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 1fm8_1_A DATA FIRST_RESID 4 DATA SEQUENCE SITAITVENL EYPAVVTSPV TGKSYFLGGA GERGLTIEGN FIKFTAIGVY DATA SEQUENCE LEDIAVASLA AKWKGKSSEE LLETLDFYRD IISGPFEKLI RGSKIRELSG DATA SEQUENCE PEYSRKVMEN CVAHLKSVGT YGDAEAEAMQ KFAEAFKPVN FPPGASVFYR DATA SEQUENCE QSPDGILGLS FSPDTSIPEK EAALIENKAV SSAVLETMIG EHAVSPDLKR DATA SEQUENCE CLAARLPALL NE 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.596 174.600 -0.006 0.000 1.055 4 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 4 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 5 I N 3.896 124.465 120.570 -0.001 0.000 2.352 5 I HA 0.600 4.768 4.170 -0.003 0.000 0.290 5 I C 0.504 176.653 176.117 0.054 0.000 1.036 5 I CA 0.604 61.917 61.300 0.021 0.000 1.336 5 I CB 1.088 39.103 38.000 0.026 0.000 1.407 5 I HN 0.568 nan 8.210 nan 0.000 0.497 6 T N 4.425 119.012 114.554 0.055 0.000 2.897 6 T HA 0.893 5.241 4.350 -0.003 0.000 0.278 6 T C 0.159 174.911 174.700 0.087 0.000 0.981 6 T CA -0.469 61.669 62.100 0.064 0.000 0.973 6 T CB 1.228 70.124 68.868 0.047 0.000 1.092 6 T HN 0.794 nan 8.240 nan 0.000 0.543 7 A N 0.315 123.191 122.820 0.093 0.000 2.248 7 A HA 0.836 5.154 4.320 -0.003 0.000 0.316 7 A C -0.333 177.315 177.584 0.105 0.000 1.101 7 A CA -1.106 51.004 52.037 0.122 0.000 0.875 7 A CB 0.204 19.281 19.000 0.128 0.000 1.207 7 A HN 0.875 nan 8.150 nan 0.000 0.504 8 I N -0.412 120.245 120.570 0.144 0.000 2.656 8 I HA 0.332 4.500 4.170 -0.003 0.000 0.292 8 I C -0.812 175.425 176.117 0.199 0.000 1.144 8 I CA -0.315 61.059 61.300 0.124 0.000 1.038 8 I CB 2.759 40.793 38.000 0.058 0.000 1.244 8 I HN 0.533 nan 8.210 nan 0.000 0.420 9 T N 4.827 119.468 114.554 0.146 0.000 2.797 9 T HA 0.606 4.954 4.350 -0.003 0.000 0.279 9 T C -0.537 174.249 174.700 0.144 0.000 0.991 9 T CA -0.538 61.656 62.100 0.156 0.000 0.979 9 T CB 1.974 70.900 68.868 0.096 0.000 0.943 9 T HN 0.224 nan 8.240 nan 0.000 0.444 10 V N 3.709 123.734 119.914 0.186 0.000 2.447 10 V HA 0.358 4.476 4.120 -0.003 0.000 0.292 10 V C 0.000 176.167 176.094 0.122 0.000 1.021 10 V CA -0.934 61.454 62.300 0.147 0.000 0.850 10 V CB 1.341 33.268 31.823 0.174 0.000 1.005 10 V HN 0.957 nan 8.190 nan 0.000 0.426 11 E N 4.396 124.645 120.200 0.083 0.000 2.328 11 E HA -0.257 4.091 4.350 -0.003 0.000 0.233 11 E C 0.654 177.283 176.600 0.048 0.000 1.219 11 E CA 0.870 57.304 56.400 0.058 0.000 0.717 11 E CB -1.144 28.588 29.700 0.053 0.000 1.210 11 E HN 0.960 nan 8.360 nan 0.000 0.381 12 N N -2.079 116.652 118.700 0.051 0.000 2.878 12 N HA -0.228 4.510 4.740 -0.003 0.000 0.247 12 N C -0.202 175.326 175.510 0.030 0.000 1.021 12 N CA 1.266 54.338 53.050 0.036 0.000 0.873 12 N CB -1.152 37.348 38.487 0.022 0.000 1.128 12 N HN 0.335 nan 8.380 nan 0.000 0.571 13 L N 1.272 122.524 121.223 0.049 0.000 2.280 13 L HA 0.340 4.678 4.340 -0.003 0.000 0.287 13 L C 0.734 177.609 176.870 0.009 0.000 1.023 13 L CA -0.243 54.600 54.840 0.004 0.000 0.819 13 L CB 1.676 43.753 42.059 0.030 0.000 1.212 13 L HN 0.029 nan 8.230 nan 0.000 0.420 14 E N 2.516 122.677 120.200 -0.066 0.000 2.266 14 E HA 0.296 4.644 4.350 -0.003 0.000 0.277 14 E C -1.643 174.865 176.600 -0.152 0.000 1.018 14 E CA -0.652 55.746 56.400 -0.004 0.000 0.840 14 E CB 1.170 30.885 29.700 0.025 0.000 1.082 14 E HN 0.362 nan 8.360 nan 0.000 0.395 15 Y N 3.658 124.024 120.300 0.111 0.000 2.376 15 Y HA 0.288 4.837 4.550 -0.003 0.000 0.326 15 Y C -2.153 173.873 175.900 0.210 0.000 0.970 15 Y CA -2.342 55.871 58.100 0.189 0.000 1.248 15 Y CB 1.454 39.997 38.460 0.138 0.000 1.117 15 Y HN 0.447 nan 8.280 nan 0.000 0.476 16 P HA -0.025 nan 4.420 nan 0.000 0.266 16 P C 0.323 177.839 177.300 0.360 0.000 1.193 16 P CA 0.413 63.677 63.100 0.273 0.000 0.770 16 P CB 1.071 32.895 31.700 0.206 0.000 0.836 17 A N 2.519 125.491 122.820 0.253 0.000 1.972 17 A HA 0.022 4.340 4.320 -0.003 0.000 0.219 17 A C 0.779 178.566 177.584 0.339 0.000 1.169 17 A CA 1.630 53.813 52.037 0.243 0.000 0.635 17 A CB -0.330 18.767 19.000 0.163 0.000 0.810 17 A HN 0.424 nan 8.150 nan 0.000 0.446 18 V N -2.124 117.982 119.914 0.322 0.000 3.114 18 V HA 0.670 4.788 4.120 -0.003 0.000 0.308 18 V C -0.782 175.455 176.094 0.238 0.000 1.168 18 V CA -0.336 62.158 62.300 0.323 0.000 1.015 18 V CB 1.842 33.799 31.823 0.224 0.000 1.050 18 V HN 0.280 nan 8.190 nan 0.000 0.433 19 V N 1.709 121.743 119.914 0.200 0.000 3.242 19 V HA 0.790 4.908 4.120 -0.003 0.000 0.298 19 V C -1.152 175.036 176.094 0.156 0.000 1.352 19 V CA -0.031 62.321 62.300 0.086 0.000 1.052 19 V CB 2.996 34.744 31.823 -0.124 0.000 1.101 19 V HN 0.976 nan 8.190 nan 0.000 0.446 20 T N 2.710 117.323 114.554 0.098 0.000 2.881 20 T HA 0.473 4.820 4.350 -0.003 0.000 0.290 20 T C -0.866 173.881 174.700 0.079 0.000 1.000 20 T CA -0.194 61.982 62.100 0.128 0.000 0.978 20 T CB 1.490 70.397 68.868 0.064 0.000 0.997 20 T HN 0.857 nan 8.240 nan 0.000 0.443 21 S N 2.676 118.470 115.700 0.156 0.000 2.525 21 S HA 0.405 4.873 4.470 -0.003 0.000 0.278 21 S C -1.688 172.916 174.600 0.006 0.000 1.234 21 S CA -1.746 56.478 58.200 0.040 0.000 1.058 21 S CB 0.891 64.146 63.200 0.091 0.000 0.983 21 S HN 0.366 nan 8.310 nan 0.000 0.495 22 P HA 0.013 nan 4.420 nan 0.000 0.222 22 P C 1.380 178.656 177.300 -0.040 0.000 1.153 22 P CA 0.197 63.267 63.100 -0.049 0.000 0.798 22 P CB 0.119 31.772 31.700 -0.080 0.000 0.796 23 V N -0.110 119.774 119.914 -0.050 0.000 2.488 23 V HA -0.132 3.986 4.120 -0.003 0.000 0.246 23 V C 1.979 178.073 176.094 -0.001 0.000 1.046 23 V CA 2.851 65.128 62.300 -0.037 0.000 1.053 23 V CB -1.000 30.786 31.823 -0.062 0.000 0.679 23 V HN 0.259 nan 8.190 nan 0.000 0.458 24 T N -4.294 110.278 114.554 0.031 0.000 3.038 24 T HA 0.352 4.699 4.350 -0.003 0.000 0.244 24 T C 1.639 176.361 174.700 0.037 0.000 1.016 24 T CA 0.994 63.126 62.100 0.053 0.000 1.098 24 T CB 0.557 69.495 68.868 0.117 0.000 0.954 24 T HN 1.289 nan 8.240 nan 0.000 0.469 25 G N 1.777 110.602 108.800 0.043 0.000 2.157 25 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.248 25 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.248 25 G C -0.045 174.855 174.900 0.000 0.000 0.979 25 G CA 0.229 45.341 45.100 0.020 0.000 0.650 25 G HN 0.711 nan 8.290 nan 0.000 0.529 26 K N 0.269 120.660 120.400 -0.014 0.000 2.148 26 K HA 0.716 5.034 4.320 -0.003 0.000 0.239 26 K C 0.528 177.004 176.600 -0.206 0.000 1.018 26 K CA 0.035 56.227 56.287 -0.160 0.000 0.923 26 K CB 1.234 33.547 32.500 -0.312 0.000 1.117 26 K HN 0.476 nan 8.250 nan 0.000 0.477 27 S N 0.094 115.594 115.700 -0.334 0.000 2.542 27 S HA 0.606 5.074 4.470 -0.003 0.000 0.293 27 S C -1.356 173.040 174.600 -0.340 0.000 1.089 27 S CA -0.842 57.264 58.200 -0.157 0.000 0.961 27 S CB 0.571 63.764 63.200 -0.012 0.000 1.062 27 S HN 0.448 nan 8.310 nan 0.000 0.483 28 Y N 0.991 121.349 120.300 0.097 0.000 2.545 28 Y HA 0.698 5.246 4.550 -0.004 0.000 0.348 28 Y C -0.389 175.675 175.900 0.274 0.000 1.002 28 Y CA -1.711 56.463 58.100 0.123 0.000 1.039 28 Y CB 1.202 39.712 38.460 0.083 0.000 1.271 28 Y HN 0.834 nan 8.280 nan 0.000 0.467 29 F N 0.419 120.597 119.950 0.378 0.000 2.480 29 F HA 0.693 5.218 4.527 -0.003 0.000 0.329 29 F C -0.894 175.034 175.800 0.214 0.000 1.091 29 F CA -1.706 56.466 58.000 0.287 0.000 0.972 29 F CB 0.837 39.910 39.000 0.122 0.000 1.150 29 F HN 0.332 nan 8.300 nan 0.000 0.467 30 L N 4.093 125.419 121.223 0.171 0.000 2.530 30 L HA 0.371 4.709 4.340 -0.003 0.000 0.273 30 L C 1.003 177.817 176.870 -0.093 0.000 1.141 30 L CA 0.637 55.234 54.840 -0.405 0.000 0.905 30 L CB 0.533 42.419 42.059 -0.287 0.000 1.202 30 L HN 0.983 nan 8.230 nan 0.000 0.473 31 G N 3.183 111.836 108.800 -0.245 0.000 2.603 31 G HA2 0.473 4.431 3.960 -0.003 0.000 0.214 31 G HA3 0.473 4.431 3.960 -0.003 0.000 0.214 31 G C 0.493 175.365 174.900 -0.047 0.000 1.140 31 G CA 0.534 45.613 45.100 -0.035 0.000 0.800 31 G HN 1.073 nan 8.290 nan 0.000 0.533 32 G N -1.973 106.729 108.800 -0.164 0.000 2.338 32 G HA2 0.665 4.623 3.960 -0.003 0.000 0.295 32 G HA3 0.665 4.623 3.960 -0.003 0.000 0.295 32 G C -1.615 173.133 174.900 -0.253 0.000 1.461 32 G CA 0.182 45.198 45.100 -0.141 0.000 0.817 32 G HN 1.019 nan 8.290 nan 0.000 0.556 33 A N -1.467 121.215 122.820 -0.230 0.000 2.602 33 A HA 1.146 5.464 4.320 -0.003 0.000 0.290 33 A C 0.133 177.599 177.584 -0.197 0.000 1.114 33 A CA 0.313 52.144 52.037 -0.344 0.000 0.683 33 A CB 1.526 20.233 19.000 -0.488 0.000 1.281 33 A HN 2.621 nan 8.150 nan 0.000 0.416 34 G N -0.674 108.018 108.800 -0.180 0.000 2.428 34 G HA2 0.604 4.562 3.960 -0.003 0.000 0.305 34 G HA3 0.604 4.562 3.960 -0.003 0.000 0.305 34 G C -1.668 173.226 174.900 -0.010 0.000 1.260 34 G CA 0.138 45.195 45.100 -0.072 0.000 0.853 34 G HN 1.364 nan 8.290 nan 0.000 0.480 35 E N -0.611 119.620 120.200 0.051 0.000 2.390 35 E HA 0.804 5.152 4.350 -0.003 0.000 0.277 35 E C -1.230 175.505 176.600 0.225 0.000 0.939 35 E CA -1.067 55.420 56.400 0.144 0.000 0.769 35 E CB 2.756 32.573 29.700 0.194 0.000 1.251 35 E HN 0.323 nan 8.360 nan 0.000 0.450 36 R N -0.038 120.620 120.500 0.262 0.000 2.939 36 R HA 0.913 5.250 4.340 -0.003 0.000 0.254 36 R C -0.303 176.199 176.300 0.337 0.000 1.123 36 R CA 0.062 56.347 56.100 0.308 0.000 1.020 36 R CB 1.834 32.241 30.300 0.178 0.000 1.206 36 R HN 0.894 nan 8.270 nan 0.000 0.491 37 G N -0.572 108.407 108.800 0.298 0.000 2.360 37 G HA2 0.265 4.223 3.960 -0.003 0.000 0.276 37 G HA3 0.265 4.223 3.960 -0.003 0.000 0.276 37 G C -1.976 173.001 174.900 0.128 0.000 1.256 37 G CA -0.821 44.374 45.100 0.158 0.000 0.890 37 G HN 0.331 nan 8.290 nan 0.000 0.486 38 L N 0.255 121.514 121.223 0.061 0.000 2.381 38 L HA 0.630 4.968 4.340 -0.003 0.000 0.268 38 L C -0.202 176.729 176.870 0.101 0.000 0.997 38 L CA -0.775 54.106 54.840 0.067 0.000 0.818 38 L CB 2.554 44.608 42.059 -0.010 0.000 1.310 38 L HN 0.478 nan 8.230 nan 0.000 0.416 39 T N 4.215 118.860 114.554 0.153 0.000 2.738 39 T HA 0.498 4.846 4.350 -0.003 0.000 0.298 39 T C -0.193 174.560 174.700 0.088 0.000 0.962 39 T CA -0.203 61.996 62.100 0.165 0.000 0.972 39 T CB 0.074 69.046 68.868 0.174 0.000 0.928 39 T HN 0.150 nan 8.240 nan 0.000 0.474 40 I N 3.712 124.326 120.570 0.073 0.000 2.389 40 I HA 0.321 4.489 4.170 -0.003 0.000 0.288 40 I C 0.529 176.672 176.117 0.044 0.000 0.999 40 I CA -0.712 60.618 61.300 0.050 0.000 1.129 40 I CB 1.204 39.233 38.000 0.049 0.000 1.288 40 I HN 0.636 nan 8.210 nan 0.000 0.444 41 E N 4.765 124.986 120.200 0.035 0.000 2.297 41 E HA -0.254 4.094 4.350 -0.003 0.000 0.228 41 E C 1.220 177.841 176.600 0.035 0.000 1.213 41 E CA 0.936 57.353 56.400 0.029 0.000 0.712 41 E CB -1.384 28.330 29.700 0.024 0.000 1.202 41 E HN 1.175 nan 8.360 nan 0.000 0.376 42 G N -0.121 108.705 108.800 0.043 0.000 2.220 42 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.269 42 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.269 42 G C 0.194 175.136 174.900 0.071 0.000 0.977 42 G CA 0.523 45.653 45.100 0.049 0.000 0.634 42 G HN 0.391 nan 8.290 nan 0.000 0.539 43 N N -0.013 118.733 118.700 0.076 0.000 2.438 43 N HA 0.451 5.189 4.740 -0.003 0.000 0.282 43 N C -0.937 174.663 175.510 0.149 0.000 1.037 43 N CA -0.439 52.668 53.050 0.095 0.000 0.942 43 N CB 1.170 39.690 38.487 0.054 0.000 1.136 43 N HN 0.118 nan 8.380 nan 0.000 0.481 44 F N 4.087 124.051 119.950 0.024 0.000 2.444 44 F HA 0.300 4.825 4.527 -0.003 0.000 0.360 44 F C -0.353 175.473 175.800 0.042 0.000 1.106 44 F CA -0.759 57.262 58.000 0.036 0.000 1.170 44 F CB 0.279 39.294 39.000 0.025 0.000 1.113 44 F HN 0.285 nan 8.300 nan 0.000 0.521 45 I N 7.064 127.348 120.570 -0.476 0.000 2.328 45 I HA 0.218 4.386 4.170 -0.003 0.000 0.287 45 I C 0.004 175.716 176.117 -0.676 0.000 1.012 45 I CA -0.720 60.322 61.300 -0.429 0.000 1.195 45 I CB 1.024 38.969 38.000 -0.091 0.000 1.350 45 I HN 0.502 nan 8.210 nan 0.000 0.464 46 K N 5.186 125.160 120.400 -0.710 0.000 2.368 46 K HA 0.228 4.546 4.320 -0.003 0.000 0.282 46 K C -0.049 176.317 176.600 -0.391 0.000 1.035 46 K CA 0.272 56.265 56.287 -0.490 0.000 0.973 46 K CB 1.161 33.513 32.500 -0.246 0.000 0.957 46 K HN 0.385 nan 8.250 nan 0.000 0.474 47 F N -0.140 119.735 119.950 -0.126 0.000 2.699 47 F HA 0.009 4.533 4.527 -0.004 0.000 0.295 47 F C 0.954 176.760 175.800 0.010 0.000 1.052 47 F CA -0.072 57.904 58.000 -0.040 0.000 1.239 47 F CB 0.998 39.989 39.000 -0.016 0.000 1.018 47 F HN 0.544 nan 8.300 nan 0.000 0.627 48 T N -1.482 113.196 114.554 0.206 0.000 2.843 48 T HA 0.830 5.178 4.350 -0.003 0.000 0.302 48 T C -0.955 173.833 174.700 0.146 0.000 1.232 48 T CA -0.758 61.433 62.100 0.152 0.000 1.009 48 T CB 1.846 70.820 68.868 0.176 0.000 1.254 48 T HN 0.104 nan 8.240 nan 0.000 0.504 49 A N 1.416 124.321 122.820 0.140 0.000 2.340 49 A HA 0.888 5.206 4.320 -0.003 0.000 0.331 49 A C -0.643 177.043 177.584 0.170 0.000 1.140 49 A CA -1.025 51.113 52.037 0.168 0.000 0.801 49 A CB 0.659 19.813 19.000 0.256 0.000 1.234 49 A HN 0.908 nan 8.150 nan 0.000 0.469 50 I N 1.159 121.757 120.570 0.047 0.000 2.533 50 I HA 0.542 4.710 4.170 -0.003 0.000 0.290 50 I C 0.302 176.227 176.117 -0.320 0.000 1.056 50 I CA -0.513 60.781 61.300 -0.010 0.000 1.057 50 I CB 2.539 40.549 38.000 0.017 0.000 1.240 50 I HN 0.759 nan 8.210 nan 0.000 0.423 51 G N 5.073 113.705 108.800 -0.279 0.000 2.530 51 G HA2 0.619 4.577 3.960 -0.003 0.000 0.316 51 G HA3 0.619 4.577 3.960 -0.003 0.000 0.316 51 G C -1.233 173.619 174.900 -0.080 0.000 1.298 51 G CA -0.376 44.430 45.100 -0.489 0.000 0.948 51 G HN 0.295 nan 8.290 nan 0.000 0.486 52 V N 2.975 122.773 119.914 -0.193 0.000 2.334 52 V HA 0.358 4.476 4.120 -0.003 0.000 0.281 52 V C -0.932 175.049 176.094 -0.189 0.000 1.016 52 V CA -0.757 61.497 62.300 -0.076 0.000 0.832 52 V CB 0.350 32.129 31.823 -0.073 0.000 0.999 52 V HN 0.635 nan 8.190 nan 0.000 0.439 53 Y N 4.681 124.952 120.300 -0.047 0.000 2.387 53 Y HA 0.680 5.229 4.550 -0.003 0.000 0.330 53 Y C 0.166 175.976 175.900 -0.150 0.000 1.133 53 Y CA -0.752 57.285 58.100 -0.106 0.000 1.152 53 Y CB 1.548 39.984 38.460 -0.041 0.000 1.215 53 Y HN 0.408 nan 8.280 nan 0.000 0.466 54 L N 2.003 123.030 121.223 -0.326 0.000 2.346 54 L HA 0.414 4.752 4.340 -0.003 0.000 0.274 54 L C -0.028 176.682 176.870 -0.267 0.000 1.007 54 L CA -1.036 53.571 54.840 -0.388 0.000 0.818 54 L CB 1.876 43.443 42.059 -0.820 0.000 1.284 54 L HN 0.597 nan 8.230 nan 0.000 0.424 55 E N 1.104 121.305 120.200 0.002 0.000 2.415 55 E HA -0.090 4.258 4.350 -0.003 0.000 0.262 55 E C 0.147 176.733 176.600 -0.025 0.000 1.038 55 E CA -0.259 56.082 56.400 -0.098 0.000 0.921 55 E CB 1.055 30.743 29.700 -0.020 0.000 0.950 55 E HN 0.657 nan 8.360 nan 0.000 0.438 56 D N 3.540 123.957 120.400 0.030 0.000 2.158 56 D HA -0.260 4.378 4.640 -0.003 0.000 0.197 56 D C 1.673 178.026 176.300 0.089 0.000 0.995 56 D CA 1.549 55.650 54.000 0.168 0.000 0.846 56 D CB -0.644 40.199 40.800 0.073 0.000 0.941 56 D HN 0.616 nan 8.370 nan 0.000 0.456 57 I N -3.160 117.424 120.570 0.022 0.000 3.334 57 I HA 0.223 4.391 4.170 -0.003 0.000 0.282 57 I C 1.975 178.071 176.117 -0.036 0.000 1.313 57 I CA 0.463 61.776 61.300 0.022 0.000 1.396 57 I CB -0.378 37.658 38.000 0.059 0.000 1.054 57 I HN -0.013 nan 8.210 nan 0.000 0.495 58 A N 1.428 124.110 122.820 -0.231 0.000 2.015 58 A HA -0.015 4.303 4.320 -0.003 0.000 0.219 58 A C 2.324 179.766 177.584 -0.237 0.000 1.163 58 A CA 1.544 53.129 52.037 -0.754 0.000 0.646 58 A CB -0.695 17.497 19.000 -1.348 0.000 0.806 58 A HN 0.362 nan 8.150 nan 0.000 0.448 59 V N 0.009 119.895 119.914 -0.046 0.000 2.261 59 V HA -0.263 3.855 4.120 -0.003 0.000 0.246 59 V C 3.056 179.164 176.094 0.024 0.000 1.047 59 V CA 1.979 64.272 62.300 -0.012 0.000 1.015 59 V CB -1.420 30.357 31.823 -0.076 0.000 0.642 59 V HN 0.580 nan 8.190 nan 0.000 0.446 60 A N -0.462 122.372 122.820 0.022 0.000 1.908 60 A HA -0.263 4.055 4.320 -0.003 0.000 0.218 60 A C 2.573 180.204 177.584 0.078 0.000 1.181 60 A CA 2.414 54.476 52.037 0.041 0.000 0.627 60 A CB -0.830 18.192 19.000 0.038 0.000 0.818 60 A HN 0.497 nan 8.150 nan 0.000 0.445 61 S N -0.589 115.181 115.700 0.116 0.000 2.356 61 S HA -0.073 4.395 4.470 -0.003 0.000 0.223 61 S C 1.869 176.599 174.600 0.218 0.000 1.032 61 S CA 1.487 59.804 58.200 0.194 0.000 1.005 61 S CB -0.423 62.993 63.200 0.359 0.000 0.867 61 S HN 0.479 nan 8.310 nan 0.000 0.449 62 L N 1.118 122.485 121.223 0.241 0.000 2.313 62 L HA 0.109 4.447 4.340 -0.003 0.000 0.214 62 L C 2.829 179.869 176.870 0.284 0.000 1.119 62 L CA 0.728 55.787 54.840 0.365 0.000 0.809 62 L CB -0.580 41.706 42.059 0.377 0.000 0.933 62 L HN 0.390 nan 8.230 nan 0.000 0.449 63 A N 0.572 123.485 122.820 0.155 0.000 1.917 63 A HA -0.261 4.057 4.320 -0.003 0.000 0.219 63 A C 2.586 180.186 177.584 0.027 0.000 1.182 63 A CA 1.896 53.986 52.037 0.089 0.000 0.633 63 A CB -0.707 18.322 19.000 0.048 0.000 0.819 63 A HN 0.399 nan 8.150 nan 0.000 0.448 64 A N -0.158 122.665 122.820 0.006 0.000 1.859 64 A HA -0.261 4.057 4.320 -0.003 0.000 0.218 64 A C 2.137 179.621 177.584 -0.167 0.000 1.209 64 A CA 2.208 54.211 52.037 -0.058 0.000 0.639 64 A CB -0.534 18.442 19.000 -0.041 0.000 0.835 64 A HN 0.562 nan 8.150 nan 0.000 0.450 65 K N -2.520 117.688 120.400 -0.320 0.000 2.243 65 K HA -0.032 4.286 4.320 -0.003 0.000 0.201 65 K C 1.218 177.276 176.600 -0.904 0.000 1.051 65 K CA 1.080 56.922 56.287 -0.743 0.000 0.970 65 K CB -0.034 31.785 32.500 -1.135 0.000 0.755 65 K HN 0.769 nan 8.250 nan 0.000 0.465 66 W N 1.532 122.871 121.300 0.065 0.000 3.008 66 W HA 0.246 4.904 4.660 -0.004 0.000 0.355 66 W C 0.179 176.689 176.519 -0.014 0.000 1.095 66 W CA -0.883 56.480 57.345 0.030 0.000 1.738 66 W CB 0.486 30.010 29.460 0.106 0.000 1.091 66 W HN -0.239 nan 8.180 nan 0.000 0.574 67 K N 1.137 121.597 120.400 0.101 0.000 2.448 67 K HA 0.258 4.576 4.320 -0.003 0.000 0.278 67 K C 1.184 177.801 176.600 0.027 0.000 1.009 67 K CA 1.141 57.462 56.287 0.056 0.000 0.995 67 K CB 0.420 32.932 32.500 0.020 0.000 0.917 67 K HN 0.210 nan 8.250 nan 0.000 0.481 68 G N 3.052 111.862 108.800 0.017 0.000 2.198 68 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.257 68 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.257 68 G C -0.490 174.413 174.900 0.005 0.000 1.042 68 G CA 0.118 45.220 45.100 0.003 0.000 0.791 68 G HN 0.497 nan 8.290 nan 0.000 0.502 69 K N 0.417 120.823 120.400 0.009 0.000 2.259 69 K HA 0.622 4.940 4.320 -0.003 0.000 0.249 69 K C 0.603 177.177 176.600 -0.042 0.000 0.942 69 K CA -0.146 56.141 56.287 -0.001 0.000 0.816 69 K CB 1.915 34.437 32.500 0.037 0.000 1.155 69 K HN 0.517 nan 8.250 nan 0.000 0.428 70 S N 0.167 115.840 115.700 -0.044 0.000 2.592 70 S HA 0.096 4.564 4.470 -0.003 0.000 0.271 70 S C 1.112 175.657 174.600 -0.092 0.000 1.326 70 S CA -0.456 57.711 58.200 -0.054 0.000 1.024 70 S CB 1.176 64.355 63.200 -0.035 0.000 0.921 70 S HN 0.482 nan 8.310 nan 0.000 0.527 71 S N 1.900 117.549 115.700 -0.087 0.000 2.374 71 S HA -0.176 4.291 4.470 -0.003 0.000 0.227 71 S C 1.660 176.207 174.600 -0.088 0.000 1.037 71 S CA 1.933 60.071 58.200 -0.103 0.000 1.024 71 S CB -0.614 62.550 63.200 -0.059 0.000 0.861 71 S HN 0.864 nan 8.310 nan 0.000 0.456 72 E N 1.208 121.375 120.200 -0.055 0.000 2.110 72 E HA -0.123 4.225 4.350 -0.003 0.000 0.193 72 E C 1.999 178.575 176.600 -0.039 0.000 0.988 72 E CA 0.980 57.360 56.400 -0.035 0.000 0.804 72 E CB -0.196 29.491 29.700 -0.023 0.000 0.745 72 E HN 0.609 nan 8.360 nan 0.000 0.458 73 E N 0.202 120.369 120.200 -0.056 0.000 2.072 73 E HA -0.117 4.231 4.350 -0.003 0.000 0.190 73 E C 1.893 178.436 176.600 -0.096 0.000 0.982 73 E CA 0.592 56.964 56.400 -0.046 0.000 0.803 73 E CB 0.025 29.708 29.700 -0.028 0.000 0.755 73 E HN 0.222 nan 8.360 nan 0.000 0.453 74 L N 0.493 121.571 121.223 -0.242 0.000 2.056 74 L HA -0.173 4.165 4.340 -0.003 0.000 0.207 74 L C 2.631 179.373 176.870 -0.213 0.000 1.078 74 L CA 0.402 54.910 54.840 -0.554 0.000 0.749 74 L CB -0.404 40.973 42.059 -1.137 0.000 0.901 74 L HN 0.252 nan 8.230 nan 0.000 0.433 75 L N 0.833 122.037 121.223 -0.032 0.000 2.129 75 L HA -0.230 4.107 4.340 -0.003 0.000 0.212 75 L C 2.273 179.251 176.870 0.180 0.000 1.087 75 L CA 1.922 56.876 54.840 0.191 0.000 0.757 75 L CB -0.448 41.660 42.059 0.082 0.000 0.896 75 L HN 0.430 nan 8.230 nan 0.000 0.434 76 E N -2.594 117.658 120.200 0.086 0.000 2.474 76 E HA 0.084 4.432 4.350 -0.003 0.000 0.195 76 E C -0.136 176.519 176.600 0.092 0.000 1.039 76 E CA 0.112 56.552 56.400 0.066 0.000 0.881 76 E CB -0.273 29.446 29.700 0.033 0.000 0.970 76 E HN 0.293 nan 8.360 nan 0.000 0.486 77 T N 1.614 116.246 114.554 0.131 0.000 2.753 77 T HA 0.278 4.626 4.350 -0.003 0.000 0.297 77 T C 1.014 175.841 174.700 0.212 0.000 0.981 77 T CA -0.510 61.671 62.100 0.136 0.000 0.956 77 T CB 1.204 70.124 68.868 0.087 0.000 0.936 77 T HN 0.101 nan 8.240 nan 0.000 0.463 78 L N 1.875 123.198 121.223 0.167 0.000 2.056 78 L HA -0.079 4.259 4.340 -0.003 0.000 0.207 78 L C 2.428 179.386 176.870 0.147 0.000 1.078 78 L CA 1.219 56.154 54.840 0.158 0.000 0.749 78 L CB -0.312 41.785 42.059 0.063 0.000 0.901 78 L HN 0.582 nan 8.230 nan 0.000 0.433 79 D N -0.031 120.465 120.400 0.160 0.000 2.221 79 D HA -0.271 4.367 4.640 -0.003 0.000 0.204 79 D C 1.975 178.340 176.300 0.108 0.000 0.982 79 D CA 1.022 55.150 54.000 0.213 0.000 0.857 79 D CB -0.042 40.986 40.800 0.380 0.000 0.934 79 D HN 0.300 nan 8.370 nan 0.000 0.475 80 F N -0.560 119.106 119.950 -0.473 0.000 2.134 80 F HA -0.207 4.318 4.527 -0.003 0.000 0.299 80 F C 1.562 176.938 175.800 -0.707 0.000 1.097 80 F CA 1.263 58.510 58.000 -1.255 0.000 1.264 80 F CB -0.289 37.746 39.000 -1.608 0.000 1.001 80 F HN -0.011 nan 8.300 nan 0.000 0.479 81 Y N 0.399 120.393 120.300 -0.511 0.000 2.373 81 Y HA -0.008 4.540 4.550 -0.004 0.000 0.293 81 Y C 2.448 178.170 175.900 -0.297 0.000 1.129 81 Y CA 0.981 58.792 58.100 -0.482 0.000 1.226 81 Y CB -0.451 37.862 38.460 -0.244 0.000 1.000 81 Y HN -0.053 nan 8.280 nan 0.000 0.549 82 R N -0.020 120.443 120.500 -0.061 0.000 2.115 82 R HA -0.132 4.206 4.340 -0.003 0.000 0.230 82 R C 1.220 177.497 176.300 -0.038 0.000 1.111 82 R CA 1.400 57.488 56.100 -0.020 0.000 0.976 82 R CB -0.218 30.105 30.300 0.038 0.000 0.870 82 R HN 0.365 nan 8.270 nan 0.000 0.445 83 D N 0.681 121.055 120.400 -0.044 0.000 2.183 83 D HA -0.061 4.577 4.640 -0.003 0.000 0.203 83 D C 1.914 178.206 176.300 -0.013 0.000 0.969 83 D CA 0.871 54.895 54.000 0.039 0.000 0.842 83 D CB 0.009 40.966 40.800 0.261 0.000 0.957 83 D HN 0.202 nan 8.370 nan 0.000 0.484 84 I N 0.657 121.134 120.570 -0.155 0.000 2.252 84 I HA -0.201 3.967 4.170 -0.003 0.000 0.245 84 I C 2.357 178.466 176.117 -0.013 0.000 1.102 84 I CA 0.701 61.981 61.300 -0.033 0.000 1.385 84 I CB -0.060 37.769 38.000 -0.284 0.000 1.064 84 I HN -0.058 nan 8.210 nan 0.000 0.414 85 I N -0.118 120.405 120.570 -0.079 0.000 2.202 85 I HA -0.231 3.937 4.170 -0.003 0.000 0.242 85 I C 1.872 177.920 176.117 -0.115 0.000 1.091 85 I CA 1.400 62.656 61.300 -0.074 0.000 1.368 85 I CB -0.178 37.779 38.000 -0.070 0.000 1.058 85 I HN 0.076 nan 8.210 nan 0.000 0.410 86 S N 0.151 115.772 115.700 -0.131 0.000 2.554 86 S HA 0.243 4.711 4.470 -0.003 0.000 0.226 86 S C 0.795 175.234 174.600 -0.267 0.000 0.980 86 S CA -0.213 57.895 58.200 -0.155 0.000 0.939 86 S CB 0.296 63.453 63.200 -0.072 0.000 0.832 86 S HN 0.458 nan 8.310 nan 0.000 0.486 87 G N 3.460 111.980 108.800 -0.466 0.000 2.554 87 G HA2 0.233 4.191 3.960 -0.003 0.000 0.238 87 G HA3 0.233 4.191 3.960 -0.003 0.000 0.238 87 G C -2.320 172.016 174.900 -0.941 0.000 1.259 87 G CA -1.009 43.665 45.100 -0.710 0.000 0.843 87 G HN 0.086 nan 8.290 nan 0.000 0.582 88 P HA 0.182 nan 4.420 nan 0.000 0.235 88 P C -1.093 176.188 177.300 -0.031 0.000 1.765 88 P CA 0.180 63.165 63.100 -0.193 0.000 1.034 88 P CB -0.932 30.760 31.700 -0.012 0.000 1.984 89 F N -2.643 117.337 119.950 0.049 0.000 2.744 89 F HA 0.472 4.997 4.527 -0.004 0.000 0.311 89 F C -0.699 175.144 175.800 0.071 0.000 1.144 89 F CA -1.606 56.426 58.000 0.054 0.000 0.938 89 F CB 0.724 39.758 39.000 0.057 0.000 1.292 89 F HN -0.226 nan 8.300 nan 0.000 0.444 90 E N 1.348 121.768 120.200 0.367 0.000 2.366 90 E HA 0.422 4.770 4.350 -0.003 0.000 0.266 90 E C -1.170 175.688 176.600 0.431 0.000 1.051 90 E CA -0.745 55.854 56.400 0.332 0.000 0.884 90 E CB 1.205 31.129 29.700 0.373 0.000 1.006 90 E HN 0.457 nan 8.360 nan 0.000 0.417 91 K N 1.671 122.251 120.400 0.301 0.000 2.270 91 K HA 0.447 4.765 4.320 -0.003 0.000 0.255 91 K C -1.186 175.516 176.600 0.171 0.000 0.936 91 K CA -0.729 55.705 56.287 0.244 0.000 0.809 91 K CB 1.358 33.963 32.500 0.175 0.000 1.131 91 K HN 0.152 nan 8.250 nan 0.000 0.427 92 L N 3.890 125.184 121.223 0.118 0.000 2.342 92 L HA 0.527 4.865 4.340 -0.003 0.000 0.276 92 L C -1.722 175.259 176.870 0.185 0.000 0.997 92 L CA -0.639 54.222 54.840 0.035 0.000 0.838 92 L CB 0.848 42.684 42.059 -0.372 0.000 1.224 92 L HN 0.545 nan 8.230 nan 0.000 0.416 93 I N 5.031 125.744 120.570 0.238 0.000 2.354 93 I HA 0.537 4.705 4.170 -0.003 0.000 0.292 93 I C 0.005 176.273 176.117 0.251 0.000 0.989 93 I CA -0.263 61.198 61.300 0.270 0.000 1.188 93 I CB 1.337 39.500 38.000 0.271 0.000 1.342 93 I HN 0.463 nan 8.210 nan 0.000 0.457 94 R N 4.708 125.313 120.500 0.175 0.000 2.337 94 R HA 0.633 4.971 4.340 -0.003 0.000 0.319 94 R C -0.642 175.663 176.300 0.009 0.000 0.954 94 R CA -0.514 55.495 56.100 -0.151 0.000 0.840 94 R CB 1.515 31.640 30.300 -0.292 0.000 1.164 94 R HN 0.853 nan 8.270 nan 0.000 0.472 95 G N 2.099 110.845 108.800 -0.091 0.000 2.347 95 G HA2 0.337 4.295 3.960 -0.003 0.000 0.314 95 G HA3 0.337 4.295 3.960 -0.003 0.000 0.314 95 G C -0.833 173.972 174.900 -0.158 0.000 1.126 95 G CA -0.214 44.877 45.100 -0.015 0.000 0.929 95 G HN 0.499 nan 8.290 nan 0.000 0.441 96 S N 1.354 117.032 115.700 -0.037 0.000 2.475 96 S HA 0.459 4.927 4.470 -0.003 0.000 0.298 96 S C -0.013 174.567 174.600 -0.033 0.000 1.119 96 S CA -0.736 57.421 58.200 -0.071 0.000 1.085 96 S CB 1.678 64.845 63.200 -0.055 0.000 1.028 96 S HN 0.466 nan 8.310 nan 0.000 0.489 97 K N 1.904 122.275 120.400 -0.048 0.000 2.298 97 K HA 0.383 4.701 4.320 -0.003 0.000 0.280 97 K C 0.636 177.251 176.600 0.025 0.000 1.032 97 K CA -0.002 56.285 56.287 0.001 0.000 0.958 97 K CB 0.321 32.839 32.500 0.031 0.000 0.978 97 K HN 0.515 nan 8.250 nan 0.000 0.472 98 I N 1.177 121.763 120.570 0.026 0.000 2.927 98 I HA 0.054 4.222 4.170 -0.003 0.000 0.268 98 I C 0.464 176.548 176.117 -0.055 0.000 1.153 98 I CA 0.342 61.632 61.300 -0.017 0.000 1.459 98 I CB 0.338 38.313 38.000 -0.041 0.000 1.149 98 I HN 0.316 nan 8.210 nan 0.000 0.443 99 R N 1.391 121.857 120.500 -0.057 0.000 2.670 99 R HA 0.286 4.624 4.340 -0.003 0.000 0.289 99 R C -0.409 175.950 176.300 0.098 0.000 0.965 99 R CA -0.640 55.416 56.100 -0.072 0.000 0.899 99 R CB 2.097 32.176 30.300 -0.369 0.000 1.173 99 R HN 0.027 nan 8.270 nan 0.000 0.456 100 E N 3.573 123.830 120.200 0.095 0.000 2.417 100 E HA 0.076 4.424 4.350 -0.003 0.000 0.261 100 E C -1.059 175.664 176.600 0.205 0.000 1.000 100 E CA 0.196 56.679 56.400 0.138 0.000 0.919 100 E CB 0.487 30.241 29.700 0.090 0.000 0.955 100 E HN 0.324 nan 8.360 nan 0.000 0.455 101 L N 3.798 125.165 121.223 0.239 0.000 2.401 101 L HA 0.326 4.664 4.340 -0.003 0.000 0.266 101 L C 0.036 177.074 176.870 0.280 0.000 0.991 101 L CA -0.993 54.000 54.840 0.256 0.000 0.818 101 L CB 2.118 44.350 42.059 0.287 0.000 1.321 101 L HN 0.636 nan 8.230 nan 0.000 0.413 102 S N 0.640 116.460 115.700 0.200 0.000 2.624 102 S HA 0.280 4.748 4.470 -0.003 0.000 0.263 102 S C 1.199 175.956 174.600 0.262 0.000 1.287 102 S CA -0.018 58.270 58.200 0.146 0.000 0.990 102 S CB 1.483 64.730 63.200 0.078 0.000 0.950 102 S HN 0.796 nan 8.310 nan 0.000 0.561 103 G N 1.092 109.991 108.800 0.165 0.000 2.446 103 G HA2 -0.095 3.862 3.960 -0.003 0.000 0.217 103 G HA3 -0.095 3.862 3.960 -0.003 0.000 0.217 103 G C -1.110 173.984 174.900 0.324 0.000 1.168 103 G CA 0.796 46.106 45.100 0.349 0.000 0.771 103 G HN 0.659 nan 8.290 nan 0.000 0.551 104 P HA 0.050 nan 4.420 nan 0.000 0.219 104 P C 1.613 178.957 177.300 0.074 0.000 1.150 104 P CA 1.021 64.191 63.100 0.117 0.000 0.814 104 P CB 0.121 31.870 31.700 0.082 0.000 0.787 105 E N -1.652 118.605 120.200 0.095 0.000 2.047 105 E HA -0.215 4.133 4.350 -0.003 0.000 0.191 105 E C 1.944 178.558 176.600 0.022 0.000 0.987 105 E CA 0.989 57.417 56.400 0.047 0.000 0.799 105 E CB -0.595 29.145 29.700 0.067 0.000 0.752 105 E HN 0.283 nan 8.360 nan 0.000 0.449 106 Y N 1.604 121.898 120.300 -0.009 0.000 2.163 106 Y HA -0.239 4.309 4.550 -0.003 0.000 0.288 106 Y C 2.587 178.395 175.900 -0.154 0.000 1.136 106 Y CA 1.853 59.909 58.100 -0.074 0.000 1.147 106 Y CB -0.440 37.994 38.460 -0.044 0.000 0.987 106 Y HN 0.028 nan 8.280 nan 0.000 0.509 107 S N 0.469 115.994 115.700 -0.292 0.000 2.419 107 S HA -0.227 4.241 4.470 -0.003 0.000 0.233 107 S C 2.192 176.653 174.600 -0.233 0.000 1.016 107 S CA 1.059 58.986 58.200 -0.456 0.000 0.974 107 S CB -0.675 62.231 63.200 -0.490 0.000 0.786 107 S HN 0.594 nan 8.310 nan 0.000 0.492 108 R N 1.694 122.099 120.500 -0.158 0.000 2.094 108 R HA -0.137 4.201 4.340 -0.003 0.000 0.239 108 R C 2.502 178.708 176.300 -0.155 0.000 1.137 108 R CA 1.924 57.958 56.100 -0.110 0.000 0.943 108 R CB -0.340 29.910 30.300 -0.083 0.000 0.850 108 R HN 0.568 nan 8.270 nan 0.000 0.433 109 K N -0.164 120.104 120.400 -0.219 0.000 2.103 109 K HA -0.062 4.256 4.320 -0.003 0.000 0.204 109 K C 1.883 178.342 176.600 -0.235 0.000 1.052 109 K CA 1.153 57.311 56.287 -0.215 0.000 0.945 109 K CB 0.149 32.511 32.500 -0.230 0.000 0.722 109 K HN 0.070 nan 8.250 nan 0.000 0.443 110 V N 1.602 121.323 119.914 -0.321 0.000 2.295 110 V HA -0.281 3.837 4.120 -0.003 0.000 0.246 110 V C 2.358 178.312 176.094 -0.234 0.000 1.049 110 V CA 1.911 64.044 62.300 -0.278 0.000 1.024 110 V CB -0.357 31.296 31.823 -0.283 0.000 0.648 110 V HN 0.406 nan 8.190 nan 0.000 0.447 111 M N -0.809 118.670 119.600 -0.202 0.000 2.159 111 M HA -0.191 4.287 4.480 -0.003 0.000 0.263 111 M C 2.183 178.380 176.300 -0.173 0.000 1.063 111 M CA 1.729 56.904 55.300 -0.208 0.000 1.110 111 M CB -0.516 32.035 32.600 -0.083 0.000 1.374 111 M HN 0.392 nan 8.290 nan 0.000 0.411 112 E N 0.552 120.662 120.200 -0.150 0.000 2.031 112 E HA -0.184 4.164 4.350 -0.003 0.000 0.193 112 E C 1.747 178.260 176.600 -0.145 0.000 0.994 112 E CA 1.219 57.537 56.400 -0.137 0.000 0.800 112 E CB -0.089 29.538 29.700 -0.121 0.000 0.752 112 E HN 0.467 nan 8.360 nan 0.000 0.447 113 N N 0.264 118.878 118.700 -0.143 0.000 2.166 113 N HA -0.132 4.606 4.740 -0.003 0.000 0.186 113 N C 1.773 177.218 175.510 -0.108 0.000 1.019 113 N CA 0.908 53.885 53.050 -0.121 0.000 0.856 113 N CB -0.572 37.841 38.487 -0.124 0.000 0.993 113 N HN 0.212 nan 8.380 nan 0.000 0.426 114 C N -0.212 118.999 119.300 -0.148 0.000 2.466 114 C HA 0.052 4.510 4.460 -0.003 0.000 0.278 114 C C 2.789 177.710 174.990 -0.115 0.000 1.288 114 C CA 0.146 59.091 59.018 -0.121 0.000 1.722 114 C CB -0.796 26.811 27.740 -0.222 0.000 2.017 114 C HN 0.219 nan 8.230 nan 0.000 0.488 115 V N 1.435 121.223 119.914 -0.210 0.000 2.427 115 V HA -0.171 3.946 4.120 -0.003 0.000 0.248 115 V C 2.681 178.540 176.094 -0.391 0.000 1.051 115 V CA 2.118 64.171 62.300 -0.412 0.000 1.048 115 V CB -1.233 30.331 31.823 -0.433 0.000 0.666 115 V HN 0.589 nan 8.190 nan 0.000 0.456 116 A N -0.124 122.558 122.820 -0.230 0.000 1.873 116 A HA -0.284 4.034 4.320 -0.003 0.000 0.215 116 A C 2.138 179.643 177.584 -0.133 0.000 1.186 116 A CA 2.244 54.174 52.037 -0.178 0.000 0.616 116 A CB -0.826 18.099 19.000 -0.125 0.000 0.823 116 A HN 0.738 nan 8.150 nan 0.000 0.442 117 H N 0.065 119.050 119.070 -0.141 0.000 2.293 117 H HA -0.040 4.514 4.556 -0.004 0.000 0.300 117 H C 1.717 177.002 175.328 -0.071 0.000 1.082 117 H CA 2.048 58.046 56.048 -0.083 0.000 1.308 117 H CB -0.410 29.313 29.762 -0.064 0.000 1.375 117 H HN 0.336 nan 8.280 nan 0.000 0.495 118 L N 0.129 121.174 121.223 -0.297 0.000 2.042 118 L HA -0.190 4.148 4.340 -0.003 0.000 0.210 118 L C 2.581 179.340 176.870 -0.184 0.000 1.076 118 L CA 1.785 56.480 54.840 -0.242 0.000 0.749 118 L CB -0.360 41.716 42.059 0.028 0.000 0.893 118 L HN 0.306 nan 8.230 nan 0.000 0.432 119 K N -0.893 119.369 120.400 -0.231 0.000 2.097 119 K HA -0.128 4.189 4.320 -0.003 0.000 0.205 119 K C 2.406 178.929 176.600 -0.130 0.000 1.050 119 K CA 1.239 57.437 56.287 -0.148 0.000 0.938 119 K CB -0.147 32.229 32.500 -0.208 0.000 0.718 119 K HN 0.104 nan 8.250 nan 0.000 0.442 120 S N 1.022 116.619 115.700 -0.173 0.000 2.365 120 S HA -0.124 4.344 4.470 -0.003 0.000 0.225 120 S C 1.762 176.292 174.600 -0.117 0.000 1.039 120 S CA 1.672 59.789 58.200 -0.138 0.000 1.033 120 S CB -0.124 62.999 63.200 -0.129 0.000 0.887 120 S HN 0.257 nan 8.310 nan 0.000 0.447 121 V N -1.248 118.557 119.914 -0.181 0.000 3.499 121 V HA 0.569 4.687 4.120 -0.003 0.000 0.308 121 V C 1.165 177.214 176.094 -0.075 0.000 1.319 121 V CA 0.408 62.636 62.300 -0.120 0.000 1.194 121 V CB -0.862 30.864 31.823 -0.161 0.000 1.072 121 V HN 0.649 nan 8.190 nan 0.000 0.426 122 G N 1.424 110.188 108.800 -0.060 0.000 2.179 122 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.257 122 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.257 122 G C 0.415 175.313 174.900 -0.004 0.000 1.010 122 G CA 0.765 45.852 45.100 -0.021 0.000 0.736 122 G HN 1.563 nan 8.290 nan 0.000 0.513 123 T N -3.427 111.126 114.554 -0.003 0.000 3.438 123 T HA 0.519 4.867 4.350 -0.003 0.000 0.244 123 T C -0.511 174.246 174.700 0.095 0.000 1.269 123 T CA -0.703 61.409 62.100 0.021 0.000 1.371 123 T CB 0.458 69.327 68.868 0.001 0.000 1.002 123 T HN 0.727 nan 8.240 nan 0.000 0.637 124 Y N 1.286 121.554 120.300 -0.054 0.000 2.584 124 Y HA 0.624 5.172 4.550 -0.004 0.000 0.358 124 Y C 0.445 176.327 175.900 -0.029 0.000 1.028 124 Y CA -1.131 56.942 58.100 -0.045 0.000 1.148 124 Y CB 0.511 38.937 38.460 -0.056 0.000 1.126 124 Y HN 0.610 nan 8.280 nan 0.000 0.658 125 G N 1.108 109.776 108.800 -0.220 0.000 2.583 125 G HA2 0.112 4.070 3.960 -0.003 0.000 0.280 125 G HA3 0.112 4.070 3.960 -0.003 0.000 0.280 125 G C 0.340 175.063 174.900 -0.295 0.000 1.376 125 G CA -0.333 44.651 45.100 -0.192 0.000 1.043 125 G HN 0.353 nan 8.290 nan 0.000 0.538 126 D N -0.061 120.233 120.400 -0.177 0.000 2.123 126 D HA -0.155 4.483 4.640 -0.003 0.000 0.196 126 D C 2.698 178.902 176.300 -0.160 0.000 0.992 126 D CA 1.615 55.520 54.000 -0.159 0.000 0.833 126 D CB -0.496 40.253 40.800 -0.085 0.000 0.954 126 D HN 0.342 nan 8.370 nan 0.000 0.455 127 A N 1.101 123.847 122.820 -0.123 0.000 1.883 127 A HA -0.238 4.079 4.320 -0.003 0.000 0.217 127 A C 2.118 179.637 177.584 -0.109 0.000 1.186 127 A CA 1.830 53.816 52.037 -0.086 0.000 0.624 127 A CB -0.537 18.430 19.000 -0.055 0.000 0.822 127 A HN 0.088 nan 8.150 nan 0.000 0.444 128 E N -0.031 120.059 120.200 -0.184 0.000 2.106 128 E HA 0.017 4.364 4.350 -0.003 0.000 0.192 128 E C 2.202 178.649 176.600 -0.254 0.000 0.984 128 E CA 1.236 57.525 56.400 -0.187 0.000 0.806 128 E CB -0.501 29.075 29.700 -0.206 0.000 0.750 128 E HN 0.589 nan 8.360 nan 0.000 0.458 129 A N 0.937 123.474 122.820 -0.472 0.000 1.877 129 A HA -0.229 4.089 4.320 -0.003 0.000 0.216 129 A C 2.003 179.549 177.584 -0.064 0.000 1.186 129 A CA 1.634 53.486 52.037 -0.309 0.000 0.620 129 A CB -0.471 18.334 19.000 -0.324 0.000 0.822 129 A HN 0.207 nan 8.150 nan 0.000 0.443 130 E N -0.297 119.865 120.200 -0.063 0.000 2.077 130 E HA -0.106 4.242 4.350 -0.003 0.000 0.193 130 E C 2.270 178.900 176.600 0.051 0.000 0.989 130 E CA 0.964 57.365 56.400 0.003 0.000 0.800 130 E CB -0.274 29.421 29.700 -0.007 0.000 0.746 130 E HN 0.619 nan 8.360 nan 0.000 0.452 131 A N 0.850 123.696 122.820 0.044 0.000 1.930 131 A HA -0.157 4.161 4.320 -0.003 0.000 0.217 131 A C 2.066 179.754 177.584 0.173 0.000 1.175 131 A CA 1.116 53.214 52.037 0.102 0.000 0.627 131 A CB -0.201 18.848 19.000 0.080 0.000 0.815 131 A HN 0.122 nan 8.150 nan 0.000 0.443 132 M N -1.014 118.671 119.600 0.142 0.000 2.319 132 M HA -0.066 4.412 4.480 -0.003 0.000 0.265 132 M C 2.130 178.580 176.300 0.250 0.000 1.068 132 M CA 1.401 56.808 55.300 0.178 0.000 1.118 132 M CB -0.930 31.759 32.600 0.148 0.000 1.395 132 M HN 0.566 nan 8.290 nan 0.000 0.435 133 Q N 0.895 120.806 119.800 0.185 0.000 2.083 133 Q HA -0.099 4.238 4.340 -0.003 0.000 0.198 133 Q C 1.939 178.063 176.000 0.206 0.000 0.969 133 Q CA 1.697 57.604 55.803 0.174 0.000 0.838 133 Q CB -0.222 28.582 28.738 0.111 0.000 0.900 133 Q HN 0.452 nan 8.270 nan 0.000 0.436 134 K N -1.017 119.503 120.400 0.200 0.000 2.097 134 K HA -0.146 4.172 4.320 -0.003 0.000 0.206 134 K C 1.939 178.702 176.600 0.272 0.000 1.049 134 K CA 1.124 57.525 56.287 0.190 0.000 0.933 134 K CB -0.351 32.243 32.500 0.156 0.000 0.717 134 K HN 0.264 nan 8.250 nan 0.000 0.442 135 F N 1.251 121.319 119.950 0.197 0.000 2.069 135 F HA -0.248 4.278 4.527 -0.003 0.000 0.298 135 F C 2.099 178.143 175.800 0.406 0.000 1.113 135 F CA 1.890 60.073 58.000 0.306 0.000 1.214 135 F CB -0.517 38.655 39.000 0.285 0.000 0.978 135 F HN 0.102 nan 8.300 nan 0.000 0.474 136 A N -0.203 122.950 122.820 0.556 0.000 1.883 136 A HA -0.273 4.045 4.320 -0.003 0.000 0.217 136 A C 2.020 179.783 177.584 0.297 0.000 1.186 136 A CA 1.974 54.258 52.037 0.411 0.000 0.624 136 A CB -1.079 18.093 19.000 0.286 0.000 0.822 136 A HN 0.471 nan 8.150 nan 0.000 0.444 137 E N -0.063 120.270 120.200 0.221 0.000 2.130 137 E HA -0.136 4.212 4.350 -0.003 0.000 0.196 137 E C 2.011 178.679 176.600 0.114 0.000 0.998 137 E CA 1.472 57.958 56.400 0.143 0.000 0.806 137 E CB -0.432 29.337 29.700 0.115 0.000 0.738 137 E HN 0.549 nan 8.360 nan 0.000 0.459 138 A N -1.146 121.742 122.820 0.114 0.000 2.067 138 A HA -0.073 4.245 4.320 -0.003 0.000 0.219 138 A C 1.777 179.315 177.584 -0.077 0.000 1.158 138 A CA 0.872 52.925 52.037 0.027 0.000 0.661 138 A CB -0.510 18.465 19.000 -0.042 0.000 0.801 138 A HN 0.304 nan 8.150 nan 0.000 0.452 139 F N -0.151 119.807 119.950 0.014 0.000 2.619 139 F HA 0.102 4.628 4.527 -0.002 0.000 0.293 139 F C 2.100 177.831 175.800 -0.116 0.000 1.119 139 F CA 0.756 58.705 58.000 -0.085 0.000 1.445 139 F CB 0.075 39.113 39.000 0.064 0.000 1.119 139 F HN 0.060 nan 8.300 nan 0.000 0.573 140 K N 0.461 120.929 120.400 0.113 0.000 2.074 140 K HA -0.172 4.146 4.320 -0.003 0.000 0.209 140 K C -0.681 175.898 176.600 -0.035 0.000 1.048 140 K CA 1.654 57.971 56.287 0.049 0.000 0.926 140 K CB -1.422 31.111 32.500 0.054 0.000 0.713 140 K HN 0.269 nan 8.250 nan 0.000 0.444 141 P HA 0.018 nan 4.420 nan 0.000 0.255 141 P C 0.019 177.185 177.300 -0.224 0.000 1.248 141 P CA 0.430 63.455 63.100 -0.126 0.000 0.807 141 P CB 0.053 31.694 31.700 -0.098 0.000 1.150 142 V N -2.153 117.550 119.914 -0.352 0.000 2.994 142 V HA 0.727 4.845 4.120 -0.003 0.000 0.318 142 V C -0.796 174.995 176.094 -0.504 0.000 1.085 142 V CA -1.244 60.724 62.300 -0.554 0.000 0.998 142 V CB 1.637 32.823 31.823 -1.062 0.000 1.063 142 V HN -0.089 nan 8.190 nan 0.000 0.447 143 N N 0.470 118.821 118.700 -0.582 0.000 2.260 143 N HA 0.596 5.334 4.740 -0.003 0.000 0.293 143 N C -1.734 173.492 175.510 -0.473 0.000 1.058 143 N CA -0.588 52.236 53.050 -0.376 0.000 0.824 143 N CB 1.829 40.212 38.487 -0.172 0.000 1.551 143 N HN 0.654 nan 8.380 nan 0.000 0.475 144 F N 3.879 123.802 119.950 -0.045 0.000 2.310 144 F HA 0.433 4.959 4.527 -0.003 0.000 0.365 144 F C -1.788 174.003 175.800 -0.014 0.000 1.080 144 F CA -1.579 56.394 58.000 -0.045 0.000 1.187 144 F CB 1.108 40.063 39.000 -0.075 0.000 1.465 144 F HN 0.239 nan 8.300 nan 0.000 0.496 145 P HA 0.171 nan 4.420 nan 0.000 0.274 145 P C -2.672 174.679 177.300 0.085 0.000 1.256 145 P CA -1.850 61.299 63.100 0.081 0.000 0.795 145 P CB 0.228 31.949 31.700 0.036 0.000 1.038 146 P HA -0.028 nan 4.420 nan 0.000 0.261 146 P C 1.096 178.417 177.300 0.035 0.000 1.173 146 P CA 1.929 65.051 63.100 0.037 0.000 0.760 146 P CB -0.437 31.271 31.700 0.014 0.000 0.783 147 G N 1.944 110.762 108.800 0.029 0.000 2.258 147 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.233 147 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.233 147 G C 0.476 175.398 174.900 0.038 0.000 1.006 147 G CA -0.001 45.111 45.100 0.020 0.000 0.620 147 G HN 0.849 nan 8.290 nan 0.000 0.511 148 A N 0.179 123.050 122.820 0.085 0.000 2.445 148 A HA 0.724 5.042 4.320 -0.003 0.000 0.242 148 A C 0.620 178.290 177.584 0.144 0.000 1.075 148 A CA 1.331 53.462 52.037 0.157 0.000 0.777 148 A CB 0.524 19.670 19.000 0.243 0.000 1.013 148 A HN 1.196 nan 8.150 nan 0.000 0.493 149 S N -0.677 115.123 115.700 0.167 0.000 2.634 149 S HA 0.637 5.105 4.470 -0.003 0.000 0.296 149 S C -0.908 173.755 174.600 0.104 0.000 1.104 149 S CA -0.556 57.623 58.200 -0.034 0.000 0.920 149 S CB 1.801 64.861 63.200 -0.233 0.000 1.111 149 S HN 1.225 nan 8.310 nan 0.000 0.493 150 V N 2.345 122.133 119.914 -0.210 0.000 2.588 150 V HA 0.687 4.805 4.120 -0.003 0.000 0.304 150 V C -2.039 173.815 176.094 -0.400 0.000 1.042 150 V CA -0.642 61.594 62.300 -0.106 0.000 0.877 150 V CB 0.955 32.633 31.823 -0.240 0.000 0.996 150 V HN 0.785 nan 8.190 nan 0.000 0.425 151 F N 6.660 126.444 119.950 -0.277 0.000 2.449 151 F HA 0.580 5.106 4.527 -0.003 0.000 0.342 151 F C -0.665 174.956 175.800 -0.298 0.000 1.127 151 F CA -0.464 57.406 58.000 -0.217 0.000 0.975 151 F CB 1.614 40.503 39.000 -0.185 0.000 1.146 151 F HN 0.438 nan 8.300 nan 0.000 0.444 152 Y N 2.684 123.082 120.300 0.164 0.000 2.353 152 Y HA 0.427 4.975 4.550 -0.003 0.000 0.340 152 Y C 0.262 176.226 175.900 0.107 0.000 0.972 152 Y CA -0.773 57.413 58.100 0.143 0.000 1.157 152 Y CB 1.149 39.717 38.460 0.180 0.000 1.157 152 Y HN 0.424 nan 8.280 nan 0.000 0.495 153 R N 3.625 124.245 120.500 0.199 0.000 2.239 153 R HA 0.215 4.552 4.340 -0.003 0.000 0.332 153 R C -0.778 175.612 176.300 0.150 0.000 0.988 153 R CA -0.510 55.668 56.100 0.130 0.000 0.859 153 R CB 0.638 30.973 30.300 0.059 0.000 1.148 153 R HN 0.733 nan 8.270 nan 0.000 0.482 154 Q N 3.368 123.260 119.800 0.153 0.000 2.406 154 Q HA 0.102 4.440 4.340 -0.003 0.000 0.242 154 Q C -0.876 175.190 176.000 0.110 0.000 1.036 154 Q CA -0.138 55.741 55.803 0.126 0.000 0.904 154 Q CB 1.186 29.985 28.738 0.101 0.000 1.244 154 Q HN 0.579 nan 8.270 nan 0.000 0.478 155 S N 4.603 120.359 115.700 0.094 0.000 2.565 155 S HA 0.313 4.781 4.470 -0.003 0.000 0.274 155 S C -1.550 173.077 174.600 0.045 0.000 1.309 155 S CA -1.425 56.824 58.200 0.081 0.000 1.043 155 S CB 0.890 64.132 63.200 0.071 0.000 0.939 155 S HN 0.610 nan 8.310 nan 0.000 0.504 156 P HA 0.025 nan 4.420 nan 0.000 0.234 156 P C -0.069 177.229 177.300 -0.003 0.000 1.167 156 P CA 0.606 63.693 63.100 -0.020 0.000 0.763 156 P CB 0.016 31.689 31.700 -0.044 0.000 0.835 157 D N 0.173 120.584 120.400 0.018 0.000 2.325 157 D HA 0.147 4.785 4.640 -0.003 0.000 0.234 157 D C 1.354 177.668 176.300 0.023 0.000 1.122 157 D CA 0.415 54.427 54.000 0.020 0.000 0.850 157 D CB -0.551 40.265 40.800 0.026 0.000 0.921 157 D HN 0.167 nan 8.370 nan 0.000 0.513 158 G N 1.240 110.054 108.800 0.024 0.000 2.182 158 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.248 158 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.248 158 G C 0.146 175.073 174.900 0.046 0.000 1.042 158 G CA -0.196 44.923 45.100 0.031 0.000 0.775 158 G HN 0.385 nan 8.290 nan 0.000 0.501 159 I N -0.709 119.894 120.570 0.055 0.000 2.647 159 I HA 0.615 4.783 4.170 -0.003 0.000 0.295 159 I C -0.565 175.607 176.117 0.091 0.000 1.078 159 I CA -1.303 60.039 61.300 0.069 0.000 1.048 159 I CB 2.079 40.113 38.000 0.057 0.000 1.239 159 I HN 0.057 nan 8.210 nan 0.000 0.421 160 L N 4.602 125.896 121.223 0.118 0.000 2.349 160 L HA 0.770 5.108 4.340 -0.003 0.000 0.278 160 L C -0.170 176.782 176.870 0.137 0.000 0.996 160 L CA 0.080 55.017 54.840 0.161 0.000 0.825 160 L CB 1.498 43.699 42.059 0.236 0.000 1.243 160 L HN 0.621 nan 8.230 nan 0.000 0.412 161 G N 5.722 114.585 108.800 0.105 0.000 2.348 161 G HA2 0.597 4.555 3.960 -0.003 0.000 0.312 161 G HA3 0.597 4.555 3.960 -0.003 0.000 0.312 161 G C -1.203 173.683 174.900 -0.025 0.000 1.126 161 G CA -0.585 44.531 45.100 0.027 0.000 0.865 161 G HN 0.599 nan 8.290 nan 0.000 0.474 162 L N 1.659 122.784 121.223 -0.163 0.000 2.333 162 L HA 0.568 4.906 4.340 -0.003 0.000 0.280 162 L C -0.017 176.459 176.870 -0.656 0.000 1.004 162 L CA -0.554 54.035 54.840 -0.417 0.000 0.820 162 L CB 2.047 43.803 42.059 -0.505 0.000 1.247 162 L HN 0.427 nan 8.230 nan 0.000 0.416 163 S N 2.032 117.293 115.700 -0.732 0.000 2.599 163 S HA 0.778 5.245 4.470 -0.003 0.000 0.287 163 S C -1.020 173.158 174.600 -0.703 0.000 1.105 163 S CA -0.540 57.274 58.200 -0.643 0.000 0.899 163 S CB 1.817 64.839 63.200 -0.297 0.000 1.100 163 S HN 0.315 nan 8.310 nan 0.000 0.482 164 F N 0.893 120.856 119.950 0.022 0.000 2.569 164 F HA 0.647 5.171 4.527 -0.004 0.000 0.312 164 F C 0.253 176.109 175.800 0.094 0.000 1.109 164 F CA -0.708 57.342 58.000 0.084 0.000 0.919 164 F CB 2.117 41.075 39.000 -0.071 0.000 1.211 164 F HN 0.498 nan 8.300 nan 0.000 0.446 165 S N 2.723 118.643 115.700 0.366 0.000 2.536 165 S HA 0.491 4.959 4.470 -0.003 0.000 0.287 165 S C -2.264 172.438 174.600 0.170 0.000 1.101 165 S CA -1.751 56.589 58.200 0.233 0.000 0.950 165 S CB 1.914 65.300 63.200 0.309 0.000 1.056 165 S HN 0.298 nan 8.310 nan 0.000 0.481 166 P HA 0.005 nan 4.420 nan 0.000 0.221 166 P C -0.314 177.025 177.300 0.065 0.000 1.145 166 P CA 1.274 64.405 63.100 0.051 0.000 0.795 166 P CB 0.057 31.770 31.700 0.021 0.000 0.775 167 D N -3.559 116.889 120.400 0.080 0.000 3.719 167 D HA 0.100 4.738 4.640 -0.003 0.000 0.236 167 D C 0.609 176.957 176.300 0.080 0.000 1.496 167 D CA -0.109 53.928 54.000 0.062 0.000 1.057 167 D CB -0.805 40.017 40.800 0.036 0.000 1.296 167 D HN -0.182 nan 8.370 nan 0.000 0.627 168 T N -2.408 112.180 114.554 0.055 0.000 3.054 168 T HA 0.275 4.623 4.350 -0.003 0.000 0.255 168 T C 0.427 175.222 174.700 0.160 0.000 1.035 168 T CA -0.034 62.104 62.100 0.062 0.000 0.941 168 T CB -0.664 68.171 68.868 -0.055 0.000 1.026 168 T HN 0.454 nan 8.240 nan 0.000 0.533 169 S N 1.767 117.536 115.700 0.116 0.000 2.545 169 S HA 0.558 5.026 4.470 -0.003 0.000 0.275 169 S C 0.218 174.813 174.600 -0.008 0.000 1.299 169 S CA -0.985 57.246 58.200 0.052 0.000 1.048 169 S CB 0.156 63.359 63.200 0.004 0.000 0.938 169 S HN 0.416 nan 8.310 nan 0.000 0.496 170 I N 4.386 124.834 120.570 -0.203 0.000 2.668 170 I HA 0.137 4.305 4.170 -0.003 0.000 0.285 170 I C -1.501 174.367 176.117 -0.415 0.000 1.168 170 I CA -1.475 59.442 61.300 -0.638 0.000 1.424 170 I CB -0.141 37.507 38.000 -0.587 0.000 1.377 170 I HN 0.523 nan 8.210 nan 0.000 0.560 171 P HA 0.072 nan 4.420 nan 0.000 0.272 171 P C 0.134 177.302 177.300 -0.219 0.000 1.240 171 P CA -0.234 62.721 63.100 -0.242 0.000 0.791 171 P CB 1.107 32.688 31.700 -0.197 0.000 0.978 172 E N 0.542 120.657 120.200 -0.141 0.000 2.076 172 E HA -0.024 4.324 4.350 -0.003 0.000 0.190 172 E C 0.365 176.899 176.600 -0.111 0.000 0.979 172 E CA 1.319 57.652 56.400 -0.113 0.000 0.807 172 E CB 0.147 29.801 29.700 -0.077 0.000 0.761 172 E HN 0.509 nan 8.360 nan 0.000 0.454 173 K N 0.744 121.080 120.400 -0.108 0.000 2.281 173 K HA 0.363 4.681 4.320 -0.003 0.000 0.242 173 K C -0.242 176.278 176.600 -0.133 0.000 0.971 173 K CA -0.486 55.741 56.287 -0.100 0.000 0.834 173 K CB 1.846 34.302 32.500 -0.073 0.000 1.181 173 K HN -0.121 nan 8.250 nan 0.000 0.435 174 E N 0.311 120.433 120.200 -0.129 0.000 2.266 174 E HA 0.189 4.537 4.350 -0.003 0.000 0.277 174 E C 0.257 176.759 176.600 -0.162 0.000 1.018 174 E CA -0.358 55.938 56.400 -0.173 0.000 0.840 174 E CB 1.564 31.179 29.700 -0.142 0.000 1.082 174 E HN 0.717 nan 8.360 nan 0.000 0.395 175 A N 2.351 125.025 122.820 -0.243 0.000 2.016 175 A HA 0.285 4.603 4.320 -0.003 0.000 0.217 175 A C 0.687 178.198 177.584 -0.121 0.000 1.162 175 A CA 1.267 53.204 52.037 -0.168 0.000 0.662 175 A CB 0.179 19.069 19.000 -0.184 0.000 0.812 175 A HN 0.565 nan 8.150 nan 0.000 0.450 176 A N -1.585 121.145 122.820 -0.150 0.000 2.597 176 A HA 0.619 4.937 4.320 -0.003 0.000 0.292 176 A C -1.551 176.005 177.584 -0.046 0.000 1.057 176 A CA -0.507 51.487 52.037 -0.072 0.000 0.674 176 A CB 0.457 19.429 19.000 -0.048 0.000 1.278 176 A HN 0.280 nan 8.150 nan 0.000 0.416 177 L N 2.249 123.473 121.223 0.002 0.000 2.343 177 L HA 0.466 4.804 4.340 -0.003 0.000 0.278 177 L C -0.949 175.962 176.870 0.069 0.000 0.996 177 L CA -0.657 54.202 54.840 0.031 0.000 0.831 177 L CB 1.604 43.677 42.059 0.023 0.000 1.232 177 L HN 0.530 nan 8.230 nan 0.000 0.413 178 I N 3.094 123.730 120.570 0.110 0.000 2.291 178 I HA 0.183 4.351 4.170 -0.003 0.000 0.290 178 I C 0.342 176.524 176.117 0.108 0.000 1.050 178 I CA -0.194 61.191 61.300 0.141 0.000 1.245 178 I CB 0.946 39.087 38.000 0.236 0.000 1.405 178 I HN 0.646 nan 8.210 nan 0.000 0.478 179 E N 6.507 126.755 120.200 0.080 0.000 1.936 179 E HA 0.239 4.587 4.350 -0.003 0.000 0.267 179 E C -0.202 176.430 176.600 0.054 0.000 1.076 179 E CA -0.225 56.211 56.400 0.060 0.000 0.870 179 E CB 0.756 30.483 29.700 0.044 0.000 1.093 179 E HN 0.450 nan 8.360 nan 0.000 0.411 180 N N 2.979 121.714 118.700 0.058 0.000 2.666 180 N HA -0.012 4.726 4.740 -0.003 0.000 0.260 180 N C 0.153 175.692 175.510 0.048 0.000 1.077 180 N CA -0.263 52.815 53.050 0.047 0.000 1.026 180 N CB 1.567 40.083 38.487 0.049 0.000 1.653 180 N HN 0.082 nan 8.380 nan 0.000 0.533 181 K N 3.354 123.775 120.400 0.035 0.000 1.991 181 K HA 0.082 4.400 4.320 -0.003 0.000 0.212 181 K C 1.794 178.418 176.600 0.041 0.000 1.049 181 K CA 2.405 58.712 56.287 0.033 0.000 0.932 181 K CB -0.595 31.918 32.500 0.023 0.000 0.717 181 K HN 0.601 nan 8.250 nan 0.000 0.441 182 A N 0.042 122.888 122.820 0.042 0.000 1.865 182 A HA -0.134 4.184 4.320 -0.003 0.000 0.217 182 A C 2.406 180.035 177.584 0.075 0.000 1.191 182 A CA 2.099 54.170 52.037 0.058 0.000 0.623 182 A CB -0.972 18.058 19.000 0.050 0.000 0.826 182 A HN 0.143 nan 8.150 nan 0.000 0.444 183 V N 1.107 121.062 119.914 0.070 0.000 2.407 183 V HA -0.258 3.860 4.120 -0.003 0.000 0.248 183 V C 2.990 179.125 176.094 0.068 0.000 1.055 183 V CA 2.347 64.687 62.300 0.067 0.000 1.049 183 V CB -0.988 30.879 31.823 0.074 0.000 0.662 183 V HN 0.859 nan 8.190 nan 0.000 0.455 184 S N 1.206 116.953 115.700 0.078 0.000 2.402 184 S HA -0.211 4.257 4.470 -0.003 0.000 0.233 184 S C 1.868 176.503 174.600 0.057 0.000 1.030 184 S CA 1.942 60.193 58.200 0.085 0.000 1.003 184 S CB -0.497 62.746 63.200 0.072 0.000 0.813 184 S HN 0.763 nan 8.310 nan 0.000 0.477 185 S N 0.353 116.074 115.700 0.034 0.000 2.523 185 S HA 0.604 5.071 4.470 -0.003 0.000 0.217 185 S C 1.878 176.453 174.600 -0.042 0.000 0.996 185 S CA 0.216 58.415 58.200 -0.002 0.000 0.921 185 S CB -0.137 63.061 63.200 -0.005 0.000 0.829 185 S HN 0.708 nan 8.310 nan 0.000 0.495 186 A N 2.393 125.208 122.820 -0.008 0.000 1.892 186 A HA -0.038 4.280 4.320 -0.003 0.000 0.218 186 A C 2.278 179.768 177.584 -0.157 0.000 1.188 186 A CA 2.096 54.111 52.037 -0.038 0.000 0.631 186 A CB -1.367 17.653 19.000 0.033 0.000 0.822 186 A HN 0.429 nan 8.150 nan 0.000 0.447 187 V N -0.414 119.403 119.914 -0.162 0.000 2.252 187 V HA -0.270 3.848 4.120 -0.003 0.000 0.249 187 V C 2.503 178.454 176.094 -0.239 0.000 1.056 187 V CA 2.174 64.322 62.300 -0.253 0.000 1.022 187 V CB -0.837 30.761 31.823 -0.375 0.000 0.641 187 V HN 0.605 nan 8.190 nan 0.000 0.445 188 L N 0.150 121.265 121.223 -0.181 0.000 2.201 188 L HA -0.097 4.241 4.340 -0.003 0.000 0.212 188 L C 2.284 179.057 176.870 -0.161 0.000 1.105 188 L CA 2.015 56.770 54.840 -0.141 0.000 0.775 188 L CB -0.653 41.358 42.059 -0.079 0.000 0.913 188 L HN 0.405 nan 8.230 nan 0.000 0.440 189 E N -0.485 119.584 120.200 -0.218 0.000 2.077 189 E HA -0.209 4.139 4.350 -0.003 0.000 0.193 189 E C 2.035 178.463 176.600 -0.286 0.000 0.989 189 E CA 1.781 57.992 56.400 -0.315 0.000 0.800 189 E CB -0.354 28.984 29.700 -0.604 0.000 0.746 189 E HN 0.614 nan 8.360 nan 0.000 0.452 190 T N -2.181 112.221 114.554 -0.252 0.000 3.163 190 T HA -0.002 4.346 4.350 -0.003 0.000 0.260 190 T C 1.614 176.228 174.700 -0.143 0.000 1.156 190 T CA 0.854 62.846 62.100 -0.180 0.000 1.072 190 T CB -0.121 68.651 68.868 -0.160 0.000 0.937 190 T HN 0.120 nan 8.240 nan 0.000 0.528 191 M N 0.318 119.831 119.600 -0.146 0.000 2.730 191 M HA 0.428 4.906 4.480 -0.003 0.000 0.258 191 M C 1.706 177.933 176.300 -0.122 0.000 1.279 191 M CA 0.717 55.949 55.300 -0.115 0.000 1.183 191 M CB 0.426 32.967 32.600 -0.099 0.000 1.291 191 M HN 0.382 nan 8.290 nan 0.000 0.518 192 I N -3.257 117.232 120.570 -0.135 0.000 4.390 192 I HA 0.468 4.636 4.170 -0.003 0.000 0.334 192 I C 0.683 176.677 176.117 -0.204 0.000 1.379 192 I CA -0.672 60.531 61.300 -0.161 0.000 1.197 192 I CB -0.184 37.784 38.000 -0.054 0.000 1.396 192 I HN -0.015 nan 8.210 nan 0.000 0.511 193 G N 1.176 109.862 108.800 -0.189 0.000 2.653 193 G HA2 0.078 4.035 3.960 -0.003 0.000 0.265 193 G HA3 0.078 4.035 3.960 -0.003 0.000 0.265 193 G C 0.558 175.317 174.900 -0.235 0.000 1.237 193 G CA 0.176 45.159 45.100 -0.195 0.000 0.946 193 G HN 0.449 nan 8.290 nan 0.000 0.522 194 E N -1.190 118.848 120.200 -0.269 0.000 2.160 194 E HA -0.171 4.177 4.350 -0.003 0.000 0.195 194 E C 1.056 177.395 176.600 -0.435 0.000 0.991 194 E CA 1.087 57.255 56.400 -0.387 0.000 0.810 194 E CB -0.069 29.329 29.700 -0.503 0.000 0.742 194 E HN 0.688 nan 8.360 nan 0.000 0.466 195 H N -0.867 118.157 119.070 -0.077 0.000 2.488 195 H HA 0.415 4.969 4.556 -0.004 0.000 0.294 195 H C -0.697 174.578 175.328 -0.087 0.000 1.088 195 H CA -0.141 55.867 56.048 -0.066 0.000 1.086 195 H CB 1.046 30.788 29.762 -0.033 0.000 1.569 195 H HN 0.089 nan 8.280 nan 0.000 0.548 196 A N 0.888 123.676 122.820 -0.053 0.000 2.260 196 A HA 0.291 4.608 4.320 -0.003 0.000 0.312 196 A C 1.179 178.712 177.584 -0.085 0.000 1.321 196 A CA -0.470 51.520 52.037 -0.078 0.000 0.928 196 A CB 0.173 19.099 19.000 -0.123 0.000 1.158 196 A HN 0.274 nan 8.150 nan 0.000 0.542 197 V N 2.578 122.457 119.914 -0.059 0.000 2.261 197 V HA -0.155 3.963 4.120 -0.003 0.000 0.246 197 V C 1.464 177.505 176.094 -0.089 0.000 1.047 197 V CA 1.966 64.227 62.300 -0.064 0.000 1.015 197 V CB -0.899 30.895 31.823 -0.048 0.000 0.642 197 V HN 0.767 nan 8.190 nan 0.000 0.446 198 S N 2.700 118.346 115.700 -0.090 0.000 2.555 198 S HA 0.061 4.529 4.470 -0.003 0.000 0.293 198 S C -1.053 173.477 174.600 -0.115 0.000 1.248 198 S CA -0.201 57.935 58.200 -0.107 0.000 1.096 198 S CB 0.600 63.746 63.200 -0.090 0.000 0.881 198 S HN 0.515 nan 8.310 nan 0.000 0.498 199 P HA 0.055 nan 4.420 nan 0.000 0.257 199 P C 0.721 177.967 177.300 -0.090 0.000 1.241 199 P CA 0.180 63.210 63.100 -0.117 0.000 0.816 199 P CB 0.205 31.842 31.700 -0.105 0.000 1.150 200 D N 0.921 121.270 120.400 -0.085 0.000 2.133 200 D HA -0.221 4.417 4.640 -0.003 0.000 0.192 200 D C 1.815 178.085 176.300 -0.051 0.000 1.001 200 D CA 1.061 55.021 54.000 -0.066 0.000 0.844 200 D CB -1.068 39.690 40.800 -0.070 0.000 0.944 200 D HN 0.049 nan 8.370 nan 0.000 0.447 201 L N 0.700 121.887 121.223 -0.060 0.000 2.027 201 L HA -0.072 4.266 4.340 -0.003 0.000 0.206 201 L C 2.468 179.342 176.870 0.006 0.000 1.074 201 L CA 1.655 56.467 54.840 -0.047 0.000 0.745 201 L CB -0.738 41.285 42.059 -0.062 0.000 0.898 201 L HN 0.013 nan 8.230 nan 0.000 0.433 202 K N -1.016 119.367 120.400 -0.027 0.000 2.063 202 K HA -0.173 4.145 4.320 -0.003 0.000 0.208 202 K C 2.129 178.834 176.600 0.175 0.000 1.048 202 K CA 1.402 57.708 56.287 0.032 0.000 0.928 202 K CB -0.210 32.088 32.500 -0.336 0.000 0.713 202 K HN 0.309 nan 8.250 nan 0.000 0.442 203 R N 0.388 120.922 120.500 0.058 0.000 2.081 203 R HA -0.093 4.245 4.340 -0.003 0.000 0.235 203 R C 2.573 178.912 176.300 0.066 0.000 1.131 203 R CA 1.290 57.426 56.100 0.061 0.000 0.960 203 R CB -0.750 29.555 30.300 0.007 0.000 0.856 203 R HN 0.235 nan 8.270 nan 0.000 0.436 204 C N 1.044 120.369 119.300 0.042 0.000 2.401 204 C HA -0.103 4.355 4.460 -0.003 0.000 0.276 204 C C 2.641 177.671 174.990 0.066 0.000 1.233 204 C CA 0.797 59.833 59.018 0.029 0.000 1.753 204 C CB -0.931 26.803 27.740 -0.010 0.000 2.029 204 C HN 0.432 nan 8.230 nan 0.000 0.478 205 L N 0.411 121.707 121.223 0.122 0.000 2.046 205 L HA -0.138 4.200 4.340 -0.003 0.000 0.208 205 L C 2.827 179.804 176.870 0.178 0.000 1.077 205 L CA 1.641 56.584 54.840 0.171 0.000 0.747 205 L CB -0.678 41.520 42.059 0.231 0.000 0.896 205 L HN 0.359 nan 8.230 nan 0.000 0.432 206 A N -0.236 122.680 122.820 0.160 0.000 1.930 206 A HA -0.073 4.245 4.320 -0.003 0.000 0.217 206 A C 2.463 180.033 177.584 -0.024 0.000 1.175 206 A CA 1.511 53.551 52.037 0.005 0.000 0.627 206 A CB -0.529 18.489 19.000 0.030 0.000 0.815 206 A HN 0.390 nan 8.150 nan 0.000 0.443 207 A N -0.185 122.644 122.820 0.015 0.000 1.970 207 A HA -0.041 4.277 4.320 -0.003 0.000 0.216 207 A C 2.232 179.819 177.584 0.004 0.000 1.170 207 A CA 1.221 53.259 52.037 0.001 0.000 0.645 207 A CB -0.262 18.742 19.000 0.007 0.000 0.816 207 A HN 0.560 nan 8.150 nan 0.000 0.447 208 R N -0.911 119.605 120.500 0.027 0.000 2.128 208 R HA 0.196 4.534 4.340 -0.003 0.000 0.211 208 R C 1.758 178.073 176.300 0.025 0.000 1.067 208 R CA 0.390 56.508 56.100 0.030 0.000 1.010 208 R CB -0.373 29.961 30.300 0.056 0.000 0.922 208 R HN 0.272 nan 8.270 nan 0.000 0.457 209 L N 1.556 122.815 121.223 0.060 0.000 1.989 209 L HA -0.104 4.234 4.340 -0.003 0.000 0.211 209 L C -0.536 176.337 176.870 0.005 0.000 1.071 209 L CA 2.223 57.101 54.840 0.064 0.000 0.749 209 L CB -1.992 40.169 42.059 0.171 0.000 0.890 209 L HN -0.018 nan 8.230 nan 0.000 0.431 210 P HA -0.247 nan 4.420 nan 0.000 0.219 210 P C 1.649 178.932 177.300 -0.029 0.000 1.158 210 P CA 2.357 65.438 63.100 -0.031 0.000 0.895 210 P CB -0.038 31.632 31.700 -0.050 0.000 0.792 211 A N -0.868 121.930 122.820 -0.036 0.000 1.865 211 A HA -0.212 4.106 4.320 -0.003 0.000 0.217 211 A C 2.246 179.792 177.584 -0.064 0.000 1.191 211 A CA 1.817 53.827 52.037 -0.045 0.000 0.623 211 A CB -1.648 17.325 19.000 -0.046 0.000 0.826 211 A HN 0.119 nan 8.150 nan 0.000 0.444 212 L N -1.223 119.942 121.223 -0.098 0.000 2.056 212 L HA -0.170 4.167 4.340 -0.003 0.000 0.207 212 L C 2.451 179.268 176.870 -0.088 0.000 1.078 212 L CA 0.900 55.654 54.840 -0.144 0.000 0.749 212 L CB -0.740 41.147 42.059 -0.288 0.000 0.901 212 L HN 0.283 nan 8.230 nan 0.000 0.433 213 L N 0.177 121.375 121.223 -0.042 0.000 2.187 213 L HA -0.204 4.134 4.340 -0.003 0.000 0.213 213 L C 2.092 178.958 176.870 -0.006 0.000 1.100 213 L CA 1.420 56.261 54.840 0.002 0.000 0.765 213 L CB -0.820 41.272 42.059 0.055 0.000 0.904 213 L HN 0.323 nan 8.230 nan 0.000 0.437 214 N N -0.307 118.381 118.700 -0.019 0.000 2.467 214 N HA -0.015 4.723 4.740 -0.003 0.000 0.184 214 N C 0.466 175.962 175.510 -0.023 0.000 1.106 214 N CA 0.305 53.344 53.050 -0.018 0.000 0.892 214 N CB 0.216 38.692 38.487 -0.019 0.000 0.969 214 N HN 0.647 nan 8.380 nan 0.000 0.454 215 E N 0.000 120.180 120.200 -0.033 0.000 2.725 215 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 215 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 215 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 215 E HN 0.000 nan 8.360 nan 0.000 0.440