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 3is6_1_A DATA FIRST_RESID 46 DATA SEQUENCE ERDFPHHDRI CIVKTHGTRQ XXEGDKPEEL DFSQVSGGVA PAIQEEIPGV DATA SEQUENCE ELATRTTLYG TSKXILEDNK TYETKTLLAE PAFLDXFGVE LIAGVRDSAL DATA SEQUENCE RDNXTCLISE SLARKXGGDV LGKRLRPAES KSDRAITIGG VFEDLPHNSS DATA SEQUENCE IQADXLLPIT WXPAESLNNW IGNDRYIAYV RLRPGVSPES LDEALLEXQK DATA SEQUENCE RHQDXEVFRK AGVELHYSLT PFNRLRLEDP TLVNXLRIQ 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 46 E HA 0.000 nan 4.350 nan 0.000 0.291 46 E C 0.000 176.518 176.600 -0.136 0.000 1.382 46 E CA 0.000 56.340 56.400 -0.100 0.000 0.976 46 E CB 0.000 29.633 29.700 -0.113 0.000 0.812 47 R N 1.178 121.596 120.500 -0.137 0.000 2.643 47 R HA 0.287 4.621 4.340 -0.010 0.000 0.270 47 R C -0.351 175.780 176.300 -0.282 0.000 1.061 47 R CA -0.378 55.628 56.100 -0.156 0.000 1.107 47 R CB 0.392 30.638 30.300 -0.090 0.000 0.999 47 R HN 0.219 nan 8.270 nan 0.000 0.460 48 D N 1.809 122.044 120.400 -0.275 0.000 2.341 48 D HA 0.089 4.723 4.640 -0.010 0.000 0.245 48 D C 0.036 176.215 176.300 -0.201 0.000 1.106 48 D CA 0.028 53.794 54.000 -0.390 0.000 0.905 48 D CB 0.437 40.983 40.800 -0.422 0.000 1.202 48 D HN 0.226 nan 8.370 nan 0.000 0.426 49 F N 0.988 120.917 119.950 -0.036 0.000 2.490 49 F HA 0.192 4.716 4.527 -0.006 0.000 0.336 49 F C -1.445 174.379 175.800 0.040 0.000 1.178 49 F CA -2.064 55.970 58.000 0.058 0.000 1.301 49 F CB -0.685 38.434 39.000 0.198 0.000 1.175 49 F HN 0.021 nan 8.300 nan 0.000 0.593 50 P HA 0.044 nan 4.420 nan 0.000 0.267 50 P C -0.531 176.749 177.300 -0.034 0.000 1.205 50 P CA 0.452 63.488 63.100 -0.107 0.000 0.765 50 P CB 0.074 31.697 31.700 -0.128 0.000 0.828 51 H N 1.128 120.274 119.070 0.127 0.000 2.741 51 H HA -0.203 4.347 4.556 -0.009 0.000 0.305 51 H C 1.456 176.827 175.328 0.072 0.000 1.169 51 H CA 0.999 57.083 56.048 0.060 0.000 1.144 51 H CB -2.087 27.685 29.762 0.017 0.000 1.397 51 H HN 0.775 nan 8.280 nan 0.000 0.409 52 H N 1.291 120.456 119.070 0.159 0.000 2.456 52 H HA -0.086 4.466 4.556 -0.006 0.000 0.296 52 H C 1.282 176.715 175.328 0.174 0.000 1.079 52 H CA 1.283 57.454 56.048 0.204 0.000 1.322 52 H CB 0.083 29.962 29.762 0.195 0.000 1.388 52 H HN 0.604 nan 8.280 nan 0.000 0.538 53 D N 1.550 121.675 120.400 -0.459 0.000 2.264 53 D HA -0.147 4.487 4.640 -0.010 0.000 0.208 53 D C 1.511 177.788 176.300 -0.039 0.000 0.966 53 D CA 0.473 54.311 54.000 -0.270 0.000 0.864 53 D CB -0.362 40.261 40.800 -0.295 0.000 0.933 53 D HN 0.431 nan 8.370 nan 0.000 0.499 54 R N -0.006 120.508 120.500 0.023 0.000 2.432 54 R HA 0.344 4.678 4.340 -0.010 0.000 0.260 54 R C 0.354 176.709 176.300 0.092 0.000 0.935 54 R CA -0.224 55.907 56.100 0.052 0.000 1.080 54 R CB 0.806 31.124 30.300 0.030 0.000 1.155 54 R HN 0.184 nan 8.270 nan 0.000 0.531 55 I N 0.778 121.443 120.570 0.159 0.000 2.365 55 I HA 0.168 4.332 4.170 -0.010 0.000 0.291 55 I C 0.082 176.355 176.117 0.260 0.000 1.004 55 I CA -0.492 60.930 61.300 0.203 0.000 1.311 55 I CB 1.311 39.489 38.000 0.298 0.000 1.401 55 I HN -0.010 nan 8.210 nan 0.000 0.491 56 C N 6.074 125.492 119.300 0.197 0.000 2.719 56 C HA 0.707 5.161 4.460 -0.010 0.000 0.327 56 C C 0.018 175.091 174.990 0.138 0.000 1.238 56 C CA -0.667 58.466 59.018 0.192 0.000 1.727 56 C CB 1.654 29.466 27.740 0.121 0.000 2.256 56 C HN 0.715 nan 8.230 nan 0.000 0.489 57 I N -0.871 119.764 120.570 0.108 0.000 2.910 57 I HA 0.830 4.994 4.170 -0.010 0.000 0.310 57 I C -0.880 175.232 176.117 -0.009 0.000 1.043 57 I CA -0.675 60.601 61.300 -0.040 0.000 1.053 57 I CB 1.364 39.303 38.000 -0.101 0.000 1.242 57 I HN 0.274 nan 8.210 nan 0.000 0.452 58 V N 3.896 123.772 119.914 -0.064 0.000 2.383 58 V HA 0.413 4.527 4.120 -0.010 0.000 0.275 58 V C 0.206 176.307 176.094 0.011 0.000 1.036 58 V CA -0.579 61.712 62.300 -0.014 0.000 0.889 58 V CB 0.649 32.430 31.823 -0.069 0.000 0.985 58 V HN 0.661 nan 8.190 nan 0.000 0.459 59 K N 2.738 123.157 120.400 0.032 0.000 2.166 59 K HA 0.724 5.038 4.320 -0.010 0.000 0.245 59 K C -0.546 175.968 176.600 -0.143 0.000 0.967 59 K CA -0.643 55.605 56.287 -0.066 0.000 0.863 59 K CB 2.180 34.610 32.500 -0.116 0.000 1.107 59 K HN 0.604 nan 8.250 nan 0.000 0.436 60 T N 1.718 116.044 114.554 -0.381 0.000 2.848 60 T HA 0.380 4.724 4.350 -0.010 0.000 0.285 60 T C -0.820 173.305 174.700 -0.958 0.000 0.995 60 T CA -0.807 60.970 62.100 -0.537 0.000 0.970 60 T CB 0.908 69.572 68.868 -0.340 0.000 0.976 60 T HN 0.400 nan 8.240 nan 0.000 0.441 61 H N 0.482 119.154 119.070 -0.664 0.000 2.821 61 H HA 0.815 5.365 4.556 -0.010 0.000 0.373 61 H C 0.290 175.248 175.328 -0.617 0.000 1.165 61 H CA -0.588 55.089 56.048 -0.618 0.000 1.154 61 H CB 2.274 31.731 29.762 -0.509 0.000 1.765 61 H HN 0.996 nan 8.280 nan 0.000 0.549 62 G N 0.182 108.827 108.800 -0.258 0.000 2.360 62 G HA2 0.356 4.310 3.960 -0.010 0.000 0.276 62 G HA3 0.356 4.310 3.960 -0.010 0.000 0.276 62 G C -1.195 173.623 174.900 -0.136 0.000 1.256 62 G CA -0.106 44.885 45.100 -0.181 0.000 0.890 62 G HN 0.793 nan 8.290 nan 0.000 0.486 63 T N -2.344 112.141 114.554 -0.116 0.000 2.894 63 T HA 0.805 5.149 4.350 -0.010 0.000 0.309 63 T C -0.597 174.062 174.700 -0.068 0.000 1.208 63 T CA -0.601 61.456 62.100 -0.072 0.000 1.016 63 T CB 2.870 71.716 68.868 -0.037 0.000 1.192 63 T HN 0.916 nan 8.240 nan 0.000 0.491 64 R N 0.336 120.814 120.500 -0.037 0.000 2.950 64 R HA 0.757 5.091 4.340 -0.010 0.000 0.253 64 R C -1.096 175.204 176.300 -0.000 0.000 1.168 64 R CA -0.632 55.459 56.100 -0.016 0.000 1.014 64 R CB 1.785 32.086 30.300 0.002 0.000 1.228 64 R HN 0.885 nan 8.270 nan 0.000 0.487 69 G N -1.504 107.303 108.800 0.012 0.000 2.241 69 G HA2 0.160 4.115 3.960 -0.010 0.000 0.244 69 G HA3 0.160 4.115 3.960 -0.010 0.000 0.244 69 G C 0.579 175.485 174.900 0.010 0.000 0.998 69 G CA 0.873 45.979 45.100 0.010 0.000 0.621 69 G HN 1.763 nan 8.290 nan 0.000 0.519 70 D N 0.533 120.940 120.400 0.011 0.000 2.181 70 D HA 0.921 5.555 4.640 -0.010 0.000 0.248 70 D C 0.372 176.679 176.300 0.011 0.000 1.020 70 D CA 1.022 55.029 54.000 0.011 0.000 0.891 70 D CB 0.745 41.553 40.800 0.013 0.000 1.187 70 D HN 1.236 nan 8.370 nan 0.000 0.443 71 K N 1.078 121.484 120.400 0.010 0.000 2.230 71 K HA 0.592 4.907 4.320 -0.010 0.000 0.253 71 K C -2.361 174.244 176.600 0.009 0.000 1.008 71 K CA -0.745 55.547 56.287 0.008 0.000 0.910 71 K CB -0.649 31.855 32.500 0.007 0.000 0.994 71 K HN 0.593 nan 8.250 nan 0.000 0.495 72 P HA 0.239 nan 4.420 nan 0.000 0.275 72 P C -0.950 176.353 177.300 0.004 0.000 1.227 72 P CA -0.175 62.928 63.100 0.005 0.000 0.781 72 P CB 0.643 32.344 31.700 0.002 0.000 0.906 73 E N 0.257 120.459 120.200 0.004 0.000 2.199 73 E HA 0.497 4.841 4.350 -0.010 0.000 0.269 73 E C 0.046 176.642 176.600 -0.006 0.000 0.899 73 E CA -0.750 55.653 56.400 0.006 0.000 0.772 73 E CB 1.057 30.767 29.700 0.017 0.000 1.155 73 E HN 0.447 nan 8.360 nan 0.000 0.408 74 E N 3.477 123.674 120.200 -0.005 0.000 2.283 74 E HA 0.372 4.716 4.350 -0.010 0.000 0.278 74 E C -0.667 175.915 176.600 -0.030 0.000 1.027 74 E CA -0.338 56.050 56.400 -0.020 0.000 0.843 74 E CB 0.557 30.252 29.700 -0.009 0.000 1.062 74 E HN 0.377 nan 8.360 nan 0.000 0.401 75 L N 2.422 123.586 121.223 -0.098 0.000 2.307 75 L HA 0.529 4.863 4.340 -0.010 0.000 0.284 75 L C -0.517 176.179 176.870 -0.289 0.000 1.023 75 L CA -0.928 53.789 54.840 -0.206 0.000 0.810 75 L CB 1.847 43.660 42.059 -0.409 0.000 1.231 75 L HN 0.640 nan 8.230 nan 0.000 0.423 76 D N 3.356 123.632 120.400 -0.207 0.000 2.479 76 D HA 0.371 5.005 4.640 -0.010 0.000 0.246 76 D C -1.474 174.879 176.300 0.088 0.000 1.336 76 D CA -0.232 53.680 54.000 -0.147 0.000 0.967 76 D CB 1.130 41.955 40.800 0.041 0.000 1.275 76 D HN 0.006 nan 8.370 nan 0.000 0.577 77 F N 0.976 120.821 119.950 -0.175 0.000 2.522 77 F HA 0.391 4.912 4.527 -0.011 0.000 0.324 77 F C 1.465 177.193 175.800 -0.121 0.000 1.077 77 F CA -1.450 56.478 58.000 -0.119 0.000 0.944 77 F CB 1.995 40.935 39.000 -0.100 0.000 1.175 77 F HN 0.153 nan 8.300 nan 0.000 0.468 78 S N 0.106 115.885 115.700 0.132 0.000 2.539 78 S HA 0.214 4.678 4.470 -0.010 0.000 0.221 78 S C 0.126 174.740 174.600 0.023 0.000 0.987 78 S CA -0.104 58.129 58.200 0.054 0.000 0.929 78 S CB 0.084 63.315 63.200 0.051 0.000 0.832 78 S HN 0.590 nan 8.310 nan 0.000 0.492 79 Q N 0.742 120.571 119.800 0.048 0.000 2.433 79 Q HA 0.696 5.030 4.340 -0.010 0.000 0.279 79 Q C -0.917 175.126 176.000 0.072 0.000 1.105 79 Q CA -0.860 54.950 55.803 0.013 0.000 0.815 79 Q CB 2.531 31.251 28.738 -0.030 0.000 1.403 79 Q HN 0.213 nan 8.270 nan 0.000 0.435 80 V N -2.498 117.450 119.914 0.057 0.000 3.141 80 V HA 0.664 4.778 4.120 -0.010 0.000 0.312 80 V C -0.274 175.861 176.094 0.068 0.000 1.157 80 V CA -0.903 61.441 62.300 0.072 0.000 1.041 80 V CB 1.809 33.603 31.823 -0.048 0.000 1.071 80 V HN 0.749 nan 8.190 nan 0.000 0.441 81 S N 0.872 116.571 115.700 -0.001 0.000 2.593 81 S HA 0.404 4.868 4.470 -0.010 0.000 0.269 81 S C 1.417 175.782 174.600 -0.391 0.000 1.334 81 S CA 0.229 58.385 58.200 -0.074 0.000 1.015 81 S CB 1.159 64.310 63.200 -0.081 0.000 0.912 81 S HN 1.412 nan 8.310 nan 0.000 0.541 82 G N 1.167 109.625 108.800 -0.571 0.000 2.422 82 G HA2 -0.106 3.848 3.960 -0.010 0.000 0.218 82 G HA3 -0.106 3.848 3.960 -0.010 0.000 0.218 82 G C 1.371 175.784 174.900 -0.812 0.000 1.146 82 G CA 0.690 45.101 45.100 -1.149 0.000 0.769 82 G HN 0.794 nan 8.290 nan 0.000 0.547 83 G N 0.255 108.575 108.800 -0.801 0.000 2.443 83 G HA2 -0.060 3.895 3.960 -0.010 0.000 0.219 83 G HA3 -0.060 3.895 3.960 -0.010 0.000 0.219 83 G C 1.704 175.979 174.900 -1.043 0.000 1.131 83 G CA 1.047 45.613 45.100 -0.890 0.000 0.775 83 G HN 0.332 nan 8.290 nan 0.000 0.547 84 V N 1.502 120.690 119.914 -1.211 0.000 2.295 84 V HA -0.139 3.975 4.120 -0.010 0.000 0.246 84 V C 3.301 179.091 176.094 -0.507 0.000 1.049 84 V CA 2.017 63.703 62.300 -1.023 0.000 1.024 84 V CB -0.952 30.338 31.823 -0.888 0.000 0.648 84 V HN 0.449 nan 8.190 nan 0.000 0.447 85 A N 0.852 123.433 122.820 -0.397 0.000 1.877 85 A HA -0.103 4.211 4.320 -0.010 0.000 0.216 85 A C 0.684 178.170 177.584 -0.163 0.000 1.186 85 A CA 2.052 53.949 52.037 -0.233 0.000 0.620 85 A CB -1.938 16.956 19.000 -0.178 0.000 0.822 85 A HN 0.571 nan 8.150 nan 0.000 0.443 86 P HA -0.106 nan 4.420 nan 0.000 0.217 86 P C 1.629 178.896 177.300 -0.054 0.000 1.150 86 P CA 1.928 64.972 63.100 -0.092 0.000 0.832 86 P CB -0.210 31.436 31.700 -0.090 0.000 0.787 87 A N -0.301 122.481 122.820 -0.063 0.000 1.933 87 A HA -0.150 4.164 4.320 -0.010 0.000 0.218 87 A C 2.313 179.910 177.584 0.022 0.000 1.175 87 A CA 1.286 53.328 52.037 0.008 0.000 0.628 87 A CB -1.574 17.450 19.000 0.039 0.000 0.814 87 A HN 0.114 nan 8.150 nan 0.000 0.444 88 I N -0.887 119.670 120.570 -0.022 0.000 2.226 88 I HA -0.299 3.866 4.170 -0.010 0.000 0.245 88 I C 2.802 178.917 176.117 -0.003 0.000 1.100 88 I CA 1.782 63.076 61.300 -0.009 0.000 1.374 88 I CB -0.302 37.670 38.000 -0.046 0.000 1.057 88 I HN 0.502 nan 8.210 nan 0.000 0.413 89 Q N 0.868 120.657 119.800 -0.018 0.000 2.084 89 Q HA -0.261 4.074 4.340 -0.010 0.000 0.202 89 Q C 2.330 178.331 176.000 0.002 0.000 0.978 89 Q CA 2.386 58.181 55.803 -0.013 0.000 0.844 89 Q CB -0.043 28.681 28.738 -0.023 0.000 0.898 89 Q HN 0.592 nan 8.270 nan 0.000 0.426 90 E N 0.867 121.075 120.200 0.013 0.000 2.072 90 E HA -0.202 4.142 4.350 -0.010 0.000 0.191 90 E C 1.420 178.042 176.600 0.037 0.000 0.985 90 E CA 1.560 57.976 56.400 0.027 0.000 0.801 90 E CB -0.387 29.338 29.700 0.041 0.000 0.750 90 E HN 0.685 nan 8.360 nan 0.000 0.452 91 E N -1.341 118.889 120.200 0.050 0.000 2.447 91 E HA 0.203 4.547 4.350 -0.010 0.000 0.204 91 E C 0.029 176.658 176.600 0.048 0.000 0.977 91 E CA -0.339 56.097 56.400 0.060 0.000 0.950 91 E CB 0.848 30.609 29.700 0.101 0.000 0.975 91 E HN 0.346 nan 8.360 nan 0.000 0.496 92 I N 3.863 124.456 120.570 0.038 0.000 2.339 92 I HA 0.238 4.402 4.170 -0.010 0.000 0.290 92 I C -2.265 173.865 176.117 0.022 0.000 0.994 92 I CA -2.678 58.643 61.300 0.035 0.000 1.191 92 I CB 0.916 38.938 38.000 0.037 0.000 1.343 92 I HN -0.187 nan 8.210 nan 0.000 0.458 93 P HA 0.162 nan 4.420 nan 0.000 0.271 93 P C 0.683 177.989 177.300 0.010 0.000 1.216 93 P CA 0.353 63.461 63.100 0.013 0.000 0.776 93 P CB 1.101 32.810 31.700 0.014 0.000 0.881 94 G N 1.274 110.076 108.800 0.002 0.000 2.159 94 G HA2 -0.192 3.762 3.960 -0.010 0.000 0.256 94 G HA3 -0.192 3.762 3.960 -0.010 0.000 0.256 94 G C -0.102 174.795 174.900 -0.006 0.000 0.977 94 G CA -0.099 44.999 45.100 -0.002 0.000 0.652 94 G HN 0.543 nan 8.290 nan 0.000 0.531 95 V N 0.980 120.891 119.914 -0.006 0.000 2.364 95 V HA 0.356 4.470 4.120 -0.010 0.000 0.272 95 V C 1.435 177.514 176.094 -0.025 0.000 1.036 95 V CA 0.532 62.824 62.300 -0.013 0.000 0.880 95 V CB 1.485 33.303 31.823 -0.008 0.000 0.991 95 V HN 0.482 nan 8.190 nan 0.000 0.460 96 E N 3.769 123.946 120.200 -0.039 0.000 2.047 96 E HA -0.050 4.294 4.350 -0.010 0.000 0.191 96 E C 0.177 176.744 176.600 -0.055 0.000 0.987 96 E CA 0.894 57.261 56.400 -0.055 0.000 0.799 96 E CB 0.319 29.969 29.700 -0.082 0.000 0.752 96 E HN 0.478 nan 8.360 nan 0.000 0.449 97 L N -0.877 120.311 121.223 -0.058 0.000 2.505 97 L HA 0.593 4.927 4.340 -0.010 0.000 0.259 97 L C -1.983 174.851 176.870 -0.059 0.000 0.952 97 L CA -0.458 54.344 54.840 -0.063 0.000 0.840 97 L CB 2.056 44.063 42.059 -0.087 0.000 1.358 97 L HN -0.050 nan 8.230 nan 0.000 0.409 98 A N 2.123 124.912 122.820 -0.052 0.000 2.414 98 A HA 0.910 5.224 4.320 -0.010 0.000 0.306 98 A C -0.852 176.711 177.584 -0.036 0.000 1.054 98 A CA -0.275 51.735 52.037 -0.044 0.000 0.724 98 A CB 1.986 20.959 19.000 -0.045 0.000 1.267 98 A HN 0.719 nan 8.150 nan 0.000 0.418 99 T N 0.204 114.756 114.554 -0.003 0.000 2.843 99 T HA 0.688 5.032 4.350 -0.010 0.000 0.302 99 T C -1.323 173.441 174.700 0.106 0.000 1.232 99 T CA -0.665 61.458 62.100 0.038 0.000 1.009 99 T CB 1.138 70.028 68.868 0.036 0.000 1.254 99 T HN 1.047 nan 8.240 nan 0.000 0.504 100 R N 0.601 121.169 120.500 0.114 0.000 2.686 100 R HA 0.830 5.165 4.340 -0.010 0.000 0.286 100 R C -1.042 175.385 176.300 0.212 0.000 0.969 100 R CA -0.825 55.355 56.100 0.132 0.000 0.898 100 R CB 1.669 31.982 30.300 0.021 0.000 1.183 100 R HN 0.704 nan 8.270 nan 0.000 0.456 101 T N -1.707 112.989 114.554 0.236 0.000 2.906 101 T HA 0.504 4.848 4.350 -0.010 0.000 0.295 101 T C -0.725 174.020 174.700 0.074 0.000 1.075 101 T CA -0.795 61.400 62.100 0.159 0.000 1.005 101 T CB 2.156 71.136 68.868 0.187 0.000 1.136 101 T HN 0.589 nan 8.240 nan 0.000 0.498 102 T N 1.644 116.164 114.554 -0.057 0.000 2.921 102 T HA 0.526 4.870 4.350 -0.010 0.000 0.297 102 T C -1.352 173.273 174.700 -0.125 0.000 1.013 102 T CA -0.705 61.277 62.100 -0.197 0.000 0.990 102 T CB 1.126 69.675 68.868 -0.532 0.000 1.023 102 T HN 0.781 nan 8.240 nan 0.000 0.447 103 L N 6.278 127.439 121.223 -0.103 0.000 2.313 103 L HA 0.396 4.730 4.340 -0.010 0.000 0.282 103 L C 0.615 177.457 176.870 -0.046 0.000 1.092 103 L CA -0.109 54.694 54.840 -0.062 0.000 0.831 103 L CB 0.463 42.489 42.059 -0.056 0.000 1.159 103 L HN 0.855 nan 8.230 nan 0.000 0.442 104 Y N 5.855 126.090 120.300 -0.109 0.000 2.184 104 Y HA 0.316 4.860 4.550 -0.011 0.000 0.290 104 Y C 1.346 177.210 175.900 -0.060 0.000 1.129 104 Y CA 1.176 59.225 58.100 -0.085 0.000 1.144 104 Y CB -0.081 38.327 38.460 -0.086 0.000 0.995 104 Y HN 0.817 nan 8.280 nan 0.000 0.513 105 G N -0.895 107.878 108.800 -0.046 0.000 2.396 105 G HA2 -0.115 3.839 3.960 -0.010 0.000 0.254 105 G HA3 -0.115 3.839 3.960 -0.010 0.000 0.254 105 G C -0.930 173.997 174.900 0.045 0.000 1.248 105 G CA -0.458 44.585 45.100 -0.095 0.000 1.033 105 G HN 0.204 nan 8.290 nan 0.000 0.502 106 T N 1.065 115.625 114.554 0.010 0.000 2.767 106 T HA 0.738 5.082 4.350 -0.010 0.000 0.284 106 T C 0.435 175.192 174.700 0.094 0.000 0.973 106 T CA 0.621 62.756 62.100 0.059 0.000 0.996 106 T CB 1.077 69.961 68.868 0.027 0.000 0.927 106 T HN 1.750 nan 8.240 nan 0.000 0.456 107 S N 2.940 118.717 115.700 0.129 0.000 2.671 107 S HA 0.715 5.180 4.470 -0.010 0.000 0.277 107 S C -1.052 173.601 174.600 0.089 0.000 1.165 107 S CA -1.125 57.153 58.200 0.131 0.000 0.822 107 S CB 1.846 65.180 63.200 0.224 0.000 1.150 107 S HN 0.502 nan 8.310 nan 0.000 0.479 111 L N 7.716 129.033 121.223 0.157 0.000 2.264 111 L HA 0.553 4.887 4.340 -0.010 0.000 0.289 111 L C 0.450 177.373 176.870 0.088 0.000 1.044 111 L CA 0.530 55.450 54.840 0.132 0.000 0.807 111 L CB 0.566 42.737 42.059 0.188 0.000 1.192 111 L HN 0.680 nan 8.230 nan 0.000 0.425 112 E N 3.795 124.029 120.200 0.057 0.000 2.440 112 E HA -0.289 4.055 4.350 -0.010 0.000 0.246 112 E C -0.107 176.515 176.600 0.036 0.000 1.165 112 E CA 1.087 57.511 56.400 0.041 0.000 0.726 112 E CB -1.112 28.610 29.700 0.037 0.000 1.271 112 E HN 0.940 nan 8.360 nan 0.000 0.397 113 D N -2.042 118.379 120.400 0.035 0.000 3.076 113 D HA -0.225 4.409 4.640 -0.010 0.000 0.218 113 D C 0.750 177.061 176.300 0.019 0.000 1.156 113 D CA 1.624 55.639 54.000 0.024 0.000 0.921 113 D CB -0.932 39.879 40.800 0.018 0.000 1.113 113 D HN 0.464 nan 8.370 nan 0.000 0.418 114 N N 0.211 118.926 118.700 0.026 0.000 3.261 114 N HA 0.078 4.812 4.740 -0.010 0.000 0.217 114 N C -0.263 175.241 175.510 -0.011 0.000 1.152 114 N CA 0.487 53.545 53.050 0.013 0.000 1.153 114 N CB 0.592 39.093 38.487 0.023 0.000 1.474 114 N HN -0.019 nan 8.380 nan 0.000 0.577 115 K N 0.482 120.880 120.400 -0.003 0.000 2.185 115 K HA 0.338 4.652 4.320 -0.010 0.000 0.271 115 K C -0.725 175.737 176.600 -0.229 0.000 1.013 115 K CA -0.077 56.135 56.287 -0.125 0.000 0.943 115 K CB 1.132 33.567 32.500 -0.110 0.000 0.998 115 K HN 0.185 nan 8.250 nan 0.000 0.468 116 T N 2.335 116.639 114.554 -0.418 0.000 2.824 116 T HA 0.405 4.749 4.350 -0.010 0.000 0.280 116 T C -1.134 173.185 174.700 -0.635 0.000 0.995 116 T CA -0.479 61.421 62.100 -0.334 0.000 1.009 116 T CB 0.250 69.014 68.868 -0.173 0.000 0.955 116 T HN 0.274 nan 8.240 nan 0.000 0.452 117 Y N 0.956 121.258 120.300 0.003 0.000 2.406 117 Y HA 0.366 4.910 4.550 -0.012 0.000 0.340 117 Y C 0.324 176.227 175.900 0.006 0.000 0.975 117 Y CA -1.181 56.920 58.100 0.001 0.000 1.056 117 Y CB 1.445 39.902 38.460 -0.004 0.000 1.210 117 Y HN 0.583 nan 8.280 nan 0.000 0.448 118 E N 2.300 122.581 120.200 0.135 0.000 2.259 118 E HA 0.333 4.678 4.350 -0.010 0.000 0.281 118 E C -0.750 175.908 176.600 0.096 0.000 1.037 118 E CA -0.182 56.272 56.400 0.090 0.000 0.854 118 E CB 0.748 30.482 29.700 0.058 0.000 1.051 118 E HN 0.708 nan 8.360 nan 0.000 0.409 119 T N 1.896 116.498 114.554 0.080 0.000 2.893 119 T HA 0.330 4.674 4.350 -0.010 0.000 0.293 119 T C -0.719 174.016 174.700 0.059 0.000 1.027 119 T CA -1.061 61.076 62.100 0.061 0.000 0.988 119 T CB 1.546 70.444 68.868 0.049 0.000 1.043 119 T HN 0.380 nan 8.240 nan 0.000 0.461 120 K N 2.688 123.118 120.400 0.049 0.000 2.253 120 K HA 0.454 4.768 4.320 -0.010 0.000 0.277 120 K C -0.820 175.805 176.600 0.041 0.000 1.053 120 K CA -0.393 55.924 56.287 0.051 0.000 0.892 120 K CB 0.747 33.271 32.500 0.041 0.000 1.102 120 K HN 0.763 nan 8.250 nan 0.000 0.469 121 T N 4.885 119.470 114.554 0.052 0.000 2.779 121 T HA 0.356 4.701 4.350 -0.010 0.000 0.280 121 T C -1.060 173.627 174.700 -0.021 0.000 0.987 121 T CA -0.627 61.471 62.100 -0.003 0.000 0.966 121 T CB 0.875 69.723 68.868 -0.033 0.000 0.933 121 T HN 0.443 nan 8.240 nan 0.000 0.442 122 L N 4.218 125.376 121.223 -0.107 0.000 2.365 122 L HA 0.679 5.013 4.340 -0.010 0.000 0.273 122 L C -1.631 175.094 176.870 -0.242 0.000 1.000 122 L CA -0.850 53.899 54.840 -0.152 0.000 0.819 122 L CB 1.312 43.261 42.059 -0.184 0.000 1.284 122 L HN 0.424 nan 8.230 nan 0.000 0.418 123 L N 5.034 126.135 121.223 -0.203 0.000 2.275 123 L HA 0.871 5.205 4.340 -0.010 0.000 0.288 123 L C -0.001 176.752 176.870 -0.195 0.000 1.046 123 L CA 0.173 54.884 54.840 -0.215 0.000 0.805 123 L CB 1.046 43.024 42.059 -0.136 0.000 1.193 123 L HN 0.825 nan 8.230 nan 0.000 0.426 124 A N 3.167 125.845 122.820 -0.236 0.000 2.566 124 A HA 0.802 5.116 4.320 -0.010 0.000 0.292 124 A C -0.808 176.716 177.584 -0.100 0.000 1.112 124 A CA -0.705 51.199 52.037 -0.221 0.000 0.707 124 A CB 1.196 19.846 19.000 -0.582 0.000 1.302 124 A HN 0.612 nan 8.150 nan 0.000 0.409 125 E N 0.372 120.569 120.200 -0.005 0.000 2.280 125 E HA 0.318 4.662 4.350 -0.010 0.000 0.264 125 E C -1.870 174.756 176.600 0.043 0.000 1.064 125 E CA -1.722 54.693 56.400 0.025 0.000 0.900 125 E CB 0.831 30.557 29.700 0.043 0.000 1.123 125 E HN 0.302 nan 8.360 nan 0.000 0.418 126 P HA -0.159 nan 4.420 nan 0.000 0.219 126 P C 0.791 178.119 177.300 0.046 0.000 1.146 126 P CA 1.253 64.374 63.100 0.034 0.000 0.808 126 P CB 0.135 31.847 31.700 0.020 0.000 0.779 127 A N -1.522 121.319 122.820 0.036 0.000 2.121 127 A HA -0.160 4.154 4.320 -0.010 0.000 0.218 127 A C 1.923 179.500 177.584 -0.012 0.000 1.154 127 A CA 0.733 52.768 52.037 -0.003 0.000 0.679 127 A CB -1.782 17.204 19.000 -0.024 0.000 0.795 127 A HN 0.161 nan 8.150 nan 0.000 0.458 128 F N 0.239 120.135 119.950 -0.089 0.000 2.161 128 F HA -0.185 4.335 4.527 -0.012 0.000 0.300 128 F C 1.653 177.409 175.800 -0.073 0.000 1.089 128 F CA 1.484 59.443 58.000 -0.068 0.000 1.282 128 F CB -0.089 38.898 39.000 -0.021 0.000 1.010 128 F HN 0.172 nan 8.300 nan 0.000 0.485 129 L N 0.252 121.538 121.223 0.104 0.000 2.046 129 L HA -0.155 4.179 4.340 -0.010 0.000 0.208 129 L C 1.142 177.960 176.870 -0.087 0.000 1.077 129 L CA 1.272 56.122 54.840 0.016 0.000 0.747 129 L CB -1.276 40.816 42.059 0.055 0.000 0.896 129 L HN 0.047 nan 8.230 nan 0.000 0.432 133 G N 2.034 110.809 108.800 -0.041 0.000 2.366 133 G HA2 -0.203 3.751 3.960 -0.010 0.000 0.299 133 G HA3 -0.203 3.751 3.960 -0.010 0.000 0.299 133 G C -0.181 174.760 174.900 0.069 0.000 1.020 133 G CA 0.315 45.435 45.100 0.033 0.000 1.026 133 G HN 0.294 nan 8.290 nan 0.000 0.512 134 V N 0.722 120.662 119.914 0.044 0.000 2.461 134 V HA 0.406 4.520 4.120 -0.010 0.000 0.275 134 V C 0.334 176.485 176.094 0.094 0.000 1.047 134 V CA -0.543 61.812 62.300 0.091 0.000 0.955 134 V CB 1.535 33.404 31.823 0.076 0.000 0.988 134 V HN 0.401 nan 8.190 nan 0.000 0.471 135 E N 4.442 124.712 120.200 0.117 0.000 2.191 135 E HA 0.503 4.847 4.350 -0.010 0.000 0.274 135 E C -0.777 175.900 176.600 0.128 0.000 0.948 135 E CA -0.666 55.792 56.400 0.098 0.000 0.802 135 E CB 2.591 32.336 29.700 0.074 0.000 1.137 135 E HN 0.492 nan 8.360 nan 0.000 0.397 136 L N 3.609 124.895 121.223 0.105 0.000 2.290 136 L HA 0.289 4.623 4.340 -0.010 0.000 0.284 136 L C 1.630 178.541 176.870 0.069 0.000 1.078 136 L CA -0.282 54.623 54.840 0.108 0.000 0.815 136 L CB 0.583 42.697 42.059 0.092 0.000 1.162 136 L HN 0.520 nan 8.230 nan 0.000 0.435 137 I N 2.272 122.875 120.570 0.055 0.000 2.353 137 I HA -0.071 4.093 4.170 -0.010 0.000 0.248 137 I C 1.060 177.188 176.117 0.018 0.000 1.119 137 I CA 0.901 62.216 61.300 0.024 0.000 1.417 137 I CB 0.094 38.095 38.000 0.001 0.000 1.078 137 I HN 0.692 nan 8.210 nan 0.000 0.421 138 A N -0.235 122.599 122.820 0.022 0.000 2.539 138 A HA 0.713 5.027 4.320 -0.010 0.000 0.296 138 A C -0.040 177.562 177.584 0.030 0.000 1.073 138 A CA -0.024 52.023 52.037 0.018 0.000 0.700 138 A CB 1.014 20.016 19.000 0.004 0.000 1.296 138 A HN 0.412 nan 8.150 nan 0.000 0.405 139 G N -1.115 107.700 108.800 0.025 0.000 2.756 139 G HA2 0.256 4.210 3.960 -0.010 0.000 0.678 139 G HA3 0.256 4.210 3.960 -0.010 0.000 0.678 139 G C -0.668 174.251 174.900 0.031 0.000 1.349 139 G CA -0.408 44.709 45.100 0.028 0.000 0.847 139 G HN 1.741 nan 8.290 nan 0.000 0.548 140 V N 1.723 121.655 119.914 0.030 0.000 2.364 140 V HA 0.387 4.501 4.120 -0.010 0.000 0.272 140 V C 1.850 177.963 176.094 0.031 0.000 1.036 140 V CA 0.548 62.865 62.300 0.028 0.000 0.880 140 V CB 1.190 33.026 31.823 0.023 0.000 0.991 140 V HN 0.936 nan 8.190 nan 0.000 0.460 141 R N 3.514 124.033 120.500 0.032 0.000 2.081 141 R HA -0.167 4.167 4.340 -0.010 0.000 0.235 141 R C 1.908 178.224 176.300 0.028 0.000 1.131 141 R CA 2.263 58.383 56.100 0.034 0.000 0.960 141 R CB -0.333 29.987 30.300 0.033 0.000 0.856 141 R HN 0.915 nan 8.270 nan 0.000 0.436 142 D N -0.657 119.756 120.400 0.023 0.000 2.178 142 D HA -0.090 4.544 4.640 -0.010 0.000 0.201 142 D C 1.835 178.147 176.300 0.020 0.000 0.980 142 D CA 1.380 55.391 54.000 0.019 0.000 0.842 142 D CB -0.376 40.434 40.800 0.016 0.000 0.948 142 D HN 0.363 nan 8.370 nan 0.000 0.472 143 S N -0.401 115.313 115.700 0.022 0.000 2.428 143 S HA 0.366 4.830 4.470 -0.010 0.000 0.230 143 S C 1.619 176.234 174.600 0.024 0.000 1.014 143 S CA 0.439 58.653 58.200 0.023 0.000 0.957 143 S CB -0.121 63.093 63.200 0.024 0.000 0.784 143 S HN 0.863 nan 8.310 nan 0.000 0.499 144 A N 1.069 123.904 122.820 0.025 0.000 2.546 144 A HA 0.396 4.710 4.320 -0.010 0.000 0.243 144 A C 0.826 178.417 177.584 0.013 0.000 1.063 144 A CA 0.092 52.142 52.037 0.022 0.000 0.757 144 A CB -0.563 18.454 19.000 0.028 0.000 0.991 144 A HN 0.565 nan 8.150 nan 0.000 0.503 145 L N 0.565 121.790 121.223 0.004 0.000 4.291 145 L HA -0.274 4.060 4.340 -0.010 0.000 0.413 145 L C 1.723 178.602 176.870 0.015 0.000 1.162 145 L CA 1.108 55.943 54.840 -0.009 0.000 0.961 145 L CB -1.405 40.632 42.059 -0.036 0.000 2.095 145 L HN 0.949 nan 8.230 nan 0.000 0.838 146 R N -0.627 119.890 120.500 0.028 0.000 2.206 146 R HA 0.108 4.442 4.340 -0.010 0.000 0.198 146 R C 0.692 177.023 176.300 0.051 0.000 0.986 146 R CA 0.240 56.362 56.100 0.036 0.000 1.029 146 R CB 0.278 30.595 30.300 0.028 0.000 0.966 146 R HN 0.219 nan 8.270 nan 0.000 0.487 147 D N 1.140 121.576 120.400 0.059 0.000 2.256 147 D HA 0.121 4.755 4.640 -0.010 0.000 0.240 147 D C -0.441 175.933 176.300 0.124 0.000 1.062 147 D CA -0.405 53.638 54.000 0.072 0.000 0.832 147 D CB 0.802 41.635 40.800 0.056 0.000 1.135 147 D HN -0.121 nan 8.370 nan 0.000 0.484 151 C N 1.641 120.950 119.300 0.015 0.000 3.080 151 C HA 0.938 5.392 4.460 -0.010 0.000 0.307 151 C C -0.951 174.048 174.990 0.015 0.000 1.311 151 C CA -1.156 57.847 59.018 -0.025 0.000 1.533 151 C CB 0.337 28.044 27.740 -0.054 0.000 1.970 151 C HN 1.139 nan 8.230 nan 0.000 0.467 152 L N 2.000 123.245 121.223 0.037 0.000 2.334 152 L HA 0.714 5.048 4.340 -0.010 0.000 0.273 152 L C -0.391 176.625 176.870 0.244 0.000 1.013 152 L CA -0.650 54.285 54.840 0.157 0.000 0.816 152 L CB 1.448 43.632 42.059 0.208 0.000 1.278 152 L HN 0.563 nan 8.230 nan 0.000 0.431 153 I N 1.004 121.678 120.570 0.174 0.000 2.608 153 I HA 0.277 4.441 4.170 -0.010 0.000 0.295 153 I C 0.344 176.173 176.117 -0.480 0.000 1.049 153 I CA -0.344 60.941 61.300 -0.025 0.000 1.063 153 I CB 2.280 40.230 38.000 -0.084 0.000 1.248 153 I HN 0.701 nan 8.210 nan 0.000 0.424 154 S N 3.487 118.722 115.700 -0.775 0.000 2.593 154 S HA 0.115 4.579 4.470 -0.010 0.000 0.269 154 S C 1.042 175.300 174.600 -0.571 0.000 1.334 154 S CA -0.147 57.324 58.200 -1.215 0.000 1.015 154 S CB 1.379 64.148 63.200 -0.719 0.000 0.912 154 S HN 0.736 nan 8.310 nan 0.000 0.541 155 E N 1.383 121.311 120.200 -0.454 0.000 2.077 155 E HA -0.142 4.202 4.350 -0.010 0.000 0.193 155 E C 1.860 178.352 176.600 -0.180 0.000 0.989 155 E CA 1.496 57.753 56.400 -0.239 0.000 0.800 155 E CB -0.331 29.274 29.700 -0.157 0.000 0.746 155 E HN 0.752 nan 8.360 nan 0.000 0.452 156 S N 0.511 116.111 115.700 -0.168 0.000 2.368 156 S HA -0.148 4.316 4.470 -0.010 0.000 0.225 156 S C 1.764 176.289 174.600 -0.125 0.000 1.030 156 S CA 0.874 59.005 58.200 -0.115 0.000 0.999 156 S CB -0.272 62.879 63.200 -0.083 0.000 0.844 156 S HN 0.254 nan 8.310 nan 0.000 0.459 157 L N 2.012 123.139 121.223 -0.160 0.000 2.056 157 L HA 0.056 4.390 4.340 -0.010 0.000 0.207 157 L C 2.347 179.091 176.870 -0.210 0.000 1.078 157 L CA 1.778 56.516 54.840 -0.169 0.000 0.749 157 L CB -1.201 40.761 42.059 -0.162 0.000 0.901 157 L HN 0.243 nan 8.230 nan 0.000 0.433 158 A N -0.346 122.357 122.820 -0.196 0.000 1.902 158 A HA -0.266 4.049 4.320 -0.010 0.000 0.217 158 A C 2.546 180.042 177.584 -0.148 0.000 1.181 158 A CA 1.854 53.786 52.037 -0.174 0.000 0.623 158 A CB -0.654 18.258 19.000 -0.148 0.000 0.818 158 A HN 0.518 nan 8.150 nan 0.000 0.443 159 R N -0.009 120.418 120.500 -0.122 0.000 2.081 159 R HA -0.064 4.270 4.340 -0.010 0.000 0.235 159 R C 1.559 177.811 176.300 -0.080 0.000 1.131 159 R CA 1.601 57.650 56.100 -0.086 0.000 0.960 159 R CB -0.574 29.684 30.300 -0.069 0.000 0.856 159 R HN 0.478 nan 8.270 nan 0.000 0.436 163 G N 0.284 109.049 108.800 -0.058 0.000 2.795 163 G HA2 0.324 4.278 3.960 -0.010 0.000 0.664 163 G HA3 0.324 4.278 3.960 -0.010 0.000 0.664 163 G C 0.007 174.882 174.900 -0.041 0.000 1.381 163 G CA 0.646 45.716 45.100 -0.051 0.000 0.853 163 G HN 1.568 nan 8.290 nan 0.000 0.545 164 D N -2.114 118.265 120.400 -0.035 0.000 2.689 164 D HA -0.141 4.493 4.640 -0.010 0.000 0.237 164 D C 1.579 177.863 176.300 -0.027 0.000 1.148 164 D CA 2.515 56.500 54.000 -0.026 0.000 0.656 164 D CB -1.024 39.766 40.800 -0.017 0.000 1.050 164 D HN 1.913 nan 8.370 nan 0.000 0.426 165 V N -2.368 117.523 119.914 -0.039 0.000 3.541 165 V HA 0.270 4.384 4.120 -0.010 0.000 0.267 165 V C 1.256 177.335 176.094 -0.025 0.000 1.213 165 V CA -0.050 62.225 62.300 -0.041 0.000 1.149 165 V CB -0.144 31.637 31.823 -0.069 0.000 0.822 165 V HN 0.310 nan 8.190 nan 0.000 0.462 166 L N 3.003 124.215 121.223 -0.018 0.000 2.559 166 L HA 0.565 4.899 4.340 -0.010 0.000 0.274 166 L C 1.377 178.246 176.870 -0.001 0.000 1.205 166 L CA 1.814 56.650 54.840 -0.007 0.000 0.907 166 L CB 0.249 42.306 42.059 -0.003 0.000 1.153 166 L HN 0.605 nan 8.230 nan 0.000 0.490 167 G N 2.634 111.437 108.800 0.004 0.000 2.199 167 G HA2 -0.285 3.669 3.960 -0.010 0.000 0.254 167 G HA3 -0.285 3.669 3.960 -0.010 0.000 0.254 167 G C 0.640 175.545 174.900 0.008 0.000 0.982 167 G CA 0.388 45.493 45.100 0.008 0.000 0.632 167 G HN 0.604 nan 8.290 nan 0.000 0.529 168 K N 0.153 120.555 120.400 0.004 0.000 2.180 168 K HA 0.549 4.863 4.320 -0.010 0.000 0.251 168 K C 0.614 177.222 176.600 0.013 0.000 1.014 168 K CA -0.147 56.143 56.287 0.006 0.000 0.913 168 K CB 0.449 32.949 32.500 -0.001 0.000 1.008 168 K HN 0.263 nan 8.250 nan 0.000 0.490 169 R N 1.247 121.758 120.500 0.019 0.000 2.562 169 R HA 0.450 4.784 4.340 -0.010 0.000 0.298 169 R C -0.788 175.532 176.300 0.034 0.000 0.961 169 R CA -0.605 55.511 56.100 0.026 0.000 0.881 169 R CB 1.010 31.326 30.300 0.027 0.000 1.159 169 R HN 0.341 nan 8.270 nan 0.000 0.450 170 L N 3.404 124.650 121.223 0.038 0.000 2.346 170 L HA 0.666 5.000 4.340 -0.010 0.000 0.274 170 L C -0.229 176.672 176.870 0.052 0.000 1.007 170 L CA -0.834 54.033 54.840 0.046 0.000 0.818 170 L CB 1.825 43.906 42.059 0.036 0.000 1.284 170 L HN 0.675 nan 8.230 nan 0.000 0.424 171 R N 1.819 122.350 120.500 0.053 0.000 2.739 171 R HA 0.678 5.012 4.340 -0.010 0.000 0.271 171 R C -3.055 173.274 176.300 0.048 0.000 1.010 171 R CA -1.990 54.142 56.100 0.052 0.000 0.897 171 R CB 1.351 31.677 30.300 0.043 0.000 1.236 171 R HN 0.138 nan 8.270 nan 0.000 0.466 172 P HA 0.046 nan 4.420 nan 0.000 0.269 172 P C 0.111 177.433 177.300 0.036 0.000 1.209 172 P CA 0.180 63.304 63.100 0.041 0.000 0.776 172 P CB 1.010 32.733 31.700 0.039 0.000 0.876 173 A N 2.777 125.618 122.820 0.035 0.000 1.978 173 A HA -0.154 4.160 4.320 -0.010 0.000 0.220 173 A C 1.973 179.569 177.584 0.020 0.000 1.170 173 A CA 2.167 54.219 52.037 0.025 0.000 0.636 173 A CB -1.479 17.532 19.000 0.019 0.000 0.810 173 A HN 0.574 nan 8.150 nan 0.000 0.448 174 E N -0.498 119.716 120.200 0.024 0.000 2.474 174 E HA 0.339 4.683 4.350 -0.010 0.000 0.195 174 E C 0.874 177.485 176.600 0.017 0.000 1.039 174 E CA 0.511 56.922 56.400 0.019 0.000 0.881 174 E CB -0.625 29.088 29.700 0.022 0.000 0.970 174 E HN 0.500 nan 8.360 nan 0.000 0.486 175 S N 0.881 116.592 115.700 0.019 0.000 2.549 175 S HA 0.157 4.621 4.470 -0.010 0.000 0.286 175 S C 0.565 175.171 174.600 0.011 0.000 1.314 175 S CA -0.290 57.920 58.200 0.015 0.000 1.062 175 S CB 0.479 63.690 63.200 0.019 0.000 0.865 175 S HN 0.256 nan 8.310 nan 0.000 0.498 176 K N 2.617 123.021 120.400 0.007 0.000 2.440 176 K HA 0.212 4.526 4.320 -0.010 0.000 0.206 176 K C 0.216 176.818 176.600 0.003 0.000 1.025 176 K CA -0.034 56.256 56.287 0.005 0.000 1.135 176 K CB 0.183 32.685 32.500 0.003 0.000 0.856 176 K HN 0.426 nan 8.250 nan 0.000 0.502 177 S N 1.464 117.166 115.700 0.003 0.000 2.607 177 S HA 0.206 4.670 4.470 -0.010 0.000 0.303 177 S C 0.213 174.815 174.600 0.003 0.000 1.086 177 S CA -0.615 57.585 58.200 -0.000 0.000 0.995 177 S CB 1.379 64.575 63.200 -0.006 0.000 1.084 177 S HN 0.272 nan 8.310 nan 0.000 0.507 178 D N 1.601 122.002 120.400 0.002 0.000 2.340 178 D HA 0.009 4.643 4.640 -0.010 0.000 0.220 178 D C 0.678 176.982 176.300 0.005 0.000 1.039 178 D CA -0.111 53.892 54.000 0.005 0.000 0.866 178 D CB -0.187 40.615 40.800 0.004 0.000 0.913 178 D HN 0.459 nan 8.370 nan 0.000 0.523 179 R N 0.467 120.967 120.500 0.001 0.000 2.570 179 R HA 0.393 4.727 4.340 -0.010 0.000 0.277 179 R C -0.773 175.536 176.300 0.015 0.000 1.039 179 R CA 0.022 56.122 56.100 0.000 0.000 1.065 179 R CB 0.353 30.643 30.300 -0.016 0.000 0.964 179 R HN 0.136 nan 8.270 nan 0.000 0.428 180 A N 4.788 127.622 122.820 0.024 0.000 2.566 180 A HA 0.535 4.850 4.320 -0.010 0.000 0.292 180 A C -1.028 176.593 177.584 0.061 0.000 1.112 180 A CA -0.942 51.120 52.037 0.042 0.000 0.707 180 A CB 1.184 20.205 19.000 0.035 0.000 1.302 180 A HN 0.699 nan 8.150 nan 0.000 0.409 181 I N 1.154 121.772 120.570 0.081 0.000 2.353 181 I HA 0.365 4.529 4.170 -0.010 0.000 0.293 181 I C 0.128 176.282 176.117 0.061 0.000 0.992 181 I CA -0.175 61.184 61.300 0.099 0.000 1.268 181 I CB 1.947 40.020 38.000 0.123 0.000 1.387 181 I HN 0.561 nan 8.210 nan 0.000 0.478 182 T N 6.669 121.256 114.554 0.056 0.000 2.837 182 T HA 0.477 4.821 4.350 -0.010 0.000 0.285 182 T C 0.188 174.906 174.700 0.031 0.000 0.984 182 T CA -0.355 61.767 62.100 0.038 0.000 1.049 182 T CB 0.759 69.648 68.868 0.036 0.000 0.947 182 T HN 0.276 nan 8.240 nan 0.000 0.472 183 I N 3.087 123.668 120.570 0.019 0.000 2.347 183 I HA 0.213 4.377 4.170 -0.010 0.000 0.294 183 I C 1.482 177.610 176.117 0.019 0.000 1.090 183 I CA -0.054 61.255 61.300 0.014 0.000 1.314 183 I CB 0.750 38.748 38.000 -0.002 0.000 1.423 183 I HN 0.876 nan 8.210 nan 0.000 0.503 184 G N 4.594 113.410 108.800 0.027 0.000 2.838 184 G HA2 0.403 4.357 3.960 -0.010 0.000 0.210 184 G HA3 0.403 4.357 3.960 -0.010 0.000 0.210 184 G C 0.533 175.455 174.900 0.036 0.000 1.153 184 G CA 0.304 45.422 45.100 0.030 0.000 0.778 184 G HN 0.746 nan 8.290 nan 0.000 0.539 185 G N -1.457 107.371 108.800 0.046 0.000 2.601 185 G HA2 0.466 4.420 3.960 -0.010 0.000 0.291 185 G HA3 0.466 4.420 3.960 -0.010 0.000 0.291 185 G C -2.086 172.857 174.900 0.071 0.000 1.456 185 G CA -0.424 44.713 45.100 0.062 0.000 0.804 185 G HN 0.354 nan 8.290 nan 0.000 0.499 186 V N 0.877 120.826 119.914 0.060 0.000 2.531 186 V HA 0.664 4.779 4.120 -0.010 0.000 0.301 186 V C -0.596 175.535 176.094 0.062 0.000 1.034 186 V CA -0.737 61.566 62.300 0.005 0.000 0.865 186 V CB 0.937 32.726 31.823 -0.057 0.000 0.995 186 V HN 0.806 nan 8.190 nan 0.000 0.424 187 F N 0.773 120.729 119.950 0.010 0.000 2.458 187 F HA 0.704 5.223 4.527 -0.012 0.000 0.330 187 F C 0.200 176.016 175.800 0.027 0.000 1.082 187 F CA -1.052 56.965 58.000 0.028 0.000 0.995 187 F CB 0.854 39.886 39.000 0.052 0.000 1.170 187 F HN 0.471 nan 8.300 nan 0.000 0.478 188 E N 2.093 122.400 120.200 0.179 0.000 2.414 188 E HA -0.040 4.304 4.350 -0.010 0.000 0.263 188 E C -0.599 176.093 176.600 0.153 0.000 1.000 188 E CA -0.235 56.222 56.400 0.095 0.000 0.914 188 E CB 0.388 30.161 29.700 0.123 0.000 0.948 188 E HN 0.573 nan 8.360 nan 0.000 0.444 189 D N 2.914 123.334 120.400 0.033 0.000 2.472 189 D HA -0.001 4.634 4.640 -0.010 0.000 0.237 189 D C 0.239 176.642 176.300 0.171 0.000 1.141 189 D CA 0.371 54.410 54.000 0.065 0.000 0.875 189 D CB 0.503 41.306 40.800 0.004 0.000 1.192 189 D HN 0.308 nan 8.370 nan 0.000 0.450 190 L N 3.224 124.597 121.223 0.250 0.000 2.473 190 L HA 0.162 4.496 4.340 -0.010 0.000 0.268 190 L C -1.765 175.175 176.870 0.117 0.000 1.215 190 L CA -1.493 53.478 54.840 0.220 0.000 0.823 190 L CB -0.165 42.037 42.059 0.239 0.000 1.099 190 L HN 0.166 nan 8.230 nan 0.000 0.483 191 P HA 0.089 nan 4.420 nan 0.000 0.266 191 P C -0.182 177.111 177.300 -0.011 0.000 1.195 191 P CA 0.215 63.298 63.100 -0.028 0.000 0.768 191 P CB 0.224 31.818 31.700 -0.178 0.000 0.838 192 H N 0.684 119.739 119.070 -0.025 0.000 2.660 192 H HA 0.238 4.788 4.556 -0.010 0.000 0.374 192 H C 0.866 176.175 175.328 -0.030 0.000 1.291 192 H CA -0.005 56.033 56.048 -0.016 0.000 1.437 192 H CB -0.781 28.970 29.762 -0.018 0.000 1.509 192 H HN 0.648 nan 8.280 nan 0.000 0.614 193 N N -1.133 117.557 118.700 -0.017 0.000 2.727 193 N HA -0.176 4.558 4.740 -0.010 0.000 0.249 193 N C -0.426 175.070 175.510 -0.024 0.000 1.048 193 N CA 0.885 53.922 53.050 -0.021 0.000 0.714 193 N CB -0.662 37.804 38.487 -0.035 0.000 0.959 193 N HN 0.815 nan 8.380 nan 0.000 0.544 194 S N -1.252 114.449 115.700 0.003 0.000 2.548 194 S HA 0.535 4.999 4.470 -0.010 0.000 0.286 194 S C 1.133 175.781 174.600 0.079 0.000 1.098 194 S CA -0.109 58.109 58.200 0.030 0.000 0.930 194 S CB 1.572 64.793 63.200 0.036 0.000 1.070 194 S HN 0.268 nan 8.310 nan 0.000 0.480 195 S N 3.122 118.897 115.700 0.125 0.000 2.442 195 S HA 0.095 4.559 4.470 -0.010 0.000 0.236 195 S C 0.679 175.376 174.600 0.162 0.000 1.007 195 S CA 0.523 58.819 58.200 0.159 0.000 0.965 195 S CB -0.721 62.621 63.200 0.237 0.000 0.773 195 S HN 0.683 nan 8.310 nan 0.000 0.504 196 I N 2.373 123.041 120.570 0.164 0.000 2.291 196 I HA 0.281 4.445 4.170 -0.010 0.000 0.292 196 I C -0.377 175.792 176.117 0.087 0.000 1.064 196 I CA -0.154 61.198 61.300 0.087 0.000 1.269 196 I CB 0.572 38.521 38.000 -0.085 0.000 1.418 196 I HN 0.241 nan 8.210 nan 0.000 0.485 197 Q N 6.044 125.890 119.800 0.077 0.000 2.321 197 Q HA 0.824 5.158 4.340 -0.010 0.000 0.270 197 Q C -1.034 175.006 176.000 0.067 0.000 1.032 197 Q CA -0.814 55.036 55.803 0.077 0.000 0.784 197 Q CB 3.024 31.799 28.738 0.061 0.000 1.264 197 Q HN 0.756 nan 8.270 nan 0.000 0.448 198 A N 2.591 125.473 122.820 0.103 0.000 2.491 198 A HA 0.469 4.783 4.320 -0.010 0.000 0.293 198 A C -1.261 176.441 177.584 0.197 0.000 1.047 198 A CA -0.865 51.234 52.037 0.103 0.000 0.735 198 A CB 1.106 20.124 19.000 0.030 0.000 1.281 198 A HN 0.636 nan 8.150 nan 0.000 0.398 202 L N 2.767 123.776 121.223 -0.357 0.000 2.354 202 L HA 0.694 5.028 4.340 -0.010 0.000 0.264 202 L C -2.416 174.230 176.870 -0.375 0.000 1.008 202 L CA -1.932 52.624 54.840 -0.473 0.000 0.819 202 L CB 2.845 44.372 42.059 -0.886 0.000 1.339 202 L HN 0.245 nan 8.230 nan 0.000 0.420 203 P HA 0.126 nan 4.420 nan 0.000 0.271 203 P C 0.691 177.970 177.300 -0.036 0.000 1.216 203 P CA -0.019 63.030 63.100 -0.085 0.000 0.776 203 P CB 0.888 32.628 31.700 0.066 0.000 0.881 204 I N 2.156 122.730 120.570 0.007 0.000 2.567 204 I HA -0.210 3.955 4.170 -0.010 0.000 0.257 204 I C 1.492 177.698 176.117 0.147 0.000 1.184 204 I CA 1.519 62.861 61.300 0.070 0.000 1.451 204 I CB -0.177 37.873 38.000 0.083 0.000 1.089 204 I HN 0.386 nan 8.210 nan 0.000 0.441 205 T N -2.492 112.156 114.554 0.157 0.000 3.098 205 T HA -0.132 4.212 4.350 -0.010 0.000 0.266 205 T C 0.526 175.368 174.700 0.237 0.000 1.145 205 T CA -0.121 62.077 62.100 0.163 0.000 1.092 205 T CB -0.488 68.452 68.868 0.120 0.000 0.908 205 T HN 0.196 nan 8.240 nan 0.000 0.526 209 A N 0.634 123.478 122.820 0.040 0.000 1.972 209 A HA 0.071 4.386 4.320 -0.010 0.000 0.219 209 A C 1.967 179.573 177.584 0.036 0.000 1.169 209 A CA 2.713 54.770 52.037 0.034 0.000 0.635 209 A CB -1.016 17.999 19.000 0.026 0.000 0.810 209 A HN 0.763 nan 8.150 nan 0.000 0.446 210 E N -0.628 119.597 120.200 0.041 0.000 2.077 210 E HA -0.185 4.159 4.350 -0.010 0.000 0.193 210 E C 2.271 178.902 176.600 0.051 0.000 0.989 210 E CA 1.804 58.232 56.400 0.047 0.000 0.800 210 E CB -1.107 28.620 29.700 0.045 0.000 0.746 210 E HN 0.646 nan 8.360 nan 0.000 0.452 211 S N -0.426 115.315 115.700 0.068 0.000 2.368 211 S HA -0.041 4.423 4.470 -0.010 0.000 0.224 211 S C 2.140 176.751 174.600 0.018 0.000 1.029 211 S CA 1.159 59.419 58.200 0.100 0.000 0.988 211 S CB -0.358 62.951 63.200 0.181 0.000 0.838 211 S HN 0.521 nan 8.310 nan 0.000 0.462 212 L N 0.911 122.130 121.223 -0.006 0.000 2.191 212 L HA -0.059 4.275 4.340 -0.010 0.000 0.212 212 L C 1.579 178.343 176.870 -0.176 0.000 1.103 212 L CA 1.282 56.042 54.840 -0.132 0.000 0.769 212 L CB -0.522 41.509 42.059 -0.046 0.000 0.908 212 L HN 0.385 nan 8.230 nan 0.000 0.438 213 N N -1.026 117.633 118.700 -0.068 0.000 2.236 213 N HA -0.012 4.722 4.740 -0.010 0.000 0.196 213 N C 0.293 175.830 175.510 0.045 0.000 1.114 213 N CA -0.319 52.728 53.050 -0.005 0.000 0.859 213 N CB 0.229 38.757 38.487 0.067 0.000 0.982 213 N HN 0.183 nan 8.380 nan 0.000 0.493 214 N N -0.349 118.333 118.700 -0.030 0.000 2.518 214 N HA -0.006 4.728 4.740 -0.010 0.000 0.266 214 N C -0.419 175.053 175.510 -0.063 0.000 1.196 214 N CA 0.205 53.280 53.050 0.042 0.000 0.947 214 N CB 0.444 38.955 38.487 0.040 0.000 1.098 214 N HN 0.113 nan 8.380 nan 0.000 0.450 215 W N 1.962 123.286 121.300 0.039 0.000 2.725 215 W HA 0.465 5.120 4.660 -0.008 0.000 0.336 215 W C -0.371 176.237 176.519 0.149 0.000 1.012 215 W CA -0.249 57.149 57.345 0.087 0.000 1.566 215 W CB 0.421 29.939 29.460 0.097 0.000 1.068 215 W HN 0.277 nan 8.180 nan 0.000 0.546 216 I N 1.121 121.852 120.570 0.269 0.000 2.390 216 I HA 0.561 4.725 4.170 -0.010 0.000 0.283 216 I C 0.910 177.149 176.117 0.202 0.000 1.016 216 I CA -0.152 61.281 61.300 0.222 0.000 1.151 216 I CB 0.452 38.472 38.000 0.034 0.000 1.293 216 I HN 0.075 nan 8.210 nan 0.000 0.458 217 G N 5.462 114.419 108.800 0.262 0.000 2.698 217 G HA2 -0.332 3.622 3.960 -0.010 0.000 0.233 217 G HA3 -0.332 3.622 3.960 -0.010 0.000 0.233 217 G C 0.209 175.177 174.900 0.113 0.000 1.352 217 G CA 0.125 45.330 45.100 0.175 0.000 0.879 217 G HN 1.028 nan 8.290 nan 0.000 0.567 218 N N -0.234 118.504 118.700 0.064 0.000 2.714 218 N HA -0.149 4.585 4.740 -0.010 0.000 0.253 218 N C -0.022 175.526 175.510 0.063 0.000 1.024 218 N CA 1.505 54.586 53.050 0.051 0.000 0.726 218 N CB -1.075 37.461 38.487 0.081 0.000 0.908 218 N HN 0.684 nan 8.380 nan 0.000 0.542 219 D N 0.645 121.048 120.400 0.005 0.000 2.688 219 D HA 0.032 4.666 4.640 -0.010 0.000 0.228 219 D C 1.367 177.649 176.300 -0.029 0.000 1.116 219 D CA 0.018 54.024 54.000 0.009 0.000 1.023 219 D CB -0.021 40.723 40.800 -0.093 0.000 1.100 219 D HN 0.666 nan 8.370 nan 0.000 0.487 220 R N -0.409 120.081 120.500 -0.015 0.000 2.362 220 R HA 0.085 4.419 4.340 -0.010 0.000 0.227 220 R C -0.262 175.884 176.300 -0.257 0.000 0.905 220 R CA -0.252 55.748 56.100 -0.166 0.000 1.067 220 R CB 0.046 30.194 30.300 -0.253 0.000 1.078 220 R HN 0.061 nan 8.270 nan 0.000 0.516 221 Y N 0.903 121.156 120.300 -0.079 0.000 2.420 221 Y HA 0.478 5.022 4.550 -0.009 0.000 0.334 221 Y C 0.218 176.044 175.900 -0.122 0.000 1.094 221 Y CA -1.253 56.793 58.100 -0.089 0.000 1.126 221 Y CB 1.609 40.006 38.460 -0.106 0.000 1.217 221 Y HN -0.141 nan 8.280 nan 0.000 0.462 222 I N 2.717 123.287 120.570 -0.001 0.000 2.336 222 I HA 0.563 4.727 4.170 -0.010 0.000 0.292 222 I C -0.361 175.588 176.117 -0.279 0.000 0.991 222 I CA -0.769 60.412 61.300 -0.199 0.000 1.227 222 I CB 1.355 39.166 38.000 -0.315 0.000 1.366 222 I HN 0.659 nan 8.210 nan 0.000 0.466 223 A N 6.814 129.427 122.820 -0.344 0.000 2.287 223 A HA 0.679 4.993 4.320 -0.010 0.000 0.317 223 A C -1.326 176.047 177.584 -0.352 0.000 1.220 223 A CA -0.314 51.565 52.037 -0.264 0.000 0.835 223 A CB 0.266 19.146 19.000 -0.201 0.000 1.180 223 A HN 0.583 nan 8.150 nan 0.000 0.500 224 Y N 1.389 121.637 120.300 -0.086 0.000 2.341 224 Y HA 0.524 5.067 4.550 -0.011 0.000 0.337 224 Y C 0.065 175.895 175.900 -0.117 0.000 1.014 224 Y CA -0.640 57.385 58.100 -0.126 0.000 1.111 224 Y CB 2.002 40.367 38.460 -0.157 0.000 1.194 224 Y HN 0.373 nan 8.280 nan 0.000 0.462 225 V N 4.389 124.334 119.914 0.051 0.000 2.531 225 V HA 0.461 4.575 4.120 -0.010 0.000 0.301 225 V C -0.475 175.626 176.094 0.012 0.000 1.034 225 V CA -1.195 61.111 62.300 0.009 0.000 0.865 225 V CB 1.750 33.575 31.823 0.004 0.000 0.995 225 V HN 0.699 nan 8.190 nan 0.000 0.424 226 R N 4.846 125.332 120.500 -0.022 0.000 2.229 226 R HA 0.614 4.949 4.340 -0.010 0.000 0.332 226 R C -1.067 175.219 176.300 -0.024 0.000 0.989 226 R CA -0.543 55.545 56.100 -0.020 0.000 0.842 226 R CB 0.861 31.128 30.300 -0.055 0.000 1.119 226 R HN 0.699 nan 8.270 nan 0.000 0.456 227 L N 4.430 125.650 121.223 -0.006 0.000 2.418 227 L HA 0.426 4.760 4.340 -0.010 0.000 0.265 227 L C 0.934 177.784 176.870 -0.034 0.000 1.143 227 L CA -0.759 54.074 54.840 -0.012 0.000 0.809 227 L CB 0.686 42.749 42.059 0.008 0.000 1.124 227 L HN 0.478 nan 8.230 nan 0.000 0.456 228 R N 1.264 121.744 120.500 -0.035 0.000 2.679 228 R HA 0.248 4.582 4.340 -0.010 0.000 0.269 228 R C -2.307 173.974 176.300 -0.032 0.000 1.076 228 R CA -1.725 54.348 56.100 -0.046 0.000 1.160 228 R CB -0.395 29.882 30.300 -0.037 0.000 1.054 228 R HN 0.299 nan 8.270 nan 0.000 0.507 229 P HA -0.021 nan 4.420 nan 0.000 0.265 229 P C 0.594 177.887 177.300 -0.012 0.000 1.193 229 P CA 0.882 63.968 63.100 -0.022 0.000 0.765 229 P CB 0.494 32.180 31.700 -0.023 0.000 0.823 230 G N 1.189 109.986 108.800 -0.005 0.000 2.176 230 G HA2 -0.213 3.741 3.960 -0.010 0.000 0.253 230 G HA3 -0.213 3.741 3.960 -0.010 0.000 0.253 230 G C 0.026 174.928 174.900 0.003 0.000 0.979 230 G CA -0.123 44.977 45.100 -0.000 0.000 0.641 230 G HN 0.531 nan 8.290 nan 0.000 0.530 231 V N 2.449 122.365 119.914 0.004 0.000 2.406 231 V HA 0.582 4.696 4.120 -0.010 0.000 0.272 231 V C 1.001 177.105 176.094 0.017 0.000 1.043 231 V CA 0.054 62.360 62.300 0.009 0.000 0.915 231 V CB 1.370 33.197 31.823 0.008 0.000 0.988 231 V HN 0.913 nan 8.190 nan 0.000 0.466 232 S N 6.620 122.332 115.700 0.020 0.000 2.565 232 S HA 0.389 4.853 4.470 -0.010 0.000 0.274 232 S C -1.552 173.069 174.600 0.035 0.000 1.309 232 S CA -1.180 57.036 58.200 0.027 0.000 1.043 232 S CB 1.509 64.723 63.200 0.024 0.000 0.939 232 S HN 0.512 nan 8.310 nan 0.000 0.504 233 P HA -0.067 nan 4.420 nan 0.000 0.217 233 P C 0.846 178.181 177.300 0.059 0.000 1.150 233 P CA 1.203 64.337 63.100 0.056 0.000 0.832 233 P CB -0.024 31.717 31.700 0.069 0.000 0.787 234 E N 0.093 120.324 120.200 0.052 0.000 2.268 234 E HA -0.120 4.224 4.350 -0.010 0.000 0.195 234 E C 2.097 178.723 176.600 0.042 0.000 0.995 234 E CA 1.447 57.877 56.400 0.050 0.000 0.836 234 E CB -0.774 28.949 29.700 0.039 0.000 0.763 234 E HN 0.342 nan 8.360 nan 0.000 0.491 235 S N 0.311 116.033 115.700 0.036 0.000 2.447 235 S HA -0.065 4.400 4.470 -0.010 0.000 0.233 235 S C 1.643 176.265 174.600 0.036 0.000 1.006 235 S CA 0.604 58.821 58.200 0.030 0.000 0.957 235 S CB -0.182 63.032 63.200 0.024 0.000 0.773 235 S HN 0.226 nan 8.310 nan 0.000 0.507 236 L N 0.993 122.244 121.223 0.047 0.000 2.611 236 L HA 0.183 4.517 4.340 -0.010 0.000 0.229 236 L C 1.427 178.341 176.870 0.072 0.000 1.137 236 L CA 0.060 54.933 54.840 0.055 0.000 0.901 236 L CB -0.358 41.735 42.059 0.057 0.000 1.098 236 L HN 0.162 nan 8.230 nan 0.000 0.456 237 D N 1.004 121.446 120.400 0.071 0.000 2.117 237 D HA -0.186 4.448 4.640 -0.010 0.000 0.197 237 D C 1.943 178.286 176.300 0.071 0.000 0.987 237 D CA 1.314 55.365 54.000 0.085 0.000 0.829 237 D CB 0.194 41.030 40.800 0.060 0.000 0.961 237 D HN 0.399 nan 8.370 nan 0.000 0.460 238 E N 0.558 120.785 120.200 0.045 0.000 2.077 238 E HA -0.114 4.231 4.350 -0.010 0.000 0.193 238 E C 2.112 178.743 176.600 0.053 0.000 0.989 238 E CA 0.946 57.368 56.400 0.036 0.000 0.800 238 E CB -0.053 29.660 29.700 0.021 0.000 0.746 238 E HN 0.181 nan 8.360 nan 0.000 0.452 239 A N 1.296 124.150 122.820 0.057 0.000 1.933 239 A HA -0.149 4.165 4.320 -0.010 0.000 0.218 239 A C 2.197 179.837 177.584 0.094 0.000 1.175 239 A CA 0.968 53.044 52.037 0.064 0.000 0.628 239 A CB -0.589 18.444 19.000 0.055 0.000 0.814 239 A HN 0.128 nan 8.150 nan 0.000 0.444 240 L N -0.819 120.475 121.223 0.118 0.000 2.046 240 L HA -0.159 4.175 4.340 -0.010 0.000 0.208 240 L C 2.596 179.591 176.870 0.208 0.000 1.077 240 L CA 1.016 55.961 54.840 0.175 0.000 0.747 240 L CB -0.430 41.758 42.059 0.214 0.000 0.896 240 L HN 0.426 nan 8.230 nan 0.000 0.432 241 L N -0.220 121.099 121.223 0.160 0.000 2.046 241 L HA -0.147 4.187 4.340 -0.010 0.000 0.208 241 L C 1.426 178.361 176.870 0.107 0.000 1.077 241 L CA 0.947 55.870 54.840 0.138 0.000 0.747 241 L CB -0.064 42.041 42.059 0.076 0.000 0.896 241 L HN 0.341 nan 8.230 nan 0.000 0.432 245 K N 0.853 121.275 120.400 0.036 0.000 2.097 245 K HA -0.027 4.287 4.320 -0.010 0.000 0.206 245 K C 1.949 178.489 176.600 -0.100 0.000 1.049 245 K CA 1.350 57.629 56.287 -0.014 0.000 0.933 245 K CB -0.009 32.492 32.500 0.001 0.000 0.717 245 K HN 0.104 nan 8.250 nan 0.000 0.442 246 R N -0.311 120.101 120.500 -0.147 0.000 2.096 246 R HA -0.118 4.216 4.340 -0.010 0.000 0.235 246 R C 1.524 177.530 176.300 -0.489 0.000 1.127 246 R CA 1.515 57.433 56.100 -0.303 0.000 0.968 246 R CB -0.087 29.991 30.300 -0.370 0.000 0.861 246 R HN 0.368 nan 8.270 nan 0.000 0.440 247 H N -2.008 116.759 119.070 -0.505 0.000 2.750 247 H HA 0.203 4.754 4.556 -0.009 0.000 0.263 247 H C 0.014 174.931 175.328 -0.684 0.000 0.964 247 H CA -0.062 55.507 56.048 -0.799 0.000 1.205 247 H CB 0.703 29.399 29.762 -1.777 0.000 1.454 247 H HN -0.003 nan 8.280 nan 0.000 0.503 248 Q N 1.325 120.946 119.800 -0.299 0.000 2.322 248 Q HA 0.362 4.696 4.340 -0.010 0.000 0.265 248 Q C -0.632 175.326 176.000 -0.071 0.000 0.985 248 Q CA -0.276 55.471 55.803 -0.094 0.000 0.849 248 Q CB 1.299 30.107 28.738 0.115 0.000 1.274 248 Q HN 0.524 nan 8.270 nan 0.000 0.449 252 V N 0.950 120.796 119.914 -0.113 0.000 2.343 252 V HA -0.101 4.013 4.120 -0.010 0.000 0.247 252 V C 2.407 178.511 176.094 0.016 0.000 1.051 252 V CA 2.065 64.296 62.300 -0.115 0.000 1.036 252 V CB -0.895 30.765 31.823 -0.272 0.000 0.654 252 V HN 0.540 nan 8.190 nan 0.000 0.451 253 F N 1.394 121.371 119.950 0.045 0.000 2.113 253 F HA -0.105 4.416 4.527 -0.010 0.000 0.297 253 F C 2.863 178.682 175.800 0.032 0.000 1.103 253 F CA 1.621 59.647 58.000 0.043 0.000 1.248 253 F CB -1.487 37.540 39.000 0.044 0.000 0.999 253 F HN 0.148 nan 8.300 nan 0.000 0.475 254 R N 0.772 121.402 120.500 0.216 0.000 2.105 254 R HA -0.141 4.193 4.340 -0.010 0.000 0.239 254 R C 2.235 178.592 176.300 0.096 0.000 1.135 254 R CA 2.185 58.359 56.100 0.124 0.000 0.967 254 R CB -1.970 28.381 30.300 0.084 0.000 0.861 254 R HN 0.407 nan 8.270 nan 0.000 0.442 255 K N 0.052 120.506 120.400 0.091 0.000 2.097 255 K HA 0.312 4.626 4.320 -0.010 0.000 0.206 255 K C 2.349 178.995 176.600 0.077 0.000 1.049 255 K CA 1.617 57.944 56.287 0.067 0.000 0.933 255 K CB -0.750 31.782 32.500 0.052 0.000 0.717 255 K HN 0.872 nan 8.250 nan 0.000 0.442 256 A N -0.551 122.336 122.820 0.111 0.000 2.307 256 A HA 0.491 4.805 4.320 -0.010 0.000 0.218 256 A C 1.728 179.361 177.584 0.081 0.000 1.228 256 A CA 0.831 52.929 52.037 0.101 0.000 0.857 256 A CB -0.750 18.331 19.000 0.134 0.000 0.897 256 A HN 1.567 nan 8.150 nan 0.000 0.495 257 G N -0.659 108.187 108.800 0.076 0.000 2.273 257 G HA2 -0.159 3.795 3.960 -0.010 0.000 0.280 257 G HA3 -0.159 3.795 3.960 -0.010 0.000 0.280 257 G C -0.057 174.863 174.900 0.033 0.000 1.047 257 G CA 0.419 45.550 45.100 0.052 0.000 0.869 257 G HN 0.826 nan 8.290 nan 0.000 0.502 258 V N -0.370 119.570 119.914 0.043 0.000 2.459 258 V HA 0.859 4.973 4.120 -0.010 0.000 0.295 258 V C 0.307 176.347 176.094 -0.090 0.000 1.029 258 V CA 0.154 62.420 62.300 -0.058 0.000 0.874 258 V CB 1.580 33.318 31.823 -0.143 0.000 0.985 258 V HN 0.912 nan 8.190 nan 0.000 0.438 259 E N 4.689 124.815 120.200 -0.122 0.000 2.210 259 E HA 0.816 5.160 4.350 -0.010 0.000 0.266 259 E C -1.099 175.388 176.600 -0.188 0.000 0.883 259 E CA -0.578 55.757 56.400 -0.107 0.000 0.761 259 E CB 2.066 31.750 29.700 -0.027 0.000 1.156 259 E HN 0.942 nan 8.360 nan 0.000 0.412 260 L N -1.488 119.605 121.223 -0.217 0.000 2.479 260 L HA 0.872 5.206 4.340 -0.010 0.000 0.255 260 L C -0.266 176.494 176.870 -0.183 0.000 1.026 260 L CA -1.095 53.578 54.840 -0.279 0.000 0.842 260 L CB 2.192 43.957 42.059 -0.490 0.000 1.444 260 L HN 0.871 nan 8.230 nan 0.000 0.409 261 H N -1.566 117.313 119.070 -0.317 0.000 3.008 261 H HA 0.551 5.102 4.556 -0.009 0.000 0.354 261 H C -1.894 173.229 175.328 -0.342 0.000 1.252 261 H CA -0.704 55.166 56.048 -0.296 0.000 1.117 261 H CB 1.095 30.804 29.762 -0.087 0.000 1.857 261 H HN 0.643 nan 8.280 nan 0.000 0.547 262 Y N 1.082 121.461 120.300 0.132 0.000 2.334 262 Y HA 0.467 5.010 4.550 -0.010 0.000 0.328 262 Y C 0.573 176.568 175.900 0.157 0.000 1.130 262 Y CA -0.234 57.909 58.100 0.072 0.000 1.163 262 Y CB 2.011 40.529 38.460 0.098 0.000 1.207 262 Y HN 0.803 nan 8.280 nan 0.000 0.471 263 S N 2.061 117.924 115.700 0.272 0.000 2.541 263 S HA 0.666 5.130 4.470 -0.010 0.000 0.271 263 S C -1.480 173.221 174.600 0.170 0.000 1.133 263 S CA -1.102 57.240 58.200 0.237 0.000 0.876 263 S CB 0.801 64.165 63.200 0.273 0.000 1.105 263 S HN 0.567 nan 8.310 nan 0.000 0.470 264 L N 2.063 123.368 121.223 0.136 0.000 2.349 264 L HA 0.576 4.910 4.340 -0.010 0.000 0.275 264 L C 0.455 177.396 176.870 0.118 0.000 1.115 264 L CA -0.155 54.749 54.840 0.107 0.000 0.820 264 L CB 1.257 43.367 42.059 0.086 0.000 1.135 264 L HN 0.816 nan 8.230 nan 0.000 0.445 265 T N 3.486 118.113 114.554 0.122 0.000 2.893 265 T HA 0.467 4.811 4.350 -0.010 0.000 0.293 265 T C -2.603 172.191 174.700 0.157 0.000 1.027 265 T CA -1.623 60.557 62.100 0.134 0.000 0.988 265 T CB 2.042 70.996 68.868 0.145 0.000 1.043 265 T HN 0.227 nan 8.240 nan 0.000 0.461 266 P HA 0.190 nan 4.420 nan 0.000 0.268 266 P C -1.177 176.278 177.300 0.259 0.000 1.205 266 P CA -0.292 62.916 63.100 0.180 0.000 0.771 266 P CB 0.166 31.941 31.700 0.125 0.000 0.858 267 F N 3.730 123.772 119.950 0.152 0.000 2.404 267 F HA 0.369 4.891 4.527 -0.008 0.000 0.358 267 F C 0.008 175.923 175.800 0.192 0.000 1.120 267 F CA -0.878 57.238 58.000 0.193 0.000 1.144 267 F CB 0.070 39.237 39.000 0.279 0.000 1.133 267 F HN 0.130 nan 8.300 nan 0.000 0.495 268 N N 6.070 124.597 118.700 -0.288 0.000 2.469 268 N HA 0.169 4.903 4.740 -0.010 0.000 0.253 268 N C 0.905 176.032 175.510 -0.639 0.000 0.970 268 N CA -0.516 52.306 53.050 -0.380 0.000 0.940 268 N CB 0.915 39.330 38.487 -0.121 0.000 1.128 268 N HN 0.866 nan 8.380 nan 0.000 0.503 269 R N 2.983 123.021 120.500 -0.770 0.000 2.235 269 R HA 0.020 4.354 4.340 -0.010 0.000 0.213 269 R C 0.325 176.529 176.300 -0.160 0.000 1.059 269 R CA 0.044 55.840 56.100 -0.506 0.000 0.997 269 R CB -0.140 30.022 30.300 -0.229 0.000 0.884 269 R HN 0.347 nan 8.270 nan 0.000 0.462 270 L N 2.406 123.541 121.223 -0.147 0.000 2.534 270 L HA 0.086 4.420 4.340 -0.010 0.000 0.271 270 L C -0.490 176.361 176.870 -0.032 0.000 1.178 270 L CA 0.708 55.501 54.840 -0.078 0.000 0.907 270 L CB 0.382 42.398 42.059 -0.072 0.000 1.164 270 L HN 0.218 nan 8.230 nan 0.000 0.482 271 R N 5.647 126.139 120.500 -0.013 0.000 2.713 271 R HA 0.364 4.698 4.340 -0.010 0.000 0.282 271 R C -1.454 174.846 176.300 0.000 0.000 1.472 271 R CA -0.643 55.460 56.100 0.006 0.000 1.060 271 R CB 0.575 30.893 30.300 0.030 0.000 1.237 271 R HN 0.709 nan 8.270 nan 0.000 0.484 272 L N 2.621 123.841 121.223 -0.005 0.000 2.453 272 L HA 0.162 4.496 4.340 -0.010 0.000 0.272 272 L C 0.925 177.794 176.870 -0.002 0.000 1.182 272 L CA 0.299 55.134 54.840 -0.008 0.000 0.858 272 L CB 0.637 42.690 42.059 -0.010 0.000 1.120 272 L HN 0.521 nan 8.230 nan 0.000 0.474 273 E N 2.173 122.371 120.200 -0.003 0.000 2.413 273 E HA -0.086 4.258 4.350 -0.010 0.000 0.263 273 E C -0.487 176.113 176.600 -0.001 0.000 1.015 273 E CA -0.721 55.679 56.400 0.000 0.000 0.916 273 E CB 0.719 30.419 29.700 -0.001 0.000 0.947 273 E HN 0.447 nan 8.360 nan 0.000 0.440 274 D N 5.199 125.600 120.400 0.001 0.000 2.472 274 D HA -0.014 4.620 4.640 -0.010 0.000 0.248 274 D C -1.957 174.342 176.300 -0.001 0.000 1.174 274 D CA -1.296 52.704 54.000 0.000 0.000 0.883 274 D CB 0.809 41.609 40.800 0.001 0.000 1.149 274 D HN 0.177 nan 8.370 nan 0.000 0.488 275 P HA 0.096 nan 4.420 nan 0.000 0.214 275 P C -0.286 177.013 177.300 -0.003 0.000 1.826 275 P CA -0.434 62.664 63.100 -0.003 0.000 0.977 275 P CB -0.538 31.160 31.700 -0.004 0.000 1.930 276 T N -1.614 112.939 114.554 -0.002 0.000 2.868 276 T HA 0.148 4.492 4.350 -0.010 0.000 0.292 276 T C 1.339 176.037 174.700 -0.003 0.000 1.028 276 T CA -0.660 61.438 62.100 -0.002 0.000 1.059 276 T CB 0.820 69.687 68.868 -0.001 0.000 0.991 276 T HN -0.160 nan 8.240 nan 0.000 0.531 277 L N 2.126 123.348 121.223 -0.002 0.000 2.046 277 L HA -0.026 4.308 4.340 -0.010 0.000 0.208 277 L C 2.840 179.708 176.870 -0.003 0.000 1.077 277 L CA 1.291 56.129 54.840 -0.003 0.000 0.747 277 L CB -1.082 40.976 42.059 -0.003 0.000 0.896 277 L HN 0.758 nan 8.230 nan 0.000 0.432 278 V N -0.572 119.341 119.914 -0.002 0.000 2.295 278 V HA -0.224 3.890 4.120 -0.010 0.000 0.246 278 V C 1.415 177.508 176.094 -0.002 0.000 1.049 278 V CA 0.912 63.211 62.300 -0.002 0.000 1.024 278 V CB -0.609 31.213 31.823 -0.001 0.000 0.648 278 V HN 0.453 nan 8.190 nan 0.000 0.447 282 R N 1.605 122.102 120.500 -0.004 0.000 2.148 282 R HA 0.033 4.368 4.340 -0.010 0.000 0.227 282 R C 1.336 177.633 176.300 -0.005 0.000 1.103 282 R CA 2.145 58.242 56.100 -0.004 0.000 0.983 282 R CB -0.338 29.960 30.300 -0.003 0.000 0.874 282 R HN 0.643 nan 8.270 nan 0.000 0.451 283 I N -1.474 119.093 120.570 -0.006 0.000 3.927 283 I HA 0.262 4.426 4.170 -0.010 0.000 0.332 283 I C -0.347 175.764 176.117 -0.008 0.000 1.485 283 I CA -0.871 60.425 61.300 -0.008 0.000 1.131 283 I CB 0.385 38.380 38.000 -0.009 0.000 1.092 283 I HN -0.042 nan 8.210 nan 0.000 0.410 284 Q N 0.000 119.796 119.800 -0.007 0.000 2.315 284 Q HA 0.000 4.334 4.340 -0.010 0.000 0.214 284 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 284 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 284 Q HN 0.000 nan 8.270 nan 0.000 0.481