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 2zk9_1_X DATA FIRST_RESID 1 DATA SEQUENCE LASVIPDVAT LNSLFNQIKN ESCGTSTASS PCITFRYPVD GCYARAHKMR DATA SEQUENCE QILMNNGYDC EKQFVYGNLK ASTGTcCVAW SYHVAILVSY KNASGVTEKR DATA SEQUENCE IIDPSLFSSG PVTDTAWRNA CVNTSCGSAS VSSYANTAGN VYYRSPSNSY DATA SEQUENCE LYDNNLINTN CVLTKFSLLS GcSPSPAPDV SSCGF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.864 176.870 -0.011 0.000 1.165 1 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 1 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 2 A N 2.426 125.252 122.820 0.009 0.000 2.331 2 A HA 0.684 5.004 4.320 0.000 0.000 0.320 2 A C 0.646 178.340 177.584 0.183 0.000 1.138 2 A CA 0.138 52.238 52.037 0.106 0.000 0.790 2 A CB 1.315 20.416 19.000 0.168 0.000 1.206 2 A HN 1.109 nan 8.150 nan 0.000 0.470 3 S N 1.042 116.818 115.700 0.126 0.000 2.558 3 S HA 0.179 4.649 4.470 0.000 0.000 0.217 3 S C 0.271 174.930 174.600 0.098 0.000 0.975 3 S CA 0.306 58.572 58.200 0.109 0.000 0.912 3 S CB -0.227 63.015 63.200 0.069 0.000 0.776 3 S HN 0.535 nan 8.310 nan 0.000 0.526 4 V N 2.482 122.461 119.914 0.108 0.000 2.444 4 V HA 0.452 4.572 4.120 0.000 0.000 0.294 4 V C -0.247 175.874 176.094 0.046 0.000 1.022 4 V CA -0.970 61.364 62.300 0.057 0.000 0.850 4 V CB 1.435 33.276 31.823 0.029 0.000 0.992 4 V HN 0.356 nan 8.190 nan 0.000 0.426 5 I N 7.718 128.239 120.570 -0.083 0.000 2.588 5 I HA 0.190 4.360 4.170 0.000 0.000 0.283 5 I C -0.964 175.108 176.117 -0.075 0.000 1.119 5 I CA -1.329 59.785 61.300 -0.309 0.000 1.419 5 I CB 1.427 39.184 38.000 -0.405 0.000 1.394 5 I HN 0.475 nan 8.210 nan 0.000 0.562 6 P HA -0.043 nan 4.420 nan 0.000 0.225 6 P C -0.647 176.677 177.300 0.040 0.000 1.156 6 P CA 1.102 64.224 63.100 0.037 0.000 0.787 6 P CB -0.076 31.669 31.700 0.074 0.000 0.802 7 D N -3.887 116.533 120.400 0.032 0.000 2.710 7 D HA 0.038 4.678 4.640 0.000 0.000 0.276 7 D C 0.528 176.839 176.300 0.019 0.000 1.267 7 D CA -0.855 53.176 54.000 0.052 0.000 0.772 7 D CB 0.350 41.168 40.800 0.030 0.000 1.299 7 D HN -0.352 nan 8.370 nan 0.000 0.421 8 V N 0.350 120.274 119.914 0.017 0.000 2.515 8 V HA -0.082 4.038 4.120 0.000 0.000 0.250 8 V C 2.458 178.494 176.094 -0.097 0.000 1.058 8 V CA 2.357 64.605 62.300 -0.086 0.000 1.064 8 V CB -1.070 30.726 31.823 -0.045 0.000 0.675 8 V HN 0.767 nan 8.190 nan 0.000 0.461 9 A N -0.137 122.655 122.820 -0.047 0.000 1.902 9 A HA -0.202 4.118 4.320 0.000 0.000 0.217 9 A C 2.409 179.969 177.584 -0.040 0.000 1.181 9 A CA 2.436 54.451 52.037 -0.035 0.000 0.623 9 A CB -0.823 18.170 19.000 -0.011 0.000 0.818 9 A HN 0.493 nan 8.150 nan 0.000 0.443 10 T N 0.020 114.546 114.554 -0.046 0.000 2.812 10 T HA -0.090 4.261 4.350 0.000 0.000 0.264 10 T C 1.839 176.476 174.700 -0.104 0.000 1.042 10 T CA 1.333 63.401 62.100 -0.054 0.000 1.140 10 T CB -0.360 68.472 68.868 -0.060 0.000 0.870 10 T HN 0.318 nan 8.240 nan 0.000 0.445 11 L N 2.115 123.238 121.223 -0.166 0.000 2.042 11 L HA -0.114 4.226 4.340 0.000 0.000 0.210 11 L C 1.936 178.736 176.870 -0.117 0.000 1.076 11 L CA 1.745 56.456 54.840 -0.214 0.000 0.749 11 L CB -0.711 41.088 42.059 -0.434 0.000 0.893 11 L HN 0.105 nan 8.230 nan 0.000 0.432 12 N N -0.960 117.680 118.700 -0.100 0.000 2.188 12 N HA -0.165 4.575 4.740 0.000 0.000 0.184 12 N C 2.062 177.602 175.510 0.050 0.000 1.018 12 N CA 1.363 54.398 53.050 -0.025 0.000 0.858 12 N CB -0.453 38.001 38.487 -0.055 0.000 0.989 12 N HN 0.474 nan 8.380 nan 0.000 0.426 13 S N 0.856 116.567 115.700 0.019 0.000 2.359 13 S HA -0.023 4.447 4.470 0.000 0.000 0.224 13 S C 2.012 176.636 174.600 0.041 0.000 1.035 13 S CA 0.809 59.029 58.200 0.033 0.000 1.018 13 S CB -0.273 62.943 63.200 0.026 0.000 0.876 13 S HN 0.226 nan 8.310 nan 0.000 0.448 14 L N -0.136 121.105 121.223 0.030 0.000 2.046 14 L HA -0.033 4.307 4.340 0.000 0.000 0.208 14 L C 2.314 179.201 176.870 0.027 0.000 1.077 14 L CA 1.652 56.509 54.840 0.028 0.000 0.747 14 L CB -0.645 41.417 42.059 0.005 0.000 0.896 14 L HN 0.379 nan 8.230 nan 0.000 0.432 15 F N 1.369 121.282 119.950 -0.062 0.000 2.095 15 F HA -0.276 4.251 4.527 0.000 0.000 0.298 15 F C 2.427 178.208 175.800 -0.032 0.000 1.104 15 F CA 1.780 59.743 58.000 -0.061 0.000 1.232 15 F CB -0.221 38.724 39.000 -0.091 0.000 0.987 15 F HN 0.127 nan 8.300 nan 0.000 0.475 16 N N 0.435 119.168 118.700 0.055 0.000 2.120 16 N HA -0.193 4.547 4.740 0.000 0.000 0.188 16 N C 1.809 177.274 175.510 -0.075 0.000 1.024 16 N CA 1.562 54.606 53.050 -0.010 0.000 0.852 16 N CB -0.630 37.897 38.487 0.067 0.000 1.003 16 N HN 0.527 nan 8.380 nan 0.000 0.424 17 Q N 0.309 120.083 119.800 -0.044 0.000 2.096 17 Q HA -0.037 4.303 4.340 0.000 0.000 0.204 17 Q C 2.129 178.096 176.000 -0.054 0.000 0.982 17 Q CA 0.951 56.736 55.803 -0.031 0.000 0.850 17 Q CB -0.093 28.644 28.738 -0.002 0.000 0.901 17 Q HN 0.405 nan 8.270 nan 0.000 0.422 18 I N 0.549 121.054 120.570 -0.108 0.000 2.179 18 I HA -0.288 3.882 4.170 0.000 0.000 0.242 18 I C 2.473 178.544 176.117 -0.076 0.000 1.088 18 I CA 1.137 62.389 61.300 -0.081 0.000 1.357 18 I CB -0.202 37.713 38.000 -0.141 0.000 1.051 18 I HN 0.127 nan 8.210 nan 0.000 0.409 19 K N 0.840 121.064 120.400 -0.293 0.000 2.097 19 K HA -0.183 4.137 4.320 0.000 0.000 0.206 19 K C 1.767 178.345 176.600 -0.037 0.000 1.049 19 K CA 1.375 57.528 56.287 -0.224 0.000 0.933 19 K CB -0.001 32.282 32.500 -0.361 0.000 0.717 19 K HN 0.233 nan 8.250 nan 0.000 0.442 20 N N 1.126 119.804 118.700 -0.037 0.000 2.443 20 N HA -0.113 4.627 4.740 0.000 0.000 0.184 20 N C 0.624 176.147 175.510 0.022 0.000 1.037 20 N CA 0.841 53.891 53.050 0.001 0.000 0.896 20 N CB 0.096 38.580 38.487 -0.004 0.000 0.959 20 N HN 0.240 nan 8.380 nan 0.000 0.442 21 E N -0.003 120.220 120.200 0.038 0.000 2.465 21 E HA 0.142 4.492 4.350 0.000 0.000 0.191 21 E C -0.153 176.476 176.600 0.048 0.000 1.053 21 E CA -0.032 56.387 56.400 0.032 0.000 0.869 21 E CB 0.066 29.774 29.700 0.013 0.000 0.977 21 E HN 0.067 nan 8.360 nan 0.000 0.483 22 S N 0.964 116.740 115.700 0.127 0.000 2.549 22 S HA 0.049 4.519 4.470 0.000 0.000 0.283 22 S C 0.520 175.169 174.600 0.081 0.000 1.320 22 S CA -0.403 57.908 58.200 0.185 0.000 1.058 22 S CB 0.531 63.894 63.200 0.271 0.000 0.882 22 S HN 0.244 nan 8.310 nan 0.000 0.498 23 C N 2.627 121.956 119.300 0.047 0.000 2.657 23 C HA 0.476 4.936 4.460 0.000 0.000 0.420 23 C C 1.838 176.862 174.990 0.056 0.000 1.323 23 C CA 0.831 59.869 59.018 0.033 0.000 1.894 23 C CB -0.705 27.048 27.740 0.021 0.000 2.681 23 C HN 1.219 nan 8.230 nan 0.000 0.613 24 G N 2.264 111.086 108.800 0.036 0.000 2.258 24 G HA2 -0.202 3.758 3.960 0.000 0.000 0.233 24 G HA3 -0.202 3.758 3.960 0.000 0.000 0.233 24 G C 0.165 175.083 174.900 0.031 0.000 1.006 24 G CA 0.370 45.490 45.100 0.034 0.000 0.620 24 G HN 1.100 nan 8.290 nan 0.000 0.511 25 T N -1.503 113.072 114.554 0.035 0.000 2.909 25 T HA 0.667 5.017 4.350 0.000 0.000 0.289 25 T C 1.005 175.717 174.700 0.019 0.000 1.005 25 T CA 0.732 62.849 62.100 0.029 0.000 1.084 25 T CB 1.909 70.798 68.868 0.034 0.000 0.975 25 T HN 0.285 nan 8.240 nan 0.000 0.509 26 S N 0.532 116.241 115.700 0.016 0.000 2.631 26 S HA 0.050 4.520 4.470 0.000 0.000 0.217 26 S C 2.023 176.629 174.600 0.010 0.000 0.958 26 S CA 0.532 58.738 58.200 0.011 0.000 0.920 26 S CB -0.676 62.529 63.200 0.009 0.000 0.776 26 S HN 0.962 nan 8.310 nan 0.000 0.517 27 T N 1.140 115.701 114.554 0.012 0.000 2.812 27 T HA 0.226 4.576 4.350 0.000 0.000 0.264 27 T C 0.860 175.564 174.700 0.006 0.000 1.042 27 T CA 0.806 62.911 62.100 0.009 0.000 1.140 27 T CB -0.382 68.492 68.868 0.011 0.000 0.870 27 T HN 0.318 nan 8.240 nan 0.000 0.445 28 A N 1.554 124.378 122.820 0.008 0.000 2.520 28 A HA 0.490 4.810 4.320 0.000 0.000 0.235 28 A C 0.630 178.212 177.584 -0.003 0.000 1.065 28 A CA -0.183 51.856 52.037 0.004 0.000 0.764 28 A CB -0.017 18.986 19.000 0.006 0.000 1.002 28 A HN 0.536 nan 8.150 nan 0.000 0.502 29 S N 0.416 116.112 115.700 -0.007 0.000 2.617 29 S HA 0.466 4.936 4.470 0.000 0.000 0.269 29 S C 0.644 175.233 174.600 -0.018 0.000 1.292 29 S CA -0.158 58.035 58.200 -0.011 0.000 1.010 29 S CB 0.838 64.031 63.200 -0.011 0.000 0.944 29 S HN 1.009 nan 8.310 nan 0.000 0.536 30 S N 2.727 118.416 115.700 -0.018 0.000 2.562 30 S HA 0.542 5.012 4.470 0.000 0.000 0.275 30 S C -2.587 171.996 174.600 -0.029 0.000 1.281 30 S CA -1.229 56.957 58.200 -0.024 0.000 1.045 30 S CB 0.355 63.542 63.200 -0.021 0.000 0.962 30 S HN 0.529 nan 8.310 nan 0.000 0.503 31 P HA 0.364 nan 4.420 nan 0.000 0.288 31 P C -0.031 177.238 177.300 -0.052 0.000 1.267 31 P CA -0.750 62.324 63.100 -0.044 0.000 0.815 31 P CB 0.404 32.071 31.700 -0.054 0.000 0.989 32 C N 2.124 121.395 119.300 -0.049 0.000 2.656 32 C HA 0.494 4.954 4.460 0.000 0.000 0.391 32 C C 0.976 175.897 174.990 -0.116 0.000 1.300 32 C CA -1.056 57.925 59.018 -0.061 0.000 2.302 32 C CB -0.817 26.903 27.740 -0.033 0.000 2.655 32 C HN 0.443 nan 8.230 nan 0.000 0.656 33 I N 2.489 122.938 120.570 -0.203 0.000 2.352 33 I HA 0.179 4.349 4.170 0.000 0.000 0.290 33 I C 1.237 177.074 176.117 -0.466 0.000 1.036 33 I CA 0.206 61.240 61.300 -0.443 0.000 1.336 33 I CB 1.125 38.654 38.000 -0.786 0.000 1.407 33 I HN 0.902 nan 8.210 nan 0.000 0.497 34 T N 2.271 116.644 114.554 -0.301 0.000 3.624 34 T HA 0.132 4.482 4.350 0.000 0.000 0.231 34 T C 0.965 175.682 174.700 0.029 0.000 0.865 34 T CA -0.275 61.795 62.100 -0.050 0.000 0.926 34 T CB -0.717 68.220 68.868 0.115 0.000 1.189 34 T HN 0.363 nan 8.240 nan 0.000 0.640 35 F N 2.211 122.218 119.950 0.094 0.000 2.202 35 F HA -0.034 4.493 4.527 0.000 0.000 0.301 35 F C 2.524 178.382 175.800 0.095 0.000 1.082 35 F CA 0.838 58.892 58.000 0.091 0.000 1.313 35 F CB -0.461 38.580 39.000 0.067 0.000 1.024 35 F HN 0.415 nan 8.300 nan 0.000 0.495 36 R N -0.843 119.820 120.500 0.271 0.000 2.316 36 R HA -0.148 4.192 4.340 0.000 0.000 0.202 36 R C -0.057 176.367 176.300 0.206 0.000 1.029 36 R CA 0.806 57.020 56.100 0.190 0.000 1.018 36 R CB -0.761 29.625 30.300 0.143 0.000 0.888 36 R HN 0.309 nan 8.270 nan 0.000 0.471 37 Y N 2.841 123.176 120.300 0.057 0.000 2.919 37 Y HA 0.377 4.927 4.550 0.000 0.000 0.341 37 Y C -2.190 173.728 175.900 0.030 0.000 1.045 37 Y CA -3.638 54.463 58.100 0.002 0.000 1.218 37 Y CB 1.711 40.140 38.460 -0.050 0.000 1.137 37 Y HN -0.059 nan 8.280 nan 0.000 0.577 38 P HA -0.054 nan 4.420 nan 0.000 0.249 38 P C 1.232 178.478 177.300 -0.090 0.000 1.229 38 P CA 0.588 63.670 63.100 -0.030 0.000 0.788 38 P CB 0.680 32.422 31.700 0.070 0.000 1.072 39 V N 0.122 119.686 119.914 -0.583 0.000 2.287 39 V HA -0.134 3.986 4.120 0.000 0.000 0.248 39 V C 1.127 177.113 176.094 -0.179 0.000 1.053 39 V CA 2.117 64.152 62.300 -0.441 0.000 1.027 39 V CB -0.785 30.572 31.823 -0.778 0.000 0.646 39 V HN 0.235 nan 8.190 nan 0.000 0.447 40 D N -3.311 116.885 120.400 -0.340 0.000 2.623 40 D HA 0.493 5.133 4.640 0.000 0.000 0.241 40 D C 0.163 176.499 176.300 0.060 0.000 1.241 40 D CA 0.434 54.387 54.000 -0.079 0.000 0.788 40 D CB 1.656 42.468 40.800 0.019 0.000 1.413 40 D HN 0.288 nan 8.370 nan 0.000 0.429 41 G N 0.677 109.501 108.800 0.040 0.000 2.144 41 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 41 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 41 G C 1.419 176.016 174.900 -0.505 0.000 0.988 41 G CA 0.685 45.604 45.100 -0.302 0.000 0.659 41 G HN 1.049 nan 8.290 nan 0.000 0.522 42 C N -0.438 118.662 119.300 -0.334 0.000 2.413 42 C HA -0.007 4.453 4.460 0.000 0.000 0.277 42 C C 2.518 177.399 174.990 -0.181 0.000 1.265 42 C CA 1.830 60.741 59.018 -0.178 0.000 1.752 42 C CB -1.871 25.781 27.740 -0.147 0.000 1.998 42 C HN 1.044 nan 8.230 nan 0.000 0.489 43 Y N 2.412 122.683 120.300 -0.047 0.000 2.165 43 Y HA 0.101 4.651 4.550 0.000 0.000 0.286 43 Y C 2.579 178.420 175.900 -0.098 0.000 1.155 43 Y CA 1.167 59.180 58.100 -0.146 0.000 1.164 43 Y CB -1.517 36.755 38.460 -0.314 0.000 0.978 43 Y HN 0.279 nan 8.280 nan 0.000 0.513 44 A N 1.448 124.036 122.820 -0.386 0.000 1.898 44 A HA -0.107 4.213 4.320 0.000 0.000 0.216 44 A C 2.328 179.915 177.584 0.004 0.000 1.181 44 A CA 1.364 53.397 52.037 -0.006 0.000 0.620 44 A CB -0.620 18.279 19.000 -0.168 0.000 0.819 44 A HN 0.511 nan 8.150 nan 0.000 0.442 45 R N -0.334 120.103 120.500 -0.106 0.000 2.091 45 R HA -0.124 4.216 4.340 0.000 0.000 0.238 45 R C 2.449 178.765 176.300 0.028 0.000 1.136 45 R CA 1.307 57.353 56.100 -0.089 0.000 0.959 45 R CB -0.521 29.723 30.300 -0.093 0.000 0.856 45 R HN 0.506 nan 8.270 nan 0.000 0.437 46 A N 0.471 123.323 122.820 0.054 0.000 1.898 46 A HA -0.199 4.121 4.320 0.000 0.000 0.216 46 A C 1.850 179.536 177.584 0.169 0.000 1.181 46 A CA 1.533 53.613 52.037 0.072 0.000 0.620 46 A CB -0.600 18.388 19.000 -0.019 0.000 0.819 46 A HN 0.290 nan 8.150 nan 0.000 0.442 47 H N -0.672 118.477 119.070 0.131 0.000 2.423 47 H HA -0.001 4.555 4.556 0.000 0.000 0.297 47 H C 1.984 177.372 175.328 0.101 0.000 1.075 47 H CA 1.784 57.941 56.048 0.182 0.000 1.342 47 H CB 0.072 30.060 29.762 0.377 0.000 1.395 47 H HN 0.399 nan 8.280 nan 0.000 0.530 48 K N -0.035 120.447 120.400 0.136 0.000 2.103 48 K HA -0.039 4.281 4.320 0.000 0.000 0.204 48 K C 2.100 178.710 176.600 0.017 0.000 1.052 48 K CA 1.190 57.498 56.287 0.033 0.000 0.945 48 K CB -0.119 32.375 32.500 -0.011 0.000 0.722 48 K HN 0.260 nan 8.250 nan 0.000 0.443 49 M N -0.167 119.462 119.600 0.047 0.000 2.108 49 M HA -0.179 4.301 4.480 0.000 0.000 0.261 49 M C 2.321 178.636 176.300 0.026 0.000 1.066 49 M CA 1.764 57.098 55.300 0.057 0.000 1.107 49 M CB -0.318 32.339 32.600 0.095 0.000 1.356 49 M HN 0.138 nan 8.290 nan 0.000 0.406 50 R N 0.558 121.064 120.500 0.010 0.000 2.096 50 R HA -0.211 4.129 4.340 0.000 0.000 0.235 50 R C 2.172 178.446 176.300 -0.043 0.000 1.127 50 R CA 1.802 57.890 56.100 -0.020 0.000 0.968 50 R CB -0.290 29.980 30.300 -0.051 0.000 0.861 50 R HN 0.459 nan 8.270 nan 0.000 0.440 51 Q N 0.495 120.254 119.800 -0.068 0.000 2.084 51 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 51 Q C 2.041 178.030 176.000 -0.019 0.000 0.978 51 Q CA 1.860 57.628 55.803 -0.058 0.000 0.844 51 Q CB -0.079 28.624 28.738 -0.058 0.000 0.898 51 Q HN 0.494 nan 8.270 nan 0.000 0.426 52 I N 0.339 120.907 120.570 -0.002 0.000 2.226 52 I HA -0.295 3.875 4.170 0.000 0.000 0.245 52 I C 2.060 178.200 176.117 0.039 0.000 1.100 52 I CA 0.604 61.912 61.300 0.014 0.000 1.374 52 I CB -0.188 37.822 38.000 0.016 0.000 1.057 52 I HN 0.236 nan 8.210 nan 0.000 0.413 53 L N -0.146 121.109 121.223 0.053 0.000 2.046 53 L HA -0.212 4.128 4.340 0.000 0.000 0.208 53 L C 2.523 179.453 176.870 0.100 0.000 1.077 53 L CA 1.995 56.904 54.840 0.115 0.000 0.747 53 L CB -0.546 41.581 42.059 0.114 0.000 0.896 53 L HN 0.202 nan 8.230 nan 0.000 0.432 54 M N -1.261 118.360 119.600 0.035 0.000 2.175 54 M HA -0.183 4.297 4.480 0.000 0.000 0.264 54 M C 1.862 178.146 176.300 -0.028 0.000 1.063 54 M CA 1.114 56.411 55.300 -0.004 0.000 1.119 54 M CB -0.490 32.097 32.600 -0.022 0.000 1.377 54 M HN 0.265 nan 8.290 nan 0.000 0.415 55 N N 0.907 119.599 118.700 -0.014 0.000 2.192 55 N HA -0.138 4.602 4.740 0.000 0.000 0.188 55 N C 0.957 176.448 175.510 -0.031 0.000 1.013 55 N CA 1.106 54.144 53.050 -0.020 0.000 0.863 55 N CB -0.525 37.957 38.487 -0.007 0.000 0.990 55 N HN 0.446 nan 8.380 nan 0.000 0.430 56 N N -0.349 118.343 118.700 -0.015 0.000 2.322 56 N HA 0.088 4.828 4.740 0.000 0.000 0.194 56 N C 0.771 176.110 175.510 -0.285 0.000 1.126 56 N CA 0.631 53.657 53.050 -0.039 0.000 0.845 56 N CB 0.933 39.497 38.487 0.128 0.000 0.976 56 N HN 0.305 nan 8.380 nan 0.000 0.475 57 G N 0.356 108.978 108.800 -0.297 0.000 2.159 57 G HA2 -0.242 3.718 3.960 0.000 0.000 0.227 57 G HA3 -0.242 3.718 3.960 0.000 0.000 0.227 57 G C -0.448 174.111 174.900 -0.567 0.000 0.986 57 G CA -0.256 44.575 45.100 -0.448 0.000 0.651 57 G HN 0.359 nan 8.290 nan 0.000 0.523 58 Y N 0.092 120.395 120.300 0.004 0.000 2.509 58 Y HA 0.715 5.265 4.550 0.000 0.000 0.341 58 Y C 0.291 176.194 175.900 0.005 0.000 1.038 58 Y CA -1.024 57.081 58.100 0.009 0.000 1.089 58 Y CB 1.780 40.248 38.460 0.014 0.000 1.241 58 Y HN 0.078 nan 8.280 nan 0.000 0.468 59 D N 0.212 120.719 120.400 0.178 0.000 2.525 59 D HA 0.698 5.338 4.640 0.000 0.000 0.249 59 D C -1.047 175.313 176.300 0.099 0.000 1.072 59 D CA -0.289 53.775 54.000 0.105 0.000 1.067 59 D CB 1.898 42.741 40.800 0.071 0.000 1.282 59 D HN 0.726 nan 8.370 nan 0.000 0.587 60 C N -1.421 117.918 119.300 0.064 0.000 3.336 60 C HA 0.735 5.195 4.460 0.000 0.000 0.339 60 C C -0.308 174.704 174.990 0.036 0.000 1.468 60 C CA -0.792 58.251 59.018 0.041 0.000 1.287 60 C CB 0.757 28.508 27.740 0.019 0.000 1.682 60 C HN 0.611 nan 8.230 nan 0.000 0.451 61 E N 0.628 120.838 120.200 0.016 0.000 2.280 61 E HA 0.494 4.844 4.350 0.000 0.000 0.261 61 E C -0.550 176.036 176.600 -0.024 0.000 1.088 61 E CA -0.641 55.769 56.400 0.016 0.000 0.915 61 E CB 0.766 30.479 29.700 0.020 0.000 1.141 61 E HN 0.432 nan 8.360 nan 0.000 0.433 62 K N 1.460 121.847 120.400 -0.021 0.000 2.123 62 K HA 0.266 4.586 4.320 0.000 0.000 0.259 62 K C -0.776 175.747 176.600 -0.129 0.000 0.960 62 K CA -0.496 55.700 56.287 -0.151 0.000 0.872 62 K CB 1.682 34.060 32.500 -0.204 0.000 1.079 62 K HN 0.436 nan 8.250 nan 0.000 0.440 63 Q N 2.063 121.698 119.800 -0.275 0.000 2.331 63 Q HA 0.399 4.739 4.340 0.000 0.000 0.267 63 Q C -1.414 174.499 176.000 -0.145 0.000 1.006 63 Q CA -0.537 55.215 55.803 -0.084 0.000 0.818 63 Q CB 0.835 29.538 28.738 -0.057 0.000 1.276 63 Q HN 0.367 nan 8.270 nan 0.000 0.450 64 F N 2.419 122.460 119.950 0.152 0.000 2.420 64 F HA 0.546 5.073 4.527 0.000 0.000 0.342 64 F C -0.141 175.667 175.800 0.014 0.000 1.113 64 F CA -0.733 57.288 58.000 0.034 0.000 1.059 64 F CB 1.774 40.709 39.000 -0.109 0.000 1.128 64 F HN 0.281 nan 8.300 nan 0.000 0.475 65 V N 5.001 124.936 119.914 0.034 0.000 2.680 65 V HA 0.607 4.727 4.120 0.000 0.000 0.309 65 V C -1.675 174.329 176.094 -0.150 0.000 1.052 65 V CA -0.746 61.584 62.300 0.050 0.000 0.908 65 V CB 1.777 33.620 31.823 0.033 0.000 1.001 65 V HN 0.633 nan 8.190 nan 0.000 0.431 66 Y N 4.288 124.766 120.300 0.298 0.000 2.512 66 Y HA 0.952 5.502 4.550 0.000 0.000 0.348 66 Y C 0.614 176.636 175.900 0.204 0.000 0.990 66 Y CA 0.186 58.448 58.100 0.270 0.000 1.033 66 Y CB 2.519 41.107 38.460 0.214 0.000 1.259 66 Y HN 1.058 nan 8.280 nan 0.000 0.461 67 G N 1.201 110.202 108.800 0.336 0.000 2.368 67 G HA2 -0.011 3.949 3.960 0.000 0.000 0.269 67 G HA3 -0.011 3.949 3.960 0.000 0.000 0.269 67 G C -1.765 173.244 174.900 0.182 0.000 1.291 67 G CA -1.205 44.030 45.100 0.225 0.000 0.903 67 G HN 0.506 nan 8.290 nan 0.000 0.483 68 N N 1.114 119.889 118.700 0.125 0.000 2.968 68 N HA 0.408 5.148 4.740 0.000 0.000 0.271 68 N C 0.015 175.565 175.510 0.066 0.000 1.174 68 N CA -0.158 52.945 53.050 0.088 0.000 1.096 68 N CB -0.600 37.922 38.487 0.057 0.000 1.403 68 N HN 0.484 nan 8.380 nan 0.000 0.522 69 L N 1.843 123.124 121.223 0.096 0.000 2.357 69 L HA 0.524 4.864 4.340 0.000 0.000 0.273 69 L C 0.338 177.163 176.870 -0.074 0.000 1.080 69 L CA -0.681 54.200 54.840 0.070 0.000 0.803 69 L CB 0.989 43.188 42.059 0.234 0.000 1.174 69 L HN 0.156 nan 8.230 nan 0.000 0.443 70 K N 2.228 122.517 120.400 -0.185 0.000 2.501 70 K HA 0.803 5.123 4.320 0.000 0.000 0.252 70 K C -1.352 174.988 176.600 -0.433 0.000 0.934 70 K CA -0.520 55.568 56.287 -0.333 0.000 0.797 70 K CB 2.543 34.919 32.500 -0.207 0.000 1.270 70 K HN 0.692 nan 8.250 nan 0.000 0.431 71 A N 0.787 123.223 122.820 -0.640 0.000 2.539 71 A HA 0.722 5.042 4.320 0.000 0.000 0.296 71 A C -1.087 176.229 177.584 -0.447 0.000 1.073 71 A CA -0.617 51.077 52.037 -0.572 0.000 0.700 71 A CB 1.931 20.432 19.000 -0.832 0.000 1.296 71 A HN 0.484 nan 8.150 nan 0.000 0.405 72 S N -0.598 114.914 115.700 -0.313 0.000 2.503 72 S HA 0.563 5.033 4.470 0.000 0.000 0.301 72 S C 1.020 175.501 174.600 -0.197 0.000 1.087 72 S CA 0.314 58.374 58.200 -0.235 0.000 1.042 72 S CB 1.276 64.368 63.200 -0.180 0.000 1.043 72 S HN 1.427 nan 8.310 nan 0.000 0.489 73 T N 0.753 115.214 114.554 -0.154 0.000 3.081 73 T HA 0.370 4.720 4.350 0.000 0.000 0.250 73 T C 1.431 176.076 174.700 -0.092 0.000 1.100 73 T CA 0.842 62.876 62.100 -0.111 0.000 1.038 73 T CB -0.104 68.719 68.868 -0.075 0.000 0.962 73 T HN 1.574 nan 8.240 nan 0.000 0.516 74 G N 0.280 109.023 108.800 -0.095 0.000 2.254 74 G HA2 -0.276 3.684 3.960 0.000 0.000 0.225 74 G HA3 -0.276 3.684 3.960 0.000 0.000 0.225 74 G C 0.966 175.831 174.900 -0.059 0.000 1.003 74 G CA 0.510 45.567 45.100 -0.072 0.000 0.622 74 G HN 0.548 nan 8.290 nan 0.000 0.507 75 T N -0.604 113.914 114.554 -0.060 0.000 2.999 75 T HA 0.409 4.759 4.350 0.000 0.000 0.247 75 T C 0.796 175.461 174.700 -0.059 0.000 1.012 75 T CA 1.532 63.602 62.100 -0.049 0.000 1.048 75 T CB 0.484 69.331 68.868 -0.035 0.000 1.020 75 T HN 1.736 nan 8.240 nan 0.000 0.478 76 c N -0.052 118.500 118.600 -0.080 0.000 3.292 76 c HA 0.764 5.334 4.570 0.000 0.000 0.338 76 c C -0.987 173.019 174.090 -0.140 0.000 1.323 76 c CA -1.903 54.369 56.329 -0.095 0.000 1.232 76 c CB 0.487 42.950 42.510 -0.078 0.000 1.517 76 c HN 0.344 nan 8.230 nan 0.000 0.470 77 C N 1.812 121.016 119.300 -0.160 0.000 2.391 77 C HA 0.934 5.394 4.460 0.000 0.000 0.339 77 C C 0.434 175.261 174.990 -0.272 0.000 1.205 77 C CA -0.176 58.707 59.018 -0.224 0.000 1.937 77 C CB 0.920 28.544 27.740 -0.193 0.000 2.341 77 C HN 1.125 nan 8.230 nan 0.000 0.516 78 V N 0.106 119.765 119.914 -0.424 0.000 3.001 78 V HA 1.006 5.126 4.120 0.000 0.000 0.314 78 V C -0.265 175.438 176.094 -0.651 0.000 1.099 78 V CA -0.618 61.369 62.300 -0.522 0.000 0.989 78 V CB 1.531 32.963 31.823 -0.651 0.000 1.040 78 V HN 1.150 nan 8.190 nan 0.000 0.434 79 A N 2.871 125.395 122.820 -0.493 0.000 2.342 79 A HA 0.923 5.243 4.320 0.000 0.000 0.323 79 A C -1.336 176.131 177.584 -0.196 0.000 1.125 79 A CA -0.496 51.334 52.037 -0.345 0.000 0.785 79 A CB 1.169 20.077 19.000 -0.153 0.000 1.221 79 A HN 0.880 nan 8.150 nan 0.000 0.463 80 W N 0.315 121.567 121.300 -0.081 0.000 3.033 80 W HA 0.424 5.084 4.660 0.000 0.000 0.336 80 W C 0.874 177.403 176.519 0.016 0.000 1.173 80 W CA -0.621 56.683 57.345 -0.067 0.000 1.185 80 W CB 1.876 31.249 29.460 -0.144 0.000 1.425 80 W HN 0.844 nan 8.180 nan 0.000 0.536 81 S N 0.079 115.975 115.700 0.325 0.000 2.486 81 S HA 0.102 4.572 4.470 0.000 0.000 0.220 81 S C -0.129 174.730 174.600 0.432 0.000 1.011 81 S CA 0.681 59.081 58.200 0.333 0.000 0.921 81 S CB -0.010 63.387 63.200 0.328 0.000 0.785 81 S HN 0.430 nan 8.310 nan 0.000 0.517 82 Y N -0.682 119.750 120.300 0.220 0.000 2.638 82 Y HA 0.799 5.349 4.550 0.000 0.000 0.335 82 Y C -1.075 174.817 175.900 -0.013 0.000 1.155 82 Y CA -1.543 56.621 58.100 0.107 0.000 1.046 82 Y CB 0.478 39.013 38.460 0.125 0.000 1.303 82 Y HN 0.133 nan 8.280 nan 0.000 0.460 83 H N 0.601 119.497 119.070 -0.291 0.000 2.985 83 H HA 0.818 5.374 4.556 0.000 0.000 0.360 83 H C -1.990 173.323 175.328 -0.024 0.000 1.221 83 H CA -0.903 54.829 56.048 -0.527 0.000 1.121 83 H CB 2.275 31.633 29.762 -0.674 0.000 1.854 83 H HN 0.920 nan 8.280 nan 0.000 0.551 84 V N 1.852 121.432 119.914 -0.557 0.000 3.012 84 V HA 0.922 5.042 4.120 0.000 0.000 0.307 84 V C -1.454 174.329 176.094 -0.518 0.000 1.166 84 V CA 0.334 62.365 62.300 -0.448 0.000 0.974 84 V CB 1.449 32.919 31.823 -0.589 0.000 1.040 84 V HN 1.215 nan 8.190 nan 0.000 0.428 85 A N 5.085 127.595 122.820 -0.516 0.000 2.568 85 A HA 0.866 5.187 4.320 0.000 0.000 0.291 85 A C -0.837 176.467 177.584 -0.466 0.000 1.159 85 A CA -0.386 51.363 52.037 -0.480 0.000 0.679 85 A CB 1.435 20.072 19.000 -0.605 0.000 1.285 85 A HN 1.766 nan 8.150 nan 0.000 0.428 86 I N -1.188 119.194 120.570 -0.314 0.000 2.472 86 I HA 0.710 4.880 4.170 0.000 0.000 0.290 86 I C -0.736 175.220 176.117 -0.269 0.000 1.016 86 I CA -0.558 60.609 61.300 -0.222 0.000 1.348 86 I CB 1.113 39.055 38.000 -0.097 0.000 1.417 86 I HN 0.464 nan 8.210 nan 0.000 0.521 87 L N 8.293 129.397 121.223 -0.198 0.000 2.324 87 L HA 0.508 4.848 4.340 0.000 0.000 0.274 87 L C -0.372 176.458 176.870 -0.065 0.000 1.012 87 L CA -0.516 54.228 54.840 -0.160 0.000 0.859 87 L CB 1.265 43.239 42.059 -0.142 0.000 1.224 87 L HN 0.630 nan 8.230 nan 0.000 0.429 88 V N 1.664 121.556 119.914 -0.037 0.000 2.472 88 V HA 0.730 4.850 4.120 0.000 0.000 0.290 88 V C 0.183 176.335 176.094 0.096 0.000 1.037 88 V CA -0.315 61.996 62.300 0.017 0.000 0.908 88 V CB 1.445 33.269 31.823 0.001 0.000 0.985 88 V HN 0.738 nan 8.190 nan 0.000 0.454 89 S N 4.638 120.382 115.700 0.074 0.000 2.489 89 S HA 0.847 5.317 4.470 0.000 0.000 0.291 89 S C -0.837 173.823 174.600 0.100 0.000 1.151 89 S CA -0.382 57.845 58.200 0.045 0.000 1.082 89 S CB 0.963 64.158 63.200 -0.010 0.000 1.019 89 S HN 1.126 nan 8.310 nan 0.000 0.492 90 Y N -0.276 119.981 120.300 -0.072 0.000 2.609 90 Y HA 0.643 5.193 4.550 0.000 0.000 0.336 90 Y C -1.120 174.745 175.900 -0.057 0.000 1.129 90 Y CA -1.485 56.564 58.100 -0.085 0.000 1.040 90 Y CB 0.622 39.016 38.460 -0.109 0.000 1.310 90 Y HN 0.162 nan 8.280 nan 0.000 0.460 91 K N 3.143 123.534 120.400 -0.016 0.000 2.258 91 K HA 0.203 4.523 4.320 0.000 0.000 0.284 91 K C -0.294 176.327 176.600 0.034 0.000 1.051 91 K CA -0.353 55.897 56.287 -0.060 0.000 0.923 91 K CB 0.833 33.328 32.500 -0.008 0.000 1.046 91 K HN 1.003 nan 8.250 nan 0.000 0.474 92 N N 0.871 119.542 118.700 -0.048 0.000 2.322 92 N HA 0.056 4.796 4.740 0.000 0.000 0.270 92 N C 0.854 176.386 175.510 0.037 0.000 1.286 92 N CA 0.151 53.229 53.050 0.048 0.000 0.948 92 N CB 0.009 38.495 38.487 -0.001 0.000 1.164 92 N HN 0.344 nan 8.380 nan 0.000 0.551 93 A N -0.876 121.966 122.820 0.037 0.000 2.076 93 A HA -0.112 4.208 4.320 0.000 0.000 0.220 93 A C 1.594 179.184 177.584 0.010 0.000 1.160 93 A CA 1.908 53.958 52.037 0.022 0.000 0.653 93 A CB -1.049 17.961 19.000 0.017 0.000 0.801 93 A HN 0.833 nan 8.150 nan 0.000 0.455 94 S N -2.862 112.839 115.700 0.002 0.000 2.602 94 S HA 0.453 4.923 4.470 0.000 0.000 0.240 94 S C 1.085 175.679 174.600 -0.010 0.000 0.992 94 S CA 0.830 59.028 58.200 -0.004 0.000 0.971 94 S CB -0.069 63.127 63.200 -0.007 0.000 0.855 94 S HN 1.871 nan 8.310 nan 0.000 0.481 95 G N 0.487 109.280 108.800 -0.012 0.000 2.141 95 G HA2 -0.220 3.740 3.960 0.000 0.000 0.242 95 G HA3 -0.220 3.740 3.960 0.000 0.000 0.242 95 G C -0.078 174.801 174.900 -0.036 0.000 0.982 95 G CA 0.003 45.093 45.100 -0.017 0.000 0.662 95 G HN 0.702 nan 8.290 nan 0.000 0.527 96 V N 1.316 121.198 119.914 -0.054 0.000 2.481 96 V HA 0.567 4.687 4.120 0.000 0.000 0.286 96 V C 0.945 176.955 176.094 -0.140 0.000 1.042 96 V CA -0.102 62.153 62.300 -0.075 0.000 0.928 96 V CB 1.653 33.438 31.823 -0.064 0.000 0.986 96 V HN 0.295 nan 8.190 nan 0.000 0.462 97 T N 5.451 119.917 114.554 -0.146 0.000 2.851 97 T HA 0.340 4.691 4.350 0.000 0.000 0.298 97 T C -0.130 174.394 174.700 -0.293 0.000 0.977 97 T CA -0.144 61.819 62.100 -0.229 0.000 1.126 97 T CB 0.376 69.157 68.868 -0.144 0.000 0.916 97 T HN 0.744 nan 8.240 nan 0.000 0.529 98 E N 1.777 121.655 120.200 -0.536 0.000 2.320 98 E HA 0.535 4.885 4.350 0.000 0.000 0.264 98 E C -0.648 175.660 176.600 -0.488 0.000 0.923 98 E CA -1.086 54.987 56.400 -0.545 0.000 0.796 98 E CB 2.103 31.404 29.700 -0.665 0.000 1.262 98 E HN 0.407 nan 8.360 nan 0.000 0.428 99 K N 1.387 121.691 120.400 -0.159 0.000 2.375 99 K HA 0.563 4.883 4.320 0.000 0.000 0.249 99 K C -0.712 175.958 176.600 0.116 0.000 0.942 99 K CA -1.034 55.260 56.287 0.013 0.000 0.806 99 K CB 1.908 34.398 32.500 -0.016 0.000 1.227 99 K HN 0.206 nan 8.250 nan 0.000 0.430 100 R N 1.653 122.228 120.500 0.125 0.000 2.698 100 R HA 0.450 4.790 4.340 0.000 0.000 0.275 100 R C -0.532 175.702 176.300 -0.110 0.000 1.001 100 R CA -0.928 55.171 56.100 -0.002 0.000 0.896 100 R CB 1.317 31.600 30.300 -0.029 0.000 1.218 100 R HN 0.554 nan 8.270 nan 0.000 0.462 101 I N 3.452 123.895 120.570 -0.211 0.000 2.529 101 I HA 0.273 4.443 4.170 0.000 0.000 0.284 101 I C 0.673 176.649 176.117 -0.236 0.000 1.082 101 I CA -0.242 60.847 61.300 -0.352 0.000 1.406 101 I CB 0.586 38.201 38.000 -0.641 0.000 1.405 101 I HN 0.415 nan 8.210 nan 0.000 0.548 102 I N 5.399 125.859 120.570 -0.185 0.000 2.355 102 I HA 0.235 4.405 4.170 0.000 0.000 0.288 102 I C -0.518 175.572 176.117 -0.045 0.000 0.999 102 I CA -0.147 61.141 61.300 -0.020 0.000 1.163 102 I CB 1.396 39.433 38.000 0.062 0.000 1.316 102 I HN 0.445 nan 8.210 nan 0.000 0.454 103 D N 8.702 129.145 120.400 0.071 0.000 2.411 103 D HA 0.252 4.892 4.640 0.000 0.000 0.239 103 D C -2.247 174.121 176.300 0.114 0.000 1.307 103 D CA -1.570 52.512 54.000 0.137 0.000 0.930 103 D CB 1.732 42.739 40.800 0.345 0.000 1.395 103 D HN 0.077 nan 8.370 nan 0.000 0.536 104 P HA -0.010 nan 4.420 nan 0.000 0.231 104 P C 1.230 178.367 177.300 -0.273 0.000 1.158 104 P CA 0.521 63.346 63.100 -0.459 0.000 0.763 104 P CB 0.434 31.392 31.700 -1.236 0.000 0.805 105 S N -1.169 114.525 115.700 -0.011 0.000 2.419 105 S HA -0.019 4.451 4.470 0.000 0.000 0.233 105 S C 1.475 176.144 174.600 0.115 0.000 1.016 105 S CA 1.036 59.361 58.200 0.209 0.000 0.974 105 S CB -0.470 62.965 63.200 0.391 0.000 0.786 105 S HN 0.183 nan 8.310 nan 0.000 0.492 106 L N -2.061 119.229 121.223 0.112 0.000 2.653 106 L HA 0.378 4.718 4.340 0.000 0.000 0.230 106 L C -0.706 175.873 176.870 -0.485 0.000 1.055 106 L CA 0.300 55.049 54.840 -0.151 0.000 0.880 106 L CB 0.488 42.531 42.059 -0.028 0.000 1.195 106 L HN 0.148 nan 8.230 nan 0.000 0.492 107 F N -0.800 119.217 119.950 0.110 0.000 2.810 107 F HA 0.257 4.784 4.527 0.000 0.000 0.373 107 F C 1.044 176.891 175.800 0.079 0.000 1.174 107 F CA -0.283 57.764 58.000 0.079 0.000 1.141 107 F CB 1.545 40.599 39.000 0.090 0.000 1.420 107 F HN -0.320 nan 8.300 nan 0.000 0.518 108 S N 0.467 116.267 115.700 0.167 0.000 2.522 108 S HA -0.076 4.394 4.470 0.000 0.000 0.227 108 S C 1.791 176.550 174.600 0.265 0.000 0.986 108 S CA 1.469 59.762 58.200 0.155 0.000 0.929 108 S CB 0.114 63.354 63.200 0.068 0.000 0.769 108 S HN 0.521 nan 8.310 nan 0.000 0.529 109 S N -0.233 115.564 115.700 0.162 0.000 2.492 109 S HA 0.516 4.986 4.470 0.000 0.000 0.218 109 S C 0.656 175.064 174.600 -0.319 0.000 1.016 109 S CA 0.297 58.518 58.200 0.034 0.000 0.916 109 S CB 0.849 64.052 63.200 0.005 0.000 0.791 109 S HN 0.709 nan 8.310 nan 0.000 0.513 110 G N 1.128 109.546 108.800 -0.637 0.000 2.349 110 G HA2 0.434 4.394 3.960 0.000 0.000 0.294 110 G HA3 0.434 4.394 3.960 0.000 0.000 0.294 110 G C -3.577 170.838 174.900 -0.809 0.000 1.380 110 G CA -0.976 43.325 45.100 -1.331 0.000 0.811 110 G HN -0.135 nan 8.290 nan 0.000 0.519 111 P HA 0.439 nan 4.420 nan 0.000 0.269 111 P C 0.001 177.118 177.300 -0.304 0.000 1.215 111 P CA -0.221 62.683 63.100 -0.327 0.000 0.780 111 P CB 1.292 32.816 31.700 -0.293 0.000 0.898 112 V N -1.664 118.074 119.914 -0.293 0.000 3.130 112 V HA 0.735 4.855 4.120 0.000 0.000 0.310 112 V C -0.065 175.893 176.094 -0.227 0.000 1.158 112 V CA -0.954 61.142 62.300 -0.339 0.000 1.029 112 V CB 1.298 32.706 31.823 -0.691 0.000 1.057 112 V HN 0.641 nan 8.190 nan 0.000 0.436 113 T N -0.558 113.895 114.554 -0.169 0.000 2.856 113 T HA 0.149 4.499 4.350 0.000 0.000 0.306 113 T C 0.868 175.535 174.700 -0.054 0.000 1.062 113 T CA 0.587 62.635 62.100 -0.087 0.000 1.083 113 T CB 0.695 69.531 68.868 -0.052 0.000 0.984 113 T HN 1.066 nan 8.240 nan 0.000 0.542 114 D N 0.951 121.341 120.400 -0.017 0.000 2.178 114 D HA -0.171 4.469 4.640 0.000 0.000 0.202 114 D C 1.927 178.291 176.300 0.108 0.000 0.974 114 D CA 1.768 55.809 54.000 0.069 0.000 0.841 114 D CB -1.178 39.639 40.800 0.030 0.000 0.953 114 D HN 0.746 nan 8.370 nan 0.000 0.478 115 T N -1.605 112.963 114.554 0.024 0.000 2.821 115 T HA 0.107 4.457 4.350 0.000 0.000 0.267 115 T C 2.224 176.946 174.700 0.037 0.000 1.046 115 T CA 1.397 63.500 62.100 0.005 0.000 1.139 115 T CB -0.597 68.267 68.868 -0.006 0.000 0.871 115 T HN 0.239 nan 8.240 nan 0.000 0.454 116 A N 0.524 123.359 122.820 0.025 0.000 1.933 116 A HA 0.023 4.343 4.320 0.000 0.000 0.218 116 A C 2.046 179.726 177.584 0.161 0.000 1.175 116 A CA 1.399 53.459 52.037 0.037 0.000 0.628 116 A CB -1.372 17.570 19.000 -0.096 0.000 0.814 116 A HN 0.741 nan 8.150 nan 0.000 0.444 117 W N 0.821 122.080 121.300 -0.068 0.000 2.354 117 W HA -0.164 4.496 4.660 0.000 0.000 0.315 117 W C 2.365 178.992 176.519 0.181 0.000 1.206 117 W CA 2.001 59.420 57.345 0.123 0.000 1.290 117 W CB -0.252 29.218 29.460 0.017 0.000 1.152 117 W HN 0.224 nan 8.180 nan 0.000 0.489 118 R N 0.007 120.531 120.500 0.040 0.000 2.096 118 R HA -0.210 4.130 4.340 0.000 0.000 0.235 118 R C 2.205 178.431 176.300 -0.123 0.000 1.127 118 R CA 1.526 57.501 56.100 -0.208 0.000 0.968 118 R CB -1.143 29.078 30.300 -0.132 0.000 0.861 118 R HN 0.400 nan 8.270 nan 0.000 0.440 119 N N 0.880 119.570 118.700 -0.016 0.000 2.223 119 N HA -0.136 4.604 4.740 0.000 0.000 0.185 119 N C 1.507 177.017 175.510 0.000 0.000 1.016 119 N CA 1.145 54.197 53.050 0.004 0.000 0.863 119 N CB 0.076 38.586 38.487 0.038 0.000 0.983 119 N HN 0.191 nan 8.380 nan 0.000 0.429 120 A N 0.047 122.896 122.820 0.047 0.000 2.121 120 A HA -0.045 4.275 4.320 0.000 0.000 0.218 120 A C 2.235 179.749 177.584 -0.116 0.000 1.154 120 A CA 0.570 52.599 52.037 -0.013 0.000 0.679 120 A CB -0.512 18.520 19.000 0.053 0.000 0.795 120 A HN 0.559 nan 8.150 nan 0.000 0.458 121 C N -0.732 118.479 119.300 -0.148 0.000 2.626 121 C HA 0.245 4.705 4.460 0.000 0.000 0.266 121 C C 1.214 176.152 174.990 -0.086 0.000 1.317 121 C CA 0.544 59.495 59.018 -0.111 0.000 1.716 121 C CB -1.320 26.322 27.740 -0.164 0.000 1.819 121 C HN 0.577 nan 8.230 nan 0.000 0.578 122 V N -0.861 119.002 119.914 -0.084 0.000 2.562 122 V HA 0.363 4.483 4.120 0.000 0.000 0.274 122 V C -0.458 175.593 176.094 -0.072 0.000 1.075 122 V CA -0.344 61.919 62.300 -0.061 0.000 1.204 122 V CB -0.533 31.276 31.823 -0.024 0.000 1.478 122 V HN 0.322 nan 8.190 nan 0.000 0.622 123 N N 2.439 121.073 118.700 -0.111 0.000 2.402 123 N HA 0.122 4.862 4.740 0.000 0.000 0.252 123 N C 1.375 176.826 175.510 -0.098 0.000 1.118 123 N CA 0.752 53.737 53.050 -0.108 0.000 0.945 123 N CB 1.867 40.264 38.487 -0.151 0.000 1.147 123 N HN 0.750 nan 8.380 nan 0.000 0.495 124 T N -0.688 113.824 114.554 -0.069 0.000 3.160 124 T HA -0.101 4.249 4.350 0.000 0.000 0.257 124 T C 1.630 176.293 174.700 -0.063 0.000 1.147 124 T CA 0.725 62.789 62.100 -0.059 0.000 1.064 124 T CB -0.324 68.521 68.868 -0.039 0.000 0.949 124 T HN 0.401 nan 8.240 nan 0.000 0.526 125 S N -0.101 115.555 115.700 -0.072 0.000 2.547 125 S HA -0.024 4.446 4.470 0.000 0.000 0.235 125 S C 1.376 175.923 174.600 -0.088 0.000 0.980 125 S CA 0.095 58.252 58.200 -0.073 0.000 0.941 125 S CB -1.032 62.124 63.200 -0.074 0.000 0.763 125 S HN 0.658 nan 8.310 nan 0.000 0.532 126 C N 1.716 120.953 119.300 -0.105 0.000 2.863 126 C HA 0.745 5.205 4.460 0.000 0.000 0.284 126 C C 1.446 176.376 174.990 -0.100 0.000 1.426 126 C CA -0.438 58.508 59.018 -0.120 0.000 1.782 126 C CB -1.330 26.306 27.740 -0.172 0.000 2.554 126 C HN 0.952 nan 8.230 nan 0.000 0.566 127 G N 1.581 110.335 108.800 -0.076 0.000 2.610 127 G HA2 -0.036 3.924 3.960 0.000 0.000 0.304 127 G HA3 -0.036 3.924 3.960 0.000 0.000 0.304 127 G C -0.114 174.755 174.900 -0.051 0.000 1.309 127 G CA -0.295 44.770 45.100 -0.058 0.000 0.906 127 G HN 1.022 nan 8.290 nan 0.000 0.521 128 S N -0.368 115.311 115.700 -0.036 0.000 2.563 128 S HA 0.686 5.157 4.470 0.000 0.000 0.284 128 S C 0.395 174.980 174.600 -0.026 0.000 1.331 128 S CA 1.280 59.465 58.200 -0.024 0.000 1.047 128 S CB 1.403 64.595 63.200 -0.013 0.000 0.859 128 S HN 2.532 nan 8.310 nan 0.000 0.514 129 A N 1.928 124.738 122.820 -0.016 0.000 2.589 129 A HA 0.774 5.094 4.320 0.000 0.000 0.296 129 A C -0.420 177.170 177.584 0.009 0.000 1.062 129 A CA -0.376 51.654 52.037 -0.012 0.000 0.686 129 A CB 1.230 20.207 19.000 -0.038 0.000 1.282 129 A HN 2.067 nan 8.150 nan 0.000 0.404 130 S N -0.212 115.506 115.700 0.031 0.000 2.547 130 S HA 0.664 5.134 4.470 0.000 0.000 0.270 130 S C -1.169 173.480 174.600 0.080 0.000 1.150 130 S CA -0.709 57.520 58.200 0.049 0.000 0.850 130 S CB 1.085 64.316 63.200 0.051 0.000 1.118 130 S HN 1.365 nan 8.310 nan 0.000 0.461 131 V N 2.858 122.830 119.914 0.097 0.000 2.432 131 V HA 0.366 4.486 4.120 0.000 0.000 0.275 131 V C 0.954 177.148 176.094 0.167 0.000 1.043 131 V CA -0.172 62.218 62.300 0.149 0.000 0.925 131 V CB 1.127 33.048 31.823 0.163 0.000 0.985 131 V HN 1.075 nan 8.190 nan 0.000 0.466 132 S N 2.657 118.473 115.700 0.194 0.000 2.404 132 S HA 0.088 4.558 4.470 0.000 0.000 0.223 132 S C 0.676 175.379 174.600 0.171 0.000 1.040 132 S CA 0.749 59.047 58.200 0.162 0.000 0.957 132 S CB 0.206 63.500 63.200 0.156 0.000 0.826 132 S HN 0.981 nan 8.310 nan 0.000 0.491 133 S N -0.247 115.615 115.700 0.269 0.000 2.611 133 S HA 0.679 5.149 4.470 0.000 0.000 0.268 133 S C -1.631 173.264 174.600 0.492 0.000 1.156 133 S CA -1.094 57.251 58.200 0.240 0.000 0.817 133 S CB 1.135 64.389 63.200 0.091 0.000 1.122 133 S HN 0.443 nan 8.310 nan 0.000 0.466 134 Y N -1.498 118.986 120.300 0.307 0.000 2.597 134 Y HA 0.955 5.505 4.550 0.000 0.000 0.340 134 Y C -0.855 175.235 175.900 0.316 0.000 1.097 134 Y CA -0.978 57.334 58.100 0.354 0.000 1.037 134 Y CB 1.092 39.710 38.460 0.263 0.000 1.305 134 Y HN 1.354 nan 8.280 nan 0.000 0.463 135 A N 2.128 125.231 122.820 0.472 0.000 2.547 135 A HA 0.641 4.961 4.320 0.000 0.000 0.297 135 A C -1.851 175.956 177.584 0.373 0.000 1.056 135 A CA -1.025 51.204 52.037 0.321 0.000 0.688 135 A CB 1.319 20.487 19.000 0.280 0.000 1.282 135 A HN 0.722 nan 8.150 nan 0.000 0.400 136 N N 1.262 120.126 118.700 0.273 0.000 2.473 136 N HA 0.698 5.438 4.740 0.000 0.000 0.291 136 N C -0.031 175.606 175.510 0.211 0.000 1.083 136 N CA 0.205 53.389 53.050 0.224 0.000 0.951 136 N CB 1.752 40.334 38.487 0.158 0.000 1.164 136 N HN 0.876 nan 8.380 nan 0.000 0.480 137 T N -2.812 111.858 114.554 0.193 0.000 2.887 137 T HA 0.767 5.117 4.350 0.000 0.000 0.292 137 T C -0.127 174.623 174.700 0.082 0.000 1.087 137 T CA -1.013 61.163 62.100 0.125 0.000 1.009 137 T CB 1.289 70.174 68.868 0.028 0.000 1.203 137 T HN 0.459 nan 8.240 nan 0.000 0.518 138 A N 0.395 123.247 122.820 0.054 0.000 2.520 138 A HA 0.504 4.824 4.320 0.000 0.000 0.235 138 A C 1.744 179.374 177.584 0.077 0.000 1.065 138 A CA 0.173 52.251 52.037 0.068 0.000 0.764 138 A CB -0.773 18.279 19.000 0.087 0.000 1.002 138 A HN 1.415 nan 8.150 nan 0.000 0.502 139 G N 0.822 109.676 108.800 0.091 0.000 2.450 139 G HA2 -0.323 3.637 3.960 0.000 0.000 0.220 139 G HA3 -0.323 3.637 3.960 0.000 0.000 0.220 139 G C 1.116 176.140 174.900 0.207 0.000 1.130 139 G CA 1.145 46.313 45.100 0.114 0.000 0.760 139 G HN 1.056 nan 8.290 nan 0.000 0.557 140 N N -0.465 118.365 118.700 0.217 0.000 2.512 140 N HA 0.022 4.762 4.740 0.000 0.000 0.183 140 N C 0.280 176.048 175.510 0.431 0.000 1.073 140 N CA -0.061 53.205 53.050 0.359 0.000 0.911 140 N CB -0.055 38.605 38.487 0.288 0.000 0.964 140 N HN 0.112 nan 8.380 nan 0.000 0.447 141 V N 1.617 121.631 119.914 0.167 0.000 2.479 141 V HA -0.096 4.024 4.120 0.000 0.000 0.281 141 V C 0.718 176.865 176.094 0.089 0.000 1.031 141 V CA -0.067 62.134 62.300 -0.164 0.000 1.038 141 V CB 0.193 31.715 31.823 -0.502 0.000 0.981 141 V HN 0.259 nan 8.190 nan 0.000 0.478 142 Y N 5.268 125.454 120.300 -0.190 0.000 2.269 142 Y HA 0.081 4.631 4.550 0.000 0.000 0.294 142 Y C 0.595 176.628 175.900 0.222 0.000 1.120 142 Y CA 0.645 58.672 58.100 -0.121 0.000 1.159 142 Y CB 0.522 38.879 38.460 -0.172 0.000 1.024 142 Y HN 0.582 nan 8.280 nan 0.000 0.532 143 Y N 0.749 121.032 120.300 -0.028 0.000 2.513 143 Y HA 0.447 4.997 4.550 0.000 0.000 0.340 143 Y C -1.338 174.281 175.900 -0.467 0.000 1.055 143 Y CA -1.802 56.187 58.100 -0.185 0.000 1.020 143 Y CB 1.096 39.403 38.460 -0.255 0.000 1.301 143 Y HN -0.101 nan 8.280 nan 0.000 0.453 144 R N 4.375 123.771 120.500 -1.840 0.000 2.409 144 R HA 0.563 4.903 4.340 0.000 0.000 0.313 144 R C -0.845 174.578 176.300 -1.463 0.000 0.953 144 R CA -0.454 54.830 56.100 -1.359 0.000 0.849 144 R CB 1.092 30.651 30.300 -1.236 0.000 1.171 144 R HN 0.861 nan 8.270 nan 0.000 0.458 145 S N 3.872 119.044 115.700 -0.879 0.000 2.600 145 S HA 0.236 4.706 4.470 0.000 0.000 0.265 145 S C -1.790 172.522 174.600 -0.480 0.000 1.325 145 S CA -1.047 56.850 58.200 -0.504 0.000 1.002 145 S CB 1.202 64.296 63.200 -0.177 0.000 0.921 145 S HN 0.507 nan 8.310 nan 0.000 0.554 146 P HA -0.054 nan 4.420 nan 0.000 0.221 146 P C 1.114 178.170 177.300 -0.406 0.000 1.145 146 P CA 1.249 63.918 63.100 -0.718 0.000 0.795 146 P CB -0.210 31.177 31.700 -0.522 0.000 0.775 147 S N -2.298 113.236 115.700 -0.278 0.000 2.631 147 S HA 0.116 4.586 4.470 0.000 0.000 0.217 147 S C 0.813 175.284 174.600 -0.215 0.000 0.958 147 S CA 0.131 58.209 58.200 -0.203 0.000 0.920 147 S CB -1.176 61.936 63.200 -0.146 0.000 0.776 147 S HN 0.042 nan 8.310 nan 0.000 0.517 148 N N 0.507 119.053 118.700 -0.257 0.000 2.815 148 N HA -0.168 4.572 4.740 0.000 0.000 0.249 148 N C -1.109 174.187 175.510 -0.358 0.000 1.114 148 N CA 0.761 53.646 53.050 -0.274 0.000 0.717 148 N CB -1.885 36.458 38.487 -0.239 0.000 1.074 148 N HN 0.447 nan 8.380 nan 0.000 0.555 149 S N 0.829 116.362 115.700 -0.277 0.000 2.537 149 S HA 0.453 4.923 4.470 0.000 0.000 0.275 149 S C -0.572 173.946 174.600 -0.137 0.000 1.272 149 S CA -0.318 57.745 58.200 -0.229 0.000 1.050 149 S CB 0.580 63.699 63.200 -0.135 0.000 0.961 149 S HN 0.238 nan 8.310 nan 0.000 0.496 150 Y N 1.946 122.126 120.300 -0.198 0.000 2.387 150 Y HA 0.608 5.158 4.550 0.000 0.000 0.336 150 Y C 0.146 175.867 175.900 -0.299 0.000 1.067 150 Y CA -1.444 56.464 58.100 -0.320 0.000 1.114 150 Y CB 0.632 38.904 38.460 -0.314 0.000 1.208 150 Y HN 0.421 nan 8.280 nan 0.000 0.458 151 L N 2.773 123.866 121.223 -0.216 0.000 2.341 151 L HA 0.595 4.935 4.340 0.000 0.000 0.267 151 L C -1.330 175.322 176.870 -0.362 0.000 1.009 151 L CA -1.079 53.663 54.840 -0.163 0.000 0.819 151 L CB 2.083 44.137 42.059 -0.009 0.000 1.323 151 L HN 0.482 nan 8.230 nan 0.000 0.425 152 Y N -0.608 119.733 120.300 0.068 0.000 2.570 152 Y HA 0.403 4.953 4.550 0.000 0.000 0.345 152 Y C -0.526 175.387 175.900 0.022 0.000 1.014 152 Y CA -0.850 57.294 58.100 0.074 0.000 1.063 152 Y CB 1.903 40.398 38.460 0.059 0.000 1.272 152 Y HN 0.429 nan 8.280 nan 0.000 0.477 153 D N 0.197 120.666 120.400 0.114 0.000 2.849 153 D HA 0.213 4.853 4.640 0.000 0.000 0.314 153 D C -0.129 176.274 176.300 0.173 0.000 1.210 153 D CA -0.038 53.960 54.000 -0.004 0.000 0.756 153 D CB -0.118 40.205 40.800 -0.796 0.000 1.222 153 D HN 0.433 nan 8.370 nan 0.000 0.521 154 N N 0.304 119.123 118.700 0.197 0.000 2.223 154 N HA -0.071 4.669 4.740 0.000 0.000 0.185 154 N C 0.643 176.209 175.510 0.094 0.000 1.016 154 N CA 0.843 53.992 53.050 0.164 0.000 0.863 154 N CB -0.043 38.501 38.487 0.096 0.000 0.983 154 N HN 0.437 nan 8.380 nan 0.000 0.429 155 N N -0.066 118.677 118.700 0.071 0.000 2.270 155 N HA 0.186 4.926 4.740 0.000 0.000 0.198 155 N C -0.372 175.147 175.510 0.015 0.000 1.117 155 N CA -0.115 52.955 53.050 0.033 0.000 0.845 155 N CB 0.514 39.017 38.487 0.027 0.000 0.980 155 N HN -0.101 nan 8.380 nan 0.000 0.486 156 L N -0.079 121.161 121.223 0.028 0.000 4.179 156 L HA -0.266 4.074 4.340 0.000 0.000 0.418 156 L C 0.894 177.730 176.870 -0.057 0.000 1.168 156 L CA 0.412 55.258 54.840 0.011 0.000 0.972 156 L CB -1.633 40.438 42.059 0.021 0.000 2.005 156 L HN 0.337 nan 8.230 nan 0.000 0.935 157 I N -0.939 119.580 120.570 -0.086 0.000 2.202 157 I HA -0.265 3.905 4.170 0.000 0.000 0.242 157 I C 2.306 178.288 176.117 -0.224 0.000 1.091 157 I CA 1.903 63.130 61.300 -0.121 0.000 1.368 157 I CB -0.258 37.690 38.000 -0.086 0.000 1.058 157 I HN 0.585 nan 8.210 nan 0.000 0.410 158 N N 0.400 118.846 118.700 -0.423 0.000 2.106 158 N HA -0.161 4.579 4.740 0.000 0.000 0.188 158 N C 1.775 177.181 175.510 -0.173 0.000 1.029 158 N CA 1.941 54.672 53.050 -0.532 0.000 0.848 158 N CB 0.060 37.830 38.487 -1.195 0.000 1.007 158 N HN 0.253 nan 8.380 nan 0.000 0.423 159 T N 1.716 116.222 114.554 -0.081 0.000 2.635 159 T HA -0.107 4.243 4.350 0.000 0.000 0.267 159 T C 1.598 176.287 174.700 -0.017 0.000 1.040 159 T CA 1.197 63.349 62.100 0.085 0.000 1.156 159 T CB -0.324 68.641 68.868 0.161 0.000 0.863 159 T HN 0.320 nan 8.240 nan 0.000 0.430 160 N N 0.334 119.004 118.700 -0.049 0.000 2.188 160 N HA -0.060 4.680 4.740 0.000 0.000 0.184 160 N C 2.143 177.598 175.510 -0.092 0.000 1.018 160 N CA 0.683 53.695 53.050 -0.063 0.000 0.858 160 N CB -0.765 37.690 38.487 -0.053 0.000 0.989 160 N HN 0.375 nan 8.380 nan 0.000 0.426 161 C N 0.512 119.746 119.300 -0.111 0.000 2.429 161 C HA -0.001 4.459 4.460 0.000 0.000 0.277 161 C C 2.781 177.665 174.990 -0.177 0.000 1.262 161 C CA 0.437 59.379 59.018 -0.126 0.000 1.733 161 C CB -0.906 26.753 27.740 -0.134 0.000 2.010 161 C HN 0.168 nan 8.230 nan 0.000 0.483 162 V N 1.024 120.813 119.914 -0.208 0.000 2.307 162 V HA -0.186 3.934 4.120 0.000 0.000 0.245 162 V C 2.404 178.222 176.094 -0.459 0.000 1.045 162 V CA 2.095 64.155 62.300 -0.399 0.000 1.024 162 V CB -0.664 30.983 31.823 -0.293 0.000 0.651 162 V HN 0.567 nan 8.190 nan 0.000 0.449 163 L N -0.268 120.810 121.223 -0.241 0.000 2.042 163 L HA -0.210 4.130 4.340 0.000 0.000 0.210 163 L C 2.622 179.425 176.870 -0.111 0.000 1.076 163 L CA 2.044 56.794 54.840 -0.149 0.000 0.749 163 L CB -1.072 40.924 42.059 -0.105 0.000 0.893 163 L HN 0.357 nan 8.230 nan 0.000 0.432 164 T N -0.682 113.803 114.554 -0.116 0.000 2.746 164 T HA -0.140 4.210 4.350 0.000 0.000 0.267 164 T C 1.929 176.587 174.700 -0.069 0.000 1.039 164 T CA 0.940 62.993 62.100 -0.077 0.000 1.142 164 T CB -0.055 68.771 68.868 -0.070 0.000 0.866 164 T HN 0.200 nan 8.240 nan 0.000 0.444 165 K N 0.690 121.010 120.400 -0.133 0.000 2.152 165 K HA -0.024 4.296 4.320 0.000 0.000 0.206 165 K C 1.433 178.100 176.600 0.111 0.000 1.048 165 K CA 1.068 57.307 56.287 -0.079 0.000 0.933 165 K CB -0.314 32.064 32.500 -0.203 0.000 0.721 165 K HN 0.389 nan 8.250 nan 0.000 0.447 166 F N 0.401 120.315 119.950 -0.061 0.000 2.727 166 F HA 0.168 4.695 4.527 0.000 0.000 0.302 166 F C 2.217 177.928 175.800 -0.149 0.000 1.097 166 F CA -0.605 57.322 58.000 -0.123 0.000 1.330 166 F CB -0.667 38.326 39.000 -0.012 0.000 1.084 166 F HN -0.103 nan 8.300 nan 0.000 0.578 167 S N 0.338 116.073 115.700 0.058 0.000 2.399 167 S HA -0.094 4.376 4.470 0.000 0.000 0.231 167 S C 1.897 176.484 174.600 -0.022 0.000 1.022 167 S CA 1.108 59.313 58.200 0.009 0.000 0.983 167 S CB -0.155 63.039 63.200 -0.010 0.000 0.803 167 S HN 0.404 nan 8.310 nan 0.000 0.480 168 L N 1.064 122.259 121.223 -0.046 0.000 2.591 168 L HA 0.299 4.639 4.340 0.000 0.000 0.228 168 L C 0.133 176.933 176.870 -0.116 0.000 1.133 168 L CA -0.079 54.724 54.840 -0.062 0.000 0.880 168 L CB -0.235 41.794 42.059 -0.050 0.000 1.033 168 L HN 0.207 nan 8.230 nan 0.000 0.450 169 L N 0.005 121.095 121.223 -0.222 0.000 2.375 169 L HA 0.432 4.772 4.340 0.000 0.000 0.271 169 L C 0.256 176.986 176.870 -0.234 0.000 1.107 169 L CA -0.158 54.427 54.840 -0.424 0.000 0.806 169 L CB 1.464 42.853 42.059 -1.116 0.000 1.146 169 L HN 0.110 nan 8.230 nan 0.000 0.447 170 S N 0.351 116.002 115.700 -0.083 0.000 2.565 170 S HA 0.854 5.324 4.470 0.000 0.000 0.269 170 S C -0.267 174.437 174.600 0.173 0.000 1.153 170 S CA -0.158 58.112 58.200 0.117 0.000 0.835 170 S CB 1.735 64.969 63.200 0.056 0.000 1.122 170 S HN 1.314 nan 8.310 nan 0.000 0.462 171 G N 0.224 109.123 108.800 0.165 0.000 2.553 171 G HA2 -0.211 3.749 3.960 0.000 0.000 0.242 171 G HA3 -0.211 3.749 3.960 0.000 0.000 0.242 171 G C 0.471 175.415 174.900 0.074 0.000 1.277 171 G CA -0.112 45.040 45.100 0.087 0.000 0.910 171 G HN 1.775 nan 8.290 nan 0.000 0.576 172 c N 1.360 119.967 118.600 0.011 0.000 2.884 172 c HA 0.712 5.282 4.570 0.000 0.000 0.287 172 c C 1.180 175.265 174.090 -0.008 0.000 1.310 172 c CA 0.434 56.730 56.329 -0.054 0.000 1.725 172 c CB -1.744 40.707 42.510 -0.099 0.000 2.060 172 c HN 1.304 nan 8.230 nan 0.000 0.618 173 S N 0.737 116.482 115.700 0.075 0.000 2.549 173 S HA 0.709 5.179 4.470 0.000 0.000 0.280 173 S C -3.244 171.447 174.600 0.151 0.000 1.109 173 S CA -0.999 57.251 58.200 0.083 0.000 0.905 173 S CB 1.819 65.037 63.200 0.031 0.000 1.081 173 S HN 0.092 nan 8.310 nan 0.000 0.477 174 P HA 0.358 nan 4.420 nan 0.000 0.275 174 P C -0.759 176.599 177.300 0.098 0.000 1.228 174 P CA -0.267 62.879 63.100 0.076 0.000 0.786 174 P CB 1.179 32.902 31.700 0.038 0.000 0.927 175 S N 1.815 117.539 115.700 0.040 0.000 2.677 175 S HA 0.537 5.007 4.470 0.000 0.000 0.283 175 S C -2.517 172.096 174.600 0.020 0.000 1.159 175 S CA -1.149 57.060 58.200 0.015 0.000 1.001 175 S CB -0.083 63.103 63.200 -0.025 0.000 1.032 175 S HN 0.234 nan 8.310 nan 0.000 0.487 176 P HA 0.377 nan 4.420 nan 0.000 0.269 176 P C -0.301 177.037 177.300 0.064 0.000 1.217 176 P CA -0.413 62.716 63.100 0.048 0.000 0.783 176 P CB 0.219 31.958 31.700 0.064 0.000 0.898 177 A N 2.989 125.849 122.820 0.067 0.000 2.386 177 A HA 0.396 4.716 4.320 0.000 0.000 0.246 177 A C -1.993 175.679 177.584 0.146 0.000 1.089 177 A CA -0.873 51.209 52.037 0.075 0.000 0.790 177 A CB -1.293 17.673 19.000 -0.057 0.000 1.042 177 A HN 0.459 nan 8.150 nan 0.000 0.497 178 P HA 0.100 nan 4.420 nan 0.000 0.270 178 P C -0.619 176.843 177.300 0.270 0.000 1.223 178 P CA -0.191 63.032 63.100 0.205 0.000 0.785 178 P CB 0.240 32.058 31.700 0.197 0.000 0.923 179 D N 0.648 121.152 120.400 0.174 0.000 2.458 179 D HA 0.039 4.679 4.640 0.000 0.000 0.243 179 D C 0.590 176.974 176.300 0.141 0.000 1.146 179 D CA 0.021 54.111 54.000 0.150 0.000 0.877 179 D CB 0.269 41.127 40.800 0.098 0.000 1.176 179 D HN 0.111 nan 8.370 nan 0.000 0.461 180 V N 1.375 121.370 119.914 0.136 0.000 3.006 180 V HA 0.166 4.287 4.120 0.000 0.000 0.357 180 V C 1.348 177.478 176.094 0.060 0.000 1.377 180 V CA 0.383 62.722 62.300 0.065 0.000 1.198 180 V CB -0.405 31.433 31.823 0.024 0.000 1.216 180 V HN 0.505 nan 8.190 nan 0.000 0.520 181 S N 1.111 116.853 115.700 0.070 0.000 2.447 181 S HA -0.158 4.312 4.470 0.000 0.000 0.233 181 S C 1.927 176.558 174.600 0.052 0.000 1.006 181 S CA 1.404 59.644 58.200 0.067 0.000 0.957 181 S CB -0.591 62.647 63.200 0.064 0.000 0.773 181 S HN 1.074 nan 8.310 nan 0.000 0.507 182 S N 0.109 115.829 115.700 0.034 0.000 2.561 182 S HA 0.109 4.579 4.470 0.000 0.000 0.225 182 S C 0.734 175.335 174.600 0.001 0.000 0.977 182 S CA -0.178 58.035 58.200 0.021 0.000 0.926 182 S CB -1.239 61.969 63.200 0.014 0.000 0.769 182 S HN 0.574 nan 8.310 nan 0.000 0.533 183 C N 2.804 122.093 119.300 -0.018 0.000 2.499 183 C HA 0.742 5.202 4.460 0.000 0.000 0.386 183 C C 1.510 176.447 174.990 -0.088 0.000 1.293 183 C CA -0.863 58.110 59.018 -0.075 0.000 1.884 183 C CB -0.394 27.275 27.740 -0.119 0.000 2.509 183 C HN 0.619 nan 8.230 nan 0.000 0.566 184 G N 1.523 110.265 108.800 -0.096 0.000 2.543 184 G HA2 0.755 4.715 3.960 0.000 0.000 0.267 184 G HA3 0.755 4.715 3.960 0.000 0.000 0.267 184 G C -0.838 173.912 174.900 -0.250 0.000 1.406 184 G CA -0.304 44.791 45.100 -0.009 0.000 1.048 184 G HN 0.590 nan 8.290 nan 0.000 0.548 185 F N 0.000 119.948 119.950 -0.003 0.000 2.286 185 F HA 0.000 4.527 4.527 0.000 0.000 0.279 185 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 185 F CB 0.000 38.989 39.000 -0.018 0.000 1.145 185 F HN 0.000 nan 8.300 nan 0.000 0.574