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 1yej_1_H DATA FIRST_RESID 1 DATA SEQUENCE EMQLQQSGAE LLRPGTSVKL ScKTSGYIFT SYWIHWVKQR SGQGLEWIAR DATA SEQUENCE IPGTGSTYYN EKFKGKATLT ADKSSSTAYM QLKSEDSAVY FcTRWGFIPM DATA SEQUENCE DYWGQGTLVT VSSAKTTAPS VYPLAPVCGD TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLXTWXXXXN SGSLSSGXVH TFPAVLQSXX DLYTLSSSVT VTSSXTWPXS DATA SEQUENCE QSITXcNVAH PASSTKVDKK IEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.517 176.600 -0.138 0.000 1.382 1 E CA 0.000 56.358 56.400 -0.070 0.000 0.976 1 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 2 M N 2.497 121.894 119.600 -0.340 0.000 2.162 2 M HA 0.354 4.834 4.480 -0.000 0.000 0.356 2 M C -0.463 175.631 176.300 -0.343 0.000 1.303 2 M CA 0.219 55.227 55.300 -0.488 0.000 1.116 2 M CB 0.352 32.105 32.600 -1.411 0.000 1.632 2 M HN 0.542 nan 8.290 nan 0.000 0.469 3 Q N 3.555 123.288 119.800 -0.112 0.000 2.289 3 Q HA 0.636 4.976 4.340 -0.000 0.000 0.270 3 Q C -1.428 174.593 176.000 0.035 0.000 1.038 3 Q CA -0.557 55.232 55.803 -0.024 0.000 0.812 3 Q CB 3.127 31.858 28.738 -0.011 0.000 1.300 3 Q HN 0.649 nan 8.270 nan 0.000 0.427 4 L N 2.710 123.971 121.223 0.063 0.000 2.319 4 L HA 0.490 4.830 4.340 -0.000 0.000 0.281 4 L C -0.751 176.155 176.870 0.060 0.000 1.005 4 L CA -0.589 54.291 54.840 0.067 0.000 0.828 4 L CB 1.681 43.786 42.059 0.076 0.000 1.227 4 L HN 0.558 nan 8.230 nan 0.000 0.415 5 Q N 3.040 122.860 119.800 0.032 0.000 2.341 5 Q HA 0.406 4.746 4.340 -0.000 0.000 0.268 5 Q C -0.959 175.061 176.000 0.033 0.000 1.013 5 Q CA -0.386 55.438 55.803 0.036 0.000 0.798 5 Q CB 2.810 31.560 28.738 0.019 0.000 1.253 5 Q HN 0.503 nan 8.270 nan 0.000 0.457 6 Q N 0.586 120.420 119.800 0.057 0.000 2.221 6 Q HA 0.452 4.792 4.340 -0.000 0.000 0.242 6 Q C -0.156 175.884 176.000 0.065 0.000 0.940 6 Q CA -0.662 55.186 55.803 0.074 0.000 0.896 6 Q CB 1.435 30.235 28.738 0.103 0.000 1.226 6 Q HN 0.703 nan 8.270 nan 0.000 0.463 7 S N -0.179 115.570 115.700 0.081 0.000 2.589 7 S HA 0.363 4.832 4.470 -0.000 0.000 0.265 7 S C 0.521 175.151 174.600 0.049 0.000 1.342 7 S CA -0.612 57.625 58.200 0.063 0.000 1.005 7 S CB 0.479 63.725 63.200 0.076 0.000 0.909 7 S HN 0.710 nan 8.310 nan 0.000 0.555 8 G N -0.240 108.578 108.800 0.030 0.000 2.667 8 G HA2 0.485 4.445 3.960 -0.000 0.000 0.250 8 G HA3 0.485 4.445 3.960 -0.000 0.000 0.250 8 G C 0.255 175.162 174.900 0.013 0.000 1.212 8 G CA -0.479 44.629 45.100 0.013 0.000 0.874 8 G HN 1.227 nan 8.290 nan 0.000 0.561 9 A N 0.174 122.992 122.820 -0.003 0.000 2.561 9 A HA 0.399 4.719 4.320 -0.000 0.000 0.234 9 A C 0.392 177.974 177.584 -0.003 0.000 1.055 9 A CA 0.390 52.424 52.037 -0.004 0.000 0.756 9 A CB 0.166 19.149 19.000 -0.029 0.000 0.986 9 A HN 0.552 nan 8.150 nan 0.000 0.505 10 E N 0.634 120.841 120.200 0.013 0.000 2.210 10 E HA 0.420 4.770 4.350 -0.000 0.000 0.266 10 E C -1.508 175.106 176.600 0.023 0.000 0.883 10 E CA -0.770 55.639 56.400 0.016 0.000 0.761 10 E CB 2.035 31.750 29.700 0.023 0.000 1.156 10 E HN 0.494 nan 8.360 nan 0.000 0.412 11 L N 4.143 125.380 121.223 0.023 0.000 2.280 11 L HA 0.444 4.784 4.340 -0.000 0.000 0.287 11 L C -1.547 175.362 176.870 0.066 0.000 1.023 11 L CA -0.312 54.559 54.840 0.051 0.000 0.819 11 L CB 0.563 42.654 42.059 0.052 0.000 1.212 11 L HN 0.422 nan 8.230 nan 0.000 0.420 12 L N 5.223 126.494 121.223 0.080 0.000 2.365 12 L HA 0.640 4.979 4.340 -0.000 0.000 0.273 12 L C -0.160 176.755 176.870 0.074 0.000 1.000 12 L CA -0.976 53.903 54.840 0.064 0.000 0.819 12 L CB 1.608 43.696 42.059 0.049 0.000 1.284 12 L HN 0.479 nan 8.230 nan 0.000 0.418 13 R N 1.893 122.427 120.500 0.056 0.000 2.490 13 R HA 0.332 4.672 4.340 -0.000 0.000 0.280 13 R C -2.422 173.903 176.300 0.041 0.000 1.077 13 R CA -2.348 53.783 56.100 0.051 0.000 1.065 13 R CB 0.005 30.328 30.300 0.039 0.000 1.003 13 R HN 0.217 nan 8.270 nan 0.000 0.470 14 P HA 0.005 nan 4.420 nan 0.000 0.264 14 P C 0.711 178.024 177.300 0.022 0.000 1.183 14 P CA 0.894 64.014 63.100 0.033 0.000 0.763 14 P CB 0.493 32.210 31.700 0.029 0.000 0.807 15 G N 1.165 109.976 108.800 0.018 0.000 2.205 15 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.261 15 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.261 15 G C 0.498 175.400 174.900 0.004 0.000 0.980 15 G CA 0.602 45.708 45.100 0.009 0.000 0.632 15 G HN 0.813 nan 8.290 nan 0.000 0.533 16 T N -1.489 113.070 114.554 0.007 0.000 2.888 16 T HA 0.799 5.149 4.350 -0.000 0.000 0.283 16 T C 0.396 175.092 174.700 -0.007 0.000 1.013 16 T CA 0.657 62.758 62.100 0.000 0.000 0.938 16 T CB 1.835 70.706 68.868 0.005 0.000 1.298 16 T HN 1.640 nan 8.240 nan 0.000 0.580 17 S N -1.022 114.668 115.700 -0.016 0.000 2.627 17 S HA 0.790 5.260 4.470 -0.000 0.000 0.283 17 S C -0.874 173.705 174.600 -0.035 0.000 1.127 17 S CA -0.737 57.445 58.200 -0.030 0.000 0.863 17 S CB 1.370 64.546 63.200 -0.040 0.000 1.121 17 S HN 1.296 nan 8.310 nan 0.000 0.479 18 V N -0.987 118.894 119.914 -0.055 0.000 3.078 18 V HA 0.733 4.853 4.120 -0.000 0.000 0.311 18 V C -0.821 175.224 176.094 -0.082 0.000 1.138 18 V CA -0.990 61.276 62.300 -0.057 0.000 1.007 18 V CB 1.693 33.481 31.823 -0.059 0.000 1.045 18 V HN 1.097 nan 8.190 nan 0.000 0.432 19 K N 2.240 122.607 120.400 -0.056 0.000 2.450 19 K HA 0.706 5.026 4.320 -0.000 0.000 0.257 19 K C -1.438 175.168 176.600 0.010 0.000 0.953 19 K CA -0.607 55.652 56.287 -0.046 0.000 0.844 19 K CB 1.404 33.879 32.500 -0.041 0.000 1.103 19 K HN 0.762 nan 8.250 nan 0.000 0.429 20 L N 2.914 124.122 121.223 -0.026 0.000 2.343 20 L HA 0.452 4.792 4.340 -0.000 0.000 0.275 20 L C 0.140 177.120 176.870 0.184 0.000 1.056 20 L CA -0.757 54.111 54.840 0.046 0.000 0.804 20 L CB 1.744 43.785 42.059 -0.030 0.000 1.203 20 L HN 0.718 nan 8.230 nan 0.000 0.440 21 S N 0.476 116.305 115.700 0.214 0.000 2.568 21 S HA 0.567 5.037 4.470 -0.000 0.000 0.302 21 S C -0.759 173.937 174.600 0.160 0.000 1.082 21 S CA -0.805 57.464 58.200 0.115 0.000 1.009 21 S CB 1.972 65.182 63.200 0.017 0.000 1.069 21 S HN 0.720 nan 8.310 nan 0.000 0.500 22 c N 3.210 121.843 118.600 0.055 0.000 2.801 22 c HA 0.559 5.129 4.570 -0.000 0.000 0.296 22 c C -0.362 173.688 174.090 -0.066 0.000 1.054 22 c CA -0.597 55.748 56.329 0.026 0.000 1.442 22 c CB -0.679 41.817 42.510 -0.023 0.000 1.860 22 c HN 1.059 nan 8.230 nan 0.000 0.459 23 K N 4.108 124.460 120.400 -0.080 0.000 2.297 23 K HA 0.498 4.818 4.320 -0.000 0.000 0.286 23 K C 0.450 176.997 176.600 -0.088 0.000 1.053 23 K CA 0.262 56.471 56.287 -0.130 0.000 0.940 23 K CB 0.845 33.282 32.500 -0.105 0.000 1.019 23 K HN 0.834 nan 8.250 nan 0.000 0.475 24 T N 0.228 114.696 114.554 -0.143 0.000 2.940 24 T HA 0.630 4.980 4.350 -0.000 0.000 0.288 24 T C -0.401 174.220 174.700 -0.133 0.000 1.033 24 T CA -0.689 61.380 62.100 -0.051 0.000 1.033 24 T CB 1.542 70.472 68.868 0.104 0.000 1.079 24 T HN 0.601 nan 8.240 nan 0.000 0.496 25 S N -0.657 115.009 115.700 -0.056 0.000 2.588 25 S HA 0.707 5.177 4.470 -0.000 0.000 0.269 25 S C 0.697 175.292 174.600 -0.009 0.000 1.157 25 S CA -0.229 57.918 58.200 -0.088 0.000 0.824 25 S CB 0.946 64.104 63.200 -0.070 0.000 1.126 25 S HN 2.382 nan 8.310 nan 0.000 0.464 26 G N -0.103 108.680 108.800 -0.028 0.000 2.176 26 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.253 26 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.253 26 G C -0.261 174.710 174.900 0.119 0.000 0.979 26 G CA 1.068 46.180 45.100 0.021 0.000 0.641 26 G HN 2.182 nan 8.290 nan 0.000 0.530 27 Y N -2.074 118.202 120.300 -0.040 0.000 2.725 27 Y HA 0.717 5.267 4.550 -0.000 0.000 0.333 27 Y C -0.375 175.584 175.900 0.099 0.000 1.242 27 Y CA -2.422 55.682 58.100 0.007 0.000 1.059 27 Y CB 0.593 39.010 38.460 -0.072 0.000 1.306 27 Y HN 0.121 nan 8.280 nan 0.000 0.454 28 I N 3.724 124.396 120.570 0.170 0.000 2.389 28 I HA 0.040 4.210 4.170 -0.000 0.000 0.295 28 I C 0.816 176.973 176.117 0.066 0.000 1.117 28 I CA 0.159 61.510 61.300 0.085 0.000 1.317 28 I CB 0.034 38.123 38.000 0.148 0.000 1.431 28 I HN 0.748 nan 8.210 nan 0.000 0.521 29 F N 5.336 125.066 119.950 -0.365 0.000 2.115 29 F HA -0.323 4.204 4.527 -0.000 0.000 0.300 29 F C 2.590 178.382 175.800 -0.014 0.000 1.092 29 F CA 2.416 60.235 58.000 -0.302 0.000 1.245 29 F CB -0.256 38.579 39.000 -0.275 0.000 0.995 29 F HN 0.571 nan 8.300 nan 0.000 0.481 30 T N -3.476 111.040 114.554 -0.064 0.000 3.113 30 T HA -0.025 4.325 4.350 -0.000 0.000 0.263 30 T C 1.697 176.282 174.700 -0.191 0.000 1.143 30 T CA 1.037 63.029 62.100 -0.180 0.000 1.090 30 T CB -0.475 68.349 68.868 -0.074 0.000 0.922 30 T HN 0.218 nan 8.240 nan 0.000 0.521 31 S N 0.002 115.635 115.700 -0.112 0.000 2.556 31 S HA 0.336 4.806 4.470 -0.000 0.000 0.216 31 S C -0.660 173.640 174.600 -0.500 0.000 0.970 31 S CA -0.552 57.472 58.200 -0.292 0.000 0.912 31 S CB -0.116 62.885 63.200 -0.330 0.000 0.790 31 S HN 0.623 nan 8.310 nan 0.000 0.504 32 Y N -0.942 119.345 120.300 -0.020 0.000 2.512 32 Y HA 0.436 4.986 4.550 -0.000 0.000 0.348 32 Y C -0.723 175.181 175.900 0.007 0.000 0.990 32 Y CA -1.781 56.352 58.100 0.055 0.000 1.033 32 Y CB 0.772 39.316 38.460 0.140 0.000 1.259 32 Y HN 0.114 nan 8.280 nan 0.000 0.461 33 W N 3.654 125.097 121.300 0.238 0.000 2.216 33 W HA 0.470 5.130 4.660 -0.000 0.000 0.326 33 W C -0.455 176.214 176.519 0.250 0.000 1.319 33 W CA 0.052 57.506 57.345 0.182 0.000 1.213 33 W CB 0.411 30.007 29.460 0.225 0.000 1.171 33 W HN 0.179 nan 8.180 nan 0.000 0.557 34 I N 4.155 124.952 120.570 0.378 0.000 2.378 34 I HA 0.218 4.388 4.170 -0.000 0.000 0.291 34 I C 0.111 176.386 176.117 0.262 0.000 0.992 34 I CA -0.855 60.611 61.300 0.277 0.000 1.154 34 I CB 1.008 39.096 38.000 0.146 0.000 1.315 34 I HN 0.379 nan 8.210 nan 0.000 0.448 35 H N 4.217 123.309 119.070 0.036 0.000 2.616 35 H HA 0.332 4.888 4.556 -0.000 0.000 0.353 35 H C -1.490 173.724 175.328 -0.190 0.000 1.170 35 H CA -0.656 55.419 56.048 0.045 0.000 1.212 35 H CB 2.169 32.000 29.762 0.115 0.000 1.653 35 H HN 0.462 nan 8.280 nan 0.000 0.537 36 W N 1.191 122.457 121.300 -0.057 0.000 2.656 36 W HA 0.464 5.124 4.660 -0.000 0.000 0.327 36 W C -0.907 175.534 176.519 -0.130 0.000 1.041 36 W CA -0.431 56.880 57.345 -0.056 0.000 1.229 36 W CB 1.666 31.070 29.460 -0.094 0.000 1.397 36 W HN 0.166 nan 8.180 nan 0.000 0.479 37 V N 3.167 123.249 119.914 0.280 0.000 2.735 37 V HA 0.489 4.609 4.120 -0.000 0.000 0.310 37 V C -0.465 175.808 176.094 0.299 0.000 1.061 37 V CA -1.528 60.926 62.300 0.256 0.000 0.913 37 V CB 1.932 33.992 31.823 0.395 0.000 1.005 37 V HN 0.415 nan 8.190 nan 0.000 0.428 38 K N 3.094 123.574 120.400 0.134 0.000 2.207 38 K HA 0.661 4.981 4.320 -0.000 0.000 0.255 38 K C -1.030 175.584 176.600 0.023 0.000 0.941 38 K CA -0.607 55.647 56.287 -0.054 0.000 0.825 38 K CB 1.944 34.368 32.500 -0.126 0.000 1.119 38 K HN 0.778 nan 8.250 nan 0.000 0.430 39 Q N 3.997 123.762 119.800 -0.058 0.000 2.290 39 Q HA 0.316 4.656 4.340 -0.000 0.000 0.269 39 Q C -1.435 174.546 176.000 -0.032 0.000 1.016 39 Q CA -0.705 55.121 55.803 0.038 0.000 0.754 39 Q CB 1.508 30.357 28.738 0.186 0.000 1.247 39 Q HN 0.550 nan 8.270 nan 0.000 0.451 40 R N 1.326 121.830 120.500 0.007 0.000 2.604 40 R HA 0.351 4.691 4.340 -0.000 0.000 0.287 40 R C -0.212 176.108 176.300 0.034 0.000 0.970 40 R CA 0.004 56.111 56.100 0.012 0.000 0.946 40 R CB 1.642 31.960 30.300 0.030 0.000 1.127 40 R HN 0.971 nan 8.270 nan 0.000 0.473 41 S N 0.575 116.297 115.700 0.037 0.000 3.268 41 S HA -0.264 4.206 4.470 -0.000 0.000 0.347 41 S C 0.922 175.548 174.600 0.043 0.000 0.925 41 S CA 0.352 58.578 58.200 0.043 0.000 1.286 41 S CB -2.095 61.131 63.200 0.044 0.000 0.890 41 S HN 1.257 nan 8.310 nan 0.000 0.495 42 G N 1.708 110.535 108.800 0.046 0.000 2.602 42 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.310 42 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.310 42 G C -0.070 174.857 174.900 0.045 0.000 1.183 42 G CA 0.391 45.519 45.100 0.047 0.000 0.979 42 G HN 1.053 nan 8.290 nan 0.000 0.545 43 Q N 2.074 121.895 119.800 0.034 0.000 2.282 43 Q HA 0.413 4.753 4.340 -0.000 0.000 0.276 43 Q C 0.599 176.623 176.000 0.039 0.000 1.198 43 Q CA 0.820 56.641 55.803 0.030 0.000 0.943 43 Q CB -0.255 28.496 28.738 0.022 0.000 1.275 43 Q HN 1.679 nan 8.270 nan 0.000 0.424 44 G N 3.324 112.153 108.800 0.049 0.000 3.853 44 G HA2 0.125 4.085 3.960 -0.000 0.000 0.236 44 G HA3 0.125 4.085 3.960 -0.000 0.000 0.236 44 G C -0.627 174.319 174.900 0.077 0.000 3.905 44 G CA -0.764 44.371 45.100 0.059 0.000 0.533 44 G HN 0.413 nan 8.290 nan 0.000 0.246 45 L N 0.494 121.768 121.223 0.084 0.000 2.350 45 L HA 0.714 5.053 4.340 -0.000 0.000 0.275 45 L C 0.341 177.295 176.870 0.139 0.000 1.099 45 L CA -0.384 54.523 54.840 0.112 0.000 0.808 45 L CB 1.504 43.624 42.059 0.101 0.000 1.149 45 L HN 0.261 nan 8.230 nan 0.000 0.442 46 E N 1.227 121.526 120.200 0.165 0.000 2.331 46 E HA 0.154 4.504 4.350 -0.000 0.000 0.275 46 E C -1.851 174.869 176.600 0.200 0.000 0.895 46 E CA -0.747 55.781 56.400 0.212 0.000 0.753 46 E CB 2.478 32.340 29.700 0.269 0.000 1.216 46 E HN 0.439 nan 8.360 nan 0.000 0.434 47 W N 5.031 126.377 121.300 0.076 0.000 2.335 47 W HA 0.331 4.991 4.660 -0.000 0.000 0.306 47 W C -0.178 176.342 176.519 0.003 0.000 1.216 47 W CA -0.129 57.234 57.345 0.030 0.000 1.237 47 W CB 0.394 29.849 29.460 -0.009 0.000 1.243 47 W HN 0.626 nan 8.180 nan 0.000 0.493 48 I N 4.347 124.401 120.570 -0.860 0.000 2.522 48 I HA 0.331 4.501 4.170 -0.000 0.000 0.240 48 I C 1.111 176.577 176.117 -1.086 0.000 1.078 48 I CA 0.661 61.394 61.300 -0.945 0.000 1.422 48 I CB -0.437 37.097 38.000 -0.777 0.000 1.188 48 I HN 0.487 nan 8.210 nan 0.000 0.442 49 A N 0.442 122.477 122.820 -1.308 0.000 2.515 49 A HA 0.725 5.045 4.320 -0.000 0.000 0.292 49 A C -1.340 175.956 177.584 -0.481 0.000 1.065 49 A CA -0.741 50.691 52.037 -1.009 0.000 0.641 49 A CB 1.140 19.741 19.000 -0.666 0.000 1.306 49 A HN 0.276 nan 8.150 nan 0.000 0.441 50 R N 0.289 120.710 120.500 -0.132 0.000 2.771 50 R HA 0.898 5.238 4.340 -0.000 0.000 0.274 50 R C -0.860 175.609 176.300 0.283 0.000 0.987 50 R CA -0.581 55.541 56.100 0.037 0.000 0.908 50 R CB 1.717 31.849 30.300 -0.279 0.000 1.213 50 R HN 0.956 nan 8.270 nan 0.000 0.468 51 I N 0.583 121.375 120.570 0.370 0.000 4.020 51 I HA 0.563 4.733 4.170 -0.000 0.000 0.256 51 I C -2.380 173.700 176.117 -0.061 0.000 1.058 51 I CA -2.082 59.359 61.300 0.236 0.000 1.397 51 I CB 2.884 40.955 38.000 0.119 0.000 1.298 51 I HN 0.520 nan 8.210 nan 0.000 0.416 52 P HA 0.253 nan 4.420 nan 0.000 0.427 52 P C 0.782 177.932 177.300 -0.251 0.000 1.088 52 P CA 0.448 63.319 63.100 -0.381 0.000 1.694 52 P CB 0.858 32.028 31.700 -0.882 0.000 1.305 53 G N 0.527 109.156 108.800 -0.286 0.000 2.442 53 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 53 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 53 G C 1.317 176.137 174.900 -0.134 0.000 1.141 53 G CA 2.193 47.183 45.100 -0.183 0.000 0.763 53 G HN 0.408 nan 8.290 nan 0.000 0.554 54 T N -4.673 109.781 114.554 -0.166 0.000 2.959 54 T HA 0.416 4.766 4.350 -0.000 0.000 0.254 54 T C 1.819 176.475 174.700 -0.074 0.000 1.003 54 T CA 0.906 62.944 62.100 -0.103 0.000 0.950 54 T CB 0.517 69.327 68.868 -0.097 0.000 1.090 54 T HN 1.425 nan 8.240 nan 0.000 0.503 55 G N 1.312 110.053 108.800 -0.098 0.000 2.157 55 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 55 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 55 G C 0.175 175.061 174.900 -0.025 0.000 0.979 55 G CA 0.284 45.359 45.100 -0.042 0.000 0.650 55 G HN 0.971 nan 8.290 nan 0.000 0.529 56 S N 1.023 116.691 115.700 -0.053 0.000 2.516 56 S HA 0.579 5.049 4.470 -0.000 0.000 0.282 56 S C 0.712 175.398 174.600 0.143 0.000 1.286 56 S CA 1.201 59.423 58.200 0.037 0.000 1.066 56 S CB 0.469 63.728 63.200 0.099 0.000 0.884 56 S HN 1.522 nan 8.310 nan 0.000 0.491 57 T N 2.725 117.343 114.554 0.106 0.000 2.916 57 T HA 0.696 5.045 4.350 -0.000 0.000 0.292 57 T C -1.501 173.148 174.700 -0.085 0.000 1.055 57 T CA -0.669 61.493 62.100 0.104 0.000 1.009 57 T CB 1.066 69.885 68.868 -0.081 0.000 1.118 57 T HN 0.525 nan 8.240 nan 0.000 0.497 58 Y N -0.051 120.218 120.300 -0.053 0.000 2.433 58 Y HA 0.597 5.147 4.550 -0.000 0.000 0.337 58 Y C -1.190 174.652 175.900 -0.097 0.000 1.026 58 Y CA -1.088 57.041 58.100 0.049 0.000 1.037 58 Y CB 1.929 40.458 38.460 0.115 0.000 1.245 58 Y HN 0.710 nan 8.280 nan 0.000 0.443 59 Y N 1.182 121.643 120.300 0.268 0.000 2.468 59 Y HA 0.324 4.873 4.550 -0.000 0.000 0.342 59 Y C 0.167 176.234 175.900 0.279 0.000 1.021 59 Y CA -1.343 56.861 58.100 0.172 0.000 1.079 59 Y CB 1.343 39.867 38.460 0.106 0.000 1.226 59 Y HN 0.539 nan 8.280 nan 0.000 0.460 60 N N 1.933 120.889 118.700 0.426 0.000 2.497 60 N HA -0.053 4.687 4.740 -0.000 0.000 0.268 60 N C 0.998 176.738 175.510 0.384 0.000 1.171 60 N CA 0.290 53.638 53.050 0.497 0.000 0.948 60 N CB 1.150 39.972 38.487 0.558 0.000 1.069 60 N HN 0.840 nan 8.380 nan 0.000 0.460 61 E N 3.952 124.312 120.200 0.266 0.000 2.086 61 E HA -0.253 4.097 4.350 -0.000 0.000 0.200 61 E C 1.022 177.661 176.600 0.065 0.000 1.012 61 E CA 1.926 58.415 56.400 0.149 0.000 0.812 61 E CB 0.066 29.828 29.700 0.104 0.000 0.743 61 E HN 0.672 nan 8.360 nan 0.000 0.453 62 K N -1.051 119.355 120.400 0.009 0.000 2.127 62 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 62 K C 1.586 177.929 176.600 -0.427 0.000 1.047 62 K CA 1.538 57.671 56.287 -0.256 0.000 0.927 62 K CB -0.295 31.920 32.500 -0.474 0.000 0.716 62 K HN 0.244 nan 8.250 nan 0.000 0.450 63 F N 1.097 121.084 119.950 0.062 0.000 2.727 63 F HA 0.135 4.662 4.527 0.000 0.000 0.302 63 F C 0.268 176.044 175.800 -0.040 0.000 1.097 63 F CA -0.241 57.781 58.000 0.036 0.000 1.330 63 F CB 0.137 39.180 39.000 0.071 0.000 1.084 63 F HN -0.316 nan 8.300 nan 0.000 0.578 64 K N 0.685 121.106 120.400 0.035 0.000 2.412 64 K HA 0.313 4.633 4.320 -0.000 0.000 0.284 64 K C 1.179 177.705 176.600 -0.124 0.000 1.046 64 K CA 0.856 57.061 56.287 -0.137 0.000 0.999 64 K CB 0.283 32.727 32.500 -0.094 0.000 0.941 64 K HN 0.370 nan 8.250 nan 0.000 0.474 65 G N 2.881 111.575 108.800 -0.177 0.000 2.268 65 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.240 65 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.240 65 G C 0.988 175.845 174.900 -0.071 0.000 1.010 65 G CA 0.648 45.679 45.100 -0.115 0.000 0.618 65 G HN 0.597 nan 8.290 nan 0.000 0.516 66 K N 0.846 121.229 120.400 -0.028 0.000 2.141 66 K HA 0.692 5.012 4.320 -0.000 0.000 0.202 66 K C 1.243 177.856 176.600 0.021 0.000 1.045 66 K CA 1.545 57.851 56.287 0.031 0.000 0.971 66 K CB 0.074 32.652 32.500 0.130 0.000 0.795 66 K HN 0.975 nan 8.250 nan 0.000 0.459 67 A N 0.191 123.035 122.820 0.041 0.000 2.337 67 A HA 0.608 4.928 4.320 -0.000 0.000 0.329 67 A C -1.093 176.496 177.584 0.008 0.000 1.146 67 A CA -0.582 51.459 52.037 0.006 0.000 0.800 67 A CB 1.564 20.592 19.000 0.046 0.000 1.220 67 A HN 0.185 nan 8.150 nan 0.000 0.472 68 T N 3.112 117.665 114.554 -0.002 0.000 2.881 68 T HA 0.499 4.848 4.350 -0.000 0.000 0.291 68 T C -0.572 174.157 174.700 0.048 0.000 0.990 68 T CA -0.201 61.938 62.100 0.064 0.000 0.976 68 T CB 0.479 69.334 68.868 -0.022 0.000 0.970 68 T HN 0.481 nan 8.240 nan 0.000 0.438 69 L N 3.850 125.163 121.223 0.149 0.000 2.322 69 L HA 0.784 5.124 4.340 -0.000 0.000 0.279 69 L C 0.725 177.656 176.870 0.102 0.000 1.036 69 L CA -0.771 54.086 54.840 0.028 0.000 0.807 69 L CB 1.543 43.590 42.059 -0.020 0.000 1.226 69 L HN 0.749 nan 8.230 nan 0.000 0.433 70 T N -0.621 114.021 114.554 0.147 0.000 2.841 70 T HA 0.871 5.221 4.350 -0.000 0.000 0.296 70 T C -0.954 173.931 174.700 0.309 0.000 1.166 70 T CA -0.859 61.352 62.100 0.185 0.000 1.007 70 T CB 2.402 71.350 68.868 0.133 0.000 1.253 70 T HN 0.781 nan 8.240 nan 0.000 0.511 71 A N 0.884 123.888 122.820 0.305 0.000 2.488 71 A HA 0.633 4.953 4.320 -0.000 0.000 0.295 71 A C -1.621 176.188 177.584 0.375 0.000 1.045 71 A CA -0.695 51.585 52.037 0.404 0.000 0.703 71 A CB 1.702 20.904 19.000 0.337 0.000 1.271 71 A HN 0.825 nan 8.150 nan 0.000 0.400 72 D N 2.104 122.734 120.400 0.382 0.000 2.428 72 D HA 0.299 4.939 4.640 -0.000 0.000 0.221 72 D C 0.938 177.341 176.300 0.171 0.000 1.123 72 D CA -0.109 54.039 54.000 0.248 0.000 0.869 72 D CB 0.946 41.903 40.800 0.262 0.000 1.032 72 D HN 0.490 nan 8.370 nan 0.000 0.506 73 K N 1.072 121.602 120.400 0.217 0.000 2.097 73 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 73 K C 1.849 178.477 176.600 0.047 0.000 1.049 73 K CA 1.249 57.661 56.287 0.209 0.000 0.933 73 K CB 0.040 32.641 32.500 0.169 0.000 0.717 73 K HN 0.412 nan 8.250 nan 0.000 0.442 74 S N 0.626 116.342 115.700 0.027 0.000 2.442 74 S HA -0.100 4.370 4.470 -0.000 0.000 0.236 74 S C 1.816 176.381 174.600 -0.058 0.000 1.007 74 S CA 1.371 59.565 58.200 -0.009 0.000 0.965 74 S CB -0.148 63.055 63.200 0.005 0.000 0.773 74 S HN 0.284 nan 8.310 nan 0.000 0.504 75 S N -0.668 114.973 115.700 -0.099 0.000 2.603 75 S HA 0.392 4.862 4.470 -0.000 0.000 0.232 75 S C 0.492 174.882 174.600 -0.350 0.000 1.016 75 S CA 0.119 58.225 58.200 -0.158 0.000 0.976 75 S CB -0.062 63.090 63.200 -0.080 0.000 0.921 75 S HN 0.334 nan 8.310 nan 0.000 0.516 76 S N 1.065 116.404 115.700 -0.602 0.000 3.641 76 S HA -0.126 4.344 4.470 -0.000 0.000 0.346 76 S C -0.054 173.734 174.600 -1.354 0.000 1.074 76 S CA 1.051 58.414 58.200 -1.395 0.000 1.026 76 S CB -2.178 60.539 63.200 -0.805 0.000 0.908 76 S HN 0.788 nan 8.310 nan 0.000 0.479 77 T N 1.505 115.547 114.554 -0.853 0.000 2.807 77 T HA 0.714 5.064 4.350 -0.000 0.000 0.279 77 T C 0.094 174.650 174.700 -0.239 0.000 0.993 77 T CA 0.096 61.896 62.100 -0.499 0.000 0.970 77 T CB 1.833 70.440 68.868 -0.435 0.000 0.950 77 T HN 0.524 nan 8.240 nan 0.000 0.441 78 A N 3.033 125.824 122.820 -0.049 0.000 2.312 78 A HA 0.853 5.173 4.320 -0.000 0.000 0.328 78 A C -1.439 176.159 177.584 0.023 0.000 1.158 78 A CA -0.599 51.581 52.037 0.238 0.000 0.821 78 A CB 0.601 19.887 19.000 0.476 0.000 1.170 78 A HN 0.815 nan 8.150 nan 0.000 0.490 79 Y N -0.218 120.269 120.300 0.311 0.000 2.576 79 Y HA 0.692 5.242 4.550 -0.000 0.000 0.346 79 Y C -0.057 175.723 175.900 -0.200 0.000 1.018 79 Y CA -0.726 57.441 58.100 0.112 0.000 1.050 79 Y CB 2.446 40.926 38.460 0.033 0.000 1.280 79 Y HN 0.688 nan 8.280 nan 0.000 0.474 80 M N 2.895 122.290 119.600 -0.342 0.000 2.183 80 M HA 0.326 4.805 4.480 -0.000 0.000 0.277 80 M C -1.664 174.407 176.300 -0.381 0.000 0.995 80 M CA -0.337 54.567 55.300 -0.660 0.000 0.969 80 M CB 1.579 33.270 32.600 -1.515 0.000 1.659 80 M HN 0.826 nan 8.290 nan 0.000 0.462 81 Q N 4.167 123.826 119.800 -0.235 0.000 2.193 81 Q HA 0.844 5.184 4.340 -0.000 0.000 0.246 81 Q C -1.883 174.008 176.000 -0.181 0.000 0.959 81 Q CA -0.626 55.073 55.803 -0.173 0.000 0.904 81 Q CB 1.599 30.269 28.738 -0.113 0.000 1.238 81 Q HN 0.869 nan 8.270 nan 0.000 0.469 82 L N 1.374 122.606 121.223 0.014 0.000 2.592 82 L HA 0.503 4.843 4.340 -0.000 0.000 0.258 82 L C -1.117 175.777 176.870 0.040 0.000 0.926 82 L CA -0.646 54.214 54.840 0.033 0.000 0.885 82 L CB 2.369 44.451 42.059 0.037 0.000 1.380 82 L HN 0.630 nan 8.230 nan 0.000 0.415 83 K N 0.016 120.448 120.400 0.053 0.000 2.372 83 K HA 0.539 4.859 4.320 -0.000 0.000 0.251 83 K C 0.477 177.117 176.600 0.067 0.000 1.055 83 K CA -0.815 55.502 56.287 0.050 0.000 0.879 83 K CB 2.016 34.537 32.500 0.036 0.000 1.384 83 K HN 0.513 nan 8.250 nan 0.000 0.465 84 S N 1.141 116.875 115.700 0.057 0.000 2.372 84 S HA -0.205 4.265 4.470 -0.000 0.000 0.227 84 S C 1.350 175.997 174.600 0.079 0.000 1.044 84 S CA 1.833 60.071 58.200 0.065 0.000 1.050 84 S CB -0.291 62.938 63.200 0.048 0.000 0.901 84 S HN 0.524 nan 8.310 nan 0.000 0.447 85 E N 1.218 121.463 120.200 0.075 0.000 2.401 85 E HA -0.071 4.279 4.350 -0.000 0.000 0.199 85 E C 1.117 177.799 176.600 0.137 0.000 1.023 85 E CA 0.739 57.193 56.400 0.089 0.000 0.859 85 E CB -0.222 29.521 29.700 0.072 0.000 0.780 85 E HN 0.453 nan 8.360 nan 0.000 0.523 86 D N -0.211 120.282 120.400 0.155 0.000 2.347 86 D HA 0.024 4.664 4.640 -0.000 0.000 0.213 86 D C -0.080 176.375 176.300 0.258 0.000 0.985 86 D CA 0.310 54.453 54.000 0.238 0.000 0.879 86 D CB 0.117 41.032 40.800 0.193 0.000 0.919 86 D HN -0.059 nan 8.370 nan 0.000 0.526 87 S N 0.695 116.497 115.700 0.169 0.000 2.465 87 S HA 0.486 4.956 4.470 -0.000 0.000 0.280 87 S C 0.252 174.910 174.600 0.097 0.000 1.232 87 S CA -0.307 57.983 58.200 0.149 0.000 1.066 87 S CB 0.876 64.149 63.200 0.122 0.000 0.929 87 S HN 0.336 nan 8.310 nan 0.000 0.494 88 A N 3.398 126.258 122.820 0.066 0.000 2.483 88 A HA 0.652 4.971 4.320 -0.000 0.000 0.294 88 A C -1.418 176.052 177.584 -0.190 0.000 1.077 88 A CA -0.695 51.264 52.037 -0.129 0.000 0.633 88 A CB 0.611 19.404 19.000 -0.345 0.000 1.318 88 A HN 0.493 nan 8.150 nan 0.000 0.455 89 V N 0.612 120.346 119.914 -0.300 0.000 2.472 89 V HA 0.549 4.669 4.120 -0.000 0.000 0.290 89 V C -1.285 174.511 176.094 -0.497 0.000 1.037 89 V CA -0.155 61.965 62.300 -0.298 0.000 0.908 89 V CB 0.970 32.604 31.823 -0.316 0.000 0.985 89 V HN 0.663 nan 8.190 nan 0.000 0.454 90 Y N 3.952 124.144 120.300 -0.181 0.000 2.364 90 Y HA 0.672 5.222 4.550 -0.000 0.000 0.340 90 Y C -0.378 175.481 175.900 -0.068 0.000 0.975 90 Y CA -0.634 57.464 58.100 -0.004 0.000 1.089 90 Y CB 1.616 40.171 38.460 0.158 0.000 1.192 90 Y HN 0.488 nan 8.280 nan 0.000 0.454 91 F N 2.184 122.346 119.950 0.353 0.000 2.480 91 F HA 0.626 5.153 4.527 -0.000 0.000 0.329 91 F C 0.031 175.815 175.800 -0.026 0.000 1.091 91 F CA -1.169 56.972 58.000 0.235 0.000 0.972 91 F CB 1.256 40.492 39.000 0.392 0.000 1.150 91 F HN 0.535 nan 8.300 nan 0.000 0.467 92 c N 0.357 118.859 118.600 -0.163 0.000 2.454 92 c HA 0.941 5.511 4.570 -0.000 0.000 0.336 92 c C -0.174 173.683 174.090 -0.388 0.000 1.189 92 c CA -0.648 55.209 56.329 -0.787 0.000 1.877 92 c CB 1.049 42.765 42.510 -1.322 0.000 2.348 92 c HN 0.953 nan 8.230 nan 0.000 0.508 93 T N 1.134 115.403 114.554 -0.474 0.000 3.041 93 T HA 0.408 4.758 4.350 -0.000 0.000 0.321 93 T C -0.963 173.571 174.700 -0.278 0.000 1.184 93 T CA -0.360 61.404 62.100 -0.560 0.000 1.050 93 T CB 1.096 69.108 68.868 -1.427 0.000 1.159 93 T HN 0.965 nan 8.240 nan 0.000 0.469 94 R N 4.459 124.838 120.500 -0.203 0.000 2.870 94 R HA 0.107 4.447 4.340 -0.000 0.000 0.254 94 R C 1.437 177.677 176.300 -0.101 0.000 1.392 94 R CA -0.560 55.492 56.100 -0.080 0.000 1.322 94 R CB -0.224 29.930 30.300 -0.243 0.000 1.205 94 R HN 0.849 nan 8.270 nan 0.000 0.597 95 W N 4.279 125.415 121.300 -0.272 0.000 2.305 95 W HA -0.271 4.389 4.660 0.000 0.000 0.308 95 W C 0.759 177.191 176.519 -0.144 0.000 1.226 95 W CA 2.471 59.608 57.345 -0.347 0.000 1.253 95 W CB 0.154 29.227 29.460 -0.646 0.000 1.146 95 W HN 0.755 nan 8.180 nan 0.000 0.507 96 G N -0.617 108.152 108.800 -0.050 0.000 2.195 96 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.224 96 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.224 96 G C -0.063 174.851 174.900 0.023 0.000 0.990 96 G CA 0.014 45.051 45.100 -0.104 0.000 0.639 96 G HN 0.282 nan 8.290 nan 0.000 0.514 97 F N 3.187 123.116 119.950 -0.035 0.000 2.543 97 F HA 0.562 5.088 4.527 -0.000 0.000 0.375 97 F C 0.227 176.121 175.800 0.157 0.000 1.075 97 F CA -1.354 56.684 58.000 0.064 0.000 1.225 97 F CB 0.372 39.497 39.000 0.208 0.000 1.099 97 F HN 0.008 nan 8.300 nan 0.000 0.561 98 I N 9.224 129.455 120.570 -0.565 0.000 2.388 98 I HA 0.210 4.379 4.170 -0.000 0.000 0.281 98 I C -2.017 173.581 176.117 -0.865 0.000 1.046 98 I CA -2.481 58.545 61.300 -0.457 0.000 1.187 98 I CB 0.815 38.699 38.000 -0.194 0.000 1.351 98 I HN 0.429 nan 8.210 nan 0.000 0.472 99 P HA -0.095 nan 4.420 nan 0.000 0.303 99 P C 0.834 177.976 177.300 -0.264 0.000 1.438 99 P CA 0.459 63.217 63.100 -0.569 0.000 0.737 99 P CB -0.177 31.421 31.700 -0.170 0.000 1.402 100 M N 1.519 121.010 119.600 -0.182 0.000 2.226 100 M HA -0.067 4.413 4.480 -0.000 0.000 0.352 100 M C 0.359 176.428 176.300 -0.386 0.000 1.226 100 M CA 0.617 55.734 55.300 -0.304 0.000 0.943 100 M CB 0.303 32.699 32.600 -0.339 0.000 1.805 100 M HN -0.013 nan 8.290 nan 0.000 0.465 101 D N 4.760 124.900 120.400 -0.432 0.000 2.256 101 D HA 0.184 4.824 4.640 -0.000 0.000 0.250 101 D C -1.524 174.554 176.300 -0.371 0.000 1.093 101 D CA -0.013 53.778 54.000 -0.349 0.000 0.882 101 D CB 0.512 41.161 40.800 -0.251 0.000 1.185 101 D HN 0.504 nan 8.370 nan 0.000 0.437 102 Y N 0.272 120.483 120.300 -0.149 0.000 2.425 102 Y HA 0.432 4.982 4.550 -0.000 0.000 0.344 102 Y C -0.696 175.170 175.900 -0.058 0.000 0.969 102 Y CA -0.910 57.178 58.100 -0.021 0.000 1.052 102 Y CB 1.760 40.151 38.460 -0.115 0.000 1.215 102 Y HN 0.352 nan 8.280 nan 0.000 0.451 103 W N 0.909 122.267 121.300 0.096 0.000 2.781 103 W HA 0.694 5.353 4.660 -0.000 0.000 0.345 103 W C 0.306 176.885 176.519 0.099 0.000 1.085 103 W CA -1.221 56.161 57.345 0.062 0.000 1.198 103 W CB 1.406 30.851 29.460 -0.027 0.000 1.423 103 W HN 0.689 nan 8.180 nan 0.000 0.532 104 G N 1.159 110.157 108.800 0.330 0.000 2.616 104 G HA2 0.228 4.188 3.960 -0.000 0.000 0.268 104 G HA3 0.228 4.188 3.960 -0.000 0.000 0.268 104 G C 0.647 175.771 174.900 0.372 0.000 1.213 104 G CA -0.382 44.871 45.100 0.255 0.000 0.926 104 G HN 0.530 nan 8.290 nan 0.000 0.523 105 Q N -0.199 119.756 119.800 0.259 0.000 2.435 105 Q HA 0.229 4.569 4.340 -0.000 0.000 0.207 105 Q C 0.810 176.958 176.000 0.246 0.000 0.956 105 Q CA 0.989 56.947 55.803 0.258 0.000 0.917 105 Q CB -0.238 28.586 28.738 0.143 0.000 0.997 105 Q HN 1.812 nan 8.270 nan 0.000 0.497 106 G N 0.156 109.032 108.800 0.128 0.000 2.712 106 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.686 106 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.686 106 G C -0.967 173.864 174.900 -0.115 0.000 1.181 106 G CA -0.291 44.628 45.100 -0.302 0.000 0.762 106 G HN 0.183 nan 8.290 nan 0.000 0.641 107 T N 1.731 116.235 114.554 -0.084 0.000 2.840 107 T HA 0.535 4.885 4.350 -0.000 0.000 0.287 107 T C -0.061 174.669 174.700 0.050 0.000 0.991 107 T CA -0.430 61.689 62.100 0.033 0.000 0.964 107 T CB 1.595 70.538 68.868 0.124 0.000 0.954 107 T HN 1.036 nan 8.240 nan 0.000 0.438 108 L N 5.201 126.438 121.223 0.023 0.000 2.305 108 L HA 0.680 5.019 4.340 -0.000 0.000 0.281 108 L C -0.868 176.052 176.870 0.084 0.000 1.085 108 L CA -0.114 54.746 54.840 0.034 0.000 0.813 108 L CB 0.727 42.782 42.059 -0.006 0.000 1.157 108 L HN 0.420 nan 8.230 nan 0.000 0.436 109 V N 4.167 124.168 119.914 0.145 0.000 2.448 109 V HA 0.504 4.623 4.120 -0.000 0.000 0.295 109 V C -0.159 176.013 176.094 0.130 0.000 1.025 109 V CA -0.480 61.908 62.300 0.148 0.000 0.859 109 V CB 1.870 33.829 31.823 0.226 0.000 0.988 109 V HN 0.844 nan 8.190 nan 0.000 0.431 110 T N 4.346 118.961 114.554 0.101 0.000 2.791 110 T HA 0.439 4.789 4.350 -0.000 0.000 0.288 110 T C -0.311 174.471 174.700 0.137 0.000 0.999 110 T CA -0.340 61.833 62.100 0.121 0.000 0.952 110 T CB 1.403 70.329 68.868 0.096 0.000 0.938 110 T HN 0.316 nan 8.240 nan 0.000 0.444 111 V N 3.661 123.660 119.914 0.141 0.000 2.368 111 V HA 0.677 4.796 4.120 -0.000 0.000 0.266 111 V C 0.265 176.443 176.094 0.140 0.000 1.045 111 V CA -0.115 62.258 62.300 0.123 0.000 0.899 111 V CB 0.837 32.721 31.823 0.102 0.000 1.006 111 V HN 0.924 nan 8.190 nan 0.000 0.470 112 S N 2.754 118.545 115.700 0.150 0.000 2.552 112 S HA 0.393 4.863 4.470 -0.000 0.000 0.272 112 S C 0.545 175.210 174.600 0.109 0.000 1.150 112 S CA 0.106 58.393 58.200 0.145 0.000 0.849 112 S CB 2.148 65.511 63.200 0.273 0.000 1.113 112 S HN 0.853 nan 8.310 nan 0.000 0.458 113 S N 1.604 117.332 115.700 0.046 0.000 2.540 113 S HA 0.508 4.978 4.470 -0.000 0.000 0.218 113 S C 0.772 175.374 174.600 0.003 0.000 0.977 113 S CA 0.214 58.431 58.200 0.029 0.000 0.918 113 S CB -0.009 63.194 63.200 0.006 0.000 0.806 113 S HN 1.095 nan 8.310 nan 0.000 0.496 114 A N 2.168 124.959 122.820 -0.049 0.000 2.466 114 A HA 0.358 4.678 4.320 -0.000 0.000 0.238 114 A C 0.408 177.995 177.584 0.005 0.000 1.074 114 A CA -0.294 51.637 52.037 -0.177 0.000 0.774 114 A CB 0.159 18.744 19.000 -0.692 0.000 1.015 114 A HN 0.494 nan 8.150 nan 0.000 0.498 115 K N 0.820 121.218 120.400 -0.004 0.000 2.237 115 K HA 0.211 4.531 4.320 -0.000 0.000 0.270 115 K C -0.428 176.316 176.600 0.240 0.000 1.015 115 K CA -0.074 56.273 56.287 0.099 0.000 0.949 115 K CB 0.393 32.924 32.500 0.053 0.000 0.976 115 K HN 0.660 nan 8.250 nan 0.000 0.472 116 T N 3.023 117.722 114.554 0.242 0.000 2.779 116 T HA 0.115 4.465 4.350 -0.000 0.000 0.296 116 T C -0.625 174.231 174.700 0.261 0.000 0.938 116 T CA 0.094 62.373 62.100 0.298 0.000 1.119 116 T CB 0.638 69.620 68.868 0.191 0.000 0.891 116 T HN 0.490 nan 8.240 nan 0.000 0.526 117 T N 3.014 117.767 114.554 0.331 0.000 2.824 117 T HA 0.624 4.974 4.350 -0.000 0.000 0.282 117 T C 0.141 174.988 174.700 0.244 0.000 0.993 117 T CA -0.709 61.536 62.100 0.241 0.000 0.967 117 T CB 1.502 70.490 68.868 0.200 0.000 0.960 117 T HN 0.696 nan 8.240 nan 0.000 0.441 118 A N 5.183 128.106 122.820 0.172 0.000 2.425 118 A HA 0.633 4.953 4.320 -0.000 0.000 0.249 118 A C -2.083 175.524 177.584 0.038 0.000 1.084 118 A CA -1.223 50.888 52.037 0.123 0.000 0.781 118 A CB -0.207 18.850 19.000 0.094 0.000 1.019 118 A HN 0.556 nan 8.150 nan 0.000 0.490 119 P HA 0.289 nan 4.420 nan 0.000 0.279 119 P C -0.611 176.628 177.300 -0.102 0.000 1.252 119 P CA -0.344 62.726 63.100 -0.050 0.000 0.811 119 P CB 1.225 32.801 31.700 -0.207 0.000 1.035 120 S N 0.260 115.870 115.700 -0.150 0.000 2.437 120 S HA 0.375 4.845 4.470 -0.000 0.000 0.305 120 S C -0.146 174.106 174.600 -0.580 0.000 1.109 120 S CA -0.590 57.398 58.200 -0.354 0.000 1.099 120 S CB 0.709 63.699 63.200 -0.350 0.000 1.004 120 S HN 0.182 nan 8.310 nan 0.000 0.475 121 V N 4.809 124.390 119.914 -0.555 0.000 2.370 121 V HA 0.437 4.557 4.120 -0.000 0.000 0.283 121 V C -1.324 174.500 176.094 -0.450 0.000 1.023 121 V CA -0.606 61.436 62.300 -0.429 0.000 0.857 121 V CB 0.389 32.072 31.823 -0.232 0.000 0.985 121 V HN 0.765 nan 8.190 nan 0.000 0.443 122 Y N 6.090 126.397 120.300 0.012 0.000 2.350 122 Y HA 0.548 5.098 4.550 -0.000 0.000 0.338 122 Y C -2.226 173.696 175.900 0.035 0.000 0.961 122 Y CA -3.307 54.809 58.100 0.026 0.000 1.100 122 Y CB 1.975 40.454 38.460 0.032 0.000 1.179 122 Y HN 0.427 nan 8.280 nan 0.000 0.454 123 P HA 0.288 nan 4.420 nan 0.000 0.279 123 P C -0.972 176.412 177.300 0.140 0.000 1.239 123 P CA -0.246 62.947 63.100 0.156 0.000 0.789 123 P CB 1.591 33.376 31.700 0.142 0.000 0.933 124 L N 2.375 123.669 121.223 0.119 0.000 2.337 124 L HA 0.554 4.894 4.340 -0.000 0.000 0.269 124 L C 0.536 177.404 176.870 -0.003 0.000 1.018 124 L CA -0.808 54.074 54.840 0.070 0.000 0.876 124 L CB 1.205 43.311 42.059 0.078 0.000 1.236 124 L HN 0.343 nan 8.230 nan 0.000 0.436 125 A N 5.011 127.837 122.820 0.010 0.000 2.310 125 A HA 0.828 5.148 4.320 -0.000 0.000 0.299 125 A C -1.996 175.588 177.584 0.001 0.000 1.147 125 A CA -1.063 50.954 52.037 -0.033 0.000 0.818 125 A CB 0.276 19.365 19.000 0.149 0.000 1.096 125 A HN 0.463 nan 8.150 nan 0.000 0.495 126 P HA 0.432 nan 4.420 nan 0.000 0.297 126 P C 0.157 177.504 177.300 0.078 0.000 1.303 126 P CA -0.028 63.085 63.100 0.021 0.000 0.753 126 P CB 1.438 33.139 31.700 0.002 0.000 1.281 127 V N -2.102 117.849 119.914 0.061 0.000 3.264 127 V HA -0.035 4.085 4.120 -0.000 0.000 0.212 127 V C 1.196 177.317 176.094 0.045 0.000 1.617 127 V CA 0.841 63.179 62.300 0.062 0.000 1.064 127 V CB -0.100 31.753 31.823 0.051 0.000 1.059 127 V HN 0.638 nan 8.190 nan 0.000 0.482 128 C N 0.769 120.088 119.300 0.031 0.000 2.937 128 C HA 0.515 4.974 4.460 -0.000 0.000 0.426 128 C C 1.974 176.974 174.990 0.017 0.000 1.321 128 C CA 0.475 59.506 59.018 0.022 0.000 2.082 128 C CB -0.116 27.633 27.740 0.014 0.000 2.834 128 C HN 0.662 nan 8.230 nan 0.000 0.593 129 G N 2.001 110.809 108.800 0.013 0.000 3.474 129 G HA2 0.150 4.110 3.960 -0.000 0.000 0.269 129 G HA3 0.150 4.110 3.960 -0.000 0.000 0.269 129 G C 0.491 175.391 174.900 0.000 0.000 1.339 129 G CA 0.422 45.524 45.100 0.003 0.000 1.258 129 G HN 0.692 nan 8.290 nan 0.000 0.560 130 D N -1.686 118.725 120.400 0.020 0.000 2.360 130 D HA -0.004 4.636 4.640 -0.000 0.000 0.210 130 D C 1.218 177.536 176.300 0.030 0.000 1.047 130 D CA 0.528 54.549 54.000 0.035 0.000 0.854 130 D CB -0.479 40.365 40.800 0.074 0.000 0.936 130 D HN 0.058 nan 8.370 nan 0.000 0.514 131 T N -0.397 114.169 114.554 0.020 0.000 5.060 131 T HA -0.275 4.075 4.350 -0.000 0.000 0.309 131 T C 0.640 175.354 174.700 0.024 0.000 1.248 131 T CA 1.150 63.261 62.100 0.018 0.000 2.322 131 T CB -2.359 66.516 68.868 0.013 0.000 1.982 131 T HN 0.529 nan 8.240 nan 0.000 0.955 132 T N -0.977 113.595 114.554 0.031 0.000 14.164 132 T HA -0.165 4.185 4.350 -0.000 0.000 0.419 132 T C 1.016 175.739 174.700 0.038 0.000 1.441 132 T CA 1.214 63.334 62.100 0.033 0.000 2.332 132 T CB -1.343 67.539 68.868 0.024 0.000 2.758 132 T HN 1.441 nan 8.240 nan 0.000 0.250 133 G N -0.927 107.891 108.800 0.030 0.000 2.532 133 G HA2 0.492 4.452 3.960 -0.000 0.000 0.291 133 G HA3 0.492 4.452 3.960 -0.000 0.000 0.291 133 G C 0.771 175.687 174.900 0.027 0.000 1.349 133 G CA 0.872 45.990 45.100 0.030 0.000 1.038 133 G HN 1.796 nan 8.290 nan 0.000 0.518 134 S N -2.228 113.487 115.700 0.024 0.000 3.467 134 S HA -0.266 4.204 4.470 -0.000 0.000 0.248 134 S C 0.846 175.460 174.600 0.023 0.000 1.578 134 S CA 2.442 60.653 58.200 0.020 0.000 3.513 134 S CB -1.858 61.350 63.200 0.015 0.000 0.732 134 S HN 2.360 nan 8.310 nan 0.000 0.470 135 S N 1.048 116.761 115.700 0.023 0.000 2.632 135 S HA 0.835 5.304 4.470 -0.000 0.000 0.289 135 S C -0.555 174.060 174.600 0.025 0.000 1.115 135 S CA 0.016 58.228 58.200 0.020 0.000 0.889 135 S CB 2.236 65.439 63.200 0.005 0.000 1.116 135 S HN 1.916 nan 8.310 nan 0.000 0.486 136 V N -1.176 118.748 119.914 0.017 0.000 2.888 136 V HA 0.923 5.043 4.120 -0.000 0.000 0.309 136 V C -0.352 175.701 176.094 -0.068 0.000 1.114 136 V CA -0.226 62.078 62.300 0.007 0.000 0.940 136 V CB 1.199 33.069 31.823 0.078 0.000 1.021 136 V HN 1.322 nan 8.190 nan 0.000 0.426 137 T N 3.223 117.723 114.554 -0.090 0.000 2.823 137 T HA 0.804 5.154 4.350 -0.000 0.000 0.279 137 T C -0.521 174.052 174.700 -0.211 0.000 0.998 137 T CA -0.598 61.417 62.100 -0.140 0.000 0.994 137 T CB 1.199 70.029 68.868 -0.063 0.000 0.960 137 T HN 0.820 nan 8.240 nan 0.000 0.448 138 L N 2.357 123.391 121.223 -0.316 0.000 2.298 138 L HA 0.960 5.300 4.340 -0.000 0.000 0.268 138 L C 0.790 177.567 176.870 -0.155 0.000 1.010 138 L CA -1.282 53.350 54.840 -0.345 0.000 0.812 138 L CB 1.877 43.589 42.059 -0.579 0.000 1.331 138 L HN 0.969 nan 8.230 nan 0.000 0.450 139 G N -1.147 107.670 108.800 0.029 0.000 2.682 139 G HA2 0.544 4.504 3.960 -0.000 0.000 0.290 139 G HA3 0.544 4.504 3.960 -0.000 0.000 0.290 139 G C -2.273 172.861 174.900 0.391 0.000 1.425 139 G CA -0.368 44.881 45.100 0.249 0.000 0.807 139 G HN 0.631 nan 8.290 nan 0.000 0.482 140 c N 0.595 119.411 118.600 0.360 0.000 2.516 140 c HA 0.683 5.253 4.570 -0.000 0.000 0.338 140 c C -1.127 173.046 174.090 0.139 0.000 1.132 140 c CA -0.708 55.728 56.329 0.179 0.000 1.310 140 c CB 0.208 42.681 42.510 -0.061 0.000 1.898 140 c HN 0.819 nan 8.230 nan 0.000 0.452 141 L N 7.292 128.595 121.223 0.134 0.000 2.280 141 L HA 0.746 5.086 4.340 -0.000 0.000 0.287 141 L C -0.675 176.239 176.870 0.073 0.000 1.023 141 L CA 0.106 55.033 54.840 0.146 0.000 0.819 141 L CB 1.486 43.679 42.059 0.223 0.000 1.212 141 L HN 0.521 nan 8.230 nan 0.000 0.420 142 V N 6.033 125.986 119.914 0.064 0.000 2.334 142 V HA 0.544 4.664 4.120 -0.000 0.000 0.281 142 V C -0.183 176.005 176.094 0.157 0.000 1.016 142 V CA -0.631 61.679 62.300 0.017 0.000 0.832 142 V CB 0.818 32.619 31.823 -0.036 0.000 0.999 142 V HN 0.840 nan 8.190 nan 0.000 0.439 143 K N 2.326 122.793 120.400 0.112 0.000 2.482 143 K HA 0.840 5.160 4.320 -0.000 0.000 0.257 143 K C 0.410 177.101 176.600 0.151 0.000 0.969 143 K CA -0.433 55.958 56.287 0.173 0.000 0.842 143 K CB 2.198 34.795 32.500 0.161 0.000 1.359 143 K HN 0.932 nan 8.250 nan 0.000 0.441 144 G N 0.835 109.698 108.800 0.106 0.000 2.182 144 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.248 144 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.248 144 G C -0.663 174.309 174.900 0.119 0.000 1.042 144 G CA 0.815 45.961 45.100 0.077 0.000 0.775 144 G HN 0.770 nan 8.290 nan 0.000 0.501 145 Y N -2.080 118.246 120.300 0.044 0.000 2.567 145 Y HA 0.884 5.434 4.550 -0.000 0.000 0.333 145 Y C -0.528 175.522 175.900 0.249 0.000 1.106 145 Y CA -3.198 54.900 58.100 -0.004 0.000 1.157 145 Y CB 1.517 39.766 38.460 -0.351 0.000 1.277 145 Y HN 0.432 nan 8.280 nan 0.000 0.490 146 F N 3.402 123.500 119.950 0.247 0.000 2.639 146 F HA 0.618 5.145 4.527 -0.000 0.000 0.320 146 F C -3.089 172.967 175.800 0.426 0.000 1.128 146 F CA -1.894 56.294 58.000 0.314 0.000 1.037 146 F CB 2.369 41.460 39.000 0.152 0.000 1.288 146 F HN 0.476 nan 8.300 nan 0.000 0.463 147 P HA 0.298 nan 4.420 nan 0.000 0.317 147 P C -1.062 176.207 177.300 -0.052 0.000 1.301 147 P CA -0.339 62.331 63.100 -0.716 0.000 0.799 147 P CB 1.474 32.634 31.700 -0.900 0.000 1.344 148 E N 0.289 120.316 120.200 -0.289 0.000 2.392 148 E HA 0.264 4.614 4.350 -0.000 0.000 0.259 148 E C -1.742 174.804 176.600 -0.089 0.000 1.108 148 E CA -1.030 55.251 56.400 -0.199 0.000 0.916 148 E CB -0.056 29.394 29.700 -0.417 0.000 0.989 148 E HN 0.411 nan 8.360 nan 0.000 0.432 149 P HA 0.382 nan 4.420 nan 0.000 0.288 149 P C -0.867 176.435 177.300 0.003 0.000 1.297 149 P CA -0.613 62.465 63.100 -0.036 0.000 0.864 149 P CB 1.444 33.109 31.700 -0.058 0.000 1.237 150 V N -0.480 119.371 119.914 -0.106 0.000 2.823 150 V HA 0.442 4.562 4.120 -0.000 0.000 0.312 150 V C -0.211 175.793 176.094 -0.150 0.000 1.072 150 V CA -0.317 61.851 62.300 -0.219 0.000 0.937 150 V CB 2.324 33.782 31.823 -0.608 0.000 1.013 150 V HN 0.598 nan 8.190 nan 0.000 0.430 151 T N 5.715 120.184 114.554 -0.141 0.000 2.770 151 T HA 0.575 4.925 4.350 -0.000 0.000 0.283 151 T C -0.883 173.728 174.700 -0.147 0.000 0.988 151 T CA -0.185 61.846 62.100 -0.116 0.000 0.957 151 T CB 1.068 69.882 68.868 -0.091 0.000 0.930 151 T HN 0.331 nan 8.240 nan 0.000 0.443 161 S N -0.453 115.277 115.700 0.051 0.000 3.635 161 S HA -0.142 4.328 4.470 -0.000 0.000 0.328 161 S C 1.273 175.890 174.600 0.028 0.000 1.135 161 S CA 1.728 59.941 58.200 0.022 0.000 0.942 161 S CB -1.461 61.751 63.200 0.019 0.000 0.930 161 S HN 1.132 nan 8.310 nan 0.000 0.512 162 G N -0.543 108.287 108.800 0.049 0.000 2.199 162 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.254 162 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.254 162 G C 0.752 175.683 174.900 0.053 0.000 0.982 162 G CA 0.617 45.745 45.100 0.047 0.000 0.632 162 G HN 0.943 nan 8.290 nan 0.000 0.529 163 S N -0.834 114.901 115.700 0.059 0.000 2.515 163 S HA 0.240 4.710 4.470 -0.000 0.000 0.231 163 S C 0.516 175.148 174.600 0.052 0.000 0.987 163 S CA 1.106 59.335 58.200 0.049 0.000 0.936 163 S CB 0.118 63.347 63.200 0.048 0.000 0.766 163 S HN 0.708 nan 8.310 nan 0.000 0.528 164 L N 1.542 122.813 121.223 0.080 0.000 2.377 164 L HA 0.465 4.805 4.340 -0.000 0.000 0.270 164 L C 0.480 177.388 176.870 0.064 0.000 0.991 164 L CA -0.020 54.855 54.840 0.059 0.000 0.851 164 L CB 1.228 43.330 42.059 0.072 0.000 1.218 164 L HN 0.012 nan 8.230 nan 0.000 0.420 165 S N 0.135 115.843 115.700 0.014 0.000 2.631 165 S HA 0.175 4.645 4.470 -0.000 0.000 0.246 165 S C 0.380 174.946 174.600 -0.056 0.000 1.068 165 S CA 0.279 58.481 58.200 0.002 0.000 0.995 165 S CB -0.038 63.166 63.200 0.008 0.000 0.944 165 S HN 0.572 nan 8.310 nan 0.000 0.529 166 S N 1.933 117.594 115.700 -0.065 0.000 2.531 166 S HA 0.639 5.109 4.470 -0.000 0.000 0.279 166 S C 0.887 175.405 174.600 -0.137 0.000 1.305 166 S CA -0.089 58.057 58.200 -0.090 0.000 1.058 166 S CB 0.158 63.320 63.200 -0.063 0.000 0.899 166 S HN 1.634 nan 8.310 nan 0.000 0.493 170 H N 1.489 120.505 119.070 -0.090 0.000 2.646 170 H HA 0.651 5.207 4.556 -0.000 0.000 0.328 170 H C -0.398 174.689 175.328 -0.402 0.000 0.998 170 H CA -0.339 55.533 56.048 -0.293 0.000 1.225 170 H CB 1.882 31.416 29.762 -0.380 0.000 1.457 170 H HN 0.587 nan 8.280 nan 0.000 0.505 171 T N 4.692 119.091 114.554 -0.259 0.000 2.756 171 T HA 0.264 4.614 4.350 -0.000 0.000 0.290 171 T C -0.315 174.196 174.700 -0.314 0.000 0.985 171 T CA -0.650 61.347 62.100 -0.172 0.000 0.955 171 T CB 0.087 68.943 68.868 -0.019 0.000 0.930 171 T HN 0.231 nan 8.240 nan 0.000 0.451 172 F N 3.611 123.626 119.950 0.109 0.000 2.399 172 F HA 0.395 4.922 4.527 -0.000 0.000 0.342 172 F C -1.744 174.102 175.800 0.077 0.000 1.106 172 F CA -2.565 55.485 58.000 0.084 0.000 1.196 172 F CB -0.052 38.994 39.000 0.076 0.000 1.163 172 F HN 0.322 nan 8.300 nan 0.000 0.547 173 P HA 0.124 nan 4.420 nan 0.000 0.266 173 P C -0.750 176.655 177.300 0.175 0.000 1.195 173 P CA -0.199 62.990 63.100 0.148 0.000 0.768 173 P CB 0.486 32.262 31.700 0.127 0.000 0.838 174 A N 2.897 125.805 122.820 0.147 0.000 2.445 174 A HA 0.364 4.684 4.320 -0.000 0.000 0.242 174 A C -0.215 177.513 177.584 0.241 0.000 1.075 174 A CA 0.027 52.179 52.037 0.190 0.000 0.777 174 A CB 0.084 19.148 19.000 0.107 0.000 1.013 174 A HN 0.388 nan 8.150 nan 0.000 0.493 175 V N 2.851 122.918 119.914 0.254 0.000 2.588 175 V HA 0.363 4.483 4.120 -0.000 0.000 0.304 175 V C -0.475 175.687 176.094 0.113 0.000 1.042 175 V CA -0.541 61.868 62.300 0.183 0.000 0.877 175 V CB 1.456 33.337 31.823 0.097 0.000 0.996 175 V HN 0.847 nan 8.190 nan 0.000 0.425 176 L N 4.437 125.643 121.223 -0.027 0.000 2.292 176 L HA 0.631 4.970 4.340 -0.000 0.000 0.284 176 L C -0.308 176.454 176.870 -0.181 0.000 1.065 176 L CA 0.704 55.338 54.840 -0.345 0.000 0.806 176 L CB 1.107 42.855 42.059 -0.518 0.000 1.175 176 L HN 0.833 nan 8.230 nan 0.000 0.431 177 Q N 3.897 123.585 119.800 -0.185 0.000 2.296 177 Q HA 0.480 4.820 4.340 -0.000 0.000 0.254 177 Q C -0.885 175.043 176.000 -0.120 0.000 0.936 177 Q CA -0.292 55.443 55.803 -0.114 0.000 0.834 177 Q CB 1.412 30.111 28.738 -0.065 0.000 1.340 177 Q HN 0.984 nan 8.270 nan 0.000 0.428 182 L N 0.778 121.867 121.223 -0.224 0.000 2.409 182 L HA 0.481 4.820 4.340 -0.000 0.000 0.262 182 L C -0.946 175.752 176.870 -0.288 0.000 0.992 182 L CA -0.936 53.810 54.840 -0.156 0.000 0.817 182 L CB 1.901 43.917 42.059 -0.071 0.000 1.350 182 L HN -0.202 nan 8.230 nan 0.000 0.411 183 Y N -0.025 120.067 120.300 -0.347 0.000 2.354 183 Y HA 0.573 5.123 4.550 -0.000 0.000 0.322 183 Y C 0.348 175.993 175.900 -0.426 0.000 1.253 183 Y CA -0.307 57.496 58.100 -0.495 0.000 1.272 183 Y CB 1.984 39.886 38.460 -0.929 0.000 1.255 183 Y HN 0.373 nan 8.280 nan 0.000 0.500 184 T N 3.402 117.975 114.554 0.032 0.000 2.916 184 T HA 0.586 4.936 4.350 -0.000 0.000 0.298 184 T C -1.594 173.234 174.700 0.212 0.000 1.031 184 T CA -0.664 61.516 62.100 0.133 0.000 0.993 184 T CB 1.254 70.177 68.868 0.091 0.000 1.045 184 T HN 0.544 nan 8.240 nan 0.000 0.454 185 L N 2.498 123.882 121.223 0.268 0.000 2.393 185 L HA 0.898 5.237 4.340 -0.000 0.000 0.260 185 L C -0.963 176.030 176.870 0.205 0.000 1.002 185 L CA -0.368 54.620 54.840 0.246 0.000 0.818 185 L CB 2.038 44.255 42.059 0.263 0.000 1.369 185 L HN 0.834 nan 8.230 nan 0.000 0.412 186 S N 1.504 117.357 115.700 0.254 0.000 2.579 186 S HA 0.819 5.289 4.470 -0.000 0.000 0.272 186 S C -1.077 173.794 174.600 0.452 0.000 1.141 186 S CA -0.650 57.716 58.200 0.276 0.000 0.843 186 S CB 1.805 65.119 63.200 0.191 0.000 1.122 186 S HN 0.744 nan 8.310 nan 0.000 0.468 187 S N 0.687 116.636 115.700 0.416 0.000 2.540 187 S HA 0.811 5.281 4.470 -0.000 0.000 0.275 187 S C -0.914 174.015 174.600 0.548 0.000 1.123 187 S CA -0.314 58.171 58.200 0.475 0.000 0.907 187 S CB 1.397 64.828 63.200 0.385 0.000 1.081 187 S HN 1.541 nan 8.310 nan 0.000 0.476 188 S N 2.086 118.061 115.700 0.458 0.000 2.600 188 S HA 0.879 5.349 4.470 -0.000 0.000 0.300 188 S C -1.028 173.554 174.600 -0.030 0.000 1.087 188 S CA -0.781 57.567 58.200 0.246 0.000 0.965 188 S CB 1.621 64.985 63.200 0.274 0.000 1.089 188 S HN 1.118 nan 8.310 nan 0.000 0.496 189 V N 1.550 121.257 119.914 -0.346 0.000 2.668 189 V HA 0.639 4.759 4.120 -0.000 0.000 0.304 189 V C -1.114 174.753 176.094 -0.380 0.000 1.071 189 V CA -0.127 61.837 62.300 -0.560 0.000 0.894 189 V CB 2.104 33.160 31.823 -1.277 0.000 1.008 189 V HN 1.145 nan 8.190 nan 0.000 0.425 190 T N 6.484 120.893 114.554 -0.243 0.000 2.771 190 T HA 0.721 5.071 4.350 -0.000 0.000 0.281 190 T C -0.245 174.369 174.700 -0.144 0.000 0.982 190 T CA -0.225 61.781 62.100 -0.156 0.000 0.978 190 T CB 1.375 70.201 68.868 -0.068 0.000 0.930 190 T HN 1.058 nan 8.240 nan 0.000 0.447 191 V N 0.292 120.140 119.914 -0.110 0.000 3.119 191 V HA 0.895 5.015 4.120 -0.000 0.000 0.311 191 V C 0.175 176.264 176.094 -0.008 0.000 1.259 191 V CA -1.274 60.989 62.300 -0.060 0.000 1.067 191 V CB 1.352 33.144 31.823 -0.051 0.000 1.123 191 V HN 0.876 nan 8.190 nan 0.000 0.463 192 T N -1.652 112.911 114.554 0.016 0.000 2.909 192 T HA 0.333 4.683 4.350 -0.000 0.000 0.289 192 T C 1.040 175.777 174.700 0.063 0.000 1.005 192 T CA 0.342 62.460 62.100 0.030 0.000 1.084 192 T CB 1.077 69.958 68.868 0.022 0.000 0.975 192 T HN 0.869 nan 8.240 nan 0.000 0.509 193 S N 1.843 117.580 115.700 0.061 0.000 2.440 193 S HA -0.075 4.395 4.470 -0.000 0.000 0.240 193 S C 1.298 175.937 174.600 0.064 0.000 1.014 193 S CA 0.735 58.982 58.200 0.079 0.000 0.980 193 S CB -0.469 62.764 63.200 0.054 0.000 0.775 193 S HN 0.823 nan 8.310 nan 0.000 0.499 197 W N 4.827 126.118 121.300 -0.015 0.000 2.438 197 W HA 0.663 5.323 4.660 -0.000 0.000 0.324 197 W C -2.979 173.537 176.519 -0.003 0.000 1.119 197 W CA -1.765 55.575 57.345 -0.009 0.000 1.221 197 W CB 0.994 30.443 29.460 -0.018 0.000 1.253 197 W HN 0.074 nan 8.180 nan 0.000 0.555 201 Q N 2.389 122.189 119.800 0.001 0.000 2.340 201 Q HA 0.621 4.961 4.340 -0.000 0.000 0.268 201 Q C -0.838 175.244 176.000 0.136 0.000 1.031 201 Q CA -0.450 55.388 55.803 0.058 0.000 0.804 201 Q CB 2.053 30.833 28.738 0.070 0.000 1.286 201 Q HN 0.466 nan 8.270 nan 0.000 0.448 202 S N 2.262 118.041 115.700 0.133 0.000 2.549 202 S HA 0.371 4.841 4.470 -0.000 0.000 0.279 202 S C 0.101 174.845 174.600 0.241 0.000 1.321 202 S CA -0.442 57.883 58.200 0.208 0.000 1.054 202 S CB 0.520 63.808 63.200 0.146 0.000 0.899 202 S HN 0.440 nan 8.310 nan 0.000 0.497 203 I N 2.976 123.735 120.570 0.315 0.000 2.406 203 I HA 0.427 4.597 4.170 -0.000 0.000 0.290 203 I C 0.383 176.679 176.117 0.299 0.000 0.999 203 I CA -0.180 61.272 61.300 0.253 0.000 1.124 203 I CB 1.061 39.124 38.000 0.106 0.000 1.289 203 I HN 0.746 nan 8.210 nan 0.000 0.441 207 N N 3.678 122.158 118.700 -0.366 0.000 2.408 207 N HA 0.714 5.454 4.740 -0.000 0.000 0.280 207 N C -0.953 174.412 175.510 -0.241 0.000 1.002 207 N CA -0.587 52.330 53.050 -0.222 0.000 0.907 207 N CB 1.939 40.338 38.487 -0.147 0.000 1.161 207 N HN 0.481 nan 8.380 nan 0.000 0.488 208 V N 0.883 120.681 119.914 -0.193 0.000 2.656 208 V HA 0.851 4.971 4.120 -0.000 0.000 0.307 208 V C -0.546 175.465 176.094 -0.139 0.000 1.051 208 V CA -0.824 61.362 62.300 -0.190 0.000 0.893 208 V CB 1.558 33.253 31.823 -0.213 0.000 0.999 208 V HN 0.792 nan 8.190 nan 0.000 0.426 209 A N 2.476 125.219 122.820 -0.128 0.000 2.393 209 A HA 0.754 5.074 4.320 -0.000 0.000 0.306 209 A C -0.907 176.643 177.584 -0.058 0.000 1.050 209 A CA -0.488 51.498 52.037 -0.085 0.000 0.724 209 A CB 1.197 20.151 19.000 -0.077 0.000 1.248 209 A HN 1.008 nan 8.150 nan 0.000 0.424 210 H N 5.092 124.067 119.070 -0.158 0.000 2.854 210 H HA 0.253 4.809 4.556 -0.000 0.000 0.275 210 H C -2.055 173.214 175.328 -0.098 0.000 1.198 210 H CA -1.977 53.970 56.048 -0.168 0.000 1.489 210 H CB 1.682 31.329 29.762 -0.193 0.000 1.519 210 H HN 0.460 nan 8.280 nan 0.000 0.503 211 P HA -0.239 nan 4.420 nan 0.000 0.216 211 P C 1.434 178.559 177.300 -0.291 0.000 1.157 211 P CA 1.862 64.831 63.100 -0.219 0.000 0.880 211 P CB 0.138 31.742 31.700 -0.160 0.000 0.791 212 A N 0.396 122.912 122.820 -0.506 0.000 1.986 212 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 212 A C 2.150 179.588 177.584 -0.243 0.000 1.171 212 A CA 2.583 54.386 52.037 -0.390 0.000 0.640 212 A CB -1.299 17.437 19.000 -0.440 0.000 0.811 212 A HN 0.451 nan 8.150 nan 0.000 0.451 213 S N -2.764 112.782 115.700 -0.257 0.000 2.593 213 S HA 0.350 4.820 4.470 -0.000 0.000 0.236 213 S C 0.497 175.090 174.600 -0.011 0.000 0.991 213 S CA 0.677 58.870 58.200 -0.012 0.000 0.963 213 S CB -0.084 63.225 63.200 0.181 0.000 0.865 213 S HN 0.736 nan 8.310 nan 0.000 0.488 214 S N 1.094 116.755 115.700 -0.065 0.000 3.581 214 S HA -0.138 4.332 4.470 -0.000 0.000 0.354 214 S C 0.193 174.784 174.600 -0.015 0.000 1.059 214 S CA 1.033 59.209 58.200 -0.041 0.000 1.060 214 S CB -2.259 60.926 63.200 -0.025 0.000 0.908 214 S HN 0.787 nan 8.310 nan 0.000 0.475 215 T N 1.763 116.320 114.554 0.004 0.000 2.882 215 T HA 0.595 4.945 4.350 -0.000 0.000 0.287 215 T C -0.034 174.657 174.700 -0.015 0.000 0.992 215 T CA -0.431 61.676 62.100 0.013 0.000 1.076 215 T CB 1.371 70.270 68.868 0.052 0.000 0.961 215 T HN 0.179 nan 8.240 nan 0.000 0.490 216 K N 2.710 123.092 120.400 -0.029 0.000 2.656 216 K HA 0.531 4.851 4.320 -0.000 0.000 0.253 216 K C -1.439 175.132 176.600 -0.049 0.000 1.002 216 K CA -0.778 55.482 56.287 -0.045 0.000 0.880 216 K CB 0.708 33.184 32.500 -0.039 0.000 1.232 216 K HN 0.486 nan 8.250 nan 0.000 0.456 217 V N -0.656 119.216 119.914 -0.069 0.000 3.007 217 V HA 0.768 4.888 4.120 -0.000 0.000 0.311 217 V C -1.164 174.881 176.094 -0.082 0.000 1.120 217 V CA -0.836 61.423 62.300 -0.068 0.000 0.980 217 V CB 2.332 34.108 31.823 -0.077 0.000 1.033 217 V HN 0.682 nan 8.190 nan 0.000 0.429 218 D N 2.113 122.477 120.400 -0.060 0.000 2.629 218 D HA 0.597 5.237 4.640 -0.000 0.000 0.250 218 D C -0.880 175.398 176.300 -0.037 0.000 1.126 218 D CA -0.528 53.437 54.000 -0.060 0.000 0.852 218 D CB 1.917 42.697 40.800 -0.033 0.000 1.335 218 D HN 0.430 nan 8.370 nan 0.000 0.518 219 K N 2.020 122.392 120.400 -0.047 0.000 2.358 219 K HA 0.340 4.660 4.320 -0.000 0.000 0.260 219 K C -0.609 176.021 176.600 0.051 0.000 0.956 219 K CA -0.702 55.586 56.287 0.001 0.000 0.834 219 K CB 2.103 34.598 32.500 -0.009 0.000 1.102 219 K HN 0.321 nan 8.250 nan 0.000 0.431 220 K N 3.389 123.843 120.400 0.089 0.000 2.205 220 K HA 0.262 4.582 4.320 -0.000 0.000 0.279 220 K C -0.053 176.657 176.600 0.183 0.000 1.027 220 K CA -0.599 55.773 56.287 0.143 0.000 0.932 220 K CB 0.620 33.197 32.500 0.129 0.000 1.032 220 K HN 0.358 nan 8.250 nan 0.000 0.466 221 I N 5.161 125.877 120.570 0.243 0.000 2.294 221 I HA 0.112 4.282 4.170 -0.000 0.000 0.295 221 I C 0.240 176.619 176.117 0.435 0.000 1.098 221 I CA -0.049 61.401 61.300 0.250 0.000 1.277 221 I CB 0.220 38.263 38.000 0.072 0.000 1.434 221 I HN 0.564 nan 8.210 nan 0.000 0.498 222 E N 7.243 127.644 120.200 0.334 0.000 2.266 222 E HA 0.431 4.781 4.350 -0.000 0.000 0.277 222 E C -1.974 174.865 176.600 0.400 0.000 1.018 222 E CA -1.550 55.038 56.400 0.313 0.000 0.840 222 E CB 0.868 30.673 29.700 0.176 0.000 1.082 222 E HN 0.311 nan 8.360 nan 0.000 0.395 223 P HA 0.000 nan 4.420 nan 0.000 0.216 223 P CA 0.000 63.269 63.100 0.282 0.000 0.800 223 P CB 0.000 31.656 31.700 -0.073 0.000 0.726