 56.710 56.400 -0.723 0.000 0.959 2 E CB 0.564 29.484 29.700 -1.300 0.000 0.958 2 E HN 0.052 nan 8.360 nan 0.000 0.447 3 Q N 0.781 120.397 119.800 -0.307 0.000 2.578 3 Q HA 0.483 4.822 4.340 -0.002 0.000 0.284 3 Q C -2.005 174.100 176.000 0.175 0.000 0.960 3 Q CA -0.587 55.209 55.803 -0.012 0.000 0.809 3 Q CB 1.376 30.111 28.738 -0.006 0.000 1.462 3 Q HN 0.428 nan 8.270 nan 0.000 0.392 4 L N 1.292 122.609 121.223 0.158 0.000 2.482 4 L HA 0.746 5.085 4.340 -0.002 0.000 0.263 4 L C -1.297 175.642 176.870 0.114 0.000 0.957 4 L CA -0.893 54.039 54.840 0.153 0.000 0.836 4 L CB 2.380 44.518 42.059 0.132 0.000 1.324 4 L HN 0.332 nan 8.230 nan 0.000 0.406 5 V N 1.345 121.317 119.914 0.096 0.000 2.623 5 V HA 0.480 4.599 4.120 -0.002 0.000 0.304 5 V C -0.705 175.446 176.094 0.094 0.000 1.054 5 V CA -0.710 61.642 62.300 0.087 0.000 0.882 5 V CB 1.965 33.832 31.823 0.072 0.000 1.002 5 V HN 0.771 nan 8.190 nan 0.000 0.424 6 E N 3.003 123.263 120.200 0.101 0.000 2.212 6 E HA 0.816 5.165 4.350 -0.002 0.000 0.270 6 E C -0.589 176.078 176.600 0.111 0.000 0.956 6 E CA -0.613 55.880 56.400 0.154 0.000 0.825 6 E CB 2.333 32.184 29.700 0.251 0.000 1.167 6 E HN 0.688 nan 8.360 nan 0.000 0.400 7 S N -0.928 114.841 115.700 0.115 0.000 2.685 7 S HA 0.750 5.219 4.470 -0.002 0.000 0.282 7 S C 0.700 175.323 174.600 0.039 0.000 1.159 7 S CA -0.400 57.837 58.200 0.060 0.000 0.833 7 S CB 1.431 64.658 63.200 0.044 0.000 1.151 7 S HN 1.134 nan 8.310 nan 0.000 0.485 8 G N -0.390 108.413 108.800 0.004 0.000 2.213 8 G HA2 -0.039 3.920 3.960 -0.002 0.000 0.236 8 G HA3 -0.039 3.920 3.960 -0.002 0.000 0.236 8 G C 0.559 175.429 174.900 -0.050 0.000 0.991 8 G CA -0.072 45.009 45.100 -0.031 0.000 0.629 8 G HN 1.613 nan 8.290 nan 0.000 0.517 9 G N 0.363 109.147 108.800 -0.027 0.000 2.335 9 G HA2 0.516 4.475 3.960 -0.002 0.000 0.268 9 G HA3 0.516 4.475 3.960 -0.002 0.000 0.268 9 G C 0.030 174.912 174.900 -0.030 0.000 1.228 9 G CA 0.835 45.920 45.100 -0.024 0.000 0.968 9 G HN 0.739 nan 8.290 nan 0.000 0.459 10 R N 2.432 122.908 120.500 -0.041 0.000 2.710 10 R HA 0.322 4.661 4.340 -0.002 0.000 0.270 10 R C -1.043 175.232 176.300 -0.042 0.000 1.021 10 R CA -1.044 55.029 56.100 -0.045 0.000 0.889 10 R CB 1.323 31.596 30.300 -0.045 0.000 1.243 10 R HN 0.437 nan 8.270 nan 0.000 0.464 11 L N 4.963 126.154 121.223 -0.052 0.000 2.477 11 L HA 0.288 4.627 4.340 -0.002 0.000 0.272 11 L C -0.824 176.050 176.870 0.008 0.000 1.157 11 L CA 0.374 55.195 54.840 -0.032 0.000 0.889 11 L CB 0.616 42.638 42.059 -0.061 0.000 1.158 11 L HN 0.544 nan 8.230 nan 0.000 0.473 12 V N 1.713 121.642 119.914 0.025 0.000 3.040 12 V HA 0.656 4.775 4.120 -0.002 0.000 0.312 12 V C 0.245 176.367 176.094 0.046 0.000 1.115 12 V CA -0.759 61.553 62.300 0.021 0.000 0.998 12 V CB 1.596 33.411 31.823 -0.014 0.000 1.042 12 V HN 0.807 nan 8.190 nan 0.000 0.433 13 T N 1.053 115.629 114.554 0.036 0.000 2.828 13 T HA 0.526 4.875 4.350 -0.002 0.000 0.290 13 T C -2.629 172.087 174.700 0.026 0.000 1.019 13 T CA -1.271 60.853 62.100 0.041 0.000 1.031 13 T CB 0.567 69.452 68.868 0.029 0.000 1.001 13 T HN 0.724 nan 8.240 nan 0.000 0.531 14 P HA 0.343 nan 4.420 nan 0.000 0.275 14 P C 1.178 178.480 177.300 0.002 0.000 1.228 14 P CA 0.526 63.638 63.100 0.021 0.000 0.786 14 P CB 0.360 32.078 31.700 0.030 0.000 0.927 15 G N 1.569 110.363 108.800 -0.011 0.000 2.304 15 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.252 15 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.252 15 G C 0.411 175.286 174.900 -0.041 0.000 1.014 15 G CA 0.544 45.629 45.100 -0.026 0.000 0.619 15 G HN 0.857 nan 8.290 nan 0.000 0.525 16 T N 0.010 114.543 114.554 -0.035 0.000 2.848 16 T HA 0.679 5.028 4.350 -0.002 0.000 0.283 16 T C 0.674 175.334 174.700 -0.067 0.000 0.919 16 T CA 0.699 62.774 62.100 -0.042 0.000 1.071 16 T CB 1.044 69.897 68.868 -0.025 0.000 0.912 16 T HN 1.780 nan 8.240 nan 0.000 0.570 17 A N 4.777 127.546 122.820 -0.086 0.000 2.540 17 A HA 0.502 4.821 4.320 -0.002 0.000 0.239 17 A C 0.125 177.637 177.584 -0.121 0.000 1.061 17 A CA -0.463 51.501 52.037 -0.121 0.000 0.758 17 A CB -0.087 18.838 19.000 -0.124 0.000 0.991 17 A HN 1.027 nan 8.150 nan 0.000 0.502 18 L N 2.067 123.194 121.223 -0.159 0.000 2.323 18 L HA 0.785 5.124 4.340 -0.002 0.000 0.265 18 L C -0.433 176.319 176.870 -0.197 0.000 1.012 18 L CA -0.347 54.398 54.840 -0.158 0.000 0.820 18 L CB 2.489 44.449 42.059 -0.165 0.000 1.334 18 L HN 0.668 nan 8.230 nan 0.000 0.427 19 T N 3.550 118.000 114.554 -0.173 0.000 2.881 19 T HA 0.494 4.843 4.350 -0.002 0.000 0.291 19 T C -0.564 174.029 174.700 -0.180 0.000 0.990 19 T CA -0.385 61.605 62.100 -0.184 0.000 0.976 19 T CB 1.182 69.972 68.868 -0.130 0.000 0.970 19 T HN 0.324 nan 8.240 nan 0.000 0.438 20 L N 2.753 123.818 121.223 -0.264 0.000 2.360 20 L HA 0.784 5.123 4.340 -0.002 0.000 0.271 20 L C 0.803 177.616 176.870 -0.096 0.000 1.057 20 L CA -0.703 53.997 54.840 -0.233 0.000 0.803 20 L CB 1.482 43.260 42.059 -0.469 0.000 1.207 20 L HN 0.697 nan 8.230 nan 0.000 0.445 21 T N -0.465 114.142 114.554 0.087 0.000 2.893 21 T HA 0.456 4.805 4.350 -0.002 0.000 0.293 21 T C -1.099 173.796 174.700 0.324 0.000 1.027 21 T CA -0.678 61.533 62.100 0.186 0.000 0.988 21 T CB 1.602 70.525 68.868 0.092 0.000 1.043 21 T HN 0.690 nan 8.240 nan 0.000 0.461 22 c N 5.006 123.797 118.600 0.319 0.000 2.322 22 c HA 0.616 5.185 4.570 -0.002 0.000 0.324 22 c C -0.153 174.003 174.090 0.111 0.000 1.249 22 c CA -0.744 55.699 56.329 0.190 0.000 1.453 22 c CB -0.442 42.087 42.510 0.031 0.000 2.145 22 c HN 1.042 nan 8.230 nan 0.000 0.466 23 K N 5.428 125.887 120.400 0.098 0.000 2.171 23 K HA 0.331 4.650 4.320 -0.002 0.000 0.274 23 K C -0.251 176.419 176.600 0.116 0.000 1.110 23 K CA -0.194 56.148 56.287 0.091 0.000 0.952 23 K CB 0.419 32.967 32.500 0.080 0.000 1.309 23 K HN 0.587 nan 8.250 nan 0.000 0.414 24 V N 2.646 122.634 119.914 0.124 0.000 2.470 24 V HA 0.095 4.214 4.120 -0.002 0.000 0.276 24 V C 0.061 176.316 176.094 0.268 0.000 1.040 24 V CA -0.228 62.202 62.300 0.217 0.000 1.008 24 V CB 0.463 32.361 31.823 0.124 0.000 0.990 24 V HN 0.814 nan 8.190 nan 0.000 0.477 25 S N 2.399 118.316 115.700 0.361 0.000 2.652 25 S HA 0.680 5.149 4.470 -0.002 0.000 0.273 25 S C 0.291 174.910 174.600 0.032 0.000 1.172 25 S CA -0.065 58.249 58.200 0.191 0.000 1.009 25 S CB 1.380 64.640 63.200 0.100 0.000 1.094 25 S HN 1.767 nan 8.310 nan 0.000 0.471 26 G N 1.021 109.829 108.800 0.014 0.000 2.184 26 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.206 26 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.206 26 G C -0.340 174.424 174.900 -0.228 0.000 0.995 26 G CA -0.746 44.270 45.100 -0.140 0.000 0.651 26 G HN 0.672 nan 8.290 nan 0.000 0.511 27 F N 2.809 122.771 119.950 0.020 0.000 2.462 27 F HA 0.395 4.921 4.527 -0.002 0.000 0.360 27 F C 1.983 177.808 175.800 0.041 0.000 1.134 27 F CA 0.429 58.435 58.000 0.009 0.000 1.148 27 F CB 1.227 40.267 39.000 0.066 0.000 1.147 27 F HN 0.185 nan 8.300 nan 0.000 0.550 28 S N 4.149 119.917 115.700 0.114 0.000 2.374 28 S HA -0.195 4.274 4.470 -0.002 0.000 0.227 28 S C 0.804 175.480 174.600 0.128 0.000 1.037 28 S CA 0.598 58.851 58.200 0.088 0.000 1.024 28 S CB -1.012 62.213 63.200 0.042 0.000 0.861 28 S HN 0.521 nan 8.310 nan 0.000 0.456 29 L N 2.170 123.495 121.223 0.170 0.000 2.499 29 L HA 0.380 4.719 4.340 -0.002 0.000 0.273 29 L C 1.466 178.479 176.870 0.237 0.000 1.195 29 L CA -0.166 54.787 54.840 0.188 0.000 0.882 29 L CB -0.168 41.999 42.059 0.181 0.000 1.133 29 L HN 0.254 nan 8.230 nan 0.000 0.483 30 S N 2.911 118.701 115.700 0.151 0.000 2.404 30 S HA 0.013 4.482 4.470 -0.002 0.000 0.216 30 S C 0.924 175.539 174.600 0.025 0.000 1.039 30 S CA 0.431 58.684 58.200 0.088 0.000 1.062 30 S CB -0.980 62.257 63.200 0.062 0.000 1.046 30 S HN 0.940 nan 8.310 nan 0.000 0.415 31 G N 0.674 109.491 108.800 0.028 0.000 2.420 31 G HA2 0.654 4.613 3.960 -0.002 0.000 0.331 31 G HA3 0.654 4.613 3.960 -0.002 0.000 0.331 31 G C -0.814 173.965 174.900 -0.202 0.000 1.168 31 G CA -1.006 44.014 45.100 -0.134 0.000 0.936 31 G HN 0.718 nan 8.290 nan 0.000 0.479 32 F N -1.724 117.752 119.950 -0.791 0.000 3.052 32 F HA 0.669 5.195 4.527 -0.002 0.000 0.323 32 F C -1.792 173.294 175.800 -1.190 0.000 1.178 32 F CA -2.415 54.983 58.000 -1.003 0.000 0.892 32 F CB 1.037 39.759 39.000 -0.464 0.000 1.416 32 F HN 0.436 nan 8.300 nan 0.000 0.488 33 W N 2.344 123.446 121.300 -0.331 0.000 2.322 33 W HA 0.664 5.323 4.660 -0.002 0.000 0.307 33 W C -1.060 175.376 176.519 -0.137 0.000 1.220 33 W CA -0.521 56.671 57.345 -0.256 0.000 1.210 33 W CB 1.621 31.009 29.460 -0.119 0.000 1.223 33 W HN 0.473 nan 8.180 nan 0.000 0.511 34 L N 5.811 127.061 121.223 0.044 0.000 2.342 34 L HA 0.397 4.736 4.340 -0.002 0.000 0.276 34 L C -0.533 176.221 176.870 -0.194 0.000 0.997 34 L CA -0.210 54.546 54.840 -0.139 0.000 0.838 34 L CB 0.392 42.319 42.059 -0.221 0.000 1.224 34 L HN 0.395 nan 8.230 nan 0.000 0.416 35 N N 3.418 121.865 118.700 -0.421 0.000 2.456 35 N HA 0.340 5.079 4.740 -0.002 0.000 0.296 35 N C -1.581 173.590 175.510 -0.565 0.000 1.102 35 N CA -0.523 52.271 53.050 -0.427 0.000 0.924 35 N CB 1.448 39.621 38.487 -0.524 0.000 1.186 35 N HN 0.414 nan 8.380 nan 0.000 0.492 36 W N 1.044 122.187 121.300 -0.262 0.000 2.376 36 W HA 0.453 5.112 4.660 -0.002 0.000 0.312 36 W C -0.551 175.940 176.519 -0.046 0.000 1.060 36 W CA -0.557 56.738 57.345 -0.083 0.000 1.221 36 W CB 1.246 30.689 29.460 -0.029 0.000 1.281 36 W HN 0.021 nan 8.180 nan 0.000 0.456 37 V N 5.239 125.386 119.914 0.389 0.000 2.483 37 V HA 0.488 4.607 4.120 -0.002 0.000 0.297 37 V C 0.058 176.430 176.094 0.462 0.000 1.027 37 V CA -1.222 61.331 62.300 0.421 0.000 0.855 37 V CB 1.254 33.379 31.823 0.503 0.000 0.995 37 V HN 0.586 nan 8.190 nan 0.000 0.424 38 R N 3.691 124.330 120.500 0.232 0.000 2.691 38 R HA 0.812 5.151 4.340 -0.002 0.000 0.259 38 R C -0.643 175.700 176.300 0.072 0.000 1.048 38 R CA -0.831 55.237 56.100 -0.054 0.000 1.086 38 R CB 1.707 31.591 30.300 -0.693 0.000 1.166 38 R HN 0.633 nan 8.270 nan 0.000 0.526 39 Q N 1.384 121.214 119.800 0.050 0.000 2.759 39 Q HA 0.343 4.682 4.340 -0.002 0.000 0.225 39 Q C -1.430 174.607 176.000 0.061 0.000 0.823 39 Q CA -0.402 55.453 55.803 0.086 0.000 0.828 39 Q CB 1.793 30.638 28.738 0.178 0.000 1.425 39 Q HN 0.891 nan 8.270 nan 0.000 0.449 40 A N 4.212 127.041 122.820 0.016 0.000 2.409 40 A HA 0.416 4.735 4.320 -0.002 0.000 0.246 40 A C -2.080 175.542 177.584 0.063 0.000 1.099 40 A CA -0.756 51.304 52.037 0.037 0.000 0.789 40 A CB -0.356 18.654 19.000 0.018 0.000 1.053 40 A HN 0.629 nan 8.150 nan 0.000 0.503 41 P HA 0.090 nan 4.420 nan 0.000 0.257 41 P C 0.652 177.994 177.300 0.070 0.000 1.189 41 P CA 1.613 64.769 63.100 0.092 0.000 0.780 41 P CB -0.228 31.545 31.700 0.121 0.000 0.772 42 G N 2.678 111.517 108.800 0.065 0.000 2.323 42 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.292 42 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.292 42 G C 0.098 175.016 174.900 0.030 0.000 1.040 42 G CA 0.096 45.224 45.100 0.046 0.000 0.942 42 G HN 0.548 nan 8.290 nan 0.000 0.506 43 K N -0.828 119.588 120.400 0.027 0.000 2.261 43 K HA 0.729 5.048 4.320 -0.002 0.000 0.242 43 K C 0.893 177.496 176.600 0.005 0.000 1.083 43 K CA -0.246 56.047 56.287 0.010 0.000 0.880 43 K CB 1.025 33.527 32.500 0.003 0.000 1.353 43 K HN 0.325 nan 8.250 nan 0.000 0.486 44 G N 0.359 109.156 108.800 -0.005 0.000 2.562 44 G HA2 0.424 4.383 3.960 -0.002 0.000 0.275 44 G HA3 0.424 4.383 3.960 -0.002 0.000 0.275 44 G C -0.189 174.717 174.900 0.010 0.000 1.196 44 G CA -0.676 44.421 45.100 -0.004 0.000 0.908 44 G HN 0.290 nan 8.290 nan 0.000 0.524 45 L N 0.091 121.327 121.223 0.022 0.000 2.397 45 L HA 0.352 4.691 4.340 -0.002 0.000 0.271 45 L C 0.112 177.055 176.870 0.122 0.000 1.148 45 L CA 0.055 54.939 54.840 0.073 0.000 0.825 45 L CB 0.816 42.922 42.059 0.078 0.000 1.117 45 L HN 0.506 nan 8.230 nan 0.000 0.456 46 E N 1.935 122.246 120.200 0.185 0.000 2.241 46 E HA 0.144 4.493 4.350 -0.002 0.000 0.263 46 E C -1.525 175.352 176.600 0.462 0.000 0.882 46 E CA -0.618 55.943 56.400 0.267 0.000 0.769 46 E CB 1.917 31.681 29.700 0.106 0.000 1.185 46 E HN 0.438 nan 8.360 nan 0.000 0.415 47 W N 4.707 126.201 121.300 0.324 0.000 2.304 47 W HA 0.178 4.837 4.660 -0.002 0.000 0.313 47 W C 0.031 176.741 176.519 0.319 0.000 1.323 47 W CA -0.096 57.433 57.345 0.307 0.000 1.223 47 W CB 0.720 30.324 29.460 0.239 0.000 1.237 47 W HN 0.378 nan 8.180 nan 0.000 0.535 48 V N 5.783 125.575 119.914 -0.203 0.000 2.492 48 V HA 0.422 4.541 4.120 -0.002 0.000 0.241 48 V C 1.177 176.634 176.094 -1.061 0.000 1.041 48 V CA 1.218 63.198 62.300 -0.533 0.000 1.057 48 V CB -0.916 30.746 31.823 -0.268 0.000 0.711 48 V HN 0.858 nan 8.190 nan 0.000 0.468 49 G N -1.555 106.323 108.800 -1.538 0.000 2.321 49 G HA2 0.713 4.672 3.960 -0.002 0.000 0.296 49 G HA3 0.713 4.672 3.960 -0.002 0.000 0.296 49 G C -1.713 172.629 174.900 -0.930 0.000 1.287 49 G CA 0.209 44.358 45.100 -1.586 0.000 0.846 49 G HN 0.798 nan 8.290 nan 0.000 0.508 50 A N -1.159 121.505 122.820 -0.260 0.000 2.599 50 A HA 0.870 5.189 4.320 -0.002 0.000 0.290 50 A C -1.822 175.958 177.584 0.326 0.000 1.101 50 A CA -0.353 51.787 52.037 0.171 0.000 0.674 50 A CB 1.466 20.741 19.000 0.458 0.000 1.277 50 A HN 1.773 nan 8.150 nan 0.000 0.419 51 I N -0.221 120.571 120.570 0.370 0.000 2.656 51 I HA 0.457 4.626 4.170 -0.002 0.000 0.292 51 I C -1.834 174.228 176.117 -0.092 0.000 1.144 51 I CA -0.632 60.784 61.300 0.193 0.000 1.038 51 I CB 1.851 39.869 38.000 0.030 0.000 1.244 51 I HN 0.759 nan 8.210 nan 0.000 0.420 52 Y N 7.101 127.135 120.300 -0.444 0.000 2.404 52 Y HA 0.334 4.883 4.550 -0.002 0.000 0.344 52 Y C 1.368 176.993 175.900 -0.458 0.000 0.995 52 Y CA 0.093 57.722 58.100 -0.784 0.000 1.201 52 Y CB 0.769 38.641 38.460 -0.980 0.000 1.151 52 Y HN 0.594 nan 8.280 nan 0.000 0.517 53 R N 2.717 122.858 120.500 -0.598 0.000 2.122 53 R HA -0.230 4.109 4.340 -0.002 0.000 0.236 53 R C 2.135 178.320 176.300 -0.192 0.000 1.129 53 R CA 1.934 57.754 56.100 -0.468 0.000 0.925 53 R CB -0.887 28.902 30.300 -0.851 0.000 0.850 53 R HN 1.003 nan 8.270 nan 0.000 0.431 54 G N 0.148 108.913 108.800 -0.059 0.000 2.501 54 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.220 54 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.220 54 G C 0.769 175.648 174.900 -0.035 0.000 1.114 54 G CA 1.032 46.116 45.100 -0.026 0.000 0.757 54 G HN 0.497 nan 8.290 nan 0.000 0.559 55 S N -1.588 114.097 115.700 -0.025 0.000 2.702 55 S HA 0.640 5.109 4.470 -0.002 0.000 0.272 55 S C 0.787 175.359 174.600 -0.047 0.000 1.068 55 S CA 0.046 58.217 58.200 -0.049 0.000 0.964 55 S CB 1.508 64.665 63.200 -0.071 0.000 1.307 55 S HN 0.450 nan 8.310 nan 0.000 0.567 56 G N 0.260 109.033 108.800 -0.044 0.000 4.543 56 G HA2 0.384 4.343 3.960 -0.002 0.000 0.286 56 G HA3 0.384 4.343 3.960 -0.002 0.000 0.286 56 G C -0.371 174.499 174.900 -0.050 0.000 1.112 56 G CA -0.291 44.783 45.100 -0.043 0.000 0.870 56 G HN 0.538 nan 8.290 nan 0.000 0.540 57 S N 0.934 116.619 115.700 -0.026 0.000 2.681 57 S HA 0.261 4.730 4.470 -0.002 0.000 0.313 57 S C 0.117 174.718 174.600 0.002 0.000 1.137 57 S CA -0.270 57.929 58.200 -0.001 0.000 1.045 57 S CB 0.184 63.497 63.200 0.188 0.000 1.208 57 S HN 0.500 nan 8.310 nan 0.000 0.523 58 E N 2.754 122.826 120.200 -0.212 0.000 2.200 58 E HA 0.292 4.641 4.350 -0.002 0.000 0.283 58 E C -1.251 175.036 176.600 -0.521 0.000 1.015 58 E CA -0.238 56.011 56.400 -0.252 0.000 0.819 58 E CB 0.916 30.543 29.700 -0.122 0.000 1.081 58 E HN 0.547 nan 8.360 nan 0.000 0.397 59 W N 2.878 124.069 121.300 -0.182 0.000 2.715 59 W HA 0.366 5.025 4.660 -0.002 0.000 0.331 59 W C -0.896 175.428 176.519 -0.326 0.000 1.031 59 W CA -0.522 56.811 57.345 -0.020 0.000 1.237 59 W CB 0.877 30.501 29.460 0.273 0.000 1.378 59 W HN 0.506 nan 8.180 nan 0.000 0.454 60 Y N 1.291 121.747 120.300 0.261 0.000 2.675 60 Y HA 0.829 5.378 4.550 -0.002 0.000 0.328 60 Y C 0.554 176.540 175.900 0.144 0.000 1.092 60 Y CA -1.580 56.499 58.100 -0.035 0.000 1.190 60 Y CB 1.075 39.465 38.460 -0.117 0.000 1.350 60 Y HN 0.415 nan 8.280 nan 0.000 0.525 61 A N -0.231 122.611 122.820 0.036 0.000 2.299 61 A HA 0.478 4.797 4.320 -0.002 0.000 0.332 61 A C 0.967 178.493 177.584 -0.096 0.000 1.131 61 A CA -0.049 52.040 52.037 0.087 0.000 0.844 61 A CB 0.321 19.310 19.000 -0.018 0.000 1.251 61 A HN 0.873 nan 8.150 nan 0.000 0.486 62 S N 0.656 116.404 115.700 0.079 0.000 2.393 62 S HA -0.278 4.191 4.470 -0.002 0.000 0.234 62 S C 1.707 176.390 174.600 0.138 0.000 1.064 62 S CA 2.153 60.436 58.200 0.138 0.000 1.088 62 S CB -0.932 62.401 63.200 0.221 0.000 0.939 62 S HN 0.975 nan 8.310 nan 0.000 0.448 63 W N 2.242 123.615 121.300 0.120 0.000 2.444 63 W HA 0.328 4.987 4.660 -0.001 0.000 0.308 63 W C 2.497 179.081 176.519 0.107 0.000 1.183 63 W CA 0.488 57.894 57.345 0.102 0.000 1.340 63 W CB -1.449 28.066 29.460 0.092 0.000 1.138 63 W HN 0.404 nan 8.180 nan 0.000 0.510 64 A N 2.397 124.872 122.820 -0.574 0.000 1.940 64 A HA -0.178 4.141 4.320 -0.002 0.000 0.219 64 A C 1.431 178.923 177.584 -0.153 0.000 1.176 64 A CA 1.662 53.377 52.037 -0.536 0.000 0.631 64 A CB -1.167 17.089 19.000 -1.240 0.000 0.814 64 A HN 0.438 nan 8.150 nan 0.000 0.446 65 K N -0.469 119.828 120.400 -0.172 0.000 2.473 65 K HA 0.313 4.632 4.320 -0.002 0.000 0.277 65 K C 0.877 177.399 176.600 -0.130 0.000 1.052 65 K CA 0.454 56.625 56.287 -0.193 0.000 1.114 65 K CB -0.097 32.361 32.500 -0.070 0.000 0.869 65 K HN 0.835 nan 8.250 nan 0.000 0.481 66 G N 4.017 112.685 108.800 -0.220 0.000 3.597 66 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.202 66 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.202 66 G C 0.822 175.643 174.900 -0.132 0.000 1.702 66 G CA -0.071 44.946 45.100 -0.138 0.000 1.354 66 G HN 0.702 nan 8.290 nan 0.000 0.609 67 R N 0.700 121.174 120.500 -0.044 0.000 2.357 67 R HA 0.386 4.725 4.340 -0.002 0.000 0.202 67 R C 0.135 176.253 176.300 -0.303 0.000 1.047 67 R CA 0.721 56.765 56.100 -0.093 0.000 1.034 67 R CB -0.258 30.054 30.300 0.020 0.000 0.875 67 R HN 0.352 nan 8.270 nan 0.000 0.473 68 F N 0.011 119.819 119.950 -0.235 0.000 2.576 68 F HA 0.390 4.916 4.527 -0.002 0.000 0.313 68 F C -0.257 175.363 175.800 -0.300 0.000 1.078 68 F CA -0.851 57.015 58.000 -0.224 0.000 0.921 68 F CB 2.785 41.697 39.000 -0.146 0.000 1.232 68 F HN -0.270 nan 8.300 nan 0.000 0.459 69 T N 3.740 118.331 114.554 0.061 0.000 3.186 69 T HA 0.492 4.841 4.350 -0.002 0.000 0.320 69 T C -0.623 174.170 174.700 0.156 0.000 0.955 69 T CA -0.395 61.764 62.100 0.098 0.000 1.030 69 T CB 0.628 69.474 68.868 -0.037 0.000 1.013 69 T HN 0.271 nan 8.240 nan 0.000 0.454 70 I N 2.631 123.374 120.570 0.288 0.000 2.365 70 I HA 0.468 4.637 4.170 -0.002 0.000 0.291 70 I C 0.217 176.390 176.117 0.094 0.000 1.004 70 I CA -0.316 61.066 61.300 0.137 0.000 1.311 70 I CB 1.258 39.313 38.000 0.091 0.000 1.401 70 I HN 0.500 nan 8.210 nan 0.000 0.491 71 S N 3.935 119.675 115.700 0.067 0.000 2.707 71 S HA 0.276 4.745 4.470 -0.002 0.000 0.303 71 S C -0.830 173.788 174.600 0.029 0.000 1.132 71 S CA -0.833 57.388 58.200 0.034 0.000 1.046 71 S CB 1.398 64.606 63.200 0.013 0.000 1.004 71 S HN 0.624 nan 8.310 nan 0.000 0.483 72 D N 2.090 122.489 120.400 -0.002 0.000 2.264 72 D HA 0.627 5.266 4.640 -0.002 0.000 0.249 72 D C 0.290 176.570 176.300 -0.034 0.000 1.070 72 D CA 0.237 54.217 54.000 -0.034 0.000 0.912 72 D CB 0.978 41.727 40.800 -0.084 0.000 1.193 72 D HN 0.563 nan 8.370 nan 0.000 0.427 73 T N -0.858 113.673 114.554 -0.040 0.000 2.754 73 T HA 0.353 4.702 4.350 -0.002 0.000 0.296 73 T C 1.156 175.833 174.700 -0.038 0.000 1.205 73 T CA 0.083 62.164 62.100 -0.031 0.000 1.009 73 T CB 0.748 69.609 68.868 -0.011 0.000 1.368 73 T HN 0.288 nan 8.240 nan 0.000 0.509 74 S N 0.907 116.593 115.700 -0.025 0.000 2.365 74 S HA 0.015 4.484 4.470 -0.002 0.000 0.221 74 S C 1.066 175.662 174.600 -0.007 0.000 1.037 74 S CA 1.573 59.763 58.200 -0.017 0.000 1.060 74 S CB -1.345 61.851 63.200 -0.008 0.000 0.974 74 S HN 1.770 nan 8.310 nan 0.000 0.427 75 T N -0.786 113.771 114.554 0.004 0.000 3.176 75 T HA 0.663 5.012 4.350 -0.002 0.000 0.337 75 T C -0.551 174.164 174.700 0.024 0.000 0.957 75 T CA -0.328 61.784 62.100 0.019 0.000 1.092 75 T CB 1.453 70.340 68.868 0.032 0.000 1.018 75 T HN 0.547 nan 8.240 nan 0.000 0.473 76 T N -0.666 113.907 114.554 0.031 0.000 2.606 76 T HA 0.611 4.960 4.350 -0.002 0.000 0.289 76 T C -0.145 174.581 174.700 0.043 0.000 1.113 76 T CA -0.805 61.309 62.100 0.024 0.000 1.106 76 T CB 0.179 69.064 68.868 0.029 0.000 1.611 76 T HN 0.589 nan 8.240 nan 0.000 0.471 77 V N 2.603 122.546 119.914 0.048 0.000 2.617 77 V HA 0.430 4.549 4.120 -0.002 0.000 0.304 77 V C 1.033 177.288 176.094 0.268 0.000 1.040 77 V CA 0.259 62.631 62.300 0.121 0.000 1.149 77 V CB -0.272 31.602 31.823 0.085 0.000 0.914 77 V HN 1.184 nan 8.190 nan 0.000 0.487 78 T N 3.387 118.081 114.554 0.233 0.000 2.930 78 T HA 0.775 5.124 4.350 -0.002 0.000 0.290 78 T C -1.052 173.643 174.700 -0.008 0.000 1.052 78 T CA -0.898 61.285 62.100 0.139 0.000 1.017 78 T CB 1.812 70.695 68.868 0.025 0.000 1.137 78 T HN 0.626 nan 8.240 nan 0.000 0.511 79 L N 1.195 122.206 121.223 -0.353 0.000 2.491 79 L HA 0.602 4.941 4.340 -0.002 0.000 0.267 79 L C -0.694 175.945 176.870 -0.385 0.000 0.971 79 L CA -0.486 54.013 54.840 -0.568 0.000 0.857 79 L CB 1.693 42.886 42.059 -1.444 0.000 1.226 79 L HN 0.860 nan 8.230 nan 0.000 0.408 80 K N 4.556 124.809 120.400 -0.245 0.000 2.185 80 K HA 0.561 4.880 4.320 -0.002 0.000 0.269 80 K C -1.188 175.175 176.600 -0.394 0.000 0.987 80 K CA -0.680 55.450 56.287 -0.262 0.000 0.865 80 K CB 0.958 33.350 32.500 -0.180 0.000 1.090 80 K HN 0.629 nan 8.250 nan 0.000 0.450 81 L N 4.974 125.914 121.223 -0.470 0.000 2.407 81 L HA 0.104 4.443 4.340 -0.002 0.000 0.261 81 L C 1.625 178.227 176.870 -0.447 0.000 1.108 81 L CA -0.194 54.234 54.840 -0.686 0.000 0.995 81 L CB 0.754 42.468 42.059 -0.575 0.000 1.349 81 L HN 0.866 nan 8.230 nan 0.000 0.423 82 T N -1.984 112.323 114.554 -0.413 0.000 2.597 82 T HA -0.193 4.156 4.350 -0.002 0.000 0.267 82 T C 1.058 175.641 174.700 -0.195 0.000 1.053 82 T CA 1.623 63.572 62.100 -0.252 0.000 1.165 82 T CB -0.098 68.644 68.868 -0.209 0.000 0.863 82 T HN 0.394 nan 8.240 nan 0.000 0.427 83 S N 3.089 118.673 115.700 -0.194 0.000 2.395 83 S HA 0.513 4.982 4.470 -0.002 0.000 0.207 83 S C -2.871 171.668 174.600 -0.101 0.000 1.454 83 S CA -1.631 56.499 58.200 -0.116 0.000 1.211 83 S CB 0.902 64.061 63.200 -0.068 0.000 1.093 83 S HN 0.405 nan 8.310 nan 0.000 0.472 84 P HA 0.339 nan 4.420 nan 0.000 0.274 84 P C -0.407 176.899 177.300 0.011 0.000 1.231 84 P CA -0.072 62.998 63.100 -0.049 0.000 0.790 84 P CB 0.985 32.647 31.700 -0.064 0.000 0.951 85 T N -3.600 110.989 114.554 0.059 0.000 2.901 85 T HA 0.343 4.692 4.350 -0.002 0.000 0.293 85 T C 1.352 176.107 174.700 0.091 0.000 1.084 85 T CA -0.232 61.910 62.100 0.069 0.000 1.008 85 T CB 0.579 69.493 68.868 0.076 0.000 1.170 85 T HN 0.420 nan 8.240 nan 0.000 0.509 86 T N -0.550 114.054 114.554 0.083 0.000 2.721 86 T HA -0.214 4.135 4.350 -0.002 0.000 0.268 86 T C 1.293 176.056 174.700 0.105 0.000 1.038 86 T CA 1.871 64.028 62.100 0.094 0.000 1.145 86 T CB -0.857 68.060 68.868 0.080 0.000 0.858 86 T HN 0.761 nan 8.240 nan 0.000 0.459 87 E N 1.404 121.663 120.200 0.098 0.000 2.463 87 E HA -0.043 4.306 4.350 -0.002 0.000 0.201 87 E C 1.576 178.253 176.600 0.129 0.000 1.045 87 E CA 0.839 57.293 56.400 0.090 0.000 0.872 87 E CB -0.186 29.557 29.700 0.072 0.000 0.797 87 E HN 0.639 nan 8.360 nan 0.000 0.538 88 D N 0.106 120.618 120.400 0.187 0.000 2.350 88 D HA -0.011 4.628 4.640 -0.002 0.000 0.213 88 D C -0.078 176.414 176.300 0.320 0.000 1.031 88 D CA 0.328 54.509 54.000 0.302 0.000 0.861 88 D CB 0.223 41.221 40.800 0.328 0.000 0.926 88 D HN 0.065 nan 8.370 nan 0.000 0.520 89 T N 1.753 116.435 114.554 0.214 0.000 2.829 89 T HA 0.397 4.746 4.350 -0.002 0.000 0.293 89 T C 0.285 175.098 174.700 0.189 0.000 0.970 89 T CA -0.025 62.196 62.100 0.201 0.000 1.168 89 T CB 0.958 69.921 68.868 0.158 0.000 0.911 89 T HN 0.162 nan 8.240 nan 0.000 0.535 90 A N 2.724 125.683 122.820 0.231 0.000 2.490 90 A HA 0.688 5.007 4.320 -0.002 0.000 0.292 90 A C -0.111 177.581 177.584 0.179 0.000 1.047 90 A CA -0.870 51.238 52.037 0.119 0.000 0.632 90 A CB 0.747 19.688 19.000 -0.098 0.000 1.323 90 A HN 0.778 nan 8.150 nan 0.000 0.448 91 T N -0.021 114.598 114.554 0.109 0.000 2.756 91 T HA 0.660 5.009 4.350 -0.002 0.000 0.290 91 T C -0.948 173.830 174.700 0.131 0.000 0.985 91 T CA -0.106 62.071 62.100 0.129 0.000 0.955 91 T CB -0.278 68.605 68.868 0.026 0.000 0.930 91 T HN 0.439 nan 8.240 nan 0.000 0.451 92 Y N 3.469 123.848 120.300 0.132 0.000 2.310 92 Y HA 0.595 5.144 4.550 -0.002 0.000 0.326 92 Y C -0.029 176.025 175.900 0.257 0.000 1.151 92 Y CA -1.005 57.298 58.100 0.339 0.000 1.195 92 Y CB 1.077 39.750 38.460 0.354 0.000 1.210 92 Y HN 0.591 nan 8.280 nan 0.000 0.483 93 F N 1.476 121.760 119.950 0.557 0.000 2.563 93 F HA 0.569 5.095 4.527 -0.002 0.000 0.316 93 F C -0.470 175.292 175.800 -0.063 0.000 1.076 93 F CA -1.103 57.096 58.000 0.333 0.000 0.921 93 F CB 1.502 40.773 39.000 0.453 0.000 1.209 93 F HN 0.510 nan 8.300 nan 0.000 0.462 94 c N 1.325 119.838 118.600 -0.146 0.000 2.417 94 c HA 0.985 5.554 4.570 -0.002 0.000 0.324 94 c C -0.450 173.415 174.090 -0.375 0.000 1.240 94 c CA -0.752 55.167 56.329 -0.684 0.000 1.632 94 c CB 0.218 42.096 42.510 -1.053 0.000 2.241 94 c HN 1.037 nan 8.230 nan 0.000 0.499 95 A N 2.572 125.016 122.820 -0.628 0.000 2.381 95 A HA 0.883 5.202 4.320 -0.002 0.000 0.299 95 A C -0.142 177.011 177.584 -0.717 0.000 1.049 95 A CA 0.054 51.618 52.037 -0.788 0.000 0.715 95 A CB 0.910 19.009 19.000 -1.502 0.000 1.222 95 A HN 2.119 nan 8.150 nan 0.000 0.428 96 A N 1.453 123.988 122.820 -0.474 0.000 2.302 96 A HA 0.654 4.973 4.320 -0.002 0.000 0.285 96 A C -0.488 176.896 177.584 -0.333 0.000 1.105 96 A CA -0.223 51.571 52.037 -0.406 0.000 0.816 96 A CB 0.580 19.218 19.000 -0.603 0.000 1.067 96 A HN 0.754 nan 8.150 nan 0.000 0.489 97 D N 1.152 121.400 120.400 -0.253 0.000 2.438 97 D HA 0.236 4.875 4.640 -0.002 0.000 0.257 97 D C 1.077 177.236 176.300 -0.236 0.000 1.148 97 D CA 0.247 54.146 54.000 -0.167 0.000 0.902 97 D CB 0.587 41.401 40.800 0.023 0.000 1.062 97 D HN 0.460 nan 8.370 nan 0.000 0.518 98 T N -0.475 113.895 114.554 -0.307 0.000 3.163 98 T HA -0.054 4.295 4.350 -0.002 0.000 0.260 98 T C 1.152 175.763 174.700 -0.147 0.000 1.156 98 T CA 1.233 63.184 62.100 -0.249 0.000 1.072 98 T CB -0.160 68.621 68.868 -0.146 0.000 0.937 98 T HN 0.325 nan 8.240 nan 0.000 0.528 99 T N -2.744 111.693 114.554 -0.195 0.000 2.966 99 T HA 0.202 4.551 4.350 -0.002 0.000 0.254 99 T C 0.159 174.845 174.700 -0.024 0.000 0.961 99 T CA 0.206 62.222 62.100 -0.140 0.000 0.915 99 T CB 0.215 68.894 68.868 -0.314 0.000 1.186 99 T HN 0.262 nan 8.240 nan 0.000 0.505 100 D N 1.951 122.366 120.400 0.025 0.000 2.907 100 D HA -0.106 4.533 4.640 -0.002 0.000 0.226 100 D C -0.503 175.881 176.300 0.141 0.000 1.141 100 D CA 0.414 54.553 54.000 0.232 0.000 0.779 100 D CB -1.816 39.185 40.800 0.336 0.000 1.095 100 D HN 0.463 nan 8.370 nan 0.000 0.430 101 N N -0.085 118.628 118.700 0.021 0.000 2.401 101 N HA 0.348 5.087 4.740 -0.002 0.000 0.264 101 N C 1.200 176.789 175.510 0.131 0.000 1.238 101 N CA 0.497 53.612 53.050 0.108 0.000 0.889 101 N CB 0.996 39.638 38.487 0.258 0.000 1.196 101 N HN 0.387 nan 8.380 nan 0.000 0.511 102 G N 1.647 110.442 108.800 -0.009 0.000 2.249 102 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.273 102 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.273 102 G C -0.383 174.543 174.900 0.044 0.000 1.036 102 G CA 0.884 45.943 45.100 -0.067 0.000 0.824 102 G HN 0.583 nan 8.290 nan 0.000 0.504 103 Y N -2.257 118.039 120.300 -0.007 0.000 2.386 103 Y HA 0.712 5.261 4.550 -0.002 0.000 0.334 103 Y C -0.477 175.529 175.900 0.178 0.000 1.002 103 Y CA -3.155 54.916 58.100 -0.050 0.000 1.068 103 Y CB 0.992 39.401 38.460 -0.085 0.000 1.203 103 Y HN -0.002 nan 8.280 nan 0.000 0.443 104 F N 3.577 123.533 119.950 0.010 0.000 2.600 104 F HA 0.202 4.727 4.527 -0.002 0.000 0.345 104 F C 1.530 177.297 175.800 -0.054 0.000 1.271 104 F CA -0.672 57.197 58.000 -0.217 0.000 1.138 104 F CB -0.664 37.969 39.000 -0.611 0.000 1.449 104 F HN 0.812 nan 8.300 nan 0.000 0.645 105 T N -0.836 113.796 114.554 0.130 0.000 2.737 105 T HA -0.028 4.321 4.350 -0.002 0.000 0.265 105 T C 0.719 175.517 174.700 0.163 0.000 1.038 105 T CA 1.019 63.215 62.100 0.161 0.000 1.144 105 T CB -0.119 68.778 68.868 0.048 0.000 0.866 105 T HN 0.151 nan 8.240 nan 0.000 0.434 106 I N 0.672 121.280 120.570 0.064 0.000 2.465 106 I HA 0.508 4.677 4.170 -0.002 0.000 0.291 106 I C -1.083 175.057 176.117 0.038 0.000 1.014 106 I CA -0.940 60.437 61.300 0.127 0.000 1.093 106 I CB 1.876 39.969 38.000 0.156 0.000 1.267 106 I HN 0.281 nan 8.210 nan 0.000 0.431 107 W N 3.656 125.022 121.300 0.109 0.000 2.647 107 W HA 0.749 5.408 4.660 -0.002 0.000 0.353 107 W C 0.514 177.115 176.519 0.137 0.000 1.080 107 W CA -0.586 56.833 57.345 0.123 0.000 1.208 107 W CB 1.669 31.211 29.460 0.138 0.000 1.396 107 W HN 0.529 nan 8.180 nan 0.000 0.573 108 G N 1.379 110.454 108.800 0.457 0.000 2.437 108 G HA2 0.406 4.365 3.960 -0.002 0.000 0.319 108 G HA3 0.406 4.365 3.960 -0.002 0.000 0.319 108 G C -1.779 173.345 174.900 0.373 0.000 1.158 108 G CA -1.216 44.069 45.100 0.310 0.000 0.899 108 G HN 0.297 nan 8.290 nan 0.000 0.502 109 P HA 0.109 nan 4.420 nan 0.000 0.226 109 P C 0.929 178.205 177.300 -0.040 0.000 1.153 109 P CA 1.288 64.480 63.100 0.153 0.000 0.777 109 P CB 0.269 32.021 31.700 0.086 0.000 0.794 110 G N -1.597 107.059 108.800 -0.241 0.000 2.612 110 G HA2 0.056 4.015 3.960 -0.002 0.000 0.686 110 G HA3 0.056 4.015 3.960 -0.002 0.000 0.686 110 G C -1.305 173.459 174.900 -0.226 0.000 1.274 110 G CA -0.389 44.316 45.100 -0.658 0.000 0.849 110 G HN 0.307 nan 8.290 nan 0.000 0.595 111 T N -0.479 113.987 114.554 -0.146 0.000 3.295 111 T HA 0.499 4.848 4.350 -0.002 0.000 0.331 111 T C -1.102 173.631 174.700 0.055 0.000 1.142 111 T CA -0.189 61.908 62.100 -0.005 0.000 1.078 111 T CB 1.104 69.999 68.868 0.046 0.000 1.150 111 T HN 1.729 nan 8.240 nan 0.000 0.465 112 L N 6.877 128.123 121.223 0.038 0.000 2.278 112 L HA 0.700 5.039 4.340 -0.002 0.000 0.287 112 L C -0.646 176.269 176.870 0.075 0.000 1.072 112 L CA -0.030 54.853 54.840 0.073 0.000 0.819 112 L CB 0.633 42.709 42.059 0.027 0.000 1.176 112 L HN 0.450 nan 8.230 nan 0.000 0.435 113 V N 4.486 124.493 119.914 0.156 0.000 2.509 113 V HA 0.483 4.602 4.120 -0.002 0.000 0.284 113 V C 0.214 176.371 176.094 0.105 0.000 1.047 113 V CA -0.310 62.051 62.300 0.103 0.000 0.952 113 V CB 1.468 33.352 31.823 0.103 0.000 0.988 113 V HN 0.876 nan 8.190 nan 0.000 0.469 114 T N 4.123 118.704 114.554 0.045 0.000 2.864 114 T HA 0.445 4.794 4.350 -0.002 0.000 0.299 114 T C -0.498 174.247 174.700 0.074 0.000 1.011 114 T CA -0.401 61.727 62.100 0.045 0.000 0.975 114 T CB 1.356 70.186 68.868 -0.063 0.000 0.962 114 T HN 0.300 nan 8.240 nan 0.000 0.448 115 V N 3.138 123.120 119.914 0.114 0.000 2.318 115 V HA 0.728 4.847 4.120 -0.002 0.000 0.271 115 V C 0.132 176.314 176.094 0.146 0.000 1.030 115 V CA -0.350 62.016 62.300 0.110 0.000 0.844 115 V CB 0.924 32.804 31.823 0.094 0.000 1.015 115 V HN 0.914 nan 8.190 nan 0.000 0.460 116 S N 2.476 118.278 115.700 0.169 0.000 2.537 116 S HA 0.378 4.847 4.470 -0.002 0.000 0.270 116 S C 0.878 175.565 174.600 0.145 0.000 1.142 116 S CA 0.049 58.368 58.200 0.197 0.000 0.870 116 S CB 2.196 65.627 63.200 0.385 0.000 1.112 116 S HN 0.794 nan 8.310 nan 0.000 0.466 117 S N 1.959 117.710 115.700 0.084 0.000 2.522 117 S HA 0.284 4.753 4.470 -0.002 0.000 0.227 117 S C 0.920 175.536 174.600 0.027 0.000 0.986 117 S CA 0.278 58.506 58.200 0.047 0.000 0.929 117 S CB -0.339 62.875 63.200 0.022 0.000 0.769 117 S HN 0.995 nan 8.310 nan 0.000 0.529 118 A N 1.804 124.625 122.820 0.001 0.000 2.351 118 A HA 0.609 4.928 4.320 -0.002 0.000 0.257 118 A C 0.415 178.028 177.584 0.049 0.000 1.087 118 A CA -0.471 51.493 52.037 -0.122 0.000 0.798 118 A CB 0.291 18.965 19.000 -0.544 0.000 1.033 118 A HN 0.316 nan 8.150 nan 0.000 0.488 119 S N 0.017 115.728 115.700 0.020 0.000 2.617 119 S HA 0.475 4.944 4.470 -0.002 0.000 0.283 119 S C 0.512 175.283 174.600 0.286 0.000 1.189 119 S CA -0.155 58.128 58.200 0.139 0.000 1.036 119 S CB 1.319 64.562 63.200 0.072 0.000 1.014 119 S HN 0.988 nan 8.310 nan 0.000 0.522 120 T N 1.315 116.063 114.554 0.323 0.000 2.916 120 T HA 0.283 4.632 4.350 -0.002 0.000 0.303 120 T C -0.460 174.407 174.700 0.279 0.000 1.025 120 T CA -0.124 62.196 62.100 0.367 0.000 1.142 120 T CB -0.035 68.942 68.868 0.182 0.000 0.947 120 T HN 0.580 nan 8.240 nan 0.000 0.544 121 K N 3.343 123.959 120.400 0.359 0.000 2.427 121 K HA 0.672 4.991 4.320 -0.002 0.000 0.252 121 K C 0.098 176.914 176.600 0.360 0.000 0.931 121 K CA -0.530 55.924 56.287 0.280 0.000 0.793 121 K CB 1.570 34.209 32.500 0.232 0.000 1.211 121 K HN 0.774 nan 8.250 nan 0.000 0.426 122 G N 3.468 112.425 108.800 0.262 0.000 2.572 122 G HA2 0.407 4.366 3.960 -0.002 0.000 0.261 122 G HA3 0.407 4.366 3.960 -0.002 0.000 0.261 122 G C -2.357 172.701 174.900 0.262 0.000 1.197 122 G CA -1.328 43.952 45.100 0.300 0.000 0.870 122 G HN 0.586 nan 8.290 nan 0.000 0.548 123 P HA 0.307 nan 4.420 nan 0.000 0.278 123 P C -0.681 176.612 177.300 -0.012 0.000 1.266 123 P CA -0.511 62.643 63.100 0.090 0.000 0.807 123 P CB 1.425 33.068 31.700 -0.095 0.000 1.094 124 S N -0.124 115.521 115.700 -0.092 0.000 2.498 124 S HA 0.402 4.871 4.470 -0.002 0.000 0.317 124 S C -0.364 173.828 174.600 -0.680 0.000 1.090 124 S CA -0.616 57.379 58.200 -0.342 0.000 1.089 124 S CB 0.840 63.913 63.200 -0.211 0.000 0.997 124 S HN 0.167 nan 8.310 nan 0.000 0.470 125 V N 4.757 124.262 119.914 -0.682 0.000 2.313 125 V HA 0.484 4.603 4.120 -0.002 0.000 0.278 125 V C -1.082 174.675 176.094 -0.561 0.000 1.017 125 V CA -0.546 61.428 62.300 -0.543 0.000 0.823 125 V CB -0.185 31.483 31.823 -0.258 0.000 1.010 125 V HN 0.727 nan 8.190 nan 0.000 0.443 126 F N 6.621 126.594 119.950 0.039 0.000 2.450 126 F HA 0.699 5.226 4.527 -0.000 0.000 0.332 126 F C -1.911 173.922 175.800 0.056 0.000 1.093 126 F CA -3.083 54.943 58.000 0.042 0.000 1.003 126 F CB 1.221 40.246 39.000 0.043 0.000 1.151 126 F HN 0.276 nan 8.300 nan 0.000 0.474 127 P HA 0.378 nan 4.420 nan 0.000 0.279 127 P C -1.100 176.306 177.300 0.178 0.000 1.276 127 P CA -0.467 62.743 63.100 0.184 0.000 0.801 127 P CB 1.396 33.188 31.700 0.153 0.000 1.127 128 L N 0.406 121.732 121.223 0.171 0.000 2.318 128 L HA 0.465 4.804 4.340 -0.002 0.000 0.277 128 L C 0.503 177.431 176.870 0.096 0.000 1.008 128 L CA -1.130 53.783 54.840 0.122 0.000 0.846 128 L CB 1.224 43.350 42.059 0.111 0.000 1.220 128 L HN 0.358 nan 8.230 nan 0.000 0.423 129 A N 5.937 128.800 122.820 0.073 0.000 2.507 129 A HA 0.250 4.569 4.320 -0.002 0.000 0.281 129 A C -1.585 176.023 177.584 0.040 0.000 1.154 129 A CA -0.600 51.472 52.037 0.057 0.000 0.828 129 A CB -0.632 18.395 19.000 0.044 0.000 1.069 129 A HN 0.537 nan 8.150 nan 0.000 0.522 130 P HA 0.064 nan 4.420 nan 0.000 0.199 130 P C 1.083 178.397 177.300 0.024 0.000 1.059 130 P CA 0.874 63.990 63.100 0.027 0.000 0.723 130 P CB -0.051 31.669 31.700 0.032 0.000 0.680 131 S N -0.943 114.775 115.700 0.031 0.000 4.141 131 S HA -0.304 4.165 4.470 -0.002 0.000 0.622 131 S C 1.497 176.107 174.600 0.017 0.000 1.894 131 S CA 1.904 60.120 58.200 0.027 0.000 4.238 131 S CB -2.133 61.083 63.200 0.027 0.000 0.205 131 S HN 0.629 nan 8.310 nan 0.000 0.486 132 A N 0.278 123.106 122.820 0.013 0.000 2.197 132 A HA 0.407 4.726 4.320 -0.002 0.000 0.210 132 A C 1.564 179.150 177.584 0.003 0.000 1.180 132 A CA 0.946 52.988 52.037 0.008 0.000 0.846 132 A CB -0.123 18.881 19.000 0.008 0.000 0.884 132 A HN 0.591 nan 8.150 nan 0.000 0.487 133 K N 0.196 120.598 120.400 0.004 0.000 2.458 133 K HA 0.186 4.505 4.320 -0.002 0.000 0.194 133 K C 0.101 176.697 176.600 -0.005 0.000 1.024 133 K CA 0.419 56.706 56.287 -0.001 0.000 1.108 133 K CB 0.228 32.728 32.500 0.001 0.000 0.846 133 K HN 0.278 nan 8.250 nan 0.000 0.518 134 S N 0.451 116.147 115.700 -0.006 0.000 3.031 134 S HA 0.014 4.483 4.470 -0.002 0.000 0.253 134 S C -0.310 174.280 174.600 -0.016 0.000 0.996 134 S CA -0.541 57.650 58.200 -0.014 0.000 1.098 134 S CB 0.957 64.147 63.200 -0.017 0.000 1.042 134 S HN 0.262 nan 8.310 nan 0.000 0.593 135 T N -0.099 114.449 114.554 -0.010 0.000 2.728 135 T HA 0.396 4.745 4.350 -0.002 0.000 0.296 135 T C 0.600 175.293 174.700 -0.012 0.000 0.940 135 T CA -0.406 61.689 62.100 -0.009 0.000 1.013 135 T CB 1.548 70.415 68.868 -0.002 0.000 0.912 135 T HN -0.021 nan 8.240 nan 0.000 0.484 136 S N 2.156 117.846 115.700 -0.015 0.000 2.572 136 S HA 0.449 4.918 4.470 -0.002 0.000 0.228 136 S C 1.834 176.427 174.600 -0.012 0.000 0.963 136 S CA 0.413 58.604 58.200 -0.016 0.000 0.939 136 S CB -1.020 62.166 63.200 -0.023 0.000 0.804 136 S HN 1.366 nan 8.310 nan 0.000 0.480 137 G N 0.631 109.426 108.800 -0.008 0.000 2.812 137 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.219 137 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.219 137 G C 0.879 175.777 174.900 -0.003 0.000 1.275 137 G CA 0.019 45.117 45.100 -0.004 0.000 0.769 137 G HN 1.024 nan 8.290 nan 0.000 0.527 138 G N 0.083 108.879 108.800 -0.007 0.000 3.274 138 G HA2 0.558 4.517 3.960 -0.002 0.000 0.250 138 G HA3 0.558 4.517 3.960 -0.002 0.000 0.250 138 G C 0.338 175.231 174.900 -0.013 0.000 1.024 138 G CA 1.597 46.693 45.100 -0.007 0.000 0.840 138 G HN 1.713 nan 8.290 nan 0.000 0.522 139 T N -2.282 112.259 114.554 -0.021 0.000 2.956 139 T HA 0.756 5.105 4.350 -0.002 0.000 0.312 139 T C -0.996 173.680 174.700 -0.041 0.000 1.151 139 T CA -0.364 61.714 62.100 -0.036 0.000 1.024 139 T CB 2.369 71.210 68.868 -0.046 0.000 1.140 139 T HN 0.840 nan 8.240 nan 0.000 0.473 140 A N 1.205 123.991 122.820 -0.057 0.000 2.520 140 A HA 0.947 5.266 4.320 -0.002 0.000 0.298 140 A C -0.644 176.879 177.584 -0.102 0.000 1.051 140 A CA -0.745 51.257 52.037 -0.059 0.000 0.690 140 A CB 1.442 20.423 19.000 -0.031 0.000 1.281 140 A HN 1.701 nan 8.150 nan 0.000 0.402 141 A N 1.610 124.371 122.820 -0.098 0.000 2.331 141 A HA 0.788 5.107 4.320 -0.002 0.000 0.320 141 A C -0.561 176.960 177.584 -0.106 0.000 1.138 141 A CA -0.461 51.494 52.037 -0.136 0.000 0.790 141 A CB 0.392 19.315 19.000 -0.128 0.000 1.206 141 A HN 1.939 nan 8.150 nan 0.000 0.470 142 L N 0.650 121.782 121.223 -0.152 0.000 2.401 142 L HA 1.040 5.379 4.340 -0.002 0.000 0.266 142 L C 0.089 176.901 176.870 -0.097 0.000 0.991 142 L CA -0.465 54.332 54.840 -0.073 0.000 0.818 142 L CB 1.970 44.014 42.059 -0.024 0.000 1.321 142 L HN 0.741 nan 8.230 nan 0.000 0.413 143 G N -0.176 108.682 108.800 0.097 0.000 3.176 143 G HA2 0.616 4.575 3.960 -0.002 0.000 0.272 143 G HA3 0.616 4.575 3.960 -0.002 0.000 0.272 143 G C -1.690 173.493 174.900 0.473 0.000 1.349 143 G CA -0.721 44.528 45.100 0.249 0.000 0.953 143 G HN 0.728 nan 8.290 nan 0.000 0.559 144 c N 0.305 119.164 118.600 0.432 0.000 2.919 144 c HA 0.462 5.031 4.570 -0.002 0.000 0.337 144 c C -0.364 173.844 174.090 0.196 0.000 1.039 144 c CA -0.800 55.695 56.329 0.275 0.000 1.373 144 c CB -0.560 42.045 42.510 0.159 0.000 1.843 144 c HN 0.748 nan 8.230 nan 0.000 0.493 145 L N 5.227 126.562 121.223 0.187 0.000 2.416 145 L HA 0.486 4.825 4.340 -0.002 0.000 0.272 145 L C 0.063 177.007 176.870 0.122 0.000 1.161 145 L CA 0.764 55.720 54.840 0.192 0.000 0.845 145 L CB 1.068 43.290 42.059 0.271 0.000 1.119 145 L HN 0.448 nan 8.230 nan 0.000 0.464 146 V N 5.694 125.680 119.914 0.119 0.000 2.699 146 V HA 0.252 4.371 4.120 -0.002 0.000 0.311 146 V C 0.632 176.835 176.094 0.182 0.000 1.160 146 V CA -0.631 61.702 62.300 0.054 0.000 1.313 146 V CB -0.302 31.524 31.823 0.006 0.000 1.553 146 V HN 0.738 nan 8.190 nan 0.000 0.630 147 K N 1.453 121.976 120.400 0.206 0.000 2.380 147 K HA 0.060 4.379 4.320 -0.002 0.000 0.267 147 K C -0.063 176.691 176.600 0.258 0.000 0.990 147 K CA 0.179 56.635 56.287 0.281 0.000 0.946 147 K CB 0.261 33.019 32.500 0.430 0.000 0.937 147 K HN 0.527 nan 8.250 nan 0.000 0.491 148 D N 1.453 121.985 120.400 0.220 0.000 3.845 148 D HA -0.250 4.389 4.640 -0.002 0.000 0.227 148 D C -0.928 175.521 176.300 0.248 0.000 1.092 148 D CA 1.350 55.456 54.000 0.177 0.000 1.148 148 D CB -0.983 39.915 40.800 0.165 0.000 0.803 148 D HN 0.515 nan 8.370 nan 0.000 0.395 149 Y N -0.224 120.161 120.300 0.142 0.000 2.638 149 Y HA 0.778 5.327 4.550 -0.002 0.000 0.335 149 Y C -1.812 174.255 175.900 0.279 0.000 1.155 149 Y CA -1.597 56.577 58.100 0.123 0.000 1.046 149 Y CB 1.573 39.968 38.460 -0.109 0.000 1.303 149 Y HN 0.088 nan 8.280 nan 0.000 0.460 150 F N 3.089 123.185 119.950 0.243 0.000 2.690 150 F HA 0.669 5.195 4.527 -0.001 0.000 0.311 150 F C -2.997 173.013 175.800 0.351 0.000 1.111 150 F CA -1.835 56.272 58.000 0.178 0.000 1.003 150 F CB 2.248 41.336 39.000 0.146 0.000 1.283 150 F HN 0.460 nan 8.300 nan 0.000 0.442 151 P HA 0.230 nan 4.420 nan 0.000 0.341 151 P C -0.896 176.156 177.300 -0.414 0.000 1.297 151 P CA -0.095 62.418 63.100 -0.979 0.000 0.761 151 P CB 0.894 31.975 31.700 -1.031 0.000 1.574 152 E N -0.012 119.860 120.200 -0.546 0.000 2.373 152 E HA 0.269 4.618 4.350 -0.002 0.000 0.263 152 E C -1.838 174.698 176.600 -0.107 0.000 1.073 152 E CA -1.187 55.015 56.400 -0.330 0.000 0.894 152 E CB 0.218 29.686 29.700 -0.387 0.000 1.008 152 E HN 0.349 nan 8.360 nan 0.000 0.420 153 P HA 0.449 nan 4.420 nan 0.000 0.346 153 P C -0.976 176.262 177.300 -0.103 0.000 1.263 153 P CA -0.596 62.485 63.100 -0.032 0.000 0.777 153 P CB 1.091 32.781 31.700 -0.016 0.000 1.541 154 V N -0.843 118.976 119.914 -0.159 0.000 2.882 154 V HA 0.351 4.470 4.120 -0.002 0.000 0.295 154 V C -0.799 175.219 176.094 -0.127 0.000 1.273 154 V CA -0.442 61.694 62.300 -0.273 0.000 0.949 154 V CB 1.934 33.371 31.823 -0.644 0.000 1.071 154 V HN 0.806 nan 8.190 nan 0.000 0.432 155 T N 1.381 115.879 114.554 -0.094 0.000 3.250 155 T HA 0.587 4.936 4.350 -0.002 0.000 0.391 155 T C -0.434 174.233 174.700 -0.055 0.000 1.502 155 T CA -0.506 61.564 62.100 -0.050 0.000 1.320 155 T CB 0.609 69.460 68.868 -0.027 0.000 1.102 155 T HN 0.354 nan 8.240 nan 0.000 0.610 156 V N 3.358 123.244 119.914 -0.045 0.000 2.715 156 V HA 0.606 4.725 4.120 -0.002 0.000 0.299 156 V C 0.852 176.937 176.094 -0.014 0.000 1.054 156 V CA -0.241 62.019 62.300 -0.067 0.000 1.077 156 V CB 0.723 32.527 31.823 -0.032 0.000 0.972 156 V HN 1.098 nan 8.190 nan 0.000 0.484 157 S N 2.575 118.226 115.700 -0.083 0.000 2.685 157 S HA 0.781 5.250 4.470 -0.002 0.000 0.282 157 S C -1.808 172.731 174.600 -0.101 0.000 1.159 157 S CA -0.905 57.311 58.200 0.026 0.000 0.833 157 S CB 1.673 64.888 63.200 0.024 0.000 1.151 157 S HN 0.506 nan 8.310 nan 0.000 0.485 158 W N 0.801 122.123 121.300 0.037 0.000 2.739 158 W HA 0.563 5.221 4.660 -0.002 0.000 0.331 158 W C -0.351 176.211 176.519 0.072 0.000 1.049 158 W CA -0.267 57.112 57.345 0.057 0.000 1.234 158 W CB 0.807 30.298 29.460 0.052 0.000 1.404 158 W HN 0.860 nan 8.180 nan 0.000 0.477 159 N N 1.801 120.632 118.700 0.218 0.000 2.725 159 N HA -0.232 4.507 4.740 -0.002 0.000 0.251 159 N C -0.017 175.549 175.510 0.093 0.000 1.031 159 N CA 1.559 54.705 53.050 0.161 0.000 0.720 159 N CB -1.692 36.934 38.487 0.231 0.000 0.930 159 N HN 0.501 nan 8.380 nan 0.000 0.543 160 S N -2.385 113.341 115.700 0.043 0.000 3.631 160 S HA -0.097 4.372 4.470 -0.002 0.000 0.366 160 S C 1.356 175.982 174.600 0.044 0.000 0.993 160 S CA 1.660 59.874 58.200 0.023 0.000 1.167 160 S CB -1.672 61.536 63.200 0.014 0.000 0.909 160 S HN 1.676 nan 8.310 nan 0.000 0.478 161 G N -0.367 108.474 108.800 0.068 0.000 2.166 161 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.260 161 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.260 161 G C 0.869 175.820 174.900 0.085 0.000 0.986 161 G CA 0.965 46.113 45.100 0.080 0.000 0.683 161 G HN 1.741 nan 8.290 nan 0.000 0.527 162 A N -1.071 121.807 122.820 0.097 0.000 1.975 162 A HA 0.544 4.863 4.320 -0.002 0.000 0.215 162 A C 1.301 178.952 177.584 0.112 0.000 1.170 162 A CA 1.473 53.564 52.037 0.091 0.000 0.656 162 A CB 0.113 19.165 19.000 0.086 0.000 0.821 162 A HN 1.288 nan 8.150 nan 0.000 0.449 163 L N 1.789 123.107 121.223 0.159 0.000 2.282 163 L HA 0.379 4.718 4.340 -0.002 0.000 0.287 163 L C 0.960 177.908 176.870 0.130 0.000 1.075 163 L CA 0.832 55.769 54.840 0.162 0.000 0.839 163 L CB 0.594 42.802 42.059 0.248 0.000 1.219 163 L HN 0.371 nan 8.230 nan 0.000 0.434 164 T N -0.718 113.880 114.554 0.074 0.000 3.205 164 T HA 0.169 4.518 4.350 -0.002 0.000 0.238 164 T C 0.800 175.511 174.700 0.018 0.000 0.974 164 T CA 0.119 62.250 62.100 0.052 0.000 1.246 164 T CB -0.362 68.532 68.868 0.043 0.000 1.007 164 T HN 0.419 nan 8.240 nan 0.000 0.414 165 S N 1.531 117.236 115.700 0.009 0.000 2.596 165 S HA 0.409 4.878 4.470 -0.002 0.000 0.298 165 S C 1.506 176.093 174.600 -0.022 0.000 1.255 165 S CA 0.685 58.884 58.200 -0.002 0.000 1.083 165 S CB -0.312 62.887 63.200 -0.002 0.000 0.837 165 S HN 1.185 nan 8.310 nan 0.000 0.499 166 G N 2.172 110.979 108.800 0.011 0.000 2.176 166 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.253 166 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.253 166 G C 0.094 175.020 174.900 0.044 0.000 0.979 166 G CA -0.058 45.052 45.100 0.018 0.000 0.641 166 G HN 0.731 nan 8.290 nan 0.000 0.530 167 V N 1.715 121.649 119.914 0.033 0.000 2.488 167 V HA 0.384 4.503 4.120 -0.002 0.000 0.277 167 V C 0.449 176.635 176.094 0.152 0.000 1.046 167 V CA -0.189 62.107 62.300 -0.007 0.000 0.986 167 V CB 1.084 32.899 31.823 -0.013 0.000 0.989 167 V HN 0.384 nan 8.190 nan 0.000 0.475 168 H N 2.571 121.588 119.070 -0.087 0.000 2.675 168 H HA 0.241 4.796 4.556 -0.002 0.000 0.258 168 H C -0.331 174.975 175.328 -0.037 0.000 1.271 168 H CA -0.586 55.393 56.048 -0.114 0.000 1.462 168 H CB 1.190 30.855 29.762 -0.162 0.000 1.467 168 H HN 0.590 nan 8.280 nan 0.000 0.501 169 T N 3.718 118.310 114.554 0.063 0.000 2.779 169 T HA 0.093 4.442 4.350 -0.002 0.000 0.296 169 T C 0.353 175.081 174.700 0.046 0.000 0.938 169 T CA -0.102 62.090 62.100 0.152 0.000 1.119 169 T CB 0.092 69.052 68.868 0.154 0.000 0.891 169 T HN 0.205 nan 8.240 nan 0.000 0.526 170 F N 4.008 124.033 119.950 0.124 0.000 2.389 170 F HA 0.334 4.860 4.527 -0.001 0.000 0.337 170 F C -1.540 174.325 175.800 0.107 0.000 1.112 170 F CA -2.187 55.879 58.000 0.109 0.000 1.192 170 F CB 0.315 39.382 39.000 0.112 0.000 1.185 170 F HN 0.375 nan 8.300 nan 0.000 0.552 171 P HA 0.131 nan 4.420 nan 0.000 0.269 171 P C -1.003 176.448 177.300 0.251 0.000 1.209 171 P CA -0.252 62.970 63.100 0.204 0.000 0.776 171 P CB 0.496 32.291 31.700 0.158 0.000 0.876 172 A N 2.559 125.533 122.820 0.257 0.000 2.425 172 A HA 0.446 4.765 4.320 -0.002 0.000 0.242 172 A C -0.342 177.383 177.584 0.235 0.000 1.077 172 A CA -0.044 52.182 52.037 0.315 0.000 0.781 172 A CB 0.050 19.320 19.000 0.451 0.000 1.020 172 A HN 0.379 nan 8.150 nan 0.000 0.494 173 V N 2.194 122.198 119.914 0.149 0.000 2.569 173 V HA 0.358 4.477 4.120 -0.002 0.000 0.301 173 V C -0.222 175.759 176.094 -0.189 0.000 1.044 173 V CA -0.538 61.760 62.300 -0.003 0.000 0.874 173 V CB 1.102 32.935 31.823 0.018 0.000 1.002 173 V HN 0.886 nan 8.190 nan 0.000 0.424 174 L N 4.274 125.259 121.223 -0.397 0.000 2.453 174 L HA 0.338 4.677 4.340 -0.002 0.000 0.272 174 L C 0.406 177.123 176.870 -0.255 0.000 1.182 174 L CA 0.768 55.281 54.840 -0.546 0.000 0.858 174 L CB 0.761 42.487 42.059 -0.555 0.000 1.120 174 L HN 0.764 nan 8.230 nan 0.000 0.474 175 Q N 2.140 121.816 119.800 -0.206 0.000 2.195 175 Q HA 0.306 4.645 4.340 -0.002 0.000 0.250 175 Q C 1.018 176.957 176.000 -0.102 0.000 0.988 175 Q CA -0.583 55.151 55.803 -0.115 0.000 0.911 175 Q CB 1.545 30.238 28.738 -0.075 0.000 1.258 175 Q HN 0.731 nan 8.270 nan 0.000 0.475 176 S N 0.181 115.840 115.700 -0.069 0.000 2.442 176 S HA -0.169 4.300 4.470 -0.002 0.000 0.236 176 S C 1.811 176.375 174.600 -0.059 0.000 1.007 176 S CA 1.406 59.571 58.200 -0.058 0.000 0.965 176 S CB -0.216 62.959 63.200 -0.041 0.000 0.773 176 S HN 0.724 nan 8.310 nan 0.000 0.504 177 S N 0.531 116.194 115.700 -0.061 0.000 2.387 177 S HA 0.212 4.681 4.470 -0.002 0.000 0.226 177 S C 1.773 176.320 174.600 -0.088 0.000 1.026 177 S CA 1.112 59.276 58.200 -0.060 0.000 0.972 177 S CB -0.394 62.780 63.200 -0.043 0.000 0.814 177 S HN 0.735 nan 8.310 nan 0.000 0.477 178 G N 0.538 109.271 108.800 -0.111 0.000 2.316 178 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.203 178 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.203 178 G C -0.053 174.759 174.900 -0.146 0.000 0.999 178 G CA -0.118 44.892 45.100 -0.150 0.000 0.649 178 G HN 0.462 nan 8.290 nan 0.000 0.489 179 L N 1.152 122.315 121.223 -0.099 0.000 2.395 179 L HA 0.526 4.865 4.340 -0.002 0.000 0.269 179 L C 0.776 177.587 176.870 -0.098 0.000 1.133 179 L CA -0.958 53.866 54.840 -0.026 0.000 0.812 179 L CB 0.518 42.582 42.059 0.008 0.000 1.125 179 L HN 0.193 nan 8.230 nan 0.000 0.452 180 Y N 1.001 121.125 120.300 -0.293 0.000 2.300 180 Y HA 0.296 4.845 4.550 -0.001 0.000 0.328 180 Y C 0.605 176.240 175.900 -0.441 0.000 1.270 180 Y CA 0.323 58.133 58.100 -0.483 0.000 1.352 180 Y CB 1.660 39.535 38.460 -0.975 0.000 1.286 180 Y HN 0.501 nan 8.280 nan 0.000 0.536 181 S N 2.882 118.589 115.700 0.011 0.000 2.562 181 S HA 0.645 5.114 4.470 -0.002 0.000 0.274 181 S C -1.648 173.112 174.600 0.266 0.000 1.160 181 S CA -0.753 57.569 58.200 0.202 0.000 0.933 181 S CB 0.343 63.621 63.200 0.131 0.000 1.100 181 S HN 0.654 nan 8.310 nan 0.000 0.468 182 L N 2.035 123.460 121.223 0.336 0.000 2.250 182 L HA 1.070 5.409 4.340 -0.002 0.000 0.252 182 L C -1.124 175.874 176.870 0.212 0.000 1.054 182 L CA -0.612 54.391 54.840 0.271 0.000 0.856 182 L CB 2.033 44.275 42.059 0.304 0.000 1.443 182 L HN 0.613 nan 8.230 nan 0.000 0.427 183 S N -0.519 115.314 115.700 0.222 0.000 2.614 183 S HA 0.478 4.947 4.470 -0.002 0.000 0.259 183 S C -0.817 173.976 174.600 0.321 0.000 1.118 183 S CA -0.507 57.814 58.200 0.202 0.000 1.065 183 S CB 0.674 63.925 63.200 0.087 0.000 1.121 183 S HN 0.888 nan 8.310 nan 0.000 0.458 184 S N 2.207 118.122 115.700 0.358 0.000 2.562 184 S HA 0.828 5.297 4.470 -0.002 0.000 0.275 184 S C 0.132 175.019 174.600 0.478 0.000 1.281 184 S CA -0.319 58.164 58.200 0.473 0.000 1.045 184 S CB 0.511 64.032 63.200 0.536 0.000 0.962 184 S HN 1.439 nan 8.310 nan 0.000 0.503 185 V N 1.887 121.974 119.914 0.287 0.000 3.160 185 V HA 0.992 5.111 4.120 -0.002 0.000 0.310 185 V C -0.688 175.181 176.094 -0.375 0.000 1.181 185 V CA -0.760 61.523 62.300 -0.028 0.000 1.047 185 V CB 1.427 33.286 31.823 0.060 0.000 1.068 185 V HN 0.770 nan 8.190 nan 0.000 0.441 186 V N 0.993 120.567 119.914 -0.567 0.000 3.077 186 V HA 0.760 4.879 4.120 -0.002 0.000 0.299 186 V C -0.319 175.518 176.094 -0.428 0.000 1.276 186 V CA 0.515 62.462 62.300 -0.589 0.000 0.993 186 V CB 2.644 33.890 31.823 -0.960 0.000 1.076 186 V HN 1.592 nan 8.190 nan 0.000 0.434 187 T N 3.045 117.407 114.554 -0.319 0.000 2.767 187 T HA 0.810 5.159 4.350 -0.002 0.000 0.284 187 T C -0.788 173.769 174.700 -0.239 0.000 0.973 187 T CA -0.541 61.414 62.100 -0.241 0.000 0.996 187 T CB 1.244 70.003 68.868 -0.182 0.000 0.927 187 T HN 0.725 nan 8.240 nan 0.000 0.456 188 V N 5.139 124.920 119.914 -0.221 0.000 2.709 188 V HA 0.477 4.596 4.120 -0.002 0.000 0.308 188 V C -2.469 173.578 176.094 -0.078 0.000 1.062 188 V CA -2.522 59.665 62.300 -0.187 0.000 0.901 188 V CB 2.198 33.819 31.823 -0.336 0.000 1.003 188 V HN 0.761 nan 8.190 nan 0.000 0.425 189 P HA 0.036 nan 4.420 nan 0.000 0.262 189 P C 1.007 178.317 177.300 0.016 0.000 1.199 189 P CA 0.296 63.394 63.100 -0.003 0.000 0.763 189 P CB 0.556 32.264 31.700 0.015 0.000 0.790 190 S N 2.180 117.884 115.700 0.007 0.000 2.441 190 S HA -0.240 4.229 4.470 -0.002 0.000 0.242 190 S C 1.777 176.396 174.600 0.032 0.000 1.018 190 S CA 1.774 59.984 58.200 0.016 0.000 0.988 190 S CB -1.340 61.864 63.200 0.006 0.000 0.778 190 S HN 0.528 nan 8.310 nan 0.000 0.498 191 S N 2.747 118.465 115.700 0.031 0.000 2.353 191 S HA -0.128 4.341 4.470 -0.002 0.000 0.222 191 S C 1.817 176.445 174.600 0.047 0.000 1.035 191 S CA 1.195 59.415 58.200 0.033 0.000 1.025 191 S CB -1.298 61.919 63.200 0.027 0.000 0.902 191 S HN 0.913 nan 8.310 nan 0.000 0.440 192 S N 0.934 116.676 115.700 0.070 0.000 2.768 192 S HA 0.360 4.829 4.470 -0.002 0.000 0.246 192 S C 1.021 175.699 174.600 0.130 0.000 1.006 192 S CA -0.392 57.861 58.200 0.088 0.000 1.075 192 S CB -0.632 62.632 63.200 0.106 0.000 0.786 192 S HN 0.416 nan 8.310 nan 0.000 0.468 193 L N 0.408 121.698 121.223 0.112 0.000 2.456 193 L HA 0.151 4.490 4.340 -0.002 0.000 0.224 193 L C 2.138 179.061 176.870 0.088 0.000 1.148 193 L CA 1.166 56.085 54.840 0.132 0.000 0.825 193 L CB -0.191 41.922 42.059 0.090 0.000 0.937 193 L HN 0.661 nan 8.230 nan 0.000 0.450 194 G N -2.398 106.430 108.800 0.045 0.000 2.759 194 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.197 194 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.197 194 G C 1.491 176.381 174.900 -0.017 0.000 1.067 194 G CA 0.686 45.795 45.100 0.015 0.000 0.742 194 G HN 0.282 nan 8.290 nan 0.000 0.651 195 T N -1.337 113.209 114.554 -0.013 0.000 2.759 195 T HA -0.039 4.310 4.350 -0.002 0.000 0.269 195 T C 1.070 175.726 174.700 -0.073 0.000 1.042 195 T CA 1.234 63.318 62.100 -0.027 0.000 1.140 195 T CB -0.024 68.841 68.868 -0.005 0.000 0.864 195 T HN 0.128 nan 8.240 nan 0.000 0.455 196 Q N 2.299 122.016 119.800 -0.140 0.000 2.331 196 Q HA 0.356 4.695 4.340 -0.002 0.000 0.267 196 Q C -0.921 174.731 176.000 -0.580 0.000 1.006 196 Q CA -0.297 55.317 55.803 -0.316 0.000 0.818 196 Q CB 2.074 30.627 28.738 -0.308 0.000 1.276 196 Q HN 0.632 nan 8.270 nan 0.000 0.450 197 T N 0.949 115.232 114.554 -0.451 0.000 2.856 197 T HA 0.494 4.843 4.350 -0.002 0.000 0.292 197 T C -0.348 174.086 174.700 -0.444 0.000 0.980 197 T CA -0.290 61.603 62.100 -0.345 0.000 1.091 197 T CB 0.342 69.129 68.868 -0.134 0.000 0.936 197 T HN 0.260 nan 8.240 nan 0.000 0.503 198 Y N 2.361 122.737 120.300 0.127 0.000 2.345 198 Y HA 0.546 5.095 4.550 -0.002 0.000 0.331 198 Y C -0.141 175.885 175.900 0.210 0.000 0.959 198 Y CA -1.914 56.319 58.100 0.222 0.000 1.204 198 Y CB 0.627 39.258 38.460 0.285 0.000 1.135 198 Y HN 0.604 nan 8.280 nan 0.000 0.477 199 I N 2.361 123.098 120.570 0.277 0.000 2.406 199 I HA 0.488 4.657 4.170 -0.002 0.000 0.290 199 I C -0.255 175.681 176.117 -0.302 0.000 0.999 199 I CA -1.154 60.147 61.300 0.002 0.000 1.124 199 I CB 1.184 39.171 38.000 -0.023 0.000 1.289 199 I HN 0.589 nan 8.210 nan 0.000 0.441 200 c N 3.018 121.189 118.600 -0.715 0.000 2.303 200 c HA 0.560 5.129 4.570 -0.002 0.000 0.341 200 c C 0.051 173.801 174.090 -0.566 0.000 1.244 200 c CA -0.669 54.940 56.329 -1.201 0.000 1.765 200 c CB -0.994 40.583 42.510 -1.555 0.000 2.379 200 c HN 0.822 nan 8.230 nan 0.000 0.530 201 N N 3.375 121.809 118.700 -0.444 0.000 2.868 201 N HA 0.368 5.107 4.740 -0.002 0.000 0.252 201 N C -0.082 175.305 175.510 -0.203 0.000 1.130 201 N CA -0.272 52.635 53.050 -0.239 0.000 1.026 201 N CB 0.720 39.118 38.487 -0.149 0.000 1.335 201 N HN 0.679 nan 8.380 nan 0.000 0.516 202 V N 1.234 121.027 119.914 -0.201 0.000 2.924 202 V HA 0.212 4.331 4.120 -0.002 0.000 0.305 202 V C 0.472 176.496 176.094 -0.116 0.000 1.073 202 V CA -0.292 61.911 62.300 -0.161 0.000 1.098 202 V CB 0.912 32.634 31.823 -0.169 0.000 1.000 202 V HN 0.624 nan 8.190 nan 0.000 0.484 203 N N 1.383 120.023 118.700 -0.100 0.000 2.664 203 N HA 0.146 4.885 4.740 -0.002 0.000 0.268 203 N C -1.217 174.273 175.510 -0.033 0.000 1.222 203 N CA -0.488 52.525 53.050 -0.062 0.000 0.805 203 N CB 0.632 39.087 38.487 -0.053 0.000 1.399 203 N HN 0.761 nan 8.380 nan 0.000 0.547 204 H N 3.385 122.362 119.070 -0.154 0.000 2.788 204 H HA 0.365 4.920 4.556 -0.002 0.000 0.254 204 H C 0.937 176.205 175.328 -0.099 0.000 1.541 204 H CA -0.066 55.883 56.048 -0.165 0.000 1.295 204 H CB 0.436 30.082 29.762 -0.195 0.000 1.592 204 H HN 0.420 nan 8.280 nan 0.000 0.545 205 K N 2.892 123.268 120.400 -0.040 0.000 2.074 205 K HA -0.088 4.231 4.320 -0.002 0.000 0.209 205 K C -0.977 175.504 176.600 -0.198 0.000 1.048 205 K CA 1.327 57.555 56.287 -0.099 0.000 0.926 205 K CB -0.683 31.787 32.500 -0.050 0.000 0.713 205 K HN 0.476 nan 8.250 nan 0.000 0.444 206 P HA -0.036 nan 4.420 nan 0.000 0.259 206 P C 0.202 177.238 177.300 -0.440 0.000 1.307 206 P CA 0.910 63.842 63.100 -0.280 0.000 0.768 206 P CB 0.000 31.623 31.700 -0.129 0.000 1.199 207 S N -2.773 112.584 115.700 -0.571 0.000 2.800 207 S HA 0.101 4.570 4.470 -0.002 0.000 0.266 207 S C 1.040 175.514 174.600 -0.210 0.000 1.029 207 S CA 0.090 58.062 58.200 -0.381 0.000 1.302 207 S CB -0.997 61.934 63.200 -0.448 0.000 1.212 207 S HN 0.130 nan 8.310 nan 0.000 0.683 208 N N 0.417 119.003 118.700 -0.191 0.000 2.951 208 N HA -0.186 4.553 4.740 -0.002 0.000 0.218 208 N C -0.647 174.812 175.510 -0.085 0.000 0.858 208 N CA 1.386 54.370 53.050 -0.110 0.000 1.050 208 N CB -2.045 36.397 38.487 -0.076 0.000 1.012 208 N HN 0.549 nan 8.380 nan 0.000 0.611 209 T N 1.560 116.062 114.554 -0.088 0.000 2.891 209 T HA 0.022 4.371 4.350 -0.002 0.000 0.296 209 T C 0.785 175.458 174.700 -0.044 0.000 1.025 209 T CA 0.763 62.835 62.100 -0.046 0.000 1.149 209 T CB 0.635 69.499 68.868 -0.007 0.000 1.007 209 T HN 0.206 nan 8.240 nan 0.000 0.528 210 K N 2.088 122.461 120.400 -0.046 0.000 3.320 210 K HA 0.284 4.603 4.320 -0.002 0.000 0.194 210 K C -0.396 176.167 176.600 -0.061 0.000 1.085 210 K CA -0.299 55.957 56.287 -0.052 0.000 0.901 210 K CB 0.873 33.345 32.500 -0.046 0.000 0.765 210 K HN 0.360 nan 8.250 nan 0.000 0.480 211 V N 1.472 121.344 119.914 -0.070 0.000 2.843 211 V HA -0.122 3.997 4.120 -0.002 0.000 0.305 211 V C 0.072 176.104 176.094 -0.102 0.000 1.120 211 V CA 0.901 63.151 62.300 -0.084 0.000 1.254 211 V CB 0.481 32.244 31.823 -0.099 0.000 0.901 211 V HN 0.413 nan 8.190 nan 0.000 0.503 212 D N 2.347 122.690 120.400 -0.095 0.000 2.552 212 D HA 0.288 4.927 4.640 -0.002 0.000 0.285 212 D C -0.301 175.940 176.300 -0.098 0.000 1.206 212 D CA -0.517 53.418 54.000 -0.108 0.000 0.826 212 D CB 0.536 41.286 40.800 -0.082 0.000 1.179 212 D HN 0.439 nan 8.370 nan 0.000 0.508 213 K N 1.155 121.485 120.400 -0.116 0.000 2.270 213 K HA 0.276 4.595 4.320 -0.002 0.000 0.276 213 K C -0.355 176.201 176.600 -0.073 0.000 1.023 213 K CA -0.318 55.919 56.287 -0.083 0.000 0.955 213 K CB 0.706 33.156 32.500 -0.084 0.000 0.975 213 K HN 0.009 nan 8.250 nan 0.000 0.471 214 K N 2.281 122.672 120.400 -0.015 0.000 2.159 214 K HA 0.579 4.899 4.320 -0.002 0.000 0.266 214 K C -1.369 175.280 176.600 0.081 0.000 0.975 214 K CA -0.749 55.555 56.287 0.029 0.000 0.865 214 K CB 1.339 33.858 32.500 0.031 0.000 1.087 214 K HN 0.686 nan 8.250 nan 0.000 0.446 215 A N 4.318 127.233 122.820 0.158 0.000 2.271 215 A HA 0.401 4.720 4.320 -0.002 0.000 0.317 215 A C -0.933 176.766 177.584 0.192 0.000 1.245 215 A CA -0.572 51.582 52.037 0.195 0.000 0.857 215 A CB 0.737 19.911 19.000 0.290 0.000 1.175 215 A HN 0.746 nan 8.150 nan 0.000 0.512 216 E N 2.563 122.845 120.200 0.136 0.000 2.317 216 E HA 0.382 4.731 4.350 -0.002 0.000 0.270 216 E C -2.666 173.990 176.600 0.093 0.000 0.885 216 E CA -1.883 54.584 56.400 0.112 0.000 0.760 216 E CB 2.168 31.914 29.700 0.077 0.000 1.227 216 E HN 0.463 nan 8.360 nan 0.000 0.434 217 P HA 0.007 nan 4.420 nan 0.000 0.259 217 P C -0.328 177.002 177.300 0.049 0.000 1.635 217 P CA 0.298 63.437 63.100 0.064 0.000 1.199 217 P CB 0.012 31.748 31.700 0.059 0.000 1.850 218 K N 0.433 120.862 120.400 0.050 0.000 2.020 218 K HA -0.286 4.033 4.320 -0.002 0.000 0.142 218 K C 0.927 177.547 176.600 0.035 0.000 1.458 218 K CA 1.431 57.742 56.287 0.040 0.000 0.544 218 K CB -2.102 30.417 32.500 0.031 0.000 0.566 218 K HN 0.403 nan 8.250 nan 0.000 0.927 219 S N -1.884 113.833 115.700 0.027 0.000 4.193 219 S HA 0.137 4.606 4.470 -0.002 0.000 0.211 219 S C -1.078 173.533 174.600 0.018 0.000 1.162 219 S CA 0.325 58.538 58.200 0.023 0.000 1.039 219 S CB 0.610 63.823 63.200 0.022 0.000 1.371 219 S HN 0.712 nan 8.310 nan 0.000 0.550 220 C N 2.507 121.816 119.300 0.016 0.000 2.039 220 C HA 0.332 4.791 4.460 -0.002 0.000 0.250 220 C C 0.059 175.056 174.990 0.011 0.000 0.845 220 C CA 0.853 59.878 59.018 0.013 0.000 3.028 220 C CB -2.538 25.210 27.740 0.013 0.000 1.739 220 C HN 1.021 nan 8.230 nan 0.000 0.311 221 D N 0.000 120.406 120.400 0.010 0.000 6.856 221 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 221 D CA 0.000 nan 54.000 nan 0.000 0.868 221 D CB 0.000 nan 40.800 nan 0.000 0.688 221 D HN 0.000 nan 8.370 nan 0.000 0.683