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 2idx_1_A DATA FIRST_RESID 79 DATA SEQUENCE DDQVFEAVGT TDELSSAIGF ALELVTEKGH TFAEELQKIQ CTLQDVGSAL DATA SEQUENCE AXXXXXXXXX XXXXXTFKAG PILELEQWID KYTSQLPPLT AFILPSGGKI DATA SEQUENCE SSALHFCRAV CRRAERRVVP LVQMGETDAN VAKFLNRLSD YLFTLARYAA DATA SEQUENCE MKEGNQEKIY MK 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 79 D HA 0.000 nan 4.640 nan 0.000 0.175 79 D C 0.000 176.097 176.300 -0.338 0.000 2.045 79 D CA 0.000 53.858 54.000 -0.237 0.000 0.868 79 D CB 0.000 40.670 40.800 -0.217 0.000 0.688 80 D N 1.387 121.729 120.400 -0.096 0.000 2.178 80 D HA -0.117 4.523 4.640 -0.000 0.000 0.202 80 D C 1.599 177.889 176.300 -0.016 0.000 0.974 80 D CA 1.049 55.067 54.000 0.030 0.000 0.841 80 D CB 0.326 41.171 40.800 0.075 0.000 0.953 80 D HN 0.517 nan 8.370 nan 0.000 0.478 81 Q N 0.108 119.868 119.800 -0.067 0.000 2.124 81 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 81 Q C 2.325 178.279 176.000 -0.076 0.000 0.977 81 Q CA 0.796 56.568 55.803 -0.052 0.000 0.850 81 Q CB 0.028 28.734 28.738 -0.053 0.000 0.901 81 Q HN 0.187 nan 8.270 nan 0.000 0.429 82 V N 0.436 120.242 119.914 -0.179 0.000 2.343 82 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 82 V C 1.900 177.936 176.094 -0.097 0.000 1.051 82 V CA 1.810 63.988 62.300 -0.202 0.000 1.036 82 V CB -0.621 30.988 31.823 -0.357 0.000 0.654 82 V HN 0.316 nan 8.190 nan 0.000 0.451 83 F N 0.095 120.045 119.950 -0.000 0.000 2.186 83 F HA -0.178 4.349 4.527 0.000 0.000 0.299 83 F C 2.558 178.360 175.800 0.003 0.000 1.090 83 F CA 1.371 59.372 58.000 0.002 0.000 1.307 83 F CB -0.205 38.797 39.000 0.004 0.000 1.019 83 F HN 0.179 nan 8.300 nan 0.000 0.489 84 E N 1.109 121.413 120.200 0.173 0.000 2.085 84 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 84 E C 2.057 178.695 176.600 0.064 0.000 0.994 84 E CA 1.513 57.971 56.400 0.096 0.000 0.801 84 E CB -0.312 29.423 29.700 0.060 0.000 0.743 84 E HN 0.265 nan 8.360 nan 0.000 0.453 85 A N -0.201 122.644 122.820 0.042 0.000 1.897 85 A HA -0.050 4.270 4.320 -0.000 0.000 0.215 85 A C 2.496 180.101 177.584 0.035 0.000 1.181 85 A CA 1.317 53.367 52.037 0.021 0.000 0.620 85 A CB -0.640 18.355 19.000 -0.008 0.000 0.821 85 A HN 0.178 nan 8.150 nan 0.000 0.443 86 V N 0.178 120.127 119.914 0.059 0.000 2.255 86 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 86 V C 2.859 178.998 176.094 0.075 0.000 1.051 86 V CA 2.060 64.404 62.300 0.075 0.000 1.018 86 V CB -1.562 30.334 31.823 0.122 0.000 0.641 86 V HN 0.592 nan 8.190 nan 0.000 0.445 87 G N -0.270 108.583 108.800 0.088 0.000 2.469 87 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.219 87 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.219 87 G C 1.657 176.588 174.900 0.052 0.000 1.150 87 G CA 1.706 46.846 45.100 0.066 0.000 0.763 87 G HN 0.510 nan 8.290 nan 0.000 0.561 88 T N 0.519 115.101 114.554 0.046 0.000 2.942 88 T HA -0.037 4.313 4.350 -0.000 0.000 0.265 88 T C 2.577 177.297 174.700 0.034 0.000 1.062 88 T CA 1.510 63.629 62.100 0.033 0.000 1.139 88 T CB -0.331 68.550 68.868 0.021 0.000 0.883 88 T HN 0.253 nan 8.240 nan 0.000 0.468 89 T N 2.345 116.923 114.554 0.041 0.000 2.708 89 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 89 T C 1.715 176.452 174.700 0.063 0.000 1.037 89 T CA 1.294 63.425 62.100 0.052 0.000 1.146 89 T CB -0.458 68.437 68.868 0.046 0.000 0.865 89 T HN 0.354 nan 8.240 nan 0.000 0.435 90 D N 0.794 121.230 120.400 0.060 0.000 2.144 90 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 90 D C 2.097 178.438 176.300 0.068 0.000 0.984 90 D CA 0.970 55.009 54.000 0.064 0.000 0.834 90 D CB -0.352 40.482 40.800 0.057 0.000 0.955 90 D HN 0.553 nan 8.370 nan 0.000 0.465 91 E N 0.217 120.453 120.200 0.059 0.000 2.085 91 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 91 E C 2.127 178.769 176.600 0.070 0.000 0.994 91 E CA 0.611 57.049 56.400 0.063 0.000 0.801 91 E CB -0.093 29.636 29.700 0.049 0.000 0.743 91 E HN 0.094 nan 8.360 nan 0.000 0.453 92 L N 0.689 121.945 121.223 0.055 0.000 1.994 92 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 92 L C 2.456 179.384 176.870 0.096 0.000 1.071 92 L CA 2.495 57.368 54.840 0.056 0.000 0.745 92 L CB -1.099 40.989 42.059 0.049 0.000 0.892 92 L HN 0.147 nan 8.230 nan 0.000 0.431 93 S N -1.017 114.744 115.700 0.101 0.000 2.383 93 S HA -0.206 4.264 4.470 -0.000 0.000 0.229 93 S C 2.246 176.919 174.600 0.123 0.000 1.030 93 S CA 1.822 60.091 58.200 0.115 0.000 1.002 93 S CB -0.675 62.587 63.200 0.104 0.000 0.829 93 S HN 0.819 nan 8.310 nan 0.000 0.467 94 S N 1.181 116.953 115.700 0.119 0.000 2.406 94 S HA 0.155 4.625 4.470 -0.000 0.000 0.228 94 S C 2.079 176.790 174.600 0.186 0.000 1.020 94 S CA 0.962 59.244 58.200 0.136 0.000 0.965 94 S CB -0.796 62.472 63.200 0.113 0.000 0.798 94 S HN 0.684 nan 8.310 nan 0.000 0.488 95 A N 1.786 124.723 122.820 0.195 0.000 1.930 95 A HA 0.166 4.486 4.320 -0.000 0.000 0.217 95 A C 2.191 179.939 177.584 0.273 0.000 1.175 95 A CA 1.239 53.441 52.037 0.275 0.000 0.627 95 A CB -0.724 18.441 19.000 0.275 0.000 0.815 95 A HN 0.594 nan 8.150 nan 0.000 0.443 96 I N -0.466 120.224 120.570 0.201 0.000 2.202 96 I HA -0.162 4.008 4.170 -0.000 0.000 0.242 96 I C 2.744 178.962 176.117 0.167 0.000 1.091 96 I CA 0.982 62.390 61.300 0.180 0.000 1.368 96 I CB -0.698 37.397 38.000 0.159 0.000 1.058 96 I HN 0.393 nan 8.210 nan 0.000 0.410 97 G N 0.926 109.822 108.800 0.161 0.000 2.513 97 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.219 97 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.219 97 G C 1.636 176.624 174.900 0.146 0.000 1.160 97 G CA 0.927 46.109 45.100 0.138 0.000 0.767 97 G HN 0.370 nan 8.290 nan 0.000 0.571 98 F N 2.236 122.235 119.950 0.082 0.000 2.206 98 F HA 0.207 4.734 4.527 -0.000 0.000 0.298 98 F C 2.767 178.609 175.800 0.070 0.000 1.090 98 F CA 1.153 59.194 58.000 0.069 0.000 1.323 98 F CB -0.153 38.886 39.000 0.065 0.000 1.028 98 F HN 0.227 nan 8.300 nan 0.000 0.492 99 A N 0.703 123.605 122.820 0.137 0.000 1.902 99 A HA -0.158 4.161 4.320 -0.000 0.000 0.217 99 A C 2.261 179.817 177.584 -0.046 0.000 1.181 99 A CA 1.726 53.793 52.037 0.049 0.000 0.623 99 A CB -1.232 17.854 19.000 0.144 0.000 0.818 99 A HN 0.490 nan 8.150 nan 0.000 0.443 100 L N -0.351 120.870 121.223 -0.003 0.000 2.187 100 L HA -0.175 4.165 4.340 -0.000 0.000 0.213 100 L C 2.203 179.025 176.870 -0.080 0.000 1.100 100 L CA 1.063 55.902 54.840 -0.002 0.000 0.765 100 L CB -0.421 41.654 42.059 0.026 0.000 0.904 100 L HN 0.377 nan 8.230 nan 0.000 0.437 101 E N -0.092 119.990 120.200 -0.196 0.000 2.418 101 E HA -0.084 4.266 4.350 -0.000 0.000 0.197 101 E C 2.124 178.576 176.600 -0.247 0.000 1.026 101 E CA 0.657 56.912 56.400 -0.243 0.000 0.862 101 E CB 0.108 29.586 29.700 -0.371 0.000 0.799 101 E HN 0.550 nan 8.360 nan 0.000 0.518 102 L N 0.374 121.452 121.223 -0.240 0.000 2.509 102 L HA 0.037 4.377 4.340 -0.000 0.000 0.222 102 L C 0.669 177.502 176.870 -0.062 0.000 1.123 102 L CA -0.004 54.740 54.840 -0.160 0.000 0.856 102 L CB 0.340 42.317 42.059 -0.137 0.000 0.985 102 L HN -0.177 nan 8.230 nan 0.000 0.456 103 V N 1.169 121.064 119.914 -0.031 0.000 2.421 103 V HA -0.056 4.064 4.120 -0.000 0.000 0.271 103 V C 1.628 177.731 176.094 0.015 0.000 1.031 103 V CA 0.754 63.064 62.300 0.017 0.000 1.032 103 V CB 0.821 32.656 31.823 0.020 0.000 1.009 103 V HN 0.434 nan 8.190 nan 0.000 0.477 104 T N 1.464 116.038 114.554 0.034 0.000 3.035 104 T HA 0.095 4.445 4.350 -0.000 0.000 0.259 104 T C 0.525 175.254 174.700 0.049 0.000 1.078 104 T CA 0.029 62.146 62.100 0.028 0.000 1.132 104 T CB 0.183 69.063 68.868 0.020 0.000 0.900 104 T HN 0.624 nan 8.240 nan 0.000 0.480 105 E N 1.458 121.729 120.200 0.118 0.000 2.242 105 E HA 0.451 4.801 4.350 -0.000 0.000 0.275 105 E C -0.745 175.862 176.600 0.011 0.000 1.002 105 E CA -0.718 55.727 56.400 0.074 0.000 0.841 105 E CB 1.924 31.696 29.700 0.119 0.000 1.109 105 E HN 0.307 nan 8.360 nan 0.000 0.394 106 K N -0.090 120.260 120.400 -0.083 0.000 2.168 106 K HA 0.297 4.617 4.320 -0.000 0.000 0.258 106 K C 0.640 177.105 176.600 -0.224 0.000 1.010 106 K CA 0.573 56.792 56.287 -0.112 0.000 0.929 106 K CB 0.487 32.936 32.500 -0.085 0.000 0.998 106 K HN 0.748 nan 8.250 nan 0.000 0.479 107 G N 2.404 111.096 108.800 -0.181 0.000 2.273 107 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.280 107 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.280 107 G C -0.361 174.371 174.900 -0.281 0.000 1.047 107 G CA 0.003 44.984 45.100 -0.197 0.000 0.869 107 G HN 0.658 nan 8.290 nan 0.000 0.502 108 H N 0.259 119.184 119.070 -0.242 0.000 2.646 108 H HA 0.275 4.831 4.556 -0.000 0.000 0.325 108 H C 2.002 177.106 175.328 -0.373 0.000 1.075 108 H CA 0.706 56.531 56.048 -0.372 0.000 1.421 108 H CB 1.216 30.511 29.762 -0.779 0.000 1.461 108 H HN 0.360 nan 8.280 nan 0.000 0.525 109 T N 0.496 115.000 114.554 -0.084 0.000 2.915 109 T HA -0.167 4.182 4.350 -0.000 0.000 0.269 109 T C 1.863 176.515 174.700 -0.079 0.000 1.071 109 T CA 0.949 63.006 62.100 -0.072 0.000 1.132 109 T CB -0.383 68.475 68.868 -0.016 0.000 0.878 109 T HN 0.544 nan 8.240 nan 0.000 0.479 110 F N 2.374 122.356 119.950 0.054 0.000 2.259 110 F HA 0.464 4.991 4.527 -0.000 0.000 0.298 110 F C 2.528 178.328 175.800 -0.001 0.000 1.088 110 F CA -0.138 57.869 58.000 0.012 0.000 1.358 110 F CB -1.247 37.752 39.000 -0.001 0.000 1.040 110 F HN 0.224 nan 8.300 nan 0.000 0.505 111 A N 0.861 123.450 122.820 -0.385 0.000 1.940 111 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 111 A C 2.158 179.697 177.584 -0.074 0.000 1.176 111 A CA 1.846 53.778 52.037 -0.175 0.000 0.631 111 A CB -0.916 17.918 19.000 -0.276 0.000 0.814 111 A HN 0.598 nan 8.150 nan 0.000 0.446 112 E N -0.260 119.876 120.200 -0.107 0.000 2.051 112 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 112 E C 2.025 178.585 176.600 -0.066 0.000 0.991 112 E CA 1.416 57.773 56.400 -0.072 0.000 0.799 112 E CB -0.231 29.418 29.700 -0.084 0.000 0.748 112 E HN 0.748 nan 8.360 nan 0.000 0.449 113 E N 0.862 120.962 120.200 -0.166 0.000 2.051 113 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 113 E C 2.238 178.819 176.600 -0.032 0.000 0.991 113 E CA 0.859 57.057 56.400 -0.337 0.000 0.799 113 E CB -0.132 29.102 29.700 -0.777 0.000 0.748 113 E HN 0.183 nan 8.360 nan 0.000 0.449 114 L N 0.886 122.159 121.223 0.084 0.000 2.079 114 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 114 L C 2.785 179.729 176.870 0.123 0.000 1.081 114 L CA 1.325 56.258 54.840 0.155 0.000 0.752 114 L CB -0.333 41.846 42.059 0.199 0.000 0.896 114 L HN 0.216 nan 8.230 nan 0.000 0.433 115 Q N 0.213 120.064 119.800 0.085 0.000 2.079 115 Q HA -0.219 4.121 4.340 -0.000 0.000 0.200 115 Q C 2.203 178.261 176.000 0.097 0.000 0.974 115 Q CA 1.408 57.257 55.803 0.078 0.000 0.840 115 Q CB 0.136 28.901 28.738 0.046 0.000 0.898 115 Q HN 0.432 nan 8.270 nan 0.000 0.430 116 K N 0.216 120.683 120.400 0.112 0.000 2.032 116 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 116 K C 2.076 178.786 176.600 0.183 0.000 1.048 116 K CA 1.559 57.939 56.287 0.156 0.000 0.927 116 K CB -0.235 32.412 32.500 0.245 0.000 0.712 116 K HN 0.249 nan 8.250 nan 0.000 0.441 117 I N 1.608 122.313 120.570 0.225 0.000 2.208 117 I HA -0.345 3.825 4.170 -0.000 0.000 0.245 117 I C 2.549 178.796 176.117 0.218 0.000 1.097 117 I CA 1.445 62.907 61.300 0.270 0.000 1.363 117 I CB -0.268 37.878 38.000 0.244 0.000 1.051 117 I HN 0.236 nan 8.210 nan 0.000 0.413 118 Q N -0.326 119.572 119.800 0.164 0.000 2.096 118 Q HA -0.247 4.093 4.340 -0.000 0.000 0.204 118 Q C 2.557 178.621 176.000 0.106 0.000 0.982 118 Q CA 2.045 57.927 55.803 0.132 0.000 0.850 118 Q CB -0.358 28.446 28.738 0.110 0.000 0.901 118 Q HN 0.605 nan 8.270 nan 0.000 0.422 119 C N 0.027 119.383 119.300 0.093 0.000 2.413 119 C HA -0.145 4.315 4.460 -0.000 0.000 0.277 119 C C 2.837 177.858 174.990 0.052 0.000 1.228 119 C CA 1.323 60.380 59.018 0.065 0.000 1.731 119 C CB -1.165 26.608 27.740 0.054 0.000 2.042 119 C HN 0.583 nan 8.230 nan 0.000 0.468 120 T N 1.678 116.260 114.554 0.047 0.000 2.737 120 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 120 T C 1.602 176.302 174.700 -0.001 0.000 1.040 120 T CA 1.386 63.468 62.100 -0.029 0.000 1.142 120 T CB -0.379 68.397 68.868 -0.153 0.000 0.861 120 T HN 0.489 nan 8.240 nan 0.000 0.456 121 L N 0.721 121.992 121.223 0.080 0.000 2.141 121 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 121 L C 2.846 179.755 176.870 0.065 0.000 1.094 121 L CA 0.908 55.807 54.840 0.099 0.000 0.763 121 L CB -0.460 41.686 42.059 0.146 0.000 0.908 121 L HN 0.187 nan 8.230 nan 0.000 0.437 122 Q N 0.445 120.283 119.800 0.062 0.000 2.119 122 Q HA -0.200 4.140 4.340 -0.000 0.000 0.201 122 Q C 1.682 177.712 176.000 0.051 0.000 0.972 122 Q CA 1.767 57.602 55.803 0.053 0.000 0.847 122 Q CB -0.165 28.603 28.738 0.049 0.000 0.903 122 Q HN 0.416 nan 8.270 nan 0.000 0.433 123 D N -0.785 119.652 120.400 0.061 0.000 2.117 123 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 123 D C 1.948 178.323 176.300 0.124 0.000 0.982 123 D CA 1.177 55.237 54.000 0.100 0.000 0.828 123 D CB -0.182 40.682 40.800 0.108 0.000 0.967 123 D HN 0.147 nan 8.370 nan 0.000 0.464 124 V N 1.550 121.497 119.914 0.055 0.000 2.252 124 V HA -0.252 3.868 4.120 -0.000 0.000 0.249 124 V C 2.636 178.704 176.094 -0.043 0.000 1.056 124 V CA 2.241 64.471 62.300 -0.116 0.000 1.022 124 V CB -1.251 30.477 31.823 -0.159 0.000 0.641 124 V HN 0.247 nan 8.190 nan 0.000 0.445 125 G N 0.499 109.303 108.800 0.006 0.000 2.631 125 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.219 125 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.219 125 G C 1.767 176.685 174.900 0.030 0.000 1.214 125 G CA 1.879 46.995 45.100 0.026 0.000 0.785 125 G HN 0.651 nan 8.290 nan 0.000 0.596 126 S N 1.158 116.881 115.700 0.038 0.000 2.428 126 S HA 0.258 4.728 4.470 -0.000 0.000 0.230 126 S C 2.578 177.199 174.600 0.034 0.000 1.014 126 S CA 1.254 59.478 58.200 0.040 0.000 0.957 126 S CB -0.280 62.945 63.200 0.041 0.000 0.784 126 S HN 0.681 nan 8.310 nan 0.000 0.499 127 A N 2.437 125.281 122.820 0.040 0.000 1.877 127 A HA 0.090 4.410 4.320 -0.000 0.000 0.216 127 A C 2.207 179.788 177.584 -0.006 0.000 1.186 127 A CA 1.251 53.312 52.037 0.040 0.000 0.620 127 A CB -0.915 18.135 19.000 0.083 0.000 0.822 127 A HN 0.475 nan 8.150 nan 0.000 0.443 128 L N -0.560 120.643 121.223 -0.034 0.000 2.079 128 L HA -0.110 4.229 4.340 -0.000 0.000 0.210 128 L C 1.991 178.839 176.870 -0.037 0.000 1.081 128 L CA 0.534 55.347 54.840 -0.044 0.000 0.752 128 L CB -0.772 41.260 42.059 -0.045 0.000 0.896 128 L HN 0.466 nan 8.230 nan 0.000 0.433 145 F N 6.310 126.236 119.950 -0.040 0.000 2.347 145 F HA 0.511 5.038 4.527 -0.000 0.000 0.366 145 F C 0.641 176.408 175.800 -0.055 0.000 1.107 145 F CA -1.042 56.923 58.000 -0.058 0.000 1.058 145 F CB 0.868 39.830 39.000 -0.063 0.000 1.236 145 F HN 0.308 nan 8.300 nan 0.000 0.456 146 K N 4.170 124.320 120.400 -0.417 0.000 2.380 146 K HA 0.243 4.563 4.320 -0.000 0.000 0.267 146 K C 0.377 176.788 176.600 -0.314 0.000 0.990 146 K CA 0.357 56.462 56.287 -0.305 0.000 0.946 146 K CB 0.505 32.822 32.500 -0.304 0.000 0.937 146 K HN 0.617 nan 8.250 nan 0.000 0.491 147 A N 2.494 125.231 122.820 -0.138 0.000 2.123 147 A HA 0.062 4.382 4.320 -0.000 0.000 0.214 147 A C 2.108 179.641 177.584 -0.085 0.000 1.152 147 A CA 1.158 53.161 52.037 -0.056 0.000 0.728 147 A CB -0.868 18.123 19.000 -0.015 0.000 0.814 147 A HN 0.897 nan 8.150 nan 0.000 0.464 148 G N 1.347 110.060 108.800 -0.145 0.000 2.574 148 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.220 148 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.220 148 G C -0.213 174.603 174.900 -0.140 0.000 1.173 148 G CA 1.522 46.538 45.100 -0.141 0.000 0.772 148 G HN 0.521 nan 8.290 nan 0.000 0.585 149 P HA -0.016 nan 4.420 nan 0.000 0.218 149 P C 1.883 179.227 177.300 0.073 0.000 1.149 149 P CA 0.698 63.753 63.100 -0.074 0.000 0.817 149 P CB -0.094 31.532 31.700 -0.124 0.000 0.785 150 I N -1.181 119.483 120.570 0.157 0.000 2.179 150 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 150 I C 2.290 178.394 176.117 -0.022 0.000 1.088 150 I CA 1.131 62.518 61.300 0.146 0.000 1.357 150 I CB -0.870 37.226 38.000 0.160 0.000 1.051 150 I HN -0.066 nan 8.210 nan 0.000 0.409 151 L N 0.999 122.181 121.223 -0.067 0.000 2.012 151 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 151 L C 2.373 179.101 176.870 -0.236 0.000 1.073 151 L CA 1.920 56.690 54.840 -0.117 0.000 0.748 151 L CB -0.747 41.251 42.059 -0.101 0.000 0.891 151 L HN 0.207 nan 8.230 nan 0.000 0.431 152 E N -0.532 119.457 120.200 -0.352 0.000 2.065 152 E HA -0.270 4.080 4.350 -0.000 0.000 0.201 152 E C 2.259 178.259 176.600 -1.001 0.000 1.016 152 E CA 2.105 58.059 56.400 -0.744 0.000 0.818 152 E CB -0.308 28.914 29.700 -0.796 0.000 0.749 152 E HN 0.574 nan 8.360 nan 0.000 0.453 153 L N 0.422 121.296 121.223 -0.581 0.000 2.012 153 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 153 L C 2.428 179.265 176.870 -0.055 0.000 1.073 153 L CA 1.447 56.125 54.840 -0.270 0.000 0.748 153 L CB -0.425 41.557 42.059 -0.128 0.000 0.891 153 L HN 0.215 nan 8.230 nan 0.000 0.431 154 E N -0.216 119.932 120.200 -0.087 0.000 2.085 154 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 154 E C 2.222 178.817 176.600 -0.009 0.000 0.994 154 E CA 1.508 57.898 56.400 -0.017 0.000 0.801 154 E CB -0.050 29.633 29.700 -0.028 0.000 0.743 154 E HN 0.634 nan 8.360 nan 0.000 0.453 155 Q N -0.119 119.625 119.800 -0.094 0.000 2.123 155 Q HA -0.152 4.188 4.340 -0.000 0.000 0.199 155 Q C 1.706 177.760 176.000 0.091 0.000 0.966 155 Q CA 0.901 56.680 55.803 -0.041 0.000 0.845 155 Q CB -0.332 28.357 28.738 -0.082 0.000 0.907 155 Q HN 0.325 nan 8.270 nan 0.000 0.439 156 W N 1.632 122.943 121.300 0.017 0.000 2.358 156 W HA 0.020 4.680 4.660 0.000 0.000 0.303 156 W C 2.132 178.669 176.519 0.030 0.000 1.208 156 W CA -0.030 57.317 57.345 0.004 0.000 1.274 156 W CB -0.771 28.849 29.460 0.267 0.000 1.138 156 W HN 0.108 nan 8.180 nan 0.000 0.515 157 I N 0.477 121.272 120.570 0.374 0.000 2.099 157 I HA -0.329 3.841 4.170 -0.000 0.000 0.239 157 I C 2.131 178.332 176.117 0.140 0.000 1.066 157 I CA 1.815 63.275 61.300 0.266 0.000 1.324 157 I CB -0.729 37.397 38.000 0.209 0.000 1.037 157 I HN -0.173 nan 8.210 nan 0.000 0.401 158 D N 0.803 121.255 120.400 0.086 0.000 2.149 158 D HA -0.233 4.407 4.640 -0.000 0.000 0.198 158 D C 2.029 178.331 176.300 0.003 0.000 0.990 158 D CA 1.221 55.247 54.000 0.043 0.000 0.839 158 D CB -0.309 40.507 40.800 0.028 0.000 0.948 158 D HN 0.331 nan 8.370 nan 0.000 0.460 159 K N -0.310 120.054 120.400 -0.061 0.000 2.026 159 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 159 K C 1.927 178.400 176.600 -0.212 0.000 1.048 159 K CA 1.133 57.309 56.287 -0.184 0.000 0.929 159 K CB -0.111 32.183 32.500 -0.342 0.000 0.713 159 K HN 0.130 nan 8.250 nan 0.000 0.439 160 Y N 0.814 121.067 120.300 -0.077 0.000 2.337 160 Y HA -0.045 4.505 4.550 -0.000 0.000 0.293 160 Y C 2.522 178.402 175.900 -0.033 0.000 1.123 160 Y CA 1.206 59.207 58.100 -0.165 0.000 1.201 160 Y CB -0.647 37.628 38.460 -0.308 0.000 1.011 160 Y HN 0.083 nan 8.280 nan 0.000 0.545 161 T N -0.490 114.141 114.554 0.128 0.000 2.720 161 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 161 T C 2.147 176.894 174.700 0.078 0.000 1.037 161 T CA 1.824 63.981 62.100 0.095 0.000 1.144 161 T CB -0.571 68.345 68.868 0.080 0.000 0.864 161 T HN 0.513 nan 8.240 nan 0.000 0.444 162 S N 1.335 117.072 115.700 0.061 0.000 2.447 162 S HA -0.068 4.402 4.470 -0.000 0.000 0.233 162 S C 1.834 176.475 174.600 0.069 0.000 1.006 162 S CA 0.658 58.889 58.200 0.051 0.000 0.957 162 S CB -0.389 62.830 63.200 0.031 0.000 0.773 162 S HN 0.533 nan 8.310 nan 0.000 0.507 163 Q N 0.049 119.911 119.800 0.103 0.000 2.403 163 Q HA 0.404 4.744 4.340 -0.000 0.000 0.203 163 Q C -0.285 175.799 176.000 0.140 0.000 0.932 163 Q CA 0.135 56.026 55.803 0.147 0.000 0.945 163 Q CB 0.210 29.100 28.738 0.253 0.000 1.045 163 Q HN 0.536 nan 8.270 nan 0.000 0.511 164 L N 0.654 121.944 121.223 0.110 0.000 2.341 164 L HA 0.484 4.824 4.340 -0.000 0.000 0.267 164 L C -2.265 174.634 176.870 0.049 0.000 1.009 164 L CA -2.401 52.485 54.840 0.076 0.000 0.819 164 L CB 1.507 43.610 42.059 0.072 0.000 1.323 164 L HN -0.112 nan 8.230 nan 0.000 0.425 165 P HA 0.164 nan 4.420 nan 0.000 0.272 165 P C -2.482 174.837 177.300 0.031 0.000 1.230 165 P CA -0.860 62.256 63.100 0.026 0.000 0.788 165 P CB -0.428 31.281 31.700 0.015 0.000 0.949 166 P HA -0.016 nan 4.420 nan 0.000 0.267 166 P C -0.631 176.694 177.300 0.042 0.000 1.201 166 P CA -0.092 63.032 63.100 0.039 0.000 0.775 166 P CB 0.374 32.095 31.700 0.036 0.000 0.854 167 L N 3.182 124.438 121.223 0.054 0.000 2.302 167 L HA 0.169 4.509 4.340 -0.000 0.000 0.285 167 L C 1.232 178.141 176.870 0.065 0.000 1.090 167 L CA 0.574 55.453 54.840 0.065 0.000 0.866 167 L CB -0.466 41.653 42.059 0.100 0.000 1.244 167 L HN 0.469 nan 8.230 nan 0.000 0.435 168 T N 0.677 115.266 114.554 0.058 0.000 3.039 168 T HA 0.428 4.778 4.350 -0.000 0.000 0.250 168 T C 0.807 175.557 174.700 0.085 0.000 1.052 168 T CA 0.373 62.511 62.100 0.063 0.000 1.125 168 T CB 0.067 68.966 68.868 0.050 0.000 0.908 168 T HN 0.534 nan 8.240 nan 0.000 0.473 169 A N 1.068 123.941 122.820 0.088 0.000 2.282 169 A HA 0.664 4.984 4.320 -0.000 0.000 0.319 169 A C -0.867 176.815 177.584 0.165 0.000 1.121 169 A CA -0.789 51.324 52.037 0.126 0.000 0.836 169 A CB 0.268 19.330 19.000 0.105 0.000 1.146 169 A HN 0.402 nan 8.150 nan 0.000 0.494 170 F N 1.807 121.810 119.950 0.089 0.000 2.421 170 F HA 0.505 5.032 4.527 -0.000 0.000 0.358 170 F C -0.036 175.834 175.800 0.118 0.000 1.115 170 F CA -0.496 57.559 58.000 0.091 0.000 1.160 170 F CB 0.288 39.306 39.000 0.031 0.000 1.123 170 F HN 0.391 nan 8.300 nan 0.000 0.508 171 I N 6.353 126.789 120.570 -0.224 0.000 2.499 171 I HA 0.244 4.414 4.170 -0.000 0.000 0.296 171 I C -0.411 175.661 176.117 -0.074 0.000 0.992 171 I CA -0.678 60.565 61.300 -0.094 0.000 1.297 171 I CB 0.924 38.845 38.000 -0.132 0.000 1.410 171 I HN 0.379 nan 8.210 nan 0.000 0.507 172 L N 5.338 126.582 121.223 0.035 0.000 2.357 172 L HA 0.411 4.751 4.340 -0.000 0.000 0.273 172 L C -2.237 174.520 176.870 -0.190 0.000 1.080 172 L CA -1.918 52.939 54.840 0.028 0.000 0.803 172 L CB 0.164 42.271 42.059 0.080 0.000 1.174 172 L HN 0.265 nan 8.230 nan 0.000 0.443 173 P HA -0.015 nan 4.420 nan 0.000 0.255 173 P C -0.618 176.546 177.300 -0.227 0.000 1.173 173 P CA 0.507 63.302 63.100 -0.509 0.000 0.780 173 P CB 0.360 31.958 31.700 -0.169 0.000 0.758 174 S N 1.800 117.388 115.700 -0.187 0.000 2.655 174 S HA 0.648 5.118 4.470 -0.000 0.000 0.273 174 S C 0.364 174.984 174.600 0.033 0.000 1.177 174 S CA -0.168 58.014 58.200 -0.030 0.000 0.918 174 S CB 0.589 63.761 63.200 -0.046 0.000 1.217 174 S HN 0.718 nan 8.310 nan 0.000 0.492 175 G N -0.446 108.354 108.800 -0.001 0.000 2.141 175 G HA2 0.454 4.414 3.960 -0.000 0.000 0.195 175 G HA3 0.454 4.414 3.960 -0.000 0.000 0.195 175 G C 1.337 176.214 174.900 -0.038 0.000 1.012 175 G CA 0.523 45.609 45.100 -0.024 0.000 0.696 175 G HN 2.776 nan 8.290 nan 0.000 0.508 176 G N -1.301 107.487 108.800 -0.021 0.000 2.570 176 G HA2 0.123 4.083 3.960 -0.000 0.000 0.686 176 G HA3 0.123 4.083 3.960 -0.000 0.000 0.686 176 G C 0.621 175.514 174.900 -0.011 0.000 1.257 176 G CA 0.396 45.479 45.100 -0.027 0.000 0.846 176 G HN 0.630 nan 8.290 nan 0.000 0.627 177 K N -0.163 120.232 120.400 -0.009 0.000 1.987 177 K HA -0.156 4.164 4.320 -0.000 0.000 0.216 177 K C 2.661 179.266 176.600 0.008 0.000 1.051 177 K CA 2.039 58.333 56.287 0.011 0.000 0.942 177 K CB -0.274 32.230 32.500 0.007 0.000 0.722 177 K HN 0.537 nan 8.250 nan 0.000 0.444 178 I N 1.076 121.628 120.570 -0.029 0.000 2.194 178 I HA -0.274 3.896 4.170 -0.000 0.000 0.246 178 I C 2.665 178.736 176.117 -0.077 0.000 1.093 178 I CA 1.417 62.686 61.300 -0.050 0.000 1.355 178 I CB -1.717 36.224 38.000 -0.099 0.000 1.046 178 I HN 0.194 nan 8.210 nan 0.000 0.413 179 S N 0.976 116.617 115.700 -0.098 0.000 2.343 179 S HA -0.174 4.296 4.470 -0.000 0.000 0.219 179 S C 2.324 176.937 174.600 0.023 0.000 1.033 179 S CA 2.120 60.248 58.200 -0.122 0.000 1.014 179 S CB -0.283 62.860 63.200 -0.095 0.000 0.915 179 S HN 0.491 nan 8.310 nan 0.000 0.435 180 S N 1.589 117.366 115.700 0.128 0.000 2.374 180 S HA -0.108 4.361 4.470 -0.000 0.000 0.227 180 S C 2.199 176.926 174.600 0.212 0.000 1.037 180 S CA 1.309 59.632 58.200 0.206 0.000 1.024 180 S CB -0.830 62.438 63.200 0.113 0.000 0.861 180 S HN 0.738 nan 8.310 nan 0.000 0.456 181 A N 1.094 124.006 122.820 0.153 0.000 1.930 181 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 181 A C 2.112 179.823 177.584 0.212 0.000 1.175 181 A CA 1.052 53.217 52.037 0.212 0.000 0.627 181 A CB -0.616 18.500 19.000 0.194 0.000 0.815 181 A HN 0.458 nan 8.150 nan 0.000 0.443 182 L N -1.379 119.883 121.223 0.065 0.000 2.093 182 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 182 L C 2.567 179.427 176.870 -0.017 0.000 1.085 182 L CA 1.024 55.849 54.840 -0.024 0.000 0.755 182 L CB -0.704 41.238 42.059 -0.195 0.000 0.904 182 L HN 0.451 nan 8.230 nan 0.000 0.435 183 H N -1.114 118.004 119.070 0.079 0.000 2.387 183 H HA -0.203 4.353 4.556 -0.000 0.000 0.299 183 H C 2.081 177.499 175.328 0.151 0.000 1.090 183 H CA 1.846 57.960 56.048 0.109 0.000 1.332 183 H CB -0.194 29.628 29.762 0.099 0.000 1.386 183 H HN 0.299 nan 8.280 nan 0.000 0.516 184 F N 1.037 121.089 119.950 0.171 0.000 2.128 184 F HA -0.175 4.352 4.527 0.000 0.000 0.295 184 F C 2.518 178.377 175.800 0.099 0.000 1.100 184 F CA 0.851 58.922 58.000 0.118 0.000 1.260 184 F CB -0.717 38.343 39.000 0.099 0.000 1.009 184 F HN 0.068 nan 8.300 nan 0.000 0.476 185 C N 1.061 120.418 119.300 0.095 0.000 2.401 185 C HA -0.225 4.235 4.460 -0.000 0.000 0.276 185 C C 2.870 177.826 174.990 -0.057 0.000 1.233 185 C CA 1.536 60.551 59.018 -0.004 0.000 1.753 185 C CB -1.515 26.288 27.740 0.105 0.000 2.029 185 C HN 0.542 nan 8.230 nan 0.000 0.478 186 R N 1.227 121.730 120.500 0.004 0.000 2.083 186 R HA -0.163 4.177 4.340 -0.000 0.000 0.237 186 R C 2.271 178.553 176.300 -0.031 0.000 1.137 186 R CA 1.956 58.069 56.100 0.021 0.000 0.951 186 R CB -0.482 29.879 30.300 0.101 0.000 0.851 186 R HN 0.479 nan 8.270 nan 0.000 0.434 187 A N 0.361 123.141 122.820 -0.067 0.000 1.865 187 A HA -0.134 4.185 4.320 -0.000 0.000 0.217 187 A C 2.312 179.789 177.584 -0.178 0.000 1.191 187 A CA 1.874 53.846 52.037 -0.108 0.000 0.623 187 A CB -0.764 18.166 19.000 -0.117 0.000 0.826 187 A HN 0.249 nan 8.150 nan 0.000 0.444 188 V N -0.860 118.857 119.914 -0.329 0.000 2.392 188 V HA -0.319 3.801 4.120 -0.000 0.000 0.249 188 V C 2.695 178.716 176.094 -0.122 0.000 1.059 188 V CA 1.893 64.034 62.300 -0.266 0.000 1.051 188 V CB -1.339 30.277 31.823 -0.344 0.000 0.658 188 V HN 0.827 nan 8.190 nan 0.000 0.455 189 C N 0.666 119.913 119.300 -0.089 0.000 2.429 189 C HA -0.143 4.317 4.460 -0.000 0.000 0.277 189 C C 3.012 177.978 174.990 -0.040 0.000 1.262 189 C CA 1.185 60.178 59.018 -0.040 0.000 1.733 189 C CB -1.035 26.692 27.740 -0.022 0.000 2.010 189 C HN 0.537 nan 8.230 nan 0.000 0.483 190 R N -0.071 120.402 120.500 -0.046 0.000 2.120 190 R HA -0.090 4.250 4.340 -0.000 0.000 0.234 190 R C 2.576 178.855 176.300 -0.034 0.000 1.123 190 R CA 1.435 57.513 56.100 -0.038 0.000 0.975 190 R CB -0.430 29.849 30.300 -0.034 0.000 0.866 190 R HN 0.573 nan 8.270 nan 0.000 0.446 191 R N 0.547 121.021 120.500 -0.043 0.000 2.092 191 R HA -0.088 4.252 4.340 -0.000 0.000 0.231 191 R C 2.116 178.403 176.300 -0.022 0.000 1.119 191 R CA 1.405 57.486 56.100 -0.033 0.000 0.970 191 R CB -0.147 30.128 30.300 -0.043 0.000 0.864 191 R HN 0.226 nan 8.270 nan 0.000 0.440 192 A N 0.654 123.461 122.820 -0.021 0.000 1.898 192 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 192 A C 1.993 179.571 177.584 -0.009 0.000 1.181 192 A CA 1.538 53.571 52.037 -0.007 0.000 0.620 192 A CB -0.539 18.464 19.000 0.005 0.000 0.819 192 A HN 0.552 nan 8.150 nan 0.000 0.442 193 E N -0.038 120.153 120.200 -0.015 0.000 2.038 193 E HA -0.247 4.102 4.350 -0.000 0.000 0.195 193 E C 2.216 178.805 176.600 -0.017 0.000 1.000 193 E CA 1.363 57.752 56.400 -0.017 0.000 0.803 193 E CB -0.168 29.518 29.700 -0.023 0.000 0.750 193 E HN 0.587 nan 8.360 nan 0.000 0.448 194 R N -0.228 120.262 120.500 -0.017 0.000 2.139 194 R HA -0.114 4.226 4.340 -0.000 0.000 0.243 194 R C 2.346 178.639 176.300 -0.013 0.000 1.145 194 R CA 1.102 57.193 56.100 -0.015 0.000 0.976 194 R CB -0.162 30.131 30.300 -0.013 0.000 0.866 194 R HN 0.095 nan 8.270 nan 0.000 0.449 195 R N 0.027 120.521 120.500 -0.011 0.000 2.161 195 R HA 0.035 4.375 4.340 -0.000 0.000 0.213 195 R C 2.150 178.441 176.300 -0.016 0.000 1.055 195 R CA 0.612 56.707 56.100 -0.008 0.000 0.996 195 R CB -0.437 29.862 30.300 -0.000 0.000 0.901 195 R HN 0.111 nan 8.270 nan 0.000 0.456 196 V N 0.496 120.398 119.914 -0.020 0.000 2.591 196 V HA -0.113 4.007 4.120 -0.000 0.000 0.249 196 V C 2.456 178.532 176.094 -0.030 0.000 1.053 196 V CA 0.865 63.147 62.300 -0.031 0.000 1.068 196 V CB -0.263 31.537 31.823 -0.039 0.000 0.689 196 V HN -0.035 nan 8.190 nan 0.000 0.462 197 V N 0.949 120.849 119.914 -0.023 0.000 2.252 197 V HA -0.198 3.921 4.120 -0.000 0.000 0.249 197 V C 0.089 176.171 176.094 -0.021 0.000 1.056 197 V CA 2.856 65.143 62.300 -0.021 0.000 1.022 197 V CB -1.521 30.291 31.823 -0.017 0.000 0.641 197 V HN 0.528 nan 8.190 nan 0.000 0.445 198 P HA -0.090 nan 4.420 nan 0.000 0.220 198 P C 1.668 178.952 177.300 -0.026 0.000 1.148 198 P CA 0.968 64.056 63.100 -0.021 0.000 0.803 198 P CB -0.021 31.667 31.700 -0.020 0.000 0.782 199 L N -1.148 120.056 121.223 -0.032 0.000 2.027 199 L HA -0.071 4.269 4.340 -0.000 0.000 0.206 199 L C 1.210 178.060 176.870 -0.033 0.000 1.074 199 L CA 1.200 56.017 54.840 -0.038 0.000 0.745 199 L CB -1.456 40.574 42.059 -0.048 0.000 0.898 199 L HN -0.205 nan 8.230 nan 0.000 0.433 200 V N 0.031 119.926 119.914 -0.031 0.000 3.096 200 V HA -0.038 4.082 4.120 -0.000 0.000 0.306 200 V C 1.096 177.179 176.094 -0.018 0.000 1.088 200 V CA 0.160 62.446 62.300 -0.023 0.000 1.129 200 V CB 0.988 32.798 31.823 -0.021 0.000 1.014 200 V HN 0.635 nan 8.190 nan 0.000 0.486 201 Q N 0.336 120.127 119.800 -0.014 0.000 4.152 201 Q HA -0.282 4.058 4.340 -0.000 0.000 0.221 201 Q C 1.168 177.160 176.000 -0.014 0.000 2.114 201 Q CA 2.068 57.864 55.803 -0.012 0.000 0.736 201 Q CB -0.995 27.735 28.738 -0.013 0.000 0.635 201 Q HN 0.777 nan 8.270 nan 0.000 0.862 202 M N -0.211 119.379 119.600 -0.018 0.000 2.561 202 M HA 0.136 4.616 4.480 -0.000 0.000 0.238 202 M C 1.140 177.429 176.300 -0.018 0.000 1.131 202 M CA 1.044 56.333 55.300 -0.019 0.000 1.046 202 M CB 0.619 33.204 32.600 -0.024 0.000 1.532 202 M HN 0.503 nan 8.290 nan 0.000 0.497 203 G N 1.038 109.828 108.800 -0.016 0.000 2.233 203 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.270 203 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.270 203 G C 0.579 175.469 174.900 -0.017 0.000 1.011 203 G CA 0.697 45.789 45.100 -0.014 0.000 0.762 203 G HN 0.581 nan 8.290 nan 0.000 0.511 204 E N -0.576 119.610 120.200 -0.024 0.000 2.481 204 E HA 0.076 4.425 4.350 -0.000 0.000 0.195 204 E C 0.474 177.056 176.600 -0.031 0.000 1.047 204 E CA 0.973 57.355 56.400 -0.030 0.000 0.867 204 E CB 0.239 29.914 29.700 -0.042 0.000 0.858 204 E HN 0.507 nan 8.360 nan 0.000 0.513 205 T N 0.092 114.629 114.554 -0.028 0.000 2.933 205 T HA 0.055 4.404 4.350 -0.000 0.000 0.305 205 T C -0.816 173.873 174.700 -0.018 0.000 1.092 205 T CA -0.875 61.206 62.100 -0.031 0.000 1.008 205 T CB 2.188 71.024 68.868 -0.053 0.000 1.102 205 T HN -0.077 nan 8.240 nan 0.000 0.469 206 D N 1.537 121.936 120.400 -0.002 0.000 2.487 206 D HA 0.079 4.719 4.640 -0.000 0.000 0.243 206 D C 1.419 177.726 176.300 0.011 0.000 1.154 206 D CA 0.160 54.177 54.000 0.028 0.000 0.876 206 D CB 1.166 42.022 40.800 0.093 0.000 1.161 206 D HN 0.643 nan 8.370 nan 0.000 0.478 207 A N 4.972 127.805 122.820 0.022 0.000 1.940 207 A HA -0.310 4.010 4.320 -0.000 0.000 0.221 207 A C 1.922 179.526 177.584 0.033 0.000 1.190 207 A CA 2.096 54.144 52.037 0.020 0.000 0.647 207 A CB -0.714 18.301 19.000 0.025 0.000 0.821 207 A HN 0.856 nan 8.150 nan 0.000 0.457 208 N N -0.499 118.253 118.700 0.086 0.000 2.272 208 N HA -0.102 4.638 4.740 -0.000 0.000 0.185 208 N C 1.442 177.010 175.510 0.096 0.000 1.014 208 N CA 1.049 54.198 53.050 0.165 0.000 0.870 208 N CB -0.251 38.428 38.487 0.319 0.000 0.975 208 N HN 0.324 nan 8.380 nan 0.000 0.433 209 V N 1.194 121.013 119.914 -0.159 0.000 2.343 209 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 209 V C 2.343 178.378 176.094 -0.100 0.000 1.051 209 V CA 1.972 64.025 62.300 -0.411 0.000 1.036 209 V CB -0.814 30.729 31.823 -0.466 0.000 0.654 209 V HN 0.371 nan 8.190 nan 0.000 0.451 210 A N -0.027 122.767 122.820 -0.044 0.000 1.873 210 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 210 A C 2.281 179.881 177.584 0.027 0.000 1.186 210 A CA 1.719 53.752 52.037 -0.007 0.000 0.616 210 A CB -0.401 18.592 19.000 -0.012 0.000 0.823 210 A HN 0.539 nan 8.150 nan 0.000 0.442 211 K N -1.279 119.153 120.400 0.054 0.000 2.063 211 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 211 K C 1.848 178.505 176.600 0.095 0.000 1.048 211 K CA 1.673 58.002 56.287 0.069 0.000 0.928 211 K CB -0.498 32.055 32.500 0.089 0.000 0.713 211 K HN 0.510 nan 8.250 nan 0.000 0.442 212 F N 2.319 122.279 119.950 0.017 0.000 2.102 212 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 212 F C 1.949 177.756 175.800 0.012 0.000 1.105 212 F CA 1.318 59.341 58.000 0.038 0.000 1.239 212 F CB -0.263 38.791 39.000 0.088 0.000 0.991 212 F HN -0.125 nan 8.300 nan 0.000 0.474 213 L N 0.187 121.399 121.223 -0.018 0.000 2.046 213 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 213 L C 2.335 179.131 176.870 -0.125 0.000 1.077 213 L CA 1.551 56.326 54.840 -0.109 0.000 0.747 213 L CB -1.002 41.059 42.059 0.004 0.000 0.896 213 L HN 0.255 nan 8.230 nan 0.000 0.432 214 N N 0.693 119.350 118.700 -0.071 0.000 2.069 214 N HA -0.238 4.502 4.740 -0.000 0.000 0.191 214 N C 1.950 177.417 175.510 -0.072 0.000 1.031 214 N CA 1.543 54.560 53.050 -0.056 0.000 0.852 214 N CB -0.037 38.434 38.487 -0.027 0.000 1.018 214 N HN 0.038 nan 8.380 nan 0.000 0.423 215 R N -0.275 120.163 120.500 -0.102 0.000 2.119 215 R HA 0.116 4.456 4.340 -0.000 0.000 0.222 215 R C 1.915 178.149 176.300 -0.110 0.000 1.088 215 R CA 0.342 56.391 56.100 -0.085 0.000 0.984 215 R CB -0.755 29.500 30.300 -0.076 0.000 0.884 215 R HN 0.251 nan 8.270 nan 0.000 0.447 216 L N 0.471 121.528 121.223 -0.277 0.000 2.079 216 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 216 L C 1.957 178.826 176.870 -0.001 0.000 1.081 216 L CA 2.332 57.032 54.840 -0.233 0.000 0.752 216 L CB -0.875 40.911 42.059 -0.456 0.000 0.896 216 L HN 0.365 nan 8.230 nan 0.000 0.433 217 S N -1.911 113.775 115.700 -0.023 0.000 2.423 217 S HA -0.146 4.324 4.470 -0.000 0.000 0.231 217 S C 1.654 176.296 174.600 0.071 0.000 1.014 217 S CA 0.986 59.201 58.200 0.025 0.000 0.965 217 S CB -0.601 62.592 63.200 -0.011 0.000 0.785 217 S HN 0.491 nan 8.310 nan 0.000 0.495 218 D N 0.590 121.028 120.400 0.064 0.000 2.117 218 D HA -0.051 4.589 4.640 -0.000 0.000 0.198 218 D C 1.595 177.996 176.300 0.167 0.000 0.982 218 D CA 1.249 55.312 54.000 0.106 0.000 0.828 218 D CB -0.594 40.251 40.800 0.074 0.000 0.967 218 D HN 0.601 nan 8.370 nan 0.000 0.464 219 Y N 1.593 121.929 120.300 0.060 0.000 2.114 219 Y HA -0.184 4.366 4.550 -0.000 0.000 0.284 219 Y C 2.211 178.141 175.900 0.051 0.000 1.143 219 Y CA 1.442 59.599 58.100 0.095 0.000 1.135 219 Y CB -0.443 38.090 38.460 0.121 0.000 0.980 219 Y HN -0.121 nan 8.280 nan 0.000 0.499 220 L N -1.038 120.264 121.223 0.132 0.000 2.079 220 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 220 L C 2.318 179.106 176.870 -0.137 0.000 1.081 220 L CA 1.513 56.342 54.840 -0.018 0.000 0.752 220 L CB -0.739 41.368 42.059 0.080 0.000 0.896 220 L HN 0.309 nan 8.230 nan 0.000 0.433 221 F N 0.797 120.641 119.950 -0.178 0.000 2.084 221 F HA -0.222 4.305 4.527 0.000 0.000 0.296 221 F C 2.540 178.200 175.800 -0.233 0.000 1.111 221 F CA 2.110 59.994 58.000 -0.194 0.000 1.224 221 F CB -0.556 38.392 39.000 -0.086 0.000 0.991 221 F HN -0.054 nan 8.300 nan 0.000 0.471 222 T N 1.914 116.397 114.554 -0.119 0.000 2.684 222 T HA -0.249 4.101 4.350 -0.000 0.000 0.267 222 T C 2.245 176.687 174.700 -0.430 0.000 1.036 222 T CA 1.684 63.653 62.100 -0.218 0.000 1.148 222 T CB -0.802 68.038 68.868 -0.047 0.000 0.863 222 T HN 0.284 nan 8.240 nan 0.000 0.436 223 L N 0.603 121.449 121.223 -0.627 0.000 2.042 223 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 223 L C 2.892 179.383 176.870 -0.632 0.000 1.076 223 L CA 1.708 56.050 54.840 -0.830 0.000 0.749 223 L CB -0.792 40.693 42.059 -0.956 0.000 0.893 223 L HN 0.325 nan 8.230 nan 0.000 0.432 224 A N 0.077 122.545 122.820 -0.586 0.000 1.873 224 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 224 A C 2.258 179.556 177.584 -0.476 0.000 1.193 224 A CA 1.877 53.563 52.037 -0.585 0.000 0.629 224 A CB -0.575 17.878 19.000 -0.911 0.000 0.826 224 A HN 0.426 nan 8.150 nan 0.000 0.447 225 R N -2.221 117.984 120.500 -0.492 0.000 2.080 225 R HA -0.185 4.155 4.340 -0.000 0.000 0.236 225 R C 2.227 178.368 176.300 -0.266 0.000 1.137 225 R CA 1.805 57.693 56.100 -0.353 0.000 0.943 225 R CB -0.734 29.348 30.300 -0.363 0.000 0.846 225 R HN 0.690 nan 8.270 nan 0.000 0.431 226 Y N 1.432 121.489 120.300 -0.405 0.000 2.151 226 Y HA -0.310 4.240 4.550 -0.000 0.000 0.284 226 Y C 2.287 177.954 175.900 -0.387 0.000 1.166 226 Y CA 1.573 59.447 58.100 -0.376 0.000 1.163 226 Y CB -0.384 37.747 38.460 -0.548 0.000 0.974 226 Y HN 0.102 nan 8.280 nan 0.000 0.511 227 A N 0.354 122.871 122.820 -0.505 0.000 1.898 227 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 227 A C 2.440 179.792 177.584 -0.387 0.000 1.181 227 A CA 1.847 53.552 52.037 -0.552 0.000 0.620 227 A CB -1.516 17.142 19.000 -0.570 0.000 0.819 227 A HN 0.623 nan 8.150 nan 0.000 0.442 228 A N -0.500 122.138 122.820 -0.304 0.000 1.902 228 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 228 A C 2.293 179.755 177.584 -0.203 0.000 1.181 228 A CA 1.927 53.839 52.037 -0.209 0.000 0.623 228 A CB -0.583 18.321 19.000 -0.160 0.000 0.818 228 A HN 0.629 nan 8.150 nan 0.000 0.443 229 M N -0.840 118.617 119.600 -0.239 0.000 2.108 229 M HA -0.178 4.302 4.480 -0.000 0.000 0.261 229 M C 1.490 177.654 176.300 -0.228 0.000 1.066 229 M CA 1.859 57.035 55.300 -0.207 0.000 1.107 229 M CB -0.157 32.324 32.600 -0.197 0.000 1.356 229 M HN 0.161 nan 8.290 nan 0.000 0.406 230 K N 0.290 120.483 120.400 -0.345 0.000 2.288 230 K HA -0.055 4.264 4.320 -0.000 0.000 0.201 230 K C 1.419 177.914 176.600 -0.175 0.000 1.048 230 K CA 1.016 57.125 56.287 -0.295 0.000 0.956 230 K CB -0.214 32.021 32.500 -0.442 0.000 0.746 230 K HN 0.600 nan 8.250 nan 0.000 0.461 231 E N -0.065 120.034 120.200 -0.168 0.000 2.474 231 E HA 0.043 4.393 4.350 -0.000 0.000 0.194 231 E C 0.262 176.811 176.600 -0.085 0.000 1.041 231 E CA 0.047 56.384 56.400 -0.106 0.000 0.874 231 E CB 0.230 29.868 29.700 -0.103 0.000 0.914 231 E HN 0.350 nan 8.360 nan 0.000 0.498 232 G N 2.661 111.402 108.800 -0.098 0.000 2.350 232 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.298 232 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.298 232 G C 0.544 175.406 174.900 -0.063 0.000 1.037 232 G CA 0.648 45.704 45.100 -0.074 0.000 1.074 232 G HN 0.269 nan 8.290 nan 0.000 0.511 233 N N -0.053 118.603 118.700 -0.073 0.000 2.305 233 N HA -0.014 4.726 4.740 -0.000 0.000 0.179 233 N C 0.787 176.268 175.510 -0.047 0.000 1.019 233 N CA 1.242 54.257 53.050 -0.058 0.000 0.869 233 N CB -0.021 38.428 38.487 -0.065 0.000 1.000 233 N HN 0.714 nan 8.380 nan 0.000 0.431 234 Q N 1.507 121.276 119.800 -0.052 0.000 2.486 234 Q HA -0.128 4.212 4.340 -0.000 0.000 0.277 234 Q C -1.012 174.968 176.000 -0.034 0.000 1.324 234 Q CA 0.389 56.168 55.803 -0.040 0.000 0.738 234 Q CB -0.349 28.372 28.738 -0.028 0.000 0.849 234 Q HN 0.512 nan 8.270 nan 0.000 0.311 235 E N 2.311 122.488 120.200 -0.038 0.000 2.390 235 E HA 0.345 4.695 4.350 -0.000 0.000 0.261 235 E C -0.330 176.259 176.600 -0.017 0.000 1.076 235 E CA -0.459 55.921 56.400 -0.033 0.000 0.905 235 E CB 0.756 30.428 29.700 -0.046 0.000 0.984 235 E HN 0.113 nan 8.360 nan 0.000 0.427 236 K N 1.161 121.554 120.400 -0.013 0.000 2.237 236 K HA 0.328 4.647 4.320 -0.000 0.000 0.270 236 K C -0.448 176.174 176.600 0.036 0.000 1.015 236 K CA -0.137 56.154 56.287 0.007 0.000 0.949 236 K CB 0.501 33.004 32.500 0.006 0.000 0.976 236 K HN 0.382 nan 8.250 nan 0.000 0.472 237 I N 1.727 122.332 120.570 0.058 0.000 2.603 237 I HA 0.244 4.414 4.170 -0.000 0.000 0.300 237 I C -0.502 175.708 176.117 0.156 0.000 1.017 237 I CA -1.273 60.097 61.300 0.117 0.000 1.098 237 I CB 1.145 39.199 38.000 0.090 0.000 1.279 237 I HN 0.430 nan 8.210 nan 0.000 0.437 238 Y N 5.821 126.212 120.300 0.151 0.000 2.610 238 Y HA 0.369 4.919 4.550 0.000 0.000 0.332 238 Y C -0.209 175.726 175.900 0.057 0.000 1.201 238 Y CA 0.154 58.325 58.100 0.117 0.000 1.465 238 Y CB 0.541 39.078 38.460 0.128 0.000 1.283 238 Y HN 0.608 nan 8.280 nan 0.000 0.563 239 M N 7.087 126.163 119.600 -0.873 0.000 2.277 239 M HA 0.303 4.783 4.480 -0.000 0.000 0.282 239 M C -1.412 174.376 176.300 -0.854 0.000 1.074 239 M CA -0.718 54.172 55.300 -0.684 0.000 0.954 239 M CB 1.424 33.856 32.600 -0.279 0.000 1.672 239 M HN 0.752 nan 8.290 nan 0.000 0.471 240 K N 0.000 120.042 120.400 -0.596 0.000 2.780 240 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 240 K CA 0.000 56.112 56.287 -0.292 0.000 0.838 240 K CB 0.000 32.463 32.500 -0.061 0.000 1.064 240 K HN 0.000 nan 8.250 nan 0.000 0.543