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 2z6w_1_A DATA FIRST_RESID 2 DATA SEQUENCE GNPLVYLDVD ANGKPLGRVV LELKADVVPK TAENFRALCT GEKGFGYKGS DATA SEQUENCE TFHRVIPSFM CQAGDFTNHN GTGGKSIYGS RFPDENFTLK HVGPGVLSMA DATA SEQUENCE NAGPNTNGSQ FFICTIKTDW LDGKHVVFGH VIEGMDVVKK IESFGSKSGR DATA SEQUENCE TSKKIVITDC GQLS 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.980 3.960 0.033 0.000 0.244 2 G C 0.000 174.907 174.900 0.012 0.000 0.946 2 G CA 0.000 45.105 45.100 0.008 0.000 0.502 3 N N 0.836 119.545 118.700 0.015 0.000 2.466 3 N HA 0.598 5.358 4.740 0.033 0.000 0.294 3 N C -2.645 172.884 175.510 0.031 0.000 1.129 3 N CA -1.243 51.820 53.050 0.023 0.000 0.931 3 N CB 2.136 40.635 38.487 0.019 0.000 1.193 3 N HN 0.184 nan 8.380 nan 0.000 0.500 4 P HA 0.067 nan 4.420 nan 0.000 0.269 4 P C -1.212 176.125 177.300 0.062 0.000 1.215 4 P CA -0.140 62.992 63.100 0.054 0.000 0.780 4 P CB 0.618 32.360 31.700 0.069 0.000 0.898 5 L N 3.169 124.435 121.223 0.071 0.000 2.410 5 L HA 0.596 4.956 4.340 0.033 0.000 0.270 5 L C -0.721 176.220 176.870 0.119 0.000 0.983 5 L CA -0.663 54.228 54.840 0.085 0.000 0.822 5 L CB 1.928 44.029 42.059 0.070 0.000 1.285 5 L HN 0.266 nan 8.230 nan 0.000 0.409 6 V N 1.588 121.589 119.914 0.146 0.000 3.141 6 V HA 0.740 4.880 4.120 0.033 0.000 0.312 6 V C -1.341 174.883 176.094 0.217 0.000 1.157 6 V CA -0.799 61.599 62.300 0.164 0.000 1.041 6 V CB 1.688 33.608 31.823 0.162 0.000 1.071 6 V HN 0.803 nan 8.190 nan 0.000 0.441 7 Y N 0.311 120.668 120.300 0.095 0.000 2.545 7 Y HA 0.893 5.463 4.550 0.033 0.000 0.348 7 Y C -1.426 174.540 175.900 0.110 0.000 1.002 7 Y CA -1.653 56.502 58.100 0.091 0.000 1.039 7 Y CB 2.001 40.499 38.460 0.064 0.000 1.271 7 Y HN 0.661 nan 8.280 nan 0.000 0.467 8 L N 3.846 125.202 121.223 0.221 0.000 2.376 8 L HA 0.426 4.786 4.340 0.033 0.000 0.275 8 L C -1.356 175.684 176.870 0.284 0.000 0.987 8 L CA -0.847 54.107 54.840 0.190 0.000 0.828 8 L CB 1.814 44.023 42.059 0.250 0.000 1.249 8 L HN 0.668 nan 8.230 nan 0.000 0.409 9 D N 3.037 123.612 120.400 0.292 0.000 2.232 9 D HA 0.474 5.134 4.640 0.033 0.000 0.242 9 D C -0.499 175.907 176.300 0.177 0.000 1.093 9 D CA -0.074 54.062 54.000 0.227 0.000 0.845 9 D CB 2.764 43.701 40.800 0.229 0.000 1.124 9 D HN 0.033 nan 8.370 nan 0.000 0.467 10 V N 2.195 122.193 119.914 0.140 0.000 2.680 10 V HA 0.419 4.559 4.120 0.033 0.000 0.309 10 V C -0.297 175.840 176.094 0.072 0.000 1.052 10 V CA -0.888 61.487 62.300 0.125 0.000 0.908 10 V CB 2.237 34.118 31.823 0.097 0.000 1.001 10 V HN 0.578 nan 8.190 nan 0.000 0.431 11 D N 2.176 122.609 120.400 0.055 0.000 2.527 11 D HA 0.769 5.429 4.640 0.033 0.000 0.233 11 D C -0.666 175.600 176.300 -0.056 0.000 1.063 11 D CA -0.663 53.342 54.000 0.008 0.000 0.880 11 D CB 2.265 43.074 40.800 0.016 0.000 1.457 11 D HN 0.818 nan 8.370 nan 0.000 0.475 12 A N 1.671 124.410 122.820 -0.133 0.000 2.291 12 A HA 0.524 4.864 4.320 0.033 0.000 0.311 12 A C 0.050 177.493 177.584 -0.235 0.000 1.224 12 A CA -0.828 51.017 52.037 -0.319 0.000 0.821 12 A CB -0.307 18.262 19.000 -0.718 0.000 1.172 12 A HN 0.800 nan 8.150 nan 0.000 0.494 13 N N 1.597 120.188 118.700 -0.180 0.000 2.716 13 N HA -0.269 4.491 4.740 0.033 0.000 0.250 13 N C 0.986 176.458 175.510 -0.064 0.000 1.033 13 N CA 1.027 54.013 53.050 -0.106 0.000 0.727 13 N CB -0.601 37.821 38.487 -0.109 0.000 0.950 13 N HN 1.903 nan 8.380 nan 0.000 0.541 14 G N -0.704 108.067 108.800 -0.047 0.000 2.179 14 G HA2 -0.338 3.642 3.960 0.033 0.000 0.260 14 G HA3 -0.338 3.642 3.960 0.033 0.000 0.260 14 G C -0.112 174.780 174.900 -0.013 0.000 0.977 14 G CA 0.596 45.684 45.100 -0.020 0.000 0.641 14 G HN 0.416 nan 8.290 nan 0.000 0.533 15 K N 1.259 121.643 120.400 -0.025 0.000 2.240 15 K HA 0.428 4.767 4.320 0.033 0.000 0.271 15 K C -2.829 173.773 176.600 0.003 0.000 1.018 15 K CA -1.927 54.356 56.287 -0.007 0.000 0.874 15 K CB 2.065 34.562 32.500 -0.004 0.000 1.098 15 K HN 0.014 nan 8.250 nan 0.000 0.458 16 P HA 0.025 nan 4.420 nan 0.000 0.268 16 P C 0.253 177.576 177.300 0.039 0.000 1.204 16 P CA 0.151 63.270 63.100 0.031 0.000 0.768 16 P CB 0.554 32.273 31.700 0.033 0.000 0.842 17 L N 1.806 123.057 121.223 0.046 0.000 2.463 17 L HA 0.346 4.706 4.340 0.033 0.000 0.219 17 L C 1.275 178.175 176.870 0.049 0.000 1.088 17 L CA 0.538 55.413 54.840 0.058 0.000 0.849 17 L CB -0.501 41.597 42.059 0.066 0.000 1.012 17 L HN 0.672 nan 8.230 nan 0.000 0.468 18 G N 0.604 109.434 108.800 0.050 0.000 2.331 18 G HA2 -0.100 3.880 3.960 0.033 0.000 0.479 18 G HA3 -0.100 3.880 3.960 0.033 0.000 0.479 18 G C -1.217 173.724 174.900 0.069 0.000 1.262 18 G CA -0.774 44.355 45.100 0.049 0.000 1.029 18 G HN 0.093 nan 8.290 nan 0.000 0.487 19 R N -0.670 119.871 120.500 0.068 0.000 2.514 19 R HA 0.686 5.046 4.340 0.033 0.000 0.301 19 R C -0.734 175.626 176.300 0.099 0.000 0.962 19 R CA -0.653 55.508 56.100 0.101 0.000 0.882 19 R CB 1.777 32.120 30.300 0.071 0.000 1.143 19 R HN 0.581 nan 8.270 nan 0.000 0.452 20 V N 4.997 124.993 119.914 0.137 0.000 2.398 20 V HA 0.384 4.524 4.120 0.033 0.000 0.286 20 V C -0.378 175.808 176.094 0.153 0.000 1.026 20 V CA -0.753 61.620 62.300 0.123 0.000 0.868 20 V CB 1.654 33.555 31.823 0.130 0.000 0.982 20 V HN 0.509 nan 8.190 nan 0.000 0.443 21 V N 6.555 126.538 119.914 0.114 0.000 2.459 21 V HA 0.591 4.730 4.120 0.033 0.000 0.295 21 V C -0.514 175.628 176.094 0.080 0.000 1.029 21 V CA -0.480 61.892 62.300 0.120 0.000 0.874 21 V CB 1.628 33.508 31.823 0.095 0.000 0.985 21 V HN 0.665 nan 8.190 nan 0.000 0.438 22 L N 3.819 125.088 121.223 0.077 0.000 2.410 22 L HA 0.552 4.912 4.340 0.033 0.000 0.270 22 L C -0.160 176.718 176.870 0.013 0.000 0.983 22 L CA -0.265 54.581 54.840 0.010 0.000 0.822 22 L CB 1.959 43.982 42.059 -0.059 0.000 1.285 22 L HN 0.664 nan 8.230 nan 0.000 0.409 23 E N 3.377 123.571 120.200 -0.010 0.000 2.259 23 E HA 0.505 4.875 4.350 0.033 0.000 0.281 23 E C -1.402 175.172 176.600 -0.043 0.000 1.027 23 E CA -0.550 55.848 56.400 -0.004 0.000 0.838 23 E CB 0.924 30.624 29.700 -0.000 0.000 1.066 23 E HN 0.522 nan 8.360 nan 0.000 0.401 24 L N 4.886 126.112 121.223 0.005 0.000 2.296 24 L HA 0.350 4.710 4.340 0.033 0.000 0.286 24 L C 0.336 177.235 176.870 0.049 0.000 1.023 24 L CA -0.883 53.980 54.840 0.038 0.000 0.812 24 L CB 1.345 43.484 42.059 0.134 0.000 1.223 24 L HN 0.370 nan 8.230 nan 0.000 0.421 25 K N 3.078 123.507 120.400 0.048 0.000 2.502 25 K HA 0.193 4.533 4.320 0.033 0.000 0.244 25 K C 0.947 177.582 176.600 0.059 0.000 1.249 25 K CA -0.127 56.182 56.287 0.037 0.000 1.193 25 K CB 0.869 33.377 32.500 0.014 0.000 1.674 25 K HN 0.758 nan 8.250 nan 0.000 0.302 26 A N 1.653 124.508 122.820 0.057 0.000 2.121 26 A HA -0.172 4.168 4.320 0.033 0.000 0.218 26 A C 1.585 179.188 177.584 0.033 0.000 1.154 26 A CA 1.424 53.492 52.037 0.052 0.000 0.679 26 A CB -0.136 18.892 19.000 0.048 0.000 0.795 26 A HN 0.551 nan 8.150 nan 0.000 0.458 27 D N -0.382 120.032 120.400 0.025 0.000 2.264 27 D HA -0.079 4.581 4.640 0.033 0.000 0.208 27 D C 1.413 177.721 176.300 0.014 0.000 0.966 27 D CA 1.530 55.539 54.000 0.015 0.000 0.864 27 D CB -0.415 40.390 40.800 0.009 0.000 0.933 27 D HN 0.288 nan 8.370 nan 0.000 0.499 28 V N -0.055 119.871 119.914 0.020 0.000 3.013 28 V HA 0.050 4.190 4.120 0.033 0.000 0.238 28 V C 1.088 177.193 176.094 0.019 0.000 1.161 28 V CA 0.780 63.090 62.300 0.017 0.000 1.170 28 V CB 1.010 32.842 31.823 0.015 0.000 0.917 28 V HN 0.250 nan 8.190 nan 0.000 0.478 29 V N -1.465 118.472 119.914 0.039 0.000 2.405 29 V HA 0.425 4.565 4.120 0.033 0.000 0.253 29 V C -1.606 174.521 176.094 0.055 0.000 0.963 29 V CA -1.373 60.954 62.300 0.045 0.000 1.003 29 V CB 0.567 32.434 31.823 0.073 0.000 1.251 29 V HN 0.187 nan 8.190 nan 0.000 0.520 30 P HA -0.156 nan 4.420 nan 0.000 0.215 30 P C 1.396 178.721 177.300 0.043 0.000 1.153 30 P CA 1.652 64.773 63.100 0.036 0.000 0.853 30 P CB 0.481 32.191 31.700 0.017 0.000 0.788 31 K N -0.643 119.772 120.400 0.024 0.000 2.057 31 K HA -0.056 4.284 4.320 0.033 0.000 0.207 31 K C 2.276 178.932 176.600 0.093 0.000 1.049 31 K CA 1.824 58.121 56.287 0.018 0.000 0.931 31 K CB -0.818 31.606 32.500 -0.126 0.000 0.714 31 K HN 0.130 nan 8.250 nan 0.000 0.440 32 T N 0.994 115.617 114.554 0.116 0.000 2.812 32 T HA -0.079 4.291 4.350 0.033 0.000 0.264 32 T C 2.024 176.701 174.700 -0.039 0.000 1.042 32 T CA 1.194 63.362 62.100 0.114 0.000 1.140 32 T CB -0.218 68.692 68.868 0.070 0.000 0.870 32 T HN 0.304 nan 8.240 nan 0.000 0.445 33 A N 1.633 124.489 122.820 0.060 0.000 1.902 33 A HA -0.143 4.197 4.320 0.033 0.000 0.217 33 A C 2.208 179.858 177.584 0.109 0.000 1.181 33 A CA 2.032 54.151 52.037 0.137 0.000 0.623 33 A CB -0.612 18.476 19.000 0.146 0.000 0.818 33 A HN 0.476 nan 8.150 nan 0.000 0.443 34 E N 0.635 120.873 120.200 0.063 0.000 2.110 34 E HA -0.217 4.153 4.350 0.033 0.000 0.193 34 E C 1.800 178.363 176.600 -0.063 0.000 0.988 34 E CA 1.695 58.107 56.400 0.020 0.000 0.804 34 E CB -0.440 29.285 29.700 0.041 0.000 0.745 34 E HN 0.631 nan 8.360 nan 0.000 0.458 35 N N -0.703 117.933 118.700 -0.107 0.000 2.043 35 N HA -0.206 4.554 4.740 0.033 0.000 0.193 35 N C 1.644 177.093 175.510 -0.102 0.000 1.037 35 N CA 1.733 54.633 53.050 -0.249 0.000 0.851 35 N CB -0.599 37.725 38.487 -0.272 0.000 1.027 35 N HN 0.274 nan 8.380 nan 0.000 0.422 36 F N 1.269 121.150 119.950 -0.116 0.000 2.134 36 F HA -0.026 4.512 4.527 0.018 0.000 0.299 36 F C 2.632 178.427 175.800 -0.008 0.000 1.097 36 F CA 1.343 59.348 58.000 0.008 0.000 1.264 36 F CB -0.321 38.744 39.000 0.109 0.000 1.001 36 F HN 0.028 nan 8.300 nan 0.000 0.479 37 R N 0.322 120.912 120.500 0.151 0.000 2.083 37 R HA -0.199 4.161 4.340 0.033 0.000 0.237 37 R C 2.295 178.515 176.300 -0.133 0.000 1.137 37 R CA 1.555 57.678 56.100 0.039 0.000 0.951 37 R CB -0.720 29.608 30.300 0.047 0.000 0.851 37 R HN 0.367 nan 8.270 nan 0.000 0.434 38 A N 0.846 123.551 122.820 -0.192 0.000 1.969 38 A HA -0.073 4.267 4.320 0.033 0.000 0.218 38 A C 2.196 179.527 177.584 -0.422 0.000 1.169 38 A CA 0.958 52.822 52.037 -0.289 0.000 0.635 38 A CB -0.368 18.447 19.000 -0.309 0.000 0.810 38 A HN 0.345 nan 8.150 nan 0.000 0.445 39 L N -1.004 119.918 121.223 -0.502 0.000 2.201 39 L HA -0.195 4.165 4.340 0.033 0.000 0.212 39 L C 2.511 178.958 176.870 -0.704 0.000 1.105 39 L CA 0.769 55.139 54.840 -0.784 0.000 0.775 39 L CB -0.583 40.780 42.059 -1.160 0.000 0.913 39 L HN 0.472 nan 8.230 nan 0.000 0.440 40 C N -0.549 118.470 119.300 -0.467 0.000 2.466 40 C HA -0.121 4.359 4.460 0.033 0.000 0.278 40 C C 3.034 177.854 174.990 -0.284 0.000 1.288 40 C CA 1.438 60.276 59.018 -0.300 0.000 1.722 40 C CB -0.881 26.709 27.740 -0.248 0.000 2.017 40 C HN 0.648 nan 8.230 nan 0.000 0.488 41 T N -2.092 112.304 114.554 -0.263 0.000 3.055 41 T HA 0.215 4.584 4.350 0.033 0.000 0.265 41 T C 1.609 176.163 174.700 -0.244 0.000 1.111 41 T CA 1.453 63.426 62.100 -0.211 0.000 1.118 41 T CB -0.390 68.379 68.868 -0.165 0.000 0.909 41 T HN 0.964 nan 8.240 nan 0.000 0.501 42 G N 2.320 110.913 108.800 -0.345 0.000 2.155 42 G HA2 -0.351 3.629 3.960 0.033 0.000 0.257 42 G HA3 -0.351 3.629 3.960 0.033 0.000 0.257 42 G C 0.626 175.299 174.900 -0.380 0.000 0.983 42 G CA 0.624 45.492 45.100 -0.387 0.000 0.676 42 G HN 0.814 nan 8.290 nan 0.000 0.528 43 E N -0.330 119.661 120.200 -0.349 0.000 2.418 43 E HA -0.011 4.359 4.350 0.033 0.000 0.197 43 E C 1.716 178.116 176.600 -0.333 0.000 1.026 43 E CA 0.809 57.043 56.400 -0.278 0.000 0.862 43 E CB -0.075 29.497 29.700 -0.213 0.000 0.799 43 E HN 0.323 nan 8.360 nan 0.000 0.518 44 K N 0.121 120.199 120.400 -0.536 0.000 2.404 44 K HA 0.116 4.456 4.320 0.033 0.000 0.194 44 K C 1.161 177.424 176.600 -0.561 0.000 1.023 44 K CA 0.721 56.655 56.287 -0.588 0.000 1.094 44 K CB 1.004 33.013 32.500 -0.818 0.000 0.841 44 K HN 0.376 nan 8.250 nan 0.000 0.523 45 G N 1.435 109.929 108.800 -0.509 0.000 2.168 45 G HA2 -0.200 3.780 3.960 0.033 0.000 0.197 45 G HA3 -0.200 3.780 3.960 0.033 0.000 0.197 45 G C -0.077 174.760 174.900 -0.104 0.000 0.997 45 G CA 0.043 45.011 45.100 -0.220 0.000 0.658 45 G HN 0.293 nan 8.290 nan 0.000 0.513 46 F N -2.427 117.389 119.950 -0.223 0.000 2.773 46 F HA 0.846 5.391 4.527 0.030 0.000 0.314 46 F C 0.362 175.781 175.800 -0.635 0.000 1.160 46 F CA -0.647 57.149 58.000 -0.340 0.000 0.920 46 F CB 0.865 39.756 39.000 -0.182 0.000 1.323 46 F HN 1.276 nan 8.300 nan 0.000 0.457 47 G N -0.130 108.137 108.800 -0.888 0.000 2.351 47 G HA2 0.176 4.156 3.960 0.033 0.000 0.279 47 G HA3 0.176 4.156 3.960 0.033 0.000 0.279 47 G C -1.341 172.966 174.900 -0.988 0.000 1.297 47 G CA -0.456 43.919 45.100 -1.209 0.000 0.886 47 G HN 0.684 nan 8.290 nan 0.000 0.493 48 Y N 0.680 120.706 120.300 -0.456 0.000 2.457 48 Y HA 0.224 4.810 4.550 0.059 0.000 0.292 48 Y C 1.946 177.799 175.900 -0.077 0.000 1.125 48 Y CA 0.802 58.807 58.100 -0.159 0.000 1.254 48 Y CB 0.013 38.408 38.460 -0.108 0.000 1.012 48 Y HN 0.386 nan 8.280 nan 0.000 0.555 49 K N 0.369 120.775 120.400 0.009 0.000 2.472 49 K HA 0.212 4.552 4.320 0.033 0.000 0.280 49 K C 1.171 177.819 176.600 0.080 0.000 1.028 49 K CA 1.063 57.370 56.287 0.033 0.000 1.045 49 K CB -0.142 32.343 32.500 -0.025 0.000 0.902 49 K HN 0.496 nan 8.250 nan 0.000 0.478 50 G N 2.214 111.077 108.800 0.106 0.000 2.195 50 G HA2 -0.316 3.664 3.960 0.033 0.000 0.246 50 G HA3 -0.316 3.664 3.960 0.033 0.000 0.246 50 G C 0.107 175.107 174.900 0.167 0.000 0.984 50 G CA 0.415 45.584 45.100 0.115 0.000 0.633 50 G HN 0.852 nan 8.290 nan 0.000 0.525 51 S N -0.199 115.639 115.700 0.229 0.000 2.686 51 S HA 0.795 5.285 4.470 0.033 0.000 0.270 51 S C 0.351 175.078 174.600 0.212 0.000 1.194 51 S CA 0.778 59.159 58.200 0.302 0.000 0.990 51 S CB 1.741 65.163 63.200 0.370 0.000 1.029 51 S HN 1.688 nan 8.310 nan 0.000 0.560 52 T N -2.133 112.542 114.554 0.202 0.000 2.930 52 T HA 0.651 5.021 4.350 0.033 0.000 0.290 52 T C -0.941 173.791 174.700 0.055 0.000 1.052 52 T CA -0.796 61.408 62.100 0.173 0.000 1.017 52 T CB 0.537 69.520 68.868 0.192 0.000 1.137 52 T HN 0.411 nan 8.240 nan 0.000 0.511 53 F N 3.143 123.124 119.950 0.052 0.000 2.405 53 F HA 0.257 4.672 4.527 -0.187 0.000 0.358 53 F C 1.969 177.759 175.800 -0.018 0.000 1.151 53 F CA -0.576 57.403 58.000 -0.036 0.000 1.161 53 F CB 0.392 39.363 39.000 -0.047 0.000 1.245 53 F HN 0.776 nan 8.300 nan 0.000 0.545 54 H N 2.079 121.182 119.070 0.056 0.000 2.544 54 H HA 0.198 4.824 4.556 0.117 0.000 0.269 54 H C 0.360 175.722 175.328 0.056 0.000 0.970 54 H CA 0.065 56.146 56.048 0.055 0.000 1.219 54 H CB 0.430 30.209 29.762 0.027 0.000 1.421 54 H HN 0.485 nan 8.280 nan 0.000 0.555 55 R N 1.003 121.251 120.500 -0.421 0.000 2.518 55 R HA 0.464 4.824 4.340 0.033 0.000 0.296 55 R C -2.195 174.018 176.300 -0.146 0.000 1.080 55 R CA -0.435 55.515 56.100 -0.251 0.000 0.922 55 R CB 1.875 31.974 30.300 -0.334 0.000 1.184 55 R HN 0.018 nan 8.270 nan 0.000 0.445 56 V N 6.730 126.622 119.914 -0.036 0.000 2.482 56 V HA 0.484 4.624 4.120 0.033 0.000 0.295 56 V C -0.415 175.689 176.094 0.017 0.000 1.026 56 V CA -0.596 61.700 62.300 -0.008 0.000 0.856 56 V CB 1.920 33.762 31.823 0.031 0.000 1.001 56 V HN 0.680 nan 8.190 nan 0.000 0.424 57 I N 6.653 127.235 120.570 0.020 0.000 2.411 57 I HA 0.391 4.581 4.170 0.033 0.000 0.284 57 I C -2.591 173.592 176.117 0.111 0.000 1.012 57 I CA -2.068 59.293 61.300 0.101 0.000 1.119 57 I CB 2.624 40.764 38.000 0.234 0.000 1.261 57 I HN 0.380 nan 8.210 nan 0.000 0.448 58 P HA -0.018 nan 4.420 nan 0.000 0.266 58 P C 0.532 177.900 177.300 0.114 0.000 1.195 58 P CA 0.456 63.596 63.100 0.068 0.000 0.768 58 P CB 0.630 32.350 31.700 0.033 0.000 0.838 59 S N 0.356 116.123 115.700 0.111 0.000 3.490 59 S HA -0.253 4.237 4.470 0.033 0.000 0.301 59 S C 0.251 175.015 174.600 0.273 0.000 1.233 59 S CA 1.294 59.581 58.200 0.144 0.000 0.914 59 S CB -2.561 60.698 63.200 0.099 0.000 1.047 59 S HN 0.453 nan 8.310 nan 0.000 0.602 60 F N 0.752 120.743 119.950 0.069 0.000 1.879 60 F HA 0.734 5.359 4.527 0.164 0.000 0.225 60 F C -0.230 175.618 175.800 0.081 0.000 1.249 60 F CA 0.923 58.982 58.000 0.100 0.000 1.298 60 F CB 0.113 39.167 39.000 0.091 0.000 1.910 60 F HN 0.663 nan 8.300 nan 0.000 0.214 61 M N 0.219 119.643 119.600 -0.294 0.000 2.895 61 M HA 0.537 5.037 4.480 0.033 0.000 0.271 61 M C -2.036 174.142 176.300 -0.203 0.000 1.174 61 M CA -1.056 54.048 55.300 -0.327 0.000 0.816 61 M CB 1.785 34.035 32.600 -0.584 0.000 1.647 61 M HN 0.023 nan 8.290 nan 0.000 0.506 62 C N 1.412 120.681 119.300 -0.051 0.000 2.319 62 C HA 0.796 5.276 4.460 0.033 0.000 0.323 62 C C -0.566 174.498 174.990 0.122 0.000 1.277 62 C CA -0.357 58.695 59.018 0.056 0.000 1.517 62 C CB 0.935 28.718 27.740 0.072 0.000 2.206 62 C HN 0.860 nan 8.230 nan 0.000 0.486 63 Q N 2.029 121.809 119.800 -0.034 0.000 2.312 63 Q HA 0.772 5.132 4.340 0.033 0.000 0.263 63 Q C -0.594 175.091 176.000 -0.525 0.000 0.995 63 Q CA -0.132 55.510 55.803 -0.268 0.000 0.853 63 Q CB 1.683 30.218 28.738 -0.340 0.000 1.300 63 Q HN 0.950 nan 8.270 nan 0.000 0.448 64 A N 1.418 123.717 122.820 -0.867 0.000 2.534 64 A HA 0.831 5.171 4.320 0.033 0.000 0.300 64 A C 0.185 177.345 177.584 -0.706 0.000 1.223 64 A CA -0.037 51.395 52.037 -1.008 0.000 0.666 64 A CB 0.929 18.730 19.000 -1.998 0.000 1.316 64 A HN 1.208 nan 8.150 nan 0.000 0.468 65 G N -0.621 107.980 108.800 -0.332 0.000 2.179 65 G HA2 -0.133 3.847 3.960 0.033 0.000 0.220 65 G HA3 -0.133 3.847 3.960 0.033 0.000 0.220 65 G C -0.140 174.941 174.900 0.302 0.000 0.990 65 G CA 0.578 45.815 45.100 0.228 0.000 0.646 65 G HN 1.082 nan 8.290 nan 0.000 0.517 66 D N 1.041 121.476 120.400 0.058 0.000 2.517 66 D HA 0.427 5.087 4.640 0.033 0.000 0.220 66 D C 1.497 177.639 176.300 -0.264 0.000 1.158 66 D CA -0.878 53.024 54.000 -0.163 0.000 0.992 66 D CB -0.781 39.841 40.800 -0.297 0.000 1.058 66 D HN 0.361 nan 8.370 nan 0.000 0.516 67 F N 0.664 120.533 119.950 -0.136 0.000 2.789 67 F HA 0.117 4.660 4.527 0.026 0.000 0.300 67 F C 1.780 177.322 175.800 -0.430 0.000 1.132 67 F CA 0.446 58.306 58.000 -0.232 0.000 1.404 67 F CB -0.630 38.388 39.000 0.031 0.000 1.114 67 F HN 0.131 nan 8.300 nan 0.000 0.584 68 T N -2.740 111.405 114.554 -0.682 0.000 2.983 68 T HA 0.108 4.478 4.350 0.033 0.000 0.250 68 T C 1.355 175.846 174.700 -0.349 0.000 1.037 68 T CA 0.811 62.656 62.100 -0.425 0.000 1.142 68 T CB -0.322 68.289 68.868 -0.428 0.000 0.876 68 T HN 0.210 nan 8.240 nan 0.000 0.455 69 N N 0.220 118.676 118.700 -0.406 0.000 2.257 69 N HA 0.167 4.926 4.740 0.033 0.000 0.200 69 N C -0.419 175.031 175.510 -0.101 0.000 1.163 69 N CA 0.232 53.171 53.050 -0.185 0.000 0.891 69 N CB 0.022 38.414 38.487 -0.158 0.000 1.067 69 N HN 0.624 nan 8.380 nan 0.000 0.497 70 H N -0.438 118.566 119.070 -0.110 0.000 2.899 70 H HA -0.159 4.414 4.556 0.029 0.000 0.282 70 H C -0.101 175.131 175.328 -0.160 0.000 1.198 70 H CA 1.149 57.143 56.048 -0.090 0.000 1.140 70 H CB -2.014 27.738 29.762 -0.016 0.000 1.317 70 H HN 0.473 nan 8.280 nan 0.000 0.375 71 N N -2.377 116.174 118.700 -0.249 0.000 1.938 71 N HA 0.222 4.982 4.740 0.033 0.000 0.225 71 N C 1.327 176.570 175.510 -0.444 0.000 1.400 71 N CA 0.640 53.535 53.050 -0.259 0.000 0.772 71 N CB 0.659 39.098 38.487 -0.081 0.000 1.124 71 N HN 0.467 nan 8.380 nan 0.000 0.513 72 G N -0.019 108.361 108.800 -0.701 0.000 2.213 72 G HA2 -0.345 3.635 3.960 0.033 0.000 0.226 72 G HA3 -0.345 3.635 3.960 0.033 0.000 0.226 72 G C 1.025 175.831 174.900 -0.156 0.000 0.992 72 G CA 0.875 45.730 45.100 -0.409 0.000 0.632 72 G HN 0.800 nan 8.290 nan 0.000 0.511 73 T N -0.767 113.694 114.554 -0.155 0.000 3.067 73 T HA 0.491 4.861 4.350 0.033 0.000 0.257 73 T C 1.473 176.104 174.700 -0.114 0.000 1.105 73 T CA 1.318 63.359 62.100 -0.098 0.000 1.104 73 T CB 0.477 69.299 68.868 -0.075 0.000 0.925 73 T HN 1.392 nan 8.240 nan 0.000 0.498 74 G N -0.327 108.370 108.800 -0.173 0.000 2.507 74 G HA2 0.560 4.540 3.960 0.033 0.000 0.271 74 G HA3 0.560 4.540 3.960 0.033 0.000 0.271 74 G C -0.243 174.542 174.900 -0.192 0.000 1.189 74 G CA -0.436 44.537 45.100 -0.211 0.000 0.859 74 G HN 0.689 nan 8.290 nan 0.000 0.542 75 G N -0.311 108.360 108.800 -0.215 0.000 2.728 75 G HA2 0.519 4.499 3.960 0.033 0.000 0.294 75 G HA3 0.519 4.499 3.960 0.033 0.000 0.294 75 G C -1.273 173.507 174.900 -0.199 0.000 1.398 75 G CA -0.640 44.364 45.100 -0.160 0.000 1.183 75 G HN 0.653 nan 8.290 nan 0.000 0.578 76 K N 1.526 121.791 120.400 -0.226 0.000 2.731 76 K HA 0.511 4.851 4.320 0.033 0.000 0.257 76 K C 0.130 176.771 176.600 0.068 0.000 1.032 76 K CA -0.515 55.668 56.287 -0.172 0.000 0.983 76 K CB 1.210 33.471 32.500 -0.397 0.000 1.248 76 K HN 0.760 nan 8.250 nan 0.000 0.484 77 S N 3.183 118.962 115.700 0.132 0.000 2.707 77 S HA 0.270 4.760 4.470 0.033 0.000 0.276 77 S C 1.501 176.129 174.600 0.047 0.000 1.179 77 S CA -0.768 57.517 58.200 0.143 0.000 0.992 77 S CB 0.503 63.847 63.200 0.240 0.000 1.030 77 S HN 0.676 nan 8.310 nan 0.000 0.554 78 I N -2.069 118.369 120.570 -0.219 0.000 2.916 78 I HA 0.041 4.231 4.170 0.033 0.000 0.267 78 I C 0.619 176.521 176.117 -0.360 0.000 1.263 78 I CA 0.875 62.009 61.300 -0.276 0.000 1.471 78 I CB -0.522 37.150 38.000 -0.547 0.000 1.089 78 I HN 0.581 nan 8.210 nan 0.000 0.468 79 Y N 2.249 122.509 120.300 -0.066 0.000 2.458 79 Y HA 0.606 5.175 4.550 0.032 0.000 0.256 79 Y C 1.324 177.231 175.900 0.012 0.000 1.159 79 Y CA -0.195 57.865 58.100 -0.065 0.000 1.261 79 Y CB -0.116 38.242 38.460 -0.171 0.000 1.119 79 Y HN 0.384 nan 8.280 nan 0.000 0.524 80 G N -0.963 107.910 108.800 0.121 0.000 2.331 80 G HA2 -0.159 3.821 3.960 0.033 0.000 0.479 80 G HA3 -0.159 3.821 3.960 0.033 0.000 0.479 80 G C 0.608 175.556 174.900 0.081 0.000 1.262 80 G CA -0.300 44.849 45.100 0.081 0.000 1.029 80 G HN -0.071 nan 8.290 nan 0.000 0.487 81 S N 0.070 115.796 115.700 0.043 0.000 2.370 81 S HA 0.004 4.494 4.470 0.033 0.000 0.226 81 S C 1.218 175.874 174.600 0.093 0.000 1.033 81 S CA 1.923 60.137 58.200 0.024 0.000 1.011 81 S CB -0.162 63.036 63.200 -0.004 0.000 0.852 81 S HN 0.620 nan 8.310 nan 0.000 0.457 82 R N -0.426 120.158 120.500 0.141 0.000 2.795 82 R HA 0.595 4.955 4.340 0.033 0.000 0.275 82 R C -1.331 175.150 176.300 0.303 0.000 0.981 82 R CA -0.697 55.502 56.100 0.165 0.000 0.917 82 R CB 1.761 32.102 30.300 0.067 0.000 1.202 82 R HN 0.283 nan 8.270 nan 0.000 0.469 83 F N -1.102 118.895 119.950 0.078 0.000 2.626 83 F HA 0.724 5.270 4.527 0.032 0.000 0.311 83 F C -2.946 172.862 175.800 0.014 0.000 1.088 83 F CA -3.365 54.667 58.000 0.053 0.000 0.949 83 F CB 0.920 39.983 39.000 0.106 0.000 1.322 83 F HN 0.253 nan 8.300 nan 0.000 0.461 84 P HA 0.097 nan 4.420 nan 0.000 0.272 84 P C -0.966 176.237 177.300 -0.162 0.000 1.230 84 P CA -0.095 62.972 63.100 -0.054 0.000 0.788 84 P CB 0.526 32.224 31.700 -0.004 0.000 0.949 85 D N 1.660 121.959 120.400 -0.169 0.000 2.412 85 D HA -0.062 4.598 4.640 0.033 0.000 0.257 85 D C 1.141 177.275 176.300 -0.276 0.000 1.217 85 D CA 0.479 54.320 54.000 -0.265 0.000 0.897 85 D CB 0.567 41.215 40.800 -0.253 0.000 1.132 85 D HN 0.523 nan 8.370 nan 0.000 0.493 86 E N 2.630 122.687 120.200 -0.239 0.000 2.028 86 E HA -0.187 4.183 4.350 0.033 0.000 0.190 86 E C 0.084 176.550 176.600 -0.225 0.000 0.984 86 E CA 0.910 57.219 56.400 -0.151 0.000 0.800 86 E CB 0.342 30.013 29.700 -0.049 0.000 0.758 86 E HN 0.646 nan 8.360 nan 0.000 0.448 87 N N -2.869 115.613 118.700 -0.363 0.000 3.227 87 N HA 0.106 4.866 4.740 0.033 0.000 0.241 87 N C -1.327 173.839 175.510 -0.574 0.000 1.480 87 N CA -0.663 52.164 53.050 -0.370 0.000 0.886 87 N CB 0.008 38.421 38.487 -0.124 0.000 1.406 87 N HN -0.073 nan 8.380 nan 0.000 0.514 88 F N -0.541 119.433 119.950 0.041 0.000 2.855 88 F HA 0.408 4.952 4.527 0.028 0.000 0.317 88 F C 1.431 177.254 175.800 0.038 0.000 1.169 88 F CA -0.531 57.499 58.000 0.050 0.000 1.299 88 F CB 0.221 39.260 39.000 0.063 0.000 0.962 88 F HN 0.548 nan 8.300 nan 0.000 0.506 89 T N 0.262 114.882 114.554 0.110 0.000 2.737 89 T HA -0.036 4.333 4.350 0.033 0.000 0.265 89 T C 1.079 175.818 174.700 0.065 0.000 1.038 89 T CA 0.970 63.118 62.100 0.079 0.000 1.144 89 T CB -0.109 68.782 68.868 0.038 0.000 0.866 89 T HN 0.040 nan 8.240 nan 0.000 0.434 90 L N 1.805 123.053 121.223 0.041 0.000 2.397 90 L HA 0.267 4.627 4.340 0.033 0.000 0.271 90 L C 0.354 177.215 176.870 -0.014 0.000 1.148 90 L CA -0.398 54.442 54.840 -0.000 0.000 0.825 90 L CB 0.487 42.525 42.059 -0.035 0.000 1.117 90 L HN -0.009 nan 8.230 nan 0.000 0.456 91 K N 0.798 121.178 120.400 -0.032 0.000 2.238 91 K HA 0.372 4.712 4.320 0.033 0.000 0.239 91 K C -0.763 175.770 176.600 -0.112 0.000 0.987 91 K CA -0.939 55.338 56.287 -0.018 0.000 0.857 91 K CB 1.114 33.645 32.500 0.051 0.000 1.154 91 K HN 0.378 nan 8.250 nan 0.000 0.439 92 H N 0.730 119.799 119.070 -0.003 0.000 2.982 92 H HA 0.053 4.624 4.556 0.025 0.000 0.261 92 H C 1.271 176.576 175.328 -0.038 0.000 1.603 92 H CA -0.223 55.798 56.048 -0.045 0.000 1.398 92 H CB -0.272 29.434 29.762 -0.092 0.000 1.693 92 H HN 0.327 nan 8.280 nan 0.000 0.535 93 V N 0.045 119.991 119.914 0.054 0.000 3.235 93 V HA 0.417 4.557 4.120 0.033 0.000 0.259 93 V C 1.116 177.248 176.094 0.064 0.000 1.133 93 V CA 0.921 63.254 62.300 0.055 0.000 1.128 93 V CB -0.200 31.648 31.823 0.042 0.000 0.757 93 V HN 0.700 nan 8.190 nan 0.000 0.469 94 G N -0.714 108.128 108.800 0.070 0.000 2.320 94 G HA2 0.427 4.407 3.960 0.033 0.000 0.296 94 G HA3 0.427 4.407 3.960 0.033 0.000 0.296 94 G C -3.564 171.368 174.900 0.053 0.000 1.306 94 G CA -0.645 44.499 45.100 0.074 0.000 0.836 94 G HN 0.076 nan 8.290 nan 0.000 0.517 95 P HA 0.356 nan 4.420 nan 0.000 0.267 95 P C 1.045 178.304 177.300 -0.068 0.000 1.200 95 P CA 1.996 65.101 63.100 0.009 0.000 0.772 95 P CB 0.969 32.689 31.700 0.033 0.000 0.855 96 G N 0.479 109.154 108.800 -0.209 0.000 2.217 96 G HA2 -0.226 3.754 3.960 0.033 0.000 0.246 96 G HA3 -0.226 3.754 3.960 0.033 0.000 0.246 96 G C 0.120 174.440 174.900 -0.967 0.000 0.990 96 G CA -0.122 44.679 45.100 -0.499 0.000 0.627 96 G HN 0.553 nan 8.290 nan 0.000 0.522 97 V N 1.543 121.053 119.914 -0.674 0.000 2.673 97 V HA 0.412 4.551 4.120 0.033 0.000 0.303 97 V C 0.672 176.456 176.094 -0.517 0.000 1.046 97 V CA 0.474 62.451 62.300 -0.538 0.000 1.126 97 V CB 1.479 33.142 31.823 -0.266 0.000 0.934 97 V HN 0.549 nan 8.190 nan 0.000 0.487 98 L N 5.650 126.502 121.223 -0.619 0.000 2.287 98 L HA 0.726 5.086 4.340 0.033 0.000 0.287 98 L C -0.156 176.135 176.870 -0.964 0.000 1.022 98 L CA 0.845 55.214 54.840 -0.785 0.000 0.814 98 L CB 1.559 43.039 42.059 -0.966 0.000 1.217 98 L HN 0.714 nan 8.230 nan 0.000 0.420 99 S N 5.029 120.233 115.700 -0.826 0.000 2.588 99 S HA 0.706 5.196 4.470 0.033 0.000 0.275 99 S C -0.857 173.765 174.600 0.036 0.000 1.130 99 S CA -0.860 57.044 58.200 -0.494 0.000 0.855 99 S CB 1.157 63.912 63.200 -0.742 0.000 1.116 99 S HN 0.549 nan 8.310 nan 0.000 0.472 100 M N 3.243 123.129 119.600 0.476 0.000 2.185 100 M HA 0.404 4.904 4.480 0.033 0.000 0.357 100 M C 0.623 177.375 176.300 0.754 0.000 1.260 100 M CA -0.328 55.305 55.300 0.555 0.000 1.124 100 M CB 0.315 33.111 32.600 0.327 0.000 1.600 100 M HN 0.813 nan 8.290 nan 0.000 0.467 101 A N 4.615 127.848 122.820 0.687 0.000 2.346 101 A HA 0.546 4.886 4.320 0.033 0.000 0.252 101 A C 0.272 178.091 177.584 0.392 0.000 1.089 101 A CA -0.194 52.181 52.037 0.564 0.000 0.797 101 A CB 0.167 19.379 19.000 0.354 0.000 1.047 101 A HN 0.982 nan 8.150 nan 0.000 0.494 102 N N -2.230 116.661 118.700 0.318 0.000 3.277 102 N HA 0.588 5.348 4.740 0.033 0.000 0.278 102 N C -0.885 174.692 175.510 0.112 0.000 1.544 102 N CA -0.056 53.079 53.050 0.141 0.000 0.869 102 N CB 1.084 39.588 38.487 0.028 0.000 1.584 102 N HN 0.876 nan 8.380 nan 0.000 0.564 103 A N -0.871 121.980 122.820 0.053 0.000 2.959 103 A HA 0.805 5.145 4.320 0.033 0.000 0.280 103 A C 0.655 178.252 177.584 0.022 0.000 0.953 103 A CA 0.203 52.266 52.037 0.045 0.000 1.047 103 A CB -1.204 17.816 19.000 0.033 0.000 1.147 103 A HN 1.784 nan 8.150 nan 0.000 0.489 104 G N 0.128 108.932 108.800 0.007 0.000 2.498 104 G HA2 0.074 4.054 3.960 0.033 0.000 0.651 104 G HA3 0.074 4.054 3.960 0.033 0.000 0.651 104 G C -3.380 171.511 174.900 -0.016 0.000 1.284 104 G CA -0.764 44.333 45.100 -0.006 0.000 0.950 104 G HN 0.210 nan 8.290 nan 0.000 0.511 105 P HA 0.230 nan 4.420 nan 0.000 0.268 105 P C 0.152 177.455 177.300 0.005 0.000 1.204 105 P CA 0.463 63.576 63.100 0.021 0.000 0.768 105 P CB 0.195 31.915 31.700 0.033 0.000 0.842 106 N N 0.211 118.907 118.700 -0.006 0.000 2.740 106 N HA -0.137 4.623 4.740 0.033 0.000 0.248 106 N C -0.114 175.361 175.510 -0.058 0.000 1.062 106 N CA 1.563 54.586 53.050 -0.045 0.000 0.704 106 N CB -1.996 36.484 38.487 -0.012 0.000 0.968 106 N HN 0.597 nan 8.380 nan 0.000 0.547 107 T N -4.075 110.432 114.554 -0.079 0.000 3.442 107 T HA 0.148 4.518 4.350 0.033 0.000 0.295 107 T C 0.183 174.827 174.700 -0.093 0.000 1.007 107 T CA -0.634 61.433 62.100 -0.056 0.000 0.962 107 T CB 0.368 69.226 68.868 -0.017 0.000 1.187 107 T HN 0.047 nan 8.240 nan 0.000 0.490 108 N N 1.316 119.858 118.700 -0.264 0.000 2.458 108 N HA 0.375 5.135 4.740 0.033 0.000 0.258 108 N C 0.760 176.195 175.510 -0.125 0.000 1.219 108 N CA 0.674 53.503 53.050 -0.367 0.000 0.902 108 N CB 1.549 39.386 38.487 -1.082 0.000 1.076 108 N HN 0.594 nan 8.380 nan 0.000 0.455 109 G N 0.231 109.095 108.800 0.107 0.000 2.710 109 G HA2 0.058 4.037 3.960 0.033 0.000 0.198 109 G HA3 0.058 4.037 3.960 0.033 0.000 0.198 109 G C 0.611 175.715 174.900 0.340 0.000 1.797 109 G CA 0.139 45.379 45.100 0.232 0.000 0.759 109 G HN 0.536 nan 8.290 nan 0.000 0.808 110 S N -0.825 115.045 115.700 0.283 0.000 2.593 110 S HA 0.280 4.770 4.470 0.033 0.000 0.235 110 S C 0.725 175.695 174.600 0.616 0.000 1.059 110 S CA -0.127 58.352 58.200 0.464 0.000 0.953 110 S CB 0.174 63.653 63.200 0.465 0.000 0.897 110 S HN 0.388 nan 8.310 nan 0.000 0.507 111 Q N 1.219 121.258 119.800 0.399 0.000 2.373 111 Q HA 0.526 4.886 4.340 0.033 0.000 0.255 111 Q C -0.751 175.560 176.000 0.519 0.000 0.980 111 Q CA -0.064 55.958 55.803 0.365 0.000 0.882 111 Q CB 0.581 29.445 28.738 0.210 0.000 1.249 111 Q HN 0.660 nan 8.270 nan 0.000 0.438 112 F N -0.351 119.787 119.950 0.313 0.000 2.715 112 F HA 0.790 5.376 4.527 0.099 0.000 0.318 112 F C -1.391 174.609 175.800 0.334 0.000 1.141 112 F CA -1.598 56.618 58.000 0.361 0.000 0.950 112 F CB 1.136 40.390 39.000 0.423 0.000 1.374 112 F HN 0.412 nan 8.300 nan 0.000 0.477 113 F N -0.228 119.864 119.950 0.237 0.000 2.613 113 F HA 0.821 5.329 4.527 -0.031 0.000 0.310 113 F C -1.832 174.037 175.800 0.115 0.000 1.085 113 F CA -2.057 55.959 58.000 0.028 0.000 0.945 113 F CB 1.368 40.293 39.000 -0.125 0.000 1.298 113 F HN 0.482 nan 8.300 nan 0.000 0.455 114 I N 2.698 123.387 120.570 0.200 0.000 2.355 114 I HA 0.349 4.539 4.170 0.033 0.000 0.288 114 I C -0.578 175.566 176.117 0.045 0.000 0.999 114 I CA -0.654 60.672 61.300 0.044 0.000 1.163 114 I CB 1.307 39.373 38.000 0.111 0.000 1.316 114 I HN 0.696 nan 8.210 nan 0.000 0.454 115 C N 3.596 122.886 119.300 -0.016 0.000 2.652 115 C HA 0.225 4.705 4.460 0.033 0.000 0.412 115 C C 1.747 176.739 174.990 0.003 0.000 1.294 115 C CA -0.247 58.793 59.018 0.037 0.000 2.127 115 C CB 0.361 28.127 27.740 0.043 0.000 2.691 115 C HN 0.874 nan 8.230 nan 0.000 0.615 116 T N -0.765 113.814 114.554 0.041 0.000 3.084 116 T HA 0.418 4.788 4.350 0.033 0.000 0.270 116 T C -0.016 174.734 174.700 0.083 0.000 1.008 116 T CA 0.103 62.230 62.100 0.045 0.000 0.900 116 T CB -0.032 68.858 68.868 0.036 0.000 1.084 116 T HN 0.654 nan 8.240 nan 0.000 0.538 117 I N 0.204 120.843 120.570 0.115 0.000 3.004 117 I HA 0.415 4.604 4.170 0.033 0.000 0.305 117 I C -1.324 174.852 176.117 0.099 0.000 1.312 117 I CA -1.375 60.006 61.300 0.135 0.000 0.992 117 I CB 2.431 40.561 38.000 0.216 0.000 1.282 117 I HN -0.104 nan 8.210 nan 0.000 0.449 118 K N 2.897 123.347 120.400 0.083 0.000 2.395 118 K HA 0.096 4.436 4.320 0.033 0.000 0.283 118 K C -0.141 176.387 176.600 -0.120 0.000 1.068 118 K CA 0.398 56.704 56.287 0.031 0.000 1.039 118 K CB 0.214 32.753 32.500 0.065 0.000 0.924 118 K HN 0.616 nan 8.250 nan 0.000 0.468 119 T N 1.210 115.574 114.554 -0.318 0.000 3.243 119 T HA 0.062 4.432 4.350 0.033 0.000 0.245 119 T C 0.536 174.621 174.700 -1.026 0.000 1.263 119 T CA -0.668 60.776 62.100 -1.093 0.000 1.228 119 T CB 0.086 68.531 68.868 -0.705 0.000 1.097 119 T HN 0.672 nan 8.240 nan 0.000 0.628 120 D N 1.050 121.148 120.400 -0.504 0.000 2.310 120 D HA -0.156 4.504 4.640 0.033 0.000 0.212 120 D C 1.418 177.669 176.300 -0.082 0.000 0.965 120 D CA 0.267 54.183 54.000 -0.139 0.000 0.879 120 D CB -0.573 40.254 40.800 0.044 0.000 0.921 120 D HN 0.855 nan 8.370 nan 0.000 0.510 121 W N 0.828 122.122 121.300 -0.011 0.000 2.611 121 W HA 0.169 4.842 4.660 0.021 0.000 0.251 121 W C 1.324 177.818 176.519 -0.043 0.000 1.265 121 W CA -0.123 57.203 57.345 -0.030 0.000 1.295 121 W CB -0.710 28.717 29.460 -0.055 0.000 1.129 121 W HN -0.123 nan 8.180 nan 0.000 0.630 122 L N 0.966 121.917 121.223 -0.453 0.000 2.567 122 L HA 0.098 4.458 4.340 0.033 0.000 0.225 122 L C 0.342 177.176 176.870 -0.061 0.000 1.119 122 L CA -0.064 54.587 54.840 -0.315 0.000 0.871 122 L CB -0.784 40.809 42.059 -0.778 0.000 1.036 122 L HN -0.221 nan 8.230 nan 0.000 0.459 123 D N 1.157 121.576 120.400 0.031 0.000 2.488 123 D HA 0.210 4.870 4.640 0.033 0.000 0.238 123 D C 1.312 177.610 176.300 -0.005 0.000 1.138 123 D CA 1.374 55.489 54.000 0.193 0.000 0.873 123 D CB 1.069 41.960 40.800 0.151 0.000 1.183 123 D HN 0.262 nan 8.370 nan 0.000 0.458 124 G N 1.949 110.659 108.800 -0.151 0.000 2.205 124 G HA2 -0.376 3.603 3.960 0.033 0.000 0.261 124 G HA3 -0.376 3.603 3.960 0.033 0.000 0.261 124 G C 1.253 175.402 174.900 -1.252 0.000 0.980 124 G CA 0.740 45.397 45.100 -0.739 0.000 0.632 124 G HN 0.481 nan 8.290 nan 0.000 0.533 125 K N -0.431 119.639 120.400 -0.550 0.000 2.424 125 K HA 0.290 4.630 4.320 0.033 0.000 0.198 125 K C 0.685 177.215 176.600 -0.117 0.000 1.190 125 K CA 0.392 56.469 56.287 -0.350 0.000 0.935 125 K CB 0.328 32.762 32.500 -0.110 0.000 1.087 125 K HN 0.572 nan 8.250 nan 0.000 0.524 126 H N 0.060 119.334 119.070 0.341 0.000 2.466 126 H HA 0.308 4.892 4.556 0.047 0.000 0.338 126 H C -0.786 174.910 175.328 0.615 0.000 1.091 126 H CA -0.907 55.456 56.048 0.524 0.000 1.207 126 H CB 1.877 31.993 29.762 0.590 0.000 1.466 126 H HN -0.275 nan 8.280 nan 0.000 0.493 127 V N 4.682 124.892 119.914 0.493 0.000 2.415 127 V HA -0.011 4.129 4.120 0.033 0.000 0.267 127 V C 0.618 176.877 176.094 0.274 0.000 1.042 127 V CA -0.343 62.120 62.300 0.272 0.000 1.000 127 V CB 0.523 32.371 31.823 0.043 0.000 1.015 127 V HN 0.419 nan 8.190 nan 0.000 0.478 128 V N 7.060 127.035 119.914 0.101 0.000 2.583 128 V HA 0.252 4.392 4.120 0.033 0.000 0.287 128 V C 0.511 176.635 176.094 0.050 0.000 1.051 128 V CA 0.199 62.438 62.300 -0.102 0.000 1.010 128 V CB 0.774 32.404 31.823 -0.322 0.000 0.988 128 V HN 0.944 nan 8.190 nan 0.000 0.478 129 F N 1.458 121.311 119.950 -0.161 0.000 2.960 129 F HA 0.795 5.339 4.527 0.028 0.000 0.345 129 F C 0.367 176.074 175.800 -0.154 0.000 1.147 129 F CA 0.012 57.938 58.000 -0.123 0.000 1.099 129 F CB 0.088 39.039 39.000 -0.081 0.000 1.219 129 F HN 0.651 nan 8.300 nan 0.000 0.525 130 G N -0.254 108.209 108.800 -0.562 0.000 2.341 130 G HA2 0.430 4.410 3.960 0.033 0.000 0.299 130 G HA3 0.430 4.410 3.960 0.033 0.000 0.299 130 G C -2.485 172.223 174.900 -0.319 0.000 1.274 130 G CA -0.640 44.221 45.100 -0.398 0.000 0.853 130 G HN 0.453 nan 8.290 nan 0.000 0.493 131 H N -1.225 117.659 119.070 -0.309 0.000 3.064 131 H HA 0.447 5.032 4.556 0.048 0.000 0.352 131 H C -0.880 174.351 175.328 -0.162 0.000 1.260 131 H CA -0.331 55.583 56.048 -0.223 0.000 1.160 131 H CB 2.176 31.847 29.762 -0.152 0.000 1.879 131 H HN 0.420 nan 8.280 nan 0.000 0.544 132 V N 5.294 125.131 119.914 -0.127 0.000 2.529 132 V HA -0.040 4.100 4.120 0.033 0.000 0.292 132 V C 1.315 177.512 176.094 0.172 0.000 1.028 132 V CA 0.228 62.538 62.300 0.016 0.000 1.074 132 V CB 0.386 32.184 31.823 -0.042 0.000 0.958 132 V HN 0.550 nan 8.190 nan 0.000 0.481 133 I N 1.996 122.618 120.570 0.088 0.000 2.810 133 I HA 0.276 4.466 4.170 0.033 0.000 0.262 133 I C 0.959 177.106 176.117 0.050 0.000 1.131 133 I CA 0.929 62.268 61.300 0.065 0.000 1.453 133 I CB -0.073 37.951 38.000 0.039 0.000 1.161 133 I HN 0.575 nan 8.210 nan 0.000 0.444 134 E N -0.357 119.872 120.200 0.049 0.000 2.408 134 E HA 0.494 4.864 4.350 0.033 0.000 0.275 134 E C -0.023 176.603 176.600 0.043 0.000 0.935 134 E CA 0.172 56.596 56.400 0.040 0.000 0.775 134 E CB 2.399 32.119 29.700 0.033 0.000 1.277 134 E HN 0.198 nan 8.360 nan 0.000 0.455 135 G N 1.918 110.738 108.800 0.034 0.000 2.132 135 G HA2 -0.249 3.731 3.960 0.033 0.000 0.234 135 G HA3 -0.249 3.731 3.960 0.033 0.000 0.234 135 G C 0.934 175.848 174.900 0.023 0.000 0.989 135 G CA 0.425 45.545 45.100 0.033 0.000 0.676 135 G HN 0.338 nan 8.290 nan 0.000 0.522 136 M N 0.431 120.043 119.600 0.020 0.000 2.202 136 M HA -0.030 4.470 4.480 0.033 0.000 0.262 136 M C 1.968 178.268 176.300 0.000 0.000 1.063 136 M CA 1.874 57.178 55.300 0.008 0.000 1.097 136 M CB -0.834 31.776 32.600 0.016 0.000 1.382 136 M HN 0.251 nan 8.290 nan 0.000 0.413 137 D N -0.259 120.144 120.400 0.005 0.000 2.178 137 D HA -0.097 4.563 4.640 0.033 0.000 0.201 137 D C 2.184 178.482 176.300 -0.004 0.000 0.980 137 D CA 0.951 54.951 54.000 -0.000 0.000 0.842 137 D CB -0.144 40.658 40.800 0.004 0.000 0.948 137 D HN 0.191 nan 8.370 nan 0.000 0.472 138 V N 0.502 120.417 119.914 0.002 0.000 2.358 138 V HA -0.177 3.963 4.120 0.033 0.000 0.246 138 V C 2.645 178.718 176.094 -0.034 0.000 1.047 138 V CA 0.839 63.139 62.300 -0.001 0.000 1.035 138 V CB -0.413 31.420 31.823 0.016 0.000 0.658 138 V HN 0.058 nan 8.190 nan 0.000 0.452 139 V N -0.075 119.814 119.914 -0.042 0.000 2.332 139 V HA -0.243 3.897 4.120 0.033 0.000 0.248 139 V C 2.624 178.675 176.094 -0.071 0.000 1.055 139 V CA 1.744 63.997 62.300 -0.079 0.000 1.038 139 V CB -0.735 31.058 31.823 -0.049 0.000 0.651 139 V HN 0.469 nan 8.190 nan 0.000 0.450 140 K N 0.415 120.788 120.400 -0.044 0.000 2.097 140 K HA -0.141 4.199 4.320 0.033 0.000 0.206 140 K C 2.075 178.635 176.600 -0.065 0.000 1.049 140 K CA 1.253 57.512 56.287 -0.046 0.000 0.933 140 K CB -0.380 32.101 32.500 -0.033 0.000 0.717 140 K HN 0.489 nan 8.250 nan 0.000 0.442 141 K N 0.595 120.966 120.400 -0.048 0.000 2.057 141 K HA -0.028 4.312 4.320 0.033 0.000 0.207 141 K C 2.298 178.902 176.600 0.008 0.000 1.049 141 K CA 1.058 57.320 56.287 -0.042 0.000 0.931 141 K CB -0.228 32.297 32.500 0.042 0.000 0.714 141 K HN 0.050 nan 8.250 nan 0.000 0.440 142 I N 1.318 121.889 120.570 0.002 0.000 2.163 142 I HA -0.312 3.878 4.170 0.033 0.000 0.243 142 I C 2.650 178.765 176.117 -0.003 0.000 1.085 142 I CA 1.402 62.697 61.300 -0.009 0.000 1.347 142 I CB -0.305 37.505 38.000 -0.316 0.000 1.044 142 I HN 0.290 nan 8.210 nan 0.000 0.408 143 E N 0.970 121.132 120.200 -0.064 0.000 2.130 143 E HA -0.289 4.081 4.350 0.033 0.000 0.196 143 E C 2.193 178.755 176.600 -0.064 0.000 0.998 143 E CA 1.833 58.203 56.400 -0.049 0.000 0.806 143 E CB -0.030 29.644 29.700 -0.045 0.000 0.738 143 E HN 0.539 nan 8.360 nan 0.000 0.459 144 S N -0.650 114.958 115.700 -0.154 0.000 2.474 144 S HA -0.106 4.384 4.470 0.033 0.000 0.235 144 S C 1.290 175.667 174.600 -0.371 0.000 0.997 144 S CA 0.536 58.565 58.200 -0.286 0.000 0.949 144 S CB -0.349 62.599 63.200 -0.421 0.000 0.766 144 S HN 0.278 nan 8.310 nan 0.000 0.517 145 F N 2.028 121.962 119.950 -0.026 0.000 2.693 145 F HA 0.475 5.009 4.527 0.011 0.000 0.303 145 F C 1.641 177.437 175.800 -0.007 0.000 1.097 145 F CA -0.490 57.501 58.000 -0.015 0.000 1.330 145 F CB -0.287 38.703 39.000 -0.018 0.000 1.067 145 F HN 0.318 nan 8.300 nan 0.000 0.565 146 G N -0.416 108.445 108.800 0.101 0.000 2.583 146 G HA2 0.572 4.551 3.960 0.033 0.000 0.280 146 G HA3 0.572 4.551 3.960 0.033 0.000 0.280 146 G C -0.600 174.332 174.900 0.053 0.000 1.376 146 G CA -0.011 45.134 45.100 0.076 0.000 1.043 146 G HN 0.196 nan 8.290 nan 0.000 0.538 147 S N -2.332 113.397 115.700 0.049 0.000 2.615 147 S HA 0.340 4.830 4.470 0.033 0.000 0.269 147 S C 0.695 175.323 174.600 0.045 0.000 1.161 147 S CA -0.196 58.029 58.200 0.041 0.000 0.817 147 S CB 1.796 65.021 63.200 0.041 0.000 1.131 147 S HN 0.718 nan 8.310 nan 0.000 0.467 148 K N 0.848 121.270 120.400 0.037 0.000 2.103 148 K HA -0.113 4.226 4.320 0.033 0.000 0.207 148 K C 1.959 178.585 176.600 0.043 0.000 1.048 148 K CA 2.077 58.388 56.287 0.039 0.000 0.930 148 K CB -0.557 31.955 32.500 0.019 0.000 0.716 148 K HN 0.705 nan 8.250 nan 0.000 0.444 149 S N -1.177 114.546 115.700 0.038 0.000 2.474 149 S HA 0.042 4.532 4.470 0.033 0.000 0.235 149 S C 1.523 176.152 174.600 0.049 0.000 0.997 149 S CA 0.856 59.079 58.200 0.038 0.000 0.949 149 S CB -0.113 63.107 63.200 0.033 0.000 0.766 149 S HN 0.622 nan 8.310 nan 0.000 0.517 150 G N 1.369 110.201 108.800 0.053 0.000 2.241 150 G HA2 -0.310 3.670 3.960 0.033 0.000 0.244 150 G HA3 -0.310 3.670 3.960 0.033 0.000 0.244 150 G C 0.183 175.111 174.900 0.046 0.000 0.998 150 G CA 0.069 45.197 45.100 0.046 0.000 0.621 150 G HN 0.771 nan 8.290 nan 0.000 0.519 151 R N 2.061 122.594 120.500 0.054 0.000 2.442 151 R HA 0.458 4.818 4.340 0.033 0.000 0.291 151 R C 0.922 177.263 176.300 0.069 0.000 1.069 151 R CA 0.640 56.777 56.100 0.061 0.000 1.022 151 R CB 0.196 30.528 30.300 0.055 0.000 0.976 151 R HN 0.382 nan 8.270 nan 0.000 0.443 152 T N 0.633 115.234 114.554 0.079 0.000 2.913 152 T HA 0.119 4.489 4.350 0.033 0.000 0.287 152 T C 1.189 175.945 174.700 0.094 0.000 1.008 152 T CA -0.364 61.794 62.100 0.098 0.000 1.067 152 T CB 1.668 70.596 68.868 0.099 0.000 0.996 152 T HN 0.649 nan 8.240 nan 0.000 0.513 153 S N 0.655 116.437 115.700 0.137 0.000 2.524 153 S HA 0.251 4.741 4.470 0.033 0.000 0.216 153 S C 0.459 175.109 174.600 0.082 0.000 0.987 153 S CA -0.258 58.018 58.200 0.128 0.000 0.909 153 S CB -0.253 63.053 63.200 0.177 0.000 0.781 153 S HN 0.743 nan 8.310 nan 0.000 0.521 154 K N 0.582 120.988 120.400 0.009 0.000 2.509 154 K HA 0.383 4.723 4.320 0.033 0.000 0.266 154 K C -1.389 175.140 176.600 -0.120 0.000 0.987 154 K CA -0.801 55.407 56.287 -0.133 0.000 0.868 154 K CB 1.947 34.200 32.500 -0.411 0.000 1.421 154 K HN -0.045 nan 8.250 nan 0.000 0.444 155 K N 2.701 123.040 120.400 -0.101 0.000 2.310 155 K HA 0.171 4.511 4.320 0.033 0.000 0.290 155 K C -0.613 175.952 176.600 -0.059 0.000 1.077 155 K CA -0.307 55.955 56.287 -0.042 0.000 0.922 155 K CB 0.325 32.810 32.500 -0.024 0.000 1.057 155 K HN 0.366 nan 8.250 nan 0.000 0.479 156 I N 5.967 126.542 120.570 0.010 0.000 2.306 156 I HA 0.195 4.385 4.170 0.033 0.000 0.288 156 I C -0.228 175.987 176.117 0.164 0.000 1.036 156 I CA -0.724 60.602 61.300 0.042 0.000 1.221 156 I CB 0.997 39.041 38.000 0.072 0.000 1.385 156 I HN 0.261 nan 8.210 nan 0.000 0.472 157 V N 7.280 127.272 119.914 0.130 0.000 2.555 157 V HA 0.423 4.563 4.120 0.033 0.000 0.302 157 V C 0.477 176.686 176.094 0.193 0.000 1.038 157 V CA -0.710 61.683 62.300 0.154 0.000 0.887 157 V CB 2.685 34.561 31.823 0.088 0.000 0.991 157 V HN 0.416 nan 8.190 nan 0.000 0.434 158 I N 4.400 125.100 120.570 0.216 0.000 2.357 158 I HA 0.046 4.236 4.170 0.033 0.000 0.300 158 I C 1.597 177.799 176.117 0.142 0.000 1.159 158 I CA 0.157 61.579 61.300 0.203 0.000 1.339 158 I CB 0.443 38.559 38.000 0.192 0.000 1.458 158 I HN 0.776 nan 8.210 nan 0.000 0.577 159 T N 2.382 117.013 114.554 0.129 0.000 2.746 159 T HA -0.123 4.247 4.350 0.033 0.000 0.267 159 T C 0.541 175.301 174.700 0.101 0.000 1.039 159 T CA 1.107 63.267 62.100 0.101 0.000 1.142 159 T CB -0.116 68.808 68.868 0.093 0.000 0.866 159 T HN 0.536 nan 8.240 nan 0.000 0.444 160 D N -0.946 119.530 120.400 0.127 0.000 2.602 160 D HA 0.532 5.191 4.640 0.033 0.000 0.236 160 D C -1.243 175.088 176.300 0.053 0.000 1.209 160 D CA -0.770 53.308 54.000 0.130 0.000 0.831 160 D CB 1.819 42.759 40.800 0.233 0.000 1.478 160 D HN 0.405 nan 8.370 nan 0.000 0.438 161 C N 0.319 119.517 119.300 -0.171 0.000 3.312 161 C HA 1.109 5.589 4.460 0.033 0.000 0.332 161 C C 0.082 174.580 174.990 -0.820 0.000 1.340 161 C CA 0.013 58.655 59.018 -0.626 0.000 1.265 161 C CB 1.094 28.671 27.740 -0.271 0.000 1.563 161 C HN 0.896 nan 8.230 nan 0.000 0.471 162 G N 0.584 108.745 108.800 -1.064 0.000 2.323 162 G HA2 0.558 4.538 3.960 0.033 0.000 0.291 162 G HA3 0.558 4.538 3.960 0.033 0.000 0.291 162 G C -2.097 172.671 174.900 -0.220 0.000 1.278 162 G CA -0.042 44.775 45.100 -0.472 0.000 0.860 162 G HN 1.425 nan 8.290 nan 0.000 0.504 163 Q N -0.908 118.919 119.800 0.045 0.000 2.301 163 Q HA 0.783 5.143 4.340 0.033 0.000 0.267 163 Q C -0.511 175.610 176.000 0.203 0.000 1.035 163 Q CA -0.994 54.880 55.803 0.117 0.000 0.856 163 Q CB 2.283 31.052 28.738 0.051 0.000 1.337 163 Q HN 0.447 nan 8.270 nan 0.000 0.450 164 L N 0.724 122.052 121.223 0.174 0.000 2.858 164 L HA 0.209 4.569 4.340 0.033 0.000 0.251 164 L C 0.328 177.240 176.870 0.071 0.000 1.149 164 L CA -0.047 54.868 54.840 0.125 0.000 0.955 164 L CB 0.923 43.055 42.059 0.121 0.000 1.289 164 L HN 0.819 nan 8.230 nan 0.000 0.542 165 S N 0.000 115.739 115.700 0.064 0.000 2.498 165 S HA 0.000 4.490 4.470 0.033 0.000 0.327 165 S CA 0.000 58.225 58.200 0.042 0.000 1.107 165 S CB 0.000 63.225 63.200 0.041 0.000 0.593 165 S HN 0.000 nan 8.310 nan 0.000 0.517