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 1zis_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNIIQGNLVG TGLKIGIVVG RFNDFITSKL LSGAEDALLR HGVDTNDIDV DATA SEQUENCE AWVPGAFEIP FAAKKMAETK KYDAIITLGT VIRGATTHYD YVCNEAAKGI DATA SEQUENCE AQAANTTGVP VIFGIVTTEN IEQAIERAGT KAGNKGVDCA VSAIEMANLN DATA SEQUENCE RSFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 N N 1.884 120.586 118.700 0.003 0.000 2.417 2 N HA 0.528 5.268 4.740 -0.000 0.000 0.274 2 N C -1.405 174.104 175.510 -0.001 0.000 0.987 2 N CA -0.470 52.579 53.050 -0.002 0.000 0.912 2 N CB 1.772 40.256 38.487 -0.004 0.000 1.177 2 N HN 0.435 nan 8.380 nan 0.000 0.490 3 I N 2.806 123.373 120.570 -0.006 0.000 2.428 3 I HA 0.394 4.564 4.170 -0.000 0.000 0.289 3 I C 0.597 176.703 176.117 -0.019 0.000 1.019 3 I CA -0.526 60.771 61.300 -0.005 0.000 1.351 3 I CB 0.522 38.520 38.000 -0.003 0.000 1.412 3 I HN 0.328 nan 8.210 nan 0.000 0.513 4 I N 6.086 126.646 120.570 -0.018 0.000 2.439 4 I HA 0.356 4.526 4.170 -0.000 0.000 0.285 4 I C 0.050 176.151 176.117 -0.026 0.000 1.021 4 I CA -0.395 60.874 61.300 -0.051 0.000 1.091 4 I CB 1.442 39.398 38.000 -0.075 0.000 1.242 4 I HN 0.586 nan 8.210 nan 0.000 0.439 5 Q N 3.330 123.110 119.800 -0.034 0.000 3.156 5 Q HA 0.806 5.146 4.340 -0.000 0.000 0.301 5 Q C -0.338 175.653 176.000 -0.015 0.000 1.026 5 Q CA -1.162 54.635 55.803 -0.010 0.000 0.827 5 Q CB 2.697 31.433 28.738 -0.004 0.000 1.490 5 Q HN 0.740 nan 8.270 nan 0.000 0.492 6 G N 1.526 110.327 108.800 0.003 0.000 2.733 6 G HA2 0.288 4.248 3.960 -0.000 0.000 0.289 6 G HA3 0.288 4.248 3.960 -0.000 0.000 0.289 6 G C -1.112 173.796 174.900 0.013 0.000 1.473 6 G CA -0.580 44.524 45.100 0.006 0.000 1.123 6 G HN 0.531 nan 8.290 nan 0.000 0.544 7 N N 1.745 120.453 118.700 0.013 0.000 2.379 7 N HA 0.197 4.937 4.740 -0.000 0.000 0.260 7 N C 0.021 175.556 175.510 0.043 0.000 1.254 7 N CA -0.672 52.393 53.050 0.025 0.000 0.958 7 N CB 1.419 39.917 38.487 0.019 0.000 1.208 7 N HN 0.150 nan 8.380 nan 0.000 0.532 8 L N 0.993 122.258 121.223 0.070 0.000 2.928 8 L HA 0.276 4.616 4.340 -0.000 0.000 0.236 8 L C -0.147 176.825 176.870 0.171 0.000 1.290 8 L CA -0.287 54.633 54.840 0.133 0.000 1.099 8 L CB -0.922 41.266 42.059 0.216 0.000 1.437 8 L HN 0.309 nan 8.230 nan 0.000 0.493 9 V N 0.419 120.387 119.914 0.091 0.000 2.368 9 V HA 0.336 4.456 4.120 -0.000 0.000 0.266 9 V C 1.505 177.643 176.094 0.072 0.000 1.045 9 V CA -0.055 62.290 62.300 0.074 0.000 0.899 9 V CB 1.120 32.965 31.823 0.037 0.000 1.006 9 V HN 0.524 nan 8.190 nan 0.000 0.470 10 G N 3.082 111.940 108.800 0.098 0.000 2.880 10 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.209 10 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.209 10 G C 0.769 175.700 174.900 0.051 0.000 1.157 10 G CA 0.034 45.178 45.100 0.074 0.000 0.779 10 G HN 0.590 nan 8.290 nan 0.000 0.539 11 T N 1.079 115.659 114.554 0.044 0.000 2.866 11 T HA 0.358 4.708 4.350 -0.000 0.000 0.293 11 T C 1.563 176.278 174.700 0.024 0.000 1.005 11 T CA 1.364 63.482 62.100 0.030 0.000 1.162 11 T CB 0.514 69.394 68.868 0.021 0.000 0.968 11 T HN 0.909 nan 8.240 nan 0.000 0.530 12 G N 2.803 111.616 108.800 0.022 0.000 2.199 12 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.254 12 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.254 12 G C 0.175 175.088 174.900 0.022 0.000 0.982 12 G CA -0.198 44.912 45.100 0.018 0.000 0.632 12 G HN 0.667 nan 8.290 nan 0.000 0.529 13 L N 0.161 121.402 121.223 0.029 0.000 2.417 13 L HA 0.522 4.862 4.340 -0.000 0.000 0.268 13 L C 0.719 177.618 176.870 0.048 0.000 1.158 13 L CA -0.257 54.605 54.840 0.036 0.000 0.819 13 L CB 1.131 43.212 42.059 0.037 0.000 1.112 13 L HN 0.050 nan 8.230 nan 0.000 0.458 14 K N 3.160 123.599 120.400 0.066 0.000 2.425 14 K HA 0.493 4.813 4.320 -0.000 0.000 0.259 14 K C -1.155 175.562 176.600 0.195 0.000 0.978 14 K CA -0.563 55.790 56.287 0.109 0.000 0.883 14 K CB 1.012 33.548 32.500 0.060 0.000 1.110 14 K HN 0.311 nan 8.250 nan 0.000 0.436 15 I N 2.489 123.160 120.570 0.168 0.000 2.441 15 I HA 0.388 4.558 4.170 -0.000 0.000 0.295 15 I C 0.657 176.758 176.117 -0.026 0.000 0.994 15 I CA -0.694 60.658 61.300 0.087 0.000 1.144 15 I CB 1.460 39.465 38.000 0.010 0.000 1.314 15 I HN 0.646 nan 8.210 nan 0.000 0.445 16 G N 6.433 115.042 108.800 -0.320 0.000 2.415 16 G HA2 0.771 4.731 3.960 -0.000 0.000 0.327 16 G HA3 0.771 4.731 3.960 -0.000 0.000 0.327 16 G C -0.840 173.839 174.900 -0.369 0.000 1.182 16 G CA -0.399 44.291 45.100 -0.683 0.000 0.924 16 G HN 0.461 nan 8.290 nan 0.000 0.470 17 I N 1.411 121.802 120.570 -0.299 0.000 2.498 17 I HA 0.341 4.511 4.170 -0.000 0.000 0.290 17 I C -0.709 175.252 176.117 -0.260 0.000 1.032 17 I CA -1.088 60.067 61.300 -0.242 0.000 1.073 17 I CB 2.596 40.468 38.000 -0.214 0.000 1.251 17 I HN 0.076 nan 8.210 nan 0.000 0.426 18 V N 6.736 126.508 119.914 -0.236 0.000 2.378 18 V HA 0.439 4.559 4.120 -0.000 0.000 0.288 18 V C -0.171 175.757 176.094 -0.278 0.000 1.016 18 V CA -0.624 61.543 62.300 -0.222 0.000 0.840 18 V CB 1.841 33.590 31.823 -0.123 0.000 0.994 18 V HN 0.415 nan 8.190 nan 0.000 0.431 19 V N 3.320 122.963 119.914 -0.452 0.000 2.555 19 V HA 0.749 4.869 4.120 -0.000 0.000 0.302 19 V C 0.742 176.678 176.094 -0.262 0.000 1.038 19 V CA -0.535 61.442 62.300 -0.539 0.000 0.887 19 V CB 1.979 33.081 31.823 -1.201 0.000 0.991 19 V HN 0.898 nan 8.190 nan 0.000 0.434 20 G N 2.470 111.256 108.800 -0.024 0.000 2.372 20 G HA2 0.381 4.341 3.960 -0.000 0.000 0.283 20 G HA3 0.381 4.341 3.960 -0.000 0.000 0.283 20 G C 0.590 175.750 174.900 0.434 0.000 1.177 20 G CA -0.498 44.726 45.100 0.207 0.000 0.842 20 G HN 0.748 nan 8.290 nan 0.000 0.503 21 R N 1.261 122.063 120.500 0.504 0.000 2.090 21 R HA -0.042 4.298 4.340 -0.000 0.000 0.228 21 R C 0.503 176.988 176.300 0.309 0.000 1.110 21 R CA 0.117 56.473 56.100 0.426 0.000 0.973 21 R CB -0.146 30.284 30.300 0.217 0.000 0.869 21 R HN 0.463 nan 8.270 nan 0.000 0.440 22 F N 3.209 123.267 119.950 0.181 0.000 2.623 22 F HA -0.098 4.429 4.527 -0.000 0.000 0.383 22 F C 0.687 176.577 175.800 0.151 0.000 1.077 22 F CA 0.324 58.410 58.000 0.143 0.000 1.268 22 F CB 0.157 39.238 39.000 0.134 0.000 1.053 22 F HN 0.187 nan 8.300 nan 0.000 0.571 23 N N 2.578 121.472 118.700 0.323 0.000 2.747 23 N HA -0.240 4.500 4.740 -0.000 0.000 0.249 23 N C 0.883 176.558 175.510 0.274 0.000 1.107 23 N CA 1.050 54.287 53.050 0.313 0.000 0.707 23 N CB -1.060 37.662 38.487 0.391 0.000 1.054 23 N HN 0.806 nan 8.380 nan 0.000 0.555 24 D N -0.654 119.886 120.400 0.233 0.000 2.311 24 D HA -0.199 4.441 4.640 -0.000 0.000 0.212 24 D C 1.557 177.983 176.300 0.210 0.000 0.972 24 D CA 0.521 54.665 54.000 0.241 0.000 0.887 24 D CB -0.686 40.205 40.800 0.150 0.000 0.915 24 D HN 0.524 nan 8.370 nan 0.000 0.497 25 F N 0.991 120.985 119.950 0.073 0.000 2.202 25 F HA -0.168 4.359 4.527 -0.000 0.000 0.301 25 F C 2.012 177.853 175.800 0.067 0.000 1.082 25 F CA 1.247 59.279 58.000 0.054 0.000 1.313 25 F CB 0.127 39.151 39.000 0.039 0.000 1.024 25 F HN -0.123 nan 8.300 nan 0.000 0.495 26 I N -0.350 120.379 120.570 0.264 0.000 2.681 26 I HA -0.126 4.044 4.170 -0.000 0.000 0.247 26 I C 2.656 178.832 176.117 0.099 0.000 1.091 26 I CA 1.576 62.975 61.300 0.164 0.000 1.442 26 I CB -1.789 36.333 38.000 0.203 0.000 1.219 26 I HN 0.186 nan 8.210 nan 0.000 0.451 27 T N 0.042 114.681 114.554 0.142 0.000 2.778 27 T HA -0.188 4.162 4.350 -0.000 0.000 0.269 27 T C 2.048 176.819 174.700 0.118 0.000 1.050 27 T CA 2.002 64.171 62.100 0.115 0.000 1.137 27 T CB -0.827 68.137 68.868 0.160 0.000 0.860 27 T HN 0.398 nan 8.240 nan 0.000 0.468 28 S N 1.652 117.461 115.700 0.182 0.000 2.382 28 S HA -0.057 4.413 4.470 -0.000 0.000 0.228 28 S C 2.077 176.715 174.600 0.063 0.000 1.027 28 S CA 0.548 58.862 58.200 0.190 0.000 0.991 28 S CB -0.387 62.902 63.200 0.148 0.000 0.823 28 S HN 0.331 nan 8.310 nan 0.000 0.469 29 K N 1.316 121.717 120.400 0.002 0.000 2.217 29 K HA 0.231 4.551 4.320 -0.000 0.000 0.202 29 K C 2.047 178.638 176.600 -0.014 0.000 1.051 29 K CA 0.593 56.863 56.287 -0.027 0.000 0.952 29 K CB -0.674 31.789 32.500 -0.062 0.000 0.736 29 K HN 0.451 nan 8.250 nan 0.000 0.453 30 L N 0.252 121.470 121.223 -0.009 0.000 2.056 30 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 30 L C 2.343 179.186 176.870 -0.045 0.000 1.078 30 L CA 0.512 55.333 54.840 -0.031 0.000 0.749 30 L CB -0.433 41.601 42.059 -0.041 0.000 0.901 30 L HN 0.080 nan 8.230 nan 0.000 0.433 31 L N 0.034 121.232 121.223 -0.042 0.000 2.017 31 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 31 L C 2.811 179.666 176.870 -0.025 0.000 1.073 31 L CA 2.316 57.120 54.840 -0.061 0.000 0.745 31 L CB -0.695 41.330 42.059 -0.056 0.000 0.894 31 L HN 0.358 nan 8.230 nan 0.000 0.432 32 S N -1.059 114.643 115.700 0.004 0.000 2.399 32 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 32 S C 2.112 176.709 174.600 -0.005 0.000 1.022 32 S CA 0.775 58.979 58.200 0.007 0.000 0.983 32 S CB -1.597 61.610 63.200 0.011 0.000 0.803 32 S HN 0.512 nan 8.310 nan 0.000 0.480 33 G N 1.575 110.367 108.800 -0.014 0.000 2.418 33 G HA2 0.071 4.031 3.960 -0.000 0.000 0.217 33 G HA3 0.071 4.031 3.960 -0.000 0.000 0.217 33 G C 1.690 176.578 174.900 -0.020 0.000 1.158 33 G CA 0.825 45.916 45.100 -0.015 0.000 0.771 33 G HN 0.782 nan 8.290 nan 0.000 0.545 34 A N 0.769 123.567 122.820 -0.036 0.000 1.902 34 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 34 A C 2.145 179.709 177.584 -0.033 0.000 1.181 34 A CA 2.046 54.054 52.037 -0.049 0.000 0.623 34 A CB -0.506 18.451 19.000 -0.072 0.000 0.818 34 A HN 0.515 nan 8.150 nan 0.000 0.443 35 E N -0.019 120.168 120.200 -0.022 0.000 2.023 35 E HA -0.310 4.040 4.350 -0.000 0.000 0.196 35 E C 1.767 178.373 176.600 0.011 0.000 1.003 35 E CA 1.739 58.136 56.400 -0.006 0.000 0.809 35 E CB -0.344 29.358 29.700 0.004 0.000 0.755 35 E HN 0.569 nan 8.360 nan 0.000 0.449 36 D N -0.251 120.157 120.400 0.014 0.000 2.116 36 D HA -0.193 4.447 4.640 -0.000 0.000 0.193 36 D C 1.888 178.218 176.300 0.051 0.000 0.998 36 D CA 2.057 56.073 54.000 0.028 0.000 0.836 36 D CB -0.227 40.587 40.800 0.022 0.000 0.951 36 D HN 0.333 nan 8.370 nan 0.000 0.449 37 A N 0.019 122.864 122.820 0.042 0.000 1.883 37 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 37 A C 2.425 180.070 177.584 0.103 0.000 1.186 37 A CA 1.324 53.406 52.037 0.076 0.000 0.624 37 A CB -0.920 18.073 19.000 -0.012 0.000 0.822 37 A HN 0.383 nan 8.150 nan 0.000 0.444 38 L N -0.613 120.624 121.223 0.025 0.000 2.017 38 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 38 L C 2.648 179.569 176.870 0.085 0.000 1.073 38 L CA 1.220 56.077 54.840 0.028 0.000 0.745 38 L CB -0.610 41.449 42.059 0.000 0.000 0.894 38 L HN 0.396 nan 8.230 nan 0.000 0.432 39 L N -0.531 120.732 121.223 0.066 0.000 1.989 39 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 39 L C 2.629 179.540 176.870 0.069 0.000 1.071 39 L CA 1.435 56.309 54.840 0.058 0.000 0.749 39 L CB -0.611 41.472 42.059 0.039 0.000 0.890 39 L HN 0.218 nan 8.230 nan 0.000 0.431 40 R N -1.005 119.545 120.500 0.084 0.000 2.341 40 R HA -0.131 4.209 4.340 -0.000 0.000 0.213 40 R C 1.245 177.536 176.300 -0.014 0.000 1.082 40 R CA 0.631 56.756 56.100 0.042 0.000 1.017 40 R CB -0.252 30.072 30.300 0.040 0.000 0.860 40 R HN 0.439 nan 8.270 nan 0.000 0.473 41 H N -1.670 117.401 119.070 0.002 0.000 2.652 41 H HA 0.213 4.769 4.556 -0.000 0.000 0.274 41 H C 1.090 176.420 175.328 0.003 0.000 1.021 41 H CA 0.619 56.668 56.048 0.002 0.000 1.187 41 H CB 1.293 31.056 29.762 0.002 0.000 1.505 41 H HN 0.349 nan 8.280 nan 0.000 0.530 42 G N -0.051 108.798 108.800 0.082 0.000 2.179 42 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 42 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 42 G C 0.004 174.934 174.900 0.051 0.000 0.990 42 G CA 0.145 45.275 45.100 0.051 0.000 0.646 42 G HN 0.195 nan 8.290 nan 0.000 0.517 43 V N 1.457 121.408 119.914 0.062 0.000 2.614 43 V HA 0.436 4.556 4.120 -0.000 0.000 0.291 43 V C 0.591 176.708 176.094 0.038 0.000 1.049 43 V CA 0.139 62.467 62.300 0.047 0.000 1.038 43 V CB 1.605 33.455 31.823 0.044 0.000 0.980 43 V HN 0.410 nan 8.190 nan 0.000 0.481 44 D N 2.988 123.408 120.400 0.034 0.000 2.312 44 D HA 0.094 4.734 4.640 -0.000 0.000 0.252 44 D C 1.306 177.625 176.300 0.032 0.000 1.150 44 D CA 0.310 54.327 54.000 0.029 0.000 0.870 44 D CB 1.688 42.503 40.800 0.025 0.000 1.153 44 D HN 0.631 nan 8.370 nan 0.000 0.457 45 T N 2.949 117.520 114.554 0.030 0.000 2.760 45 T HA -0.260 4.090 4.350 -0.000 0.000 0.269 45 T C 1.205 175.926 174.700 0.035 0.000 1.047 45 T CA 2.157 64.275 62.100 0.031 0.000 1.139 45 T CB -0.315 68.569 68.868 0.028 0.000 0.855 45 T HN 0.497 nan 8.240 nan 0.000 0.471 46 N N 0.698 119.419 118.700 0.034 0.000 2.457 46 N HA 0.022 4.762 4.740 -0.000 0.000 0.180 46 N C 0.949 176.486 175.510 0.046 0.000 1.050 46 N CA 0.738 53.811 53.050 0.037 0.000 0.906 46 N CB 0.126 38.630 38.487 0.029 0.000 0.968 46 N HN 0.392 nan 8.380 nan 0.000 0.445 47 D N 0.245 120.674 120.400 0.047 0.000 2.319 47 D HA 0.115 4.755 4.640 -0.000 0.000 0.230 47 D C -0.232 176.123 176.300 0.092 0.000 1.094 47 D CA 0.339 54.376 54.000 0.061 0.000 0.856 47 D CB 0.373 41.202 40.800 0.049 0.000 0.915 47 D HN 0.322 nan 8.370 nan 0.000 0.517 48 I N 1.365 121.981 120.570 0.078 0.000 2.382 48 I HA 0.164 4.334 4.170 -0.000 0.000 0.286 48 I C -0.480 175.678 176.117 0.069 0.000 1.002 48 I CA -0.729 60.611 61.300 0.066 0.000 1.135 48 I CB 1.663 39.680 38.000 0.029 0.000 1.288 48 I HN -0.388 nan 8.210 nan 0.000 0.448 49 D N 6.504 126.950 120.400 0.077 0.000 2.256 49 D HA 0.413 5.053 4.640 -0.000 0.000 0.240 49 D C -0.483 175.785 176.300 -0.053 0.000 1.062 49 D CA -0.222 53.814 54.000 0.060 0.000 0.832 49 D CB 2.882 43.788 40.800 0.176 0.000 1.135 49 D HN 0.049 nan 8.370 nan 0.000 0.484 50 V N 1.290 121.185 119.914 -0.031 0.000 2.417 50 V HA 0.703 4.823 4.120 -0.000 0.000 0.291 50 V C -0.006 176.045 176.094 -0.072 0.000 1.024 50 V CA -0.798 61.438 62.300 -0.107 0.000 0.861 50 V CB 1.535 33.300 31.823 -0.097 0.000 0.985 50 V HN 0.689 nan 8.190 nan 0.000 0.436 51 A N 4.549 127.282 122.820 -0.146 0.000 2.318 51 A HA 0.769 5.089 4.320 -0.000 0.000 0.317 51 A C -1.374 176.150 177.584 -0.099 0.000 1.159 51 A CA -0.509 51.507 52.037 -0.035 0.000 0.799 51 A CB 0.654 19.651 19.000 -0.005 0.000 1.194 51 A HN 0.805 nan 8.150 nan 0.000 0.479 52 W N 2.066 123.388 121.300 0.036 0.000 2.417 52 W HA 0.514 5.174 4.660 -0.000 0.000 0.317 52 W C 0.126 176.681 176.519 0.059 0.000 1.121 52 W CA -0.185 57.185 57.345 0.043 0.000 1.208 52 W CB 1.943 31.425 29.460 0.037 0.000 1.253 52 W HN 0.701 nan 8.180 nan 0.000 0.533 53 V N 1.680 121.776 119.914 0.303 0.000 3.001 53 V HA 0.552 4.672 4.120 -0.000 0.000 0.314 53 V C -2.291 173.953 176.094 0.250 0.000 1.099 53 V CA -2.708 59.728 62.300 0.227 0.000 0.989 53 V CB 1.782 33.706 31.823 0.168 0.000 1.040 53 V HN 0.315 nan 8.190 nan 0.000 0.434 54 P HA 0.054 nan 4.420 nan 0.000 0.211 54 P C 0.661 178.131 177.300 0.284 0.000 1.181 54 P CA 2.329 65.555 63.100 0.209 0.000 0.929 54 P CB -0.051 31.743 31.700 0.157 0.000 0.789 55 G N -3.445 105.507 108.800 0.254 0.000 3.015 55 G HA2 0.482 4.442 3.960 -0.000 0.000 0.281 55 G HA3 0.482 4.442 3.960 -0.000 0.000 0.281 55 G C 0.540 175.545 174.900 0.174 0.000 1.386 55 G CA 0.049 45.300 45.100 0.250 0.000 0.959 55 G HN 0.154 nan 8.290 nan 0.000 0.522 56 A N -0.800 122.084 122.820 0.107 0.000 2.019 56 A HA 0.036 4.356 4.320 -0.000 0.000 0.219 56 A C 1.955 179.595 177.584 0.094 0.000 1.164 56 A CA 1.650 53.727 52.037 0.068 0.000 0.644 56 A CB -0.543 18.456 19.000 -0.001 0.000 0.805 56 A HN 0.654 nan 8.150 nan 0.000 0.449 57 F N 0.615 120.560 119.950 -0.008 0.000 2.216 57 F HA -0.114 4.413 4.527 0.000 0.000 0.300 57 F C 1.987 177.807 175.800 0.033 0.000 1.085 57 F CA 1.941 59.941 58.000 0.000 0.000 1.326 57 F CB 0.052 39.048 39.000 -0.006 0.000 1.027 57 F HN 0.245 nan 8.300 nan 0.000 0.497 58 E N 0.191 120.548 120.200 0.262 0.000 2.216 58 E HA -0.057 4.293 4.350 -0.000 0.000 0.192 58 E C 2.287 178.989 176.600 0.171 0.000 0.988 58 E CA 0.661 57.179 56.400 0.197 0.000 0.834 58 E CB -0.298 29.494 29.700 0.154 0.000 0.772 58 E HN 0.418 nan 8.360 nan 0.000 0.479 59 I N 1.297 121.934 120.570 0.112 0.000 2.113 59 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 59 I C -0.755 175.403 176.117 0.068 0.000 1.064 59 I CA 1.456 62.799 61.300 0.072 0.000 1.320 59 I CB -1.457 36.563 38.000 0.032 0.000 1.028 59 I HN 0.137 nan 8.210 nan 0.000 0.406 60 P HA -0.225 nan 4.420 nan 0.000 0.215 60 P C 1.773 179.118 177.300 0.076 0.000 1.157 60 P CA 1.534 64.647 63.100 0.022 0.000 0.874 60 P CB -0.143 31.532 31.700 -0.042 0.000 0.790 61 F N 0.662 120.604 119.950 -0.013 0.000 2.065 61 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 61 F C 2.178 177.986 175.800 0.012 0.000 1.112 61 F CA 2.010 60.017 58.000 0.012 0.000 1.212 61 F CB -0.814 38.213 39.000 0.046 0.000 0.975 61 F HN -0.137 nan 8.300 nan 0.000 0.476 62 A N 0.137 123.103 122.820 0.244 0.000 1.929 62 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 62 A C 2.357 179.929 177.584 -0.019 0.000 1.176 62 A CA 1.461 53.564 52.037 0.109 0.000 0.628 62 A CB -1.518 17.570 19.000 0.146 0.000 0.816 62 A HN 0.515 nan 8.150 nan 0.000 0.444 63 A N 0.107 122.916 122.820 -0.019 0.000 1.902 63 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 63 A C 2.116 179.660 177.584 -0.067 0.000 1.181 63 A CA 2.132 54.136 52.037 -0.056 0.000 0.623 63 A CB -0.454 18.521 19.000 -0.040 0.000 0.818 63 A HN 0.574 nan 8.150 nan 0.000 0.443 64 K N -0.098 120.252 120.400 -0.084 0.000 2.025 64 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 64 K C 2.027 178.561 176.600 -0.111 0.000 1.049 64 K CA 1.633 57.861 56.287 -0.099 0.000 0.933 64 K CB -0.171 32.255 32.500 -0.123 0.000 0.714 64 K HN 0.398 nan 8.250 nan 0.000 0.438 65 K N 0.135 120.430 120.400 -0.175 0.000 2.057 65 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 65 K C 2.234 178.814 176.600 -0.033 0.000 1.049 65 K CA 1.798 57.998 56.287 -0.146 0.000 0.931 65 K CB -0.127 32.238 32.500 -0.226 0.000 0.714 65 K HN 0.277 nan 8.250 nan 0.000 0.440 66 M N 0.222 119.815 119.600 -0.012 0.000 2.117 66 M HA -0.140 4.340 4.480 -0.000 0.000 0.262 66 M C 2.477 178.882 176.300 0.174 0.000 1.065 66 M CA 1.481 56.831 55.300 0.083 0.000 1.114 66 M CB -0.451 32.097 32.600 -0.085 0.000 1.361 66 M HN 0.176 nan 8.290 nan 0.000 0.408 67 A N 0.250 123.110 122.820 0.066 0.000 1.933 67 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 67 A C 1.884 179.512 177.584 0.073 0.000 1.175 67 A CA 1.626 53.716 52.037 0.089 0.000 0.628 67 A CB -0.687 18.324 19.000 0.018 0.000 0.814 67 A HN 0.531 nan 8.150 nan 0.000 0.444 68 E N -0.537 119.679 120.200 0.028 0.000 2.204 68 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 68 E C 2.028 178.635 176.600 0.012 0.000 0.990 68 E CA 1.437 57.840 56.400 0.005 0.000 0.821 68 E CB -0.306 29.378 29.700 -0.026 0.000 0.750 68 E HN 0.851 nan 8.360 nan 0.000 0.477 69 T N -1.102 113.474 114.554 0.037 0.000 3.077 69 T HA -0.111 4.239 4.350 -0.000 0.000 0.269 69 T C 0.944 175.623 174.700 -0.035 0.000 1.146 69 T CA 0.695 62.797 62.100 0.004 0.000 1.091 69 T CB -0.255 68.623 68.868 0.016 0.000 0.892 69 T HN 0.116 nan 8.240 nan 0.000 0.533 70 K N -0.005 120.393 120.400 -0.004 0.000 3.185 70 K HA -0.260 4.060 4.320 -0.000 0.000 0.298 70 K C 1.167 177.709 176.600 -0.096 0.000 1.178 70 K CA 1.290 57.564 56.287 -0.022 0.000 0.882 70 K CB -1.028 31.458 32.500 -0.023 0.000 1.218 70 K HN 0.590 nan 8.250 nan 0.000 0.454 71 K N 0.329 120.590 120.400 -0.233 0.000 2.459 71 K HA -0.020 4.300 4.320 -0.000 0.000 0.193 71 K C -0.330 175.883 176.600 -0.645 0.000 1.030 71 K CA 0.545 56.536 56.287 -0.494 0.000 1.026 71 K CB 0.281 32.340 32.500 -0.734 0.000 0.809 71 K HN 0.160 nan 8.250 nan 0.000 0.504 72 Y N -0.228 120.067 120.300 -0.008 0.000 2.485 72 Y HA 0.214 4.764 4.550 -0.000 0.000 0.345 72 Y C 0.522 176.419 175.900 -0.005 0.000 0.998 72 Y CA -1.208 56.887 58.100 -0.008 0.000 1.059 72 Y CB 1.699 40.151 38.460 -0.013 0.000 1.234 72 Y HN -0.114 nan 8.280 nan 0.000 0.461 73 D N 1.070 121.564 120.400 0.157 0.000 2.249 73 D HA 0.250 4.890 4.640 -0.000 0.000 0.205 73 D C 0.185 176.532 176.300 0.078 0.000 0.962 73 D CA 0.926 54.979 54.000 0.088 0.000 0.860 73 D CB 0.514 41.351 40.800 0.063 0.000 0.955 73 D HN 0.528 nan 8.370 nan 0.000 0.505 74 A N -0.014 122.857 122.820 0.084 0.000 2.608 74 A HA 0.628 4.948 4.320 -0.000 0.000 0.292 74 A C -1.593 175.986 177.584 -0.009 0.000 1.066 74 A CA -0.598 51.460 52.037 0.034 0.000 0.676 74 A CB 1.205 20.214 19.000 0.015 0.000 1.277 74 A HN 0.003 nan 8.150 nan 0.000 0.413 75 I N 1.394 121.937 120.570 -0.045 0.000 2.498 75 I HA 0.418 4.588 4.170 -0.000 0.000 0.290 75 I C -0.967 175.095 176.117 -0.092 0.000 1.032 75 I CA -0.439 60.794 61.300 -0.113 0.000 1.073 75 I CB 1.900 39.824 38.000 -0.127 0.000 1.251 75 I HN 0.516 nan 8.210 nan 0.000 0.426 76 I N 5.175 125.673 120.570 -0.119 0.000 2.321 76 I HA 0.256 4.426 4.170 -0.000 0.000 0.291 76 I C 0.238 176.282 176.117 -0.121 0.000 0.998 76 I CA -0.418 60.819 61.300 -0.105 0.000 1.227 76 I CB 1.800 39.733 38.000 -0.112 0.000 1.368 76 I HN 0.543 nan 8.210 nan 0.000 0.466 77 T N 4.775 119.273 114.554 -0.094 0.000 2.767 77 T HA 0.655 5.005 4.350 -0.000 0.000 0.284 77 T C -0.628 173.989 174.700 -0.138 0.000 0.973 77 T CA -0.702 61.339 62.100 -0.099 0.000 0.996 77 T CB 1.356 70.206 68.868 -0.030 0.000 0.927 77 T HN 0.152 nan 8.240 nan 0.000 0.456 78 L N 3.153 124.281 121.223 -0.158 0.000 2.349 78 L HA 0.870 5.210 4.340 -0.000 0.000 0.278 78 L C 0.422 177.216 176.870 -0.127 0.000 0.996 78 L CA -0.095 54.647 54.840 -0.163 0.000 0.825 78 L CB 1.417 43.366 42.059 -0.182 0.000 1.243 78 L HN 1.168 nan 8.230 nan 0.000 0.412 79 G N 1.074 109.808 108.800 -0.109 0.000 2.682 79 G HA2 0.697 4.657 3.960 -0.000 0.000 0.290 79 G HA3 0.697 4.657 3.960 -0.000 0.000 0.290 79 G C -1.521 173.364 174.900 -0.026 0.000 1.425 79 G CA -0.436 44.639 45.100 -0.042 0.000 0.807 79 G HN 0.275 nan 8.290 nan 0.000 0.482 80 T N 0.375 114.952 114.554 0.039 0.000 3.186 80 T HA 0.452 4.802 4.350 -0.000 0.000 0.320 80 T C -0.892 173.854 174.700 0.076 0.000 0.955 80 T CA -0.253 61.884 62.100 0.061 0.000 1.030 80 T CB 1.356 70.294 68.868 0.116 0.000 1.013 80 T HN 0.507 nan 8.240 nan 0.000 0.454 81 V N 5.390 125.326 119.914 0.037 0.000 2.347 81 V HA 0.546 4.666 4.120 -0.000 0.000 0.280 81 V C -0.099 176.119 176.094 0.206 0.000 1.021 81 V CA -0.753 61.565 62.300 0.030 0.000 0.847 81 V CB 1.209 32.959 31.823 -0.123 0.000 0.990 81 V HN 0.775 nan 8.190 nan 0.000 0.444 82 I N 4.594 125.295 120.570 0.219 0.000 2.354 82 I HA 0.491 4.661 4.170 -0.000 0.000 0.292 82 I C 0.568 176.799 176.117 0.190 0.000 0.989 82 I CA -0.658 60.767 61.300 0.208 0.000 1.188 82 I CB 1.468 39.555 38.000 0.144 0.000 1.342 82 I HN 0.610 nan 8.210 nan 0.000 0.457 83 R N 3.963 124.414 120.500 -0.082 0.000 2.698 83 R HA 0.292 4.632 4.340 -0.000 0.000 0.266 83 R C 0.232 176.475 176.300 -0.096 0.000 1.026 83 R CA 0.500 56.379 56.100 -0.369 0.000 1.102 83 R CB 0.586 30.365 30.300 -0.868 0.000 0.978 83 R HN 0.889 nan 8.270 nan 0.000 0.436 84 G N 0.809 109.594 108.800 -0.025 0.000 3.234 84 G HA2 0.440 4.400 3.960 -0.000 0.000 0.159 84 G HA3 0.440 4.400 3.960 -0.000 0.000 0.159 84 G C -0.084 174.816 174.900 0.000 0.000 1.175 84 G CA 0.078 45.191 45.100 0.021 0.000 0.900 84 G HN 0.664 nan 8.290 nan 0.000 0.621 85 A N -1.063 121.772 122.820 0.026 0.000 2.132 85 A HA 0.405 4.725 4.320 -0.000 0.000 0.213 85 A C 1.529 179.133 177.584 0.033 0.000 1.154 85 A CA 1.852 53.900 52.037 0.018 0.000 0.753 85 A CB -0.660 18.351 19.000 0.019 0.000 0.826 85 A HN 1.038 nan 8.150 nan 0.000 0.469 86 T N -4.291 110.302 114.554 0.066 0.000 2.870 86 T HA 0.388 4.738 4.350 -0.000 0.000 0.277 86 T C 0.908 175.679 174.700 0.119 0.000 1.000 86 T CA 0.414 62.572 62.100 0.096 0.000 0.982 86 T CB 0.944 69.886 68.868 0.123 0.000 1.249 86 T HN 0.285 nan 8.240 nan 0.000 0.589 87 T N -2.501 112.141 114.554 0.146 0.000 3.169 87 T HA 0.045 4.395 4.350 -0.000 0.000 0.250 87 T C 1.477 176.217 174.700 0.066 0.000 1.111 87 T CA 0.715 62.860 62.100 0.075 0.000 1.010 87 T CB -0.876 68.023 68.868 0.053 0.000 0.984 87 T HN 0.803 nan 8.240 nan 0.000 0.537 88 H N 0.971 120.134 119.070 0.155 0.000 2.321 88 H HA -0.229 4.327 4.556 -0.000 0.000 0.295 88 H C 1.743 177.136 175.328 0.108 0.000 1.102 88 H CA 2.393 58.568 56.048 0.212 0.000 1.266 88 H CB -0.836 29.013 29.762 0.145 0.000 1.363 88 H HN 0.555 nan 8.280 nan 0.000 0.492 89 Y N 1.450 121.712 120.300 -0.064 0.000 2.062 89 Y HA -0.361 4.189 4.550 -0.000 0.000 0.276 89 Y C 2.104 177.872 175.900 -0.220 0.000 1.189 89 Y CA 2.334 60.352 58.100 -0.137 0.000 1.130 89 Y CB -0.579 37.840 38.460 -0.068 0.000 0.959 89 Y HN 0.339 nan 8.280 nan 0.000 0.499 90 D N -0.558 119.726 120.400 -0.194 0.000 2.106 90 D HA -0.245 4.395 4.640 -0.000 0.000 0.191 90 D C 2.014 178.025 176.300 -0.481 0.000 0.997 90 D CA 2.305 56.059 54.000 -0.410 0.000 0.834 90 D CB -0.898 39.569 40.800 -0.555 0.000 0.956 90 D HN 0.492 nan 8.370 nan 0.000 0.448 91 Y N 0.794 121.049 120.300 -0.075 0.000 2.181 91 Y HA -0.107 4.443 4.550 -0.000 0.000 0.288 91 Y C 2.663 178.526 175.900 -0.062 0.000 1.146 91 Y CA 0.213 58.288 58.100 -0.042 0.000 1.164 91 Y CB -1.108 37.361 38.460 0.016 0.000 0.982 91 Y HN -0.156 nan 8.280 nan 0.000 0.515 92 V N -1.264 118.609 119.914 -0.068 0.000 2.287 92 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 92 V C 2.439 178.441 176.094 -0.154 0.000 1.053 92 V CA 1.795 64.060 62.300 -0.058 0.000 1.027 92 V CB -1.111 30.569 31.823 -0.238 0.000 0.646 92 V HN 0.542 nan 8.190 nan 0.000 0.447 93 C N -0.020 119.102 119.300 -0.296 0.000 2.432 93 C HA -0.130 4.330 4.460 -0.000 0.000 0.277 93 C C 2.748 177.633 174.990 -0.175 0.000 1.249 93 C CA 0.963 59.814 59.018 -0.278 0.000 1.725 93 C CB -1.444 25.999 27.740 -0.495 0.000 2.028 93 C HN 0.621 nan 8.230 nan 0.000 0.477 94 N N 0.756 119.352 118.700 -0.173 0.000 2.058 94 N HA -0.122 4.618 4.740 -0.000 0.000 0.191 94 N C 1.699 177.120 175.510 -0.148 0.000 1.037 94 N CA 1.299 54.269 53.050 -0.133 0.000 0.848 94 N CB -0.456 37.983 38.487 -0.080 0.000 1.021 94 N HN 0.519 nan 8.380 nan 0.000 0.422 95 E N 1.232 121.334 120.200 -0.163 0.000 2.085 95 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 95 E C 1.921 178.331 176.600 -0.316 0.000 0.994 95 E CA 0.753 56.975 56.400 -0.297 0.000 0.801 95 E CB -0.434 28.920 29.700 -0.577 0.000 0.743 95 E HN 0.328 nan 8.360 nan 0.000 0.453 96 A N 1.515 124.184 122.820 -0.251 0.000 1.851 96 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 96 A C 2.458 179.985 177.584 -0.096 0.000 1.195 96 A CA 2.530 54.483 52.037 -0.139 0.000 0.622 96 A CB -0.880 18.100 19.000 -0.033 0.000 0.831 96 A HN 0.286 nan 8.150 nan 0.000 0.444 97 A N -0.584 122.156 122.820 -0.134 0.000 1.933 97 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 97 A C 2.133 179.515 177.584 -0.337 0.000 1.175 97 A CA 2.148 53.940 52.037 -0.408 0.000 0.628 97 A CB -0.463 18.207 19.000 -0.549 0.000 0.814 97 A HN 0.587 nan 8.150 nan 0.000 0.444 98 K N -0.821 119.439 120.400 -0.234 0.000 2.002 98 K HA -0.095 4.225 4.320 -0.000 0.000 0.209 98 K C 2.055 178.560 176.600 -0.159 0.000 1.048 98 K CA 1.433 57.610 56.287 -0.184 0.000 0.930 98 K CB -0.515 31.894 32.500 -0.151 0.000 0.714 98 K HN 0.382 nan 8.250 nan 0.000 0.438 99 G N 0.950 109.656 108.800 -0.157 0.000 2.408 99 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 99 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 99 G C 1.480 176.324 174.900 -0.093 0.000 1.150 99 G CA 0.641 45.669 45.100 -0.120 0.000 0.776 99 G HN 0.252 nan 8.290 nan 0.000 0.542 100 I N 1.247 121.764 120.570 -0.088 0.000 2.361 100 I HA -0.158 4.012 4.170 -0.000 0.000 0.251 100 I C 3.165 179.236 176.117 -0.075 0.000 1.133 100 I CA 0.847 62.120 61.300 -0.045 0.000 1.413 100 I CB -0.073 37.952 38.000 0.041 0.000 1.073 100 I HN 0.263 nan 8.210 nan 0.000 0.424 101 A N -0.167 122.574 122.820 -0.132 0.000 1.874 101 A HA -0.211 4.109 4.320 -0.000 0.000 0.214 101 A C 2.274 179.801 177.584 -0.094 0.000 1.189 101 A CA 1.113 53.073 52.037 -0.128 0.000 0.615 101 A CB -0.506 18.391 19.000 -0.173 0.000 0.830 101 A HN 0.403 nan 8.150 nan 0.000 0.443 102 Q N -0.748 118.998 119.800 -0.091 0.000 2.297 102 Q HA -0.012 4.328 4.340 -0.000 0.000 0.204 102 Q C 2.127 178.091 176.000 -0.061 0.000 0.962 102 Q CA 0.827 56.586 55.803 -0.072 0.000 0.879 102 Q CB -0.230 28.466 28.738 -0.069 0.000 0.947 102 Q HN 0.662 nan 8.270 nan 0.000 0.462 103 A N 0.727 123.511 122.820 -0.060 0.000 1.858 103 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 103 A C 2.246 179.804 177.584 -0.044 0.000 1.190 103 A CA 1.643 53.650 52.037 -0.051 0.000 0.617 103 A CB -0.941 18.030 19.000 -0.048 0.000 0.827 103 A HN 0.481 nan 8.150 nan 0.000 0.443 104 A N 0.054 122.848 122.820 -0.043 0.000 1.933 104 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 104 A C 2.045 179.604 177.584 -0.043 0.000 1.175 104 A CA 1.825 53.840 52.037 -0.036 0.000 0.628 104 A CB -0.905 18.074 19.000 -0.036 0.000 0.814 104 A HN 0.755 nan 8.150 nan 0.000 0.444 105 N N -0.402 118.267 118.700 -0.052 0.000 2.025 105 N HA -0.208 4.532 4.740 -0.000 0.000 0.194 105 N C 1.904 177.386 175.510 -0.047 0.000 1.044 105 N CA 2.633 55.650 53.050 -0.056 0.000 0.851 105 N CB -0.250 38.201 38.487 -0.060 0.000 1.036 105 N HN 0.549 nan 8.380 nan 0.000 0.422 106 T N -3.116 111.412 114.554 -0.044 0.000 2.995 106 T HA -0.033 4.317 4.350 -0.000 0.000 0.269 106 T C 1.912 176.593 174.700 -0.032 0.000 1.091 106 T CA 1.457 63.535 62.100 -0.037 0.000 1.128 106 T CB -0.341 68.504 68.868 -0.038 0.000 0.891 106 T HN 0.086 nan 8.240 nan 0.000 0.492 107 T N -0.247 114.289 114.554 -0.030 0.000 3.044 107 T HA 0.394 4.744 4.350 -0.000 0.000 0.255 107 T C 1.707 176.400 174.700 -0.012 0.000 1.073 107 T CA 1.130 63.218 62.100 -0.020 0.000 1.125 107 T CB -0.809 68.049 68.868 -0.017 0.000 0.908 107 T HN 0.782 nan 8.240 nan 0.000 0.480 108 G N 0.642 109.431 108.800 -0.019 0.000 2.234 108 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.260 108 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.260 108 G C 0.243 175.144 174.900 0.001 0.000 0.987 108 G CA 0.374 45.465 45.100 -0.014 0.000 0.625 108 G HN 0.601 nan 8.290 nan 0.000 0.532 109 V N 2.041 121.959 119.914 0.007 0.000 2.509 109 V HA 0.480 4.600 4.120 -0.000 0.000 0.284 109 V C -1.720 174.381 176.094 0.011 0.000 1.047 109 V CA -1.672 60.641 62.300 0.022 0.000 0.952 109 V CB 1.547 33.393 31.823 0.038 0.000 0.988 109 V HN 0.085 nan 8.190 nan 0.000 0.469 110 P HA 0.160 nan 4.420 nan 0.000 0.267 110 P C -0.830 176.470 177.300 0.000 0.000 1.205 110 P CA 0.115 63.221 63.100 0.010 0.000 0.765 110 P CB 0.533 32.246 31.700 0.022 0.000 0.828 111 V N 5.837 125.748 119.914 -0.006 0.000 2.349 111 V HA 0.212 4.332 4.120 -0.000 0.000 0.284 111 V C 0.179 176.281 176.094 0.014 0.000 1.014 111 V CA -0.724 61.571 62.300 -0.009 0.000 0.826 111 V CB 1.079 32.893 31.823 -0.016 0.000 1.009 111 V HN 0.399 nan 8.190 nan 0.000 0.431 112 I N 4.685 125.261 120.570 0.010 0.000 2.533 112 I HA 0.153 4.323 4.170 -0.000 0.000 0.284 112 I C 0.055 176.221 176.117 0.081 0.000 1.109 112 I CA -0.123 61.197 61.300 0.033 0.000 1.412 112 I CB 0.281 38.277 38.000 -0.008 0.000 1.396 112 I HN 0.523 nan 8.210 nan 0.000 0.543 113 F N 6.275 126.191 119.950 -0.056 0.000 2.439 113 F HA 0.505 5.032 4.527 -0.000 0.000 0.356 113 F C 0.913 176.681 175.800 -0.053 0.000 1.161 113 F CA -0.906 57.060 58.000 -0.058 0.000 1.151 113 F CB 0.442 39.409 39.000 -0.055 0.000 1.222 113 F HN 0.490 nan 8.300 nan 0.000 0.558 114 G N 7.616 116.185 108.800 -0.384 0.000 4.547 114 G HA2 0.286 4.246 3.960 -0.000 0.000 0.301 114 G HA3 0.286 4.246 3.960 -0.000 0.000 0.301 114 G C -0.168 174.444 174.900 -0.480 0.000 1.240 114 G CA -0.260 44.603 45.100 -0.394 0.000 0.970 114 G HN 0.540 nan 8.290 nan 0.000 0.574 115 I N 1.499 121.544 120.570 -0.874 0.000 2.304 115 I HA 0.169 4.339 4.170 -0.000 0.000 0.291 115 I C -0.043 175.808 176.117 -0.443 0.000 1.018 115 I CA -0.720 60.245 61.300 -0.559 0.000 1.260 115 I CB 1.966 39.706 38.000 -0.434 0.000 1.390 115 I HN -0.236 nan 8.210 nan 0.000 0.475 116 V N 6.001 125.785 119.914 -0.216 0.000 2.439 116 V HA 0.118 4.238 4.120 -0.000 0.000 0.271 116 V C 0.548 176.622 176.094 -0.033 0.000 1.040 116 V CA -0.084 62.153 62.300 -0.106 0.000 1.002 116 V CB 0.951 32.748 31.823 -0.043 0.000 1.000 116 V HN 0.828 nan 8.190 nan 0.000 0.477 117 T N 1.208 115.767 114.554 0.009 0.000 2.893 117 T HA 0.602 4.952 4.350 -0.000 0.000 0.324 117 T C -0.114 174.702 174.700 0.193 0.000 1.082 117 T CA -0.555 61.610 62.100 0.107 0.000 0.983 117 T CB 1.075 69.977 68.868 0.055 0.000 1.005 117 T HN 0.742 nan 8.240 nan 0.000 0.475 118 T N 0.091 114.768 114.554 0.205 0.000 2.927 118 T HA 0.559 4.909 4.350 -0.000 0.000 0.286 118 T C 0.551 175.269 174.700 0.029 0.000 1.040 118 T CA -0.873 61.296 62.100 0.115 0.000 1.010 118 T CB 1.831 70.742 68.868 0.071 0.000 1.177 118 T HN 0.281 nan 8.240 nan 0.000 0.546 119 E N 0.711 120.890 120.200 -0.035 0.000 2.276 119 E HA 0.144 4.494 4.350 -0.000 0.000 0.193 119 E C 0.167 176.723 176.600 -0.073 0.000 0.983 119 E CA 0.611 56.941 56.400 -0.117 0.000 0.861 119 E CB -0.037 29.610 29.700 -0.089 0.000 0.817 119 E HN 0.804 nan 8.360 nan 0.000 0.485 120 N N -1.694 116.994 118.700 -0.020 0.000 2.934 120 N HA 0.230 4.970 4.740 -0.000 0.000 0.253 120 N C 0.407 175.930 175.510 0.023 0.000 1.466 120 N CA -0.636 52.412 53.050 -0.004 0.000 0.858 120 N CB 0.332 38.813 38.487 -0.010 0.000 1.459 120 N HN -0.264 nan 8.380 nan 0.000 0.532 121 I N -0.312 120.271 120.570 0.021 0.000 2.264 121 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 121 I C 2.218 178.361 176.117 0.043 0.000 1.111 121 I CA 1.395 62.715 61.300 0.033 0.000 1.382 121 I CB -0.204 37.794 38.000 -0.005 0.000 1.060 121 I HN 0.706 nan 8.210 nan 0.000 0.418 122 E N 0.761 120.977 120.200 0.028 0.000 2.077 122 E HA -0.272 4.078 4.350 -0.000 0.000 0.193 122 E C 2.177 178.800 176.600 0.038 0.000 0.989 122 E CA 1.329 57.749 56.400 0.033 0.000 0.800 122 E CB 0.027 29.739 29.700 0.020 0.000 0.746 122 E HN 0.571 nan 8.360 nan 0.000 0.452 123 Q N -0.403 119.416 119.800 0.032 0.000 2.224 123 Q HA -0.101 4.239 4.340 -0.000 0.000 0.203 123 Q C 2.022 178.048 176.000 0.044 0.000 0.970 123 Q CA 0.931 56.754 55.803 0.033 0.000 0.865 123 Q CB -0.002 28.753 28.738 0.027 0.000 0.922 123 Q HN 0.239 nan 8.270 nan 0.000 0.445 124 A N 1.253 124.108 122.820 0.059 0.000 1.855 124 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 124 A C 2.036 179.667 177.584 0.078 0.000 1.191 124 A CA 0.950 53.031 52.037 0.074 0.000 0.613 124 A CB -0.558 18.503 19.000 0.101 0.000 0.829 124 A HN 0.271 nan 8.150 nan 0.000 0.442 125 I N -0.501 120.126 120.570 0.095 0.000 2.335 125 I HA -0.265 3.905 4.170 -0.000 0.000 0.251 125 I C 2.493 178.646 176.117 0.061 0.000 1.129 125 I CA 1.703 63.063 61.300 0.100 0.000 1.402 125 I CB -0.375 37.697 38.000 0.121 0.000 1.069 125 I HN 0.511 nan 8.210 nan 0.000 0.424 126 E N 1.162 121.392 120.200 0.049 0.000 2.118 126 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 126 E C 1.851 178.466 176.600 0.025 0.000 0.992 126 E CA 1.233 57.653 56.400 0.033 0.000 0.804 126 E CB 0.142 29.859 29.700 0.029 0.000 0.741 126 E HN 0.419 nan 8.360 nan 0.000 0.458 127 R N -1.176 119.339 120.500 0.025 0.000 2.393 127 R HA 0.261 4.601 4.340 -0.000 0.000 0.244 127 R C 0.371 176.674 176.300 0.006 0.000 0.920 127 R CA 0.376 56.482 56.100 0.011 0.000 1.076 127 R CB 1.068 31.371 30.300 0.005 0.000 1.119 127 R HN -0.049 nan 8.270 nan 0.000 0.524 128 A N 0.565 123.395 122.820 0.017 0.000 2.701 128 A HA 0.491 4.811 4.320 -0.000 0.000 0.297 128 A C 0.724 178.311 177.584 0.004 0.000 1.197 128 A CA 0.027 52.070 52.037 0.010 0.000 0.963 128 A CB 0.256 19.273 19.000 0.028 0.000 1.175 128 A HN 0.276 nan 8.150 nan 0.000 0.531 129 G N -0.928 107.875 108.800 0.005 0.000 2.247 129 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.111 129 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.111 129 G C 0.091 174.996 174.900 0.009 0.000 1.045 129 G CA 0.178 45.279 45.100 0.003 0.000 0.715 129 G HN 0.592 nan 8.290 nan 0.000 0.485 130 T N -0.699 113.864 114.554 0.014 0.000 2.501 130 T HA 0.385 4.735 4.350 -0.000 0.000 0.201 130 T C 1.691 176.400 174.700 0.015 0.000 0.734 130 T CA 0.111 62.221 62.100 0.017 0.000 1.356 130 T CB 0.425 69.309 68.868 0.026 0.000 1.754 130 T HN -0.012 nan 8.240 nan 0.000 0.455 131 K N 1.750 122.160 120.400 0.017 0.000 2.052 131 K HA -0.094 4.226 4.320 -0.000 0.000 0.215 131 K C 1.944 178.551 176.600 0.012 0.000 1.053 131 K CA 1.843 58.139 56.287 0.014 0.000 0.934 131 K CB -0.860 31.649 32.500 0.015 0.000 0.717 131 K HN 0.509 nan 8.250 nan 0.000 0.450 132 A N 0.890 123.717 122.820 0.012 0.000 2.302 132 A HA 0.367 4.687 4.320 -0.000 0.000 0.219 132 A C 0.918 178.505 177.584 0.006 0.000 1.243 132 A CA 0.838 52.880 52.037 0.009 0.000 0.856 132 A CB -0.461 18.545 19.000 0.010 0.000 0.893 132 A HN 0.489 nan 8.150 nan 0.000 0.491 133 G N -0.121 108.683 108.800 0.007 0.000 2.568 133 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.222 133 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.222 133 G C -0.476 174.423 174.900 -0.000 0.000 1.321 133 G CA -0.104 44.999 45.100 0.004 0.000 0.893 133 G HN 0.732 nan 8.290 nan 0.000 0.569 134 N N 0.302 118.998 118.700 -0.006 0.000 2.491 134 N HA 0.293 5.033 4.740 -0.000 0.000 0.274 134 N C 0.994 176.489 175.510 -0.026 0.000 1.023 134 N CA -0.350 52.692 53.050 -0.013 0.000 0.902 134 N CB 1.581 40.061 38.487 -0.012 0.000 1.267 134 N HN 0.706 nan 8.380 nan 0.000 0.503 135 K N 2.027 122.406 120.400 -0.035 0.000 2.211 135 K HA -0.092 4.228 4.320 -0.000 0.000 0.204 135 K C 1.541 178.101 176.600 -0.068 0.000 1.047 135 K CA 1.563 57.817 56.287 -0.055 0.000 0.935 135 K CB -0.035 32.419 32.500 -0.076 0.000 0.728 135 K HN 0.668 nan 8.250 nan 0.000 0.452 136 G N 0.222 108.985 108.800 -0.062 0.000 2.418 136 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 136 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 136 G C 1.432 176.295 174.900 -0.063 0.000 1.158 136 G CA 0.736 45.794 45.100 -0.069 0.000 0.771 136 G HN 0.173 nan 8.290 nan 0.000 0.545 137 V N 1.450 121.337 119.914 -0.046 0.000 2.358 137 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 137 V C 2.528 178.588 176.094 -0.058 0.000 1.047 137 V CA 2.083 64.358 62.300 -0.042 0.000 1.035 137 V CB -0.363 31.450 31.823 -0.016 0.000 0.658 137 V HN 0.298 nan 8.190 nan 0.000 0.452 138 D N -0.618 119.753 120.400 -0.048 0.000 2.144 138 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 138 D C 2.141 178.405 176.300 -0.061 0.000 0.984 138 D CA 1.592 55.564 54.000 -0.047 0.000 0.834 138 D CB -0.302 40.478 40.800 -0.034 0.000 0.955 138 D HN 0.455 nan 8.370 nan 0.000 0.465 139 C N 0.977 120.235 119.300 -0.070 0.000 2.457 139 C HA 0.082 4.542 4.460 -0.000 0.000 0.278 139 C C 2.915 177.855 174.990 -0.083 0.000 1.309 139 C CA 0.471 59.445 59.018 -0.073 0.000 1.735 139 C CB -0.831 26.857 27.740 -0.087 0.000 1.992 139 C HN 0.357 nan 8.230 nan 0.000 0.493 140 A N 0.553 123.314 122.820 -0.098 0.000 1.858 140 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 140 A C 2.271 179.757 177.584 -0.164 0.000 1.190 140 A CA 2.273 54.239 52.037 -0.119 0.000 0.617 140 A CB -0.859 18.068 19.000 -0.121 0.000 0.827 140 A HN 0.343 nan 8.150 nan 0.000 0.443 141 V N -0.088 119.706 119.914 -0.200 0.000 2.332 141 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 141 V C 2.787 178.808 176.094 -0.122 0.000 1.055 141 V CA 2.383 64.540 62.300 -0.238 0.000 1.038 141 V CB -0.856 30.857 31.823 -0.182 0.000 0.651 141 V HN 0.558 nan 8.190 nan 0.000 0.450 142 S N -0.093 115.560 115.700 -0.077 0.000 2.382 142 S HA -0.134 4.336 4.470 -0.000 0.000 0.228 142 S C 2.225 176.805 174.600 -0.033 0.000 1.027 142 S CA 1.299 59.476 58.200 -0.039 0.000 0.991 142 S CB -0.445 62.742 63.200 -0.023 0.000 0.823 142 S HN 0.657 nan 8.310 nan 0.000 0.469 143 A N 1.672 124.463 122.820 -0.048 0.000 1.883 143 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 143 A C 2.058 179.627 177.584 -0.025 0.000 1.186 143 A CA 1.316 53.332 52.037 -0.035 0.000 0.624 143 A CB -0.763 18.207 19.000 -0.049 0.000 0.822 143 A HN 0.480 nan 8.150 nan 0.000 0.444 144 I N -0.806 119.735 120.570 -0.048 0.000 2.127 144 I HA -0.281 3.889 4.170 -0.000 0.000 0.241 144 I C 2.635 178.748 176.117 -0.006 0.000 1.075 144 I CA 1.905 63.188 61.300 -0.029 0.000 1.334 144 I CB -0.441 37.524 38.000 -0.059 0.000 1.040 144 I HN 0.543 nan 8.210 nan 0.000 0.405 145 E N 0.761 120.954 120.200 -0.012 0.000 2.049 145 E HA -0.271 4.079 4.350 -0.000 0.000 0.198 145 E C 2.359 178.973 176.600 0.023 0.000 1.007 145 E CA 1.537 57.942 56.400 0.009 0.000 0.809 145 E CB 0.052 29.756 29.700 0.008 0.000 0.749 145 E HN 0.253 nan 8.360 nan 0.000 0.450 146 M N 0.248 119.862 119.600 0.024 0.000 2.149 146 M HA -0.138 4.342 4.480 -0.000 0.000 0.261 146 M C 2.339 178.670 176.300 0.052 0.000 1.064 146 M CA 1.457 56.783 55.300 0.044 0.000 1.102 146 M CB -1.187 31.433 32.600 0.033 0.000 1.369 146 M HN 0.232 nan 8.290 nan 0.000 0.408 147 A N 0.623 123.464 122.820 0.035 0.000 1.858 147 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 147 A C 2.026 179.632 177.584 0.037 0.000 1.190 147 A CA 2.051 54.111 52.037 0.039 0.000 0.617 147 A CB -1.078 17.941 19.000 0.031 0.000 0.827 147 A HN 0.633 nan 8.150 nan 0.000 0.443 148 N N -0.535 118.180 118.700 0.026 0.000 2.120 148 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 148 N C 1.687 177.199 175.510 0.004 0.000 1.024 148 N CA 1.249 54.307 53.050 0.013 0.000 0.852 148 N CB -0.230 38.264 38.487 0.011 0.000 1.003 148 N HN 0.397 nan 8.380 nan 0.000 0.424 149 L N 1.606 122.843 121.223 0.023 0.000 2.131 149 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 149 L C 1.549 178.445 176.870 0.043 0.000 1.092 149 L CA 1.604 56.456 54.840 0.019 0.000 0.759 149 L CB -0.650 41.463 42.059 0.089 0.000 0.903 149 L HN 0.196 nan 8.230 nan 0.000 0.435 150 N N -0.892 117.880 118.700 0.119 0.000 2.520 150 N HA -0.161 4.579 4.740 -0.000 0.000 0.185 150 N C 1.769 177.339 175.510 0.101 0.000 1.068 150 N CA 0.256 53.424 53.050 0.197 0.000 0.911 150 N CB 0.046 38.617 38.487 0.141 0.000 0.961 150 N HN 0.434 nan 8.380 nan 0.000 0.446 151 R N -0.147 120.359 120.500 0.010 0.000 2.115 151 R HA 0.034 4.374 4.340 -0.000 0.000 0.226 151 R C 1.806 178.055 176.300 -0.085 0.000 1.100 151 R CA 0.905 56.993 56.100 -0.020 0.000 0.980 151 R CB -0.054 30.229 30.300 -0.028 0.000 0.875 151 R HN 0.128 nan 8.270 nan 0.000 0.445 152 S N 0.321 115.890 115.700 -0.218 0.000 2.547 152 S HA -0.018 4.452 4.470 -0.000 0.000 0.235 152 S C -0.157 174.113 174.600 -0.551 0.000 0.980 152 S CA 0.735 58.688 58.200 -0.413 0.000 0.941 152 S CB -0.019 62.832 63.200 -0.582 0.000 0.763 152 S HN 0.084 nan 8.310 nan 0.000 0.532 153 F N 2.459 122.408 119.950 -0.002 0.000 2.359 153 F HA 0.455 4.982 4.527 -0.000 0.000 0.370 153 F C 0.553 176.351 175.800 -0.003 0.000 1.077 153 F CA -1.144 56.854 58.000 -0.003 0.000 1.136 153 F CB 0.037 39.034 39.000 -0.004 0.000 1.387 153 F HN -0.093 nan 8.300 nan 0.000 0.468 154 E N 0.000 120.280 120.200 0.134 0.000 2.725 154 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 154 E CA 0.000 56.449 56.400 0.081 0.000 0.976 154 E CB 0.000 29.752 29.700 0.087 0.000 0.812 154 E HN 0.000 nan 8.360 nan 0.000 0.440