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 3ghz_1_C DATA FIRST_RESID 0 DATA SEQUENCE AMRIGHGFDV HAFGGEGPII IGGVRIPYEK GLLAHSDGDV ALHALTDALL DATA SEQUENCE GAAALGDIGK LFPDTDPAFK GADSRELLRE AWRRIQAKGY TLGNVDVTII DATA SEQUENCE AQAPKMLPHI PQMRVFIAED LGCHMDEVNV KATTTEKLGF TGRGEGIACE DATA SEQUENCE AVALLMK 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.642 177.584 0.097 0.000 1.274 0 A CA 0.000 52.075 52.037 0.063 0.000 0.836 0 A CB 0.000 19.030 19.000 0.050 0.000 0.831 1 M N 1.527 121.178 119.600 0.085 0.000 2.409 1 M HA 0.645 5.125 4.480 -0.001 0.000 0.329 1 M C 0.124 176.479 176.300 0.091 0.000 1.180 1 M CA -0.055 55.301 55.300 0.093 0.000 1.053 1 M CB 1.098 33.737 32.600 0.066 0.000 1.586 1 M HN 0.572 nan 8.290 nan 0.000 0.461 2 R N 1.768 122.317 120.500 0.082 0.000 2.651 2 R HA 0.637 4.977 4.340 -0.001 0.000 0.278 2 R C -1.207 175.104 176.300 0.018 0.000 1.010 2 R CA -0.689 55.437 56.100 0.043 0.000 0.896 2 R CB 2.648 32.951 30.300 0.006 0.000 1.211 2 R HN 0.804 nan 8.270 nan 0.000 0.456 3 I N 0.311 120.892 120.570 0.017 0.000 2.607 3 I HA 0.735 4.904 4.170 -0.001 0.000 0.305 3 I C -0.348 175.781 176.117 0.020 0.000 0.995 3 I CA -0.373 60.941 61.300 0.023 0.000 1.148 3 I CB 2.091 40.110 38.000 0.031 0.000 1.323 3 I HN 0.736 nan 8.210 nan 0.000 0.461 4 G N 4.330 113.152 108.800 0.036 0.000 2.690 4 G HA2 0.386 4.346 3.960 -0.001 0.000 0.291 4 G HA3 0.386 4.346 3.960 -0.001 0.000 0.291 4 G C -2.145 172.821 174.900 0.111 0.000 1.403 4 G CA -0.342 44.792 45.100 0.057 0.000 0.864 4 G HN 0.728 nan 8.290 nan 0.000 0.480 5 H N -0.651 118.431 119.070 0.021 0.000 2.806 5 H HA 0.706 5.262 4.556 -0.001 0.000 0.367 5 H C -0.814 174.549 175.328 0.058 0.000 1.136 5 H CA -0.245 55.825 56.048 0.038 0.000 1.178 5 H CB 2.100 31.880 29.762 0.031 0.000 1.718 5 H HN 0.937 nan 8.280 nan 0.000 0.540 6 G N 2.544 110.991 108.800 -0.588 0.000 2.619 6 G HA2 0.505 4.465 3.960 -0.001 0.000 0.296 6 G HA3 0.505 4.465 3.960 -0.001 0.000 0.296 6 G C -2.303 172.400 174.900 -0.327 0.000 1.334 6 G CA -0.625 44.290 45.100 -0.308 0.000 0.934 6 G HN 0.400 nan 8.290 nan 0.000 0.476 7 F N 0.838 120.662 119.950 -0.211 0.000 2.604 7 F HA 0.621 5.148 4.527 -0.001 0.000 0.316 7 F C -1.782 174.002 175.800 -0.026 0.000 1.136 7 F CA -0.743 57.200 58.000 -0.095 0.000 0.989 7 F CB 2.612 41.622 39.000 0.017 0.000 1.258 7 F HN 0.559 nan 8.300 nan 0.000 0.451 8 D N 3.185 123.214 120.400 -0.618 0.000 2.596 8 D HA 0.776 5.416 4.640 -0.001 0.000 0.234 8 D C -1.850 174.079 176.300 -0.617 0.000 1.181 8 D CA -0.251 53.489 54.000 -0.434 0.000 0.856 8 D CB 2.865 43.586 40.800 -0.132 0.000 1.498 8 D HN 0.371 nan 8.370 nan 0.000 0.446 9 V N 2.443 122.097 119.914 -0.434 0.000 2.808 9 V HA 0.482 4.602 4.120 -0.001 0.000 0.308 9 V C -0.978 174.821 176.094 -0.491 0.000 1.099 9 V CA -0.701 61.393 62.300 -0.343 0.000 0.920 9 V CB 2.232 33.923 31.823 -0.221 0.000 1.014 9 V HN 0.618 nan 8.190 nan 0.000 0.425 10 H N 1.553 120.542 119.070 -0.134 0.000 2.821 10 H HA 0.754 5.310 4.556 -0.001 0.000 0.373 10 H C -0.115 175.091 175.328 -0.202 0.000 1.165 10 H CA -0.296 55.674 56.048 -0.130 0.000 1.154 10 H CB 2.420 32.127 29.762 -0.092 0.000 1.765 10 H HN 0.816 nan 8.280 nan 0.000 0.549 11 A N 2.116 124.926 122.820 -0.016 0.000 2.304 11 A HA 0.478 4.798 4.320 -0.001 0.000 0.301 11 A C -0.671 176.901 177.584 -0.020 0.000 1.132 11 A CA -0.375 51.623 52.037 -0.065 0.000 0.819 11 A CB 0.060 19.057 19.000 -0.006 0.000 1.094 11 A HN 0.384 nan 8.150 nan 0.000 0.492 12 F N 0.734 120.752 119.950 0.113 0.000 2.410 12 F HA 0.556 5.083 4.527 -0.001 0.000 0.334 12 F C 1.166 177.009 175.800 0.072 0.000 1.134 12 F CA 0.672 58.738 58.000 0.110 0.000 1.227 12 F CB 1.392 40.479 39.000 0.145 0.000 1.194 12 F HN 0.766 nan 8.300 nan 0.000 0.571 13 G N -0.116 108.860 108.800 0.294 0.000 2.579 13 G HA2 0.549 4.508 3.960 -0.001 0.000 0.292 13 G HA3 0.549 4.508 3.960 -0.001 0.000 0.292 13 G C -0.486 174.470 174.900 0.093 0.000 1.484 13 G CA 0.056 45.245 45.100 0.148 0.000 0.813 13 G HN 1.146 nan 8.290 nan 0.000 0.515 14 G N -0.120 108.705 108.800 0.042 0.000 2.575 14 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.267 14 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.267 14 G C -0.064 174.825 174.900 -0.018 0.000 1.264 14 G CA 0.407 45.515 45.100 0.012 0.000 0.935 14 G HN 0.890 nan 8.290 nan 0.000 0.568 15 E N 0.046 120.233 120.200 -0.022 0.000 2.222 15 E HA 0.537 4.887 4.350 -0.001 0.000 0.267 15 E C 0.948 177.535 176.600 -0.021 0.000 0.963 15 E CA -0.269 56.101 56.400 -0.050 0.000 0.837 15 E CB 1.419 31.092 29.700 -0.046 0.000 1.183 15 E HN 0.842 nan 8.360 nan 0.000 0.403 16 G N 1.501 110.280 108.800 -0.035 0.000 2.611 16 G HA2 0.261 4.220 3.960 -0.001 0.000 0.273 16 G HA3 0.261 4.220 3.960 -0.001 0.000 0.273 16 G C -2.091 172.817 174.900 0.013 0.000 1.305 16 G CA -0.617 44.496 45.100 0.022 0.000 1.010 16 G HN 0.327 nan 8.290 nan 0.000 0.509 17 P HA 0.354 nan 4.420 nan 0.000 0.277 17 P C -0.099 177.234 177.300 0.055 0.000 1.271 17 P CA -0.356 62.769 63.100 0.042 0.000 0.795 17 P CB 0.987 32.695 31.700 0.013 0.000 1.101 18 I N -2.732 117.875 120.570 0.062 0.000 2.822 18 I HA 0.573 4.743 4.170 -0.001 0.000 0.312 18 I C -0.297 175.807 176.117 -0.021 0.000 1.011 18 I CA -1.382 59.949 61.300 0.051 0.000 1.105 18 I CB 1.523 39.593 38.000 0.118 0.000 1.291 18 I HN 0.067 nan 8.210 nan 0.000 0.474 19 I N 4.895 125.438 120.570 -0.045 0.000 2.382 19 I HA 0.437 4.606 4.170 -0.001 0.000 0.286 19 I C -0.849 175.214 176.117 -0.090 0.000 1.002 19 I CA -0.484 60.772 61.300 -0.073 0.000 1.135 19 I CB 1.580 39.526 38.000 -0.089 0.000 1.288 19 I HN 0.390 nan 8.210 nan 0.000 0.448 20 I N 4.417 124.941 120.570 -0.077 0.000 2.499 20 I HA 0.310 4.479 4.170 -0.001 0.000 0.288 20 I C 0.974 177.074 176.117 -0.028 0.000 1.048 20 I CA -0.408 60.848 61.300 -0.073 0.000 1.062 20 I CB 1.445 39.405 38.000 -0.067 0.000 1.238 20 I HN 0.854 nan 8.210 nan 0.000 0.426 21 G N 4.488 113.269 108.800 -0.033 0.000 2.321 21 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.287 21 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.287 21 G C 1.076 176.044 174.900 0.114 0.000 1.018 21 G CA 0.953 46.068 45.100 0.025 0.000 0.855 21 G HN 1.735 nan 8.290 nan 0.000 0.507 22 G N -3.333 105.472 108.800 0.010 0.000 2.179 22 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.260 22 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.260 22 G C 0.432 175.357 174.900 0.041 0.000 0.977 22 G CA 0.628 45.670 45.100 -0.096 0.000 0.641 22 G HN 1.676 nan 8.290 nan 0.000 0.533 23 V N 1.022 121.040 119.914 0.172 0.000 2.439 23 V HA 0.641 4.761 4.120 -0.001 0.000 0.282 23 V C 0.570 176.670 176.094 0.010 0.000 1.039 23 V CA -0.942 61.469 62.300 0.186 0.000 0.913 23 V CB 1.555 33.468 31.823 0.150 0.000 0.983 23 V HN 0.301 nan 8.190 nan 0.000 0.460 24 R N 4.584 125.091 120.500 0.010 0.000 2.216 24 R HA 0.553 4.893 4.340 -0.001 0.000 0.332 24 R C -0.664 175.570 176.300 -0.110 0.000 1.056 24 R CA -0.004 56.072 56.100 -0.041 0.000 0.901 24 R CB 0.096 30.390 30.300 -0.009 0.000 1.039 24 R HN 0.610 nan 8.270 nan 0.000 0.456 25 I N 5.515 125.985 120.570 -0.167 0.000 2.362 25 I HA 0.335 4.505 4.170 -0.001 0.000 0.289 25 I C -1.957 174.118 176.117 -0.070 0.000 0.994 25 I CA -2.550 58.583 61.300 -0.278 0.000 1.158 25 I CB 2.086 39.828 38.000 -0.429 0.000 1.315 25 I HN 0.351 nan 8.210 nan 0.000 0.451 26 P HA 0.076 nan 4.420 nan 0.000 0.268 26 P C -1.408 175.984 177.300 0.152 0.000 1.205 26 P CA 0.295 63.431 63.100 0.060 0.000 0.771 26 P CB 0.764 32.501 31.700 0.061 0.000 0.858 27 Y N 0.546 120.818 120.300 -0.046 0.000 2.604 27 Y HA 0.096 4.645 4.550 -0.001 0.000 0.331 27 Y C 1.294 177.140 175.900 -0.090 0.000 1.158 27 Y CA -1.075 56.981 58.100 -0.074 0.000 1.056 27 Y CB 1.450 39.853 38.460 -0.094 0.000 1.330 27 Y HN 0.536 nan 8.280 nan 0.000 0.457 28 E N 1.726 121.499 120.200 -0.711 0.000 2.265 28 E HA -0.043 4.307 4.350 -0.001 0.000 0.196 28 E C -0.604 175.676 176.600 -0.533 0.000 0.996 28 E CA 1.159 57.227 56.400 -0.554 0.000 0.832 28 E CB 0.291 29.669 29.700 -0.536 0.000 0.756 28 E HN 0.452 nan 8.360 nan 0.000 0.491 29 K N -0.056 119.889 120.400 -0.758 0.000 2.340 29 K HA 0.553 4.873 4.320 -0.001 0.000 0.244 29 K C -0.235 176.352 176.600 -0.021 0.000 0.973 29 K CA -0.549 55.519 56.287 -0.365 0.000 0.828 29 K CB 2.133 34.322 32.500 -0.519 0.000 1.226 29 K HN 0.116 nan 8.250 nan 0.000 0.437 30 G N 0.804 109.663 108.800 0.098 0.000 2.705 30 G HA2 0.629 4.589 3.960 -0.001 0.000 0.299 30 G HA3 0.629 4.589 3.960 -0.001 0.000 0.299 30 G C -1.068 174.024 174.900 0.320 0.000 1.315 30 G CA -0.809 44.402 45.100 0.186 0.000 1.045 30 G HN 0.337 nan 8.290 nan 0.000 0.517 31 L N -0.213 121.131 121.223 0.202 0.000 2.334 31 L HA 0.455 4.795 4.340 -0.001 0.000 0.276 31 L C -0.432 176.467 176.870 0.049 0.000 1.014 31 L CA -0.664 54.257 54.840 0.135 0.000 0.815 31 L CB 1.994 44.074 42.059 0.035 0.000 1.268 31 L HN 0.208 nan 8.230 nan 0.000 0.428 32 L N 3.501 124.761 121.223 0.061 0.000 2.265 32 L HA 0.761 5.100 4.340 -0.001 0.000 0.288 32 L C -0.019 176.868 176.870 0.029 0.000 1.058 32 L CA -0.095 54.778 54.840 0.055 0.000 0.809 32 L CB 1.110 43.219 42.059 0.083 0.000 1.179 32 L HN 0.749 nan 8.230 nan 0.000 0.429 33 A N 1.197 124.005 122.820 -0.020 0.000 2.599 33 A HA 0.236 4.556 4.320 -0.001 0.000 0.294 33 A C 0.053 177.667 177.584 0.050 0.000 1.055 33 A CA -0.594 51.412 52.037 -0.051 0.000 0.683 33 A CB 0.826 19.528 19.000 -0.496 0.000 1.278 33 A HN 0.797 nan 8.150 nan 0.000 0.412 34 H N 1.004 120.092 119.070 0.029 0.000 2.326 34 H HA -0.050 4.505 4.556 -0.001 0.000 0.301 34 H C 1.499 176.851 175.328 0.041 0.000 1.081 34 H CA 2.160 58.238 56.048 0.050 0.000 1.334 34 H CB 0.283 30.097 29.762 0.087 0.000 1.385 34 H HN 0.832 nan 8.280 nan 0.000 0.504 35 S N 0.696 116.419 115.700 0.039 0.000 2.546 35 S HA -0.070 4.400 4.470 -0.001 0.000 0.265 35 S C 1.183 175.745 174.600 -0.063 0.000 1.190 35 S CA -0.054 58.138 58.200 -0.013 0.000 1.014 35 S CB 0.346 63.603 63.200 0.095 0.000 1.087 35 S HN 0.490 nan 8.310 nan 0.000 0.525 36 D N -1.171 119.191 120.400 -0.063 0.000 2.378 36 D HA 0.153 4.793 4.640 -0.001 0.000 0.222 36 D C 1.326 177.523 176.300 -0.171 0.000 0.980 36 D CA 0.829 54.767 54.000 -0.104 0.000 0.907 36 D CB -1.071 39.669 40.800 -0.099 0.000 0.899 36 D HN 1.237 nan 8.370 nan 0.000 0.527 37 G N 0.261 108.910 108.800 -0.251 0.000 2.137 37 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.237 37 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.237 37 G C -0.280 174.369 174.900 -0.419 0.000 1.002 37 G CA 0.042 44.833 45.100 -0.515 0.000 0.702 37 G HN 0.507 nan 8.290 nan 0.000 0.515 38 D N 1.002 121.098 120.400 -0.507 0.000 2.383 38 D HA 0.351 4.990 4.640 -0.001 0.000 0.245 38 D C 1.910 177.827 176.300 -0.637 0.000 1.263 38 D CA 0.333 54.055 54.000 -0.463 0.000 0.936 38 D CB 0.781 41.375 40.800 -0.344 0.000 1.053 38 D HN 0.170 nan 8.370 nan 0.000 0.507 39 V N 3.782 123.519 119.914 -0.295 0.000 2.407 39 V HA -0.210 3.910 4.120 -0.001 0.000 0.248 39 V C 2.523 178.519 176.094 -0.163 0.000 1.055 39 V CA 1.716 63.913 62.300 -0.170 0.000 1.049 39 V CB -0.973 30.787 31.823 -0.104 0.000 0.662 39 V HN 0.558 nan 8.190 nan 0.000 0.455 40 A N 0.260 122.990 122.820 -0.150 0.000 1.898 40 A HA -0.046 4.273 4.320 -0.001 0.000 0.216 40 A C 2.248 179.786 177.584 -0.076 0.000 1.181 40 A CA 1.669 53.647 52.037 -0.098 0.000 0.620 40 A CB -0.494 18.462 19.000 -0.073 0.000 0.819 40 A HN 0.498 nan 8.150 nan 0.000 0.442 41 L N -1.557 119.606 121.223 -0.100 0.000 2.156 41 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 41 L C 2.470 179.377 176.870 0.062 0.000 1.095 41 L CA 1.151 55.967 54.840 -0.040 0.000 0.770 41 L CB -0.816 41.207 42.059 -0.059 0.000 0.914 41 L HN 0.563 nan 8.230 nan 0.000 0.439 42 H N -0.254 118.797 119.070 -0.031 0.000 2.293 42 H HA -0.143 4.413 4.556 -0.001 0.000 0.300 42 H C 2.386 177.694 175.328 -0.033 0.000 1.082 42 H CA 0.881 56.919 56.048 -0.016 0.000 1.308 42 H CB 0.104 29.870 29.762 0.006 0.000 1.375 42 H HN 0.374 nan 8.280 nan 0.000 0.495 43 A N 1.201 124.059 122.820 0.062 0.000 1.908 43 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 43 A C 2.333 179.903 177.584 -0.023 0.000 1.181 43 A CA 1.528 53.552 52.037 -0.023 0.000 0.627 43 A CB -0.690 18.256 19.000 -0.090 0.000 0.818 43 A HN 0.331 nan 8.150 nan 0.000 0.445 44 L N -0.180 121.034 121.223 -0.015 0.000 2.046 44 L HA -0.112 4.228 4.340 -0.001 0.000 0.208 44 L C 2.396 179.268 176.870 0.004 0.000 1.077 44 L CA 2.861 57.688 54.840 -0.021 0.000 0.747 44 L CB -1.061 40.978 42.059 -0.033 0.000 0.896 44 L HN 0.365 nan 8.230 nan 0.000 0.432 45 T N -0.780 113.799 114.554 0.040 0.000 2.788 45 T HA -0.157 4.192 4.350 -0.001 0.000 0.268 45 T C 1.522 176.261 174.700 0.066 0.000 1.044 45 T CA 1.492 63.638 62.100 0.076 0.000 1.139 45 T CB -0.360 68.579 68.868 0.118 0.000 0.867 45 T HN 0.357 nan 8.240 nan 0.000 0.454 46 D N 0.934 121.360 120.400 0.043 0.000 2.178 46 D HA 0.086 4.726 4.640 -0.001 0.000 0.202 46 D C 2.295 178.604 176.300 0.015 0.000 0.974 46 D CA 0.929 54.946 54.000 0.027 0.000 0.841 46 D CB -0.330 40.482 40.800 0.020 0.000 0.953 46 D HN 0.379 nan 8.370 nan 0.000 0.478 47 A N 0.294 123.112 122.820 -0.004 0.000 1.898 47 A HA -0.108 4.211 4.320 -0.001 0.000 0.216 47 A C 2.346 179.938 177.584 0.013 0.000 1.181 47 A CA 0.882 52.917 52.037 -0.004 0.000 0.620 47 A CB -0.698 18.286 19.000 -0.026 0.000 0.819 47 A HN 0.219 nan 8.150 nan 0.000 0.442 48 L N -0.653 120.586 121.223 0.027 0.000 1.994 48 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 48 L C 2.570 179.466 176.870 0.043 0.000 1.071 48 L CA 1.162 56.039 54.840 0.060 0.000 0.745 48 L CB -0.607 41.526 42.059 0.123 0.000 0.892 48 L HN 0.346 nan 8.230 nan 0.000 0.431 49 L N -0.396 120.857 121.223 0.050 0.000 2.079 49 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 49 L C 2.632 179.495 176.870 -0.012 0.000 1.081 49 L CA 1.378 56.230 54.840 0.021 0.000 0.752 49 L CB -1.128 40.943 42.059 0.021 0.000 0.896 49 L HN 0.370 nan 8.230 nan 0.000 0.433 50 G N -0.613 108.186 108.800 -0.001 0.000 2.402 50 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.216 50 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.216 50 G C 1.784 176.668 174.900 -0.027 0.000 1.162 50 G CA 0.712 45.812 45.100 -0.000 0.000 0.777 50 G HN 0.461 nan 8.290 nan 0.000 0.539 51 A N 1.065 123.855 122.820 -0.050 0.000 1.940 51 A HA 0.251 4.571 4.320 -0.001 0.000 0.219 51 A C 2.599 180.040 177.584 -0.239 0.000 1.176 51 A CA 2.189 54.162 52.037 -0.108 0.000 0.631 51 A CB -0.556 18.380 19.000 -0.108 0.000 0.814 51 A HN 0.852 nan 8.150 nan 0.000 0.446 52 A N -1.734 120.915 122.820 -0.285 0.000 2.251 52 A HA 0.501 4.820 4.320 -0.001 0.000 0.209 52 A C 1.380 178.913 177.584 -0.085 0.000 1.187 52 A CA 1.076 52.873 52.037 -0.400 0.000 0.823 52 A CB -0.986 17.842 19.000 -0.287 0.000 0.846 52 A HN 2.040 nan 8.150 nan 0.000 0.486 53 A N -1.321 121.471 122.820 -0.048 0.000 2.745 53 A HA -0.161 4.158 4.320 -0.001 0.000 0.296 53 A C 0.637 178.226 177.584 0.010 0.000 1.500 53 A CA 1.240 53.278 52.037 0.002 0.000 0.766 53 A CB -2.216 16.804 19.000 0.033 0.000 1.030 53 A HN 0.672 nan 8.150 nan 0.000 0.489 54 L N -1.450 119.770 121.223 -0.005 0.000 2.857 54 L HA 0.497 4.836 4.340 -0.001 0.000 0.249 54 L C 1.579 178.433 176.870 -0.026 0.000 1.172 54 L CA 0.545 55.380 54.840 -0.008 0.000 0.980 54 L CB 0.047 42.104 42.059 -0.002 0.000 1.299 54 L HN 1.443 nan 8.230 nan 0.000 0.535 55 G N 1.383 110.170 108.800 -0.021 0.000 2.826 55 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.233 55 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.233 55 G C -1.103 173.779 174.900 -0.029 0.000 1.296 55 G CA -0.000 45.082 45.100 -0.030 0.000 1.001 55 G HN 0.429 nan 8.290 nan 0.000 0.576 56 D N -1.470 118.897 120.400 -0.054 0.000 2.671 56 D HA 0.475 5.115 4.640 -0.001 0.000 0.273 56 D C 1.232 177.475 176.300 -0.095 0.000 1.264 56 D CA 0.044 54.016 54.000 -0.047 0.000 0.788 56 D CB -0.010 40.778 40.800 -0.020 0.000 1.324 56 D HN 1.432 nan 8.370 nan 0.000 0.424 57 I N -2.356 118.179 120.570 -0.057 0.000 2.830 57 I HA 0.216 4.386 4.170 -0.001 0.000 0.263 57 I C 1.632 177.690 176.117 -0.097 0.000 1.230 57 I CA 1.061 62.327 61.300 -0.057 0.000 1.480 57 I CB -0.419 37.615 38.000 0.058 0.000 1.095 57 I HN 0.419 nan 8.210 nan 0.000 0.455 58 G N 1.462 110.215 108.800 -0.077 0.000 2.443 58 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.219 58 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.219 58 G C 1.721 176.575 174.900 -0.078 0.000 1.131 58 G CA 0.680 45.742 45.100 -0.063 0.000 0.775 58 G HN 0.439 nan 8.290 nan 0.000 0.547 59 K N -0.711 119.624 120.400 -0.109 0.000 2.067 59 K HA 0.161 4.480 4.320 -0.001 0.000 0.203 59 K C 2.286 178.767 176.600 -0.198 0.000 1.048 59 K CA 0.321 56.537 56.287 -0.118 0.000 0.954 59 K CB -0.125 32.311 32.500 -0.107 0.000 0.737 59 K HN 0.169 nan 8.250 nan 0.000 0.444 60 L N -0.075 120.921 121.223 -0.378 0.000 2.131 60 L HA 0.009 4.349 4.340 -0.001 0.000 0.206 60 L C 0.326 176.648 176.870 -0.914 0.000 1.087 60 L CA 1.325 55.712 54.840 -0.755 0.000 0.767 60 L CB 0.119 41.449 42.059 -1.215 0.000 0.917 60 L HN 0.079 nan 8.230 nan 0.000 0.441 61 F N -0.198 119.572 119.950 -0.300 0.000 2.564 61 F HA 0.368 4.894 4.527 -0.001 0.000 0.329 61 F C -2.199 173.387 175.800 -0.356 0.000 1.458 61 F CA -3.026 54.544 58.000 -0.717 0.000 1.117 61 F CB -0.518 37.926 39.000 -0.926 0.000 1.383 61 F HN -0.121 nan 8.300 nan 0.000 0.571 62 P HA 0.079 nan 4.420 nan 0.000 0.271 62 P C 0.358 177.762 177.300 0.173 0.000 1.216 62 P CA 0.066 63.227 63.100 0.102 0.000 0.776 62 P CB 1.469 33.221 31.700 0.087 0.000 0.881 63 D N 1.085 121.499 120.400 0.024 0.000 2.265 63 D HA -0.117 4.523 4.640 -0.001 0.000 0.208 63 D C 1.769 177.814 176.300 -0.425 0.000 0.977 63 D CA 1.650 55.518 54.000 -0.219 0.000 0.871 63 D CB -0.530 40.160 40.800 -0.185 0.000 0.925 63 D HN 0.497 nan 8.370 nan 0.000 0.485 64 T N -2.091 112.382 114.554 -0.135 0.000 3.035 64 T HA -0.126 4.224 4.350 -0.001 0.000 0.268 64 T C 0.826 175.517 174.700 -0.016 0.000 1.109 64 T CA 0.191 62.237 62.100 -0.090 0.000 1.119 64 T CB 0.114 68.968 68.868 -0.024 0.000 0.900 64 T HN -0.136 nan 8.240 nan 0.000 0.503 65 D N 3.042 123.499 120.400 0.096 0.000 2.339 65 D HA 0.188 4.828 4.640 -0.001 0.000 0.241 65 D C -1.359 175.020 176.300 0.132 0.000 1.183 65 D CA -2.521 51.544 54.000 0.109 0.000 0.859 65 D CB 1.859 42.765 40.800 0.178 0.000 1.067 65 D HN 0.063 nan 8.370 nan 0.000 0.484 66 P HA -0.147 nan 4.420 nan 0.000 0.221 66 P C 1.067 178.328 177.300 -0.063 0.000 1.145 66 P CA 0.645 63.794 63.100 0.082 0.000 0.795 66 P CB 0.196 31.911 31.700 0.024 0.000 0.775 67 A N -0.330 122.326 122.820 -0.273 0.000 1.986 67 A HA -0.170 4.149 4.320 -0.001 0.000 0.220 67 A C 1.582 178.890 177.584 -0.459 0.000 1.171 67 A CA 1.417 53.174 52.037 -0.467 0.000 0.640 67 A CB -1.604 16.947 19.000 -0.749 0.000 0.811 67 A HN 0.151 nan 8.150 nan 0.000 0.451 68 F N -0.378 119.623 119.950 0.085 0.000 2.765 68 F HA 0.243 4.769 4.527 -0.001 0.000 0.302 68 F C 0.820 176.467 175.800 -0.256 0.000 1.111 68 F CA -0.274 57.731 58.000 0.008 0.000 1.359 68 F CB -0.426 38.657 39.000 0.139 0.000 1.097 68 F HN 0.041 nan 8.300 nan 0.000 0.577 69 K N 1.133 121.341 120.400 -0.321 0.000 2.402 69 K HA 0.314 4.634 4.320 -0.001 0.000 0.279 69 K C 1.242 177.680 176.600 -0.270 0.000 1.082 69 K CA 1.028 56.956 56.287 -0.597 0.000 1.080 69 K CB -0.331 31.983 32.500 -0.311 0.000 0.899 69 K HN 0.393 nan 8.250 nan 0.000 0.469 70 G N 2.450 111.105 108.800 -0.241 0.000 2.155 70 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.257 70 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.257 70 G C 0.274 175.127 174.900 -0.079 0.000 0.983 70 G CA 0.061 45.087 45.100 -0.124 0.000 0.676 70 G HN 1.026 nan 8.290 nan 0.000 0.528 71 A N 0.186 122.976 122.820 -0.049 0.000 2.567 71 A HA 0.384 4.703 4.320 -0.001 0.000 0.240 71 A C 0.738 178.296 177.584 -0.043 0.000 1.053 71 A CA 0.849 52.882 52.037 -0.007 0.000 0.755 71 A CB 0.250 19.291 19.000 0.069 0.000 0.978 71 A HN 0.679 nan 8.150 nan 0.000 0.507 72 D N 2.658 123.023 120.400 -0.059 0.000 2.412 72 D HA 0.095 4.735 4.640 -0.001 0.000 0.257 72 D C 1.066 177.310 176.300 -0.094 0.000 1.217 72 D CA 0.605 54.553 54.000 -0.086 0.000 0.897 72 D CB 0.554 41.297 40.800 -0.095 0.000 1.132 72 D HN 0.349 nan 8.370 nan 0.000 0.493 73 S N 3.830 119.481 115.700 -0.082 0.000 2.447 73 S HA -0.112 4.358 4.470 -0.001 0.000 0.233 73 S C 1.782 176.328 174.600 -0.089 0.000 1.006 73 S CA 0.534 58.701 58.200 -0.055 0.000 0.957 73 S CB 0.065 63.261 63.200 -0.006 0.000 0.773 73 S HN 0.547 nan 8.310 nan 0.000 0.507 74 R N 1.017 121.447 120.500 -0.117 0.000 2.096 74 R HA -0.073 4.266 4.340 -0.001 0.000 0.235 74 R C 2.294 178.541 176.300 -0.088 0.000 1.127 74 R CA 1.257 57.290 56.100 -0.112 0.000 0.968 74 R CB -0.201 29.999 30.300 -0.168 0.000 0.861 74 R HN 0.248 nan 8.270 nan 0.000 0.440 75 E N 1.279 121.418 120.200 -0.101 0.000 2.107 75 E HA -0.085 4.265 4.350 -0.001 0.000 0.191 75 E C 1.858 178.375 176.600 -0.138 0.000 0.982 75 E CA 1.025 57.376 56.400 -0.081 0.000 0.809 75 E CB -0.140 29.522 29.700 -0.063 0.000 0.756 75 E HN 0.247 nan 8.360 nan 0.000 0.459 76 L N 0.045 121.099 121.223 -0.282 0.000 2.042 76 L HA -0.167 4.173 4.340 -0.001 0.000 0.210 76 L C 2.483 179.242 176.870 -0.186 0.000 1.076 76 L CA 0.987 55.473 54.840 -0.589 0.000 0.749 76 L CB -0.719 40.827 42.059 -0.855 0.000 0.893 76 L HN 0.241 nan 8.230 nan 0.000 0.432 77 L N 0.132 121.316 121.223 -0.064 0.000 2.017 77 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 77 L C 2.772 179.718 176.870 0.128 0.000 1.073 77 L CA 1.702 56.570 54.840 0.047 0.000 0.745 77 L CB -0.517 41.545 42.059 0.005 0.000 0.894 77 L HN 0.069 nan 8.230 nan 0.000 0.432 78 R N -0.618 119.938 120.500 0.093 0.000 2.096 78 R HA -0.196 4.143 4.340 -0.001 0.000 0.235 78 R C 2.213 178.634 176.300 0.203 0.000 1.127 78 R CA 1.420 57.621 56.100 0.168 0.000 0.968 78 R CB -0.341 30.021 30.300 0.103 0.000 0.861 78 R HN 0.438 nan 8.270 nan 0.000 0.440 79 E N 1.038 121.333 120.200 0.158 0.000 2.072 79 E HA -0.104 4.246 4.350 -0.001 0.000 0.191 79 E C 1.778 178.529 176.600 0.251 0.000 0.985 79 E CA 1.508 58.028 56.400 0.200 0.000 0.801 79 E CB -0.133 29.710 29.700 0.237 0.000 0.750 79 E HN 0.284 nan 8.360 nan 0.000 0.452 80 A N 1.048 124.054 122.820 0.310 0.000 1.902 80 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 80 A C 2.281 180.023 177.584 0.263 0.000 1.181 80 A CA 1.432 53.635 52.037 0.275 0.000 0.623 80 A CB -1.433 17.742 19.000 0.292 0.000 0.818 80 A HN 0.695 nan 8.150 nan 0.000 0.443 81 W N 0.928 122.276 121.300 0.080 0.000 2.358 81 W HA -0.210 4.450 4.660 -0.000 0.000 0.303 81 W C 2.408 178.969 176.519 0.071 0.000 1.208 81 W CA 1.665 59.049 57.345 0.065 0.000 1.274 81 W CB -0.198 29.294 29.460 0.054 0.000 1.138 81 W HN 0.453 nan 8.180 nan 0.000 0.515 82 R N 0.854 121.364 120.500 0.016 0.000 2.094 82 R HA -0.231 4.109 4.340 -0.001 0.000 0.239 82 R C 2.381 178.627 176.300 -0.090 0.000 1.137 82 R CA 2.363 58.422 56.100 -0.069 0.000 0.943 82 R CB -0.621 29.703 30.300 0.040 0.000 0.850 82 R HN 0.129 nan 8.270 nan 0.000 0.433 83 R N 0.053 120.547 120.500 -0.011 0.000 2.081 83 R HA -0.082 4.257 4.340 -0.001 0.000 0.235 83 R C 2.435 178.714 176.300 -0.034 0.000 1.131 83 R CA 1.816 57.910 56.100 -0.009 0.000 0.960 83 R CB -0.410 29.905 30.300 0.026 0.000 0.856 83 R HN 0.334 nan 8.270 nan 0.000 0.436 84 I N 0.954 121.490 120.570 -0.056 0.000 2.226 84 I HA -0.289 3.881 4.170 -0.001 0.000 0.245 84 I C 2.465 178.488 176.117 -0.155 0.000 1.100 84 I CA 1.436 62.705 61.300 -0.052 0.000 1.374 84 I CB -0.257 37.728 38.000 -0.025 0.000 1.057 84 I HN 0.222 nan 8.210 nan 0.000 0.413 85 Q N 0.450 119.987 119.800 -0.438 0.000 2.119 85 Q HA -0.131 4.208 4.340 -0.001 0.000 0.201 85 Q C 2.469 178.346 176.000 -0.205 0.000 0.972 85 Q CA 1.450 56.999 55.803 -0.423 0.000 0.847 85 Q CB -0.232 28.158 28.738 -0.581 0.000 0.903 85 Q HN 0.575 nan 8.270 nan 0.000 0.433 86 A N 1.399 124.129 122.820 -0.151 0.000 2.024 86 A HA -0.167 4.152 4.320 -0.001 0.000 0.220 86 A C 1.822 179.358 177.584 -0.079 0.000 1.164 86 A CA 1.144 53.126 52.037 -0.092 0.000 0.643 86 A CB -0.176 18.788 19.000 -0.060 0.000 0.806 86 A HN 0.106 nan 8.150 nan 0.000 0.451 87 K N -1.496 118.869 120.400 -0.058 0.000 2.486 87 K HA 0.103 4.423 4.320 -0.001 0.000 0.194 87 K C 1.007 177.460 176.600 -0.245 0.000 1.033 87 K CA 0.666 56.911 56.287 -0.069 0.000 1.004 87 K CB -0.073 32.483 32.500 0.092 0.000 0.798 87 K HN 0.728 nan 8.250 nan 0.000 0.495 88 G N 1.020 109.681 108.800 -0.231 0.000 2.134 88 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.209 88 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.209 88 G C -0.442 174.237 174.900 -0.368 0.000 0.993 88 G CA -0.338 44.591 45.100 -0.286 0.000 0.669 88 G HN 0.182 nan 8.290 nan 0.000 0.519 89 Y N 0.290 120.532 120.300 -0.097 0.000 2.320 89 Y HA 0.706 5.256 4.550 -0.000 0.000 0.324 89 Y C 0.916 176.773 175.900 -0.072 0.000 1.190 89 Y CA 0.106 58.171 58.100 -0.058 0.000 1.215 89 Y CB 1.897 40.338 38.460 -0.032 0.000 1.221 89 Y HN 0.109 nan 8.280 nan 0.000 0.486 90 T N 2.812 117.506 114.554 0.234 0.000 2.932 90 T HA 0.478 4.827 4.350 -0.001 0.000 0.289 90 T C -1.206 173.735 174.700 0.402 0.000 1.039 90 T CA -0.777 61.487 62.100 0.274 0.000 1.024 90 T CB 0.670 69.645 68.868 0.178 0.000 1.090 90 T HN 0.491 nan 8.240 nan 0.000 0.496 91 L N 3.897 125.409 121.223 0.481 0.000 2.410 91 L HA 0.546 4.885 4.340 -0.001 0.000 0.273 91 L C 1.127 178.099 176.870 0.169 0.000 1.152 91 L CA 0.802 55.827 54.840 0.308 0.000 0.855 91 L CB 0.670 42.805 42.059 0.127 0.000 1.129 91 L HN 0.879 nan 8.230 nan 0.000 0.463 92 G N 4.185 113.058 108.800 0.121 0.000 2.664 92 G HA2 0.077 4.036 3.960 -0.001 0.000 0.216 92 G HA3 0.077 4.036 3.960 -0.001 0.000 0.216 92 G C 0.087 175.015 174.900 0.046 0.000 1.243 92 G CA 0.547 45.695 45.100 0.080 0.000 0.859 92 G HN 0.767 nan 8.290 nan 0.000 0.574 93 N N -1.414 117.302 118.700 0.027 0.000 3.046 93 N HA 0.389 5.128 4.740 -0.001 0.000 0.243 93 N C -1.396 174.107 175.510 -0.012 0.000 1.452 93 N CA -0.063 52.989 53.050 0.004 0.000 0.882 93 N CB 2.069 40.563 38.487 0.012 0.000 1.425 93 N HN 0.757 nan 8.380 nan 0.000 0.517 94 V N -2.480 117.418 119.914 -0.027 0.000 2.962 94 V HA 0.802 4.921 4.120 -0.001 0.000 0.313 94 V C -1.467 174.616 176.094 -0.018 0.000 1.099 94 V CA -0.622 61.659 62.300 -0.031 0.000 0.971 94 V CB 1.760 33.544 31.823 -0.064 0.000 1.028 94 V HN 0.909 nan 8.190 nan 0.000 0.430 95 D N 1.377 121.772 120.400 -0.010 0.000 2.964 95 D HA 0.710 5.350 4.640 -0.001 0.000 0.234 95 D C -1.349 174.949 176.300 -0.003 0.000 1.223 95 D CA -0.185 53.814 54.000 -0.003 0.000 0.889 95 D CB 2.336 43.141 40.800 0.009 0.000 1.609 95 D HN 0.655 nan 8.370 nan 0.000 0.523 96 V N 2.284 122.194 119.914 -0.007 0.000 2.769 96 V HA 0.673 4.793 4.120 -0.001 0.000 0.312 96 V C -0.210 175.883 176.094 -0.003 0.000 1.061 96 V CA -0.649 61.644 62.300 -0.012 0.000 0.931 96 V CB 2.275 34.084 31.823 -0.023 0.000 1.010 96 V HN 0.709 nan 8.190 nan 0.000 0.433 97 T N 4.888 119.443 114.554 0.001 0.000 2.963 97 T HA 0.552 4.901 4.350 -0.001 0.000 0.328 97 T C -0.356 174.342 174.700 -0.003 0.000 1.048 97 T CA -0.109 61.997 62.100 0.010 0.000 1.033 97 T CB 0.441 69.331 68.868 0.037 0.000 1.010 97 T HN 0.371 nan 8.240 nan 0.000 0.469 98 I N 3.595 124.156 120.570 -0.015 0.000 2.441 98 I HA 0.375 4.545 4.170 -0.001 0.000 0.287 98 I C -0.044 176.058 176.117 -0.026 0.000 1.049 98 I CA -0.480 60.801 61.300 -0.031 0.000 1.381 98 I CB 0.887 38.869 38.000 -0.030 0.000 1.409 98 I HN 0.490 nan 8.210 nan 0.000 0.523 99 I N 6.653 127.200 120.570 -0.039 0.000 2.390 99 I HA 0.616 4.785 4.170 -0.001 0.000 0.283 99 I C -0.140 175.942 176.117 -0.058 0.000 1.016 99 I CA -0.094 61.181 61.300 -0.040 0.000 1.151 99 I CB 1.147 39.131 38.000 -0.027 0.000 1.293 99 I HN 0.649 nan 8.210 nan 0.000 0.458 100 A N 4.388 127.184 122.820 -0.040 0.000 2.566 100 A HA 0.479 4.798 4.320 -0.001 0.000 0.297 100 A C -0.064 177.517 177.584 -0.004 0.000 1.059 100 A CA -0.488 51.538 52.037 -0.018 0.000 0.691 100 A CB 1.985 20.976 19.000 -0.015 0.000 1.282 100 A HN 0.536 nan 8.150 nan 0.000 0.401 101 Q N 0.688 120.505 119.800 0.028 0.000 2.137 101 Q HA 0.465 4.805 4.340 -0.001 0.000 0.198 101 Q C 0.443 176.453 176.000 0.017 0.000 0.960 101 Q CA 2.077 57.899 55.803 0.032 0.000 0.847 101 Q CB 0.188 28.969 28.738 0.071 0.000 0.915 101 Q HN 1.769 nan 8.270 nan 0.000 0.448 102 A N -0.554 122.259 122.820 -0.010 0.000 2.583 102 A HA 0.576 4.895 4.320 -0.001 0.000 0.292 102 A C -2.818 174.512 177.584 -0.423 0.000 1.045 102 A CA -1.123 50.834 52.037 -0.133 0.000 0.672 102 A CB 0.609 19.592 19.000 -0.028 0.000 1.283 102 A HN 0.075 nan 8.150 nan 0.000 0.419 103 P HA 0.314 nan 4.420 nan 0.000 0.279 103 P C -0.911 176.321 177.300 -0.113 0.000 1.282 103 P CA -0.271 62.624 63.100 -0.341 0.000 0.788 103 P CB 0.404 31.912 31.700 -0.321 0.000 1.139 104 K N 0.635 121.026 120.400 -0.015 0.000 2.416 104 K HA 0.113 4.432 4.320 -0.001 0.000 0.283 104 K C 1.242 177.900 176.600 0.098 0.000 1.037 104 K CA -0.007 56.296 56.287 0.026 0.000 0.995 104 K CB 0.176 32.693 32.500 0.029 0.000 0.938 104 K HN 0.342 nan 8.250 nan 0.000 0.475 105 M N 2.313 121.956 119.600 0.071 0.000 2.615 105 M HA 0.026 4.505 4.480 -0.001 0.000 0.262 105 M C 1.750 178.099 176.300 0.082 0.000 1.198 105 M CA 0.836 56.204 55.300 0.113 0.000 1.165 105 M CB -0.504 32.121 32.600 0.040 0.000 1.310 105 M HN 0.632 nan 8.290 nan 0.000 0.494 106 L N 0.650 121.881 121.223 0.013 0.000 2.013 106 L HA -0.214 4.126 4.340 -0.001 0.000 0.212 106 L C -0.437 176.378 176.870 -0.092 0.000 1.073 106 L CA 1.789 56.612 54.840 -0.029 0.000 0.753 106 L CB -2.067 39.972 42.059 -0.032 0.000 0.890 106 L HN 0.175 nan 8.230 nan 0.000 0.432 107 P HA -0.160 nan 4.420 nan 0.000 0.219 107 P C 1.067 178.100 177.300 -0.445 0.000 1.146 107 P CA 1.410 64.288 63.100 -0.369 0.000 0.808 107 P CB -0.069 31.303 31.700 -0.546 0.000 0.779 108 H N -2.318 116.734 119.070 -0.030 0.000 2.648 108 H HA 0.246 4.802 4.556 -0.001 0.000 0.265 108 H C 1.983 177.284 175.328 -0.044 0.000 0.961 108 H CA 0.134 56.163 56.048 -0.033 0.000 1.185 108 H CB -0.022 29.730 29.762 -0.016 0.000 1.449 108 H HN 0.186 nan 8.280 nan 0.000 0.523 109 I N 1.381 121.967 120.570 0.027 0.000 2.286 109 I HA -0.139 4.030 4.170 -0.001 0.000 0.248 109 I C -0.630 175.467 176.117 -0.033 0.000 1.115 109 I CA 0.824 62.127 61.300 0.004 0.000 1.392 109 I CB -0.867 37.130 38.000 -0.006 0.000 1.065 109 I HN 0.131 nan 8.210 nan 0.000 0.418 110 P HA -0.192 nan 4.420 nan 0.000 0.217 110 P C 1.480 178.702 177.300 -0.129 0.000 1.150 110 P CA 1.145 64.196 63.100 -0.081 0.000 0.832 110 P CB 0.068 31.719 31.700 -0.082 0.000 0.787 111 Q N -0.736 118.974 119.800 -0.149 0.000 2.123 111 Q HA -0.065 4.275 4.340 -0.001 0.000 0.199 111 Q C 2.036 177.826 176.000 -0.349 0.000 0.966 111 Q CA 1.606 57.221 55.803 -0.313 0.000 0.845 111 Q CB -0.891 27.673 28.738 -0.290 0.000 0.907 111 Q HN 0.150 nan 8.270 nan 0.000 0.439 112 M N -0.475 119.062 119.600 -0.106 0.000 2.080 112 M HA -0.221 4.259 4.480 -0.001 0.000 0.260 112 M C 2.132 178.422 176.300 -0.016 0.000 1.068 112 M CA 1.872 57.181 55.300 0.015 0.000 1.109 112 M CB -0.273 32.352 32.600 0.042 0.000 1.342 112 M HN 0.142 nan 8.290 nan 0.000 0.405 113 R N -0.331 120.132 120.500 -0.061 0.000 2.092 113 R HA -0.076 4.263 4.340 -0.001 0.000 0.231 113 R C 2.177 178.430 176.300 -0.079 0.000 1.119 113 R CA 1.163 57.229 56.100 -0.056 0.000 0.970 113 R CB -0.600 29.666 30.300 -0.056 0.000 0.864 113 R HN 0.244 nan 8.270 nan 0.000 0.440 114 V N 0.758 120.585 119.914 -0.145 0.000 2.255 114 V HA -0.257 3.862 4.120 -0.001 0.000 0.247 114 V C 2.040 178.097 176.094 -0.061 0.000 1.051 114 V CA 1.795 63.996 62.300 -0.165 0.000 1.018 114 V CB -0.558 31.096 31.823 -0.282 0.000 0.641 114 V HN 0.114 nan 8.190 nan 0.000 0.445 115 F N -0.083 119.838 119.950 -0.047 0.000 2.095 115 F HA -0.131 4.395 4.527 -0.001 0.000 0.298 115 F C 2.227 177.989 175.800 -0.063 0.000 1.104 115 F CA 1.188 59.159 58.000 -0.048 0.000 1.232 115 F CB -0.972 38.002 39.000 -0.042 0.000 0.987 115 F HN 0.075 nan 8.300 nan 0.000 0.475 116 I N -0.355 120.287 120.570 0.119 0.000 2.226 116 I HA -0.291 3.879 4.170 -0.001 0.000 0.245 116 I C 2.611 178.696 176.117 -0.053 0.000 1.100 116 I CA 1.205 62.508 61.300 0.005 0.000 1.374 116 I CB -0.809 37.175 38.000 -0.026 0.000 1.057 116 I HN 0.077 nan 8.210 nan 0.000 0.413 117 A N 0.289 123.081 122.820 -0.047 0.000 1.883 117 A HA -0.284 4.035 4.320 -0.001 0.000 0.217 117 A C 2.329 179.885 177.584 -0.048 0.000 1.186 117 A CA 2.055 54.050 52.037 -0.070 0.000 0.624 117 A CB -0.700 18.249 19.000 -0.085 0.000 0.822 117 A HN 0.498 nan 8.150 nan 0.000 0.444 118 E N -0.328 119.869 120.200 -0.006 0.000 2.051 118 E HA -0.246 4.104 4.350 -0.001 0.000 0.192 118 E C 1.253 177.867 176.600 0.024 0.000 0.991 118 E CA 1.459 57.874 56.400 0.025 0.000 0.799 118 E CB -0.158 29.587 29.700 0.074 0.000 0.748 118 E HN 0.529 nan 8.360 nan 0.000 0.449 119 D N 0.147 120.552 120.400 0.009 0.000 2.219 119 D HA -0.111 4.529 4.640 -0.001 0.000 0.205 119 D C 1.749 178.008 176.300 -0.070 0.000 0.970 119 D CA 0.775 54.771 54.000 -0.007 0.000 0.851 119 D CB 0.042 40.827 40.800 -0.025 0.000 0.943 119 D HN 0.289 nan 8.370 nan 0.000 0.488 120 L N -0.853 120.244 121.223 -0.210 0.000 2.607 120 L HA 0.224 4.563 4.340 -0.001 0.000 0.228 120 L C 1.297 178.103 176.870 -0.105 0.000 1.123 120 L CA 0.216 54.736 54.840 -0.533 0.000 0.890 120 L CB 0.096 41.698 42.059 -0.762 0.000 1.103 120 L HN 0.046 nan 8.230 nan 0.000 0.468 121 G N 0.910 109.733 108.800 0.038 0.000 2.176 121 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.252 121 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.252 121 G C 0.208 175.163 174.900 0.092 0.000 1.024 121 G CA 0.260 45.434 45.100 0.122 0.000 0.755 121 G HN 0.491 nan 8.290 nan 0.000 0.507 122 C N -2.149 117.164 119.300 0.022 0.000 2.871 122 C HA 0.881 5.341 4.460 -0.001 0.000 0.351 122 C C 0.772 175.786 174.990 0.041 0.000 1.338 122 C CA -1.599 57.445 59.018 0.043 0.000 1.686 122 C CB 1.510 29.253 27.740 0.005 0.000 2.135 122 C HN 0.533 nan 8.230 nan 0.000 0.476 123 H N 1.246 120.318 119.070 0.003 0.000 2.629 123 H HA 0.213 4.769 4.556 -0.001 0.000 0.357 123 H C 1.095 176.413 175.328 -0.017 0.000 1.121 123 H CA 0.676 56.723 56.048 -0.002 0.000 1.406 123 H CB 1.427 31.191 29.762 0.003 0.000 1.456 123 H HN 0.928 nan 8.280 nan 0.000 0.579 124 M N 1.643 121.119 119.600 -0.205 0.000 2.557 124 M HA -0.025 4.455 4.480 -0.001 0.000 0.259 124 M C 0.243 176.613 176.300 0.116 0.000 1.086 124 M CA 1.047 56.320 55.300 -0.045 0.000 1.096 124 M CB 0.083 32.610 32.600 -0.123 0.000 1.424 124 M HN 0.271 nan 8.290 nan 0.000 0.488 125 D N 1.768 122.396 120.400 0.379 0.000 2.351 125 D HA -0.110 4.529 4.640 -0.001 0.000 0.216 125 D C 1.097 177.451 176.300 0.089 0.000 0.968 125 D CA 1.082 55.195 54.000 0.188 0.000 0.899 125 D CB -0.114 40.739 40.800 0.088 0.000 0.907 125 D HN 0.558 nan 8.370 nan 0.000 0.514 126 E N -0.569 119.685 120.200 0.090 0.000 2.463 126 E HA 0.112 4.462 4.350 -0.001 0.000 0.193 126 E C -0.492 176.111 176.600 0.005 0.000 1.041 126 E CA -0.007 56.415 56.400 0.038 0.000 0.879 126 E CB 0.836 30.559 29.700 0.038 0.000 0.997 126 E HN -0.048 nan 8.360 nan 0.000 0.478 127 V N 1.140 121.056 119.914 0.003 0.000 2.531 127 V HA 0.422 4.541 4.120 -0.001 0.000 0.301 127 V C -0.692 175.395 176.094 -0.011 0.000 1.034 127 V CA -1.125 61.163 62.300 -0.020 0.000 0.865 127 V CB 1.861 33.661 31.823 -0.038 0.000 0.995 127 V HN 0.012 nan 8.190 nan 0.000 0.424 128 N N 2.628 121.320 118.700 -0.013 0.000 2.238 128 N HA 0.785 5.525 4.740 -0.001 0.000 0.302 128 N C -1.503 174.000 175.510 -0.012 0.000 1.072 128 N CA -0.355 52.690 53.050 -0.009 0.000 0.792 128 N CB 2.257 40.743 38.487 -0.002 0.000 1.425 128 N HN 0.430 nan 8.380 nan 0.000 0.478 129 V N 2.368 122.276 119.914 -0.011 0.000 2.709 129 V HA 0.554 4.673 4.120 -0.001 0.000 0.308 129 V C -0.538 175.553 176.094 -0.006 0.000 1.062 129 V CA -0.777 61.517 62.300 -0.009 0.000 0.901 129 V CB 1.800 33.618 31.823 -0.009 0.000 1.003 129 V HN 0.622 nan 8.190 nan 0.000 0.425 130 K N 2.323 122.721 120.400 -0.004 0.000 2.395 130 K HA 0.936 5.256 4.320 -0.001 0.000 0.247 130 K C -0.800 175.799 176.600 -0.003 0.000 0.973 130 K CA -0.764 55.522 56.287 -0.002 0.000 0.828 130 K CB 2.872 35.373 32.500 0.002 0.000 1.272 130 K HN 0.814 nan 8.250 nan 0.000 0.439 131 A N 0.633 123.452 122.820 -0.003 0.000 2.401 131 A HA 0.751 5.070 4.320 -0.001 0.000 0.310 131 A C -1.068 176.513 177.584 -0.004 0.000 1.075 131 A CA -0.628 51.406 52.037 -0.005 0.000 0.746 131 A CB 2.113 21.111 19.000 -0.004 0.000 1.277 131 A HN 0.516 nan 8.150 nan 0.000 0.425 132 T N 0.557 115.107 114.554 -0.007 0.000 3.041 132 T HA 0.630 4.980 4.350 -0.001 0.000 0.321 132 T C -0.427 174.265 174.700 -0.013 0.000 1.184 132 T CA 0.244 62.340 62.100 -0.007 0.000 1.050 132 T CB 1.110 69.977 68.868 -0.001 0.000 1.159 132 T HN 1.411 nan 8.240 nan 0.000 0.469 133 T N 0.428 114.974 114.554 -0.013 0.000 2.929 133 T HA 0.506 4.856 4.350 -0.001 0.000 0.284 133 T C 1.207 175.893 174.700 -0.024 0.000 1.014 133 T CA -0.084 62.005 62.100 -0.017 0.000 1.051 133 T CB 1.309 70.172 68.868 -0.009 0.000 1.028 133 T HN 0.680 nan 8.240 nan 0.000 0.485 134 T N -1.638 112.894 114.554 -0.036 0.000 3.145 134 T HA 0.204 4.554 4.350 -0.001 0.000 0.255 134 T C 0.171 174.855 174.700 -0.026 0.000 1.039 134 T CA -0.451 61.623 62.100 -0.043 0.000 0.928 134 T CB -0.582 68.236 68.868 -0.084 0.000 1.029 134 T HN 0.780 nan 8.240 nan 0.000 0.554 135 E N 1.954 122.146 120.200 -0.014 0.000 2.320 135 E HA -0.200 4.150 4.350 -0.001 0.000 0.234 135 E C 0.206 176.806 176.600 0.001 0.000 1.183 135 E CA 0.675 57.072 56.400 -0.004 0.000 0.713 135 E CB -1.573 28.125 29.700 -0.004 0.000 1.226 135 E HN 0.659 nan 8.360 nan 0.000 0.382 136 K N -2.775 117.628 120.400 0.005 0.000 3.553 136 K HA -0.208 4.111 4.320 -0.001 0.000 0.303 136 K C 0.621 177.228 176.600 0.012 0.000 1.327 136 K CA 1.314 57.611 56.287 0.016 0.000 0.983 136 K CB -1.475 31.037 32.500 0.020 0.000 1.275 136 K HN 0.370 nan 8.250 nan 0.000 0.453 137 L N 1.054 122.275 121.223 -0.005 0.000 2.375 137 L HA 0.487 4.827 4.340 -0.001 0.000 0.271 137 L C 1.355 178.206 176.870 -0.033 0.000 1.107 137 L CA 0.658 55.492 54.840 -0.009 0.000 0.806 137 L CB 1.140 43.191 42.059 -0.013 0.000 1.146 137 L HN 0.414 nan 8.230 nan 0.000 0.447 138 G N 1.751 110.547 108.800 -0.007 0.000 2.796 138 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.226 138 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.226 138 G C 0.058 174.966 174.900 0.014 0.000 1.381 138 G CA 0.296 45.387 45.100 -0.015 0.000 0.867 138 G HN 0.835 nan 8.290 nan 0.000 0.552 139 F N -0.438 119.541 119.950 0.048 0.000 2.216 139 F HA 0.028 4.555 4.527 -0.001 0.000 0.300 139 F C 2.703 178.539 175.800 0.060 0.000 1.085 139 F CA 2.343 60.373 58.000 0.051 0.000 1.326 139 F CB -1.412 37.611 39.000 0.039 0.000 1.027 139 F HN 0.801 nan 8.300 nan 0.000 0.497 140 T N -1.825 112.490 114.554 -0.398 0.000 2.737 140 T HA 0.033 4.382 4.350 -0.001 0.000 0.265 140 T C 2.312 177.000 174.700 -0.021 0.000 1.038 140 T CA 0.996 62.986 62.100 -0.184 0.000 1.144 140 T CB -1.524 67.135 68.868 -0.348 0.000 0.866 140 T HN 0.400 nan 8.240 nan 0.000 0.434 141 G N 1.565 110.331 108.800 -0.056 0.000 2.442 141 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.219 141 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.219 141 G C 1.818 176.753 174.900 0.058 0.000 1.141 141 G CA 0.299 45.401 45.100 0.003 0.000 0.763 141 G HN 0.522 nan 8.290 nan 0.000 0.554 142 R N 0.014 120.565 120.500 0.086 0.000 2.313 142 R HA 0.217 4.556 4.340 -0.001 0.000 0.199 142 R C 1.590 177.987 176.300 0.162 0.000 0.958 142 R CA 0.433 56.600 56.100 0.112 0.000 1.047 142 R CB 0.118 30.487 30.300 0.115 0.000 0.955 142 R HN 0.390 nan 8.270 nan 0.000 0.481 143 G N 1.590 110.520 108.800 0.217 0.000 2.160 143 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.244 143 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.244 143 G C 0.363 175.551 174.900 0.479 0.000 1.022 143 G CA 0.318 45.626 45.100 0.346 0.000 0.741 143 G HN 0.444 nan 8.290 nan 0.000 0.508 144 E N -0.734 119.696 120.200 0.382 0.000 2.318 144 E HA 0.396 4.745 4.350 -0.001 0.000 0.193 144 E C 1.499 178.246 176.600 0.245 0.000 0.998 144 E CA 0.646 57.245 56.400 0.331 0.000 0.859 144 E CB 0.434 30.289 29.700 0.259 0.000 0.812 144 E HN 0.905 nan 8.360 nan 0.000 0.492 145 G N 0.164 109.044 108.800 0.135 0.000 2.430 145 G HA2 0.483 4.443 3.960 -0.001 0.000 0.300 145 G HA3 0.483 4.443 3.960 -0.001 0.000 0.300 145 G C -1.720 173.009 174.900 -0.285 0.000 1.330 145 G CA -0.920 43.982 45.100 -0.330 0.000 0.813 145 G HN -0.018 nan 8.290 nan 0.000 0.487 146 I N 0.413 120.794 120.570 -0.316 0.000 2.608 146 I HA 0.687 4.856 4.170 -0.001 0.000 0.295 146 I C 0.284 176.358 176.117 -0.072 0.000 1.049 146 I CA -0.945 60.251 61.300 -0.172 0.000 1.063 146 I CB 2.215 40.082 38.000 -0.222 0.000 1.248 146 I HN 0.813 nan 8.210 nan 0.000 0.424 147 A N 4.399 127.170 122.820 -0.080 0.000 2.384 147 A HA 0.900 5.219 4.320 -0.001 0.000 0.312 147 A C -1.316 176.147 177.584 -0.202 0.000 1.113 147 A CA -0.405 51.527 52.037 -0.175 0.000 0.779 147 A CB 1.625 20.573 19.000 -0.086 0.000 1.307 147 A HN 0.768 nan 8.150 nan 0.000 0.436 148 C N 0.202 119.304 119.300 -0.331 0.000 2.880 148 C HA 0.676 5.135 4.460 -0.001 0.000 0.320 148 C C -0.402 174.470 174.990 -0.197 0.000 1.176 148 C CA -0.592 58.309 59.018 -0.195 0.000 1.390 148 C CB 1.515 29.163 27.740 -0.154 0.000 1.846 148 C HN 0.948 nan 8.230 nan 0.000 0.478 149 E N 0.724 120.910 120.200 -0.024 0.000 2.277 149 E HA 0.805 5.154 4.350 -0.001 0.000 0.266 149 E C -0.771 175.809 176.600 -0.034 0.000 0.901 149 E CA -0.460 55.965 56.400 0.041 0.000 0.782 149 E CB 2.446 32.266 29.700 0.201 0.000 1.228 149 E HN 0.838 nan 8.360 nan 0.000 0.424 150 A N 0.957 123.710 122.820 -0.112 0.000 2.572 150 A HA 0.641 4.960 4.320 -0.001 0.000 0.295 150 A C -1.046 176.506 177.584 -0.053 0.000 1.072 150 A CA -0.712 51.286 52.037 -0.065 0.000 0.691 150 A CB 1.352 20.314 19.000 -0.063 0.000 1.291 150 A HN 0.348 nan 8.150 nan 0.000 0.404 151 V N -1.606 118.314 119.914 0.011 0.000 2.769 151 V HA 1.002 5.122 4.120 -0.001 0.000 0.312 151 V C -0.008 176.096 176.094 0.017 0.000 1.061 151 V CA -0.348 61.979 62.300 0.044 0.000 0.931 151 V CB 1.226 33.097 31.823 0.080 0.000 1.010 151 V HN 2.156 nan 8.190 nan 0.000 0.433 152 A N 3.748 126.581 122.820 0.022 0.000 2.422 152 A HA 0.882 5.202 4.320 -0.001 0.000 0.302 152 A C -1.326 176.271 177.584 0.022 0.000 1.041 152 A CA -0.619 51.424 52.037 0.010 0.000 0.708 152 A CB 1.738 20.739 19.000 0.002 0.000 1.257 152 A HN 1.436 nan 8.150 nan 0.000 0.414 153 L N 2.780 124.019 121.223 0.026 0.000 2.333 153 L HA 0.756 5.095 4.340 -0.001 0.000 0.280 153 L C -1.149 175.760 176.870 0.065 0.000 1.004 153 L CA -0.222 54.642 54.840 0.040 0.000 0.820 153 L CB 1.104 43.188 42.059 0.041 0.000 1.247 153 L HN 0.684 nan 8.230 nan 0.000 0.416 154 L N 4.846 126.114 121.223 0.074 0.000 2.303 154 L HA 0.667 5.007 4.340 -0.001 0.000 0.266 154 L C -0.522 176.457 176.870 0.181 0.000 1.011 154 L CA -0.856 54.068 54.840 0.140 0.000 0.818 154 L CB 2.049 44.146 42.059 0.063 0.000 1.326 154 L HN 0.590 nan 8.230 nan 0.000 0.435 155 M N 0.608 120.358 119.600 0.250 0.000 2.530 155 M HA 0.545 5.024 4.480 -0.001 0.000 0.307 155 M C -0.926 175.519 176.300 0.242 0.000 1.161 155 M CA -0.855 54.574 55.300 0.215 0.000 0.903 155 M CB 2.558 35.240 32.600 0.137 0.000 1.711 155 M HN 0.328 nan 8.290 nan 0.000 0.451 156 K N 0.000 120.479 120.400 0.132 0.000 2.780 156 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 156 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 156 K CB 0.000 32.431 32.500 -0.115 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543