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 3o6b_1_C DATA FIRST_RESID 69 DATA SEQUENCE SVYPKELTQV FEHYINNNLF DIDSLVKFIE ELGYNLEDLA TLCLAHLLGY DATA SEQUENCE KKLEEPLKRE DFLSTWFMQG CSTISDMQEC IKTLDVKLHE DLQYFTQIYN DATA SEQUENCE YAFNLILDPN RKDIDTDEGI QYWKLFFQPE YPVRMEPDLL EAWFRFLRDE DATA SEQUENCE GKTTISKDTW RMLLLFFKRY PTIQKIISDY DETAAWPFII DEFYECLQ 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 69 S HA 0.000 nan 4.470 nan 0.000 0.327 69 S C 0.000 174.514 174.600 -0.144 0.000 1.055 69 S CA 0.000 58.165 58.200 -0.059 0.000 1.107 69 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 70 V N 0.460 120.223 119.914 -0.251 0.000 2.252 70 V HA -0.103 4.015 4.120 -0.003 0.000 0.249 70 V C 0.536 176.140 176.094 -0.816 0.000 1.056 70 V CA 1.699 63.648 62.300 -0.586 0.000 1.022 70 V CB -1.045 30.303 31.823 -0.791 0.000 0.641 70 V HN 0.801 nan 8.190 nan 0.000 0.445 71 Y N -1.454 118.719 120.300 -0.213 0.000 2.549 71 Y HA 0.581 5.129 4.550 -0.003 0.000 0.339 71 Y C -2.129 173.762 175.900 -0.014 0.000 1.053 71 Y CA -3.404 54.570 58.100 -0.210 0.000 1.105 71 Y CB 0.027 38.390 38.460 -0.161 0.000 1.258 71 Y HN -0.028 nan 8.280 nan 0.000 0.478 72 P HA 0.014 nan 4.420 nan 0.000 0.266 72 P C 0.466 177.875 177.300 0.181 0.000 1.193 72 P CA -0.071 63.155 63.100 0.210 0.000 0.770 72 P CB 0.876 32.725 31.700 0.249 0.000 0.836 73 K N 1.682 122.164 120.400 0.137 0.000 2.155 73 K HA -0.175 4.143 4.320 -0.003 0.000 0.203 73 K C 1.394 178.076 176.600 0.137 0.000 1.052 73 K CA 1.390 57.752 56.287 0.125 0.000 0.948 73 K CB 0.034 32.591 32.500 0.095 0.000 0.728 73 K HN 0.339 nan 8.250 nan 0.000 0.448 74 E N 0.947 121.226 120.200 0.131 0.000 2.070 74 E HA -0.233 4.115 4.350 -0.003 0.000 0.197 74 E C 1.764 178.461 176.600 0.161 0.000 1.004 74 E CA 1.159 57.635 56.400 0.127 0.000 0.805 74 E CB -0.243 29.521 29.700 0.108 0.000 0.744 74 E HN 0.154 nan 8.360 nan 0.000 0.451 75 L N 0.512 121.846 121.223 0.185 0.000 1.970 75 L HA -0.193 4.145 4.340 -0.003 0.000 0.212 75 L C 2.127 179.175 176.870 0.296 0.000 1.071 75 L CA 2.115 57.093 54.840 0.230 0.000 0.751 75 L CB -0.963 41.236 42.059 0.233 0.000 0.889 75 L HN 0.138 nan 8.230 nan 0.000 0.432 76 T N -0.946 113.753 114.554 0.242 0.000 2.759 76 T HA -0.245 4.103 4.350 -0.003 0.000 0.269 76 T C 1.817 176.683 174.700 0.276 0.000 1.042 76 T CA 1.712 63.961 62.100 0.248 0.000 1.140 76 T CB -0.205 68.772 68.868 0.182 0.000 0.864 76 T HN 0.455 nan 8.240 nan 0.000 0.455 77 Q N 0.137 120.069 119.800 0.220 0.000 2.119 77 Q HA -0.047 4.291 4.340 -0.003 0.000 0.201 77 Q C 2.537 178.678 176.000 0.234 0.000 0.972 77 Q CA 0.962 56.882 55.803 0.194 0.000 0.847 77 Q CB -0.349 28.477 28.738 0.147 0.000 0.903 77 Q HN 0.336 nan 8.270 nan 0.000 0.433 78 V N 0.549 120.631 119.914 0.280 0.000 2.255 78 V HA -0.279 3.839 4.120 -0.003 0.000 0.247 78 V C 1.892 178.216 176.094 0.383 0.000 1.051 78 V CA 2.007 64.522 62.300 0.359 0.000 1.018 78 V CB -0.631 31.446 31.823 0.422 0.000 0.641 78 V HN 0.342 nan 8.190 nan 0.000 0.445 79 F N 1.260 121.292 119.950 0.136 0.000 2.091 79 F HA -0.229 4.296 4.527 -0.003 0.000 0.299 79 F C 2.443 178.284 175.800 0.068 0.000 1.103 79 F CA 2.214 60.130 58.000 -0.139 0.000 1.228 79 F CB -0.297 38.538 39.000 -0.276 0.000 0.984 79 F HN 0.242 nan 8.300 nan 0.000 0.477 80 E N -1.499 118.783 120.200 0.137 0.000 2.409 80 E HA -0.227 4.122 4.350 -0.003 0.000 0.198 80 E C 1.940 178.509 176.600 -0.052 0.000 1.024 80 E CA 0.644 57.051 56.400 0.013 0.000 0.861 80 E CB -0.399 29.364 29.700 0.105 0.000 0.788 80 E HN 0.570 nan 8.360 nan 0.000 0.521 81 H N -0.358 118.645 119.070 -0.112 0.000 2.355 81 H HA -0.053 4.501 4.556 -0.003 0.000 0.303 81 H C 1.144 176.218 175.328 -0.423 0.000 1.061 81 H CA 1.203 57.097 56.048 -0.257 0.000 1.368 81 H CB 0.104 29.682 29.762 -0.306 0.000 1.412 81 H HN 0.220 nan 8.280 nan 0.000 0.523 82 Y N 0.510 120.871 120.300 0.102 0.000 2.544 82 Y HA 0.118 4.666 4.550 -0.003 0.000 0.286 82 Y C 1.455 177.110 175.900 -0.407 0.000 1.141 82 Y CA -0.175 57.881 58.100 -0.074 0.000 1.299 82 Y CB 0.307 38.764 38.460 -0.005 0.000 1.030 82 Y HN 0.059 nan 8.280 nan 0.000 0.543 83 I N 1.611 121.969 120.570 -0.353 0.000 2.775 83 I HA -0.169 3.999 4.170 -0.003 0.000 0.290 83 I C -0.166 175.787 176.117 -0.273 0.000 1.203 83 I CA 0.502 61.555 61.300 -0.411 0.000 1.433 83 I CB 0.336 38.081 38.000 -0.426 0.000 1.354 83 I HN 0.128 nan 8.210 nan 0.000 0.579 84 N N 6.130 124.689 118.700 -0.234 0.000 2.558 84 N HA 0.217 4.955 4.740 -0.003 0.000 0.242 84 N C -0.758 174.691 175.510 -0.103 0.000 0.979 84 N CA -0.212 52.746 53.050 -0.154 0.000 0.931 84 N CB 0.189 38.593 38.487 -0.138 0.000 1.122 84 N HN 0.444 nan 8.380 nan 0.000 0.508 85 N N 2.530 121.176 118.700 -0.090 0.000 2.650 85 N HA -0.257 4.481 4.740 -0.003 0.000 0.272 85 N C -0.463 175.024 175.510 -0.038 0.000 1.058 85 N CA 0.646 53.661 53.050 -0.058 0.000 0.765 85 N CB -0.907 37.553 38.487 -0.045 0.000 0.902 85 N HN 0.705 nan 8.380 nan 0.000 0.551 86 N N -1.813 116.865 118.700 -0.036 0.000 2.909 86 N HA -0.205 4.533 4.740 -0.003 0.000 0.242 86 N C -1.263 174.264 175.510 0.028 0.000 0.975 86 N CA 1.577 54.628 53.050 0.003 0.000 0.921 86 N CB -0.763 37.733 38.487 0.015 0.000 1.112 86 N HN 0.589 nan 8.380 nan 0.000 0.581 87 L N -0.927 120.295 121.223 -0.001 0.000 2.434 87 L HA 0.469 4.807 4.340 -0.003 0.000 0.260 87 L C -0.547 176.329 176.870 0.011 0.000 0.983 87 L CA -0.778 54.090 54.840 0.047 0.000 0.820 87 L CB 1.497 43.577 42.059 0.035 0.000 1.361 87 L HN -0.042 nan 8.230 nan 0.000 0.410 88 F N 2.884 122.810 119.950 -0.041 0.000 2.509 88 F HA 0.178 4.703 4.527 -0.003 0.000 0.344 88 F C 0.625 176.435 175.800 0.016 0.000 1.197 88 F CA -0.974 56.973 58.000 -0.088 0.000 1.294 88 F CB -0.137 38.838 39.000 -0.041 0.000 1.643 88 F HN 0.546 nan 8.300 nan 0.000 0.596 89 D N 1.682 122.068 120.400 -0.023 0.000 2.289 89 D HA -0.082 4.557 4.640 -0.003 0.000 0.266 89 D C 1.757 178.088 176.300 0.053 0.000 1.243 89 D CA -0.323 53.698 54.000 0.035 0.000 1.019 89 D CB 0.367 41.163 40.800 -0.006 0.000 1.126 89 D HN 0.245 nan 8.370 nan 0.000 0.541 90 I N 0.060 120.668 120.570 0.064 0.000 2.315 90 I HA -0.190 3.978 4.170 -0.003 0.000 0.248 90 I C 0.883 177.017 176.117 0.029 0.000 1.117 90 I CA 1.410 62.757 61.300 0.079 0.000 1.404 90 I CB -0.700 37.339 38.000 0.064 0.000 1.071 90 I HN 0.250 nan 8.210 nan 0.000 0.419 91 D N -0.007 120.385 120.400 -0.013 0.000 2.219 91 D HA -0.103 4.535 4.640 -0.003 0.000 0.205 91 D C 2.300 178.557 176.300 -0.072 0.000 0.970 91 D CA 0.794 54.779 54.000 -0.026 0.000 0.851 91 D CB 0.121 40.900 40.800 -0.035 0.000 0.943 91 D HN 0.245 nan 8.370 nan 0.000 0.488 92 S N 0.738 116.318 115.700 -0.200 0.000 2.338 92 S HA -0.108 4.360 4.470 -0.003 0.000 0.218 92 S C 1.885 176.297 174.600 -0.312 0.000 1.032 92 S CA 0.308 58.219 58.200 -0.481 0.000 0.999 92 S CB -0.312 62.196 63.200 -1.153 0.000 0.905 92 S HN 0.157 nan 8.310 nan 0.000 0.439 93 L N 2.059 123.221 121.223 -0.102 0.000 2.081 93 L HA -0.107 4.231 4.340 -0.003 0.000 0.212 93 L C 2.033 179.032 176.870 0.216 0.000 1.080 93 L CA 1.580 56.574 54.840 0.257 0.000 0.754 93 L CB -0.600 41.657 42.059 0.330 0.000 0.893 93 L HN 0.144 nan 8.230 nan 0.000 0.433 94 V N 0.550 120.534 119.914 0.118 0.000 2.283 94 V HA -0.282 3.836 4.120 -0.003 0.000 0.243 94 V C 2.547 178.715 176.094 0.123 0.000 1.039 94 V CA 2.134 64.500 62.300 0.111 0.000 1.016 94 V CB -0.945 30.920 31.823 0.070 0.000 0.650 94 V HN 0.674 nan 8.190 nan 0.000 0.449 95 K N -0.089 120.383 120.400 0.120 0.000 2.362 95 K HA -0.188 4.130 4.320 -0.003 0.000 0.200 95 K C 2.092 178.785 176.600 0.154 0.000 1.046 95 K CA 1.701 58.084 56.287 0.161 0.000 0.952 95 K CB -0.454 32.173 32.500 0.211 0.000 0.753 95 K HN 0.410 nan 8.250 nan 0.000 0.466 96 F N 3.230 123.113 119.950 -0.111 0.000 2.098 96 F HA -0.001 4.524 4.527 -0.003 0.000 0.294 96 F C 1.940 177.675 175.800 -0.107 0.000 1.107 96 F CA 1.142 58.908 58.000 -0.389 0.000 1.234 96 F CB -0.134 38.760 39.000 -0.177 0.000 1.002 96 F HN 0.023 nan 8.300 nan 0.000 0.472 97 I N -1.610 119.009 120.570 0.081 0.000 2.676 97 I HA -0.053 4.116 4.170 -0.003 0.000 0.259 97 I C 1.951 178.097 176.117 0.048 0.000 1.194 97 I CA 1.344 62.667 61.300 0.038 0.000 1.473 97 I CB -0.779 37.338 38.000 0.195 0.000 1.096 97 I HN 0.175 nan 8.210 nan 0.000 0.443 98 E N 1.598 121.823 120.200 0.042 0.000 2.150 98 E HA -0.245 4.103 4.350 -0.003 0.000 0.193 98 E C 2.032 178.624 176.600 -0.013 0.000 0.985 98 E CA 1.203 57.624 56.400 0.034 0.000 0.814 98 E CB 0.076 29.809 29.700 0.055 0.000 0.752 98 E HN 0.607 nan 8.360 nan 0.000 0.466 99 E N 0.003 120.175 120.200 -0.048 0.000 2.046 99 E HA -0.094 4.255 4.350 -0.003 0.000 0.190 99 E C 1.772 178.303 176.600 -0.115 0.000 0.982 99 E CA 1.015 57.381 56.400 -0.057 0.000 0.800 99 E CB -0.153 29.529 29.700 -0.031 0.000 0.756 99 E HN 0.287 nan 8.360 nan 0.000 0.449 100 L N -0.918 120.191 121.223 -0.191 0.000 2.353 100 L HA 0.037 4.376 4.340 -0.003 0.000 0.220 100 L C 1.414 178.205 176.870 -0.131 0.000 1.133 100 L CA 0.820 55.580 54.840 -0.133 0.000 0.798 100 L CB -0.277 41.717 42.059 -0.108 0.000 0.922 100 L HN 0.484 nan 8.230 nan 0.000 0.445 101 G N -2.080 106.626 108.800 -0.157 0.000 2.141 101 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.164 101 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.164 101 G C -0.288 174.319 174.900 -0.487 0.000 1.009 101 G CA -0.664 44.246 45.100 -0.317 0.000 0.677 101 G HN 0.219 nan 8.290 nan 0.000 0.508 102 Y N -0.226 120.065 120.300 -0.014 0.000 2.662 102 Y HA 0.712 5.260 4.550 -0.003 0.000 0.335 102 Y C 0.472 176.382 175.900 0.017 0.000 1.066 102 Y CA -1.246 56.861 58.100 0.012 0.000 1.116 102 Y CB 1.173 39.650 38.460 0.029 0.000 1.308 102 Y HN 0.062 nan 8.280 nan 0.000 0.502 103 N N 0.303 119.128 118.700 0.209 0.000 2.502 103 N HA 0.252 4.990 4.740 -0.003 0.000 0.280 103 N C 0.446 176.024 175.510 0.113 0.000 1.223 103 N CA -0.613 52.508 53.050 0.118 0.000 0.966 103 N CB 1.310 39.841 38.487 0.073 0.000 1.203 103 N HN 0.726 nan 8.380 nan 0.000 0.565 104 L N 0.675 121.946 121.223 0.079 0.000 2.313 104 L HA 0.006 4.344 4.340 -0.003 0.000 0.214 104 L C 1.687 178.601 176.870 0.073 0.000 1.119 104 L CA 1.168 56.053 54.840 0.076 0.000 0.809 104 L CB 0.021 42.117 42.059 0.063 0.000 0.933 104 L HN 0.559 nan 8.230 nan 0.000 0.449 105 E N -1.201 119.020 120.200 0.035 0.000 2.479 105 E HA 0.008 4.356 4.350 -0.003 0.000 0.193 105 E C -0.326 176.232 176.600 -0.069 0.000 1.049 105 E CA -0.251 56.126 56.400 -0.038 0.000 0.870 105 E CB -0.487 29.128 29.700 -0.141 0.000 0.944 105 E HN 0.356 nan 8.360 nan 0.000 0.492 106 D N 1.259 121.675 120.400 0.026 0.000 2.443 106 D HA -0.000 4.638 4.640 -0.003 0.000 0.239 106 D C 1.096 177.418 176.300 0.036 0.000 1.136 106 D CA -0.155 53.878 54.000 0.056 0.000 0.879 106 D CB 1.060 41.957 40.800 0.162 0.000 1.195 106 D HN -0.031 nan 8.370 nan 0.000 0.443 107 L N 2.445 123.664 121.223 -0.007 0.000 2.131 107 L HA -0.134 4.204 4.340 -0.003 0.000 0.210 107 L C 2.279 179.133 176.870 -0.026 0.000 1.092 107 L CA 1.459 56.252 54.840 -0.079 0.000 0.759 107 L CB -0.766 41.153 42.059 -0.235 0.000 0.903 107 L HN 0.580 nan 8.230 nan 0.000 0.435 108 A N -1.503 121.302 122.820 -0.025 0.000 1.978 108 A HA -0.217 4.102 4.320 -0.003 0.000 0.220 108 A C 2.327 179.842 177.584 -0.116 0.000 1.170 108 A CA 2.212 54.171 52.037 -0.130 0.000 0.636 108 A CB -0.899 17.825 19.000 -0.459 0.000 0.810 108 A HN 0.447 nan 8.150 nan 0.000 0.448 109 T N 0.557 115.081 114.554 -0.051 0.000 2.821 109 T HA -0.072 4.277 4.350 -0.003 0.000 0.267 109 T C 1.780 176.503 174.700 0.038 0.000 1.046 109 T CA 1.348 63.452 62.100 0.007 0.000 1.139 109 T CB -0.367 68.532 68.868 0.051 0.000 0.871 109 T HN 0.404 nan 8.240 nan 0.000 0.454 110 L N 0.593 121.861 121.223 0.075 0.000 2.046 110 L HA -0.141 4.197 4.340 -0.003 0.000 0.208 110 L C 2.936 179.845 176.870 0.064 0.000 1.077 110 L CA 1.063 55.984 54.840 0.134 0.000 0.747 110 L CB -0.920 41.233 42.059 0.156 0.000 0.896 110 L HN 0.392 nan 8.230 nan 0.000 0.432 111 C N -0.386 118.938 119.300 0.040 0.000 2.413 111 C HA -0.194 4.264 4.460 -0.003 0.000 0.276 111 C C 2.727 177.771 174.990 0.091 0.000 1.236 111 C CA 0.575 59.645 59.018 0.086 0.000 1.735 111 C CB -0.890 26.953 27.740 0.173 0.000 2.031 111 C HN 0.484 nan 8.230 nan 0.000 0.474 112 L N 2.125 123.389 121.223 0.068 0.000 1.994 112 L HA -0.020 4.319 4.340 -0.003 0.000 0.208 112 L C 2.630 179.535 176.870 0.058 0.000 1.071 112 L CA 2.402 57.294 54.840 0.087 0.000 0.745 112 L CB -1.173 40.976 42.059 0.151 0.000 0.892 112 L HN 0.266 nan 8.230 nan 0.000 0.431 113 A N -1.336 121.498 122.820 0.024 0.000 1.917 113 A HA -0.327 3.991 4.320 -0.003 0.000 0.219 113 A C 2.452 180.129 177.584 0.156 0.000 1.182 113 A CA 1.999 54.041 52.037 0.009 0.000 0.633 113 A CB -1.214 17.766 19.000 -0.034 0.000 0.819 113 A HN 0.781 nan 8.150 nan 0.000 0.448 114 H N -0.960 117.979 119.070 -0.219 0.000 2.428 114 H HA -0.054 4.500 4.556 -0.003 0.000 0.296 114 H C 1.963 177.155 175.328 -0.226 0.000 1.062 114 H CA 1.612 57.325 56.048 -0.560 0.000 1.350 114 H CB -0.008 29.134 29.762 -1.033 0.000 1.403 114 H HN 0.382 nan 8.280 nan 0.000 0.533 115 L N 0.915 122.024 121.223 -0.190 0.000 2.072 115 L HA -0.082 4.256 4.340 -0.003 0.000 0.205 115 L C 2.398 179.094 176.870 -0.289 0.000 1.079 115 L CA 1.169 55.858 54.840 -0.252 0.000 0.752 115 L CB -0.761 41.175 42.059 -0.205 0.000 0.906 115 L HN 0.226 nan 8.230 nan 0.000 0.436 116 L N -0.552 120.560 121.223 -0.184 0.000 2.083 116 L HA 0.005 4.343 4.340 -0.003 0.000 0.209 116 L C 1.645 178.432 176.870 -0.137 0.000 1.083 116 L CA 1.181 55.918 54.840 -0.172 0.000 0.752 116 L CB -0.535 41.565 42.059 0.069 0.000 0.899 116 L HN 0.616 nan 8.230 nan 0.000 0.433 117 G N -2.929 105.846 108.800 -0.042 0.000 2.183 117 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.168 117 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.168 117 G C -0.102 174.828 174.900 0.051 0.000 1.008 117 G CA -0.746 44.322 45.100 -0.054 0.000 0.677 117 G HN 0.076 nan 8.290 nan 0.000 0.498 118 Y N 1.147 121.484 120.300 0.061 0.000 2.805 118 Y HA 0.266 4.814 4.550 -0.004 0.000 0.337 118 Y C 1.872 177.859 175.900 0.144 0.000 1.252 118 Y CA 1.381 59.551 58.100 0.117 0.000 1.515 118 Y CB 0.706 39.267 38.460 0.169 0.000 1.305 118 Y HN 0.108 nan 8.280 nan 0.000 0.600 119 K N 1.529 122.049 120.400 0.200 0.000 2.325 119 K HA 0.142 4.460 4.320 -0.003 0.000 0.203 119 K C -0.274 176.341 176.600 0.025 0.000 1.128 119 K CA 0.459 56.798 56.287 0.085 0.000 0.931 119 K CB 0.452 32.971 32.500 0.032 0.000 1.125 119 K HN 0.374 nan 8.250 nan 0.000 0.487 120 K N 0.715 121.161 120.400 0.078 0.000 2.422 120 K HA 0.187 4.505 4.320 -0.003 0.000 0.251 120 K C 0.123 176.811 176.600 0.145 0.000 0.933 120 K CA -0.407 55.898 56.287 0.030 0.000 0.798 120 K CB 2.010 34.505 32.500 -0.008 0.000 1.238 120 K HN -0.193 nan 8.250 nan 0.000 0.428 121 L N 2.219 123.482 121.223 0.066 0.000 1.997 121 L HA -0.220 4.118 4.340 -0.003 0.000 0.216 121 L C 1.523 178.500 176.870 0.178 0.000 1.074 121 L CA 1.992 56.885 54.840 0.089 0.000 0.763 121 L CB -0.204 41.852 42.059 -0.005 0.000 0.890 121 L HN 0.789 nan 8.230 nan 0.000 0.434 122 E N -0.108 120.159 120.200 0.111 0.000 2.502 122 E HA -0.094 4.254 4.350 -0.003 0.000 0.194 122 E C 0.555 177.230 176.600 0.124 0.000 1.062 122 E CA -0.100 56.368 56.400 0.113 0.000 0.867 122 E CB -0.547 29.185 29.700 0.053 0.000 0.888 122 E HN 0.632 nan 8.360 nan 0.000 0.510 123 E N 2.529 122.812 120.200 0.139 0.000 2.338 123 E HA 0.154 4.502 4.350 -0.003 0.000 0.272 123 E C -2.210 174.445 176.600 0.092 0.000 1.029 123 E CA -2.311 54.141 56.400 0.086 0.000 0.872 123 E CB 0.684 30.414 29.700 0.049 0.000 1.015 123 E HN -0.205 nan 8.360 nan 0.000 0.417 124 P HA -0.094 nan 4.420 nan 0.000 0.266 124 P C -0.846 176.451 177.300 -0.005 0.000 1.186 124 P CA -0.002 63.145 63.100 0.077 0.000 0.767 124 P CB 0.269 32.007 31.700 0.064 0.000 0.820 125 L N 3.620 124.880 121.223 0.060 0.000 2.272 125 L HA 0.315 4.653 4.340 -0.003 0.000 0.289 125 L C -0.071 176.825 176.870 0.044 0.000 1.032 125 L CA -0.367 54.420 54.840 -0.088 0.000 0.810 125 L CB 0.399 42.394 42.059 -0.108 0.000 1.205 125 L HN 0.200 nan 8.230 nan 0.000 0.422 126 K N 4.091 124.463 120.400 -0.047 0.000 2.295 126 K HA 0.163 4.481 4.320 -0.003 0.000 0.270 126 K C 0.887 177.408 176.600 -0.131 0.000 1.011 126 K CA -0.318 55.950 56.287 -0.032 0.000 0.953 126 K CB 1.018 33.480 32.500 -0.064 0.000 0.956 126 K HN 0.594 nan 8.250 nan 0.000 0.477 127 R N 1.656 122.033 120.500 -0.205 0.000 2.096 127 R HA -0.199 4.139 4.340 -0.003 0.000 0.235 127 R C 1.470 177.485 176.300 -0.475 0.000 1.127 127 R CA 1.710 57.399 56.100 -0.686 0.000 0.968 127 R CB 0.091 30.099 30.300 -0.486 0.000 0.861 127 R HN 0.578 nan 8.270 nan 0.000 0.440 128 E N 0.558 120.603 120.200 -0.258 0.000 2.338 128 E HA -0.132 4.217 4.350 -0.003 0.000 0.197 128 E C 0.835 177.309 176.600 -0.211 0.000 1.007 128 E CA 1.255 57.534 56.400 -0.202 0.000 0.849 128 E CB 0.044 29.683 29.700 -0.102 0.000 0.774 128 E HN 0.359 nan 8.360 nan 0.000 0.506 129 D N -1.200 119.078 120.400 -0.204 0.000 2.277 129 D HA -0.050 4.588 4.640 -0.003 0.000 0.209 129 D C 1.454 177.612 176.300 -0.237 0.000 0.970 129 D CA 0.188 54.068 54.000 -0.200 0.000 0.874 129 D CB -0.220 40.471 40.800 -0.181 0.000 0.982 129 D HN 0.214 nan 8.370 nan 0.000 0.504 130 F N 1.945 121.664 119.950 -0.385 0.000 2.084 130 F HA -0.091 4.434 4.527 -0.003 0.000 0.296 130 F C 2.105 177.773 175.800 -0.221 0.000 1.111 130 F CA 1.165 58.970 58.000 -0.326 0.000 1.224 130 F CB -0.298 38.461 39.000 -0.401 0.000 0.991 130 F HN -0.189 nan 8.300 nan 0.000 0.471 131 L N 0.049 121.117 121.223 -0.258 0.000 1.955 131 L HA -0.273 4.065 4.340 -0.003 0.000 0.213 131 L C 2.846 179.435 176.870 -0.468 0.000 1.072 131 L CA 1.820 56.375 54.840 -0.475 0.000 0.755 131 L CB -1.371 40.066 42.059 -1.038 0.000 0.888 131 L HN 0.320 nan 8.230 nan 0.000 0.432 132 S N -1.284 114.131 115.700 -0.474 0.000 2.392 132 S HA -0.252 4.216 4.470 -0.003 0.000 0.232 132 S C 1.917 176.476 174.600 -0.069 0.000 1.041 132 S CA 1.993 60.127 58.200 -0.109 0.000 1.026 132 S CB -1.074 62.097 63.200 -0.047 0.000 0.845 132 S HN 0.409 nan 8.310 nan 0.000 0.465 133 T N 0.937 115.337 114.554 -0.256 0.000 2.622 133 T HA -0.101 4.247 4.350 -0.003 0.000 0.266 133 T C 1.312 175.800 174.700 -0.354 0.000 1.047 133 T CA 1.744 63.608 62.100 -0.392 0.000 1.159 133 T CB -0.619 67.839 68.868 -0.684 0.000 0.863 133 T HN 0.697 nan 8.240 nan 0.000 0.422 134 W N 0.159 121.325 121.300 -0.225 0.000 2.402 134 W HA 0.099 4.757 4.660 -0.003 0.000 0.286 134 W C 2.008 178.524 176.519 -0.006 0.000 1.221 134 W CA -0.288 56.961 57.345 -0.159 0.000 1.257 134 W CB -0.443 28.851 29.460 -0.278 0.000 1.120 134 W HN 0.180 nan 8.180 nan 0.000 0.551 135 F N 0.355 120.377 119.950 0.120 0.000 2.325 135 F HA -0.155 4.370 4.527 -0.003 0.000 0.299 135 F C 2.323 178.184 175.800 0.101 0.000 1.090 135 F CA 1.358 59.448 58.000 0.150 0.000 1.392 135 F CB -0.222 38.936 39.000 0.263 0.000 1.053 135 F HN -0.145 nan 8.300 nan 0.000 0.521 136 M N -0.182 119.522 119.600 0.175 0.000 2.419 136 M HA -0.041 4.437 4.480 -0.003 0.000 0.264 136 M C 1.520 177.806 176.300 -0.024 0.000 1.082 136 M CA 1.458 56.789 55.300 0.052 0.000 1.119 136 M CB -0.371 32.255 32.600 0.043 0.000 1.398 136 M HN 0.011 nan 8.290 nan 0.000 0.453 137 Q N -0.614 119.189 119.800 0.004 0.000 2.408 137 Q HA 0.311 4.649 4.340 -0.003 0.000 0.205 137 Q C 1.405 177.424 176.000 0.031 0.000 0.919 137 Q CA 0.953 56.773 55.803 0.027 0.000 0.932 137 Q CB 0.414 29.209 28.738 0.095 0.000 1.058 137 Q HN 0.717 nan 8.270 nan 0.000 0.517 138 G N 0.264 109.052 108.800 -0.020 0.000 2.213 138 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.236 138 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.236 138 G C 0.339 175.245 174.900 0.009 0.000 0.991 138 G CA 0.067 45.132 45.100 -0.058 0.000 0.629 138 G HN 0.348 nan 8.290 nan 0.000 0.517 139 C N 1.631 120.996 119.300 0.109 0.000 2.536 139 C HA 0.728 5.187 4.460 -0.003 0.000 0.396 139 C C 1.592 176.633 174.990 0.084 0.000 1.279 139 C CA 0.528 59.599 59.018 0.088 0.000 2.148 139 C CB 1.199 28.996 27.740 0.095 0.000 2.584 139 C HN 1.055 nan 8.230 nan 0.000 0.579 140 S N -0.828 114.892 115.700 0.033 0.000 2.800 140 S HA 0.155 4.623 4.470 -0.003 0.000 0.266 140 S C 0.033 174.655 174.600 0.037 0.000 1.029 140 S CA -0.007 58.237 58.200 0.073 0.000 1.302 140 S CB -0.141 63.139 63.200 0.133 0.000 1.212 140 S HN 0.898 nan 8.310 nan 0.000 0.683 141 T N -0.698 113.846 114.554 -0.016 0.000 2.916 141 T HA 0.684 5.032 4.350 -0.003 0.000 0.292 141 T C 0.703 175.371 174.700 -0.052 0.000 1.055 141 T CA -0.701 61.396 62.100 -0.005 0.000 1.009 141 T CB 1.400 70.272 68.868 0.007 0.000 1.118 141 T HN -0.042 nan 8.240 nan 0.000 0.497 142 I N 1.457 122.022 120.570 -0.008 0.000 2.423 142 I HA -0.124 4.044 4.170 -0.003 0.000 0.254 142 I C 2.288 178.358 176.117 -0.079 0.000 1.151 142 I CA 1.619 62.902 61.300 -0.029 0.000 1.421 142 I CB -0.415 37.600 38.000 0.024 0.000 1.079 142 I HN 0.771 nan 8.210 nan 0.000 0.431 143 S N 0.070 115.740 115.700 -0.050 0.000 2.406 143 S HA -0.120 4.348 4.470 -0.003 0.000 0.228 143 S C 1.592 176.166 174.600 -0.044 0.000 1.020 143 S CA 1.096 59.270 58.200 -0.043 0.000 0.965 143 S CB -0.327 62.860 63.200 -0.021 0.000 0.798 143 S HN 0.501 nan 8.310 nan 0.000 0.488 144 D N 1.658 122.025 120.400 -0.055 0.000 2.144 144 D HA 0.004 4.642 4.640 -0.003 0.000 0.200 144 D C 1.851 178.112 176.300 -0.065 0.000 0.978 144 D CA 0.981 54.955 54.000 -0.043 0.000 0.833 144 D CB -0.227 40.549 40.800 -0.040 0.000 0.961 144 D HN 0.385 nan 8.370 nan 0.000 0.470 145 M N 0.045 119.527 119.600 -0.197 0.000 2.099 145 M HA -0.142 4.336 4.480 -0.003 0.000 0.262 145 M C 2.282 178.556 176.300 -0.043 0.000 1.067 145 M CA 1.121 56.244 55.300 -0.296 0.000 1.124 145 M CB -0.351 31.872 32.600 -0.629 0.000 1.353 145 M HN -0.052 nan 8.290 nan 0.000 0.410 146 Q N 0.893 120.655 119.800 -0.064 0.000 2.248 146 Q HA -0.219 4.119 4.340 -0.003 0.000 0.208 146 Q C 1.624 177.667 176.000 0.071 0.000 0.984 146 Q CA 1.538 57.347 55.803 0.011 0.000 0.875 146 Q CB 0.066 28.791 28.738 -0.021 0.000 0.910 146 Q HN 0.581 nan 8.270 nan 0.000 0.433 147 E N -0.534 119.696 120.200 0.050 0.000 2.046 147 E HA -0.165 4.183 4.350 -0.003 0.000 0.190 147 E C 2.190 178.848 176.600 0.097 0.000 0.982 147 E CA 0.906 57.345 56.400 0.065 0.000 0.800 147 E CB -0.209 29.517 29.700 0.043 0.000 0.756 147 E HN 0.416 nan 8.360 nan 0.000 0.449 148 C N 0.722 120.100 119.300 0.131 0.000 2.398 148 C HA -0.199 4.259 4.460 -0.003 0.000 0.276 148 C C 2.589 177.677 174.990 0.164 0.000 1.222 148 C CA 0.891 60.019 59.018 0.183 0.000 1.746 148 C CB -0.939 27.022 27.740 0.368 0.000 2.039 148 C HN 0.333 nan 8.230 nan 0.000 0.470 149 I N 0.993 121.670 120.570 0.179 0.000 2.099 149 I HA -0.220 3.948 4.170 -0.003 0.000 0.239 149 I C 2.599 178.768 176.117 0.086 0.000 1.066 149 I CA 2.194 63.558 61.300 0.107 0.000 1.324 149 I CB -0.675 37.352 38.000 0.045 0.000 1.037 149 I HN 0.360 nan 8.210 nan 0.000 0.401 150 K N 0.309 120.793 120.400 0.140 0.000 2.059 150 K HA -0.275 4.044 4.320 -0.003 0.000 0.212 150 K C 2.153 178.820 176.600 0.111 0.000 1.050 150 K CA 2.461 58.842 56.287 0.158 0.000 0.927 150 K CB -0.367 32.219 32.500 0.143 0.000 0.714 150 K HN 0.302 nan 8.250 nan 0.000 0.447 151 T N 1.955 116.560 114.554 0.084 0.000 2.635 151 T HA -0.175 4.174 4.350 -0.003 0.000 0.267 151 T C 1.824 176.548 174.700 0.039 0.000 1.040 151 T CA 1.843 63.975 62.100 0.053 0.000 1.156 151 T CB -0.200 68.690 68.868 0.037 0.000 0.863 151 T HN 0.217 nan 8.240 nan 0.000 0.430 152 L N 0.707 121.955 121.223 0.042 0.000 2.131 152 L HA -0.103 4.235 4.340 -0.003 0.000 0.210 152 L C 2.517 179.477 176.870 0.151 0.000 1.092 152 L CA 1.143 56.001 54.840 0.031 0.000 0.759 152 L CB -0.494 41.621 42.059 0.094 0.000 0.903 152 L HN 0.243 nan 8.230 nan 0.000 0.435 153 D N -0.099 120.393 120.400 0.153 0.000 2.097 153 D HA -0.142 4.496 4.640 -0.003 0.000 0.197 153 D C 2.161 178.638 176.300 0.294 0.000 0.984 153 D CA 1.059 55.191 54.000 0.222 0.000 0.826 153 D CB 0.129 41.046 40.800 0.195 0.000 0.973 153 D HN 0.010 nan 8.370 nan 0.000 0.460 154 V N 0.646 120.681 119.914 0.203 0.000 2.255 154 V HA -0.239 3.879 4.120 -0.003 0.000 0.247 154 V C 2.587 178.796 176.094 0.193 0.000 1.051 154 V CA 2.002 64.407 62.300 0.176 0.000 1.018 154 V CB -0.607 31.269 31.823 0.087 0.000 0.641 154 V HN 0.248 nan 8.190 nan 0.000 0.445 155 K N -0.364 120.106 120.400 0.118 0.000 2.074 155 K HA -0.258 4.060 4.320 -0.003 0.000 0.209 155 K C 2.146 178.913 176.600 0.278 0.000 1.048 155 K CA 1.935 58.266 56.287 0.073 0.000 0.926 155 K CB -0.334 32.043 32.500 -0.204 0.000 0.713 155 K HN 0.334 nan 8.250 nan 0.000 0.444 156 L N 0.615 122.102 121.223 0.440 0.000 2.127 156 L HA -0.198 4.140 4.340 -0.003 0.000 0.211 156 L C 1.718 178.905 176.870 0.528 0.000 1.089 156 L CA 1.883 57.084 54.840 0.601 0.000 0.757 156 L CB -0.343 42.026 42.059 0.516 0.000 0.899 156 L HN 0.294 nan 8.230 nan 0.000 0.434 157 H N -1.301 117.989 119.070 0.365 0.000 2.546 157 H HA -0.049 4.505 4.556 -0.003 0.000 0.277 157 H C 1.745 177.128 175.328 0.091 0.000 1.004 157 H CA 1.355 57.495 56.048 0.154 0.000 1.231 157 H CB 0.368 30.076 29.762 -0.089 0.000 1.382 157 H HN 0.653 nan 8.280 nan 0.000 0.580 158 E N -1.238 119.095 120.200 0.221 0.000 2.571 158 E HA -0.005 4.343 4.350 -0.003 0.000 0.204 158 E C 0.047 176.722 176.600 0.126 0.000 0.851 158 E CA -0.154 56.322 56.400 0.128 0.000 1.358 158 E CB 0.062 29.817 29.700 0.091 0.000 1.327 158 E HN 0.048 nan 8.360 nan 0.000 0.665 159 D N 1.577 122.081 120.400 0.172 0.000 2.358 159 D HA 0.016 4.654 4.640 -0.003 0.000 0.258 159 D C 0.638 177.090 176.300 0.253 0.000 1.223 159 D CA -0.138 53.971 54.000 0.182 0.000 0.886 159 D CB 1.618 42.520 40.800 0.170 0.000 1.120 159 D HN 0.166 nan 8.370 nan 0.000 0.482 160 L N 4.374 125.707 121.223 0.183 0.000 2.179 160 L HA -0.105 4.233 4.340 -0.003 0.000 0.208 160 L C 1.973 178.994 176.870 0.251 0.000 1.096 160 L CA 1.488 56.451 54.840 0.206 0.000 0.779 160 L CB -0.186 41.944 42.059 0.118 0.000 0.922 160 L HN 0.388 nan 8.230 nan 0.000 0.443 161 Q N -1.658 118.268 119.800 0.209 0.000 2.050 161 Q HA -0.251 4.088 4.340 -0.003 0.000 0.202 161 Q C 1.992 178.132 176.000 0.233 0.000 0.980 161 Q CA 2.311 58.229 55.803 0.191 0.000 0.840 161 Q CB -0.672 28.161 28.738 0.157 0.000 0.898 161 Q HN 0.599 nan 8.270 nan 0.000 0.424 162 Y N 0.010 120.396 120.300 0.143 0.000 2.089 162 Y HA -0.274 4.274 4.550 -0.003 0.000 0.282 162 Y C 1.952 177.956 175.900 0.174 0.000 1.139 162 Y CA 1.386 59.563 58.100 0.128 0.000 1.123 162 Y CB -0.682 37.857 38.460 0.131 0.000 0.980 162 Y HN 0.155 nan 8.280 nan 0.000 0.493 163 F N 0.903 120.929 119.950 0.127 0.000 2.063 163 F HA -0.392 4.133 4.527 -0.003 0.000 0.297 163 F C 2.335 178.156 175.800 0.034 0.000 1.099 163 F CA 2.809 60.846 58.000 0.061 0.000 1.220 163 F CB -1.069 37.999 39.000 0.113 0.000 0.972 163 F HN 0.093 nan 8.300 nan 0.000 0.487 164 T N 0.329 114.978 114.554 0.160 0.000 2.635 164 T HA -0.299 4.049 4.350 -0.003 0.000 0.267 164 T C 1.872 176.580 174.700 0.013 0.000 1.040 164 T CA 1.848 63.998 62.100 0.084 0.000 1.156 164 T CB -0.535 68.420 68.868 0.144 0.000 0.863 164 T HN 0.422 nan 8.240 nan 0.000 0.430 165 Q N 0.063 119.837 119.800 -0.044 0.000 2.047 165 Q HA -0.180 4.159 4.340 -0.003 0.000 0.211 165 Q C 2.363 178.235 176.000 -0.213 0.000 1.005 165 Q CA 1.829 57.552 55.803 -0.133 0.000 0.866 165 Q CB -0.500 28.091 28.738 -0.245 0.000 0.938 165 Q HN 0.493 nan 8.270 nan 0.000 0.414 166 I N -0.786 119.559 120.570 -0.375 0.000 2.394 166 I HA -0.240 3.928 4.170 -0.003 0.000 0.251 166 I C 2.109 178.240 176.117 0.023 0.000 1.136 166 I CA 1.032 62.196 61.300 -0.227 0.000 1.425 166 I CB -0.521 37.291 38.000 -0.312 0.000 1.079 166 I HN 0.210 nan 8.210 nan 0.000 0.425 167 Y N 1.690 121.829 120.300 -0.270 0.000 2.145 167 Y HA -0.254 4.295 4.550 -0.003 0.000 0.286 167 Y C 2.254 178.163 175.900 0.015 0.000 1.145 167 Y CA 1.923 59.727 58.100 -0.493 0.000 1.148 167 Y CB -0.612 37.397 38.460 -0.752 0.000 0.981 167 Y HN 0.222 nan 8.280 nan 0.000 0.507 168 N N -1.477 117.247 118.700 0.041 0.000 2.142 168 N HA -0.235 4.503 4.740 -0.003 0.000 0.186 168 N C 1.653 177.206 175.510 0.072 0.000 1.023 168 N CA 1.060 54.162 53.050 0.087 0.000 0.852 168 N CB -0.474 38.084 38.487 0.118 0.000 0.998 168 N HN 0.401 nan 8.380 nan 0.000 0.424 169 Y N 2.075 122.337 120.300 -0.063 0.000 2.070 169 Y HA -0.217 4.332 4.550 -0.002 0.000 0.280 169 Y C 2.407 178.251 175.900 -0.094 0.000 1.148 169 Y CA 1.603 59.667 58.100 -0.060 0.000 1.125 169 Y CB -0.655 37.732 38.460 -0.121 0.000 0.975 169 Y HN 0.027 nan 8.280 nan 0.000 0.492 170 A N 0.168 122.938 122.820 -0.085 0.000 2.009 170 A HA -0.309 4.010 4.320 -0.003 0.000 0.222 170 A C 2.179 179.414 177.584 -0.581 0.000 1.175 170 A CA 1.941 53.799 52.037 -0.298 0.000 0.651 170 A CB -1.726 17.221 19.000 -0.089 0.000 0.815 170 A HN 0.691 nan 8.150 nan 0.000 0.459 171 F N 1.279 120.770 119.950 -0.764 0.000 2.046 171 F HA -0.228 4.298 4.527 -0.003 0.000 0.297 171 F C 2.131 177.540 175.800 -0.651 0.000 1.123 171 F CA 2.258 59.671 58.000 -0.978 0.000 1.199 171 F CB -0.579 37.852 39.000 -0.949 0.000 0.972 171 F HN 0.348 nan 8.300 nan 0.000 0.474 172 N N 0.055 118.467 118.700 -0.480 0.000 2.289 172 N HA -0.185 4.553 4.740 -0.003 0.000 0.184 172 N C 1.707 176.923 175.510 -0.490 0.000 1.016 172 N CA 0.960 53.733 53.050 -0.463 0.000 0.872 172 N CB -0.146 38.172 38.487 -0.281 0.000 0.973 172 N HN 0.239 nan 8.380 nan 0.000 0.433 173 L N 1.044 121.936 121.223 -0.552 0.000 2.056 173 L HA -0.056 4.282 4.340 -0.003 0.000 0.207 173 L C 2.028 178.656 176.870 -0.403 0.000 1.078 173 L CA 1.224 55.810 54.840 -0.423 0.000 0.749 173 L CB -0.299 41.516 42.059 -0.406 0.000 0.901 173 L HN 0.148 nan 8.230 nan 0.000 0.433 174 I N -1.231 119.009 120.570 -0.550 0.000 2.546 174 I HA -0.150 4.018 4.170 -0.003 0.000 0.255 174 I C 0.822 176.643 176.117 -0.493 0.000 1.163 174 I CA -0.085 60.917 61.300 -0.496 0.000 1.457 174 I CB -0.189 37.439 38.000 -0.620 0.000 1.092 174 I HN 0.042 nan 8.210 nan 0.000 0.434 175 L N 2.487 123.327 121.223 -0.638 0.000 2.597 175 L HA 0.052 4.391 4.340 -0.003 0.000 0.271 175 L C 0.079 176.751 176.870 -0.331 0.000 1.157 175 L CA 0.291 54.791 54.840 -0.566 0.000 0.928 175 L CB -0.359 41.291 42.059 -0.682 0.000 1.216 175 L HN 0.027 nan 8.230 nan 0.000 0.481 176 D N 7.107 127.355 120.400 -0.254 0.000 2.525 176 D HA 0.014 4.652 4.640 -0.003 0.000 0.235 176 D C -1.413 174.802 176.300 -0.142 0.000 1.137 176 D CA -0.645 53.256 54.000 -0.165 0.000 0.868 176 D CB 1.055 41.778 40.800 -0.129 0.000 1.180 176 D HN 0.460 nan 8.370 nan 0.000 0.465 177 P HA -0.123 nan 4.420 nan 0.000 0.225 177 P C -0.203 177.055 177.300 -0.069 0.000 1.148 177 P CA 1.115 64.164 63.100 -0.086 0.000 0.779 177 P CB 0.133 31.795 31.700 -0.063 0.000 0.780 178 N N -1.086 117.574 118.700 -0.066 0.000 2.270 178 N HA 0.103 4.841 4.740 -0.003 0.000 0.198 178 N C 0.722 176.201 175.510 -0.052 0.000 1.117 178 N CA -0.161 52.858 53.050 -0.051 0.000 0.845 178 N CB 0.226 38.688 38.487 -0.042 0.000 0.980 178 N HN 0.125 nan 8.380 nan 0.000 0.486 179 R N -0.414 120.043 120.500 -0.071 0.000 2.950 179 R HA 0.438 4.776 4.340 -0.003 0.000 0.253 179 R C 0.334 176.597 176.300 -0.062 0.000 1.168 179 R CA -0.817 55.244 56.100 -0.065 0.000 1.014 179 R CB 0.978 31.228 30.300 -0.083 0.000 1.228 179 R HN -0.143 nan 8.270 nan 0.000 0.487 180 K N 0.103 120.482 120.400 -0.035 0.000 2.474 180 K HA 0.200 4.518 4.320 -0.003 0.000 0.204 180 K C -0.651 175.980 176.600 0.052 0.000 1.220 180 K CA 0.542 56.833 56.287 0.007 0.000 0.966 180 K CB 0.783 33.301 32.500 0.029 0.000 1.049 180 K HN 0.505 nan 8.250 nan 0.000 0.554 181 D N 0.882 121.292 120.400 0.017 0.000 2.433 181 D HA 0.312 4.950 4.640 -0.003 0.000 0.236 181 D C 0.222 176.479 176.300 -0.073 0.000 1.026 181 D CA -0.585 53.456 54.000 0.068 0.000 0.884 181 D CB 2.102 42.953 40.800 0.085 0.000 1.384 181 D HN -0.006 nan 8.370 nan 0.000 0.477 182 I N -2.267 118.248 120.570 -0.092 0.000 2.783 182 I HA 0.488 4.656 4.170 -0.003 0.000 0.312 182 I C -0.439 175.621 176.117 -0.096 0.000 0.988 182 I CA -0.770 60.398 61.300 -0.219 0.000 1.182 182 I CB 1.036 38.794 38.000 -0.404 0.000 1.368 182 I HN -0.017 nan 8.210 nan 0.000 0.511 183 D N 2.539 122.871 120.400 -0.113 0.000 2.341 183 D HA 0.169 4.807 4.640 -0.003 0.000 0.245 183 D C 0.947 177.214 176.300 -0.055 0.000 1.106 183 D CA -0.122 53.839 54.000 -0.065 0.000 0.905 183 D CB 1.511 42.270 40.800 -0.067 0.000 1.202 183 D HN 0.602 nan 8.370 nan 0.000 0.426 184 T N 0.747 115.289 114.554 -0.020 0.000 2.652 184 T HA -0.188 4.160 4.350 -0.003 0.000 0.267 184 T C 1.190 175.870 174.700 -0.035 0.000 1.039 184 T CA 1.083 63.184 62.100 0.002 0.000 1.153 184 T CB -0.185 68.689 68.868 0.009 0.000 0.863 184 T HN 0.414 nan 8.240 nan 0.000 0.428 185 D N 1.279 121.651 120.400 -0.046 0.000 2.126 185 D HA -0.124 4.514 4.640 -0.003 0.000 0.190 185 D C 2.161 178.425 176.300 -0.060 0.000 1.001 185 D CA 1.250 55.214 54.000 -0.060 0.000 0.841 185 D CB -0.297 40.473 40.800 -0.050 0.000 0.949 185 D HN 0.597 nan 8.370 nan 0.000 0.446 186 E N -0.217 119.948 120.200 -0.058 0.000 2.409 186 E HA -0.011 4.337 4.350 -0.003 0.000 0.198 186 E C 1.981 178.567 176.600 -0.023 0.000 1.024 186 E CA 0.649 57.030 56.400 -0.031 0.000 0.861 186 E CB -0.034 29.633 29.700 -0.055 0.000 0.788 186 E HN 0.283 nan 8.360 nan 0.000 0.521 187 G N 1.125 109.851 108.800 -0.124 0.000 2.459 187 G HA2 -0.114 3.844 3.960 -0.003 0.000 0.213 187 G HA3 -0.114 3.844 3.960 -0.003 0.000 0.213 187 G C 1.477 176.241 174.900 -0.226 0.000 1.155 187 G CA -0.061 44.870 45.100 -0.281 0.000 0.811 187 G HN 0.033 nan 8.290 nan 0.000 0.534 188 I N 1.108 121.659 120.570 -0.031 0.000 2.286 188 I HA -0.160 4.008 4.170 -0.003 0.000 0.248 188 I C 2.681 178.839 176.117 0.069 0.000 1.115 188 I CA 1.009 62.332 61.300 0.038 0.000 1.392 188 I CB -0.693 37.012 38.000 -0.491 0.000 1.065 188 I HN 0.278 nan 8.210 nan 0.000 0.418 189 Q N -0.387 119.432 119.800 0.032 0.000 2.077 189 Q HA -0.268 4.071 4.340 -0.003 0.000 0.206 189 Q C 2.235 178.306 176.000 0.118 0.000 0.989 189 Q CA 2.069 57.894 55.803 0.036 0.000 0.853 189 Q CB -0.224 28.501 28.738 -0.021 0.000 0.907 189 Q HN 0.534 nan 8.270 nan 0.000 0.418 190 Y N -1.794 118.636 120.300 0.215 0.000 2.420 190 Y HA -0.143 4.405 4.550 -0.004 0.000 0.292 190 Y C 1.780 178.073 175.900 0.655 0.000 1.119 190 Y CA 0.452 58.776 58.100 0.372 0.000 1.229 190 Y CB 0.008 38.734 38.460 0.444 0.000 1.026 190 Y HN 0.281 nan 8.280 nan 0.000 0.554 191 W N 0.826 122.587 121.300 0.769 0.000 2.363 191 W HA -0.156 4.502 4.660 -0.003 0.000 0.296 191 W C 2.027 179.000 176.519 0.755 0.000 1.212 191 W CA 1.118 58.970 57.345 0.845 0.000 1.260 191 W CB -0.775 29.323 29.460 1.064 0.000 1.131 191 W HN 0.087 nan 8.180 nan 0.000 0.530 192 K N -0.212 120.685 120.400 0.828 0.000 2.147 192 K HA -0.144 4.175 4.320 -0.003 0.000 0.205 192 K C 2.003 178.847 176.600 0.406 0.000 1.049 192 K CA 1.119 57.758 56.287 0.587 0.000 0.936 192 K CB -0.397 32.337 32.500 0.391 0.000 0.722 192 K HN 0.145 nan 8.250 nan 0.000 0.446 193 L N -1.167 120.254 121.223 0.329 0.000 2.168 193 L HA -0.013 4.326 4.340 -0.003 0.000 0.203 193 L C 1.989 178.901 176.870 0.070 0.000 1.078 193 L CA 0.757 55.693 54.840 0.160 0.000 0.780 193 L CB -0.352 41.697 42.059 -0.017 0.000 0.939 193 L HN 0.074 nan 8.230 nan 0.000 0.451 194 F N -0.195 119.776 119.950 0.036 0.000 2.146 194 F HA -0.146 4.378 4.527 -0.003 0.000 0.298 194 F C 1.280 176.899 175.800 -0.303 0.000 1.096 194 F CA 1.215 59.043 58.000 -0.287 0.000 1.275 194 F CB -0.057 38.680 39.000 -0.439 0.000 1.008 194 F HN -0.072 nan 8.300 nan 0.000 0.480 195 F N 1.268 121.481 119.950 0.437 0.000 2.987 195 F HA 0.188 4.713 4.527 -0.003 0.000 0.302 195 F C 0.501 176.406 175.800 0.173 0.000 1.221 195 F CA -0.826 57.309 58.000 0.224 0.000 1.307 195 F CB -1.050 37.955 39.000 0.009 0.000 1.108 195 F HN -0.005 nan 8.300 nan 0.000 0.521 196 Q N 1.223 121.244 119.800 0.369 0.000 2.235 196 Q HA 0.305 4.643 4.340 -0.003 0.000 0.250 196 Q C -1.957 174.195 176.000 0.252 0.000 0.909 196 Q CA -1.990 53.995 55.803 0.302 0.000 0.910 196 Q CB 1.499 30.439 28.738 0.336 0.000 1.223 196 Q HN 0.023 nan 8.270 nan 0.000 0.432 197 P HA -0.234 nan 4.420 nan 0.000 0.218 197 P C 0.121 177.464 177.300 0.072 0.000 1.146 197 P CA 1.471 64.622 63.100 0.086 0.000 0.820 197 P CB 0.322 32.052 31.700 0.049 0.000 0.778 198 E N -1.603 118.642 120.200 0.074 0.000 2.347 198 E HA -0.047 4.301 4.350 -0.003 0.000 0.196 198 E C 0.624 177.213 176.600 -0.019 0.000 1.008 198 E CA 0.552 56.956 56.400 0.006 0.000 0.852 198 E CB -0.611 29.074 29.700 -0.026 0.000 0.783 198 E HN 0.460 nan 8.360 nan 0.000 0.505 199 Y N -0.573 119.760 120.300 0.055 0.000 2.408 199 Y HA 0.167 4.715 4.550 -0.003 0.000 0.324 199 Y C -1.210 174.564 175.900 -0.209 0.000 1.302 199 Y CA -2.349 55.684 58.100 -0.112 0.000 1.384 199 Y CB 0.191 38.523 38.460 -0.214 0.000 1.367 199 Y HN -0.161 nan 8.280 nan 0.000 0.525 200 P HA -0.176 nan 4.420 nan 0.000 0.217 200 P C -0.350 176.837 177.300 -0.188 0.000 1.151 200 P CA 1.331 64.272 63.100 -0.265 0.000 0.849 200 P CB 0.010 31.413 31.700 -0.495 0.000 0.787 201 V N 2.241 122.034 119.914 -0.202 0.000 2.352 201 V HA 0.021 4.140 4.120 -0.003 0.000 0.253 201 V C 1.002 177.102 176.094 0.011 0.000 1.083 201 V CA -0.452 61.845 62.300 -0.004 0.000 0.993 201 V CB -0.742 31.218 31.823 0.228 0.000 1.111 201 V HN 0.185 nan 8.190 nan 0.000 0.490 202 R N 5.963 126.449 120.500 -0.023 0.000 2.399 202 R HA 0.484 4.822 4.340 -0.003 0.000 0.324 202 R C -0.332 175.924 176.300 -0.073 0.000 1.030 202 R CA -0.026 56.052 56.100 -0.037 0.000 0.984 202 R CB 0.111 30.387 30.300 -0.040 0.000 0.961 202 R HN 0.785 nan 8.270 nan 0.000 0.433 203 M N -0.665 118.880 119.600 -0.091 0.000 2.682 203 M HA 0.389 4.867 4.480 -0.003 0.000 0.272 203 M C -1.454 174.757 176.300 -0.148 0.000 1.232 203 M CA -1.017 54.182 55.300 -0.169 0.000 0.849 203 M CB 2.298 34.698 32.600 -0.333 0.000 1.695 203 M HN 0.379 nan 8.290 nan 0.000 0.481 204 E N 1.541 121.638 120.200 -0.171 0.000 2.167 204 E HA 0.320 4.668 4.350 -0.003 0.000 0.284 204 E C -2.120 174.403 176.600 -0.129 0.000 1.016 204 E CA -1.691 54.636 56.400 -0.122 0.000 0.817 204 E CB 1.653 31.294 29.700 -0.099 0.000 1.080 204 E HN 0.466 nan 8.360 nan 0.000 0.397 205 P HA -0.202 nan 4.420 nan 0.000 0.218 205 P C 0.547 177.822 177.300 -0.042 0.000 1.150 205 P CA 1.150 64.222 63.100 -0.046 0.000 0.841 205 P CB 0.372 32.073 31.700 0.001 0.000 0.784 206 D N -1.362 119.016 120.400 -0.037 0.000 2.117 206 D HA -0.115 4.523 4.640 -0.003 0.000 0.198 206 D C 1.845 178.136 176.300 -0.016 0.000 0.982 206 D CA 0.811 54.803 54.000 -0.014 0.000 0.828 206 D CB -0.701 40.089 40.800 -0.016 0.000 0.967 206 D HN 0.044 nan 8.370 nan 0.000 0.464 207 L N 1.041 122.229 121.223 -0.058 0.000 2.012 207 L HA -0.110 4.228 4.340 -0.003 0.000 0.210 207 L C 2.115 178.966 176.870 -0.031 0.000 1.073 207 L CA 1.482 56.303 54.840 -0.033 0.000 0.748 207 L CB -0.957 41.033 42.059 -0.115 0.000 0.891 207 L HN 0.041 nan 8.230 nan 0.000 0.431 208 L N -0.980 120.116 121.223 -0.212 0.000 2.362 208 L HA -0.103 4.235 4.340 -0.003 0.000 0.219 208 L C 2.265 178.976 176.870 -0.265 0.000 1.134 208 L CA 1.003 55.644 54.840 -0.333 0.000 0.807 208 L CB -0.384 41.432 42.059 -0.405 0.000 0.927 208 L HN 0.311 nan 8.230 nan 0.000 0.447 209 E N -0.029 120.141 120.200 -0.051 0.000 2.076 209 E HA -0.079 4.269 4.350 -0.003 0.000 0.190 209 E C 2.236 178.929 176.600 0.154 0.000 0.979 209 E CA 1.099 57.539 56.400 0.068 0.000 0.807 209 E CB -0.211 29.545 29.700 0.093 0.000 0.761 209 E HN 0.592 nan 8.360 nan 0.000 0.454 210 A N 1.797 124.736 122.820 0.199 0.000 1.883 210 A HA -0.207 4.111 4.320 -0.003 0.000 0.217 210 A C 2.140 180.010 177.584 0.476 0.000 1.186 210 A CA 1.530 53.777 52.037 0.350 0.000 0.624 210 A CB -1.330 17.901 19.000 0.386 0.000 0.822 210 A HN 0.562 nan 8.150 nan 0.000 0.444 211 W N -0.097 121.235 121.300 0.053 0.000 2.315 211 W HA -0.276 4.383 4.660 -0.002 0.000 0.323 211 W C 1.682 178.257 176.519 0.093 0.000 1.233 211 W CA 1.980 59.127 57.345 -0.331 0.000 1.267 211 W CB -0.435 28.714 29.460 -0.517 0.000 1.160 211 W HN 0.377 nan 8.180 nan 0.000 0.474 212 F N 0.604 120.620 119.950 0.110 0.000 2.216 212 F HA -0.106 4.419 4.527 -0.002 0.000 0.300 212 F C 2.665 178.482 175.800 0.029 0.000 1.085 212 F CA 1.541 59.553 58.000 0.020 0.000 1.326 212 F CB -1.572 37.521 39.000 0.156 0.000 1.027 212 F HN -0.052 nan 8.300 nan 0.000 0.497 213 R N -0.772 119.904 120.500 0.293 0.000 2.090 213 R HA -0.131 4.207 4.340 -0.003 0.000 0.228 213 R C 2.273 178.680 176.300 0.178 0.000 1.110 213 R CA 0.845 57.069 56.100 0.207 0.000 0.973 213 R CB -0.502 29.918 30.300 0.200 0.000 0.869 213 R HN 0.236 nan 8.270 nan 0.000 0.440 214 F N 1.434 121.426 119.950 0.069 0.000 2.010 214 F HA -0.223 4.303 4.527 -0.002 0.000 0.296 214 F C 1.718 177.463 175.800 -0.093 0.000 1.146 214 F CA 1.689 59.713 58.000 0.040 0.000 1.181 214 F CB -0.661 38.411 39.000 0.120 0.000 0.965 214 F HN -0.081 nan 8.300 nan 0.000 0.480 215 L N 0.197 121.219 121.223 -0.336 0.000 2.151 215 L HA -0.290 4.048 4.340 -0.003 0.000 0.215 215 L C 2.584 179.288 176.870 -0.278 0.000 1.084 215 L CA 1.839 56.414 54.840 -0.442 0.000 0.764 215 L CB -0.753 41.106 42.059 -0.334 0.000 0.891 215 L HN 0.219 nan 8.230 nan 0.000 0.435 216 R N -0.798 119.615 120.500 -0.146 0.000 2.173 216 R HA -0.040 4.298 4.340 -0.003 0.000 0.208 216 R C 1.560 177.805 176.300 -0.091 0.000 1.035 216 R CA 0.747 56.795 56.100 -0.087 0.000 1.004 216 R CB -0.070 30.220 30.300 -0.018 0.000 0.917 216 R HN 0.323 nan 8.270 nan 0.000 0.462 217 D N 0.659 121.000 120.400 -0.098 0.000 2.289 217 D HA -0.062 4.577 4.640 -0.003 0.000 0.207 217 D C 1.022 177.250 176.300 -0.121 0.000 0.966 217 D CA 0.872 54.828 54.000 -0.073 0.000 0.868 217 D CB 0.218 41.008 40.800 -0.016 0.000 0.943 217 D HN 0.159 nan 8.370 nan 0.000 0.514 218 E N 0.144 120.201 120.200 -0.240 0.000 2.444 218 E HA 0.172 4.520 4.350 -0.003 0.000 0.191 218 E C 1.006 177.490 176.600 -0.192 0.000 1.041 218 E CA -0.061 56.190 56.400 -0.248 0.000 0.883 218 E CB 0.373 29.800 29.700 -0.456 0.000 1.024 218 E HN 0.148 nan 8.360 nan 0.000 0.470 219 G N 2.884 111.590 108.800 -0.157 0.000 2.379 219 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.297 219 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.297 219 G C 0.287 175.124 174.900 -0.105 0.000 1.004 219 G CA 0.775 45.811 45.100 -0.107 0.000 0.921 219 G HN 0.106 nan 8.290 nan 0.000 0.511 220 K N 1.003 121.310 120.400 -0.154 0.000 2.292 220 K HA 0.465 4.783 4.320 -0.003 0.000 0.290 220 K C 1.629 178.189 176.600 -0.067 0.000 1.083 220 K CA 0.402 56.623 56.287 -0.111 0.000 0.918 220 K CB 0.260 32.656 32.500 -0.174 0.000 1.089 220 K HN 0.277 nan 8.250 nan 0.000 0.473 221 T N -0.405 114.130 114.554 -0.032 0.000 3.122 221 T HA 0.084 4.432 4.350 -0.003 0.000 0.250 221 T C 0.415 175.115 174.700 0.000 0.000 1.067 221 T CA 0.081 62.169 62.100 -0.020 0.000 0.966 221 T CB -0.387 68.468 68.868 -0.022 0.000 1.002 221 T HN 0.545 nan 8.240 nan 0.000 0.542 222 T N -0.598 113.973 114.554 0.027 0.000 2.894 222 T HA 0.697 5.046 4.350 -0.003 0.000 0.309 222 T C -1.429 173.339 174.700 0.113 0.000 1.208 222 T CA -0.986 61.143 62.100 0.049 0.000 1.016 222 T CB 1.917 70.808 68.868 0.039 0.000 1.192 222 T HN 0.010 nan 8.240 nan 0.000 0.491 223 I N 2.814 123.481 120.570 0.162 0.000 2.569 223 I HA 0.568 4.736 4.170 -0.003 0.000 0.296 223 I C 0.641 176.947 176.117 0.314 0.000 1.028 223 I CA -0.463 61.008 61.300 0.285 0.000 1.082 223 I CB 2.260 40.506 38.000 0.409 0.000 1.264 223 I HN 1.096 nan 8.210 nan 0.000 0.429 224 S N 5.212 121.074 115.700 0.271 0.000 2.722 224 S HA 0.427 4.895 4.470 -0.003 0.000 0.292 224 S C 0.954 175.493 174.600 -0.101 0.000 1.135 224 S CA -0.636 57.681 58.200 0.194 0.000 1.003 224 S CB 2.267 65.546 63.200 0.131 0.000 1.067 224 S HN 0.668 nan 8.310 nan 0.000 0.546 225 K N 0.299 120.445 120.400 -0.425 0.000 2.063 225 K HA -0.220 4.099 4.320 -0.003 0.000 0.208 225 K C 1.500 177.910 176.600 -0.316 0.000 1.048 225 K CA 2.115 57.846 56.287 -0.927 0.000 0.928 225 K CB -0.509 31.677 32.500 -0.522 0.000 0.713 225 K HN 0.769 nan 8.250 nan 0.000 0.442 226 D N -0.454 119.882 120.400 -0.106 0.000 2.084 226 D HA -0.124 4.514 4.640 -0.003 0.000 0.194 226 D C 1.528 177.857 176.300 0.050 0.000 0.990 226 D CA 1.858 55.851 54.000 -0.011 0.000 0.826 226 D CB -0.191 40.622 40.800 0.021 0.000 0.971 226 D HN 0.166 nan 8.370 nan 0.000 0.453 227 T N -0.002 114.614 114.554 0.103 0.000 2.720 227 T HA -0.176 4.173 4.350 -0.003 0.000 0.268 227 T C 1.575 176.429 174.700 0.256 0.000 1.037 227 T CA 1.226 63.439 62.100 0.189 0.000 1.144 227 T CB -0.524 68.512 68.868 0.280 0.000 0.864 227 T HN 0.386 nan 8.240 nan 0.000 0.444 228 W N 2.474 123.821 121.300 0.079 0.000 2.353 228 W HA -0.121 4.538 4.660 -0.002 0.000 0.319 228 W C 2.209 178.825 176.519 0.161 0.000 1.207 228 W CA 1.159 58.603 57.345 0.164 0.000 1.291 228 W CB -0.450 28.867 29.460 -0.239 0.000 1.159 228 W HN 0.186 nan 8.180 nan 0.000 0.478 229 R N -0.420 120.178 120.500 0.163 0.000 2.081 229 R HA -0.172 4.166 4.340 -0.003 0.000 0.235 229 R C 2.230 178.625 176.300 0.158 0.000 1.131 229 R CA 1.902 58.111 56.100 0.182 0.000 0.960 229 R CB -0.610 29.761 30.300 0.117 0.000 0.856 229 R HN 0.140 nan 8.270 nan 0.000 0.436 230 M N 0.370 120.023 119.600 0.089 0.000 2.630 230 M HA -0.049 4.429 4.480 -0.003 0.000 0.254 230 M C 1.653 177.952 176.300 -0.002 0.000 1.092 230 M CA 0.731 56.076 55.300 0.075 0.000 1.087 230 M CB -0.350 32.296 32.600 0.078 0.000 1.453 230 M HN 0.135 nan 8.290 nan 0.000 0.509 231 L N 0.192 121.336 121.223 -0.132 0.000 2.554 231 L HA -0.014 4.324 4.340 -0.003 0.000 0.226 231 L C 1.722 178.283 176.870 -0.514 0.000 1.137 231 L CA 0.776 55.297 54.840 -0.532 0.000 0.863 231 L CB -0.407 41.235 42.059 -0.695 0.000 0.985 231 L HN 0.158 nan 8.230 nan 0.000 0.451 232 L N -1.292 119.812 121.223 -0.198 0.000 2.116 232 L HA 0.017 4.355 4.340 -0.003 0.000 0.200 232 L C 2.110 178.968 176.870 -0.021 0.000 1.084 232 L CA 1.501 56.228 54.840 -0.188 0.000 0.766 232 L CB -0.685 41.153 42.059 -0.369 0.000 0.930 232 L HN 0.142 nan 8.230 nan 0.000 0.453 233 L N -0.645 120.623 121.223 0.075 0.000 2.151 233 L HA -0.282 4.056 4.340 -0.003 0.000 0.215 233 L C 2.329 179.401 176.870 0.337 0.000 1.084 233 L CA 2.071 57.028 54.840 0.194 0.000 0.764 233 L CB -0.992 41.183 42.059 0.193 0.000 0.891 233 L HN 0.362 nan 8.230 nan 0.000 0.435 234 F N -0.686 119.294 119.950 0.050 0.000 2.060 234 F HA -0.212 4.314 4.527 -0.002 0.000 0.295 234 F C 2.239 177.903 175.800 -0.225 0.000 1.120 234 F CA 1.355 59.171 58.000 -0.306 0.000 1.205 234 F CB -0.412 38.104 39.000 -0.806 0.000 0.986 234 F HN -0.070 nan 8.300 nan 0.000 0.470 235 F N 1.132 120.895 119.950 -0.312 0.000 2.171 235 F HA -0.119 4.406 4.527 -0.003 0.000 0.300 235 F C 2.377 178.034 175.800 -0.237 0.000 1.090 235 F CA 1.590 59.324 58.000 -0.442 0.000 1.293 235 F CB -1.341 37.275 39.000 -0.639 0.000 1.013 235 F HN 0.017 nan 8.300 nan 0.000 0.486 236 K N 0.372 120.823 120.400 0.084 0.000 2.360 236 K HA -0.139 4.179 4.320 -0.003 0.000 0.201 236 K C 2.102 178.734 176.600 0.053 0.000 1.046 236 K CA 1.167 57.499 56.287 0.075 0.000 0.945 236 K CB -0.021 32.540 32.500 0.102 0.000 0.750 236 K HN 0.157 nan 8.250 nan 0.000 0.464 237 R N -1.529 119.020 120.500 0.083 0.000 2.221 237 R HA 0.132 4.470 4.340 -0.003 0.000 0.195 237 R C -0.375 175.853 176.300 -0.119 0.000 0.956 237 R CA 0.148 56.297 56.100 0.082 0.000 1.064 237 R CB 0.475 30.985 30.300 0.350 0.000 1.049 237 R HN 0.051 nan 8.270 nan 0.000 0.534 238 Y N 0.219 120.286 120.300 -0.389 0.000 2.712 238 Y HA 0.366 4.914 4.550 -0.003 0.000 0.328 238 Y C -2.059 173.634 175.900 -0.345 0.000 0.995 238 Y CA -3.131 54.700 58.100 -0.448 0.000 1.283 238 Y CB 1.613 39.576 38.460 -0.829 0.000 1.092 238 Y HN 0.040 nan 8.280 nan 0.000 0.519 239 P HA -0.065 nan 4.420 nan 0.000 0.214 239 P C 0.391 177.600 177.300 -0.152 0.000 1.162 239 P CA 1.369 64.377 63.100 -0.153 0.000 0.874 239 P CB 0.371 31.992 31.700 -0.130 0.000 0.784 240 T N -4.321 110.158 114.554 -0.125 0.000 2.932 240 T HA 0.415 4.763 4.350 -0.003 0.000 0.289 240 T C 1.151 175.798 174.700 -0.088 0.000 1.039 240 T CA -0.776 61.261 62.100 -0.104 0.000 1.024 240 T CB 0.767 69.582 68.868 -0.088 0.000 1.090 240 T HN -0.207 nan 8.240 nan 0.000 0.496 241 I N 0.997 121.519 120.570 -0.079 0.000 2.145 241 I HA -0.319 3.849 4.170 -0.003 0.000 0.244 241 I C 2.949 179.021 176.117 -0.076 0.000 1.075 241 I CA 1.694 62.941 61.300 -0.088 0.000 1.332 241 I CB -0.547 37.399 38.000 -0.090 0.000 1.033 241 I HN 0.765 nan 8.210 nan 0.000 0.410 242 Q N 0.893 120.654 119.800 -0.065 0.000 1.978 242 Q HA -0.259 4.079 4.340 -0.003 0.000 0.211 242 Q C 1.944 177.922 176.000 -0.037 0.000 1.013 242 Q CA 1.634 57.406 55.803 -0.051 0.000 0.869 242 Q CB -0.376 28.331 28.738 -0.052 0.000 0.953 242 Q HN 0.393 nan 8.270 nan 0.000 0.415 243 K N 0.269 120.633 120.400 -0.059 0.000 2.589 243 K HA -0.082 4.236 4.320 -0.003 0.000 0.195 243 K C 1.600 178.192 176.600 -0.015 0.000 1.040 243 K CA 0.800 57.038 56.287 -0.080 0.000 0.950 243 K CB -0.020 32.381 32.500 -0.164 0.000 0.781 243 K HN 0.374 nan 8.250 nan 0.000 0.486 244 I N -0.291 120.328 120.570 0.082 0.000 2.899 244 I HA -0.123 4.045 4.170 -0.003 0.000 0.257 244 I C 2.075 178.355 176.117 0.272 0.000 1.115 244 I CA -0.050 61.398 61.300 0.246 0.000 1.451 244 I CB -0.045 37.987 38.000 0.054 0.000 1.251 244 I HN -0.034 nan 8.210 nan 0.000 0.456 245 I N 1.579 122.242 120.570 0.155 0.000 2.229 245 I HA -0.332 3.836 4.170 -0.003 0.000 0.250 245 I C 2.109 178.383 176.117 0.261 0.000 1.096 245 I CA 2.334 63.741 61.300 0.179 0.000 1.358 245 I CB -0.390 37.609 38.000 -0.003 0.000 1.047 245 I HN 0.310 nan 8.210 nan 0.000 0.422 246 S N -2.201 113.596 115.700 0.160 0.000 2.540 246 S HA 0.164 4.632 4.470 -0.003 0.000 0.222 246 S C 0.964 175.624 174.600 0.100 0.000 1.008 246 S CA -0.327 57.942 58.200 0.116 0.000 0.939 246 S CB 0.666 63.898 63.200 0.053 0.000 0.865 246 S HN 0.289 nan 8.310 nan 0.000 0.499 247 D N 0.402 120.885 120.400 0.137 0.000 2.540 247 D HA 0.243 4.882 4.640 -0.003 0.000 0.229 247 D C -1.179 175.290 176.300 0.282 0.000 1.250 247 D CA -0.256 53.817 54.000 0.121 0.000 0.817 247 D CB 0.419 41.211 40.800 -0.013 0.000 1.060 247 D HN 0.428 nan 8.370 nan 0.000 0.508 248 Y N 1.807 122.171 120.300 0.106 0.000 2.404 248 Y HA 0.297 4.845 4.550 -0.003 0.000 0.344 248 Y C -0.189 175.577 175.900 -0.223 0.000 0.970 248 Y CA -1.163 56.921 58.100 -0.026 0.000 1.180 248 Y CB 0.541 38.878 38.460 -0.205 0.000 1.138 248 Y HN -0.230 nan 8.280 nan 0.000 0.510 249 D N 3.687 123.824 120.400 -0.440 0.000 2.345 249 D HA 0.034 4.673 4.640 -0.003 0.000 0.247 249 D C 0.401 176.319 176.300 -0.637 0.000 1.108 249 D CA 0.214 53.984 54.000 -0.383 0.000 0.894 249 D CB 0.924 41.638 40.800 -0.143 0.000 1.203 249 D HN 0.773 nan 8.370 nan 0.000 0.430 250 E N 1.344 121.324 120.200 -0.367 0.000 2.465 250 E HA 0.038 4.386 4.350 -0.003 0.000 0.195 250 E C 0.325 176.885 176.600 -0.067 0.000 1.028 250 E CA 0.088 56.350 56.400 -0.230 0.000 0.899 250 E CB 0.250 29.884 29.700 -0.110 0.000 1.032 250 E HN 0.613 nan 8.360 nan 0.000 0.468 251 T N -3.670 110.838 114.554 -0.077 0.000 3.058 251 T HA 0.448 4.796 4.350 -0.003 0.000 0.278 251 T C 0.711 175.386 174.700 -0.043 0.000 0.974 251 T CA 0.066 62.150 62.100 -0.027 0.000 0.893 251 T CB 0.676 69.528 68.868 -0.026 0.000 1.138 251 T HN 0.095 nan 8.240 nan 0.000 0.529 252 A N 1.320 124.102 122.820 -0.064 0.000 2.262 252 A HA 0.815 5.133 4.320 -0.003 0.000 0.273 252 A C 1.812 179.279 177.584 -0.195 0.000 1.202 252 A CA 0.011 51.971 52.037 -0.129 0.000 0.811 252 A CB -0.540 18.382 19.000 -0.131 0.000 1.159 252 A HN 0.812 nan 8.150 nan 0.000 0.505 253 A N -1.539 121.052 122.820 -0.380 0.000 2.263 253 A HA 0.162 4.480 4.320 -0.003 0.000 0.205 253 A C -0.018 177.334 177.584 -0.385 0.000 1.226 253 A CA -0.144 51.675 52.037 -0.363 0.000 0.810 253 A CB -0.864 17.905 19.000 -0.386 0.000 0.784 253 A HN 0.547 nan 8.150 nan 0.000 0.486 254 W N 0.144 121.411 121.300 -0.055 0.000 2.216 254 W HA 0.404 5.061 4.660 -0.004 0.000 0.326 254 W C -2.290 174.228 176.519 -0.003 0.000 1.319 254 W CA -2.333 54.984 57.345 -0.046 0.000 1.213 254 W CB -0.097 29.335 29.460 -0.047 0.000 1.171 254 W HN 0.086 nan 8.180 nan 0.000 0.557 255 P HA -0.121 nan 4.420 nan 0.000 0.267 255 P C 0.680 178.123 177.300 0.239 0.000 1.205 255 P CA 0.042 63.254 63.100 0.188 0.000 0.765 255 P CB 0.259 32.044 31.700 0.142 0.000 0.828 256 F N 4.259 124.279 119.950 0.118 0.000 2.176 256 F HA -0.247 4.278 4.527 -0.004 0.000 0.301 256 F C 1.741 177.641 175.800 0.168 0.000 1.071 256 F CA 1.454 59.534 58.000 0.133 0.000 1.289 256 F CB -0.460 38.605 39.000 0.109 0.000 1.028 256 F HN 0.266 nan 8.300 nan 0.000 0.494 257 I N -0.307 120.353 120.570 0.151 0.000 2.394 257 I HA -0.253 3.915 4.170 -0.003 0.000 0.251 257 I C 1.952 178.127 176.117 0.096 0.000 1.136 257 I CA 1.388 62.780 61.300 0.153 0.000 1.425 257 I CB -0.451 37.705 38.000 0.259 0.000 1.079 257 I HN 0.071 nan 8.210 nan 0.000 0.425 258 I N 0.126 120.682 120.570 -0.025 0.000 2.584 258 I HA -0.145 4.023 4.170 -0.003 0.000 0.255 258 I C 1.938 177.958 176.117 -0.162 0.000 1.145 258 I CA 1.071 62.217 61.300 -0.258 0.000 1.462 258 I CB -1.419 36.263 38.000 -0.529 0.000 1.102 258 I HN 0.203 nan 8.210 nan 0.000 0.433 259 D N 0.821 121.209 120.400 -0.021 0.000 2.144 259 D HA -0.224 4.414 4.640 -0.003 0.000 0.199 259 D C 2.113 178.372 176.300 -0.069 0.000 0.984 259 D CA 1.026 55.073 54.000 0.079 0.000 0.834 259 D CB -0.001 40.819 40.800 0.034 0.000 0.955 259 D HN 0.320 nan 8.370 nan 0.000 0.465 260 E N -1.266 118.765 120.200 -0.282 0.000 2.418 260 E HA -0.140 4.208 4.350 -0.003 0.000 0.197 260 E C 1.358 177.967 176.600 0.015 0.000 1.026 260 E CA 0.213 56.513 56.400 -0.166 0.000 0.862 260 E CB 0.011 29.595 29.700 -0.193 0.000 0.799 260 E HN 0.221 nan 8.360 nan 0.000 0.518 261 F N 0.033 119.719 119.950 -0.440 0.000 2.179 261 F HA -0.094 4.431 4.527 -0.003 0.000 0.292 261 F C 1.834 177.358 175.800 -0.460 0.000 1.089 261 F CA 1.004 58.481 58.000 -0.872 0.000 1.295 261 F CB -0.831 37.590 39.000 -0.965 0.000 1.041 261 F HN 0.090 nan 8.300 nan 0.000 0.487 262 Y N 1.318 121.276 120.300 -0.571 0.000 2.207 262 Y HA -0.244 4.304 4.550 -0.003 0.000 0.287 262 Y C 2.422 178.142 175.900 -0.301 0.000 1.156 262 Y CA 2.307 60.081 58.100 -0.543 0.000 1.182 262 Y CB -0.654 37.571 38.460 -0.391 0.000 0.979 262 Y HN 0.335 nan 8.280 nan 0.000 0.521 263 E N -1.188 118.920 120.200 -0.154 0.000 2.274 263 E HA -0.199 4.149 4.350 -0.003 0.000 0.194 263 E C 2.111 178.611 176.600 -0.166 0.000 0.996 263 E CA 0.916 57.234 56.400 -0.137 0.000 0.840 263 E CB -0.378 29.344 29.700 0.037 0.000 0.772 263 E HN 0.575 nan 8.360 nan 0.000 0.491 264 C N 0.288 119.485 119.300 -0.171 0.000 2.464 264 C HA 0.138 4.596 4.460 -0.003 0.000 0.278 264 C C 1.153 176.021 174.990 -0.204 0.000 1.375 264 C CA -0.194 58.785 59.018 -0.065 0.000 1.761 264 C CB -0.735 27.106 27.740 0.168 0.000 1.944 264 C HN 0.273 nan 8.230 nan 0.000 0.509 265 L N 2.607 123.576 121.223 -0.423 0.000 2.395 265 L HA 0.285 4.623 4.340 -0.003 0.000 0.268 265 L C 0.132 176.803 176.870 -0.331 0.000 1.223 265 L CA 0.628 55.224 54.840 -0.406 0.000 1.093 265 L CB -0.645 41.078 42.059 -0.559 0.000 1.349 265 L HN 0.513 nan 8.230 nan 0.000 0.427 266 Q N 0.000 119.678 119.800 -0.204 0.000 2.315 266 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 266 Q CA 0.000 55.712 55.803 -0.152 0.000 1.022 266 Q CB 0.000 28.654 28.738 -0.140 0.000 1.108 266 Q HN 0.000 nan 8.270 nan 0.000 0.481