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 2o8m_1_A DATA FIRST_RESID -3 DATA SEQUENCE QMGXAPITAY AQQTRGLLGC IITSLTGRDK NQVEGEVQIV STATQTFLAT DATA SEQUENCE CINGVCWTVY HGAGTRTIAS PKGPVIQMYT NVDQDLVGWP APQGSRSLTP DATA SEQUENCE CTCGSSDLYL VTRHADVIPV RRRGDSRGSL LSPRPISYLK GSAGGPLLCP DATA SEQUENCE AGHAVGLFRA AVCTRGVAKA VDFIPVENLE TTMRSG 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 -3 Q C 0.000 175.952 176.000 -0.081 0.000 1.003 -3 Q CA 0.000 55.770 55.803 -0.055 0.000 1.022 -3 Q CB 0.000 nan 28.738 nan 0.000 1.108 -2 M N -0.206 119.314 119.600 -0.134 0.000 2.461 -2 M HA 0.360 4.840 4.480 -0.000 0.000 0.255 -2 M C 0.941 177.166 176.300 -0.125 0.000 1.137 -2 M CA 1.344 56.564 55.300 -0.132 0.000 1.086 -2 M CB 1.044 33.541 32.600 -0.172 0.000 1.356 -2 M HN 0.989 nan 8.290 nan 0.000 0.487 2 P HA 0.741 nan 4.420 nan 0.000 0.287 2 P C -0.435 176.791 177.300 -0.124 0.000 1.292 2 P CA -0.688 62.344 63.100 -0.114 0.000 0.879 2 P CB 1.208 32.851 31.700 -0.094 0.000 1.214 3 I N 1.250 121.709 120.570 -0.185 0.000 2.452 3 I HA 0.214 4.384 4.170 -0.000 0.000 0.287 3 I C 0.795 176.852 176.117 -0.101 0.000 1.079 3 I CA 0.335 61.540 61.300 -0.158 0.000 1.387 3 I CB 0.562 38.430 38.000 -0.220 0.000 1.404 3 I HN 0.439 nan 8.210 nan 0.000 0.522 4 T N 2.969 117.486 114.554 -0.060 0.000 2.906 4 T HA 0.901 5.251 4.350 -0.000 0.000 0.295 4 T C -0.719 173.971 174.700 -0.017 0.000 1.061 4 T CA -0.889 61.199 62.100 -0.020 0.000 1.000 4 T CB 2.270 71.141 68.868 0.007 0.000 1.103 4 T HN 0.694 nan 8.240 nan 0.000 0.486 5 A N 1.485 124.310 122.820 0.008 0.000 2.572 5 A HA 0.841 5.161 4.320 -0.000 0.000 0.295 5 A C -1.631 175.991 177.584 0.064 0.000 1.072 5 A CA -1.139 50.881 52.037 -0.029 0.000 0.691 5 A CB 1.292 20.260 19.000 -0.053 0.000 1.291 5 A HN 1.459 nan 8.150 nan 0.000 0.404 6 Y N -0.962 119.335 120.300 -0.005 0.000 2.545 6 Y HA 0.881 5.431 4.550 -0.000 0.000 0.348 6 Y C -0.250 175.648 175.900 -0.003 0.000 1.002 6 Y CA -1.140 56.960 58.100 -0.001 0.000 1.039 6 Y CB 1.327 39.786 38.460 -0.002 0.000 1.271 6 Y HN 1.126 nan 8.280 nan 0.000 0.467 7 A N 2.618 125.580 122.820 0.236 0.000 2.356 7 A HA 0.801 5.121 4.320 -0.000 0.000 0.323 7 A C -1.214 176.486 177.584 0.193 0.000 1.119 7 A CA -0.935 51.181 52.037 0.131 0.000 0.790 7 A CB 1.563 20.602 19.000 0.066 0.000 1.273 7 A HN 0.839 nan 8.150 nan 0.000 0.452 8 Q N 0.538 120.415 119.800 0.128 0.000 2.305 8 Q HA 0.364 4.704 4.340 -0.000 0.000 0.271 8 Q C -1.153 174.874 176.000 0.044 0.000 1.046 8 Q CA -0.470 55.394 55.803 0.102 0.000 0.798 8 Q CB 2.629 31.448 28.738 0.134 0.000 1.286 8 Q HN 0.822 nan 8.270 nan 0.000 0.435 9 Q N 0.910 120.728 119.800 0.030 0.000 2.256 9 Q HA 0.270 4.610 4.340 -0.000 0.000 0.254 9 Q C 0.152 176.153 176.000 0.002 0.000 0.916 9 Q CA 0.120 55.928 55.803 0.008 0.000 0.932 9 Q CB 0.927 29.670 28.738 0.009 0.000 1.207 9 Q HN 0.834 nan 8.270 nan 0.000 0.426 10 T N 0.765 115.312 114.554 -0.012 0.000 2.975 10 T HA 0.383 4.733 4.350 -0.000 0.000 0.257 10 T C 0.432 175.118 174.700 -0.023 0.000 1.003 10 T CA -0.270 61.820 62.100 -0.016 0.000 0.932 10 T CB 0.456 69.311 68.868 -0.022 0.000 1.087 10 T HN 0.485 nan 8.240 nan 0.000 0.512 11 R N -0.026 120.458 120.500 -0.027 0.000 2.626 11 R HA 0.617 4.957 4.340 -0.000 0.000 0.274 11 R C -0.325 175.961 176.300 -0.023 0.000 1.031 11 R CA -0.740 55.343 56.100 -0.029 0.000 0.898 11 R CB 2.225 32.501 30.300 -0.041 0.000 1.222 11 R HN 0.319 nan 8.270 nan 0.000 0.455 12 G N 1.038 109.827 108.800 -0.019 0.000 2.535 12 G HA2 0.274 4.234 3.960 -0.000 0.000 0.303 12 G HA3 0.274 4.234 3.960 -0.000 0.000 0.303 12 G C 0.812 175.703 174.900 -0.015 0.000 1.237 12 G CA -0.627 44.465 45.100 -0.013 0.000 0.986 12 G HN 0.531 nan 8.290 nan 0.000 0.494 13 L N -0.735 120.483 121.223 -0.009 0.000 1.971 13 L HA -0.134 4.206 4.340 -0.000 0.000 0.215 13 L C 2.831 179.694 176.870 -0.011 0.000 1.072 13 L CA 1.128 55.963 54.840 -0.008 0.000 0.758 13 L CB -0.241 41.817 42.059 -0.001 0.000 0.889 13 L HN 0.472 nan 8.230 nan 0.000 0.433 14 L N -0.146 121.071 121.223 -0.009 0.000 2.012 14 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 14 L C 2.350 179.211 176.870 -0.015 0.000 1.073 14 L CA 2.233 57.068 54.840 -0.010 0.000 0.748 14 L CB -1.318 40.736 42.059 -0.008 0.000 0.891 14 L HN 0.265 nan 8.230 nan 0.000 0.431 15 G N -1.635 107.154 108.800 -0.018 0.000 2.422 15 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.218 15 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.218 15 G C 1.857 176.739 174.900 -0.030 0.000 1.146 15 G CA 0.970 46.056 45.100 -0.023 0.000 0.769 15 G HN 0.579 nan 8.290 nan 0.000 0.547 16 C N 0.330 119.611 119.300 -0.031 0.000 2.429 16 C HA 0.058 4.518 4.460 -0.000 0.000 0.277 16 C C 2.880 177.849 174.990 -0.034 0.000 1.262 16 C CA 0.860 59.854 59.018 -0.040 0.000 1.733 16 C CB -1.049 26.667 27.740 -0.040 0.000 2.010 16 C HN 0.464 nan 8.230 nan 0.000 0.483 17 I N 0.728 121.284 120.570 -0.023 0.000 2.179 17 I HA -0.186 3.984 4.170 -0.000 0.000 0.242 17 I C 2.393 178.498 176.117 -0.020 0.000 1.088 17 I CA 1.890 63.179 61.300 -0.018 0.000 1.357 17 I CB -0.438 37.556 38.000 -0.010 0.000 1.051 17 I HN 0.319 nan 8.210 nan 0.000 0.409 18 I N 0.313 120.870 120.570 -0.021 0.000 2.179 18 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 18 I C 2.502 178.603 176.117 -0.028 0.000 1.088 18 I CA 1.603 62.891 61.300 -0.021 0.000 1.357 18 I CB -0.587 37.401 38.000 -0.019 0.000 1.051 18 I HN 0.210 nan 8.210 nan 0.000 0.409 19 T N -0.643 113.889 114.554 -0.035 0.000 2.833 19 T HA -0.177 4.173 4.350 -0.000 0.000 0.269 19 T C 2.088 176.758 174.700 -0.051 0.000 1.054 19 T CA 1.647 63.719 62.100 -0.046 0.000 1.135 19 T CB -0.205 68.629 68.868 -0.057 0.000 0.869 19 T HN 0.306 nan 8.240 nan 0.000 0.466 20 S N 0.566 116.240 115.700 -0.045 0.000 2.368 20 S HA 0.035 4.505 4.470 -0.000 0.000 0.224 20 S C 1.962 176.544 174.600 -0.030 0.000 1.029 20 S CA 0.724 58.899 58.200 -0.041 0.000 0.988 20 S CB -0.383 62.799 63.200 -0.030 0.000 0.838 20 S HN 0.411 nan 8.310 nan 0.000 0.462 21 L N 0.967 122.176 121.223 -0.023 0.000 2.044 21 L HA -0.048 4.292 4.340 -0.000 0.000 0.205 21 L C 3.031 179.890 176.870 -0.019 0.000 1.075 21 L CA 1.803 56.633 54.840 -0.017 0.000 0.747 21 L CB -1.402 40.650 42.059 -0.013 0.000 0.903 21 L HN 0.513 nan 8.230 nan 0.000 0.435 22 T N -2.986 111.553 114.554 -0.024 0.000 2.904 22 T HA -0.009 4.341 4.350 -0.000 0.000 0.267 22 T C 1.609 176.290 174.700 -0.032 0.000 1.059 22 T CA 0.894 62.979 62.100 -0.025 0.000 1.137 22 T CB -0.179 68.673 68.868 -0.026 0.000 0.879 22 T HN 0.517 nan 8.240 nan 0.000 0.467 23 G N 1.447 110.222 108.800 -0.042 0.000 2.168 23 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.263 23 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.263 23 G C 0.152 175.015 174.900 -0.062 0.000 0.977 23 G CA 0.318 45.384 45.100 -0.056 0.000 0.659 23 G HN 0.873 nan 8.290 nan 0.000 0.533 24 R N 0.562 121.030 120.500 -0.053 0.000 2.246 24 R HA 0.503 4.843 4.340 -0.000 0.000 0.332 24 R C -1.511 174.755 176.300 -0.056 0.000 0.974 24 R CA -0.626 55.443 56.100 -0.052 0.000 0.837 24 R CB 0.702 30.979 30.300 -0.038 0.000 1.145 24 R HN 0.094 nan 8.270 nan 0.000 0.467 25 D N 3.483 123.843 120.400 -0.067 0.000 2.440 25 D HA 0.182 4.822 4.640 -0.000 0.000 0.239 25 D C -0.187 176.078 176.300 -0.058 0.000 1.084 25 D CA -0.510 53.449 54.000 -0.068 0.000 0.843 25 D CB 1.431 42.176 40.800 -0.092 0.000 1.097 25 D HN 0.299 nan 8.370 nan 0.000 0.531 26 K N 2.152 122.524 120.400 -0.047 0.000 2.404 26 K HA 0.168 4.488 4.320 -0.000 0.000 0.194 26 K C 0.157 176.735 176.600 -0.036 0.000 1.023 26 K CA -0.162 56.102 56.287 -0.038 0.000 1.094 26 K CB -0.306 32.175 32.500 -0.031 0.000 0.841 26 K HN 0.503 nan 8.250 nan 0.000 0.523 27 N N 1.942 120.617 118.700 -0.041 0.000 2.454 27 N HA -0.060 4.680 4.740 -0.000 0.000 0.254 27 N C 0.075 175.564 175.510 -0.035 0.000 1.228 27 N CA 0.112 53.140 53.050 -0.036 0.000 0.900 27 N CB 0.467 38.930 38.487 -0.041 0.000 1.089 27 N HN 0.077 nan 8.380 nan 0.000 0.449 28 Q N 1.312 121.097 119.800 -0.025 0.000 2.392 28 Q HA 0.208 4.548 4.340 -0.000 0.000 0.262 28 Q C -1.072 174.914 176.000 -0.023 0.000 1.003 28 Q CA -0.167 55.623 55.803 -0.021 0.000 0.888 28 Q CB 0.780 29.511 28.738 -0.012 0.000 1.260 28 Q HN 0.278 nan 8.270 nan 0.000 0.435 29 V N 3.689 123.589 119.914 -0.024 0.000 2.581 29 V HA 0.482 4.602 4.120 -0.000 0.000 0.303 29 V C -0.508 175.577 176.094 -0.015 0.000 1.041 29 V CA -0.436 61.849 62.300 -0.026 0.000 0.907 29 V CB 1.797 33.599 31.823 -0.036 0.000 0.994 29 V HN 0.888 nan 8.190 nan 0.000 0.442 30 E N 1.423 121.614 120.200 -0.014 0.000 2.413 30 E HA 0.681 5.031 4.350 -0.000 0.000 0.277 30 E C -0.263 176.320 176.600 -0.027 0.000 0.958 30 E CA -0.247 56.148 56.400 -0.009 0.000 0.779 30 E CB 2.446 32.154 29.700 0.012 0.000 1.278 30 E HN 1.145 nan 8.360 nan 0.000 0.456 31 G N 1.075 109.852 108.800 -0.037 0.000 2.707 31 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.686 31 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.686 31 G C -0.089 174.785 174.900 -0.044 0.000 1.315 31 G CA -0.246 44.813 45.100 -0.069 0.000 0.832 31 G HN 0.537 nan 8.290 nan 0.000 0.573 32 E N -1.378 118.790 120.200 -0.052 0.000 2.250 32 E HA 0.316 4.666 4.350 -0.000 0.000 0.192 32 E C 1.104 177.706 176.600 0.004 0.000 0.986 32 E CA 1.036 57.427 56.400 -0.016 0.000 0.849 32 E CB 0.550 30.235 29.700 -0.025 0.000 0.797 32 E HN 0.573 nan 8.360 nan 0.000 0.482 33 V N 1.934 121.836 119.914 -0.021 0.000 2.540 33 V HA 0.301 4.421 4.120 -0.000 0.000 0.302 33 V C -0.595 175.485 176.094 -0.023 0.000 1.035 33 V CA -0.978 61.321 62.300 -0.002 0.000 0.873 33 V CB 1.788 33.606 31.823 -0.007 0.000 0.992 33 V HN -0.008 nan 8.190 nan 0.000 0.428 34 Q N 3.783 123.577 119.800 -0.011 0.000 2.282 34 Q HA 0.586 4.926 4.340 -0.000 0.000 0.260 34 Q C -0.639 175.319 176.000 -0.071 0.000 0.964 34 Q CA -0.473 55.302 55.803 -0.047 0.000 0.880 34 Q CB 2.652 31.356 28.738 -0.056 0.000 1.286 34 Q HN 0.666 nan 8.270 nan 0.000 0.445 35 I N 2.905 123.418 120.570 -0.096 0.000 2.337 35 I HA 0.222 4.392 4.170 -0.000 0.000 0.291 35 I C 0.395 176.395 176.117 -0.196 0.000 1.046 35 I CA -0.726 60.497 61.300 -0.128 0.000 1.324 35 I CB 0.629 38.567 38.000 -0.102 0.000 1.409 35 I HN 0.256 nan 8.210 nan 0.000 0.494 36 V N 2.241 121.957 119.914 -0.330 0.000 2.919 36 V HA 0.790 4.910 4.120 -0.000 0.000 0.316 36 V C -0.308 175.446 176.094 -0.567 0.000 1.077 36 V CA -0.394 61.633 62.300 -0.454 0.000 0.977 36 V CB 1.966 33.472 31.823 -0.528 0.000 1.039 36 V HN 0.664 nan 8.190 nan 0.000 0.441 37 S N 0.520 115.984 115.700 -0.393 0.000 2.541 37 S HA 0.837 5.307 4.470 -0.000 0.000 0.271 37 S C -0.197 174.345 174.600 -0.096 0.000 1.133 37 S CA 0.101 58.165 58.200 -0.226 0.000 0.876 37 S CB 2.125 65.253 63.200 -0.119 0.000 1.105 37 S HN 1.480 nan 8.310 nan 0.000 0.470 38 T N 0.078 114.658 114.554 0.042 0.000 2.797 38 T HA 0.760 5.110 4.350 -0.000 0.000 0.267 38 T C 1.348 176.077 174.700 0.048 0.000 0.986 38 T CA -0.021 62.123 62.100 0.074 0.000 0.999 38 T CB 0.401 69.362 68.868 0.155 0.000 1.508 38 T HN 0.617 nan 8.240 nan 0.000 0.595 39 A N 0.282 123.129 122.820 0.046 0.000 1.968 39 A HA 0.114 4.434 4.320 -0.000 0.000 0.217 39 A C 2.359 179.969 177.584 0.043 0.000 1.169 39 A CA 1.864 53.921 52.037 0.033 0.000 0.638 39 A CB -1.355 17.660 19.000 0.025 0.000 0.812 39 A HN 1.036 nan 8.150 nan 0.000 0.446 40 T N -2.885 111.705 114.554 0.060 0.000 2.990 40 T HA 0.276 4.626 4.350 -0.000 0.000 0.250 40 T C 0.482 175.234 174.700 0.087 0.000 1.041 40 T CA 0.421 62.558 62.100 0.062 0.000 1.010 40 T CB -0.133 68.764 68.868 0.049 0.000 1.003 40 T HN 0.695 nan 8.240 nan 0.000 0.499 41 Q N -0.364 119.517 119.800 0.135 0.000 2.534 41 Q HA 0.608 4.948 4.340 -0.000 0.000 0.290 41 Q C -1.619 174.539 176.000 0.265 0.000 0.991 41 Q CA -1.031 54.888 55.803 0.194 0.000 0.783 41 Q CB 1.683 30.540 28.738 0.199 0.000 1.470 41 Q HN 0.008 nan 8.270 nan 0.000 0.406 42 T N 0.979 115.688 114.554 0.260 0.000 2.876 42 T HA 0.812 5.162 4.350 -0.000 0.000 0.289 42 T C -1.386 173.491 174.700 0.295 0.000 1.014 42 T CA -0.307 61.872 62.100 0.132 0.000 0.986 42 T CB 0.757 69.633 68.868 0.014 0.000 1.021 42 T HN 0.546 nan 8.240 nan 0.000 0.458 43 F N 2.270 122.225 119.950 0.009 0.000 3.360 43 F HA 0.782 5.309 4.527 -0.000 0.000 0.327 43 F C -2.053 173.759 175.800 0.021 0.000 1.186 43 F CA -1.495 56.515 58.000 0.017 0.000 0.903 43 F CB 0.639 39.644 39.000 0.007 0.000 1.533 43 F HN 0.435 nan 8.300 nan 0.000 0.515 44 L N 0.968 122.318 121.223 0.213 0.000 2.323 44 L HA 0.930 5.270 4.340 -0.000 0.000 0.265 44 L C -0.814 176.172 176.870 0.195 0.000 1.012 44 L CA -1.309 53.593 54.840 0.102 0.000 0.820 44 L CB 1.927 44.058 42.059 0.120 0.000 1.334 44 L HN 0.950 nan 8.230 nan 0.000 0.427 45 A N 0.490 123.391 122.820 0.135 0.000 2.398 45 A HA 0.767 5.087 4.320 -0.000 0.000 0.301 45 A C -0.758 176.933 177.584 0.179 0.000 1.041 45 A CA -0.414 51.756 52.037 0.220 0.000 0.711 45 A CB 1.623 20.768 19.000 0.241 0.000 1.240 45 A HN 0.590 nan 8.150 nan 0.000 0.420 46 T N 1.554 116.246 114.554 0.230 0.000 2.797 46 T HA 0.405 4.755 4.350 -0.000 0.000 0.279 46 T C -0.311 174.536 174.700 0.245 0.000 0.991 46 T CA -0.177 62.040 62.100 0.195 0.000 0.979 46 T CB 0.618 69.591 68.868 0.176 0.000 0.943 46 T HN 0.681 nan 8.240 nan 0.000 0.444 47 C N 4.641 124.046 119.300 0.175 0.000 2.394 47 C HA 0.592 5.052 4.460 -0.000 0.000 0.362 47 C C 0.302 175.411 174.990 0.198 0.000 1.268 47 C CA -0.790 58.338 59.018 0.183 0.000 1.828 47 C CB -1.674 26.132 27.740 0.110 0.000 2.442 47 C HN 0.732 nan 8.230 nan 0.000 0.549 48 I N 3.882 124.623 120.570 0.286 0.000 2.534 48 I HA 0.297 4.467 4.170 -0.000 0.000 0.288 48 I C -0.396 175.872 176.117 0.251 0.000 1.077 48 I CA -0.390 61.058 61.300 0.246 0.000 1.051 48 I CB 1.486 39.628 38.000 0.237 0.000 1.234 48 I HN 0.584 nan 8.210 nan 0.000 0.425 49 N N 4.737 123.539 118.700 0.170 0.000 2.714 49 N HA -0.203 4.537 4.740 -0.000 0.000 0.252 49 N C 0.909 176.508 175.510 0.148 0.000 1.014 49 N CA 1.529 54.668 53.050 0.147 0.000 0.735 49 N CB -0.876 37.698 38.487 0.145 0.000 0.924 49 N HN 1.177 nan 8.380 nan 0.000 0.540 50 G N -3.229 105.645 108.800 0.124 0.000 2.162 50 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 50 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 50 G C -0.023 174.930 174.900 0.089 0.000 0.976 50 G CA 0.436 45.593 45.100 0.096 0.000 0.655 50 G HN 0.577 nan 8.290 nan 0.000 0.533 51 V N 0.153 120.134 119.914 0.111 0.000 2.540 51 V HA 0.561 4.680 4.120 -0.000 0.000 0.302 51 V C 0.537 176.610 176.094 -0.034 0.000 1.035 51 V CA -0.534 61.753 62.300 -0.021 0.000 0.873 51 V CB 1.839 33.590 31.823 -0.120 0.000 0.992 51 V HN 0.552 nan 8.190 nan 0.000 0.428 52 C N 6.561 125.836 119.300 -0.043 0.000 2.225 52 C HA 0.567 5.027 4.460 -0.000 0.000 0.328 52 C C -0.435 174.614 174.990 0.099 0.000 1.187 52 C CA -0.879 58.209 59.018 0.118 0.000 1.665 52 C CB -1.360 26.503 27.740 0.205 0.000 2.253 52 C HN 0.829 nan 8.230 nan 0.000 0.497 53 W N 4.176 125.587 121.300 0.185 0.000 2.449 53 W HA 0.624 5.284 4.660 0.000 0.000 0.331 53 W C 0.678 177.288 176.519 0.151 0.000 1.119 53 W CA -0.111 57.307 57.345 0.122 0.000 1.240 53 W CB 1.614 31.119 29.460 0.076 0.000 1.251 53 W HN 0.635 nan 8.180 nan 0.000 0.576 54 T N 0.204 114.980 114.554 0.369 0.000 2.731 54 T HA 0.482 4.832 4.350 -0.000 0.000 0.300 54 T C -1.163 173.634 174.700 0.162 0.000 1.283 54 T CA -0.739 61.543 62.100 0.303 0.000 1.005 54 T CB 0.490 69.631 68.868 0.455 0.000 1.420 54 T HN 0.347 nan 8.240 nan 0.000 0.503 55 V N 2.199 122.126 119.914 0.021 0.000 2.583 55 V HA 0.429 4.549 4.120 -0.000 0.000 0.287 55 V C 1.071 177.049 176.094 -0.193 0.000 1.051 55 V CA -0.387 61.815 62.300 -0.162 0.000 1.010 55 V CB 0.491 32.000 31.823 -0.524 0.000 0.988 55 V HN 0.929 nan 8.190 nan 0.000 0.478 56 Y N 4.095 124.297 120.300 -0.162 0.000 2.224 56 Y HA -0.209 4.341 4.550 -0.000 0.000 0.289 56 Y C 2.518 178.334 175.900 -0.139 0.000 1.146 56 Y CA 2.344 60.376 58.100 -0.114 0.000 1.182 56 Y CB -0.279 38.155 38.460 -0.043 0.000 0.983 56 Y HN 0.925 nan 8.280 nan 0.000 0.524 57 H N -2.262 116.770 119.070 -0.064 0.000 2.543 57 H HA 0.039 4.595 4.556 -0.000 0.000 0.286 57 H C 1.759 176.878 175.328 -0.349 0.000 1.037 57 H CA 1.009 56.959 56.048 -0.163 0.000 1.250 57 H CB -0.245 29.463 29.762 -0.091 0.000 1.373 57 H HN 0.477 nan 8.280 nan 0.000 0.580 58 G N 0.258 108.586 108.800 -0.788 0.000 2.763 58 G HA2 0.168 4.128 3.960 -0.000 0.000 0.205 58 G HA3 0.168 4.128 3.960 -0.000 0.000 0.205 58 G C 1.777 176.326 174.900 -0.585 0.000 1.137 58 G CA 0.415 44.806 45.100 -1.182 0.000 0.839 58 G HN 0.494 nan 8.290 nan 0.000 0.596 59 A N -0.017 122.620 122.820 -0.305 0.000 2.021 59 A HA 0.493 4.813 4.320 -0.000 0.000 0.216 59 A C 1.958 179.464 177.584 -0.130 0.000 1.163 59 A CA 1.553 53.646 52.037 0.094 0.000 0.676 59 A CB -0.787 18.408 19.000 0.325 0.000 0.818 59 A HN 1.702 nan 8.150 nan 0.000 0.453 60 G N -0.540 107.938 108.800 -0.536 0.000 2.582 60 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.288 60 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.288 60 G C 0.916 175.568 174.900 -0.414 0.000 1.247 60 G CA 1.598 46.215 45.100 -0.805 0.000 0.972 60 G HN 1.362 nan 8.290 nan 0.000 0.557 61 T N -0.929 113.554 114.554 -0.119 0.000 3.122 61 T HA 0.402 4.752 4.350 -0.000 0.000 0.250 61 T C 1.105 175.857 174.700 0.086 0.000 1.067 61 T CA 0.687 62.816 62.100 0.048 0.000 0.966 61 T CB -0.031 68.893 68.868 0.094 0.000 1.002 61 T HN 0.737 nan 8.240 nan 0.000 0.542 62 R N 2.420 122.986 120.500 0.110 0.000 2.817 62 R HA 0.281 4.621 4.340 -0.000 0.000 0.264 62 R C 0.811 177.313 176.300 0.338 0.000 1.009 62 R CA 0.422 56.633 56.100 0.185 0.000 1.133 62 R CB 0.141 30.551 30.300 0.183 0.000 1.013 62 R HN 0.508 nan 8.270 nan 0.000 0.453 63 T N -0.925 113.770 114.554 0.235 0.000 2.824 63 T HA 0.478 4.828 4.350 -0.000 0.000 0.277 63 T C 0.368 175.073 174.700 0.009 0.000 0.975 63 T CA -0.838 61.407 62.100 0.243 0.000 0.966 63 T CB 0.959 69.879 68.868 0.087 0.000 1.054 63 T HN 0.492 nan 8.240 nan 0.000 0.533 64 I N 0.632 120.988 120.570 -0.356 0.000 2.441 64 I HA 0.602 4.772 4.170 -0.000 0.000 0.295 64 I C 0.223 176.116 176.117 -0.374 0.000 0.994 64 I CA -1.252 59.635 61.300 -0.689 0.000 1.144 64 I CB 1.318 38.392 38.000 -1.544 0.000 1.314 64 I HN 0.985 nan 8.210 nan 0.000 0.445 65 A N 5.419 128.064 122.820 -0.291 0.000 2.477 65 A HA 0.531 4.851 4.320 -0.000 0.000 0.246 65 A C -0.048 177.422 177.584 -0.190 0.000 1.078 65 A CA 0.364 52.288 52.037 -0.188 0.000 0.770 65 A CB 0.128 19.038 19.000 -0.150 0.000 1.011 65 A HN 0.814 nan 8.150 nan 0.000 0.494 66 S N 1.528 117.147 115.700 -0.135 0.000 2.671 66 S HA 0.706 5.176 4.470 -0.000 0.000 0.277 66 S C -2.673 171.880 174.600 -0.079 0.000 1.165 66 S CA -1.050 57.082 58.200 -0.114 0.000 0.822 66 S CB 1.380 64.513 63.200 -0.112 0.000 1.150 66 S HN 0.208 nan 8.310 nan 0.000 0.479 67 P HA 0.052 nan 4.420 nan 0.000 0.220 67 P C 0.430 177.705 177.300 -0.041 0.000 1.148 67 P CA 1.168 64.239 63.100 -0.048 0.000 0.803 67 P CB -0.006 31.670 31.700 -0.041 0.000 0.782 68 K N -1.066 119.309 120.400 -0.043 0.000 2.410 68 K HA 0.375 4.695 4.320 -0.000 0.000 0.200 68 K C 0.845 177.424 176.600 -0.036 0.000 1.023 68 K CA 0.203 56.469 56.287 -0.034 0.000 1.149 68 K CB 0.257 32.739 32.500 -0.030 0.000 0.859 68 K HN 0.130 nan 8.250 nan 0.000 0.514 69 G N 2.097 110.870 108.800 -0.045 0.000 2.549 69 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.404 69 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.404 69 G C -3.029 171.838 174.900 -0.055 0.000 1.292 69 G CA -1.325 43.749 45.100 -0.044 0.000 0.935 69 G HN -0.110 nan 8.290 nan 0.000 0.512 70 P HA 0.423 nan 4.420 nan 0.000 0.265 70 P C -0.204 177.074 177.300 -0.037 0.000 1.193 70 P CA -0.164 62.906 63.100 -0.050 0.000 0.765 70 P CB 1.103 32.788 31.700 -0.024 0.000 0.823 71 V N 5.366 125.250 119.914 -0.049 0.000 2.409 71 V HA 0.301 4.421 4.120 -0.000 0.000 0.291 71 V C 0.614 176.782 176.094 0.123 0.000 1.020 71 V CA -0.683 61.618 62.300 0.002 0.000 0.848 71 V CB 1.283 33.083 31.823 -0.039 0.000 0.990 71 V HN 0.414 nan 8.190 nan 0.000 0.430 72 I N 3.724 124.366 120.570 0.120 0.000 2.696 72 I HA 0.139 4.309 4.170 -0.000 0.000 0.284 72 I C 0.823 177.058 176.117 0.197 0.000 1.129 72 I CA -0.011 61.378 61.300 0.149 0.000 1.410 72 I CB 0.540 38.572 38.000 0.054 0.000 1.399 72 I HN 0.621 nan 8.210 nan 0.000 0.579 73 Q N 4.751 124.607 119.800 0.094 0.000 2.364 73 Q HA 0.108 4.448 4.340 -0.000 0.000 0.267 73 Q C 0.514 176.370 176.000 -0.240 0.000 0.999 73 Q CA 0.191 55.856 55.803 -0.229 0.000 0.886 73 Q CB 0.956 29.440 28.738 -0.423 0.000 1.243 73 Q HN 0.624 nan 8.270 nan 0.000 0.415 74 M N 0.937 120.300 119.600 -0.394 0.000 2.394 74 M HA 0.032 4.512 4.480 -0.000 0.000 0.266 74 M C -0.463 175.347 176.300 -0.818 0.000 1.098 74 M CA 1.120 56.037 55.300 -0.638 0.000 1.149 74 M CB 0.461 32.498 32.600 -0.939 0.000 1.369 74 M HN 0.508 nan 8.290 nan 0.000 0.450 75 Y N -0.902 119.250 120.300 -0.247 0.000 2.512 75 Y HA 0.526 5.076 4.550 -0.000 0.000 0.348 75 Y C -0.455 175.362 175.900 -0.139 0.000 0.990 75 Y CA -1.337 56.670 58.100 -0.155 0.000 1.033 75 Y CB 1.790 40.169 38.460 -0.135 0.000 1.259 75 Y HN -0.248 nan 8.280 nan 0.000 0.461 76 T N 2.474 117.100 114.554 0.120 0.000 3.172 76 T HA 0.287 4.637 4.350 -0.000 0.000 0.320 76 T C -1.574 173.152 174.700 0.045 0.000 1.085 76 T CA -0.999 61.139 62.100 0.064 0.000 1.052 76 T CB 1.072 69.959 68.868 0.031 0.000 1.107 76 T HN 0.552 nan 8.240 nan 0.000 0.458 77 N N 3.051 121.755 118.700 0.006 0.000 2.653 77 N HA 0.186 4.926 4.740 -0.000 0.000 0.261 77 N C 0.900 176.296 175.510 -0.189 0.000 1.216 77 N CA -0.250 52.764 53.050 -0.060 0.000 0.784 77 N CB 1.258 39.748 38.487 0.006 0.000 1.327 77 N HN 0.306 nan 8.380 nan 0.000 0.539 78 V N 1.710 121.392 119.914 -0.386 0.000 2.282 78 V HA -0.223 3.897 4.120 -0.000 0.000 0.249 78 V C 1.633 177.557 176.094 -0.283 0.000 1.057 78 V CA 1.727 63.658 62.300 -0.614 0.000 1.032 78 V CB -0.180 31.236 31.823 -0.679 0.000 0.645 78 V HN 0.539 nan 8.190 nan 0.000 0.447 79 D N -0.522 119.772 120.400 -0.177 0.000 2.144 79 D HA -0.182 4.458 4.640 -0.000 0.000 0.199 79 D C 2.251 178.504 176.300 -0.080 0.000 0.984 79 D CA 1.289 55.225 54.000 -0.107 0.000 0.834 79 D CB -0.124 40.627 40.800 -0.083 0.000 0.955 79 D HN 0.513 nan 8.370 nan 0.000 0.465 80 Q N -0.234 119.521 119.800 -0.074 0.000 2.425 80 Q HA -0.019 4.321 4.340 -0.000 0.000 0.204 80 Q C -0.368 175.618 176.000 -0.023 0.000 0.933 80 Q CA 0.078 55.849 55.803 -0.052 0.000 0.939 80 Q CB 0.548 29.253 28.738 -0.055 0.000 1.044 80 Q HN 0.026 nan 8.270 nan 0.000 0.513 81 D N -0.157 120.234 120.400 -0.015 0.000 2.775 81 D HA -0.172 4.468 4.640 -0.000 0.000 0.235 81 D C -1.438 174.921 176.300 0.099 0.000 1.120 81 D CA 0.581 54.624 54.000 0.072 0.000 0.708 81 D CB -1.065 39.794 40.800 0.098 0.000 1.084 81 D HN 0.202 nan 8.370 nan 0.000 0.434 82 L N -0.452 120.833 121.223 0.104 0.000 2.370 82 L HA 0.801 5.141 4.340 -0.000 0.000 0.266 82 L C 0.080 177.076 176.870 0.210 0.000 1.002 82 L CA -1.117 53.828 54.840 0.175 0.000 0.818 82 L CB 2.199 44.361 42.059 0.172 0.000 1.325 82 L HN 0.048 nan 8.230 nan 0.000 0.418 83 V N -0.825 119.201 119.914 0.187 0.000 2.971 83 V HA 1.028 5.148 4.120 -0.000 0.000 0.309 83 V C -0.753 175.194 176.094 -0.244 0.000 1.130 83 V CA -0.272 61.983 62.300 -0.074 0.000 0.964 83 V CB 1.890 33.541 31.823 -0.288 0.000 1.029 83 V HN 0.779 nan 8.190 nan 0.000 0.427 84 G N 2.997 111.456 108.800 -0.569 0.000 2.682 84 G HA2 0.671 4.631 3.960 -0.000 0.000 0.300 84 G HA3 0.671 4.631 3.960 -0.000 0.000 0.300 84 G C -1.565 172.938 174.900 -0.662 0.000 1.391 84 G CA -0.587 44.037 45.100 -0.794 0.000 0.990 84 G HN 0.768 nan 8.290 nan 0.000 0.501 85 W N 0.381 121.522 121.300 -0.265 0.000 2.850 85 W HA 0.458 5.118 4.660 -0.000 0.000 0.349 85 W C -2.367 174.036 176.519 -0.193 0.000 1.133 85 W CA -1.914 55.315 57.345 -0.194 0.000 1.117 85 W CB 1.907 31.297 29.460 -0.116 0.000 1.442 85 W HN 0.273 nan 8.180 nan 0.000 0.575 86 P HA 0.118 nan 4.420 nan 0.000 0.271 86 P C -0.359 176.974 177.300 0.055 0.000 1.216 86 P CA 0.077 63.199 63.100 0.036 0.000 0.776 86 P CB 0.401 32.110 31.700 0.014 0.000 0.881 87 A N 5.180 128.025 122.820 0.041 0.000 2.548 87 A HA 0.277 4.597 4.320 -0.000 0.000 0.247 87 A C -1.892 175.700 177.584 0.013 0.000 1.067 87 A CA -0.712 51.349 52.037 0.041 0.000 0.757 87 A CB -1.403 17.627 19.000 0.050 0.000 0.996 87 A HN 0.421 nan 8.150 nan 0.000 0.504 88 P HA 0.060 nan 4.420 nan 0.000 0.268 88 P C -0.339 176.949 177.300 -0.019 0.000 1.208 88 P CA -0.078 63.002 63.100 -0.033 0.000 0.777 88 P CB 0.381 32.045 31.700 -0.059 0.000 0.875 89 Q N 1.302 121.088 119.800 -0.023 0.000 2.300 89 Q HA 0.255 4.595 4.340 -0.000 0.000 0.280 89 Q C 1.518 177.509 176.000 -0.014 0.000 1.033 89 Q CA 1.506 57.301 55.803 -0.014 0.000 0.903 89 Q CB 0.121 28.849 28.738 -0.016 0.000 1.195 89 Q HN 0.890 nan 8.270 nan 0.000 0.386 90 G N 1.848 110.644 108.800 -0.007 0.000 2.254 90 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.225 90 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.225 90 G C 0.361 175.259 174.900 -0.004 0.000 1.003 90 G CA 0.265 45.361 45.100 -0.006 0.000 0.622 90 G HN 0.788 nan 8.290 nan 0.000 0.507 91 S N 0.319 116.017 115.700 -0.004 0.000 2.589 91 S HA 0.695 5.165 4.470 -0.000 0.000 0.265 91 S C 0.229 174.834 174.600 0.009 0.000 1.342 91 S CA 0.059 58.259 58.200 -0.000 0.000 1.005 91 S CB 1.437 64.640 63.200 0.005 0.000 0.909 91 S HN 0.614 nan 8.310 nan 0.000 0.555 92 R N 0.509 121.014 120.500 0.009 0.000 2.599 92 R HA 0.515 4.855 4.340 -0.000 0.000 0.295 92 R C -0.832 175.485 176.300 0.028 0.000 0.963 92 R CA -0.495 55.614 56.100 0.015 0.000 0.883 92 R CB 2.165 32.465 30.300 0.002 0.000 1.171 92 R HN 0.674 nan 8.270 nan 0.000 0.450 93 S N 2.582 118.307 115.700 0.043 0.000 2.578 93 S HA 0.450 4.920 4.470 -0.000 0.000 0.283 93 S C 0.205 174.842 174.600 0.061 0.000 1.195 93 S CA -0.688 57.552 58.200 0.066 0.000 1.050 93 S CB 0.921 64.174 63.200 0.087 0.000 1.012 93 S HN 0.309 nan 8.310 nan 0.000 0.511 94 L N 1.951 123.218 121.223 0.073 0.000 2.469 94 L HA 0.547 4.887 4.340 -0.000 0.000 0.253 94 L C 0.705 177.644 176.870 0.116 0.000 1.143 94 L CA -0.594 54.287 54.840 0.068 0.000 0.804 94 L CB 0.817 42.910 42.059 0.057 0.000 1.214 94 L HN 0.676 nan 8.230 nan 0.000 0.476 95 T N -2.050 112.610 114.554 0.177 0.000 2.893 95 T HA 0.544 4.894 4.350 -0.000 0.000 0.291 95 T C -2.759 172.049 174.700 0.180 0.000 1.028 95 T CA -2.288 59.921 62.100 0.182 0.000 0.995 95 T CB 1.808 70.789 68.868 0.188 0.000 1.051 95 T HN 0.164 nan 8.240 nan 0.000 0.470 96 P HA 0.193 nan 4.420 nan 0.000 0.268 96 P C 0.099 177.402 177.300 0.004 0.000 1.208 96 P CA -0.644 62.477 63.100 0.035 0.000 0.777 96 P CB 0.249 31.946 31.700 -0.005 0.000 0.875 97 C N 2.825 122.142 119.300 0.027 0.000 2.644 97 C HA 0.283 4.743 4.460 -0.000 0.000 0.417 97 C C 1.575 176.536 174.990 -0.049 0.000 1.304 97 C CA 0.907 59.931 59.018 0.009 0.000 2.035 97 C CB -1.042 26.725 27.740 0.045 0.000 2.673 97 C HN 0.781 nan 8.230 nan 0.000 0.602 98 T N 0.384 114.885 114.554 -0.089 0.000 3.111 98 T HA 0.054 4.404 4.350 -0.000 0.000 0.284 98 T C 0.924 175.599 174.700 -0.042 0.000 0.983 98 T CA 0.489 62.546 62.100 -0.070 0.000 0.900 98 T CB -0.815 67.993 68.868 -0.100 0.000 1.132 98 T HN 0.984 nan 8.240 nan 0.000 0.531 99 C N 0.661 119.947 119.300 -0.023 0.000 2.799 99 C HA 0.689 5.149 4.460 -0.000 0.000 0.267 99 C C 2.313 177.307 174.990 0.007 0.000 1.257 99 C CA -0.055 58.962 59.018 -0.002 0.000 1.702 99 C CB -1.351 26.400 27.740 0.017 0.000 1.934 99 C HN 0.833 nan 8.230 nan 0.000 0.594 100 G N 1.795 110.599 108.800 0.007 0.000 2.212 100 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.267 100 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.267 100 G C 0.285 175.194 174.900 0.016 0.000 1.002 100 G CA 0.842 45.948 45.100 0.011 0.000 0.729 100 G HN 1.155 nan 8.290 nan 0.000 0.517 101 S N -1.058 114.654 115.700 0.020 0.000 2.566 101 S HA 0.448 4.918 4.470 -0.000 0.000 0.280 101 S C 1.511 176.115 174.600 0.006 0.000 1.343 101 S CA 0.896 59.108 58.200 0.021 0.000 1.036 101 S CB 1.081 64.305 63.200 0.039 0.000 0.866 101 S HN 0.524 nan 8.310 nan 0.000 0.526 102 S N 1.198 116.897 115.700 -0.002 0.000 2.523 102 S HA 0.193 4.663 4.470 -0.000 0.000 0.217 102 S C -0.623 173.941 174.600 -0.061 0.000 0.996 102 S CA -0.367 57.823 58.200 -0.016 0.000 0.921 102 S CB 0.049 63.247 63.200 -0.003 0.000 0.829 102 S HN 0.725 nan 8.310 nan 0.000 0.495 103 D N 2.566 122.923 120.400 -0.071 0.000 2.411 103 D HA 0.302 4.942 4.640 -0.000 0.000 0.225 103 D C -0.348 175.758 176.300 -0.324 0.000 1.156 103 D CA 0.093 53.990 54.000 -0.171 0.000 0.874 103 D CB 0.831 41.594 40.800 -0.062 0.000 1.034 103 D HN 0.283 nan 8.370 nan 0.000 0.502 104 L N 1.609 122.547 121.223 -0.476 0.000 2.332 104 L HA 0.504 4.844 4.340 -0.000 0.000 0.269 104 L C -0.715 175.614 176.870 -0.901 0.000 1.016 104 L CA -1.097 53.445 54.840 -0.497 0.000 0.809 104 L CB 0.926 42.788 42.059 -0.328 0.000 1.280 104 L HN 0.224 nan 8.230 nan 0.000 0.447 105 Y N 1.305 121.554 120.300 -0.085 0.000 2.322 105 Y HA 0.400 4.950 4.550 -0.000 0.000 0.324 105 Y C -0.509 175.340 175.900 -0.085 0.000 1.027 105 Y CA -0.658 57.401 58.100 -0.068 0.000 1.179 105 Y CB 1.765 40.196 38.460 -0.048 0.000 1.136 105 Y HN 0.269 nan 8.280 nan 0.000 0.449 106 L N 4.618 125.836 121.223 -0.008 0.000 2.305 106 L HA 0.629 4.969 4.340 -0.000 0.000 0.281 106 L C -0.842 176.017 176.870 -0.019 0.000 1.085 106 L CA -0.440 54.364 54.840 -0.060 0.000 0.813 106 L CB 0.864 42.824 42.059 -0.165 0.000 1.157 106 L HN 0.421 nan 8.230 nan 0.000 0.436 107 V N 4.602 124.505 119.914 -0.018 0.000 2.350 107 V HA 0.415 4.535 4.120 -0.000 0.000 0.276 107 V C 0.636 176.711 176.094 -0.032 0.000 1.028 107 V CA -0.300 61.993 62.300 -0.012 0.000 0.860 107 V CB 0.999 32.818 31.823 -0.007 0.000 0.990 107 V HN 0.946 nan 8.190 nan 0.000 0.453 108 T N 2.267 116.789 114.554 -0.053 0.000 2.847 108 T HA 0.289 4.639 4.350 -0.000 0.000 0.279 108 T C 1.235 175.870 174.700 -0.108 0.000 0.984 108 T CA -0.406 61.640 62.100 -0.090 0.000 0.988 108 T CB 0.808 69.579 68.868 -0.163 0.000 1.040 108 T HN 0.755 nan 8.240 nan 0.000 0.528 109 R N -0.086 120.304 120.500 -0.183 0.000 2.293 109 R HA -0.063 4.277 4.340 -0.000 0.000 0.219 109 R C 1.017 177.105 176.300 -0.353 0.000 1.091 109 R CA 1.107 57.052 56.100 -0.258 0.000 1.004 109 R CB -0.557 29.562 30.300 -0.301 0.000 0.865 109 R HN 0.707 nan 8.270 nan 0.000 0.469 110 H N 0.375 119.391 119.070 -0.091 0.000 2.529 110 H HA 0.321 4.877 4.556 -0.000 0.000 0.277 110 H C 0.782 176.076 175.328 -0.056 0.000 1.004 110 H CA 0.355 56.353 56.048 -0.084 0.000 1.167 110 H CB 0.913 30.587 29.762 -0.148 0.000 1.445 110 H HN 0.405 nan 8.280 nan 0.000 0.554 111 A N 1.147 123.972 122.820 0.007 0.000 2.925 111 A HA -0.188 4.132 4.320 -0.000 0.000 0.265 111 A C -0.340 177.261 177.584 0.029 0.000 1.419 111 A CA 0.786 52.829 52.037 0.011 0.000 0.807 111 A CB -1.788 17.231 19.000 0.031 0.000 1.043 111 A HN 0.336 nan 8.150 nan 0.000 0.600 112 D N -0.746 119.666 120.400 0.020 0.000 2.253 112 D HA 0.544 5.184 4.640 -0.000 0.000 0.249 112 D C 0.048 176.380 176.300 0.054 0.000 1.049 112 D CA -0.040 53.993 54.000 0.055 0.000 0.929 112 D CB 1.722 42.567 40.800 0.075 0.000 1.176 112 D HN 0.256 nan 8.370 nan 0.000 0.437 113 V N 2.830 122.793 119.914 0.081 0.000 2.378 113 V HA 0.356 4.476 4.120 -0.000 0.000 0.288 113 V C 0.228 176.400 176.094 0.130 0.000 1.016 113 V CA -0.791 61.560 62.300 0.086 0.000 0.840 113 V CB 1.276 33.131 31.823 0.054 0.000 0.994 113 V HN 0.372 nan 8.190 nan 0.000 0.431 114 I N 3.780 124.426 120.570 0.126 0.000 2.433 114 I HA 0.694 4.864 4.170 -0.000 0.000 0.292 114 I C -2.643 173.520 176.117 0.077 0.000 1.001 114 I CA -2.617 58.751 61.300 0.113 0.000 1.119 114 I CB 2.663 40.729 38.000 0.111 0.000 1.289 114 I HN 0.352 nan 8.210 nan 0.000 0.438 115 P HA 0.200 nan 4.420 nan 0.000 0.271 115 P C -0.746 176.460 177.300 -0.156 0.000 1.216 115 P CA -0.062 62.984 63.100 -0.089 0.000 0.771 115 P CB 1.813 33.511 31.700 -0.004 0.000 0.864 116 V N 3.844 123.589 119.914 -0.281 0.000 2.686 116 V HA 0.394 4.514 4.120 -0.000 0.000 0.306 116 V C 0.091 176.067 176.094 -0.196 0.000 1.065 116 V CA -0.785 61.405 62.300 -0.184 0.000 0.894 116 V CB 2.238 33.966 31.823 -0.157 0.000 1.004 116 V HN 0.453 nan 8.190 nan 0.000 0.424 117 R N 3.621 124.058 120.500 -0.104 0.000 2.229 117 R HA 0.430 4.770 4.340 -0.000 0.000 0.328 117 R C -0.122 176.167 176.300 -0.018 0.000 1.009 117 R CA -0.467 55.589 56.100 -0.074 0.000 0.864 117 R CB 0.519 30.793 30.300 -0.045 0.000 1.085 117 R HN 0.738 nan 8.270 nan 0.000 0.453 118 R N 3.383 123.878 120.500 -0.009 0.000 2.449 118 R HA 0.076 4.416 4.340 -0.000 0.000 0.296 118 R C 0.038 176.376 176.300 0.062 0.000 1.047 118 R CA 0.100 56.243 56.100 0.072 0.000 1.018 118 R CB 0.564 30.911 30.300 0.078 0.000 0.962 118 R HN 0.575 nan 8.270 nan 0.000 0.428 119 R N 2.371 122.919 120.500 0.081 0.000 2.344 119 R HA 0.277 4.617 4.340 -0.000 0.000 0.209 119 R C 0.377 176.695 176.300 0.030 0.000 0.886 119 R CA 0.461 56.587 56.100 0.043 0.000 1.040 119 R CB 1.420 31.741 30.300 0.033 0.000 1.114 119 R HN 0.794 nan 8.270 nan 0.000 0.547 120 G N -0.660 108.163 108.800 0.038 0.000 2.619 120 G HA2 0.149 4.109 3.960 -0.000 0.000 0.305 120 G HA3 0.149 4.109 3.960 -0.000 0.000 0.305 120 G C -0.424 174.468 174.900 -0.013 0.000 1.330 120 G CA -0.446 44.651 45.100 -0.004 0.000 0.789 120 G HN -0.220 nan 8.290 nan 0.000 0.487 121 D N -0.156 120.207 120.400 -0.062 0.000 2.123 121 D HA -0.114 4.526 4.640 -0.000 0.000 0.196 121 D C 2.152 178.285 176.300 -0.279 0.000 0.992 121 D CA 2.185 56.135 54.000 -0.084 0.000 0.833 121 D CB 0.144 40.891 40.800 -0.088 0.000 0.954 121 D HN 0.415 nan 8.370 nan 0.000 0.455 122 S N -1.088 114.333 115.700 -0.464 0.000 2.843 122 S HA 0.301 4.771 4.470 -0.000 0.000 0.249 122 S C 0.208 174.256 174.600 -0.920 0.000 1.047 122 S CA -0.739 56.875 58.200 -0.977 0.000 1.042 122 S CB 1.117 63.993 63.200 -0.540 0.000 0.936 122 S HN 0.052 nan 8.310 nan 0.000 0.531 123 R N -0.336 119.880 120.500 -0.472 0.000 2.740 123 R HA 0.697 5.037 4.340 -0.000 0.000 0.273 123 R C -1.118 175.319 176.300 0.229 0.000 0.998 123 R CA -0.371 55.693 56.100 -0.059 0.000 0.900 123 R CB 1.609 31.884 30.300 -0.041 0.000 1.223 123 R HN 0.319 nan 8.270 nan 0.000 0.466 124 G N 0.758 109.712 108.800 0.256 0.000 2.733 124 G HA2 0.381 4.341 3.960 -0.000 0.000 0.297 124 G HA3 0.381 4.341 3.960 -0.000 0.000 0.297 124 G C -1.473 173.487 174.900 0.100 0.000 1.422 124 G CA -0.653 44.557 45.100 0.183 0.000 0.942 124 G HN 0.594 nan 8.290 nan 0.000 0.510 125 S N 0.599 116.327 115.700 0.047 0.000 2.525 125 S HA 0.675 5.145 4.470 -0.000 0.000 0.290 125 S C -0.288 174.312 174.600 -0.000 0.000 1.152 125 S CA -0.749 57.467 58.200 0.026 0.000 1.072 125 S CB 1.698 64.908 63.200 0.017 0.000 1.027 125 S HN 0.458 nan 8.310 nan 0.000 0.500 126 L N 3.107 124.330 121.223 -0.000 0.000 2.410 126 L HA 0.191 4.531 4.340 -0.000 0.000 0.273 126 L C 1.460 178.318 176.870 -0.021 0.000 1.144 126 L CA 0.081 54.911 54.840 -0.018 0.000 0.863 126 L CB 0.092 42.144 42.059 -0.012 0.000 1.140 126 L HN 0.784 nan 8.230 nan 0.000 0.463 127 L N 1.171 122.376 121.223 -0.030 0.000 2.083 127 L HA -0.067 4.273 4.340 -0.000 0.000 0.209 127 L C 0.332 177.189 176.870 -0.021 0.000 1.083 127 L CA 1.079 55.905 54.840 -0.024 0.000 0.752 127 L CB -0.316 41.729 42.059 -0.024 0.000 0.899 127 L HN 0.652 nan 8.230 nan 0.000 0.433 128 S N -0.467 115.217 115.700 -0.026 0.000 2.745 128 S HA 0.407 4.877 4.470 -0.000 0.000 0.283 128 S C -2.328 172.243 174.600 -0.049 0.000 1.170 128 S CA -1.059 57.120 58.200 -0.036 0.000 1.119 128 S CB 1.629 64.805 63.200 -0.041 0.000 1.035 128 S HN -0.077 nan 8.310 nan 0.000 0.483 129 P HA 0.155 nan 4.420 nan 0.000 0.267 129 P C -0.184 177.074 177.300 -0.070 0.000 1.201 129 P CA 0.005 63.083 63.100 -0.035 0.000 0.775 129 P CB 0.507 32.195 31.700 -0.020 0.000 0.854 130 R N 2.297 122.760 120.500 -0.061 0.000 2.808 130 R HA 0.458 4.798 4.340 -0.000 0.000 0.272 130 R C -2.616 173.672 176.300 -0.019 0.000 0.995 130 R CA -2.147 53.887 56.100 -0.111 0.000 0.917 130 R CB 1.793 31.958 30.300 -0.224 0.000 1.217 130 R HN 0.333 nan 8.270 nan 0.000 0.471 131 P HA -0.020 nan 4.420 nan 0.000 0.269 131 P C 0.688 178.053 177.300 0.109 0.000 1.215 131 P CA -0.188 62.940 63.100 0.047 0.000 0.780 131 P CB 0.626 32.355 31.700 0.048 0.000 0.898 132 I N 2.545 123.178 120.570 0.106 0.000 2.567 132 I HA -0.225 3.945 4.170 -0.000 0.000 0.257 132 I C 2.066 178.283 176.117 0.166 0.000 1.184 132 I CA 1.744 63.126 61.300 0.136 0.000 1.451 132 I CB -1.082 36.984 38.000 0.111 0.000 1.089 132 I HN 0.378 nan 8.210 nan 0.000 0.441 133 S N -0.623 115.170 115.700 0.155 0.000 2.402 133 S HA -0.275 4.195 4.470 -0.000 0.000 0.229 133 S C 2.209 176.943 174.600 0.223 0.000 1.021 133 S CA 1.065 59.363 58.200 0.164 0.000 0.974 133 S CB -1.297 61.980 63.200 0.129 0.000 0.800 133 S HN 0.580 nan 8.310 nan 0.000 0.484 134 Y N 1.785 122.142 120.300 0.094 0.000 2.403 134 Y HA 0.188 4.738 4.550 -0.000 0.000 0.291 134 Y C 1.727 177.717 175.900 0.150 0.000 1.143 134 Y CA 1.061 59.226 58.100 0.107 0.000 1.257 134 Y CB -0.086 38.410 38.460 0.059 0.000 0.984 134 Y HN 0.259 nan 8.280 nan 0.000 0.550 135 L N -0.555 120.811 121.223 0.240 0.000 2.638 135 L HA 0.095 4.435 4.340 -0.000 0.000 0.232 135 L C 0.847 177.863 176.870 0.244 0.000 1.099 135 L CA -0.069 54.886 54.840 0.193 0.000 0.883 135 L CB -0.046 42.144 42.059 0.219 0.000 1.136 135 L HN -0.198 nan 8.230 nan 0.000 0.492 136 K N 1.129 121.653 120.400 0.208 0.000 2.511 136 K HA 0.086 4.406 4.320 -0.000 0.000 0.280 136 K C 1.087 177.777 176.600 0.151 0.000 1.008 136 K CA 1.042 57.440 56.287 0.184 0.000 1.050 136 K CB 0.328 32.921 32.500 0.154 0.000 0.889 136 K HN 0.252 nan 8.250 nan 0.000 0.484 137 G N 2.257 111.158 108.800 0.168 0.000 2.162 137 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 137 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 137 G C 0.624 175.622 174.900 0.164 0.000 0.976 137 G CA 0.582 45.774 45.100 0.153 0.000 0.655 137 G HN 0.599 nan 8.290 nan 0.000 0.533 138 S N -0.111 115.737 115.700 0.246 0.000 2.535 138 S HA 0.559 5.029 4.470 -0.000 0.000 0.214 138 S C 1.548 176.439 174.600 0.485 0.000 0.980 138 S CA 0.730 59.115 58.200 0.307 0.000 0.907 138 S CB 0.257 63.612 63.200 0.258 0.000 0.790 138 S HN 1.534 nan 8.310 nan 0.000 0.510 139 A N 0.778 123.794 122.820 0.326 0.000 2.540 139 A HA 0.463 4.783 4.320 -0.000 0.000 0.239 139 A C 1.505 179.197 177.584 0.179 0.000 1.061 139 A CA 0.684 52.759 52.037 0.064 0.000 0.758 139 A CB -0.581 18.361 19.000 -0.097 0.000 0.991 139 A HN 0.918 nan 8.150 nan 0.000 0.502 140 G N 1.323 110.219 108.800 0.161 0.000 2.213 140 G HA2 0.007 3.967 3.960 -0.000 0.000 0.236 140 G HA3 0.007 3.967 3.960 -0.000 0.000 0.236 140 G C 0.923 175.957 174.900 0.223 0.000 0.991 140 G CA 0.410 45.633 45.100 0.205 0.000 0.629 140 G HN 1.965 nan 8.290 nan 0.000 0.517 141 G N 0.749 109.698 108.800 0.249 0.000 2.572 141 G HA2 0.625 4.585 3.960 -0.000 0.000 0.261 141 G HA3 0.625 4.585 3.960 -0.000 0.000 0.261 141 G C -2.073 172.926 174.900 0.164 0.000 1.197 141 G CA -0.360 44.853 45.100 0.188 0.000 0.870 141 G HN 0.326 nan 8.290 nan 0.000 0.548 142 P HA 0.401 nan 4.420 nan 0.000 0.287 142 P C -1.097 176.206 177.300 0.006 0.000 1.270 142 P CA -0.658 62.474 63.100 0.053 0.000 0.844 142 P CB 1.985 33.707 31.700 0.036 0.000 1.068 143 L N 2.645 123.834 121.223 -0.056 0.000 2.298 143 L HA 0.412 4.752 4.340 -0.000 0.000 0.284 143 L C 0.215 177.025 176.870 -0.100 0.000 1.013 143 L CA -0.235 54.519 54.840 -0.142 0.000 0.824 143 L CB 0.926 42.760 42.059 -0.376 0.000 1.221 143 L HN 0.225 nan 8.230 nan 0.000 0.418 144 L N 2.342 123.555 121.223 -0.017 0.000 2.334 144 L HA 0.664 5.004 4.340 -0.000 0.000 0.270 144 L C 0.297 177.228 176.870 0.101 0.000 1.018 144 L CA -0.921 53.943 54.840 0.039 0.000 0.811 144 L CB 1.664 43.757 42.059 0.056 0.000 1.271 144 L HN 0.695 nan 8.230 nan 0.000 0.443 145 C N -0.702 118.662 119.300 0.107 0.000 2.411 145 C HA 0.460 4.920 4.460 -0.000 0.000 0.358 145 C C -1.253 173.871 174.990 0.222 0.000 1.349 145 C CA -1.263 57.842 59.018 0.146 0.000 2.326 145 C CB 0.847 28.653 27.740 0.110 0.000 2.166 145 C HN 0.640 nan 8.230 nan 0.000 0.609 146 P HA -0.009 nan 4.420 nan 0.000 0.219 146 P C 1.257 178.569 177.300 0.021 0.000 1.146 146 P CA 2.575 65.764 63.100 0.148 0.000 0.808 146 P CB -0.164 31.629 31.700 0.154 0.000 0.779 147 A N -1.040 121.822 122.820 0.069 0.000 2.238 147 A HA 0.428 4.748 4.320 -0.000 0.000 0.208 147 A C 1.581 179.106 177.584 -0.098 0.000 1.177 147 A CA 0.660 52.727 52.037 0.051 0.000 0.804 147 A CB -1.321 17.801 19.000 0.202 0.000 0.823 147 A HN 0.239 nan 8.150 nan 0.000 0.482 148 G N -0.827 107.915 108.800 -0.097 0.000 2.147 148 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.244 148 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.244 148 G C 0.004 174.737 174.900 -0.278 0.000 1.005 148 G CA 0.337 45.327 45.100 -0.183 0.000 0.713 148 G HN 0.695 nan 8.290 nan 0.000 0.515 149 H N -0.074 119.002 119.070 0.010 0.000 2.483 149 H HA 0.630 5.186 4.556 -0.000 0.000 0.338 149 H C 0.741 176.069 175.328 0.001 0.000 1.152 149 H CA 0.064 56.116 56.048 0.007 0.000 1.264 149 H CB 1.654 31.420 29.762 0.007 0.000 1.510 149 H HN 0.479 nan 8.280 nan 0.000 0.530 150 A N 2.153 125.045 122.820 0.120 0.000 2.451 150 A HA 0.228 4.548 4.320 -0.000 0.000 0.266 150 A C 0.927 178.522 177.584 0.018 0.000 1.119 150 A CA -0.314 51.750 52.037 0.046 0.000 0.786 150 A CB 0.038 19.061 19.000 0.038 0.000 1.061 150 A HN 0.533 nan 8.150 nan 0.000 0.503 151 V N 2.536 122.430 119.914 -0.034 0.000 3.085 151 V HA 0.417 4.537 4.120 -0.000 0.000 0.245 151 V C 1.265 177.317 176.094 -0.071 0.000 1.114 151 V CA 1.327 63.588 62.300 -0.065 0.000 1.108 151 V CB -0.134 31.612 31.823 -0.128 0.000 0.798 151 V HN 1.245 nan 8.190 nan 0.000 0.471 152 G N -0.659 108.075 108.800 -0.111 0.000 2.441 152 G HA2 0.538 4.498 3.960 -0.000 0.000 0.294 152 G HA3 0.538 4.498 3.960 -0.000 0.000 0.294 152 G C -2.053 172.863 174.900 0.028 0.000 1.393 152 G CA -0.729 44.378 45.100 0.012 0.000 0.796 152 G HN 0.018 nan 8.290 nan 0.000 0.494 153 L N 0.524 121.836 121.223 0.149 0.000 2.341 153 L HA 0.507 4.847 4.340 -0.000 0.000 0.278 153 L C -0.445 176.602 176.870 0.296 0.000 1.005 153 L CA -0.905 54.036 54.840 0.170 0.000 0.818 153 L CB 2.062 44.192 42.059 0.119 0.000 1.259 153 L HN 0.548 nan 8.230 nan 0.000 0.418 154 F N 3.214 123.241 119.950 0.128 0.000 2.578 154 F HA 0.098 4.625 4.527 -0.000 0.000 0.381 154 F C 1.071 176.968 175.800 0.162 0.000 1.069 154 F CA 0.329 58.424 58.000 0.158 0.000 1.231 154 F CB 0.470 39.538 39.000 0.114 0.000 1.086 154 F HN 0.509 nan 8.300 nan 0.000 0.564 155 R N 3.785 124.173 120.500 -0.187 0.000 2.119 155 R HA 0.615 4.955 4.340 -0.000 0.000 0.202 155 R C -0.711 175.292 176.300 -0.495 0.000 1.114 155 R CA 0.690 56.647 56.100 -0.239 0.000 1.089 155 R CB 0.278 30.554 30.300 -0.041 0.000 1.000 155 R HN 0.694 nan 8.270 nan 0.000 0.487 156 A N 0.111 122.639 122.820 -0.487 0.000 2.589 156 A HA 0.698 5.018 4.320 -0.000 0.000 0.296 156 A C -1.487 176.144 177.584 0.079 0.000 1.062 156 A CA -0.474 51.368 52.037 -0.325 0.000 0.686 156 A CB 1.366 20.266 19.000 -0.168 0.000 1.282 156 A HN 0.361 nan 8.150 nan 0.000 0.404 157 A N 0.237 123.197 122.820 0.234 0.000 2.304 157 A HA 0.637 4.957 4.320 -0.000 0.000 0.271 157 A C -0.303 177.379 177.584 0.164 0.000 1.091 157 A CA -0.305 51.936 52.037 0.341 0.000 0.812 157 A CB 0.502 19.707 19.000 0.341 0.000 1.056 157 A HN 1.456 nan 8.150 nan 0.000 0.489 158 V N 1.526 121.525 119.914 0.140 0.000 2.277 158 V HA 0.231 4.351 4.120 -0.000 0.000 0.269 158 V C -0.297 175.839 176.094 0.070 0.000 1.036 158 V CA -0.398 61.951 62.300 0.082 0.000 0.821 158 V CB -0.190 31.675 31.823 0.069 0.000 1.052 158 V HN 0.931 nan 8.190 nan 0.000 0.462 159 C N 3.237 122.572 119.300 0.058 0.000 2.399 159 C HA 0.842 5.302 4.460 -0.000 0.000 0.348 159 C C 0.571 175.581 174.990 0.033 0.000 1.183 159 C CA -0.349 58.699 59.018 0.050 0.000 2.023 159 C CB 1.729 29.504 27.740 0.058 0.000 2.361 159 C HN 0.800 nan 8.230 nan 0.000 0.521 160 T N 2.477 117.049 114.554 0.029 0.000 3.186 160 T HA 0.393 4.743 4.350 -0.000 0.000 0.320 160 T C -0.337 174.375 174.700 0.019 0.000 0.955 160 T CA -0.575 61.537 62.100 0.021 0.000 1.030 160 T CB 0.483 69.361 68.868 0.017 0.000 1.013 160 T HN 0.784 nan 8.240 nan 0.000 0.454 161 R N 1.649 122.160 120.500 0.019 0.000 3.418 161 R HA -0.205 4.135 4.340 -0.000 0.000 0.274 161 R C 1.076 177.389 176.300 0.022 0.000 1.108 161 R CA 0.696 56.806 56.100 0.017 0.000 0.741 161 R CB -2.252 28.056 30.300 0.013 0.000 1.223 161 R HN 1.441 nan 8.270 nan 0.000 0.434 162 G N -1.257 107.561 108.800 0.029 0.000 2.168 162 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.263 162 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.263 162 G C 0.119 175.043 174.900 0.041 0.000 0.977 162 G CA 0.259 45.381 45.100 0.037 0.000 0.659 162 G HN 0.296 nan 8.290 nan 0.000 0.533 163 V N 0.990 120.924 119.914 0.034 0.000 2.384 163 V HA 0.743 4.863 4.120 -0.000 0.000 0.287 163 V C 0.694 176.813 176.094 0.040 0.000 1.020 163 V CA -0.378 61.940 62.300 0.031 0.000 0.850 163 V CB 1.521 33.354 31.823 0.016 0.000 0.987 163 V HN 1.037 nan 8.190 nan 0.000 0.436 164 A N 4.489 127.340 122.820 0.052 0.000 2.396 164 A HA 0.457 4.777 4.320 -0.000 0.000 0.279 164 A C 0.796 178.405 177.584 0.042 0.000 1.165 164 A CA -0.100 51.977 52.037 0.066 0.000 0.824 164 A CB 0.202 19.259 19.000 0.094 0.000 1.100 164 A HN 0.920 nan 8.150 nan 0.000 0.516 165 K N 1.045 121.470 120.400 0.043 0.000 2.370 165 K HA 0.464 4.784 4.320 -0.000 0.000 0.194 165 K C 0.444 177.065 176.600 0.035 0.000 1.070 165 K CA 1.089 57.393 56.287 0.028 0.000 0.998 165 K CB 0.664 33.177 32.500 0.023 0.000 0.911 165 K HN 0.869 nan 8.250 nan 0.000 0.533 166 A N -0.041 122.813 122.820 0.058 0.000 2.588 166 A HA 0.662 4.982 4.320 -0.000 0.000 0.290 166 A C -1.586 176.074 177.584 0.126 0.000 1.136 166 A CA -0.681 51.400 52.037 0.074 0.000 0.681 166 A CB 1.334 20.372 19.000 0.064 0.000 1.282 166 A HN -0.018 nan 8.150 nan 0.000 0.421 167 V N -1.493 118.522 119.914 0.169 0.000 2.841 167 V HA 0.735 4.855 4.120 -0.000 0.000 0.310 167 V C -1.603 174.673 176.094 0.303 0.000 1.090 167 V CA -0.893 61.587 62.300 0.299 0.000 0.930 167 V CB 1.989 33.995 31.823 0.306 0.000 1.014 167 V HN 0.698 nan 8.190 nan 0.000 0.425 168 D N 3.830 124.395 120.400 0.275 0.000 2.177 168 D HA 0.706 5.346 4.640 -0.000 0.000 0.247 168 D C -0.577 175.866 176.300 0.238 0.000 1.063 168 D CA 0.323 54.394 54.000 0.117 0.000 0.867 168 D CB 1.865 42.674 40.800 0.016 0.000 1.168 168 D HN 0.699 nan 8.370 nan 0.000 0.445 169 F N -0.691 119.318 119.950 0.097 0.000 2.629 169 F HA 0.613 5.140 4.527 -0.000 0.000 0.316 169 F C -1.013 174.805 175.800 0.029 0.000 1.081 169 F CA -1.348 56.711 58.000 0.098 0.000 0.954 169 F CB 0.759 39.839 39.000 0.133 0.000 1.337 169 F HN 0.063 nan 8.300 nan 0.000 0.474 170 I N 4.009 124.732 120.570 0.255 0.000 2.291 170 I HA 0.312 4.482 4.170 -0.000 0.000 0.290 170 I C -2.234 174.012 176.117 0.216 0.000 1.050 170 I CA -2.071 59.285 61.300 0.093 0.000 1.245 170 I CB 0.966 38.980 38.000 0.023 0.000 1.405 170 I HN 0.320 nan 8.210 nan 0.000 0.478 171 P HA -0.024 nan 4.420 nan 0.000 0.269 171 P C 1.216 178.530 177.300 0.023 0.000 1.209 171 P CA -0.156 63.075 63.100 0.217 0.000 0.776 171 P CB 0.988 32.759 31.700 0.118 0.000 0.876 172 V N 0.716 120.629 119.914 -0.003 0.000 2.453 172 V HA -0.288 3.832 4.120 -0.000 0.000 0.252 172 V C 1.979 177.990 176.094 -0.138 0.000 1.068 172 V CA 1.971 64.204 62.300 -0.111 0.000 1.070 172 V CB -1.834 29.943 31.823 -0.078 0.000 0.664 172 V HN 0.328 nan 8.190 nan 0.000 0.461 173 E N 1.552 121.705 120.200 -0.077 0.000 2.130 173 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 173 E C 2.023 178.553 176.600 -0.116 0.000 0.998 173 E CA 1.822 58.174 56.400 -0.080 0.000 0.806 173 E CB -0.691 28.980 29.700 -0.047 0.000 0.738 173 E HN 0.714 nan 8.360 nan 0.000 0.459 174 N N -0.346 118.274 118.700 -0.132 0.000 2.289 174 N HA -0.104 4.636 4.740 -0.000 0.000 0.184 174 N C 1.269 176.633 175.510 -0.243 0.000 1.016 174 N CA 0.500 53.458 53.050 -0.154 0.000 0.872 174 N CB -0.126 38.278 38.487 -0.138 0.000 0.973 174 N HN 0.077 nan 8.380 nan 0.000 0.433 175 L N 1.288 122.285 121.223 -0.375 0.000 2.027 175 L HA -0.073 4.267 4.340 -0.000 0.000 0.206 175 L C 2.144 178.801 176.870 -0.355 0.000 1.074 175 L CA 1.500 55.947 54.840 -0.656 0.000 0.745 175 L CB -0.650 40.871 42.059 -0.896 0.000 0.898 175 L HN 0.133 nan 8.230 nan 0.000 0.433 176 E N -0.795 119.274 120.200 -0.218 0.000 2.051 176 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 176 E C 2.103 178.648 176.600 -0.092 0.000 0.991 176 E CA 1.804 58.133 56.400 -0.119 0.000 0.799 176 E CB -0.562 29.090 29.700 -0.081 0.000 0.748 176 E HN 0.443 nan 8.360 nan 0.000 0.449 177 T N 1.067 115.566 114.554 -0.092 0.000 2.759 177 T HA -0.125 4.225 4.350 -0.000 0.000 0.269 177 T C 1.969 176.641 174.700 -0.046 0.000 1.042 177 T CA 1.851 63.915 62.100 -0.060 0.000 1.140 177 T CB -0.359 68.472 68.868 -0.061 0.000 0.864 177 T HN 0.182 nan 8.240 nan 0.000 0.455 178 T N 2.047 116.561 114.554 -0.067 0.000 2.777 178 T HA 0.059 4.409 4.350 -0.000 0.000 0.266 178 T C 2.015 176.722 174.700 0.012 0.000 1.040 178 T CA 0.953 63.049 62.100 -0.005 0.000 1.141 178 T CB -0.281 68.603 68.868 0.027 0.000 0.868 178 T HN 0.348 nan 8.240 nan 0.000 0.444 179 M N 0.468 120.002 119.600 -0.110 0.000 2.296 179 M HA 0.000 4.480 4.480 -0.000 0.000 0.265 179 M C 2.325 178.660 176.300 0.057 0.000 1.064 179 M CA 1.362 56.548 55.300 -0.191 0.000 1.109 179 M CB -0.301 32.121 32.600 -0.296 0.000 1.396 179 M HN 0.115 nan 8.290 nan 0.000 0.430 180 R N -0.223 120.293 120.500 0.027 0.000 2.161 180 R HA -0.005 4.335 4.340 -0.000 0.000 0.213 180 R C 2.341 178.673 176.300 0.052 0.000 1.055 180 R CA 1.373 57.498 56.100 0.043 0.000 0.996 180 R CB -0.249 30.061 30.300 0.015 0.000 0.901 180 R HN 0.385 nan 8.270 nan 0.000 0.456 181 S N -0.289 115.442 115.700 0.052 0.000 2.547 181 S HA 0.051 4.521 4.470 -0.000 0.000 0.235 181 S C 0.757 175.395 174.600 0.063 0.000 0.980 181 S CA 0.606 58.833 58.200 0.046 0.000 0.941 181 S CB 0.297 63.516 63.200 0.032 0.000 0.763 181 S HN 0.377 nan 8.310 nan 0.000 0.532 182 G N 0.000 108.862 108.800 0.103 0.000 5.446 182 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 182 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 182 G CA 0.000 45.157 45.100 0.095 0.000 0.502 182 G HN 0.000 nan 8.290 nan 0.000 0.925