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 2b3q_1_A DATA FIRST_RESID 3 DATA SEQUENCE KGEELFTGVV PILVELDGDV NGHKFSVSGE GEGDATYGKL TLKFICTTGK DATA SEQUENCE LPVPWPTLVT TLXXXVQCFS RYPDHMKRHD FFKSAMPEGY VQERTISFKD DATA SEQUENCE DGNYKTRAEV KFEGDTLVNR IELKGIDFKE DGNILGHKLE YNYNSHNVYI DATA SEQUENCE TADKQKNGIK ANFKIRHNIE DGSVQLADHY QQNTPIGDGP VLLPDNHYLS DATA SEQUENCE TQSALSKDPN EKRDHMVLLE FVTAAGITH 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.581 176.600 -0.031 0.000 0.988 3 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 3 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 4 G N 2.634 111.422 108.800 -0.020 0.000 2.556 4 G HA2 -0.330 3.630 3.960 0.000 0.000 0.220 4 G HA3 -0.330 3.630 3.960 0.000 0.000 0.220 4 G C 1.018 176.002 174.900 0.140 0.000 1.156 4 G CA 1.568 46.689 45.100 0.036 0.000 0.766 4 G HN 0.801 nan 8.290 nan 0.000 0.583 5 E N 0.673 120.925 120.200 0.087 0.000 2.130 5 E HA -0.183 4.167 4.350 0.000 0.000 0.196 5 E C 2.580 179.278 176.600 0.163 0.000 0.998 5 E CA 1.672 58.145 56.400 0.123 0.000 0.806 5 E CB -0.227 29.481 29.700 0.013 0.000 0.738 5 E HN 0.538 nan 8.360 nan 0.000 0.459 6 E N 0.834 121.073 120.200 0.064 0.000 2.333 6 E HA -0.116 4.234 4.350 0.000 0.000 0.198 6 E C 1.882 178.473 176.600 -0.016 0.000 1.007 6 E CA 1.146 57.560 56.400 0.023 0.000 0.845 6 E CB -0.739 28.949 29.700 -0.020 0.000 0.766 6 E HN 0.376 nan 8.360 nan 0.000 0.507 7 L N -1.609 119.577 121.223 -0.062 0.000 2.599 7 L HA 0.215 4.555 4.340 0.000 0.000 0.230 7 L C 0.996 177.632 176.870 -0.391 0.000 1.141 7 L CA 0.296 54.941 54.840 -0.326 0.000 0.877 7 L CB 0.135 41.789 42.059 -0.674 0.000 1.009 7 L HN 0.296 nan 8.230 nan 0.000 0.447 8 F N -1.530 118.448 119.950 0.046 0.000 2.683 8 F HA 0.060 4.587 4.527 0.000 0.000 0.306 8 F C 2.186 178.058 175.800 0.120 0.000 1.102 8 F CA 0.037 58.102 58.000 0.108 0.000 1.244 8 F CB -0.106 38.925 39.000 0.053 0.000 1.029 8 F HN -0.012 nan 8.300 nan 0.000 0.545 9 T N -2.495 112.175 114.554 0.193 0.000 2.881 9 T HA 0.131 4.481 4.350 0.000 0.000 0.270 9 T C 1.303 176.100 174.700 0.162 0.000 1.068 9 T CA 1.026 63.219 62.100 0.154 0.000 1.131 9 T CB -0.269 68.654 68.868 0.090 0.000 0.871 9 T HN 0.240 nan 8.240 nan 0.000 0.479 10 G N 0.367 109.263 108.800 0.159 0.000 3.217 10 G HA2 0.565 4.525 3.960 0.000 0.000 0.213 10 G HA3 0.565 4.525 3.960 0.000 0.000 0.213 10 G C -1.074 173.942 174.900 0.193 0.000 1.294 10 G CA -0.714 44.480 45.100 0.157 0.000 0.987 10 G HN 0.218 nan 8.290 nan 0.000 0.584 11 V N 0.229 120.228 119.914 0.141 0.000 2.530 11 V HA 0.420 4.540 4.120 0.000 0.000 0.282 11 V C -0.167 176.005 176.094 0.130 0.000 1.048 11 V CA -0.245 62.130 62.300 0.125 0.000 0.997 11 V CB 1.091 32.948 31.823 0.057 0.000 0.987 11 V HN 0.369 nan 8.190 nan 0.000 0.477 12 V N 7.111 127.126 119.914 0.169 0.000 2.487 12 V HA 0.375 4.495 4.120 0.000 0.000 0.298 12 V C -2.460 173.679 176.094 0.075 0.000 1.028 12 V CA -2.105 60.307 62.300 0.187 0.000 0.860 12 V CB 1.981 34.041 31.823 0.393 0.000 0.991 12 V HN 0.722 nan 8.190 nan 0.000 0.427 13 P HA 0.322 nan 4.420 nan 0.000 0.268 13 P C -0.757 176.522 177.300 -0.034 0.000 1.205 13 P CA 0.242 63.330 63.100 -0.019 0.000 0.771 13 P CB 0.542 32.239 31.700 -0.004 0.000 0.858 14 I N 2.884 123.405 120.570 -0.081 0.000 2.545 14 I HA 0.394 4.564 4.170 0.000 0.000 0.292 14 I C -0.730 175.347 176.117 -0.067 0.000 1.040 14 I CA -0.927 60.331 61.300 -0.071 0.000 1.068 14 I CB 1.962 39.889 38.000 -0.122 0.000 1.251 14 I HN 0.105 nan 8.210 nan 0.000 0.424 15 L N 6.877 128.079 121.223 -0.034 0.000 2.385 15 L HA 0.674 5.014 4.340 0.000 0.000 0.273 15 L C -1.049 175.839 176.870 0.030 0.000 0.990 15 L CA -0.671 54.159 54.840 -0.016 0.000 0.821 15 L CB 2.047 44.097 42.059 -0.014 0.000 1.279 15 L HN 0.280 nan 8.230 nan 0.000 0.412 16 V N 4.305 124.262 119.914 0.070 0.000 2.638 16 V HA 0.587 4.707 4.120 0.000 0.000 0.306 16 V C -0.671 175.516 176.094 0.156 0.000 1.052 16 V CA -0.755 61.640 62.300 0.158 0.000 0.885 16 V CB 2.280 34.311 31.823 0.348 0.000 0.999 16 V HN 0.673 nan 8.190 nan 0.000 0.424 17 E N 4.584 124.855 120.200 0.118 0.000 2.241 17 E HA 0.572 4.922 4.350 0.000 0.000 0.263 17 E C -1.340 175.300 176.600 0.066 0.000 0.882 17 E CA -0.453 56.000 56.400 0.089 0.000 0.769 17 E CB 3.247 32.977 29.700 0.050 0.000 1.185 17 E HN 0.621 nan 8.360 nan 0.000 0.415 18 L N 2.399 123.655 121.223 0.055 0.000 2.410 18 L HA 0.500 4.840 4.340 0.000 0.000 0.270 18 L C -1.395 175.408 176.870 -0.112 0.000 0.983 18 L CA -0.569 54.265 54.840 -0.011 0.000 0.822 18 L CB 1.708 43.779 42.059 0.021 0.000 1.285 18 L HN 0.280 nan 8.230 nan 0.000 0.409 19 D N 4.100 124.386 120.400 -0.191 0.000 2.408 19 D HA 0.559 5.199 4.640 0.000 0.000 0.243 19 D C -0.360 175.640 176.300 -0.501 0.000 1.075 19 D CA -0.068 53.745 54.000 -0.311 0.000 0.832 19 D CB 2.312 43.001 40.800 -0.186 0.000 1.162 19 D HN 0.731 nan 8.370 nan 0.000 0.515 20 G N 0.618 108.801 108.800 -1.028 0.000 2.498 20 G HA2 0.484 4.444 3.960 0.000 0.000 0.312 20 G HA3 0.484 4.444 3.960 0.000 0.000 0.312 20 G C -1.204 173.253 174.900 -0.738 0.000 1.230 20 G CA -0.426 43.965 45.100 -1.181 0.000 0.968 20 G HN 0.294 nan 8.290 nan 0.000 0.481 21 D N 0.601 120.856 120.400 -0.242 0.000 2.319 21 D HA 0.291 4.931 4.640 0.000 0.000 0.237 21 D C -1.211 175.148 176.300 0.099 0.000 1.353 21 D CA -0.182 53.806 54.000 -0.019 0.000 0.992 21 D CB 1.710 42.481 40.800 -0.049 0.000 1.368 21 D HN 0.138 nan 8.370 nan 0.000 0.564 22 V N 4.106 124.143 119.914 0.205 0.000 2.357 22 V HA 0.290 4.410 4.120 0.000 0.000 0.284 22 V C 0.424 176.646 176.094 0.213 0.000 1.018 22 V CA -0.738 61.669 62.300 0.178 0.000 0.841 22 V CB 1.187 33.033 31.823 0.038 0.000 0.991 22 V HN 0.597 nan 8.190 nan 0.000 0.437 23 N N 4.306 123.137 118.700 0.220 0.000 2.716 23 N HA -0.224 4.516 4.740 0.000 0.000 0.250 23 N C 1.164 176.679 175.510 0.008 0.000 1.033 23 N CA 1.743 54.895 53.050 0.171 0.000 0.727 23 N CB -1.026 37.607 38.487 0.244 0.000 0.950 23 N HN 1.402 nan 8.380 nan 0.000 0.541 24 G N -2.226 106.560 108.800 -0.023 0.000 2.253 24 G HA2 -0.346 3.614 3.960 0.000 0.000 0.251 24 G HA3 -0.346 3.614 3.960 0.000 0.000 0.251 24 G C -0.145 174.635 174.900 -0.201 0.000 0.998 24 G CA 0.362 45.377 45.100 -0.141 0.000 0.621 24 G HN 0.697 nan 8.290 nan 0.000 0.524 25 H N 1.734 120.841 119.070 0.062 0.000 2.782 25 H HA 0.537 5.093 4.556 0.000 0.000 0.285 25 H C 0.519 175.940 175.328 0.154 0.000 1.093 25 H CA 0.098 56.194 56.048 0.080 0.000 1.410 25 H CB 0.684 30.477 29.762 0.051 0.000 1.439 25 H HN 0.275 nan 8.280 nan 0.000 0.469 26 K N 3.890 124.401 120.400 0.184 0.000 2.143 26 K HA 0.427 4.747 4.320 0.000 0.000 0.272 26 K C -0.790 175.932 176.600 0.204 0.000 1.001 26 K CA -0.543 55.803 56.287 0.098 0.000 0.915 26 K CB 1.105 33.605 32.500 0.001 0.000 1.047 26 K HN 0.485 nan 8.250 nan 0.000 0.458 27 F N -2.384 117.546 119.950 -0.033 0.000 2.779 27 F HA 0.623 5.150 4.527 -0.000 0.000 0.316 27 F C -1.173 174.601 175.800 -0.043 0.000 1.164 27 F CA -0.988 56.986 58.000 -0.044 0.000 0.924 27 F CB 1.339 40.287 39.000 -0.087 0.000 1.348 27 F HN 0.295 nan 8.300 nan 0.000 0.467 28 S N 0.387 116.135 115.700 0.080 0.000 2.556 28 S HA 0.803 5.273 4.470 0.000 0.000 0.271 28 S C -1.445 173.258 174.600 0.172 0.000 1.135 28 S CA -0.437 57.761 58.200 -0.003 0.000 0.858 28 S CB 2.004 65.197 63.200 -0.013 0.000 1.114 28 S HN 1.602 nan 8.310 nan 0.000 0.468 29 V N -0.129 119.886 119.914 0.169 0.000 2.760 29 V HA 0.918 5.038 4.120 0.000 0.000 0.309 29 V C -0.924 175.325 176.094 0.258 0.000 1.077 29 V CA -0.303 62.161 62.300 0.273 0.000 0.910 29 V CB 1.930 33.966 31.823 0.355 0.000 1.008 29 V HN 0.731 nan 8.190 nan 0.000 0.424 30 S N 2.991 118.856 115.700 0.275 0.000 2.482 30 S HA 0.940 5.410 4.470 0.000 0.000 0.303 30 S C 0.091 174.840 174.600 0.248 0.000 1.091 30 S CA -0.067 58.260 58.200 0.212 0.000 1.057 30 S CB 1.616 64.890 63.200 0.124 0.000 1.031 30 S HN 1.551 nan 8.310 nan 0.000 0.485 31 G N 1.537 110.445 108.800 0.180 0.000 2.571 31 G HA2 0.721 4.681 3.960 0.000 0.000 0.304 31 G HA3 0.721 4.681 3.960 0.000 0.000 0.304 31 G C -1.572 173.213 174.900 -0.191 0.000 1.314 31 G CA -0.841 44.181 45.100 -0.130 0.000 0.975 31 G HN 0.606 nan 8.290 nan 0.000 0.485 32 E N -0.124 119.893 120.200 -0.304 0.000 2.390 32 E HA 0.844 5.194 4.350 0.000 0.000 0.277 32 E C 0.107 176.555 176.600 -0.254 0.000 0.939 32 E CA -0.336 55.939 56.400 -0.208 0.000 0.769 32 E CB 1.688 31.315 29.700 -0.122 0.000 1.251 32 E HN 1.473 nan 8.360 nan 0.000 0.450 33 G N 0.466 109.146 108.800 -0.201 0.000 2.513 33 G HA2 0.423 4.383 3.960 0.000 0.000 0.182 33 G HA3 0.423 4.383 3.960 0.000 0.000 0.182 33 G C -1.559 173.230 174.900 -0.185 0.000 1.190 33 G CA -0.099 44.880 45.100 -0.201 0.000 0.987 33 G HN 1.001 nan 8.290 nan 0.000 0.479 34 E N -1.125 118.940 120.200 -0.224 0.000 2.430 34 E HA 0.617 4.967 4.350 0.000 0.000 0.279 34 E C -0.629 175.733 176.600 -0.397 0.000 1.003 34 E CA -0.664 55.587 56.400 -0.247 0.000 0.801 34 E CB 1.643 31.255 29.700 -0.147 0.000 1.313 34 E HN 1.467 nan 8.360 nan 0.000 0.459 35 G N 0.320 108.780 108.800 -0.567 0.000 2.571 35 G HA2 0.464 4.424 3.960 0.000 0.000 0.304 35 G HA3 0.464 4.424 3.960 0.000 0.000 0.304 35 G C -1.628 173.181 174.900 -0.151 0.000 1.314 35 G CA -0.459 44.156 45.100 -0.809 0.000 0.975 35 G HN 0.419 nan 8.290 nan 0.000 0.485 36 D N 1.290 121.748 120.400 0.097 0.000 2.375 36 D HA 0.406 5.046 4.640 0.000 0.000 0.259 36 D C 1.153 177.713 176.300 0.435 0.000 1.235 36 D CA -0.187 54.005 54.000 0.321 0.000 0.924 36 D CB 1.436 42.378 40.800 0.237 0.000 1.143 36 D HN 0.376 nan 8.370 nan 0.000 0.529 37 A N 2.412 125.558 122.820 0.545 0.000 2.125 37 A HA -0.119 4.201 4.320 0.000 0.000 0.219 37 A C 1.919 179.665 177.584 0.271 0.000 1.156 37 A CA 1.438 53.709 52.037 0.390 0.000 0.671 37 A CB -0.227 18.945 19.000 0.286 0.000 0.794 37 A HN 0.534 nan 8.150 nan 0.000 0.459 38 T N -1.477 113.243 114.554 0.276 0.000 2.833 38 T HA -0.121 4.229 4.350 0.000 0.000 0.269 38 T C 1.396 176.095 174.700 -0.000 0.000 1.054 38 T CA 1.751 63.922 62.100 0.118 0.000 1.135 38 T CB -0.340 68.586 68.868 0.098 0.000 0.869 38 T HN 0.661 nan 8.240 nan 0.000 0.466 39 Y N 0.041 120.428 120.300 0.146 0.000 2.507 39 Y HA 0.395 4.945 4.550 -0.000 0.000 0.263 39 Y C 1.990 177.994 175.900 0.173 0.000 1.093 39 Y CA -0.104 58.080 58.100 0.140 0.000 1.285 39 Y CB 0.111 38.665 38.460 0.157 0.000 1.115 39 Y HN 0.282 nan 8.280 nan 0.000 0.533 40 G N 1.095 110.097 108.800 0.338 0.000 2.137 40 G HA2 -0.282 3.678 3.960 0.000 0.000 0.237 40 G HA3 -0.282 3.678 3.960 0.000 0.000 0.237 40 G C 0.046 175.118 174.900 0.287 0.000 1.002 40 G CA 0.324 45.588 45.100 0.275 0.000 0.702 40 G HN 0.454 nan 8.290 nan 0.000 0.515 41 K N -0.485 120.079 120.400 0.273 0.000 2.208 41 K HA 0.907 5.227 4.320 0.000 0.000 0.247 41 K C -0.281 176.259 176.600 -0.099 0.000 0.953 41 K CA -1.204 55.123 56.287 0.065 0.000 0.837 41 K CB 2.116 34.658 32.500 0.070 0.000 1.131 41 K HN 0.165 nan 8.250 nan 0.000 0.431 42 L N 0.759 121.841 121.223 -0.235 0.000 2.333 42 L HA 0.519 4.859 4.340 0.000 0.000 0.263 42 L C -0.830 175.872 176.870 -0.279 0.000 1.014 42 L CA -1.009 53.660 54.840 -0.286 0.000 0.820 42 L CB 2.809 44.720 42.059 -0.246 0.000 1.352 42 L HN 0.816 nan 8.230 nan 0.000 0.421 43 T N 2.726 117.123 114.554 -0.262 0.000 3.050 43 T HA 0.649 4.999 4.350 0.000 0.000 0.310 43 T C -0.770 173.782 174.700 -0.248 0.000 0.978 43 T CA -0.347 61.615 62.100 -0.229 0.000 1.013 43 T CB 1.070 69.821 68.868 -0.196 0.000 1.000 43 T HN 0.249 nan 8.240 nan 0.000 0.447 44 L N 2.239 123.302 121.223 -0.266 0.000 2.393 44 L HA 0.688 5.028 4.340 0.000 0.000 0.260 44 L C -0.585 175.997 176.870 -0.479 0.000 1.002 44 L CA -1.061 53.516 54.840 -0.439 0.000 0.818 44 L CB 2.831 44.520 42.059 -0.616 0.000 1.369 44 L HN 0.363 nan 8.230 nan 0.000 0.412 45 K N 1.619 121.666 120.400 -0.589 0.000 2.545 45 K HA 0.607 4.927 4.320 0.000 0.000 0.252 45 K C -1.813 174.493 176.600 -0.490 0.000 0.948 45 K CA -0.381 55.679 56.287 -0.379 0.000 0.827 45 K CB 1.136 33.522 32.500 -0.189 0.000 1.128 45 K HN 0.285 nan 8.250 nan 0.000 0.429 46 F N 4.461 124.393 119.950 -0.030 0.000 2.450 46 F HA 0.565 5.092 4.527 0.000 0.000 0.332 46 F C 0.117 175.982 175.800 0.108 0.000 1.093 46 F CA -0.827 57.211 58.000 0.063 0.000 1.003 46 F CB 1.379 40.462 39.000 0.138 0.000 1.151 46 F HN 0.212 nan 8.300 nan 0.000 0.474 47 I N 2.041 122.868 120.570 0.428 0.000 2.534 47 I HA 0.177 4.347 4.170 0.000 0.000 0.288 47 I C -1.083 175.296 176.117 0.437 0.000 1.077 47 I CA -0.707 60.830 61.300 0.396 0.000 1.051 47 I CB 2.004 40.129 38.000 0.208 0.000 1.234 47 I HN 0.605 nan 8.210 nan 0.000 0.425 48 C N 5.669 125.260 119.300 0.485 0.000 2.492 48 C HA 0.123 4.583 4.460 0.000 0.000 0.362 48 C C 1.891 177.008 174.990 0.211 0.000 1.207 48 C CA -0.016 59.189 59.018 0.312 0.000 1.626 48 C CB -1.042 26.830 27.740 0.220 0.000 2.239 48 C HN 0.972 nan 8.230 nan 0.000 0.547 49 T N 1.024 115.685 114.554 0.178 0.000 3.007 49 T HA -0.118 4.232 4.350 0.000 0.000 0.270 49 T C 1.185 175.943 174.700 0.096 0.000 1.107 49 T CA 1.643 63.816 62.100 0.121 0.000 1.118 49 T CB -0.480 68.447 68.868 0.099 0.000 0.889 49 T HN 0.844 nan 8.240 nan 0.000 0.506 50 T N -1.816 112.804 114.554 0.109 0.000 3.186 50 T HA 0.624 4.974 4.350 0.000 0.000 0.257 50 T C 1.277 176.023 174.700 0.078 0.000 1.029 50 T CA 0.001 62.154 62.100 0.088 0.000 0.916 50 T CB 0.005 68.936 68.868 0.104 0.000 1.041 50 T HN 0.810 nan 8.240 nan 0.000 0.562 51 G N 1.125 109.973 108.800 0.081 0.000 2.846 51 G HA2 0.264 4.224 3.960 0.000 0.000 0.225 51 G HA3 0.264 4.224 3.960 0.000 0.000 0.225 51 G C -0.164 174.773 174.900 0.062 0.000 1.285 51 G CA -0.273 44.865 45.100 0.063 0.000 1.055 51 G HN 0.827 nan 8.290 nan 0.000 0.579 52 K N 0.323 120.732 120.400 0.015 0.000 2.143 52 K HA 0.809 5.129 4.320 0.000 0.000 0.272 52 K C 0.447 176.974 176.600 -0.122 0.000 1.001 52 K CA -0.340 55.933 56.287 -0.023 0.000 0.915 52 K CB 1.075 33.543 32.500 -0.053 0.000 1.047 52 K HN 0.982 nan 8.250 nan 0.000 0.458 53 L N 4.395 125.480 121.223 -0.230 0.000 2.462 53 L HA 0.121 4.461 4.340 0.000 0.000 0.272 53 L C -0.873 175.741 176.870 -0.426 0.000 1.166 53 L CA -1.326 53.198 54.840 -0.526 0.000 0.880 53 L CB 1.699 43.209 42.059 -0.916 0.000 1.142 53 L HN 0.741 nan 8.230 nan 0.000 0.473 54 P HA -0.032 nan 4.420 nan 0.000 0.233 54 P C -0.035 177.098 177.300 -0.279 0.000 1.167 54 P CA 0.618 63.497 63.100 -0.369 0.000 0.770 54 P CB 0.174 31.653 31.700 -0.369 0.000 0.837 55 V N -5.176 114.436 119.914 -0.504 0.000 3.074 55 V HA 0.685 4.805 4.120 0.000 0.000 0.314 55 V C -3.156 172.569 176.094 -0.615 0.000 1.117 55 V CA -3.403 58.529 62.300 -0.614 0.000 1.014 55 V CB 1.274 32.755 31.823 -0.571 0.000 1.057 55 V HN -0.337 nan 8.190 nan 0.000 0.438 56 P HA 0.195 nan 4.420 nan 0.000 0.271 56 P C -0.186 177.015 177.300 -0.165 0.000 1.216 56 P CA 0.215 63.107 63.100 -0.346 0.000 0.771 56 P CB 0.394 31.902 31.700 -0.321 0.000 0.864 57 W N 4.326 125.628 121.300 0.003 0.000 2.321 57 W HA -0.137 4.523 4.660 0.000 0.000 0.306 57 W C -0.669 175.866 176.519 0.027 0.000 1.217 57 W CA 1.541 58.913 57.345 0.044 0.000 1.257 57 W CB -2.360 27.230 29.460 0.216 0.000 1.145 57 W HN 0.558 nan 8.180 nan 0.000 0.509 58 P HA -0.190 nan 4.420 nan 0.000 0.219 58 P C 1.580 179.066 177.300 0.309 0.000 1.146 58 P CA 2.671 65.945 63.100 0.291 0.000 0.808 58 P CB -0.518 31.341 31.700 0.265 0.000 0.779 59 T N -3.708 110.903 114.554 0.095 0.000 3.007 59 T HA -0.032 4.318 4.350 0.000 0.000 0.270 59 T C 1.433 176.408 174.700 0.457 0.000 1.107 59 T CA 0.865 63.109 62.100 0.241 0.000 1.118 59 T CB -0.938 67.976 68.868 0.076 0.000 0.889 59 T HN 0.090 nan 8.240 nan 0.000 0.506 60 L N 0.278 121.664 121.223 0.271 0.000 2.640 60 L HA 0.263 4.603 4.340 0.000 0.000 0.230 60 L C 2.400 179.346 176.870 0.128 0.000 1.123 60 L CA -0.179 54.779 54.840 0.197 0.000 0.900 60 L CB -0.038 42.048 42.059 0.044 0.000 1.146 60 L HN 0.099 nan 8.230 nan 0.000 0.484 61 V N 0.618 120.608 119.914 0.126 0.000 2.231 61 V HA -0.353 3.767 4.120 0.000 0.000 0.248 61 V C 2.781 178.874 176.094 -0.002 0.000 1.054 61 V CA 2.849 65.103 62.300 -0.076 0.000 1.015 61 V CB -1.025 30.525 31.823 -0.455 0.000 0.638 61 V HN 0.683 nan 8.190 nan 0.000 0.444 62 T N -3.140 111.518 114.554 0.172 0.000 2.833 62 T HA -0.201 4.149 4.350 0.000 0.000 0.269 62 T C 1.714 176.548 174.700 0.224 0.000 1.054 62 T CA 1.985 64.221 62.100 0.227 0.000 1.135 62 T CB -0.626 68.480 68.868 0.396 0.000 0.869 62 T HN 0.488 nan 8.240 nan 0.000 0.466 63 T N 2.026 116.710 114.554 0.217 0.000 2.732 63 T HA 0.252 4.602 4.350 0.000 0.000 0.261 63 T C 1.113 175.877 174.700 0.105 0.000 1.040 63 T CA 0.255 62.459 62.100 0.173 0.000 1.145 63 T CB -0.495 68.468 68.868 0.159 0.000 0.866 63 T HN 0.307 nan 8.240 nan 0.000 0.427 69 Q N 0.591 120.338 119.800 -0.089 0.000 2.561 69 Q HA -0.086 4.254 4.340 0.000 0.000 0.217 69 Q C 1.984 177.608 176.000 -0.625 0.000 0.980 69 Q CA 1.669 57.175 55.803 -0.495 0.000 0.927 69 Q CB -0.092 28.050 28.738 -0.995 0.000 0.980 69 Q HN 1.138 nan 8.270 nan 0.000 0.525 70 C N -1.927 117.200 119.300 -0.288 0.000 2.472 70 C HA 0.071 4.531 4.460 0.000 0.000 0.278 70 C C 1.512 176.108 174.990 -0.658 0.000 1.447 70 C CA -0.424 58.373 59.018 -0.369 0.000 1.773 70 C CB -1.198 26.372 27.740 -0.282 0.000 1.793 70 C HN 0.245 nan 8.230 nan 0.000 0.544 71 F N 2.057 121.916 119.950 -0.151 0.000 2.732 71 F HA 0.247 4.774 4.527 -0.000 0.000 0.303 71 F C 1.493 177.284 175.800 -0.014 0.000 1.110 71 F CA -0.089 57.886 58.000 -0.042 0.000 1.355 71 F CB -0.336 38.695 39.000 0.052 0.000 1.081 71 F HN 0.046 nan 8.300 nan 0.000 0.565 72 S N 0.740 116.477 115.700 0.061 0.000 2.572 72 S HA 0.155 4.625 4.470 0.000 0.000 0.279 72 S C 0.413 175.107 174.600 0.156 0.000 1.341 72 S CA -0.573 57.675 58.200 0.080 0.000 1.043 72 S CB 0.724 63.938 63.200 0.022 0.000 0.887 72 S HN 0.259 nan 8.310 nan 0.000 0.516 73 R N 1.658 122.217 120.500 0.100 0.000 2.202 73 R HA 0.234 4.574 4.340 0.000 0.000 0.334 73 R C -1.683 174.641 176.300 0.041 0.000 1.036 73 R CA -0.258 55.907 56.100 0.108 0.000 0.878 73 R CB 0.215 30.560 30.300 0.074 0.000 1.067 73 R HN 0.581 nan 8.270 nan 0.000 0.457 74 Y N 6.235 126.525 120.300 -0.016 0.000 2.353 74 Y HA 0.313 4.863 4.550 -0.000 0.000 0.340 74 Y C -1.803 174.058 175.900 -0.065 0.000 0.972 74 Y CA -2.362 55.710 58.100 -0.046 0.000 1.157 74 Y CB 1.432 39.865 38.460 -0.043 0.000 1.157 74 Y HN 0.610 nan 8.280 nan 0.000 0.495 75 P HA -0.056 nan 4.420 nan 0.000 0.267 75 P C 0.161 177.464 177.300 0.006 0.000 1.201 75 P CA 0.337 63.439 63.100 0.003 0.000 0.775 75 P CB 0.913 32.613 31.700 0.000 0.000 0.854 76 D N 0.084 120.531 120.400 0.079 0.000 2.158 76 D HA -0.211 4.429 4.640 0.000 0.000 0.197 76 D C 1.599 177.936 176.300 0.062 0.000 0.995 76 D CA 1.442 55.485 54.000 0.071 0.000 0.846 76 D CB -0.581 40.273 40.800 0.090 0.000 0.941 76 D HN 0.617 nan 8.370 nan 0.000 0.456 77 H N 0.211 119.298 119.070 0.028 0.000 2.546 77 H HA 0.011 4.567 4.556 -0.000 0.000 0.277 77 H C 1.049 176.347 175.328 -0.050 0.000 1.004 77 H CA 0.790 56.809 56.048 -0.049 0.000 1.231 77 H CB -0.390 29.406 29.762 0.056 0.000 1.382 77 H HN 0.318 nan 8.280 nan 0.000 0.580 78 M N -0.769 118.603 119.600 -0.379 0.000 2.875 78 M HA 0.367 4.847 4.480 0.000 0.000 0.403 78 M C 0.167 176.509 176.300 0.070 0.000 1.304 78 M CA -0.387 54.829 55.300 -0.140 0.000 0.854 78 M CB 0.812 33.203 32.600 -0.347 0.000 1.415 78 M HN -0.184 nan 8.290 nan 0.000 0.505 79 K N 1.836 122.233 120.400 -0.006 0.000 2.439 79 K HA -0.015 4.305 4.320 0.000 0.000 0.197 79 K C 1.815 178.326 176.600 -0.147 0.000 1.041 79 K CA 0.892 57.153 56.287 -0.044 0.000 0.970 79 K CB 0.064 32.541 32.500 -0.038 0.000 0.773 79 K HN 0.624 nan 8.250 nan 0.000 0.479 80 R N -0.681 119.714 120.500 -0.176 0.000 2.317 80 R HA 0.026 4.366 4.340 0.000 0.000 0.208 80 R C 0.220 176.228 176.300 -0.486 0.000 0.914 80 R CA 0.676 56.590 56.100 -0.311 0.000 1.060 80 R CB -0.115 29.987 30.300 -0.330 0.000 1.015 80 R HN 0.210 nan 8.270 nan 0.000 0.498 81 H N -0.356 118.592 119.070 -0.203 0.000 2.542 81 H HA 0.178 4.734 4.556 -0.000 0.000 0.283 81 H C -0.682 174.457 175.328 -0.315 0.000 1.059 81 H CA -0.374 55.539 56.048 -0.224 0.000 1.162 81 H CB 0.516 30.089 29.762 -0.315 0.000 1.539 81 H HN 0.142 nan 8.280 nan 0.000 0.543 82 D N 0.594 120.697 120.400 -0.494 0.000 2.494 82 D HA -0.062 4.578 4.640 0.000 0.000 0.217 82 D C 0.877 176.961 176.300 -0.359 0.000 1.153 82 D CA -0.393 53.126 54.000 -0.802 0.000 0.954 82 D CB -0.348 39.839 40.800 -1.022 0.000 1.034 82 D HN 0.247 nan 8.370 nan 0.000 0.518 83 F N 3.569 123.260 119.950 -0.432 0.000 2.134 83 F HA -0.153 4.374 4.527 0.000 0.000 0.299 83 F C 1.202 176.749 175.800 -0.423 0.000 1.097 83 F CA 1.315 59.040 58.000 -0.459 0.000 1.264 83 F CB -0.269 38.369 39.000 -0.604 0.000 1.001 83 F HN 0.185 nan 8.300 nan 0.000 0.479 84 F N 1.393 121.146 119.950 -0.327 0.000 2.043 84 F HA -0.246 4.281 4.527 0.000 0.000 0.297 84 F C 2.440 178.078 175.800 -0.270 0.000 1.118 84 F CA 2.171 59.960 58.000 -0.352 0.000 1.202 84 F CB -1.249 37.677 39.000 -0.123 0.000 0.965 84 F HN -0.125 nan 8.300 nan 0.000 0.482 85 K N 0.226 120.544 120.400 -0.137 0.000 2.097 85 K HA -0.129 4.191 4.320 0.000 0.000 0.205 85 K C 2.266 178.825 176.600 -0.068 0.000 1.050 85 K CA 1.535 57.729 56.287 -0.155 0.000 0.938 85 K CB -0.516 31.809 32.500 -0.290 0.000 0.718 85 K HN 0.362 nan 8.250 nan 0.000 0.442 86 S N 0.948 116.532 115.700 -0.195 0.000 2.442 86 S HA -0.087 4.383 4.470 0.000 0.000 0.236 86 S C 2.088 176.587 174.600 -0.168 0.000 1.007 86 S CA 0.952 59.048 58.200 -0.173 0.000 0.965 86 S CB -0.127 62.953 63.200 -0.201 0.000 0.773 86 S HN 0.284 nan 8.310 nan 0.000 0.504 87 A N 1.098 123.767 122.820 -0.252 0.000 2.169 87 A HA 0.398 4.718 4.320 0.000 0.000 0.212 87 A C 1.064 178.646 177.584 -0.004 0.000 1.153 87 A CA 0.126 52.067 52.037 -0.161 0.000 0.756 87 A CB -0.357 18.495 19.000 -0.247 0.000 0.813 87 A HN 0.489 nan 8.150 nan 0.000 0.471 88 M N 0.190 119.828 119.600 0.064 0.000 2.226 88 M HA 0.163 4.643 4.480 0.000 0.000 0.324 88 M C -1.401 174.918 176.300 0.031 0.000 1.112 88 M CA -2.269 53.118 55.300 0.144 0.000 1.176 88 M CB -0.270 32.539 32.600 0.349 0.000 1.430 88 M HN 0.021 nan 8.290 nan 0.000 0.462 89 P HA -0.010 nan 4.420 nan 0.000 0.235 89 P C 0.624 177.989 177.300 0.109 0.000 1.177 89 P CA 0.974 64.099 63.100 0.043 0.000 0.785 89 P CB 0.200 31.821 31.700 -0.131 0.000 0.885 90 E N 0.295 120.525 120.200 0.051 0.000 2.160 90 E HA 0.042 4.392 4.350 0.000 0.000 0.195 90 E C 1.170 177.791 176.600 0.036 0.000 0.991 90 E CA 0.848 57.273 56.400 0.042 0.000 0.810 90 E CB -0.398 29.318 29.700 0.028 0.000 0.742 90 E HN 0.302 nan 8.360 nan 0.000 0.466 91 G N 0.135 108.955 108.800 0.033 0.000 2.698 91 G HA2 -0.211 3.749 3.960 0.000 0.000 0.225 91 G HA3 -0.211 3.749 3.960 0.000 0.000 0.225 91 G C -0.951 173.955 174.900 0.009 0.000 1.345 91 G CA -0.312 44.751 45.100 -0.062 0.000 0.871 91 G HN 0.247 nan 8.290 nan 0.000 0.540 92 Y N -3.429 116.921 120.300 0.083 0.000 2.597 92 Y HA 0.753 5.303 4.550 -0.000 0.000 0.340 92 Y C -0.175 175.810 175.900 0.142 0.000 1.097 92 Y CA -1.576 56.601 58.100 0.127 0.000 1.037 92 Y CB 0.945 39.521 38.460 0.193 0.000 1.305 92 Y HN 0.784 nan 8.280 nan 0.000 0.463 93 V N 2.643 122.786 119.914 0.383 0.000 2.465 93 V HA 0.368 4.488 4.120 0.000 0.000 0.279 93 V C -0.455 175.860 176.094 0.367 0.000 1.045 93 V CA -0.470 61.995 62.300 0.275 0.000 0.938 93 V CB 1.212 33.139 31.823 0.174 0.000 0.986 93 V HN 0.832 nan 8.190 nan 0.000 0.467 94 Q N 3.781 123.775 119.800 0.323 0.000 2.325 94 Q HA 0.509 4.849 4.340 0.000 0.000 0.270 94 Q C -0.930 175.176 176.000 0.176 0.000 1.020 94 Q CA -0.476 55.502 55.803 0.291 0.000 0.785 94 Q CB 1.653 30.625 28.738 0.391 0.000 1.259 94 Q HN 0.815 nan 8.270 nan 0.000 0.452 95 E N 2.996 123.264 120.200 0.113 0.000 2.256 95 E HA 0.614 4.964 4.350 0.000 0.000 0.267 95 E C -1.034 175.589 176.600 0.039 0.000 0.892 95 E CA -0.888 55.559 56.400 0.077 0.000 0.775 95 E CB 2.221 31.958 29.700 0.061 0.000 1.207 95 E HN 0.434 nan 8.360 nan 0.000 0.420 96 R N 0.455 120.991 120.500 0.061 0.000 2.710 96 R HA 0.451 4.791 4.340 0.000 0.000 0.270 96 R C -1.373 174.969 176.300 0.071 0.000 1.021 96 R CA -0.756 55.371 56.100 0.044 0.000 0.889 96 R CB 2.525 32.873 30.300 0.079 0.000 1.243 96 R HN 0.397 nan 8.270 nan 0.000 0.464 97 T N 2.586 117.174 114.554 0.057 0.000 2.963 97 T HA 0.438 4.788 4.350 0.000 0.000 0.328 97 T C -0.218 174.421 174.700 -0.102 0.000 1.048 97 T CA -0.429 61.699 62.100 0.047 0.000 1.033 97 T CB 0.314 69.248 68.868 0.109 0.000 1.010 97 T HN 0.291 nan 8.240 nan 0.000 0.469 98 I N 2.772 123.246 120.570 -0.160 0.000 2.307 98 I HA 0.302 4.472 4.170 0.000 0.000 0.289 98 I C 0.298 176.169 176.117 -0.411 0.000 1.021 98 I CA -0.437 60.575 61.300 -0.481 0.000 1.224 98 I CB 1.125 38.783 38.000 -0.569 0.000 1.376 98 I HN 0.433 nan 8.210 nan 0.000 0.470 99 S N 6.625 122.068 115.700 -0.428 0.000 2.420 99 S HA 0.468 4.938 4.470 0.000 0.000 0.313 99 S C -0.378 173.998 174.600 -0.372 0.000 1.079 99 S CA -0.495 57.530 58.200 -0.292 0.000 1.104 99 S CB 0.176 63.266 63.200 -0.184 0.000 0.969 99 S HN 0.245 nan 8.310 nan 0.000 0.471 100 F N 2.658 122.508 119.950 -0.166 0.000 2.445 100 F HA 0.310 4.837 4.527 -0.000 0.000 0.359 100 F C 0.761 176.508 175.800 -0.089 0.000 1.101 100 F CA -0.934 57.011 58.000 -0.091 0.000 1.177 100 F CB 0.567 39.544 39.000 -0.037 0.000 1.110 100 F HN 0.314 nan 8.300 nan 0.000 0.522 101 K N 3.846 124.289 120.400 0.072 0.000 2.491 101 K HA -0.071 4.249 4.320 0.000 0.000 0.279 101 K C 0.170 176.795 176.600 0.041 0.000 1.026 101 K CA 0.552 56.857 56.287 0.030 0.000 1.070 101 K CB -0.143 32.372 32.500 0.025 0.000 0.887 101 K HN 0.652 nan 8.250 nan 0.000 0.481 102 D N 1.967 122.370 120.400 0.005 0.000 2.945 102 D HA -0.215 4.425 4.640 0.000 0.000 0.225 102 D C -0.445 175.851 176.300 -0.006 0.000 1.158 102 D CA 1.466 55.465 54.000 -0.001 0.000 0.805 102 D CB -0.657 40.149 40.800 0.011 0.000 1.098 102 D HN 0.742 nan 8.370 nan 0.000 0.426 103 D N -2.164 118.219 120.400 -0.029 0.000 3.103 103 D HA 0.503 5.143 4.640 0.000 0.000 0.337 103 D C 0.688 176.806 176.300 -0.303 0.000 1.356 103 D CA 0.234 54.184 54.000 -0.084 0.000 0.951 103 D CB 0.523 41.339 40.800 0.027 0.000 1.438 103 D HN 0.003 nan 8.370 nan 0.000 0.562 104 G N -0.646 107.668 108.800 -0.809 0.000 2.570 104 G HA2 0.451 4.411 3.960 0.000 0.000 0.276 104 G HA3 0.451 4.411 3.960 0.000 0.000 0.276 104 G C -0.344 173.945 174.900 -1.020 0.000 1.346 104 G CA -0.010 44.144 45.100 -1.576 0.000 1.034 104 G HN 0.690 nan 8.290 nan 0.000 0.512 105 N N -3.252 115.016 118.700 -0.720 0.000 2.396 105 N HA 0.444 5.184 4.740 0.000 0.000 0.275 105 N C -1.870 173.892 175.510 0.420 0.000 1.218 105 N CA -0.857 52.184 53.050 -0.016 0.000 0.812 105 N CB 1.419 39.872 38.487 -0.057 0.000 1.592 105 N HN 0.327 nan 8.380 nan 0.000 0.480 106 Y N -0.005 120.488 120.300 0.322 0.000 2.387 106 Y HA 0.549 5.099 4.550 -0.000 0.000 0.336 106 Y C -0.124 175.849 175.900 0.121 0.000 1.067 106 Y CA -1.081 57.182 58.100 0.272 0.000 1.114 106 Y CB 1.802 40.437 38.460 0.291 0.000 1.208 106 Y HN 0.445 nan 8.280 nan 0.000 0.458 107 K N 2.183 122.750 120.400 0.277 0.000 2.579 107 K HA 0.458 4.778 4.320 0.000 0.000 0.250 107 K C -0.920 175.750 176.600 0.116 0.000 0.952 107 K CA -0.524 55.857 56.287 0.157 0.000 0.857 107 K CB 1.722 34.295 32.500 0.122 0.000 1.123 107 K HN 0.780 nan 8.250 nan 0.000 0.433 108 T N -0.030 114.588 114.554 0.108 0.000 2.887 108 T HA 0.526 4.876 4.350 0.000 0.000 0.288 108 T C -0.489 174.260 174.700 0.082 0.000 1.021 108 T CA -1.014 61.137 62.100 0.084 0.000 1.000 108 T CB 2.215 71.144 68.868 0.103 0.000 1.034 108 T HN 0.499 nan 8.240 nan 0.000 0.467 109 R N 1.159 121.701 120.500 0.069 0.000 2.502 109 R HA 0.677 5.017 4.340 0.000 0.000 0.298 109 R C -1.694 174.648 176.300 0.071 0.000 1.018 109 R CA -0.562 55.581 56.100 0.073 0.000 0.899 109 R CB 1.462 31.797 30.300 0.058 0.000 1.181 109 R HN 1.014 nan 8.270 nan 0.000 0.444 110 A N 3.689 126.567 122.820 0.096 0.000 2.498 110 A HA 0.571 4.891 4.320 0.000 0.000 0.298 110 A C -1.266 176.372 177.584 0.090 0.000 1.075 110 A CA -0.784 51.306 52.037 0.089 0.000 0.714 110 A CB 1.806 20.873 19.000 0.111 0.000 1.299 110 A HN 0.741 nan 8.150 nan 0.000 0.407 111 E N 0.667 120.894 120.200 0.044 0.000 2.176 111 E HA 0.511 4.861 4.350 0.000 0.000 0.267 111 E C -1.426 175.134 176.600 -0.067 0.000 0.893 111 E CA -0.746 55.656 56.400 0.002 0.000 0.761 111 E CB 2.296 31.998 29.700 0.005 0.000 1.133 111 E HN 0.307 nan 8.360 nan 0.000 0.409 112 V N 4.332 124.112 119.914 -0.223 0.000 2.350 112 V HA 0.396 4.516 4.120 0.000 0.000 0.285 112 V C -0.108 175.778 176.094 -0.347 0.000 1.014 112 V CA -0.495 61.606 62.300 -0.332 0.000 0.831 112 V CB 0.663 32.127 31.823 -0.598 0.000 1.000 112 V HN 0.697 nan 8.190 nan 0.000 0.433 113 K N 3.216 123.504 120.400 -0.187 0.000 2.617 113 K HA 0.604 4.924 4.320 0.000 0.000 0.293 113 K C -1.630 174.912 176.600 -0.098 0.000 1.034 113 K CA -0.964 55.268 56.287 -0.091 0.000 0.884 113 K CB 1.457 33.941 32.500 -0.026 0.000 1.541 113 K HN 0.167 nan 8.250 nan 0.000 0.409 114 F N 1.426 121.351 119.950 -0.042 0.000 2.410 114 F HA 0.265 4.792 4.527 -0.000 0.000 0.348 114 F C 0.034 175.816 175.800 -0.029 0.000 1.106 114 F CA 0.044 58.020 58.000 -0.039 0.000 1.163 114 F CB 1.503 40.464 39.000 -0.065 0.000 1.129 114 F HN 0.426 nan 8.300 nan 0.000 0.516 115 E N 3.004 123.279 120.200 0.124 0.000 2.916 115 E HA 0.435 4.785 4.350 0.000 0.000 0.217 115 E C 0.530 177.185 176.600 0.091 0.000 1.100 115 E CA -0.189 56.257 56.400 0.078 0.000 0.891 115 E CB 0.850 30.566 29.700 0.027 0.000 1.311 115 E HN 0.913 nan 8.360 nan 0.000 0.421 116 G N 2.664 111.532 108.800 0.113 0.000 2.848 116 G HA2 -0.264 3.696 3.960 0.000 0.000 0.246 116 G HA3 -0.264 3.696 3.960 0.000 0.000 0.246 116 G C 0.222 175.212 174.900 0.149 0.000 1.374 116 G CA -0.037 45.116 45.100 0.089 0.000 0.982 116 G HN 0.463 nan 8.290 nan 0.000 0.563 117 D N 1.640 122.126 120.400 0.143 0.000 2.431 117 D HA 0.330 4.970 4.640 0.000 0.000 0.213 117 D C 1.018 177.467 176.300 0.249 0.000 1.130 117 D CA 1.165 55.278 54.000 0.188 0.000 0.834 117 D CB 0.525 41.373 40.800 0.081 0.000 0.985 117 D HN 0.745 nan 8.370 nan 0.000 0.504 118 T N -1.043 113.609 114.554 0.163 0.000 2.797 118 T HA 0.513 4.863 4.350 0.000 0.000 0.279 118 T C -0.160 174.402 174.700 -0.231 0.000 0.991 118 T CA -0.916 61.185 62.100 0.001 0.000 0.979 118 T CB 2.146 71.010 68.868 -0.006 0.000 0.943 118 T HN -0.110 nan 8.240 nan 0.000 0.444 119 L N 4.303 125.260 121.223 -0.444 0.000 2.313 119 L HA 0.593 4.933 4.340 0.000 0.000 0.282 119 L C -0.779 175.959 176.870 -0.220 0.000 1.092 119 L CA -0.132 54.329 54.840 -0.631 0.000 0.831 119 L CB 0.505 42.305 42.059 -0.433 0.000 1.159 119 L HN 0.654 nan 8.230 nan 0.000 0.442 120 V N 4.776 124.579 119.914 -0.186 0.000 2.459 120 V HA 0.452 4.572 4.120 0.000 0.000 0.295 120 V C -0.366 175.700 176.094 -0.046 0.000 1.029 120 V CA -0.733 61.524 62.300 -0.072 0.000 0.874 120 V CB 1.678 33.473 31.823 -0.047 0.000 0.985 120 V HN 0.810 nan 8.190 nan 0.000 0.438 121 N N 4.064 122.770 118.700 0.010 0.000 2.564 121 N HA 0.364 5.104 4.740 0.000 0.000 0.248 121 N C -0.619 174.920 175.510 0.050 0.000 0.986 121 N CA -0.499 52.573 53.050 0.037 0.000 0.921 121 N CB 0.893 39.436 38.487 0.092 0.000 1.136 121 N HN 0.590 nan 8.380 nan 0.000 0.509 122 R N 3.275 123.793 120.500 0.030 0.000 2.229 122 R HA 0.502 4.842 4.340 0.000 0.000 0.332 122 R C -0.522 175.798 176.300 0.034 0.000 0.989 122 R CA -0.601 55.517 56.100 0.030 0.000 0.842 122 R CB 0.856 31.165 30.300 0.016 0.000 1.119 122 R HN 0.478 nan 8.270 nan 0.000 0.456 123 I N 0.887 121.476 120.570 0.031 0.000 2.603 123 I HA 0.301 4.471 4.170 0.000 0.000 0.300 123 I C -0.152 175.955 176.117 -0.017 0.000 1.017 123 I CA -0.630 60.684 61.300 0.023 0.000 1.098 123 I CB 2.072 40.093 38.000 0.036 0.000 1.279 123 I HN 0.492 nan 8.210 nan 0.000 0.437 124 E N 5.933 126.123 120.200 -0.017 0.000 2.199 124 E HA 0.665 5.015 4.350 0.000 0.000 0.265 124 E C -1.894 174.676 176.600 -0.050 0.000 0.882 124 E CA -0.695 55.676 56.400 -0.048 0.000 0.759 124 E CB 2.032 31.719 29.700 -0.023 0.000 1.148 124 E HN 0.661 nan 8.360 nan 0.000 0.412 125 L N 3.927 125.085 121.223 -0.107 0.000 2.408 125 L HA 0.627 4.967 4.340 0.000 0.000 0.268 125 L C -1.632 175.178 176.870 -0.099 0.000 0.986 125 L CA -0.746 54.033 54.840 -0.102 0.000 0.820 125 L CB 1.655 43.615 42.059 -0.165 0.000 1.303 125 L HN 0.405 nan 8.230 nan 0.000 0.411 126 K N 2.908 123.297 120.400 -0.018 0.000 2.507 126 K HA 0.733 5.053 4.320 0.000 0.000 0.252 126 K C -0.863 175.833 176.600 0.160 0.000 0.943 126 K CA -0.299 56.013 56.287 0.042 0.000 0.808 126 K CB 2.066 34.598 32.500 0.054 0.000 1.142 126 K HN 0.663 nan 8.250 nan 0.000 0.426 127 G N 4.690 113.626 108.800 0.226 0.000 2.470 127 G HA2 0.690 4.650 3.960 0.000 0.000 0.320 127 G HA3 0.690 4.650 3.960 0.000 0.000 0.320 127 G C -0.773 174.432 174.900 0.508 0.000 1.245 127 G CA -0.766 44.664 45.100 0.551 0.000 0.935 127 G HN 0.714 nan 8.290 nan 0.000 0.476 128 I N -1.510 119.340 120.570 0.466 0.000 3.174 128 I HA 0.611 4.781 4.170 0.000 0.000 0.313 128 I C -0.549 175.580 176.117 0.019 0.000 1.155 128 I CA -1.114 60.333 61.300 0.245 0.000 0.977 128 I CB 2.543 40.615 38.000 0.120 0.000 1.248 128 I HN 0.437 nan 8.210 nan 0.000 0.453 129 D N 1.020 121.439 120.400 0.032 0.000 2.751 129 D HA -0.216 4.424 4.640 0.000 0.000 0.233 129 D C -0.661 175.556 176.300 -0.140 0.000 1.149 129 D CA 1.183 55.150 54.000 -0.055 0.000 0.682 129 D CB -1.239 39.498 40.800 -0.105 0.000 1.068 129 D HN 0.367 nan 8.370 nan 0.000 0.429 130 F N 0.718 120.690 119.950 0.036 0.000 2.375 130 F HA 0.222 4.749 4.527 0.000 0.000 0.333 130 F C 1.638 177.441 175.800 0.004 0.000 1.104 130 F CA -0.254 57.749 58.000 0.006 0.000 1.149 130 F CB 0.790 39.788 39.000 -0.004 0.000 1.190 130 F HN -0.388 nan 8.300 nan 0.000 0.533 131 K N 2.115 122.619 120.400 0.174 0.000 2.276 131 K HA 0.029 4.349 4.320 0.000 0.000 0.283 131 K C 1.046 177.704 176.600 0.098 0.000 1.044 131 K CA -0.208 56.139 56.287 0.099 0.000 0.944 131 K CB 0.967 33.502 32.500 0.059 0.000 1.012 131 K HN 0.714 nan 8.250 nan 0.000 0.472 132 E N 1.961 122.207 120.200 0.078 0.000 2.171 132 E HA -0.263 4.087 4.350 0.000 0.000 0.197 132 E C 0.065 176.689 176.600 0.039 0.000 0.997 132 E CA 1.569 58.007 56.400 0.062 0.000 0.810 132 E CB 0.214 29.946 29.700 0.054 0.000 0.738 132 E HN 0.539 nan 8.360 nan 0.000 0.467 133 D N -0.587 119.834 120.400 0.035 0.000 2.804 133 D HA 0.232 4.872 4.640 0.000 0.000 0.308 133 D C -0.213 176.101 176.300 0.022 0.000 1.371 133 D CA 0.052 54.066 54.000 0.024 0.000 0.823 133 D CB 0.567 41.379 40.800 0.020 0.000 1.126 133 D HN 0.234 nan 8.370 nan 0.000 0.467 134 G N -0.581 108.235 108.800 0.026 0.000 2.563 134 G HA2 0.046 4.006 3.960 0.000 0.000 0.283 134 G HA3 0.046 4.006 3.960 0.000 0.000 0.283 134 G C 0.901 175.797 174.900 -0.006 0.000 1.309 134 G CA -0.573 44.540 45.100 0.022 0.000 1.022 134 G HN 0.239 nan 8.290 nan 0.000 0.501 135 N N -1.013 117.679 118.700 -0.013 0.000 2.205 135 N HA -0.146 4.594 4.740 0.000 0.000 0.186 135 N C 1.984 177.413 175.510 -0.134 0.000 1.015 135 N CA 0.773 53.798 53.050 -0.042 0.000 0.862 135 N CB -0.099 38.380 38.487 -0.013 0.000 0.986 135 N HN 0.370 nan 8.380 nan 0.000 0.429 136 I N 0.878 121.329 120.570 -0.198 0.000 2.130 136 I HA -0.172 3.998 4.170 0.000 0.000 0.234 136 I C 2.028 177.905 176.117 -0.400 0.000 1.067 136 I CA 1.029 62.092 61.300 -0.396 0.000 1.339 136 I CB -0.516 37.140 38.000 -0.573 0.000 1.073 136 I HN 0.065 nan 8.210 nan 0.000 0.405 137 L N 0.293 121.370 121.223 -0.243 0.000 2.201 137 L HA -0.081 4.259 4.340 0.000 0.000 0.212 137 L C 2.204 179.095 176.870 0.035 0.000 1.105 137 L CA 1.191 55.953 54.840 -0.130 0.000 0.775 137 L CB -0.985 41.041 42.059 -0.056 0.000 0.913 137 L HN 0.441 nan 8.230 nan 0.000 0.440 138 G N -2.582 106.222 108.800 0.007 0.000 2.985 138 G HA2 -0.094 3.866 3.960 0.000 0.000 0.209 138 G HA3 -0.094 3.866 3.960 0.000 0.000 0.209 138 G C 0.078 175.048 174.900 0.117 0.000 1.165 138 G CA -0.291 44.842 45.100 0.055 0.000 0.776 138 G HN 0.528 nan 8.290 nan 0.000 0.541 139 H N -0.615 118.395 119.070 -0.100 0.000 2.592 139 H HA -0.139 4.417 4.556 -0.000 0.000 0.323 139 H C 1.216 176.518 175.328 -0.044 0.000 1.117 139 H CA 1.058 57.055 56.048 -0.086 0.000 1.120 139 H CB -1.197 28.512 29.762 -0.088 0.000 1.561 139 H HN 0.445 nan 8.280 nan 0.000 0.409 140 K N 0.054 120.460 120.400 0.010 0.000 2.372 140 K HA 0.169 4.489 4.320 0.000 0.000 0.200 140 K C 0.070 176.684 176.600 0.023 0.000 1.022 140 K CA -0.215 56.087 56.287 0.024 0.000 1.125 140 K CB 0.821 33.331 32.500 0.016 0.000 0.855 140 K HN 0.076 nan 8.250 nan 0.000 0.524 141 L N 1.966 123.190 121.223 0.002 0.000 2.371 141 L HA 0.101 4.441 4.340 0.000 0.000 0.272 141 L C 0.489 177.409 176.870 0.083 0.000 1.124 141 L CA 0.131 54.985 54.840 0.024 0.000 0.816 141 L CB 0.779 42.813 42.059 -0.043 0.000 1.129 141 L HN 0.046 nan 8.230 nan 0.000 0.448 142 E N 0.941 121.203 120.200 0.103 0.000 2.371 142 E HA -0.005 4.345 4.350 0.000 0.000 0.257 142 E C -1.141 175.580 176.600 0.203 0.000 1.134 142 E CA -0.360 56.123 56.400 0.138 0.000 0.919 142 E CB 0.602 30.369 29.700 0.112 0.000 1.025 142 E HN 0.383 nan 8.360 nan 0.000 0.438 143 Y N 3.790 124.142 120.300 0.086 0.000 2.724 143 Y HA 0.147 4.697 4.550 -0.000 0.000 0.332 143 Y C -0.467 175.499 175.900 0.110 0.000 1.276 143 Y CA -0.111 58.049 58.100 0.101 0.000 1.597 143 Y CB -0.742 37.758 38.460 0.067 0.000 1.584 143 Y HN 0.463 nan 8.280 nan 0.000 0.478 144 N N 1.038 119.732 118.700 -0.011 0.000 3.179 144 N HA 0.329 5.069 4.740 0.000 0.000 0.250 144 N C -2.302 173.307 175.510 0.165 0.000 1.507 144 N CA -0.968 52.090 53.050 0.013 0.000 0.883 144 N CB 1.592 40.119 38.487 0.066 0.000 1.435 144 N HN 0.180 nan 8.380 nan 0.000 0.532 145 Y N -0.502 119.802 120.300 0.008 0.000 2.597 145 Y HA 0.475 5.025 4.550 0.000 0.000 0.340 145 Y C -1.240 174.707 175.900 0.079 0.000 1.097 145 Y CA -0.578 57.571 58.100 0.082 0.000 1.037 145 Y CB 2.094 40.591 38.460 0.062 0.000 1.305 145 Y HN 0.605 nan 8.280 nan 0.000 0.463 146 N N 0.088 118.776 118.700 -0.020 0.000 2.619 146 N HA 0.445 5.185 4.740 0.000 0.000 0.294 146 N C -1.388 174.074 175.510 -0.079 0.000 1.279 146 N CA -0.720 52.284 53.050 -0.077 0.000 0.867 146 N CB 1.807 40.144 38.487 -0.250 0.000 1.329 146 N HN 0.438 nan 8.380 nan 0.000 0.557 147 S N -0.175 115.376 115.700 -0.249 0.000 2.562 147 S HA 0.421 4.891 4.470 0.000 0.000 0.275 147 S C -0.858 173.453 174.600 -0.482 0.000 1.281 147 S CA -0.311 57.787 58.200 -0.169 0.000 1.045 147 S CB 0.203 63.349 63.200 -0.091 0.000 0.962 147 S HN 0.439 nan 8.310 nan 0.000 0.503 148 H N 0.430 119.486 119.070 -0.023 0.000 3.012 148 H HA 0.391 4.947 4.556 -0.000 0.000 0.367 148 H C -0.920 174.329 175.328 -0.131 0.000 1.211 148 H CA -0.724 55.287 56.048 -0.062 0.000 1.139 148 H CB 1.081 30.817 29.762 -0.042 0.000 1.838 148 H HN 0.550 nan 8.280 nan 0.000 0.550 149 N N 0.562 119.225 118.700 -0.060 0.000 2.421 149 N HA 0.426 5.166 4.740 0.000 0.000 0.285 149 N C -1.177 174.093 175.510 -0.401 0.000 1.027 149 N CA -0.649 52.215 53.050 -0.311 0.000 0.918 149 N CB 1.994 40.076 38.487 -0.675 0.000 1.152 149 N HN 0.108 nan 8.380 nan 0.000 0.485 150 V N 3.505 123.142 119.914 -0.462 0.000 2.304 150 V HA 0.177 4.297 4.120 0.000 0.000 0.269 150 V C -0.746 175.149 176.094 -0.331 0.000 1.036 150 V CA -0.641 61.354 62.300 -0.508 0.000 0.840 150 V CB -0.682 30.736 31.823 -0.674 0.000 1.036 150 V HN 0.587 nan 8.190 nan 0.000 0.466 151 Y N 5.087 125.397 120.300 0.017 0.000 2.480 151 Y HA 0.449 4.999 4.550 0.000 0.000 0.341 151 Y C 0.460 176.375 175.900 0.024 0.000 1.031 151 Y CA -0.080 58.045 58.100 0.041 0.000 1.295 151 Y CB 0.507 38.999 38.460 0.054 0.000 1.162 151 Y HN 0.462 nan 8.280 nan 0.000 0.523 152 I N 3.627 124.215 120.570 0.030 0.000 2.493 152 I HA 0.475 4.645 4.170 0.000 0.000 0.298 152 I C -0.258 175.909 176.117 0.083 0.000 0.998 152 I CA -0.611 60.694 61.300 0.009 0.000 1.137 152 I CB 1.990 39.920 38.000 -0.118 0.000 1.310 152 I HN 0.580 nan 8.210 nan 0.000 0.445 153 T N 1.936 116.534 114.554 0.073 0.000 2.909 153 T HA 0.767 5.117 4.350 0.000 0.000 0.299 153 T C -0.403 174.303 174.700 0.010 0.000 1.073 153 T CA -0.890 61.255 62.100 0.074 0.000 0.999 153 T CB 1.790 70.704 68.868 0.077 0.000 1.098 153 T HN 0.641 nan 8.240 nan 0.000 0.477 154 A N 1.187 124.016 122.820 0.014 0.000 2.386 154 A HA 0.560 4.880 4.320 0.000 0.000 0.248 154 A C 0.088 177.644 177.584 -0.046 0.000 1.082 154 A CA -0.316 51.696 52.037 -0.041 0.000 0.789 154 A CB 0.052 19.049 19.000 -0.007 0.000 1.025 154 A HN 0.874 nan 8.150 nan 0.000 0.490 155 D N 0.763 121.111 120.400 -0.087 0.000 2.552 155 D HA 0.222 4.862 4.640 0.000 0.000 0.285 155 D C 0.878 177.147 176.300 -0.052 0.000 1.206 155 D CA -0.284 53.680 54.000 -0.060 0.000 0.826 155 D CB 0.171 40.922 40.800 -0.081 0.000 1.179 155 D HN 0.553 nan 8.370 nan 0.000 0.508 156 K N 0.220 120.602 120.400 -0.029 0.000 2.052 156 K HA -0.262 4.058 4.320 0.000 0.000 0.215 156 K C 1.725 178.320 176.600 -0.009 0.000 1.053 156 K CA 1.584 57.861 56.287 -0.016 0.000 0.934 156 K CB 0.187 32.685 32.500 -0.004 0.000 0.717 156 K HN 0.434 nan 8.250 nan 0.000 0.450 157 Q N 0.618 120.416 119.800 -0.003 0.000 2.045 157 Q HA -0.202 4.138 4.340 0.000 0.000 0.206 157 Q C 1.802 177.804 176.000 0.004 0.000 0.991 157 Q CA 1.652 57.457 55.803 0.004 0.000 0.851 157 Q CB -0.076 28.667 28.738 0.008 0.000 0.911 157 Q HN 0.079 nan 8.270 nan 0.000 0.418 158 K N 0.609 121.008 120.400 -0.003 0.000 2.487 158 K HA -0.029 4.291 4.320 0.000 0.000 0.192 158 K C 0.101 176.699 176.600 -0.004 0.000 1.027 158 K CA 0.382 56.668 56.287 -0.001 0.000 1.054 158 K CB -0.092 32.402 32.500 -0.010 0.000 0.824 158 K HN 0.223 nan 8.250 nan 0.000 0.510 159 N N -1.029 117.665 118.700 -0.010 0.000 2.735 159 N HA -0.195 4.545 4.740 0.000 0.000 0.248 159 N C -0.190 175.317 175.510 -0.006 0.000 1.083 159 N CA 1.093 54.148 53.050 0.007 0.000 0.703 159 N CB -1.105 37.406 38.487 0.040 0.000 1.005 159 N HN 0.339 nan 8.380 nan 0.000 0.550 160 G N -1.010 107.709 108.800 -0.136 0.000 3.039 160 G HA2 0.720 4.680 3.960 0.000 0.000 0.202 160 G HA3 0.720 4.680 3.960 0.000 0.000 0.202 160 G C -0.507 174.044 174.900 -0.583 0.000 1.151 160 G CA -0.285 44.555 45.100 -0.433 0.000 0.836 160 G HN 0.747 nan 8.290 nan 0.000 0.598 161 I N -2.985 117.153 120.570 -0.720 0.000 3.191 161 I HA 0.816 4.986 4.170 0.000 0.000 0.313 161 I C -1.347 174.588 176.117 -0.304 0.000 1.193 161 I CA -1.180 59.818 61.300 -0.503 0.000 0.968 161 I CB 2.576 40.173 38.000 -0.673 0.000 1.262 161 I HN 0.313 nan 8.210 nan 0.000 0.456 162 K N 1.471 121.769 120.400 -0.170 0.000 2.395 162 K HA 0.905 5.225 4.320 0.000 0.000 0.247 162 K C -1.369 175.223 176.600 -0.013 0.000 0.973 162 K CA -1.044 55.184 56.287 -0.099 0.000 0.828 162 K CB 2.501 35.000 32.500 -0.002 0.000 1.272 162 K HN 0.879 nan 8.250 nan 0.000 0.439 163 A N 1.842 124.677 122.820 0.026 0.000 2.547 163 A HA 0.556 4.876 4.320 0.000 0.000 0.297 163 A C -1.634 176.115 177.584 0.276 0.000 1.056 163 A CA -0.892 51.257 52.037 0.187 0.000 0.688 163 A CB 1.237 20.390 19.000 0.255 0.000 1.282 163 A HN 0.734 nan 8.150 nan 0.000 0.400 164 N N 0.901 119.841 118.700 0.401 0.000 2.336 164 N HA 0.800 5.540 4.740 0.000 0.000 0.290 164 N C -1.528 174.304 175.510 0.537 0.000 1.058 164 N CA -0.064 53.197 53.050 0.352 0.000 0.865 164 N CB 2.471 41.104 38.487 0.243 0.000 1.581 164 N HN 0.776 nan 8.380 nan 0.000 0.480 165 F N -1.382 118.644 119.950 0.127 0.000 2.769 165 F HA 0.477 5.005 4.527 0.000 0.000 0.313 165 F C -1.692 174.129 175.800 0.034 0.000 1.146 165 F CA -1.116 56.933 58.000 0.082 0.000 0.934 165 F CB 1.109 40.121 39.000 0.019 0.000 1.283 165 F HN 0.057 nan 8.300 nan 0.000 0.443 166 K N 2.593 123.056 120.400 0.105 0.000 2.413 166 K HA 0.596 4.916 4.320 0.000 0.000 0.257 166 K C -1.255 175.328 176.600 -0.027 0.000 0.946 166 K CA -0.816 55.464 56.287 -0.013 0.000 0.823 166 K CB 2.080 34.587 32.500 0.012 0.000 1.109 166 K HN 0.469 nan 8.250 nan 0.000 0.427 167 I N 3.298 123.734 120.570 -0.224 0.000 2.428 167 I HA 0.202 4.372 4.170 0.000 0.000 0.289 167 I C 0.365 176.296 176.117 -0.311 0.000 1.019 167 I CA -0.403 60.586 61.300 -0.519 0.000 1.351 167 I CB 1.022 38.626 38.000 -0.659 0.000 1.412 167 I HN 0.451 nan 8.210 nan 0.000 0.513 168 R N 5.744 126.216 120.500 -0.046 0.000 2.215 168 R HA 0.337 4.677 4.340 0.000 0.000 0.337 168 R C -0.751 175.451 176.300 -0.164 0.000 1.010 168 R CA -0.501 55.572 56.100 -0.046 0.000 0.871 168 R CB 0.445 30.766 30.300 0.035 0.000 1.134 168 R HN 0.542 nan 8.270 nan 0.000 0.477 169 H N 1.815 120.889 119.070 0.006 0.000 2.641 169 H HA 0.171 4.727 4.556 -0.000 0.000 0.295 169 H C -0.319 175.023 175.328 0.023 0.000 1.070 169 H CA -0.857 55.193 56.048 0.004 0.000 1.257 169 H CB 0.723 30.533 29.762 0.080 0.000 1.393 169 H HN 0.315 nan 8.280 nan 0.000 0.464 170 N N 3.279 122.056 118.700 0.127 0.000 2.483 170 N HA 0.009 4.749 4.740 0.000 0.000 0.264 170 N C -0.207 175.357 175.510 0.091 0.000 1.197 170 N CA 0.063 53.164 53.050 0.085 0.000 0.927 170 N CB 0.589 39.112 38.487 0.061 0.000 1.065 170 N HN 0.453 nan 8.380 nan 0.000 0.461 171 I N 1.541 122.154 120.570 0.072 0.000 2.488 171 I HA 0.060 4.230 4.170 0.000 0.000 0.299 171 I C 1.857 178.005 176.117 0.052 0.000 0.984 171 I CA -0.547 60.789 61.300 0.060 0.000 1.250 171 I CB 1.122 39.153 38.000 0.052 0.000 1.389 171 I HN 0.655 nan 8.210 nan 0.000 0.488 172 E N 2.407 122.637 120.200 0.050 0.000 2.396 172 E HA -0.232 4.118 4.350 0.000 0.000 0.200 172 E C 0.127 176.749 176.600 0.037 0.000 1.023 172 E CA 1.176 57.604 56.400 0.046 0.000 0.857 172 E CB -0.133 29.594 29.700 0.045 0.000 0.775 172 E HN 0.692 nan 8.360 nan 0.000 0.525 173 D N -0.628 119.792 120.400 0.033 0.000 2.368 173 D HA 0.143 4.783 4.640 0.000 0.000 0.218 173 D C 1.256 177.571 176.300 0.026 0.000 1.112 173 D CA 0.242 54.258 54.000 0.027 0.000 0.834 173 D CB 0.497 41.311 40.800 0.024 0.000 0.953 173 D HN 0.274 nan 8.370 nan 0.000 0.505 174 G N 0.207 109.025 108.800 0.029 0.000 2.195 174 G HA2 -0.303 3.657 3.960 0.000 0.000 0.246 174 G HA3 -0.303 3.657 3.960 0.000 0.000 0.246 174 G C 0.560 175.476 174.900 0.026 0.000 0.984 174 G CA 0.440 45.555 45.100 0.026 0.000 0.633 174 G HN 0.806 nan 8.290 nan 0.000 0.525 175 S N -1.046 114.671 115.700 0.029 0.000 2.661 175 S HA 0.768 5.238 4.470 0.000 0.000 0.265 175 S C -0.047 174.576 174.600 0.040 0.000 1.225 175 S CA -0.024 58.194 58.200 0.031 0.000 0.986 175 S CB 2.385 65.604 63.200 0.031 0.000 1.008 175 S HN 1.143 nan 8.310 nan 0.000 0.565 176 V N 1.574 121.514 119.914 0.042 0.000 2.623 176 V HA 0.456 4.576 4.120 0.000 0.000 0.304 176 V C -0.862 175.275 176.094 0.071 0.000 1.054 176 V CA -0.615 61.718 62.300 0.055 0.000 0.882 176 V CB 1.601 33.445 31.823 0.035 0.000 1.002 176 V HN 0.949 nan 8.190 nan 0.000 0.424 177 Q N 4.421 124.289 119.800 0.113 0.000 2.303 177 Q HA 0.614 4.954 4.340 0.000 0.000 0.257 177 Q C -1.302 174.798 176.000 0.167 0.000 0.941 177 Q CA -0.076 55.820 55.803 0.155 0.000 0.931 177 Q CB 1.316 30.176 28.738 0.204 0.000 1.215 177 Q HN 0.717 nan 8.270 nan 0.000 0.437 178 L N 2.666 123.954 121.223 0.109 0.000 2.334 178 L HA 0.793 5.133 4.340 0.000 0.000 0.277 178 L C -0.318 176.560 176.870 0.014 0.000 1.075 178 L CA -1.005 53.856 54.840 0.035 0.000 0.804 178 L CB 1.480 43.542 42.059 0.004 0.000 1.174 178 L HN 0.797 nan 8.230 nan 0.000 0.438 179 A N 1.953 124.707 122.820 -0.110 0.000 2.545 179 A HA 0.276 4.596 4.320 0.000 0.000 0.300 179 A C -0.843 176.616 177.584 -0.209 0.000 1.252 179 A CA -0.610 51.221 52.037 -0.344 0.000 0.753 179 A CB 0.484 19.239 19.000 -0.408 0.000 1.144 179 A HN 0.652 nan 8.150 nan 0.000 0.457 180 D N 1.490 121.740 120.400 -0.251 0.000 2.383 180 D HA 0.246 4.886 4.640 0.000 0.000 0.252 180 D C -0.690 175.435 176.300 -0.290 0.000 1.166 180 D CA 0.736 54.627 54.000 -0.182 0.000 0.879 180 D CB 0.422 41.132 40.800 -0.151 0.000 1.164 180 D HN 0.574 nan 8.370 nan 0.000 0.462 181 H N 2.302 121.082 119.070 -0.482 0.000 2.505 181 H HA 0.260 4.816 4.556 0.000 0.000 0.338 181 H C -0.960 174.163 175.328 -0.341 0.000 1.057 181 H CA -0.582 55.115 56.048 -0.585 0.000 1.202 181 H CB 1.006 29.934 29.762 -1.390 0.000 1.466 181 H HN 0.281 nan 8.280 nan 0.000 0.499 182 Y N 2.709 122.900 120.300 -0.181 0.000 2.326 182 Y HA 0.351 4.901 4.550 0.000 0.000 0.331 182 Y C -0.806 175.100 175.900 0.009 0.000 0.962 182 Y CA -0.668 57.393 58.100 -0.065 0.000 1.167 182 Y CB 1.030 39.455 38.460 -0.057 0.000 1.148 182 Y HN 0.637 nan 8.280 nan 0.000 0.463 183 Q N 4.461 123.992 119.800 -0.448 0.000 2.301 183 Q HA 0.503 4.843 4.340 0.000 0.000 0.267 183 Q C -1.660 174.024 176.000 -0.527 0.000 1.035 183 Q CA -0.928 54.685 55.803 -0.317 0.000 0.856 183 Q CB 1.914 30.689 28.738 0.062 0.000 1.337 183 Q HN 0.824 nan 8.270 nan 0.000 0.450 184 Q N 2.298 121.918 119.800 -0.300 0.000 2.263 184 Q HA 0.395 4.735 4.340 0.000 0.000 0.262 184 Q C -1.916 174.035 176.000 -0.081 0.000 0.984 184 Q CA -0.502 55.168 55.803 -0.222 0.000 0.813 184 Q CB 1.503 30.118 28.738 -0.205 0.000 1.299 184 Q HN 0.648 nan 8.270 nan 0.000 0.428 185 N N 1.218 119.840 118.700 -0.130 0.000 2.314 185 N HA 0.610 5.350 4.740 0.000 0.000 0.294 185 N C -1.730 173.740 175.510 -0.067 0.000 1.029 185 N CA -0.276 52.735 53.050 -0.064 0.000 0.845 185 N CB 2.425 40.782 38.487 -0.215 0.000 1.321 185 N HN 0.333 nan 8.380 nan 0.000 0.481 186 T N 1.767 116.425 114.554 0.174 0.000 2.916 186 T HA 0.495 4.845 4.350 0.000 0.000 0.298 186 T C -2.810 172.098 174.700 0.347 0.000 1.031 186 T CA -1.266 60.958 62.100 0.207 0.000 0.993 186 T CB 2.050 70.990 68.868 0.120 0.000 1.045 186 T HN 0.229 nan 8.240 nan 0.000 0.454 187 P HA 0.289 nan 4.420 nan 0.000 0.269 187 P C 0.381 177.784 177.300 0.171 0.000 1.209 187 P CA -0.140 63.112 63.100 0.253 0.000 0.776 187 P CB 0.800 32.607 31.700 0.179 0.000 0.876 188 I N 0.373 121.023 120.570 0.134 0.000 2.703 188 I HA 0.055 4.225 4.170 0.000 0.000 0.259 188 I C 1.628 177.782 176.117 0.063 0.000 1.151 188 I CA 0.756 62.109 61.300 0.089 0.000 1.470 188 I CB -0.394 37.644 38.000 0.064 0.000 1.112 188 I HN 0.417 nan 8.210 nan 0.000 0.437 189 G N -0.181 108.653 108.800 0.056 0.000 2.543 189 G HA2 0.065 4.025 3.960 0.000 0.000 0.290 189 G HA3 0.065 4.025 3.960 0.000 0.000 0.290 189 G C 0.017 174.941 174.900 0.040 0.000 1.310 189 G CA -0.206 44.917 45.100 0.038 0.000 1.025 189 G HN 0.058 nan 8.290 nan 0.000 0.502 190 D N -0.577 119.839 120.400 0.028 0.000 2.367 190 D HA 0.090 4.730 4.640 0.000 0.000 0.207 190 D C 1.620 177.932 176.300 0.020 0.000 1.034 190 D CA 0.195 54.211 54.000 0.025 0.000 0.861 190 D CB 0.276 41.087 40.800 0.019 0.000 0.943 190 D HN 0.417 nan 8.370 nan 0.000 0.515 191 G N 2.517 111.325 108.800 0.014 0.000 2.432 191 G HA2 0.233 4.193 3.960 0.000 0.000 0.239 191 G HA3 0.233 4.193 3.960 0.000 0.000 0.239 191 G C -2.208 172.696 174.900 0.007 0.000 1.291 191 G CA -0.617 44.485 45.100 0.005 0.000 0.863 191 G HN -0.037 nan 8.290 nan 0.000 0.560 192 P HA 0.248 nan 4.420 nan 0.000 0.268 192 P C 0.218 177.513 177.300 -0.008 0.000 1.204 192 P CA -0.250 62.851 63.100 0.002 0.000 0.768 192 P CB 1.099 32.795 31.700 -0.007 0.000 0.842 193 V N 1.048 120.967 119.914 0.009 0.000 3.234 193 V HA 0.565 4.685 4.120 0.000 0.000 0.317 193 V C -0.247 175.854 176.094 0.011 0.000 1.147 193 V CA -1.247 61.048 62.300 -0.007 0.000 1.037 193 V CB 1.246 33.089 31.823 0.032 0.000 1.148 193 V HN 0.228 nan 8.190 nan 0.000 0.455 194 L N 1.544 122.766 121.223 -0.002 0.000 2.289 194 L HA 0.496 4.836 4.340 0.000 0.000 0.285 194 L C -0.545 176.352 176.870 0.044 0.000 1.049 194 L CA -0.410 54.416 54.840 -0.024 0.000 0.804 194 L CB 1.394 43.390 42.059 -0.106 0.000 1.195 194 L HN 0.473 nan 8.230 nan 0.000 0.428 195 L N 5.427 126.647 121.223 -0.005 0.000 2.264 195 L HA 0.376 4.716 4.340 0.000 0.000 0.287 195 L C -1.886 174.984 176.870 0.001 0.000 1.039 195 L CA -1.784 53.053 54.840 -0.006 0.000 0.829 195 L CB 1.009 43.061 42.059 -0.011 0.000 1.211 195 L HN 0.362 nan 8.230 nan 0.000 0.427 196 P HA 0.135 nan 4.420 nan 0.000 0.274 196 P C -0.872 176.587 177.300 0.266 0.000 1.264 196 P CA -0.335 62.884 63.100 0.198 0.000 0.795 196 P CB 0.894 32.742 31.700 0.246 0.000 1.064 197 D N -0.525 120.122 120.400 0.412 0.000 2.228 197 D HA 0.215 4.855 4.640 0.000 0.000 0.247 197 D C -0.271 176.139 176.300 0.183 0.000 0.995 197 D CA -0.437 53.678 54.000 0.191 0.000 0.903 197 D CB 0.291 41.138 40.800 0.077 0.000 1.205 197 D HN 0.148 nan 8.370 nan 0.000 0.459 198 N N 2.185 120.981 118.700 0.160 0.000 2.374 198 N HA 0.031 4.771 4.740 0.000 0.000 0.269 198 N C -0.102 175.556 175.510 0.247 0.000 1.310 198 N CA 0.730 53.901 53.050 0.202 0.000 0.877 198 N CB -0.023 38.552 38.487 0.146 0.000 1.096 198 N HN 0.418 nan 8.380 nan 0.000 0.484 199 H N -0.062 119.073 119.070 0.108 0.000 2.905 199 H HA 0.433 4.989 4.556 -0.000 0.000 0.280 199 H C -1.333 174.069 175.328 0.122 0.000 1.445 199 H CA -0.885 55.200 56.048 0.061 0.000 1.165 199 H CB 0.607 30.308 29.762 -0.102 0.000 1.857 199 H HN 0.426 nan 8.280 nan 0.000 0.567 200 Y N -0.560 119.541 120.300 -0.333 0.000 2.655 200 Y HA 0.667 5.217 4.550 0.000 0.000 0.336 200 Y C -1.824 173.835 175.900 -0.401 0.000 1.154 200 Y CA -1.523 56.271 58.100 -0.511 0.000 1.055 200 Y CB 1.405 39.432 38.460 -0.722 0.000 1.295 200 Y HN 0.512 nan 8.280 nan 0.000 0.465 201 L N 2.794 123.898 121.223 -0.199 0.000 2.276 201 L HA 0.439 4.779 4.340 0.000 0.000 0.286 201 L C 0.037 176.873 176.870 -0.057 0.000 1.024 201 L CA -0.847 53.874 54.840 -0.199 0.000 0.826 201 L CB 1.741 43.676 42.059 -0.206 0.000 1.211 201 L HN 0.797 nan 8.230 nan 0.000 0.422 202 S N 2.534 118.223 115.700 -0.018 0.000 2.422 202 S HA 0.358 4.828 4.470 0.000 0.000 0.283 202 S C 0.084 174.691 174.600 0.011 0.000 1.163 202 S CA -0.464 57.775 58.200 0.064 0.000 1.054 202 S CB 0.174 63.432 63.200 0.097 0.000 0.967 202 S HN 0.692 nan 8.310 nan 0.000 0.499 203 T N 2.995 117.556 114.554 0.012 0.000 2.887 203 T HA 0.645 4.995 4.350 0.000 0.000 0.288 203 T C -1.021 173.739 174.700 0.100 0.000 1.021 203 T CA -0.814 61.310 62.100 0.040 0.000 1.000 203 T CB 1.495 70.354 68.868 -0.014 0.000 1.034 203 T HN 0.637 nan 8.240 nan 0.000 0.467 204 Q N 1.263 121.142 119.800 0.132 0.000 2.359 204 Q HA 0.663 5.003 4.340 0.000 0.000 0.274 204 Q C -1.340 174.737 176.000 0.128 0.000 1.074 204 Q CA -1.026 54.874 55.803 0.162 0.000 0.810 204 Q CB 2.766 31.620 28.738 0.194 0.000 1.342 204 Q HN 0.775 nan 8.270 nan 0.000 0.427 205 S N 0.705 116.494 115.700 0.149 0.000 2.536 205 S HA 0.853 5.323 4.470 0.000 0.000 0.287 205 S C -1.354 173.279 174.600 0.055 0.000 1.101 205 S CA -0.825 57.392 58.200 0.028 0.000 0.950 205 S CB 1.868 64.991 63.200 -0.129 0.000 1.056 205 S HN 0.658 nan 8.310 nan 0.000 0.481 206 A N 2.972 125.775 122.820 -0.028 0.000 2.353 206 A HA 0.746 5.066 4.320 0.000 0.000 0.299 206 A C -0.987 176.549 177.584 -0.080 0.000 1.089 206 A CA -0.669 51.358 52.037 -0.017 0.000 0.736 206 A CB 0.569 19.572 19.000 0.005 0.000 1.195 206 A HN 0.767 nan 8.150 nan 0.000 0.447 207 L N 2.485 123.632 121.223 -0.127 0.000 2.309 207 L HA 0.753 5.093 4.340 0.000 0.000 0.282 207 L C 0.598 177.422 176.870 -0.077 0.000 1.036 207 L CA -0.409 54.288 54.840 -0.238 0.000 0.806 207 L CB 1.655 43.313 42.059 -0.670 0.000 1.220 207 L HN 0.891 nan 8.230 nan 0.000 0.429 208 S N 1.813 117.544 115.700 0.050 0.000 2.840 208 S HA 0.712 5.182 4.470 0.000 0.000 0.307 208 S C -1.184 173.489 174.600 0.122 0.000 1.180 208 S CA -1.064 57.219 58.200 0.139 0.000 0.846 208 S CB 2.625 65.856 63.200 0.051 0.000 1.233 208 S HN 0.435 nan 8.310 nan 0.000 0.548 209 K N 1.037 121.465 120.400 0.046 0.000 2.422 209 K HA 0.423 4.744 4.320 0.000 0.000 0.251 209 K C -1.912 174.763 176.600 0.126 0.000 0.933 209 K CA -0.446 55.828 56.287 -0.021 0.000 0.798 209 K CB 1.945 34.378 32.500 -0.112 0.000 1.238 209 K HN 0.791 nan 8.250 nan 0.000 0.428 210 D N 4.314 124.928 120.400 0.357 0.000 2.336 210 D HA 0.103 4.743 4.640 0.000 0.000 0.249 210 D C -1.251 175.109 176.300 0.099 0.000 1.213 210 D CA -2.024 52.069 54.000 0.154 0.000 0.870 210 D CB 1.173 41.996 40.800 0.038 0.000 1.076 210 D HN 0.119 nan 8.370 nan 0.000 0.483 211 P HA -0.165 nan 4.420 nan 0.000 0.218 211 P C 0.195 177.492 177.300 -0.005 0.000 1.146 211 P CA 1.143 64.257 63.100 0.023 0.000 0.813 211 P CB 0.241 31.948 31.700 0.012 0.000 0.778 212 N N -0.827 117.854 118.700 -0.031 0.000 2.336 212 N HA 0.009 4.749 4.740 0.000 0.000 0.189 212 N C 0.337 175.790 175.510 -0.096 0.000 1.113 212 N CA -0.158 52.861 53.050 -0.052 0.000 0.858 212 N CB -0.016 38.442 38.487 -0.048 0.000 0.970 212 N HN 0.106 nan 8.380 nan 0.000 0.471 213 E N 1.425 121.525 120.200 -0.166 0.000 2.115 213 E HA 0.146 4.496 4.350 0.000 0.000 0.282 213 E C 0.163 176.636 176.600 -0.213 0.000 0.987 213 E CA -0.128 56.083 56.400 -0.316 0.000 0.797 213 E CB 0.741 29.956 29.700 -0.808 0.000 1.086 213 E HN 0.016 nan 8.360 nan 0.000 0.397 214 K N 3.071 123.399 120.400 -0.120 0.000 2.262 214 K HA 0.140 4.460 4.320 0.000 0.000 0.200 214 K C 0.421 177.024 176.600 0.004 0.000 1.049 214 K CA 0.255 56.520 56.287 -0.038 0.000 0.979 214 K CB 0.258 32.742 32.500 -0.025 0.000 0.773 214 K HN 0.318 nan 8.250 nan 0.000 0.474 215 R N 1.579 122.069 120.500 -0.015 0.000 2.707 215 R HA 0.022 4.362 4.340 0.000 0.000 0.270 215 R C -0.129 176.293 176.300 0.203 0.000 1.083 215 R CA -0.421 55.719 56.100 0.067 0.000 1.182 215 R CB 0.275 30.604 30.300 0.049 0.000 1.084 215 R HN -0.037 nan 8.270 nan 0.000 0.528 216 D N 1.787 122.334 120.400 0.245 0.000 2.401 216 D HA 0.012 4.652 4.640 0.000 0.000 0.254 216 D C -0.476 176.135 176.300 0.517 0.000 1.192 216 D CA 0.631 54.850 54.000 0.365 0.000 0.885 216 D CB 0.308 41.301 40.800 0.321 0.000 1.147 216 D HN 0.532 nan 8.370 nan 0.000 0.478 217 H N 1.466 120.611 119.070 0.125 0.000 2.918 217 H HA 0.548 5.104 4.556 0.000 0.000 0.303 217 H C -1.570 173.279 175.328 -0.798 0.000 1.380 217 H CA -1.135 54.797 56.048 -0.195 0.000 1.134 217 H CB 0.980 30.688 29.762 -0.091 0.000 1.842 217 H HN 0.423 nan 8.280 nan 0.000 0.533 218 M N 2.019 121.114 119.600 -0.840 0.000 2.296 218 M HA 0.359 4.839 4.480 0.000 0.000 0.268 218 M C -2.186 174.006 176.300 -0.181 0.000 1.048 218 M CA -0.613 54.267 55.300 -0.699 0.000 0.966 218 M CB 1.830 33.815 32.600 -1.025 0.000 1.912 218 M HN 0.358 nan 8.290 nan 0.000 0.484 219 V N 5.496 125.352 119.914 -0.097 0.000 2.432 219 V HA 0.525 4.645 4.120 0.000 0.000 0.275 219 V C -0.489 175.585 176.094 -0.035 0.000 1.043 219 V CA -0.494 61.783 62.300 -0.037 0.000 0.925 219 V CB 1.384 33.199 31.823 -0.013 0.000 0.985 219 V HN 0.825 nan 8.190 nan 0.000 0.466 220 L N 5.861 127.069 121.223 -0.025 0.000 2.386 220 L HA 0.765 5.105 4.340 0.000 0.000 0.271 220 L C -1.272 175.538 176.870 -0.101 0.000 0.993 220 L CA -0.774 54.049 54.840 -0.028 0.000 0.819 220 L CB 1.907 44.040 42.059 0.122 0.000 1.294 220 L HN 0.630 nan 8.230 nan 0.000 0.414 221 L N 4.332 125.469 121.223 -0.143 0.000 2.376 221 L HA 0.595 4.935 4.340 0.000 0.000 0.275 221 L C -1.001 175.680 176.870 -0.316 0.000 0.987 221 L CA 0.140 54.830 54.840 -0.251 0.000 0.828 221 L CB 1.712 43.631 42.059 -0.235 0.000 1.249 221 L HN 0.748 nan 8.230 nan 0.000 0.409 222 E N 3.932 123.880 120.200 -0.419 0.000 2.288 222 E HA 0.573 4.923 4.350 0.000 0.000 0.268 222 E C -1.965 174.353 176.600 -0.471 0.000 0.885 222 E CA -0.643 55.565 56.400 -0.321 0.000 0.767 222 E CB 1.522 31.130 29.700 -0.154 0.000 1.220 222 E HN 0.507 nan 8.360 nan 0.000 0.427 223 F N 2.623 122.581 119.950 0.013 0.000 2.579 223 F HA 0.395 4.922 4.527 -0.000 0.000 0.325 223 F C -0.902 174.904 175.800 0.010 0.000 1.162 223 F CA -0.671 57.343 58.000 0.023 0.000 0.946 223 F CB 2.021 41.038 39.000 0.027 0.000 1.211 223 F HN 0.181 nan 8.300 nan 0.000 0.447 224 V N 2.516 122.547 119.914 0.195 0.000 2.588 224 V HA 0.709 4.829 4.120 0.000 0.000 0.304 224 V C -0.528 175.586 176.094 0.032 0.000 1.042 224 V CA -0.560 61.784 62.300 0.073 0.000 0.877 224 V CB 2.299 34.128 31.823 0.011 0.000 0.996 224 V HN 0.748 nan 8.190 nan 0.000 0.425 225 T N 3.511 118.042 114.554 -0.039 0.000 2.881 225 T HA 0.698 5.048 4.350 0.000 0.000 0.290 225 T C -0.003 174.549 174.700 -0.246 0.000 1.000 225 T CA -0.286 61.749 62.100 -0.109 0.000 0.978 225 T CB 1.790 70.618 68.868 -0.067 0.000 0.997 225 T HN 0.958 nan 8.240 nan 0.000 0.443 226 A N 2.274 124.843 122.820 -0.419 0.000 2.351 226 A HA 0.915 5.235 4.320 0.000 0.000 0.257 226 A C 0.357 177.655 177.584 -0.478 0.000 1.087 226 A CA -0.082 51.599 52.037 -0.593 0.000 0.798 226 A CB 0.126 18.379 19.000 -1.245 0.000 1.033 226 A HN 1.332 nan 8.150 nan 0.000 0.488 227 A N -0.706 121.755 122.820 -0.599 0.000 2.467 227 A HA 0.770 5.090 4.320 0.000 0.000 0.301 227 A C 0.595 177.764 177.584 -0.691 0.000 1.126 227 A CA 0.110 51.791 52.037 -0.595 0.000 0.632 227 A CB -0.156 18.468 19.000 -0.628 0.000 1.331 227 A HN 2.618 nan 8.150 nan 0.000 0.482 228 G N -1.386 107.200 108.800 -0.356 0.000 2.259 228 G HA2 -0.105 3.855 3.960 0.000 0.000 0.217 228 G HA3 -0.105 3.855 3.960 0.000 0.000 0.217 228 G C 0.058 174.992 174.900 0.058 0.000 1.001 228 G CA 0.169 45.260 45.100 -0.015 0.000 0.627 228 G HN 1.088 nan 8.290 nan 0.000 0.501 229 I N 3.304 123.879 120.570 0.009 0.000 2.312 229 I HA 0.342 4.512 4.170 0.000 0.000 0.290 229 I C 0.936 177.162 176.117 0.181 0.000 1.008 229 I CA -0.231 61.092 61.300 0.038 0.000 1.226 229 I CB 1.488 39.412 38.000 -0.127 0.000 1.371 229 I HN 0.271 nan 8.210 nan 0.000 0.468 230 T N 3.320 117.954 114.554 0.133 0.000 2.870 230 T HA 0.337 4.687 4.350 0.000 0.000 0.300 230 T C -0.240 174.556 174.700 0.159 0.000 0.989 230 T CA -0.067 62.096 62.100 0.105 0.000 1.139 230 T CB 1.017 69.923 68.868 0.062 0.000 0.920 230 T HN 0.736 nan 8.240 nan 0.000 0.537 231 H N 0.000 118.976 119.070 -0.156 0.000 2.539 231 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 231 H CA 0.000 55.921 56.048 -0.212 0.000 1.023 231 H CB 0.000 29.765 29.762 0.005 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496