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 2j3f_1_F DATA FIRST_RESID 72 DATA SEQUENCE PcLTGPRTcK DLLDRGHFLS GWHTIYLPDc RPLTVLcDMD TDGGGWTVFQ DATA SEQUENCE RRVDGSVDFY RDWATYKQGF GSRLGEFWLG NDNIHALTAQ GTSELRTDLV DATA SEQUENCE DFEDNYQFAK YRSFKVADEA EKYNLVLGAF VEGSAGDSLT FHNNQSFSTK DATA SEQUENCE DQDNDLNTGN cAVMFQGAWW YKNcHTSNLN GRYLRGTHGS FANGINWKSG DATA SEQUENCE KGYNYSYKVS EMKVRPA 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 72 P HA 0.000 nan 4.420 nan 0.000 0.216 72 P C 0.000 177.098 177.300 -0.336 0.000 1.155 72 P CA 0.000 62.987 63.100 -0.189 0.000 0.800 72 P CB 0.000 31.598 31.700 -0.170 0.000 0.726 73 c N 0.933 119.275 118.600 -0.429 0.000 2.344 73 c HA -0.274 4.296 4.570 -0.000 0.000 0.267 73 c C 2.167 176.039 174.090 -0.363 0.000 1.124 73 c CA 1.802 57.788 56.329 -0.573 0.000 1.819 73 c CB -1.250 41.123 42.510 -0.228 0.000 2.098 73 c HN 0.384 nan 8.230 nan 0.000 0.442 74 L N 0.993 122.095 121.223 -0.201 0.000 2.275 74 L HA -0.057 4.283 4.340 -0.000 0.000 0.215 74 L C 2.800 179.598 176.870 -0.121 0.000 1.119 74 L CA 2.003 56.767 54.840 -0.126 0.000 0.790 74 L CB -0.726 41.284 42.059 -0.082 0.000 0.919 74 L HN 0.720 nan 8.230 nan 0.000 0.443 75 T N -3.124 111.341 114.554 -0.147 0.000 3.067 75 T HA 0.064 4.414 4.350 -0.000 0.000 0.261 75 T C 1.140 175.762 174.700 -0.129 0.000 1.110 75 T CA 0.296 62.327 62.100 -0.115 0.000 1.113 75 T CB -0.496 68.313 68.868 -0.099 0.000 0.917 75 T HN 0.254 nan 8.240 nan 0.000 0.499 76 G N 3.340 112.001 108.800 -0.232 0.000 2.527 76 G HA2 0.492 4.452 3.960 -0.000 0.000 0.248 76 G HA3 0.492 4.452 3.960 -0.000 0.000 0.248 76 G C -2.468 172.415 174.900 -0.028 0.000 1.231 76 G CA -1.271 43.706 45.100 -0.206 0.000 0.838 76 G HN 0.239 nan 8.290 nan 0.000 0.570 77 P HA 0.202 nan 4.420 nan 0.000 0.271 77 P C -0.008 177.346 177.300 0.091 0.000 1.216 77 P CA -0.246 62.876 63.100 0.037 0.000 0.776 77 P CB 1.656 33.352 31.700 -0.007 0.000 0.881 78 R N 0.416 120.934 120.500 0.030 0.000 2.335 78 R HA 0.174 4.513 4.340 -0.000 0.000 0.210 78 R C 0.607 176.904 176.300 -0.005 0.000 0.892 78 R CA 0.420 56.542 56.100 0.036 0.000 1.048 78 R CB 0.369 30.677 30.300 0.013 0.000 1.067 78 R HN 0.648 nan 8.270 nan 0.000 0.524 79 T N -5.138 109.393 114.554 -0.038 0.000 2.821 79 T HA 0.146 4.495 4.350 -0.000 0.000 0.306 79 T C 0.831 175.470 174.700 -0.103 0.000 1.313 79 T CA -0.911 61.151 62.100 -0.063 0.000 1.012 79 T CB 1.340 70.166 68.868 -0.069 0.000 1.298 79 T HN -0.059 nan 8.240 nan 0.000 0.502 80 c N 0.725 119.258 118.600 -0.111 0.000 2.411 80 c HA 0.001 4.571 4.570 -0.000 0.000 0.279 80 c C 2.693 176.674 174.090 -0.182 0.000 1.288 80 c CA 1.159 57.394 56.329 -0.156 0.000 1.764 80 c CB -1.167 41.276 42.510 -0.112 0.000 1.974 80 c HN 1.034 nan 8.230 nan 0.000 0.498 81 K N 1.754 122.050 120.400 -0.172 0.000 2.032 81 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 81 K C 1.450 177.958 176.600 -0.153 0.000 1.048 81 K CA 1.853 58.031 56.287 -0.182 0.000 0.927 81 K CB -0.725 31.661 32.500 -0.189 0.000 0.712 81 K HN 0.402 nan 8.250 nan 0.000 0.441 82 D N 0.355 120.677 120.400 -0.131 0.000 2.104 82 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 82 D C 2.017 178.236 176.300 -0.136 0.000 0.994 82 D CA 1.358 55.292 54.000 -0.110 0.000 0.830 82 D CB -0.290 40.461 40.800 -0.083 0.000 0.959 82 D HN 0.193 nan 8.370 nan 0.000 0.452 83 L N 0.150 121.255 121.223 -0.196 0.000 2.079 83 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 83 L C 2.410 179.146 176.870 -0.224 0.000 1.081 83 L CA 0.478 55.145 54.840 -0.289 0.000 0.752 83 L CB -0.335 41.401 42.059 -0.538 0.000 0.896 83 L HN 0.077 nan 8.230 nan 0.000 0.433 84 L N -0.232 120.854 121.223 -0.229 0.000 2.046 84 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 84 L C 1.933 178.655 176.870 -0.247 0.000 1.077 84 L CA 1.906 56.602 54.840 -0.240 0.000 0.747 84 L CB -0.671 41.287 42.059 -0.167 0.000 0.896 84 L HN 0.191 nan 8.230 nan 0.000 0.432 85 D N -0.324 119.980 120.400 -0.160 0.000 2.219 85 D HA -0.109 4.531 4.640 -0.000 0.000 0.205 85 D C 1.909 178.142 176.300 -0.112 0.000 0.970 85 D CA 0.981 54.912 54.000 -0.115 0.000 0.851 85 D CB -0.022 40.728 40.800 -0.084 0.000 0.943 85 D HN 0.395 nan 8.370 nan 0.000 0.488 86 R N -0.672 119.766 120.500 -0.103 0.000 2.335 86 R HA 0.343 4.683 4.340 -0.000 0.000 0.223 86 R C 1.158 177.367 176.300 -0.152 0.000 0.940 86 R CA 0.511 56.569 56.100 -0.069 0.000 1.086 86 R CB 0.432 30.737 30.300 0.009 0.000 1.073 86 R HN 0.084 nan 8.270 nan 0.000 0.504 87 G N 0.433 109.018 108.800 -0.358 0.000 2.148 87 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.203 87 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.203 87 G C -0.659 173.769 174.900 -0.788 0.000 0.993 87 G CA -0.554 44.156 45.100 -0.650 0.000 0.661 87 G HN 0.454 nan 8.290 nan 0.000 0.518 88 H N -0.062 118.664 119.070 -0.573 0.000 3.067 88 H HA 0.510 5.066 4.556 -0.000 0.000 0.265 88 H C 0.702 175.793 175.328 -0.394 0.000 1.234 88 H CA -0.251 55.585 56.048 -0.353 0.000 1.452 88 H CB 0.057 29.639 29.762 -0.300 0.000 1.527 88 H HN 0.203 nan 8.280 nan 0.000 0.486 89 F N 1.324 121.316 119.950 0.070 0.000 2.749 89 F HA 0.130 4.657 4.527 -0.000 0.000 0.300 89 F C 0.047 175.882 175.800 0.058 0.000 1.103 89 F CA -0.177 57.848 58.000 0.042 0.000 1.342 89 F CB 0.385 39.393 39.000 0.014 0.000 1.098 89 F HN 0.333 nan 8.300 nan 0.000 0.586 90 L N 0.071 121.438 121.223 0.239 0.000 2.289 90 L HA 0.324 4.664 4.340 -0.000 0.000 0.285 90 L C 0.619 177.603 176.870 0.189 0.000 1.049 90 L CA -0.541 54.412 54.840 0.189 0.000 0.804 90 L CB 1.057 43.216 42.059 0.167 0.000 1.195 90 L HN -0.185 nan 8.230 nan 0.000 0.428 91 S N 1.541 117.321 115.700 0.133 0.000 2.568 91 S HA 0.655 5.125 4.470 -0.000 0.000 0.282 91 S C 0.396 175.055 174.600 0.099 0.000 1.338 91 S CA 0.388 58.650 58.200 0.103 0.000 1.045 91 S CB 0.590 63.822 63.200 0.054 0.000 0.873 91 S HN 0.988 nan 8.310 nan 0.000 0.516 92 G N 1.146 109.977 108.800 0.052 0.000 2.324 92 G HA2 0.254 4.214 3.960 -0.000 0.000 0.293 92 G HA3 0.254 4.214 3.960 -0.000 0.000 0.293 92 G C -2.211 172.589 174.900 -0.166 0.000 1.297 92 G CA -1.144 43.935 45.100 -0.036 0.000 0.853 92 G HN 0.583 nan 8.290 nan 0.000 0.535 93 W N 1.358 122.548 121.300 -0.183 0.000 2.387 93 W HA 0.645 5.305 4.660 -0.000 0.000 0.310 93 W C 0.354 176.667 176.519 -0.343 0.000 1.181 93 W CA 0.133 57.367 57.345 -0.185 0.000 1.333 93 W CB 0.562 29.922 29.460 -0.168 0.000 1.286 93 W HN 0.528 nan 8.180 nan 0.000 0.455 94 H N 0.072 119.169 119.070 0.044 0.000 2.710 94 H HA 0.499 5.055 4.556 -0.000 0.000 0.361 94 H C 0.053 175.364 175.328 -0.030 0.000 1.175 94 H CA -1.003 55.033 56.048 -0.019 0.000 1.206 94 H CB 1.726 31.410 29.762 -0.130 0.000 1.750 94 H HN 0.117 nan 8.280 nan 0.000 0.553 95 T N 1.588 116.175 114.554 0.056 0.000 2.767 95 T HA 0.584 4.934 4.350 -0.000 0.000 0.284 95 T C -0.079 174.535 174.700 -0.144 0.000 0.973 95 T CA -0.705 61.352 62.100 -0.072 0.000 0.996 95 T CB -0.245 68.548 68.868 -0.125 0.000 0.927 95 T HN 0.558 nan 8.240 nan 0.000 0.456 96 I N 1.505 121.950 120.570 -0.208 0.000 3.237 96 I HA 0.740 4.910 4.170 -0.000 0.000 0.308 96 I C -1.571 174.316 176.117 -0.384 0.000 1.093 96 I CA -1.796 59.404 61.300 -0.166 0.000 1.001 96 I CB 1.744 39.705 38.000 -0.066 0.000 1.245 96 I HN 0.525 nan 8.210 nan 0.000 0.485 97 Y N 1.699 121.984 120.300 -0.026 0.000 2.326 97 Y HA 0.582 5.132 4.550 -0.000 0.000 0.329 97 Y C -0.085 175.800 175.900 -0.025 0.000 0.973 97 Y CA -0.567 57.520 58.100 -0.021 0.000 1.162 97 Y CB 1.603 40.050 38.460 -0.021 0.000 1.147 97 Y HN 0.384 nan 8.280 nan 0.000 0.456 98 L N 5.008 126.272 121.223 0.067 0.000 2.464 98 L HA 0.211 4.551 4.340 -0.000 0.000 0.224 98 L C -1.017 175.873 176.870 0.033 0.000 1.219 98 L CA -1.616 53.239 54.840 0.025 0.000 0.831 98 L CB 0.259 42.314 42.059 -0.007 0.000 1.284 98 L HN 0.409 nan 8.230 nan 0.000 0.522 99 P HA -0.145 nan 4.420 nan 0.000 0.225 99 P C 0.299 177.605 177.300 0.010 0.000 1.148 99 P CA 1.204 64.302 63.100 -0.004 0.000 0.779 99 P CB -0.069 31.612 31.700 -0.031 0.000 0.780 100 D N -2.065 118.347 120.400 0.020 0.000 2.367 100 D HA 0.006 4.646 4.640 -0.000 0.000 0.207 100 D C 0.514 176.843 176.300 0.049 0.000 1.034 100 D CA -0.041 53.976 54.000 0.028 0.000 0.861 100 D CB -0.780 40.037 40.800 0.028 0.000 0.943 100 D HN 0.106 nan 8.370 nan 0.000 0.515 101 c N 0.229 118.878 118.600 0.081 0.000 5.097 101 c HA -0.140 4.430 4.570 -0.000 0.000 0.230 101 c C 0.643 174.841 174.090 0.180 0.000 1.137 101 c CA -0.682 55.740 56.329 0.155 0.000 1.470 101 c CB -2.899 39.668 42.510 0.095 0.000 1.799 101 c HN 0.493 nan 8.230 nan 0.000 0.653 102 R N 2.492 123.048 120.500 0.093 0.000 2.449 102 R HA 0.308 4.648 4.340 -0.000 0.000 0.296 102 R C -1.973 174.322 176.300 -0.009 0.000 1.047 102 R CA -0.497 55.633 56.100 0.051 0.000 1.018 102 R CB 0.709 31.023 30.300 0.022 0.000 0.962 102 R HN 0.349 nan 8.270 nan 0.000 0.428 103 P HA 0.088 nan 4.420 nan 0.000 0.275 103 P C -1.059 176.101 177.300 -0.233 0.000 1.227 103 P CA -0.048 62.825 63.100 -0.378 0.000 0.781 103 P CB 1.049 32.536 31.700 -0.356 0.000 0.906 104 L N 2.349 123.419 121.223 -0.256 0.000 2.431 104 L HA 0.363 4.703 4.340 -0.000 0.000 0.266 104 L C -0.439 176.364 176.870 -0.112 0.000 0.978 104 L CA -0.480 54.279 54.840 -0.134 0.000 0.822 104 L CB 2.580 44.586 42.059 -0.088 0.000 1.310 104 L HN 0.273 nan 8.230 nan 0.000 0.409 105 T N 3.724 118.252 114.554 -0.043 0.000 2.753 105 T HA 0.457 4.807 4.350 -0.000 0.000 0.297 105 T C -0.151 174.669 174.700 0.199 0.000 0.981 105 T CA -0.329 61.799 62.100 0.047 0.000 0.956 105 T CB 1.026 69.908 68.868 0.023 0.000 0.936 105 T HN 0.411 nan 8.240 nan 0.000 0.463 106 V N 2.192 122.193 119.914 0.145 0.000 3.113 106 V HA 0.802 4.922 4.120 -0.000 0.000 0.316 106 V C -0.629 175.252 176.094 -0.355 0.000 1.125 106 V CA -1.447 60.841 62.300 -0.019 0.000 1.026 106 V CB 1.768 33.554 31.823 -0.061 0.000 1.080 106 V HN 0.601 nan 8.190 nan 0.000 0.444 107 L N 2.612 123.318 121.223 -0.862 0.000 2.255 107 L HA 0.606 4.946 4.340 -0.000 0.000 0.289 107 L C -0.239 176.400 176.870 -0.385 0.000 1.046 107 L CA 0.133 54.341 54.840 -1.053 0.000 0.816 107 L CB 0.052 41.301 42.059 -1.349 0.000 1.197 107 L HN 0.915 nan 8.230 nan 0.000 0.427 108 c N 3.965 122.447 118.600 -0.197 0.000 2.325 108 c HA 0.314 4.884 4.570 -0.000 0.000 0.347 108 c C 0.149 174.224 174.090 -0.025 0.000 1.263 108 c CA -0.721 55.572 56.329 -0.061 0.000 1.806 108 c CB 0.132 42.618 42.510 -0.039 0.000 2.405 108 c HN 0.718 nan 8.230 nan 0.000 0.537 109 D N 4.050 124.468 120.400 0.029 0.000 2.411 109 D HA 0.208 4.848 4.640 -0.000 0.000 0.225 109 D C 0.549 176.920 176.300 0.119 0.000 1.156 109 D CA -0.236 53.806 54.000 0.070 0.000 0.874 109 D CB 0.664 41.514 40.800 0.082 0.000 1.034 109 D HN 0.364 nan 8.370 nan 0.000 0.502 110 M N 2.314 121.964 119.600 0.083 0.000 2.428 110 M HA 0.074 4.554 4.480 -0.000 0.000 0.239 110 M C 0.764 177.126 176.300 0.104 0.000 1.121 110 M CA 0.097 55.447 55.300 0.083 0.000 1.019 110 M CB 0.039 32.688 32.600 0.081 0.000 1.485 110 M HN 0.296 nan 8.290 nan 0.000 0.484 111 D N 0.237 120.692 120.400 0.091 0.000 2.431 111 D HA 0.053 4.693 4.640 -0.000 0.000 0.227 111 D C -0.108 176.216 176.300 0.040 0.000 1.030 111 D CA 0.788 54.823 54.000 0.058 0.000 0.897 111 D CB 0.788 41.607 40.800 0.032 0.000 1.058 111 D HN 0.075 nan 8.370 nan 0.000 0.500 112 T N 0.943 115.533 114.554 0.061 0.000 2.856 112 T HA 0.166 4.516 4.350 -0.000 0.000 0.292 112 T C -0.341 174.428 174.700 0.115 0.000 0.980 112 T CA -0.353 61.748 62.100 0.001 0.000 1.091 112 T CB 1.232 70.030 68.868 -0.117 0.000 0.936 112 T HN 0.038 nan 8.240 nan 0.000 0.503 113 D N 1.675 122.081 120.400 0.011 0.000 2.810 113 D HA -0.198 4.441 4.640 -0.000 0.000 0.224 113 D C 1.299 177.715 176.300 0.194 0.000 1.222 113 D CA 1.962 56.002 54.000 0.067 0.000 0.698 113 D CB -1.262 39.556 40.800 0.029 0.000 0.961 113 D HN 1.108 nan 8.370 nan 0.000 0.403 114 G N -0.620 108.234 108.800 0.090 0.000 2.284 114 G HA2 0.038 3.998 3.960 -0.000 0.000 0.247 114 G HA3 0.038 3.998 3.960 -0.000 0.000 0.247 114 G C 1.454 176.370 174.900 0.028 0.000 1.012 114 G CA 0.701 45.826 45.100 0.043 0.000 0.618 114 G HN 1.936 nan 8.290 nan 0.000 0.521 115 G N -1.135 107.726 108.800 0.102 0.000 2.828 115 G HA2 0.462 4.422 3.960 -0.000 0.000 0.463 115 G HA3 0.462 4.422 3.960 -0.000 0.000 0.463 115 G C 1.420 176.210 174.900 -0.183 0.000 1.394 115 G CA 1.255 46.395 45.100 0.067 0.000 0.862 115 G HN 2.587 nan 8.290 nan 0.000 0.540 116 G N -2.325 106.386 108.800 -0.148 0.000 2.132 116 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.234 116 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.234 116 G C 0.344 175.057 174.900 -0.312 0.000 0.989 116 G CA 0.889 45.831 45.100 -0.263 0.000 0.676 116 G HN 1.526 nan 8.290 nan 0.000 0.522 117 W N 0.722 121.986 121.300 -0.059 0.000 2.315 117 W HA 0.599 5.259 4.660 -0.000 0.000 0.316 117 W C 0.576 177.057 176.519 -0.062 0.000 1.211 117 W CA -0.328 56.986 57.345 -0.051 0.000 1.201 117 W CB 1.148 30.573 29.460 -0.058 0.000 1.184 117 W HN 0.041 nan 8.180 nan 0.000 0.544 118 T N 2.890 117.567 114.554 0.204 0.000 2.749 118 T HA 0.367 4.717 4.350 -0.000 0.000 0.287 118 T C -0.395 174.390 174.700 0.141 0.000 0.970 118 T CA -0.637 61.528 62.100 0.108 0.000 0.980 118 T CB 0.691 69.610 68.868 0.085 0.000 0.924 118 T HN 0.087 nan 8.240 nan 0.000 0.456 119 V N 5.569 125.509 119.914 0.044 0.000 2.383 119 V HA 0.289 4.409 4.120 -0.000 0.000 0.275 119 V C 0.477 176.636 176.094 0.108 0.000 1.036 119 V CA -0.505 61.793 62.300 -0.003 0.000 0.889 119 V CB 0.198 31.998 31.823 -0.038 0.000 0.985 119 V HN 0.982 nan 8.190 nan 0.000 0.459 120 F N 1.391 121.327 119.950 -0.024 0.000 2.704 120 F HA 0.496 5.023 4.527 -0.000 0.000 0.304 120 F C 0.520 176.189 175.800 -0.219 0.000 1.094 120 F CA -0.123 57.819 58.000 -0.097 0.000 1.275 120 F CB 0.417 39.254 39.000 -0.271 0.000 1.073 120 F HN 0.436 nan 8.300 nan 0.000 0.586 121 Q N 1.977 121.429 119.800 -0.580 0.000 2.268 121 Q HA 0.410 4.750 4.340 -0.000 0.000 0.266 121 Q C -1.734 173.924 176.000 -0.571 0.000 1.006 121 Q CA -0.486 55.065 55.803 -0.421 0.000 0.824 121 Q CB 2.667 31.386 28.738 -0.032 0.000 1.306 121 Q HN 0.559 nan 8.270 nan 0.000 0.424 122 R N 2.999 123.060 120.500 -0.731 0.000 2.514 122 R HA 0.493 4.833 4.340 -0.000 0.000 0.296 122 R C -1.275 174.855 176.300 -0.284 0.000 1.012 122 R CA -0.508 55.272 56.100 -0.534 0.000 0.897 122 R CB 0.992 30.913 30.300 -0.631 0.000 1.184 122 R HN 0.424 nan 8.270 nan 0.000 0.440 123 R N 3.727 124.102 120.500 -0.209 0.000 2.387 123 R HA 0.357 4.697 4.340 -0.000 0.000 0.314 123 R C -0.399 175.883 176.300 -0.029 0.000 0.958 123 R CA -0.594 55.420 56.100 -0.142 0.000 0.846 123 R CB 1.882 32.096 30.300 -0.143 0.000 1.147 123 R HN 0.514 nan 8.270 nan 0.000 0.447 124 V N 1.332 121.244 119.914 -0.004 0.000 3.305 124 V HA -0.005 4.115 4.120 -0.000 0.000 0.247 124 V C 0.037 176.129 176.094 -0.002 0.000 1.426 124 V CA 1.293 63.599 62.300 0.009 0.000 1.162 124 V CB 0.599 32.421 31.823 -0.001 0.000 0.961 124 V HN 0.847 nan 8.190 nan 0.000 0.449 125 D N -1.888 118.348 120.400 -0.272 0.000 2.412 125 D HA 0.202 4.842 4.640 -0.000 0.000 0.326 125 D C 1.365 176.994 176.300 -1.119 0.000 1.209 125 D CA 0.883 54.610 54.000 -0.455 0.000 0.876 125 D CB 0.205 40.911 40.800 -0.157 0.000 1.344 125 D HN 0.617 nan 8.370 nan 0.000 0.503 126 G N 0.913 108.916 108.800 -1.329 0.000 2.155 126 G HA2 -0.362 3.597 3.960 -0.000 0.000 0.257 126 G HA3 -0.362 3.597 3.960 -0.000 0.000 0.257 126 G C 1.228 175.959 174.900 -0.282 0.000 0.983 126 G CA 1.248 45.794 45.100 -0.923 0.000 0.676 126 G HN 0.926 nan 8.290 nan 0.000 0.528 127 S N -1.798 113.790 115.700 -0.188 0.000 2.419 127 S HA 0.259 4.729 4.470 -0.000 0.000 0.233 127 S C 1.013 175.650 174.600 0.062 0.000 1.016 127 S CA 1.246 59.424 58.200 -0.036 0.000 0.974 127 S CB 0.282 63.475 63.200 -0.012 0.000 0.786 127 S HN 0.981 nan 8.310 nan 0.000 0.492 128 V N 2.248 122.253 119.914 0.152 0.000 2.581 128 V HA 0.422 4.542 4.120 -0.000 0.000 0.303 128 V C -0.500 175.828 176.094 0.390 0.000 1.041 128 V CA -1.001 61.461 62.300 0.269 0.000 0.907 128 V CB 1.701 33.738 31.823 0.357 0.000 0.994 128 V HN 0.267 nan 8.190 nan 0.000 0.442 129 D N 2.175 122.745 120.400 0.283 0.000 2.325 129 D HA 0.231 4.871 4.640 -0.000 0.000 0.251 129 D C 0.008 176.492 176.300 0.306 0.000 1.196 129 D CA 0.007 54.177 54.000 0.284 0.000 0.866 129 D CB 0.919 41.804 40.800 0.142 0.000 1.101 129 D HN 0.348 nan 8.370 nan 0.000 0.476 130 F N 2.640 122.742 119.950 0.254 0.000 2.695 130 F HA 0.113 4.640 4.527 -0.000 0.000 0.303 130 F C 0.509 176.500 175.800 0.319 0.000 1.091 130 F CA -0.421 57.789 58.000 0.351 0.000 1.300 130 F CB -0.166 39.073 39.000 0.399 0.000 1.071 130 F HN 0.406 nan 8.300 nan 0.000 0.578 131 Y N 3.213 123.635 120.300 0.203 0.000 2.735 131 Y HA 0.340 4.890 4.550 -0.000 0.000 0.354 131 Y C 0.182 176.105 175.900 0.038 0.000 1.288 131 Y CA -0.850 57.325 58.100 0.126 0.000 1.836 131 Y CB -0.734 37.778 38.460 0.087 0.000 1.920 131 Y HN -0.189 nan 8.280 nan 0.000 0.438 132 R N 1.460 121.906 120.500 -0.090 0.000 2.832 132 R HA 0.267 4.606 4.340 -0.000 0.000 0.271 132 R C -0.149 176.088 176.300 -0.105 0.000 0.996 132 R CA -0.853 55.115 56.100 -0.221 0.000 0.977 132 R CB 0.779 30.746 30.300 -0.556 0.000 1.168 132 R HN 0.540 nan 8.270 nan 0.000 0.482 133 D N -0.323 120.017 120.400 -0.101 0.000 2.380 133 D HA -0.087 4.553 4.640 -0.000 0.000 0.254 133 D C 0.982 177.382 176.300 0.168 0.000 1.288 133 D CA -0.451 53.558 54.000 0.016 0.000 1.008 133 D CB 0.530 41.340 40.800 0.017 0.000 1.099 133 D HN 0.494 nan 8.370 nan 0.000 0.537 134 W N 0.085 121.415 121.300 0.049 0.000 2.354 134 W HA -0.197 4.463 4.660 -0.000 0.000 0.315 134 W C 1.999 178.613 176.519 0.158 0.000 1.206 134 W CA 2.010 59.433 57.345 0.131 0.000 1.290 134 W CB -0.499 29.031 29.460 0.116 0.000 1.152 134 W HN 0.504 nan 8.180 nan 0.000 0.489 135 A N 0.312 123.304 122.820 0.286 0.000 1.978 135 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 135 A C 1.891 179.517 177.584 0.070 0.000 1.170 135 A CA 2.562 54.705 52.037 0.175 0.000 0.636 135 A CB -1.159 17.932 19.000 0.152 0.000 0.810 135 A HN 0.337 nan 8.150 nan 0.000 0.448 136 T N -1.958 112.611 114.554 0.026 0.000 2.851 136 T HA -0.051 4.299 4.350 -0.000 0.000 0.262 136 T C 1.691 176.382 174.700 -0.014 0.000 1.043 136 T CA 1.357 63.422 62.100 -0.060 0.000 1.140 136 T CB -0.367 68.347 68.868 -0.258 0.000 0.872 136 T HN 0.528 nan 8.240 nan 0.000 0.446 137 Y N 1.615 121.870 120.300 -0.075 0.000 2.352 137 Y HA 0.024 4.574 4.550 -0.000 0.000 0.292 137 Y C 2.487 178.337 175.900 -0.083 0.000 1.136 137 Y CA 0.866 58.944 58.100 -0.036 0.000 1.227 137 Y CB -0.067 38.273 38.460 -0.200 0.000 0.991 137 Y HN 0.070 nan 8.280 nan 0.000 0.545 138 K N 0.742 121.086 120.400 -0.093 0.000 2.032 138 K HA -0.265 4.055 4.320 -0.000 0.000 0.209 138 K C 1.861 178.472 176.600 0.018 0.000 1.048 138 K CA 2.095 58.309 56.287 -0.122 0.000 0.927 138 K CB -0.130 32.356 32.500 -0.023 0.000 0.712 138 K HN 0.529 nan 8.250 nan 0.000 0.441 139 Q N -0.635 119.208 119.800 0.073 0.000 2.384 139 Q HA 0.174 4.514 4.340 -0.000 0.000 0.207 139 Q C 0.293 176.355 176.000 0.104 0.000 0.904 139 Q CA 0.379 56.231 55.803 0.082 0.000 0.933 139 Q CB 0.694 29.476 28.738 0.074 0.000 1.077 139 Q HN 0.306 nan 8.270 nan 0.000 0.522 140 G N 1.243 110.157 108.800 0.191 0.000 2.690 140 G HA2 -0.010 3.949 3.960 -0.000 0.000 0.686 140 G HA3 -0.010 3.949 3.960 -0.000 0.000 0.686 140 G C -0.654 174.384 174.900 0.231 0.000 1.277 140 G CA -0.416 44.801 45.100 0.196 0.000 0.799 140 G HN 0.628 nan 8.290 nan 0.000 0.613 141 F N -1.506 118.441 119.950 -0.006 0.000 2.770 141 F HA 0.887 5.414 4.527 -0.000 0.000 0.313 141 F C 0.600 176.388 175.800 -0.019 0.000 1.154 141 F CA 0.078 58.034 58.000 -0.074 0.000 0.923 141 F CB 1.016 39.898 39.000 -0.198 0.000 1.301 141 F HN 2.533 nan 8.300 nan 0.000 0.449 142 G N 0.648 109.513 108.800 0.109 0.000 2.396 142 G HA2 0.429 4.389 3.960 -0.000 0.000 0.254 142 G HA3 0.429 4.389 3.960 -0.000 0.000 0.254 142 G C -1.425 173.514 174.900 0.066 0.000 1.248 142 G CA -0.424 44.732 45.100 0.092 0.000 1.033 142 G HN 1.874 nan 8.290 nan 0.000 0.502 143 S N -1.031 114.737 115.700 0.113 0.000 2.557 143 S HA 0.595 5.064 4.470 -0.000 0.000 0.291 143 S C 1.277 175.876 174.600 -0.002 0.000 1.116 143 S CA 0.023 58.228 58.200 0.008 0.000 0.992 143 S CB 1.552 64.769 63.200 0.029 0.000 1.028 143 S HN 0.781 nan 8.310 nan 0.000 0.484 144 R N 2.302 122.594 120.500 -0.346 0.000 2.200 144 R HA -0.055 4.285 4.340 -0.000 0.000 0.234 144 R C 0.906 177.182 176.300 -0.040 0.000 1.127 144 R CA 0.920 56.649 56.100 -0.618 0.000 0.989 144 R CB -0.392 28.985 30.300 -1.538 0.000 0.869 144 R HN 0.497 nan 8.270 nan 0.000 0.459 145 L N -0.871 120.337 121.223 -0.025 0.000 2.552 145 L HA 0.058 4.398 4.340 -0.000 0.000 0.227 145 L C 1.346 178.307 176.870 0.151 0.000 1.146 145 L CA 1.184 56.063 54.840 0.065 0.000 0.858 145 L CB -0.026 42.040 42.059 0.012 0.000 0.969 145 L HN 0.275 nan 8.230 nan 0.000 0.451 146 G N -2.158 106.778 108.800 0.226 0.000 3.454 146 G HA2 0.155 4.115 3.960 -0.000 0.000 0.162 146 G HA3 0.155 4.115 3.960 -0.000 0.000 0.162 146 G C -0.690 174.396 174.900 0.309 0.000 1.223 146 G CA -0.505 44.728 45.100 0.221 0.000 1.394 146 G HN 0.101 nan 8.290 nan 0.000 0.709 147 E N 0.163 120.513 120.200 0.249 0.000 2.319 147 E HA 0.571 4.921 4.350 -0.000 0.000 0.268 147 E C -0.998 175.838 176.600 0.394 0.000 1.050 147 E CA -0.193 56.360 56.400 0.255 0.000 0.878 147 E CB 1.475 31.349 29.700 0.290 0.000 1.066 147 E HN 0.493 nan 8.360 nan 0.000 0.406 148 F N -1.175 118.956 119.950 0.303 0.000 2.799 148 F HA 0.446 4.973 4.527 -0.000 0.000 0.316 148 F C -2.095 173.725 175.800 0.034 0.000 1.155 148 F CA -1.262 56.759 58.000 0.034 0.000 0.916 148 F CB 1.130 40.171 39.000 0.067 0.000 1.294 148 F HN 0.513 nan 8.300 nan 0.000 0.447 149 W N 5.758 126.815 121.300 -0.406 0.000 2.619 149 W HA 0.384 5.044 4.660 -0.000 0.000 0.327 149 W C -0.396 176.104 176.519 -0.032 0.000 1.027 149 W CA -0.911 56.275 57.345 -0.265 0.000 1.233 149 W CB 2.119 31.144 29.460 -0.724 0.000 1.370 149 W HN 0.881 nan 8.180 nan 0.000 0.453 150 L N 4.697 125.831 121.223 -0.149 0.000 2.191 150 L HA 0.027 4.366 4.340 -0.000 0.000 0.212 150 L C 0.923 177.715 176.870 -0.129 0.000 1.103 150 L CA 2.177 56.969 54.840 -0.081 0.000 0.769 150 L CB -0.429 41.599 42.059 -0.051 0.000 0.908 150 L HN 0.747 nan 8.230 nan 0.000 0.438 151 G N -0.872 107.789 108.800 -0.231 0.000 3.069 151 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.686 151 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.686 151 G C -0.011 174.852 174.900 -0.062 0.000 1.161 151 G CA -0.210 44.922 45.100 0.054 0.000 0.804 151 G HN 0.105 nan 8.290 nan 0.000 0.608 152 N N 0.755 119.421 118.700 -0.056 0.000 2.166 152 N HA -0.079 4.661 4.740 -0.000 0.000 0.186 152 N C 1.643 177.023 175.510 -0.217 0.000 1.019 152 N CA 1.507 54.298 53.050 -0.433 0.000 0.856 152 N CB -0.061 37.560 38.487 -1.444 0.000 0.993 152 N HN 0.651 nan 8.380 nan 0.000 0.426 153 D N 1.039 121.427 120.400 -0.019 0.000 2.084 153 D HA -0.085 4.554 4.640 -0.000 0.000 0.194 153 D C 1.542 177.907 176.300 0.108 0.000 0.990 153 D CA 0.807 54.915 54.000 0.180 0.000 0.826 153 D CB -0.399 40.502 40.800 0.169 0.000 0.971 153 D HN 0.198 nan 8.370 nan 0.000 0.453 154 N N 0.801 119.512 118.700 0.019 0.000 2.061 154 N HA -0.130 4.610 4.740 -0.000 0.000 0.193 154 N C 2.167 177.639 175.510 -0.063 0.000 1.030 154 N CA 0.595 53.632 53.050 -0.022 0.000 0.856 154 N CB -0.418 38.043 38.487 -0.043 0.000 1.023 154 N HN 0.298 nan 8.380 nan 0.000 0.424 155 I N 0.593 121.089 120.570 -0.124 0.000 2.208 155 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 155 I C 2.493 178.547 176.117 -0.105 0.000 1.097 155 I CA 1.160 62.335 61.300 -0.208 0.000 1.363 155 I CB -0.463 37.309 38.000 -0.381 0.000 1.051 155 I HN 0.333 nan 8.210 nan 0.000 0.413 156 H N 1.556 120.580 119.070 -0.077 0.000 2.290 156 H HA -0.209 4.347 4.556 -0.000 0.000 0.298 156 H C 2.284 177.594 175.328 -0.029 0.000 1.087 156 H CA 1.822 57.855 56.048 -0.024 0.000 1.291 156 H CB 0.135 29.952 29.762 0.093 0.000 1.369 156 H HN 0.327 nan 8.280 nan 0.000 0.492 157 A N 1.416 124.111 122.820 -0.208 0.000 1.927 157 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 157 A C 2.770 180.243 177.584 -0.185 0.000 1.185 157 A CA 1.744 53.645 52.037 -0.227 0.000 0.639 157 A CB -1.058 17.898 19.000 -0.073 0.000 0.820 157 A HN 0.483 nan 8.150 nan 0.000 0.451 158 L N -0.589 120.559 121.223 -0.126 0.000 2.201 158 L HA -0.098 4.242 4.340 -0.000 0.000 0.212 158 L C 2.321 179.140 176.870 -0.085 0.000 1.105 158 L CA 1.652 56.442 54.840 -0.083 0.000 0.775 158 L CB -0.177 41.851 42.059 -0.051 0.000 0.913 158 L HN 0.683 nan 8.230 nan 0.000 0.440 159 T N -4.947 109.531 114.554 -0.127 0.000 3.129 159 T HA 0.380 4.730 4.350 -0.000 0.000 0.267 159 T C 1.310 175.923 174.700 -0.145 0.000 1.018 159 T CA 0.266 62.303 62.100 -0.103 0.000 0.903 159 T CB 0.498 69.305 68.868 -0.102 0.000 1.067 159 T HN 0.143 nan 8.240 nan 0.000 0.549 160 A N 2.740 125.420 122.820 -0.233 0.000 1.836 160 A HA 0.041 4.361 4.320 -0.000 0.000 0.212 160 A C 1.388 178.912 177.584 -0.100 0.000 1.243 160 A CA 0.655 52.550 52.037 -0.237 0.000 0.620 160 A CB -0.516 18.280 19.000 -0.341 0.000 0.889 160 A HN 0.678 nan 8.150 nan 0.000 0.463 161 Q N 0.155 119.905 119.800 -0.082 0.000 2.322 161 Q HA 0.518 4.858 4.340 -0.000 0.000 0.256 161 Q C -0.020 175.958 176.000 -0.038 0.000 0.960 161 Q CA 0.201 55.977 55.803 -0.045 0.000 0.934 161 Q CB 0.634 29.352 28.738 -0.033 0.000 1.200 161 Q HN 1.173 nan 8.270 nan 0.000 0.435 162 G N 1.610 110.395 108.800 -0.026 0.000 2.369 162 G HA2 0.108 4.068 3.960 -0.000 0.000 0.293 162 G HA3 0.108 4.068 3.960 -0.000 0.000 0.293 162 G C -1.416 173.482 174.900 -0.005 0.000 1.301 162 G CA -0.865 44.225 45.100 -0.017 0.000 0.913 162 G HN 0.434 nan 8.290 nan 0.000 0.540 163 T N 0.969 115.526 114.554 0.005 0.000 2.792 163 T HA 0.684 5.034 4.350 -0.000 0.000 0.280 163 T C -0.292 174.432 174.700 0.041 0.000 0.990 163 T CA -0.313 61.803 62.100 0.027 0.000 0.960 163 T CB 1.511 70.397 68.868 0.030 0.000 0.939 163 T HN 0.655 nan 8.240 nan 0.000 0.439 164 S N 3.081 118.830 115.700 0.082 0.000 2.530 164 S HA 0.272 4.742 4.470 -0.000 0.000 0.322 164 S C 0.109 174.833 174.600 0.208 0.000 1.085 164 S CA -0.835 57.440 58.200 0.125 0.000 1.096 164 S CB 0.924 64.218 63.200 0.156 0.000 0.988 164 S HN 0.671 nan 8.310 nan 0.000 0.466 165 E N 1.552 121.870 120.200 0.197 0.000 2.508 165 E HA 0.024 4.374 4.350 -0.000 0.000 0.266 165 E C -0.633 176.221 176.600 0.423 0.000 1.010 165 E CA 0.314 56.895 56.400 0.302 0.000 0.955 165 E CB 0.413 30.296 29.700 0.305 0.000 0.946 165 E HN 0.400 nan 8.360 nan 0.000 0.454 166 L N 3.190 124.644 121.223 0.385 0.000 2.356 166 L HA 0.394 4.734 4.340 -0.000 0.000 0.277 166 L C -0.806 176.173 176.870 0.182 0.000 0.996 166 L CA -0.415 54.569 54.840 0.240 0.000 0.822 166 L CB 1.326 43.361 42.059 -0.041 0.000 1.256 166 L HN 0.368 nan 8.230 nan 0.000 0.413 167 R N 2.870 123.289 120.500 -0.134 0.000 2.514 167 R HA 0.645 4.985 4.340 -0.000 0.000 0.301 167 R C -1.244 174.890 176.300 -0.276 0.000 0.962 167 R CA -0.434 55.481 56.100 -0.309 0.000 0.882 167 R CB 1.711 31.432 30.300 -0.965 0.000 1.143 167 R HN 0.733 nan 8.270 nan 0.000 0.452 168 T N 2.879 117.350 114.554 -0.138 0.000 2.779 168 T HA 0.270 4.620 4.350 -0.000 0.000 0.280 168 T C -1.131 173.416 174.700 -0.256 0.000 0.987 168 T CA -0.680 61.287 62.100 -0.221 0.000 0.966 168 T CB 1.235 69.971 68.868 -0.220 0.000 0.933 168 T HN 0.415 nan 8.240 nan 0.000 0.442 169 D N 3.422 123.642 120.400 -0.299 0.000 2.440 169 D HA 0.430 5.070 4.640 -0.000 0.000 0.239 169 D C -0.539 175.569 176.300 -0.318 0.000 1.084 169 D CA -0.273 53.578 54.000 -0.248 0.000 0.843 169 D CB 1.554 42.221 40.800 -0.221 0.000 1.097 169 D HN 0.357 nan 8.370 nan 0.000 0.531 170 L N 1.601 122.596 121.223 -0.380 0.000 2.346 170 L HA 0.609 4.949 4.340 -0.000 0.000 0.276 170 L C -0.387 176.251 176.870 -0.386 0.000 1.006 170 L CA -1.052 53.437 54.840 -0.585 0.000 0.817 170 L CB 2.225 43.586 42.059 -1.164 0.000 1.272 170 L HN -0.059 nan 8.230 nan 0.000 0.421 171 V N 1.046 120.768 119.914 -0.320 0.000 2.531 171 V HA 0.293 4.413 4.120 -0.000 0.000 0.301 171 V C -0.513 175.559 176.094 -0.036 0.000 1.034 171 V CA -0.804 61.317 62.300 -0.298 0.000 0.865 171 V CB 1.838 33.353 31.823 -0.514 0.000 0.995 171 V HN 0.867 nan 8.190 nan 0.000 0.424 172 D N 2.677 123.106 120.400 0.047 0.000 2.469 172 D HA 0.247 4.887 4.640 -0.000 0.000 0.278 172 D C 0.596 176.865 176.300 -0.052 0.000 1.231 172 D CA -0.236 53.839 54.000 0.125 0.000 1.075 172 D CB 0.585 41.421 40.800 0.059 0.000 1.121 172 D HN 0.260 nan 8.370 nan 0.000 0.571 173 F N -0.988 119.055 119.950 0.154 0.000 2.664 173 F HA 0.157 4.684 4.527 -0.000 0.000 0.296 173 F C 1.384 177.214 175.800 0.051 0.000 1.125 173 F CA 0.176 58.226 58.000 0.084 0.000 1.444 173 F CB 0.139 39.184 39.000 0.075 0.000 1.114 173 F HN 0.286 nan 8.300 nan 0.000 0.576 174 E N 0.150 120.460 120.200 0.183 0.000 2.311 174 E HA -0.003 4.346 4.350 -0.000 0.000 0.198 174 E C -0.494 176.130 176.600 0.041 0.000 1.115 174 E CA 0.055 56.514 56.400 0.099 0.000 1.140 174 E CB -0.255 29.489 29.700 0.074 0.000 1.204 174 E HN 0.159 nan 8.360 nan 0.000 0.446 175 D N 1.336 121.729 120.400 -0.012 0.000 2.955 175 D HA -0.161 4.479 4.640 -0.000 0.000 0.226 175 D C -0.513 175.730 176.300 -0.096 0.000 1.178 175 D CA 0.834 54.781 54.000 -0.088 0.000 0.808 175 D CB -1.094 39.708 40.800 0.004 0.000 1.099 175 D HN 0.315 nan 8.370 nan 0.000 0.421 176 N N 0.336 118.999 118.700 -0.062 0.000 2.514 176 N HA 0.169 4.908 4.740 -0.000 0.000 0.277 176 N C -0.152 175.330 175.510 -0.047 0.000 1.126 176 N CA 0.091 53.154 53.050 0.021 0.000 0.978 176 N CB 0.373 38.875 38.487 0.025 0.000 1.106 176 N HN 0.064 nan 8.380 nan 0.000 0.461 177 Y N 0.817 121.121 120.300 0.006 0.000 2.320 177 Y HA 0.264 4.814 4.550 -0.000 0.000 0.334 177 Y C 0.839 176.750 175.900 0.019 0.000 1.055 177 Y CA -0.441 57.655 58.100 -0.006 0.000 1.143 177 Y CB 1.034 39.478 38.460 -0.025 0.000 1.193 177 Y HN 0.213 nan 8.280 nan 0.000 0.477 178 Q N 3.424 123.283 119.800 0.098 0.000 2.359 178 Q HA 0.737 5.077 4.340 -0.000 0.000 0.275 178 Q C -1.348 174.691 176.000 0.064 0.000 1.082 178 Q CA -1.081 54.752 55.803 0.050 0.000 0.849 178 Q CB 3.121 31.827 28.738 -0.054 0.000 1.377 178 Q HN 0.653 nan 8.270 nan 0.000 0.452 179 F N -1.802 118.046 119.950 -0.169 0.000 2.773 179 F HA 0.864 5.391 4.527 -0.000 0.000 0.314 179 F C -2.159 173.547 175.800 -0.156 0.000 1.160 179 F CA -1.065 56.801 58.000 -0.222 0.000 0.920 179 F CB 0.984 39.876 39.000 -0.180 0.000 1.323 179 F HN 0.614 nan 8.300 nan 0.000 0.457 180 A N 2.139 124.857 122.820 -0.170 0.000 2.520 180 A HA 0.770 5.090 4.320 -0.000 0.000 0.298 180 A C -1.802 175.852 177.584 0.116 0.000 1.051 180 A CA -0.857 51.135 52.037 -0.076 0.000 0.690 180 A CB 2.034 21.141 19.000 0.179 0.000 1.281 180 A HN 0.999 nan 8.150 nan 0.000 0.402 181 K N 1.096 121.448 120.400 -0.080 0.000 2.468 181 K HA 0.685 5.005 4.320 -0.000 0.000 0.252 181 K C -2.194 174.261 176.600 -0.241 0.000 0.932 181 K CA -0.429 55.855 56.287 -0.005 0.000 0.794 181 K CB 1.477 34.019 32.500 0.070 0.000 1.241 181 K HN 0.657 nan 8.250 nan 0.000 0.428 182 Y N 1.761 122.151 120.300 0.151 0.000 2.442 182 Y HA 0.358 4.908 4.550 -0.000 0.000 0.344 182 Y C 0.959 176.957 175.900 0.164 0.000 0.976 182 Y CA -1.098 57.111 58.100 0.182 0.000 1.040 182 Y CB 1.735 40.343 38.460 0.247 0.000 1.228 182 Y HN 0.502 nan 8.280 nan 0.000 0.451 183 R N 0.921 121.575 120.500 0.256 0.000 2.127 183 R HA -0.056 4.284 4.340 -0.000 0.000 0.238 183 R C 0.053 176.472 176.300 0.197 0.000 1.134 183 R CA 1.186 57.392 56.100 0.177 0.000 0.975 183 R CB -0.387 29.989 30.300 0.126 0.000 0.865 183 R HN 0.743 nan 8.270 nan 0.000 0.447 184 S N -2.105 113.742 115.700 0.245 0.000 2.565 184 S HA 0.599 5.069 4.470 -0.000 0.000 0.269 184 S C -1.223 173.550 174.600 0.289 0.000 1.153 184 S CA -1.040 57.293 58.200 0.222 0.000 0.835 184 S CB 2.071 65.350 63.200 0.132 0.000 1.122 184 S HN 0.095 nan 8.310 nan 0.000 0.462 185 F N 1.066 121.047 119.950 0.051 0.000 2.623 185 F HA 0.763 5.289 4.527 -0.000 0.000 0.323 185 F C -1.240 174.531 175.800 -0.048 0.000 1.158 185 F CA -0.267 57.725 58.000 -0.015 0.000 1.030 185 F CB 1.516 40.529 39.000 0.021 0.000 1.280 185 F HN 1.065 nan 8.300 nan 0.000 0.474 186 K N 5.653 125.587 120.400 -0.776 0.000 2.542 186 K HA 0.731 5.051 4.320 -0.000 0.000 0.259 186 K C -2.171 174.040 176.600 -0.648 0.000 0.932 186 K CA -0.829 55.116 56.287 -0.569 0.000 0.820 186 K CB 2.335 34.699 32.500 -0.227 0.000 1.345 186 K HN 0.728 nan 8.250 nan 0.000 0.432 187 V N 1.194 120.866 119.914 -0.403 0.000 2.540 187 V HA 0.891 5.011 4.120 -0.000 0.000 0.302 187 V C -0.012 176.130 176.094 0.079 0.000 1.035 187 V CA -0.308 61.890 62.300 -0.170 0.000 0.873 187 V CB 1.116 32.888 31.823 -0.085 0.000 0.992 187 V HN 1.006 nan 8.190 nan 0.000 0.428 188 A N 4.590 127.419 122.820 0.015 0.000 2.364 188 A HA 0.386 4.705 4.320 -0.000 0.000 0.258 188 A C 0.510 177.856 177.584 -0.397 0.000 1.131 188 A CA 0.365 52.341 52.037 -0.101 0.000 0.800 188 A CB -0.066 18.887 19.000 -0.080 0.000 1.086 188 A HN 1.206 nan 8.150 nan 0.000 0.508 189 D N -1.260 118.714 120.400 -0.710 0.000 2.478 189 D HA 0.047 4.687 4.640 -0.000 0.000 0.269 189 D C 0.696 176.596 176.300 -0.667 0.000 1.232 189 D CA 0.000 53.533 54.000 -0.779 0.000 1.059 189 D CB 0.585 41.008 40.800 -0.628 0.000 1.104 189 D HN 0.678 nan 8.370 nan 0.000 0.566 190 E N -0.309 119.472 120.200 -0.698 0.000 2.118 190 E HA -0.201 4.148 4.350 -0.000 0.000 0.195 190 E C 2.062 178.493 176.600 -0.281 0.000 0.992 190 E CA 1.280 57.249 56.400 -0.717 0.000 0.804 190 E CB -0.308 29.253 29.700 -0.233 0.000 0.741 190 E HN 0.557 nan 8.360 nan 0.000 0.458 191 A N 0.914 123.621 122.820 -0.188 0.000 1.948 191 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 191 A C 1.589 179.117 177.584 -0.093 0.000 1.177 191 A CA 1.657 53.632 52.037 -0.103 0.000 0.636 191 A CB -0.319 18.634 19.000 -0.077 0.000 0.815 191 A HN 0.299 nan 8.150 nan 0.000 0.449 192 E N -0.110 120.013 120.200 -0.128 0.000 2.411 192 E HA 0.107 4.457 4.350 -0.000 0.000 0.204 192 E C -0.635 175.958 176.600 -0.012 0.000 1.059 192 E CA -0.133 56.230 56.400 -0.061 0.000 1.112 192 E CB -0.102 29.565 29.700 -0.055 0.000 1.168 192 E HN 0.653 nan 8.360 nan 0.000 0.445 193 K N 0.006 120.395 120.400 -0.017 0.000 3.356 193 K HA -0.279 4.041 4.320 -0.000 0.000 0.270 193 K C -1.075 175.730 176.600 0.342 0.000 0.901 193 K CA 0.658 57.067 56.287 0.205 0.000 0.688 193 K CB -2.551 30.118 32.500 0.283 0.000 1.460 193 K HN 0.349 nan 8.250 nan 0.000 0.458 194 Y N -2.101 118.330 120.300 0.218 0.000 3.225 194 Y HA -0.323 4.226 4.550 -0.000 0.000 0.211 194 Y C 0.871 176.925 175.900 0.257 0.000 1.223 194 Y CA 1.017 59.206 58.100 0.148 0.000 1.284 194 Y CB -2.038 36.456 38.460 0.058 0.000 1.367 194 Y HN 0.696 nan 8.280 nan 0.000 0.566 195 N N 1.061 119.917 118.700 0.260 0.000 2.356 195 N HA -0.013 4.727 4.740 -0.000 0.000 0.252 195 N C -0.022 175.512 175.510 0.040 0.000 1.241 195 N CA 0.017 53.190 53.050 0.205 0.000 0.861 195 N CB 0.499 39.043 38.487 0.096 0.000 1.075 195 N HN 0.542 nan 8.380 nan 0.000 0.461 196 L N 4.448 125.608 121.223 -0.104 0.000 2.283 196 L HA 0.190 4.529 4.340 -0.000 0.000 0.287 196 L C -0.732 175.952 176.870 -0.311 0.000 1.073 196 L CA -0.642 53.893 54.840 -0.509 0.000 0.822 196 L CB 0.775 42.281 42.059 -0.922 0.000 1.186 196 L HN 0.293 nan 8.230 nan 0.000 0.436 197 V N 5.955 125.673 119.914 -0.326 0.000 2.294 197 V HA 0.338 4.458 4.120 -0.000 0.000 0.272 197 V C -0.084 175.896 176.094 -0.190 0.000 1.027 197 V CA -0.616 61.565 62.300 -0.197 0.000 0.823 197 V CB 1.254 32.996 31.823 -0.135 0.000 1.030 197 V HN 0.552 nan 8.190 nan 0.000 0.457 198 L N 4.310 125.472 121.223 -0.102 0.000 2.334 198 L HA 0.985 5.325 4.340 -0.000 0.000 0.273 198 L C 0.749 177.672 176.870 0.090 0.000 1.013 198 L CA 0.344 55.180 54.840 -0.006 0.000 0.816 198 L CB 1.906 43.948 42.059 -0.028 0.000 1.278 198 L HN 0.623 nan 8.230 nan 0.000 0.431 199 G N 1.774 110.681 108.800 0.179 0.000 2.582 199 G HA2 0.597 4.557 3.960 -0.000 0.000 0.232 199 G HA3 0.597 4.557 3.960 -0.000 0.000 0.232 199 G C -0.876 174.192 174.900 0.281 0.000 1.458 199 G CA -0.199 45.021 45.100 0.200 0.000 1.062 199 G HN 0.948 nan 8.290 nan 0.000 0.566 200 A N -1.078 121.892 122.820 0.250 0.000 2.304 200 A HA 0.576 4.896 4.320 -0.000 0.000 0.301 200 A C -0.566 177.185 177.584 0.278 0.000 1.132 200 A CA -0.651 51.538 52.037 0.252 0.000 0.819 200 A CB 0.439 19.532 19.000 0.155 0.000 1.094 200 A HN 0.668 nan 8.150 nan 0.000 0.492 201 F N 3.247 123.248 119.950 0.084 0.000 2.533 201 F HA 0.259 4.786 4.527 -0.000 0.000 0.378 201 F C 1.237 176.965 175.800 -0.120 0.000 1.070 201 F CA 0.470 58.358 58.000 -0.186 0.000 1.172 201 F CB 1.075 39.999 39.000 -0.126 0.000 1.085 201 F HN 0.415 nan 8.300 nan 0.000 0.552 202 V N 4.464 124.030 119.914 -0.581 0.000 2.575 202 V HA 0.207 4.327 4.120 -0.000 0.000 0.242 202 V C -0.163 175.555 176.094 -0.627 0.000 1.045 202 V CA 1.664 63.714 62.300 -0.416 0.000 1.065 202 V CB -0.351 31.364 31.823 -0.180 0.000 0.717 202 V HN 0.897 nan 8.190 nan 0.000 0.467 203 E N -1.426 118.140 120.200 -1.056 0.000 2.389 203 E HA 0.565 4.915 4.350 -0.000 0.000 0.281 203 E C -0.582 175.492 176.600 -0.877 0.000 1.111 203 E CA -0.499 55.398 56.400 -0.838 0.000 0.869 203 E CB 0.888 30.408 29.700 -0.301 0.000 1.259 203 E HN 0.870 nan 8.360 nan 0.000 0.434 204 G N 0.078 108.523 108.800 -0.592 0.000 2.378 204 G HA2 0.301 4.261 3.960 -0.000 0.000 0.302 204 G HA3 0.301 4.261 3.960 -0.000 0.000 0.302 204 G C 0.031 174.587 174.900 -0.573 0.000 1.669 204 G CA -0.193 44.326 45.100 -0.969 0.000 0.920 204 G HN 0.979 nan 8.290 nan 0.000 0.697 205 S N -0.324 114.904 115.700 -0.788 0.000 2.607 205 S HA 0.317 4.787 4.470 -0.000 0.000 0.224 205 S C 1.910 176.432 174.600 -0.130 0.000 0.969 205 S CA 1.495 59.546 58.200 -0.249 0.000 0.927 205 S CB 0.398 63.555 63.200 -0.072 0.000 0.772 205 S HN 1.773 nan 8.310 nan 0.000 0.533 206 A N 0.681 123.399 122.820 -0.170 0.000 2.252 206 A HA 0.653 4.972 4.320 -0.000 0.000 0.213 206 A C 1.291 178.978 177.584 0.171 0.000 1.188 206 A CA 0.278 52.274 52.037 -0.069 0.000 0.863 206 A CB -0.572 18.194 19.000 -0.390 0.000 0.893 206 A HN 1.571 nan 8.150 nan 0.000 0.495 207 G N -0.379 108.511 108.800 0.149 0.000 2.746 207 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.685 207 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.685 207 G C -0.946 173.924 174.900 -0.049 0.000 1.350 207 G CA -0.145 44.996 45.100 0.069 0.000 0.837 207 G HN 0.409 nan 8.290 nan 0.000 0.564 208 D N -0.344 119.671 120.400 -0.642 0.000 2.317 208 D HA 0.588 5.227 4.640 -0.000 0.000 0.252 208 D C 0.638 176.836 176.300 -0.170 0.000 1.174 208 D CA 0.351 53.997 54.000 -0.590 0.000 0.866 208 D CB 0.874 41.078 40.800 -0.992 0.000 1.127 208 D HN 0.411 nan 8.370 nan 0.000 0.467 209 S N 3.325 118.950 115.700 -0.126 0.000 3.025 209 S HA 0.147 4.617 4.470 -0.000 0.000 0.251 209 S C 0.454 174.770 174.600 -0.474 0.000 0.954 209 S CA -0.406 57.421 58.200 -0.621 0.000 1.092 209 S CB 0.236 62.477 63.200 -1.597 0.000 1.079 209 S HN 0.513 nan 8.310 nan 0.000 0.543 210 L N -0.213 121.013 121.223 0.005 0.000 3.017 210 L HA 0.370 4.710 4.340 -0.000 0.000 0.265 210 L C 1.794 178.811 176.870 0.246 0.000 1.128 210 L CA 0.840 55.777 54.840 0.162 0.000 0.984 210 L CB -0.134 41.948 42.059 0.039 0.000 1.464 210 L HN 0.139 nan 8.230 nan 0.000 0.556 211 T N -0.074 114.627 114.554 0.245 0.000 2.746 211 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 211 T C 1.576 176.404 174.700 0.213 0.000 1.039 211 T CA 2.245 64.482 62.100 0.228 0.000 1.142 211 T CB -0.491 68.516 68.868 0.233 0.000 0.866 211 T HN 0.402 nan 8.240 nan 0.000 0.444 212 F N 1.785 121.763 119.950 0.046 0.000 2.106 212 F HA -0.310 4.217 4.527 -0.000 0.000 0.299 212 F C 2.166 177.925 175.800 -0.069 0.000 1.082 212 F CA 1.776 59.752 58.000 -0.040 0.000 1.244 212 F CB -0.233 38.700 39.000 -0.112 0.000 0.997 212 F HN 0.391 nan 8.300 nan 0.000 0.486 213 H N -0.574 118.759 119.070 0.437 0.000 2.533 213 H HA 0.024 4.580 4.556 -0.000 0.000 0.271 213 H C 0.345 175.733 175.328 0.101 0.000 1.000 213 H CA -0.007 56.244 56.048 0.339 0.000 1.149 213 H CB -0.839 29.182 29.762 0.431 0.000 1.375 213 H HN 0.174 nan 8.280 nan 0.000 0.582 214 N N 2.244 121.013 118.700 0.114 0.000 2.359 214 N HA -0.163 4.577 4.740 -0.000 0.000 0.261 214 N C 0.512 176.027 175.510 0.009 0.000 1.267 214 N CA 0.608 53.670 53.050 0.019 0.000 0.864 214 N CB 0.035 38.536 38.487 0.023 0.000 1.063 214 N HN 0.276 nan 8.380 nan 0.000 0.474 215 N N 0.831 119.521 118.700 -0.016 0.000 2.818 215 N HA -0.180 4.559 4.740 -0.000 0.000 0.250 215 N C -1.354 174.200 175.510 0.073 0.000 1.108 215 N CA 0.669 53.727 53.050 0.012 0.000 0.745 215 N CB -0.704 37.787 38.487 0.006 0.000 1.104 215 N HN 0.638 nan 8.380 nan 0.000 0.557 216 Q N -0.243 119.642 119.800 0.143 0.000 2.301 216 Q HA 0.502 4.842 4.340 -0.000 0.000 0.267 216 Q C 0.326 176.541 176.000 0.358 0.000 1.035 216 Q CA -0.475 55.473 55.803 0.243 0.000 0.856 216 Q CB 1.524 30.458 28.738 0.326 0.000 1.337 216 Q HN 0.247 nan 8.270 nan 0.000 0.450 217 S N 0.612 116.515 115.700 0.340 0.000 2.634 217 S HA 0.318 4.788 4.470 -0.000 0.000 0.254 217 S C -0.246 174.698 174.600 0.573 0.000 1.299 217 S CA -0.308 58.147 58.200 0.426 0.000 0.974 217 S CB 0.210 63.597 63.200 0.311 0.000 1.001 217 S HN 0.462 nan 8.310 nan 0.000 0.584 218 F N 0.783 120.963 119.950 0.384 0.000 2.450 218 F HA 0.521 5.048 4.527 -0.000 0.000 0.332 218 F C -0.138 175.868 175.800 0.342 0.000 1.093 218 F CA -0.458 57.624 58.000 0.137 0.000 1.003 218 F CB 1.309 40.312 39.000 0.005 0.000 1.151 218 F HN 0.365 nan 8.300 nan 0.000 0.474 219 S N 2.812 118.378 115.700 -0.224 0.000 2.561 219 S HA 0.515 4.985 4.470 -0.000 0.000 0.303 219 S C -0.320 174.190 174.600 -0.149 0.000 1.110 219 S CA -0.751 57.485 58.200 0.060 0.000 1.034 219 S CB 1.496 64.809 63.200 0.188 0.000 1.010 219 S HN 0.782 nan 8.310 nan 0.000 0.482 220 T N -0.460 114.159 114.554 0.108 0.000 2.910 220 T HA 0.402 4.752 4.350 -0.000 0.000 0.279 220 T C 1.384 176.097 174.700 0.022 0.000 0.989 220 T CA -0.922 61.174 62.100 -0.008 0.000 0.968 220 T CB 0.692 69.623 68.868 0.106 0.000 1.135 220 T HN 0.585 nan 8.240 nan 0.000 0.562 221 K N 0.536 120.894 120.400 -0.070 0.000 2.103 221 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 221 K C 1.001 177.583 176.600 -0.030 0.000 1.048 221 K CA 2.018 58.260 56.287 -0.075 0.000 0.930 221 K CB -0.582 31.787 32.500 -0.219 0.000 0.716 221 K HN 0.751 nan 8.250 nan 0.000 0.444 222 D N -0.009 120.387 120.400 -0.006 0.000 2.340 222 D HA -0.028 4.612 4.640 -0.000 0.000 0.217 222 D C -0.003 176.291 176.300 -0.009 0.000 1.081 222 D CA 0.081 54.082 54.000 0.001 0.000 0.842 222 D CB 0.228 41.038 40.800 0.016 0.000 0.934 222 D HN 0.223 nan 8.370 nan 0.000 0.511 223 Q N 0.966 120.769 119.800 0.005 0.000 2.878 223 Q HA 0.095 4.435 4.340 -0.000 0.000 0.232 223 Q C -1.676 174.300 176.000 -0.040 0.000 0.893 223 Q CA -0.425 55.316 55.803 -0.104 0.000 0.742 223 Q CB 1.299 29.811 28.738 -0.378 0.000 1.354 223 Q HN 0.026 nan 8.270 nan 0.000 0.466 224 D N 2.050 122.430 120.400 -0.033 0.000 2.352 224 D HA 0.116 4.756 4.640 -0.000 0.000 0.245 224 D C -0.027 176.284 176.300 0.017 0.000 1.224 224 D CA 0.159 54.164 54.000 0.010 0.000 0.879 224 D CB 0.626 41.427 40.800 0.001 0.000 1.057 224 D HN 0.375 nan 8.370 nan 0.000 0.491 225 N N 2.965 121.708 118.700 0.072 0.000 2.238 225 N HA 0.048 4.788 4.740 -0.000 0.000 0.235 225 N C -0.336 175.259 175.510 0.141 0.000 1.209 225 N CA -0.319 52.786 53.050 0.092 0.000 0.879 225 N CB 0.584 39.143 38.487 0.121 0.000 1.136 225 N HN 0.536 nan 8.380 nan 0.000 0.517 226 D N -0.317 120.173 120.400 0.151 0.000 2.447 226 D HA 0.119 4.759 4.640 -0.000 0.000 0.265 226 D C 0.745 177.132 176.300 0.145 0.000 1.250 226 D CA -0.379 53.739 54.000 0.197 0.000 1.046 226 D CB 0.774 41.710 40.800 0.227 0.000 1.095 226 D HN -0.087 nan 8.370 nan 0.000 0.555 227 L N -0.514 120.803 121.223 0.157 0.000 2.984 227 L HA 0.268 4.608 4.340 -0.000 0.000 0.246 227 L C 0.489 177.418 176.870 0.099 0.000 1.268 227 L CA -0.358 54.549 54.840 0.111 0.000 1.054 227 L CB -0.874 41.245 42.059 0.101 0.000 1.393 227 L HN 0.384 nan 8.230 nan 0.000 0.532 228 N N 0.110 118.868 118.700 0.097 0.000 2.321 228 N HA 0.100 4.840 4.740 -0.000 0.000 0.299 228 N C 1.159 176.697 175.510 0.048 0.000 1.048 228 N CA 0.086 53.183 53.050 0.078 0.000 0.836 228 N CB 2.169 40.709 38.487 0.088 0.000 1.269 228 N HN 0.097 nan 8.380 nan 0.000 0.486 229 T N -0.168 114.407 114.554 0.036 0.000 2.929 229 T HA 0.028 4.378 4.350 -0.000 0.000 0.271 229 T C 1.046 175.752 174.700 0.010 0.000 1.085 229 T CA 0.824 62.936 62.100 0.020 0.000 1.125 229 T CB -0.113 68.764 68.868 0.015 0.000 0.874 229 T HN 0.470 nan 8.240 nan 0.000 0.494 230 G N 0.395 109.200 108.800 0.009 0.000 2.702 230 G HA2 0.442 4.402 3.960 -0.000 0.000 0.254 230 G HA3 0.442 4.402 3.960 -0.000 0.000 0.254 230 G C -0.934 173.960 174.900 -0.011 0.000 1.380 230 G CA -1.159 43.935 45.100 -0.009 0.000 1.042 230 G HN 0.458 nan 8.290 nan 0.000 0.557 231 N N -0.887 117.791 118.700 -0.036 0.000 2.609 231 N HA 0.210 4.950 4.740 -0.000 0.000 0.234 231 N C 1.050 176.500 175.510 -0.101 0.000 1.001 231 N CA -0.745 52.277 53.050 -0.046 0.000 0.926 231 N CB 0.538 39.003 38.487 -0.037 0.000 1.130 231 N HN 0.320 nan 8.380 nan 0.000 0.510 232 c N 2.033 120.555 118.600 -0.129 0.000 2.425 232 c HA -0.118 4.452 4.570 -0.000 0.000 0.277 232 c C 2.705 176.514 174.090 -0.470 0.000 1.280 232 c CA 0.939 57.119 56.329 -0.249 0.000 1.744 232 c CB -1.311 40.989 42.510 -0.350 0.000 1.989 232 c HN 0.884 nan 8.230 nan 0.000 0.491 233 A N 0.448 122.993 122.820 -0.458 0.000 1.933 233 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 233 A C 2.282 179.904 177.584 0.063 0.000 1.175 233 A CA 2.162 54.091 52.037 -0.179 0.000 0.628 233 A CB -0.601 18.407 19.000 0.013 0.000 0.814 233 A HN 0.397 nan 8.150 nan 0.000 0.444 234 V N 0.166 120.089 119.914 0.016 0.000 2.323 234 V HA -0.274 3.846 4.120 -0.000 0.000 0.244 234 V C 2.578 178.598 176.094 -0.123 0.000 1.041 234 V CA 2.030 64.367 62.300 0.063 0.000 1.025 234 V CB -0.754 31.085 31.823 0.026 0.000 0.656 234 V HN 0.596 nan 8.190 nan 0.000 0.451 235 M N -1.051 118.383 119.600 -0.276 0.000 2.435 235 M HA -0.084 4.396 4.480 -0.000 0.000 0.262 235 M C 0.919 176.661 176.300 -0.930 0.000 1.065 235 M CA 1.984 56.916 55.300 -0.613 0.000 1.076 235 M CB -0.243 31.894 32.600 -0.771 0.000 1.403 235 M HN 0.358 nan 8.290 nan 0.000 0.454 236 F N -0.687 119.206 119.950 -0.096 0.000 2.815 236 F HA 0.257 4.784 4.527 -0.000 0.000 0.323 236 F C -0.070 175.696 175.800 -0.057 0.000 1.151 236 F CA -0.965 56.997 58.000 -0.064 0.000 1.191 236 F CB -0.143 38.868 39.000 0.019 0.000 1.069 236 F HN -0.021 nan 8.300 nan 0.000 0.514 237 Q N 0.997 120.793 119.800 -0.007 0.000 2.429 237 Q HA -0.031 4.309 4.340 -0.000 0.000 0.365 237 Q C 0.442 176.556 176.000 0.189 0.000 1.384 237 Q CA 1.176 56.893 55.803 -0.143 0.000 1.089 237 Q CB -1.372 27.080 28.738 -0.476 0.000 1.264 237 Q HN 0.693 nan 8.270 nan 0.000 0.342 238 G N -1.294 107.748 108.800 0.404 0.000 2.677 238 G HA2 0.899 4.859 3.960 -0.000 0.000 0.283 238 G HA3 0.899 4.859 3.960 -0.000 0.000 0.283 238 G C -1.724 173.324 174.900 0.247 0.000 1.221 238 G CA -0.188 45.120 45.100 0.346 0.000 0.851 238 G HN 0.850 nan 8.290 nan 0.000 0.504 239 A N -1.171 121.668 122.820 0.032 0.000 2.513 239 A HA 0.737 5.057 4.320 -0.000 0.000 0.296 239 A C -1.550 175.594 177.584 -0.734 0.000 1.052 239 A CA -0.273 51.491 52.037 -0.455 0.000 0.714 239 A CB 0.866 19.200 19.000 -1.109 0.000 1.279 239 A HN 1.355 nan 8.150 nan 0.000 0.397 240 W N 2.069 122.336 121.300 -1.722 0.000 2.882 240 W HA 0.310 4.970 4.660 -0.000 0.000 0.382 240 W C -1.360 174.388 176.519 -1.285 0.000 1.143 240 W CA -0.688 55.669 57.345 -1.647 0.000 1.155 240 W CB 0.751 29.262 29.460 -1.581 0.000 1.466 240 W HN 0.744 nan 8.180 nan 0.000 0.570 241 W N 3.813 124.799 121.300 -0.524 0.000 1.438 241 W HA 0.185 4.845 4.660 -0.000 0.000 0.455 241 W C -0.821 175.878 176.519 0.301 0.000 0.656 241 W CA -0.280 57.035 57.345 -0.050 0.000 2.049 241 W CB -1.208 28.222 29.460 -0.050 0.000 1.683 241 W HN 0.066 nan 8.180 nan 0.000 0.228 242 Y N 1.888 122.461 120.300 0.455 0.000 2.537 242 Y HA -0.006 4.544 4.550 -0.000 0.000 0.339 242 Y C 1.332 177.478 175.900 0.410 0.000 1.066 242 Y CA 0.464 58.863 58.100 0.498 0.000 1.357 242 Y CB 0.898 39.540 38.460 0.304 0.000 1.175 242 Y HN 0.120 nan 8.280 nan 0.000 0.525 243 K N 1.604 122.359 120.400 0.592 0.000 3.383 243 K HA 0.064 4.384 4.320 -0.000 0.000 0.164 243 K C 0.171 176.976 176.600 0.341 0.000 1.145 243 K CA -0.310 56.197 56.287 0.367 0.000 1.507 243 K CB 0.028 32.668 32.500 0.232 0.000 2.086 243 K HN 0.340 nan 8.250 nan 0.000 0.502 244 N N 0.204 119.088 118.700 0.306 0.000 2.914 244 N HA 0.164 4.904 4.740 -0.000 0.000 0.304 244 N C -0.602 175.040 175.510 0.220 0.000 1.727 244 N CA -0.186 53.005 53.050 0.236 0.000 0.986 244 N CB 0.027 38.611 38.487 0.161 0.000 1.297 244 N HN 0.315 nan 8.380 nan 0.000 0.490 245 c N -0.326 118.384 118.600 0.184 0.000 2.393 245 c HA 0.360 4.930 4.570 -0.000 0.000 0.332 245 c C 0.447 174.813 174.090 0.461 0.000 1.423 245 c CA 0.251 56.766 56.329 0.310 0.000 2.097 245 c CB -0.915 41.761 42.510 0.277 0.000 2.274 245 c HN 0.811 nan 8.230 nan 0.000 0.570 246 H N -2.469 116.662 119.070 0.101 0.000 2.990 246 H HA 0.503 5.059 4.556 -0.000 0.000 0.336 246 H C -0.284 174.916 175.328 -0.213 0.000 1.306 246 H CA -0.133 55.991 56.048 0.127 0.000 1.118 246 H CB 0.948 30.834 29.762 0.207 0.000 1.856 246 H HN -0.239 nan 8.280 nan 0.000 0.538 247 T N 0.117 114.805 114.554 0.223 0.000 3.010 247 T HA 0.256 4.606 4.350 -0.000 0.000 0.253 247 T C -0.332 174.333 174.700 -0.058 0.000 0.939 247 T CA 0.607 62.649 62.100 -0.097 0.000 0.910 247 T CB 0.004 68.527 68.868 -0.575 0.000 1.226 247 T HN 0.811 nan 8.240 nan 0.000 0.508 248 S N 1.429 117.103 115.700 -0.044 0.000 2.570 248 S HA 0.761 5.231 4.470 -0.000 0.000 0.286 248 S C -0.927 173.064 174.600 -1.014 0.000 1.099 248 S CA -0.835 57.107 58.200 -0.430 0.000 0.913 248 S CB 2.182 65.098 63.200 -0.472 0.000 1.085 248 S HN 0.090 nan 8.310 nan 0.000 0.480 249 N N 0.737 118.782 118.700 -1.092 0.000 2.679 249 N HA 0.276 5.016 4.740 -0.000 0.000 0.240 249 N C -0.514 174.479 175.510 -0.862 0.000 1.537 249 N CA -0.185 52.047 53.050 -1.364 0.000 0.793 249 N CB 0.154 37.888 38.487 -1.256 0.000 1.391 249 N HN 0.469 nan 8.380 nan 0.000 0.524 250 L N 0.230 120.840 121.223 -1.022 0.000 2.478 250 L HA 0.275 4.615 4.340 -0.000 0.000 0.223 250 L C 0.860 177.652 176.870 -0.130 0.000 1.140 250 L CA 0.822 55.466 54.840 -0.326 0.000 0.842 250 L CB -0.177 41.889 42.059 0.011 0.000 0.953 250 L HN 0.382 nan 8.230 nan 0.000 0.452 251 N N -0.258 118.384 118.700 -0.096 0.000 2.327 251 N HA 0.150 4.890 4.740 -0.000 0.000 0.231 251 N C 0.765 176.346 175.510 0.117 0.000 1.130 251 N CA 0.253 53.404 53.050 0.169 0.000 0.845 251 N CB 0.293 39.051 38.487 0.451 0.000 1.073 251 N HN 0.195 nan 8.380 nan 0.000 0.496 252 G N -0.084 108.686 108.800 -0.050 0.000 2.588 252 G HA2 0.225 4.185 3.960 -0.000 0.000 0.278 252 G HA3 0.225 4.185 3.960 -0.000 0.000 0.278 252 G C 0.255 175.163 174.900 0.013 0.000 1.307 252 G CA -0.522 44.566 45.100 -0.020 0.000 1.016 252 G HN 0.102 nan 8.290 nan 0.000 0.503 253 R N -1.066 119.425 120.500 -0.014 0.000 2.543 253 R HA 0.025 4.365 4.340 -0.000 0.000 0.277 253 R C -0.838 175.452 176.300 -0.017 0.000 1.074 253 R CA -0.252 55.850 56.100 0.003 0.000 1.076 253 R CB 0.711 30.974 30.300 -0.062 0.000 0.993 253 R HN 0.543 nan 8.270 nan 0.000 0.459 254 Y N 4.055 124.320 120.300 -0.059 0.000 2.532 254 Y HA 0.074 4.624 4.550 -0.000 0.000 0.337 254 Y C 0.132 175.993 175.900 -0.064 0.000 1.274 254 Y CA 0.055 58.127 58.100 -0.047 0.000 1.817 254 Y CB -0.245 38.211 38.460 -0.008 0.000 1.769 254 Y HN 0.410 nan 8.280 nan 0.000 0.447 255 L N 5.815 126.909 121.223 -0.215 0.000 2.796 255 L HA 0.263 4.603 4.340 -0.000 0.000 0.235 255 L C 0.380 177.096 176.870 -0.255 0.000 1.344 255 L CA -0.398 54.305 54.840 -0.229 0.000 1.245 255 L CB -0.572 41.216 42.059 -0.452 0.000 1.556 255 L HN 0.414 nan 8.230 nan 0.000 0.423 256 R N 2.014 122.374 120.500 -0.234 0.000 4.377 256 R HA -0.168 4.172 4.340 -0.000 0.000 0.109 256 R C 1.085 176.981 176.300 -0.672 0.000 0.297 256 R CA 0.755 56.578 56.100 -0.462 0.000 0.796 256 R CB -1.116 28.933 30.300 -0.419 0.000 1.143 256 R HN 0.845 nan 8.270 nan 0.000 0.254 257 G N 1.294 109.656 108.800 -0.730 0.000 2.499 257 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.232 257 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.232 257 G C -0.101 174.337 174.900 -0.769 0.000 1.251 257 G CA -0.190 44.408 45.100 -0.836 0.000 0.917 257 G HN 0.894 nan 8.290 nan 0.000 0.580 258 T N -1.098 113.232 114.554 -0.373 0.000 2.897 258 T HA 0.637 4.987 4.350 -0.000 0.000 0.294 258 T C 0.013 174.653 174.700 -0.101 0.000 1.004 258 T CA 0.735 62.725 62.100 -0.184 0.000 1.106 258 T CB 1.157 70.016 68.868 -0.014 0.000 0.949 258 T HN 1.870 nan 8.240 nan 0.000 0.520 259 H N -0.345 118.671 119.070 -0.090 0.000 2.806 259 H HA 0.661 5.217 4.556 -0.000 0.000 0.367 259 H C 1.024 176.356 175.328 0.006 0.000 1.136 259 H CA -0.985 55.029 56.048 -0.057 0.000 1.178 259 H CB 1.236 30.953 29.762 -0.076 0.000 1.718 259 H HN 0.626 nan 8.280 nan 0.000 0.540 260 G N 1.416 110.267 108.800 0.085 0.000 2.402 260 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.216 260 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.216 260 G C 0.437 175.421 174.900 0.141 0.000 1.162 260 G CA 0.410 45.553 45.100 0.071 0.000 0.777 260 G HN 0.885 nan 8.290 nan 0.000 0.539 261 S N -0.069 115.747 115.700 0.193 0.000 2.558 261 S HA 0.167 4.636 4.470 -0.000 0.000 0.293 261 S C -0.274 174.534 174.600 0.347 0.000 1.292 261 S CA -0.684 57.652 58.200 0.226 0.000 1.063 261 S CB 0.506 63.802 63.200 0.161 0.000 0.831 261 S HN 0.307 nan 8.310 nan 0.000 0.499 262 F N 3.976 124.013 119.950 0.145 0.000 2.421 262 F HA 0.519 5.045 4.527 -0.000 0.000 0.358 262 F C 0.947 176.898 175.800 0.251 0.000 1.115 262 F CA -0.202 57.885 58.000 0.146 0.000 1.160 262 F CB 0.001 39.038 39.000 0.062 0.000 1.123 262 F HN 1.219 nan 8.300 nan 0.000 0.508 263 A N 4.187 126.794 122.820 -0.355 0.000 2.899 263 A HA -0.339 3.981 4.320 -0.000 0.000 0.257 263 A C 0.942 178.571 177.584 0.074 0.000 1.335 263 A CA 1.368 53.145 52.037 -0.434 0.000 0.924 263 A CB -2.784 15.195 19.000 -1.701 0.000 1.105 263 A HN 1.009 nan 8.150 nan 0.000 0.765 264 N N 0.131 118.930 118.700 0.165 0.000 2.238 264 N HA 0.367 5.107 4.740 -0.000 0.000 0.222 264 N C 0.605 176.075 175.510 -0.066 0.000 1.133 264 N CA 0.887 54.008 53.050 0.118 0.000 0.854 264 N CB -0.368 38.168 38.487 0.083 0.000 1.041 264 N HN 0.817 nan 8.380 nan 0.000 0.510 265 G N 0.233 108.976 108.800 -0.095 0.000 2.568 265 G HA2 0.497 4.457 3.960 -0.000 0.000 0.293 265 G HA3 0.497 4.457 3.960 -0.000 0.000 0.293 265 G C -0.119 174.725 174.900 -0.092 0.000 1.347 265 G CA -0.911 44.054 45.100 -0.224 0.000 1.039 265 G HN 0.220 nan 8.290 nan 0.000 0.523 266 I N 2.248 122.770 120.570 -0.080 0.000 2.472 266 I HA 0.052 4.222 4.170 -0.000 0.000 0.305 266 I C -0.376 175.826 176.117 0.141 0.000 1.196 266 I CA -0.099 61.188 61.300 -0.022 0.000 1.613 266 I CB -0.893 37.091 38.000 -0.026 0.000 1.501 266 I HN 0.131 nan 8.210 nan 0.000 0.754 267 N N 5.490 124.236 118.700 0.076 0.000 2.370 267 N HA 0.384 5.124 4.740 -0.000 0.000 0.303 267 N C -1.272 174.375 175.510 0.228 0.000 1.103 267 N CA -0.470 52.691 53.050 0.184 0.000 0.848 267 N CB 2.650 41.229 38.487 0.152 0.000 1.235 267 N HN 0.507 nan 8.380 nan 0.000 0.496 268 W N 3.279 124.628 121.300 0.082 0.000 2.591 268 W HA 0.201 4.861 4.660 -0.000 0.000 0.311 268 W C 0.803 177.279 176.519 -0.072 0.000 1.003 268 W CA -0.566 56.795 57.345 0.027 0.000 1.332 268 W CB 1.085 30.611 29.460 0.110 0.000 1.272 268 W HN 0.680 nan 8.180 nan 0.000 0.412 269 K N 1.740 121.919 120.400 -0.368 0.000 2.044 269 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 269 K C 1.677 178.128 176.600 -0.248 0.000 1.049 269 K CA 2.615 58.590 56.287 -0.521 0.000 0.927 269 K CB -0.053 32.003 32.500 -0.739 0.000 0.713 269 K HN 0.389 nan 8.250 nan 0.000 0.443 270 S N -0.736 114.865 115.700 -0.164 0.000 2.481 270 S HA 0.008 4.478 4.470 -0.000 0.000 0.231 270 S C 1.784 176.491 174.600 0.177 0.000 0.996 270 S CA 0.490 58.692 58.200 0.003 0.000 0.942 270 S CB 0.001 63.205 63.200 0.006 0.000 0.768 270 S HN 0.480 nan 8.310 nan 0.000 0.520 271 G N 2.092 111.137 108.800 0.409 0.000 2.658 271 G HA2 0.105 4.065 3.960 -0.000 0.000 0.217 271 G HA3 0.105 4.065 3.960 -0.000 0.000 0.217 271 G C 1.171 176.164 174.900 0.155 0.000 1.319 271 G CA 0.030 45.341 45.100 0.352 0.000 0.885 271 G HN 0.375 nan 8.290 nan 0.000 0.553 272 K N 0.639 121.117 120.400 0.130 0.000 2.402 272 K HA 0.348 4.668 4.320 -0.000 0.000 0.204 272 K C 0.801 177.372 176.600 -0.049 0.000 1.056 272 K CA 0.571 56.801 56.287 -0.094 0.000 1.069 272 K CB 1.512 33.753 32.500 -0.432 0.000 0.888 272 K HN 0.655 nan 8.250 nan 0.000 0.546 273 G N 0.823 109.604 108.800 -0.032 0.000 2.526 273 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.250 273 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.250 273 G C -0.453 174.385 174.900 -0.104 0.000 1.289 273 G CA -0.711 44.326 45.100 -0.105 0.000 0.947 273 G HN 0.074 nan 8.290 nan 0.000 0.517 274 Y N 1.242 121.555 120.300 0.022 0.000 2.457 274 Y HA 0.311 4.861 4.550 -0.000 0.000 0.263 274 Y C 2.122 177.981 175.900 -0.068 0.000 1.164 274 Y CA 0.461 58.548 58.100 -0.020 0.000 1.274 274 Y CB 0.477 38.944 38.460 0.012 0.000 1.097 274 Y HN 0.425 nan 8.280 nan 0.000 0.523 275 N N -1.486 117.196 118.700 -0.030 0.000 2.184 275 N HA -0.001 4.739 4.740 -0.000 0.000 0.234 275 N C -1.204 173.950 175.510 -0.593 0.000 1.282 275 N CA 0.125 52.913 53.050 -0.436 0.000 0.877 275 N CB 0.822 39.214 38.487 -0.159 0.000 1.184 275 N HN 0.147 nan 8.380 nan 0.000 0.510 276 Y N 1.482 121.579 120.300 -0.338 0.000 2.338 276 Y HA 0.384 4.934 4.550 -0.000 0.000 0.333 276 Y C -0.612 175.257 175.900 -0.051 0.000 0.968 276 Y CA -0.967 57.009 58.100 -0.207 0.000 1.123 276 Y CB 1.427 39.742 38.460 -0.241 0.000 1.165 276 Y HN -0.181 nan 8.280 nan 0.000 0.452 277 S N 6.064 121.587 115.700 -0.296 0.000 2.433 277 S HA 0.487 4.957 4.470 -0.000 0.000 0.310 277 S C -1.040 173.414 174.600 -0.244 0.000 1.097 277 S CA -0.358 57.762 58.200 -0.134 0.000 1.103 277 S CB 0.144 63.244 63.200 -0.166 0.000 0.992 277 S HN 0.589 nan 8.310 nan 0.000 0.469 278 Y N 3.104 123.380 120.300 -0.040 0.000 2.296 278 Y HA 0.279 4.829 4.550 -0.000 0.000 0.343 278 Y C 1.766 177.464 175.900 -0.337 0.000 1.292 278 Y CA -0.026 58.053 58.100 -0.035 0.000 1.490 278 Y CB 0.612 39.039 38.460 -0.054 0.000 1.359 278 Y HN 0.744 nan 8.280 nan 0.000 0.599 279 K N -0.160 119.995 120.400 -0.408 0.000 2.128 279 K HA 0.176 4.496 4.320 -0.000 0.000 0.202 279 K C -0.616 175.839 176.600 -0.241 0.000 1.050 279 K CA 0.733 56.523 56.287 -0.828 0.000 0.966 279 K CB 0.233 31.952 32.500 -1.303 0.000 0.759 279 K HN 0.395 nan 8.250 nan 0.000 0.454 280 V N 0.457 120.250 119.914 -0.201 0.000 2.735 280 V HA 0.368 4.488 4.120 -0.000 0.000 0.310 280 V C -1.125 174.859 176.094 -0.183 0.000 1.061 280 V CA -0.850 61.362 62.300 -0.147 0.000 0.913 280 V CB 1.692 33.405 31.823 -0.183 0.000 1.005 280 V HN 0.222 nan 8.190 nan 0.000 0.428 281 S N 3.610 119.205 115.700 -0.175 0.000 2.614 281 S HA 0.658 5.128 4.470 -0.000 0.000 0.275 281 S C -1.338 173.125 174.600 -0.228 0.000 1.161 281 S CA -0.577 57.486 58.200 -0.228 0.000 0.969 281 S CB 1.494 64.581 63.200 -0.188 0.000 1.059 281 S HN 0.804 nan 8.310 nan 0.000 0.482 282 E N 3.357 123.399 120.200 -0.264 0.000 2.292 282 E HA 0.451 4.801 4.350 -0.000 0.000 0.272 282 E C -1.229 175.155 176.600 -0.360 0.000 0.881 282 E CA -0.581 55.637 56.400 -0.304 0.000 0.754 282 E CB 2.293 31.829 29.700 -0.273 0.000 1.201 282 E HN 0.616 nan 8.360 nan 0.000 0.425 283 M N 3.410 122.701 119.600 -0.515 0.000 2.181 283 M HA 0.377 4.857 4.480 -0.000 0.000 0.323 283 M C -0.791 174.981 176.300 -0.880 0.000 1.004 283 M CA -0.619 54.254 55.300 -0.713 0.000 0.941 283 M CB 1.380 33.420 32.600 -0.933 0.000 1.579 283 M HN 0.318 nan 8.290 nan 0.000 0.427 284 K N 2.074 122.213 120.400 -0.435 0.000 2.477 284 K HA 0.858 5.178 4.320 -0.000 0.000 0.255 284 K C -1.068 175.676 176.600 0.240 0.000 0.952 284 K CA -1.010 55.221 56.287 -0.093 0.000 0.826 284 K CB 2.385 34.819 32.500 -0.110 0.000 1.331 284 K HN 0.499 nan 8.250 nan 0.000 0.437 285 V N -1.452 118.735 119.914 0.454 0.000 2.715 285 V HA 0.735 4.855 4.120 -0.000 0.000 0.310 285 V C -0.695 175.642 176.094 0.404 0.000 1.054 285 V CA -0.968 61.617 62.300 0.475 0.000 0.928 285 V CB 1.670 33.696 31.823 0.338 0.000 1.007 285 V HN 0.960 nan 8.190 nan 0.000 0.437 286 R N 3.096 123.711 120.500 0.191 0.000 2.651 286 R HA 0.571 4.910 4.340 -0.000 0.000 0.278 286 R C -3.086 173.135 176.300 -0.133 0.000 1.010 286 R CA -1.976 53.983 56.100 -0.234 0.000 0.896 286 R CB 3.110 32.776 30.300 -1.057 0.000 1.211 286 R HN 0.669 nan 8.270 nan 0.000 0.456 287 P HA 0.080 nan 4.420 nan 0.000 0.271 287 P C -0.725 176.517 177.300 -0.096 0.000 1.226 287 P CA 0.093 63.147 63.100 -0.078 0.000 0.765 287 P CB 1.237 32.890 31.700 -0.080 0.000 0.835 288 A N 0.000 122.798 122.820 -0.037 0.000 2.254 288 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 288 A CA 0.000 52.022 52.037 -0.026 0.000 0.836 288 A CB 0.000 19.017 19.000 0.029 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486