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 1dza_1_A DATA FIRST_RESID 101 DATA SEQUENCE KESAAAKFER QHMDSGNXXX XXSTYcNQMM RRRNMTQGRc KPVNTFVHES DATA SEQUENCE LVDVQNVcFQ EKVTcKNGQG NcYKSNSSMH ITDcRLTNGS RYPNcAYRTS DATA SEQUENCE PKERHIIVAc EGSPYVPVHF DASVE 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 101 K HA 0.000 nan 4.320 nan 0.000 0.191 101 K C 0.000 176.610 176.600 0.017 0.000 0.988 101 K CA 0.000 56.295 56.287 0.014 0.000 0.838 101 K CB 0.000 32.506 32.500 0.011 0.000 1.064 102 E N 2.361 122.573 120.200 0.019 0.000 2.185 102 E HA 0.270 4.629 4.350 0.015 0.000 0.261 102 E C -0.755 175.864 176.600 0.032 0.000 0.879 102 E CA -0.476 55.938 56.400 0.025 0.000 0.756 102 E CB 1.375 31.089 29.700 0.023 0.000 1.152 102 E HN 0.191 nan 8.360 nan 0.000 0.416 103 S N 2.887 118.609 115.700 0.037 0.000 2.608 103 S HA 0.270 4.749 4.470 0.015 0.000 0.261 103 S C 1.278 175.911 174.600 0.055 0.000 1.314 103 S CA 0.066 58.290 58.200 0.040 0.000 0.992 103 S CB 1.559 64.782 63.200 0.039 0.000 0.935 103 S HN 0.627 nan 8.310 nan 0.000 0.564 104 A N 1.767 124.618 122.820 0.053 0.000 1.902 104 A HA 0.162 4.490 4.320 0.015 0.000 0.217 104 A C 2.435 180.084 177.584 0.108 0.000 1.181 104 A CA 1.794 53.875 52.037 0.073 0.000 0.623 104 A CB -1.728 17.300 19.000 0.046 0.000 0.818 104 A HN 1.374 nan 8.150 nan 0.000 0.443 105 A N -0.091 122.775 122.820 0.077 0.000 1.902 105 A HA 0.138 4.467 4.320 0.015 0.000 0.217 105 A C 2.510 180.191 177.584 0.161 0.000 1.181 105 A CA 2.165 54.263 52.037 0.102 0.000 0.623 105 A CB -1.044 17.987 19.000 0.052 0.000 0.818 105 A HN 1.087 nan 8.150 nan 0.000 0.443 106 A N -0.275 122.610 122.820 0.109 0.000 1.933 106 A HA -0.174 4.155 4.320 0.015 0.000 0.218 106 A C 2.130 179.773 177.584 0.099 0.000 1.175 106 A CA 2.001 54.096 52.037 0.096 0.000 0.628 106 A CB -0.457 18.579 19.000 0.061 0.000 0.814 106 A HN 0.577 nan 8.150 nan 0.000 0.444 107 K N -1.408 119.055 120.400 0.105 0.000 2.057 107 K HA -0.181 4.148 4.320 0.015 0.000 0.207 107 K C 1.814 178.479 176.600 0.108 0.000 1.049 107 K CA 1.717 58.056 56.287 0.086 0.000 0.931 107 K CB -0.346 32.209 32.500 0.091 0.000 0.714 107 K HN 0.421 nan 8.250 nan 0.000 0.440 108 F N 2.103 122.100 119.950 0.078 0.000 2.102 108 F HA -0.187 4.347 4.527 0.012 0.000 0.298 108 F C 2.273 178.142 175.800 0.114 0.000 1.105 108 F CA 2.109 60.204 58.000 0.158 0.000 1.239 108 F CB -0.272 38.813 39.000 0.141 0.000 0.991 108 F HN 0.193 nan 8.300 nan 0.000 0.474 109 E N 0.264 120.567 120.200 0.173 0.000 2.085 109 E HA -0.302 4.057 4.350 0.015 0.000 0.194 109 E C 2.509 179.076 176.600 -0.054 0.000 0.994 109 E CA 1.461 57.894 56.400 0.055 0.000 0.801 109 E CB -0.331 29.446 29.700 0.128 0.000 0.743 109 E HN 0.451 nan 8.360 nan 0.000 0.453 110 R N 0.069 120.542 120.500 -0.044 0.000 2.081 110 R HA -0.172 4.177 4.340 0.015 0.000 0.235 110 R C 2.304 178.520 176.300 -0.140 0.000 1.131 110 R CA 1.972 58.037 56.100 -0.059 0.000 0.960 110 R CB -0.045 30.232 30.300 -0.039 0.000 0.856 110 R HN 0.296 nan 8.270 nan 0.000 0.436 111 Q N -1.538 118.055 119.800 -0.347 0.000 2.187 111 Q HA -0.078 4.271 4.340 0.015 0.000 0.199 111 Q C 0.901 176.234 176.000 -1.111 0.000 0.957 111 Q CA 0.873 56.236 55.803 -0.734 0.000 0.857 111 Q CB 0.420 28.548 28.738 -1.017 0.000 0.929 111 Q HN 0.582 nan 8.270 nan 0.000 0.453 112 H N -2.230 116.539 119.070 -0.502 0.000 3.535 112 H HA 0.258 4.822 4.556 0.014 0.000 0.260 112 H C 0.018 175.161 175.328 -0.309 0.000 1.173 112 H CA 0.005 55.664 56.048 -0.648 0.000 1.168 112 H CB 0.943 30.103 29.762 -1.003 0.000 1.568 112 H HN 0.084 nan 8.280 nan 0.000 0.602 113 M N 1.070 120.637 119.600 -0.056 0.000 2.300 113 M HA 0.255 4.744 4.480 0.015 0.000 0.348 113 M C -0.561 175.815 176.300 0.127 0.000 1.151 113 M CA -0.178 55.151 55.300 0.049 0.000 1.046 113 M CB 1.839 34.474 32.600 0.058 0.000 1.647 113 M HN -0.019 nan 8.290 nan 0.000 0.451 114 D N 0.736 121.212 120.400 0.127 0.000 3.118 114 D HA 0.136 4.784 4.640 0.015 0.000 0.259 114 D C 0.623 177.058 176.300 0.224 0.000 1.292 114 D CA 0.029 54.121 54.000 0.153 0.000 0.784 114 D CB 0.632 41.530 40.800 0.163 0.000 1.413 114 D HN 0.561 nan 8.370 nan 0.000 0.583 115 S N -0.959 114.827 115.700 0.144 0.000 2.522 115 S HA 0.059 4.538 4.470 0.015 0.000 0.227 115 S C 2.042 176.694 174.600 0.086 0.000 0.986 115 S CA 0.715 58.997 58.200 0.137 0.000 0.929 115 S CB 0.220 63.481 63.200 0.102 0.000 0.769 115 S HN 0.284 nan 8.310 nan 0.000 0.529 116 G N 1.161 109.999 108.800 0.064 0.000 2.421 116 G HA2 0.095 4.063 3.960 0.015 0.000 0.217 116 G HA3 0.095 4.063 3.960 0.015 0.000 0.217 116 G C 0.550 175.442 174.900 -0.013 0.000 1.143 116 G CA 0.142 45.255 45.100 0.021 0.000 0.784 116 G HN 0.553 nan 8.290 nan 0.000 0.541 124 T N -0.416 114.186 114.554 0.081 0.000 3.105 124 T HA 0.262 4.621 4.350 0.015 0.000 0.253 124 T C 1.214 175.953 174.700 0.065 0.000 1.047 124 T CA 0.420 62.561 62.100 0.069 0.000 0.944 124 T CB -0.292 68.598 68.868 0.036 0.000 1.016 124 T HN 0.471 nan 8.240 nan 0.000 0.544 125 Y N 1.405 121.689 120.300 -0.026 0.000 2.097 125 Y HA -0.179 4.380 4.550 0.015 0.000 0.282 125 Y C 2.406 178.256 175.900 -0.083 0.000 1.152 125 Y CA 1.317 59.376 58.100 -0.068 0.000 1.136 125 Y CB -0.833 37.585 38.460 -0.070 0.000 0.975 125 Y HN 0.356 nan 8.280 nan 0.000 0.498 126 c N 0.945 119.566 118.600 0.035 0.000 2.446 126 c HA -0.165 4.414 4.570 0.015 0.000 0.277 126 c C 2.515 176.510 174.090 -0.159 0.000 1.275 126 c CA 1.243 57.512 56.329 -0.100 0.000 1.727 126 c CB -1.376 41.190 42.510 0.093 0.000 2.010 126 c HN 0.641 nan 8.230 nan 0.000 0.486 127 N N 0.772 119.479 118.700 0.012 0.000 2.104 127 N HA -0.147 4.602 4.740 0.015 0.000 0.190 127 N C 1.815 177.295 175.510 -0.050 0.000 1.024 127 N CA 1.369 54.459 53.050 0.068 0.000 0.853 127 N CB -0.479 38.064 38.487 0.093 0.000 1.008 127 N HN 0.673 nan 8.380 nan 0.000 0.424 128 Q N -0.411 119.312 119.800 -0.128 0.000 2.049 128 Q HA 0.054 4.403 4.340 0.015 0.000 0.198 128 Q C 1.935 177.785 176.000 -0.250 0.000 0.971 128 Q CA 0.857 56.562 55.803 -0.163 0.000 0.833 128 Q CB -0.034 28.602 28.738 -0.171 0.000 0.896 128 Q HN 0.295 nan 8.270 nan 0.000 0.434 129 M N -0.059 119.272 119.600 -0.447 0.000 2.132 129 M HA -0.089 4.400 4.480 0.015 0.000 0.263 129 M C 2.098 178.235 176.300 -0.270 0.000 1.065 129 M CA 1.255 56.228 55.300 -0.546 0.000 1.122 129 M CB -0.666 31.229 32.600 -1.176 0.000 1.365 129 M HN 0.290 nan 8.290 nan 0.000 0.411 130 M N -0.782 118.673 119.600 -0.242 0.000 2.159 130 M HA -0.170 4.319 4.480 0.015 0.000 0.263 130 M C 2.181 178.430 176.300 -0.086 0.000 1.063 130 M CA 1.508 56.693 55.300 -0.192 0.000 1.110 130 M CB -1.278 30.992 32.600 -0.550 0.000 1.374 130 M HN 0.305 nan 8.290 nan 0.000 0.411 131 R N -0.077 120.383 120.500 -0.066 0.000 2.062 131 R HA -0.072 4.277 4.340 0.015 0.000 0.229 131 R C 2.277 178.556 176.300 -0.035 0.000 1.128 131 R CA 0.973 57.064 56.100 -0.015 0.000 0.960 131 R CB 0.096 30.394 30.300 -0.003 0.000 0.855 131 R HN 0.145 nan 8.270 nan 0.000 0.432 132 R N 0.345 120.799 120.500 -0.075 0.000 2.148 132 R HA 0.005 4.353 4.340 0.015 0.000 0.227 132 R C 1.503 177.766 176.300 -0.061 0.000 1.103 132 R CA 0.815 56.870 56.100 -0.074 0.000 0.983 132 R CB -0.149 30.083 30.300 -0.112 0.000 0.874 132 R HN 0.175 nan 8.270 nan 0.000 0.451 133 R N 0.920 121.385 120.500 -0.058 0.000 2.356 133 R HA 0.096 4.445 4.340 0.015 0.000 0.234 133 R C -0.184 176.096 176.300 -0.034 0.000 0.929 133 R CA -0.274 55.807 56.100 -0.032 0.000 1.084 133 R CB -0.518 29.800 30.300 0.030 0.000 1.105 133 R HN 0.092 nan 8.270 nan 0.000 0.515 134 N N 0.052 118.736 118.700 -0.027 0.000 2.780 134 N HA -0.163 4.586 4.740 0.015 0.000 0.248 134 N C 0.008 175.504 175.510 -0.023 0.000 1.102 134 N CA 0.814 53.852 53.050 -0.019 0.000 0.697 134 N CB -1.312 37.162 38.487 -0.021 0.000 1.028 134 N HN 0.300 nan 8.380 nan 0.000 0.554 135 M N -1.017 118.571 119.600 -0.020 0.000 2.475 135 M HA 0.123 4.612 4.480 0.015 0.000 0.283 135 M C 0.838 177.165 176.300 0.045 0.000 1.165 135 M CA 0.470 55.760 55.300 -0.017 0.000 0.976 135 M CB 0.423 32.982 32.600 -0.068 0.000 1.428 135 M HN 0.258 nan 8.290 nan 0.000 0.495 136 T N -3.447 111.147 114.554 0.066 0.000 3.339 136 T HA 0.228 4.587 4.350 0.015 0.000 0.292 136 T C 0.216 174.975 174.700 0.098 0.000 1.012 136 T CA -0.499 61.684 62.100 0.139 0.000 0.937 136 T CB 0.170 69.161 68.868 0.205 0.000 1.164 136 T HN 0.030 nan 8.240 nan 0.000 0.509 137 Q N 1.661 121.458 119.800 -0.005 0.000 2.641 137 Q HA 0.379 4.727 4.340 0.015 0.000 0.225 137 Q C 1.481 177.306 176.000 -0.291 0.000 1.309 137 Q CA 0.844 56.596 55.803 -0.085 0.000 0.935 137 Q CB 0.062 28.764 28.738 -0.060 0.000 1.557 137 Q HN 0.863 nan 8.270 nan 0.000 0.563 138 G N 2.237 110.582 108.800 -0.758 0.000 2.234 138 G HA2 -0.315 3.654 3.960 0.015 0.000 0.260 138 G HA3 -0.315 3.654 3.960 0.015 0.000 0.260 138 G C 0.340 174.781 174.900 -0.766 0.000 0.987 138 G CA 0.517 44.843 45.100 -1.290 0.000 0.625 138 G HN 0.481 nan 8.290 nan 0.000 0.532 139 R N -0.675 119.636 120.500 -0.315 0.000 2.566 139 R HA 0.507 4.856 4.340 0.015 0.000 0.271 139 R C -0.814 175.522 176.300 0.060 0.000 1.071 139 R CA -0.340 55.725 56.100 -0.060 0.000 0.915 139 R CB 0.785 31.057 30.300 -0.046 0.000 1.228 139 R HN 0.220 nan 8.270 nan 0.000 0.449 140 c N 3.965 122.636 118.600 0.119 0.000 2.349 140 c HA 0.241 4.820 4.570 0.015 0.000 0.348 140 c C 0.550 174.733 174.090 0.156 0.000 1.223 140 c CA -0.562 55.865 56.329 0.163 0.000 1.746 140 c CB -0.190 42.372 42.510 0.087 0.000 2.360 140 c HN 0.680 nan 8.230 nan 0.000 0.533 141 K N 5.044 125.558 120.400 0.190 0.000 2.436 141 K HA 0.043 4.372 4.320 0.015 0.000 0.282 141 K C -1.425 175.304 176.600 0.216 0.000 1.044 141 K CA -0.671 55.703 56.287 0.145 0.000 1.028 141 K CB 0.742 33.292 32.500 0.083 0.000 0.919 141 K HN 0.354 nan 8.250 nan 0.000 0.474 142 P HA -0.140 nan 4.420 nan 0.000 0.215 142 P C -0.357 177.049 177.300 0.178 0.000 1.157 142 P CA 0.721 63.896 63.100 0.124 0.000 0.868 142 P CB 0.252 31.993 31.700 0.069 0.000 0.788 143 V N -0.769 119.227 119.914 0.138 0.000 2.709 143 V HA 0.543 4.672 4.120 0.015 0.000 0.308 143 V C -0.637 175.479 176.094 0.037 0.000 1.062 143 V CA -0.589 61.775 62.300 0.107 0.000 0.901 143 V CB 1.853 33.724 31.823 0.081 0.000 1.003 143 V HN -0.018 nan 8.190 nan 0.000 0.425 144 N N 1.102 119.777 118.700 -0.043 0.000 2.431 144 N HA 0.569 5.318 4.740 0.015 0.000 0.275 144 N C -1.265 174.043 175.510 -0.338 0.000 1.091 144 N CA -0.264 52.660 53.050 -0.209 0.000 0.922 144 N CB 2.393 40.669 38.487 -0.351 0.000 1.666 144 N HN 0.639 nan 8.380 nan 0.000 0.484 145 T N 2.407 116.653 114.554 -0.514 0.000 2.829 145 T HA 0.545 4.904 4.350 0.015 0.000 0.280 145 T C -1.041 173.172 174.700 -0.812 0.000 0.999 145 T CA -0.174 61.541 62.100 -0.643 0.000 0.983 145 T CB 0.308 68.569 68.868 -1.013 0.000 0.968 145 T HN 0.248 nan 8.240 nan 0.000 0.446 146 F N 1.453 121.202 119.950 -0.334 0.000 2.450 146 F HA 0.615 5.149 4.527 0.013 0.000 0.332 146 F C 0.020 175.510 175.800 -0.518 0.000 1.093 146 F CA -0.982 56.820 58.000 -0.330 0.000 1.003 146 F CB 1.507 40.436 39.000 -0.119 0.000 1.151 146 F HN 0.167 nan 8.300 nan 0.000 0.474 147 V N 3.083 122.843 119.914 -0.257 0.000 2.417 147 V HA 0.255 4.384 4.120 0.015 0.000 0.291 147 V C -0.142 175.798 176.094 -0.257 0.000 1.024 147 V CA -0.791 61.358 62.300 -0.251 0.000 0.861 147 V CB 1.271 33.093 31.823 -0.002 0.000 0.985 147 V HN 0.676 nan 8.190 nan 0.000 0.436 148 H N 3.055 122.194 119.070 0.114 0.000 2.539 148 H HA 0.446 5.009 4.556 0.012 0.000 0.293 148 H C -0.043 175.339 175.328 0.090 0.000 1.156 148 H CA -0.229 55.867 56.048 0.080 0.000 1.012 148 H CB 0.342 30.124 29.762 0.033 0.000 1.600 148 H HN 0.601 nan 8.280 nan 0.000 0.538 149 E N 0.796 121.091 120.200 0.158 0.000 2.299 149 E HA 0.242 4.600 4.350 0.015 0.000 0.260 149 E C 0.214 176.885 176.600 0.119 0.000 0.944 149 E CA -0.751 55.733 56.400 0.140 0.000 0.815 149 E CB 1.920 31.700 29.700 0.134 0.000 1.252 149 E HN 0.267 nan 8.360 nan 0.000 0.418 150 S N 0.201 115.962 115.700 0.101 0.000 2.573 150 S HA -0.013 4.465 4.470 0.015 0.000 0.277 150 S C 1.165 175.829 174.600 0.106 0.000 1.346 150 S CA -0.507 57.748 58.200 0.091 0.000 1.034 150 S CB 0.537 63.781 63.200 0.074 0.000 0.879 150 S HN 0.518 nan 8.310 nan 0.000 0.528 151 L N 3.354 124.641 121.223 0.107 0.000 2.083 151 L HA -0.032 4.316 4.340 0.015 0.000 0.209 151 L C 2.304 179.236 176.870 0.104 0.000 1.083 151 L CA 1.552 56.468 54.840 0.126 0.000 0.752 151 L CB -0.873 41.258 42.059 0.120 0.000 0.899 151 L HN 0.727 nan 8.230 nan 0.000 0.433 152 V N -0.229 119.735 119.914 0.084 0.000 2.343 152 V HA -0.293 3.836 4.120 0.015 0.000 0.247 152 V C 2.267 178.408 176.094 0.077 0.000 1.051 152 V CA 1.963 64.307 62.300 0.074 0.000 1.036 152 V CB -0.788 31.073 31.823 0.062 0.000 0.654 152 V HN 0.443 nan 8.190 nan 0.000 0.451 153 D N -0.098 120.351 120.400 0.081 0.000 2.117 153 D HA -0.116 4.532 4.640 0.015 0.000 0.197 153 D C 2.147 178.496 176.300 0.081 0.000 0.987 153 D CA 1.191 55.239 54.000 0.080 0.000 0.829 153 D CB -0.273 40.577 40.800 0.083 0.000 0.961 153 D HN 0.316 nan 8.370 nan 0.000 0.460 154 V N 0.777 120.750 119.914 0.099 0.000 2.358 154 V HA -0.232 3.897 4.120 0.015 0.000 0.246 154 V C 2.408 178.513 176.094 0.018 0.000 1.047 154 V CA 1.481 63.843 62.300 0.103 0.000 1.035 154 V CB -0.542 31.408 31.823 0.211 0.000 0.658 154 V HN 0.194 nan 8.190 nan 0.000 0.452 155 Q N 0.056 119.866 119.800 0.015 0.000 2.181 155 Q HA -0.212 4.136 4.340 0.015 0.000 0.205 155 Q C 2.018 177.993 176.000 -0.042 0.000 0.980 155 Q CA 1.507 57.280 55.803 -0.050 0.000 0.862 155 Q CB -0.265 28.480 28.738 0.013 0.000 0.905 155 Q HN 0.592 nan 8.270 nan 0.000 0.429 156 N N -0.157 118.576 118.700 0.054 0.000 2.459 156 N HA -0.071 4.678 4.740 0.015 0.000 0.181 156 N C 1.515 177.055 175.510 0.051 0.000 1.046 156 N CA 0.475 53.615 53.050 0.150 0.000 0.904 156 N CB 0.098 38.673 38.487 0.146 0.000 0.964 156 N HN 0.062 nan 8.380 nan 0.000 0.444 157 V N 0.218 120.106 119.914 -0.043 0.000 2.594 157 V HA -0.230 3.898 4.120 0.015 0.000 0.253 157 V C 2.117 178.060 176.094 -0.252 0.000 1.069 157 V CA 0.979 63.239 62.300 -0.068 0.000 1.082 157 V CB -0.751 31.049 31.823 -0.040 0.000 0.680 157 V HN 0.369 nan 8.190 nan 0.000 0.469 158 c N -0.275 117.980 118.600 -0.575 0.000 2.430 158 c HA -0.045 4.533 4.570 0.015 0.000 0.288 158 c C 1.771 174.955 174.090 -1.509 0.000 1.448 158 c CA 0.455 56.062 56.329 -1.204 0.000 1.784 158 c CB -1.648 40.118 42.510 -1.240 0.000 1.776 158 c HN 0.583 nan 8.230 nan 0.000 0.547 159 F N 0.024 119.804 119.950 -0.284 0.000 2.668 159 F HA 0.225 4.759 4.527 0.012 0.000 0.301 159 F C 1.498 177.288 175.800 -0.015 0.000 1.106 159 F CA -0.248 57.668 58.000 -0.140 0.000 1.289 159 F CB -0.539 38.420 39.000 -0.069 0.000 1.006 159 F HN 0.290 nan 8.300 nan 0.000 0.535 160 Q N 0.073 119.933 119.800 0.100 0.000 3.073 160 Q HA 0.164 4.513 4.340 0.015 0.000 0.219 160 Q C 0.129 176.264 176.000 0.225 0.000 1.167 160 Q CA -0.676 55.225 55.803 0.163 0.000 0.334 160 Q CB 0.172 28.982 28.738 0.120 0.000 5.769 160 Q HN 0.159 nan 8.270 nan 0.000 0.319 161 E N 1.585 121.887 120.200 0.170 0.000 2.152 161 E HA 0.088 4.447 4.350 0.015 0.000 0.285 161 E C -1.072 175.560 176.600 0.054 0.000 1.043 161 E CA -0.118 56.342 56.400 0.100 0.000 0.839 161 E CB 0.532 30.249 29.700 0.028 0.000 1.069 161 E HN 0.121 nan 8.360 nan 0.000 0.399 162 K N 2.798 123.199 120.400 0.002 0.000 2.412 162 K HA 0.160 4.489 4.320 0.015 0.000 0.281 162 K C -0.162 176.305 176.600 -0.222 0.000 1.027 162 K CA -0.159 55.970 56.287 -0.263 0.000 0.989 162 K CB 0.932 33.331 32.500 -0.168 0.000 0.935 162 K HN 0.392 nan 8.250 nan 0.000 0.475 163 V N -0.984 118.746 119.914 -0.307 0.000 3.188 163 V HA 0.390 4.519 4.120 0.015 0.000 0.305 163 V C -0.299 175.679 176.094 -0.194 0.000 1.232 163 V CA -1.111 61.075 62.300 -0.191 0.000 1.043 163 V CB 1.886 33.624 31.823 -0.141 0.000 1.068 163 V HN 0.659 nan 8.190 nan 0.000 0.439 164 T N 1.593 116.070 114.554 -0.128 0.000 2.907 164 T HA 0.366 4.725 4.350 0.015 0.000 0.298 164 T C 0.230 174.873 174.700 -0.095 0.000 1.017 164 T CA 0.039 62.076 62.100 -0.106 0.000 1.118 164 T CB 0.533 69.357 68.868 -0.073 0.000 0.948 164 T HN 0.981 nan 8.240 nan 0.000 0.531 165 c N 3.255 121.805 118.600 -0.083 0.000 2.580 165 c HA 0.190 4.769 4.570 0.015 0.000 0.371 165 c C 2.254 176.324 174.090 -0.033 0.000 1.308 165 c CA -0.850 55.447 56.329 -0.055 0.000 2.428 165 c CB 0.284 42.769 42.510 -0.042 0.000 2.529 165 c HN 0.858 nan 8.230 nan 0.000 0.657 166 K N 1.711 122.107 120.400 -0.008 0.000 2.152 166 K HA -0.147 4.182 4.320 0.015 0.000 0.206 166 K C 1.455 178.053 176.600 -0.004 0.000 1.048 166 K CA 1.892 58.181 56.287 0.003 0.000 0.933 166 K CB -0.586 31.935 32.500 0.035 0.000 0.721 166 K HN 0.861 nan 8.250 nan 0.000 0.447 167 N N -1.041 117.650 118.700 -0.015 0.000 2.461 167 N HA -0.027 4.721 4.740 0.015 0.000 0.188 167 N C 1.002 176.495 175.510 -0.029 0.000 1.134 167 N CA 0.607 53.642 53.050 -0.026 0.000 0.878 167 N CB 0.396 38.855 38.487 -0.047 0.000 0.972 167 N HN 0.114 nan 8.380 nan 0.000 0.456 168 G N -0.005 108.777 108.800 -0.031 0.000 2.195 168 G HA2 -0.295 3.674 3.960 0.015 0.000 0.246 168 G HA3 -0.295 3.674 3.960 0.015 0.000 0.246 168 G C -0.117 174.760 174.900 -0.038 0.000 0.984 168 G CA -0.136 44.944 45.100 -0.033 0.000 0.633 168 G HN 0.450 nan 8.290 nan 0.000 0.525 169 Q N -0.259 119.516 119.800 -0.042 0.000 2.417 169 Q HA 0.462 4.810 4.340 0.015 0.000 0.241 169 Q C 1.518 177.484 176.000 -0.055 0.000 1.008 169 Q CA 0.287 56.065 55.803 -0.041 0.000 0.901 169 Q CB 0.921 29.635 28.738 -0.039 0.000 1.259 169 Q HN 0.377 nan 8.270 nan 0.000 0.489 170 G N 1.098 109.867 108.800 -0.052 0.000 3.042 170 G HA2 -0.105 3.864 3.960 0.015 0.000 0.212 170 G HA3 -0.105 3.864 3.960 0.015 0.000 0.212 170 G C 0.449 175.277 174.900 -0.121 0.000 1.166 170 G CA -0.177 44.874 45.100 -0.081 0.000 0.767 170 G HN 0.674 nan 8.290 nan 0.000 0.546 171 N N 0.460 119.113 118.700 -0.077 0.000 2.597 171 N HA 0.133 4.882 4.740 0.015 0.000 0.269 171 N C -0.480 174.948 175.510 -0.138 0.000 1.204 171 N CA -0.384 52.645 53.050 -0.034 0.000 0.947 171 N CB -0.512 38.042 38.487 0.112 0.000 1.258 171 N HN -0.061 nan 8.380 nan 0.000 0.508 172 c N 0.461 118.847 118.600 -0.357 0.000 2.529 172 c HA 0.609 5.188 4.570 0.015 0.000 0.329 172 c C -0.859 172.831 174.090 -0.667 0.000 1.194 172 c CA -0.520 55.617 56.329 -0.320 0.000 1.779 172 c CB 0.192 42.593 42.510 -0.181 0.000 2.322 172 c HN 0.469 nan 8.230 nan 0.000 0.500 173 Y N 0.842 121.076 120.300 -0.110 0.000 2.421 173 Y HA 0.469 5.029 4.550 0.016 0.000 0.339 173 Y C -0.050 175.788 175.900 -0.104 0.000 0.996 173 Y CA -0.615 57.428 58.100 -0.095 0.000 1.046 173 Y CB 1.285 39.676 38.460 -0.114 0.000 1.226 173 Y HN 0.526 nan 8.280 nan 0.000 0.445 174 K N 2.286 122.708 120.400 0.036 0.000 2.185 174 K HA 0.535 4.864 4.320 0.015 0.000 0.269 174 K C -0.198 176.440 176.600 0.064 0.000 0.987 174 K CA -0.576 55.716 56.287 0.009 0.000 0.865 174 K CB 0.943 33.420 32.500 -0.038 0.000 1.090 174 K HN 0.772 nan 8.250 nan 0.000 0.450 175 S N 3.109 118.864 115.700 0.092 0.000 2.562 175 S HA 0.064 4.543 4.470 0.015 0.000 0.281 175 S C 0.644 175.370 174.600 0.209 0.000 1.333 175 S CA -0.513 57.766 58.200 0.132 0.000 1.052 175 S CB 0.922 64.194 63.200 0.119 0.000 0.884 175 S HN 0.702 nan 8.310 nan 0.000 0.506 176 N N 1.431 120.226 118.700 0.159 0.000 2.354 176 N HA 0.033 4.782 4.740 0.015 0.000 0.179 176 N C -0.037 175.608 175.510 0.225 0.000 1.021 176 N CA 0.550 53.694 53.050 0.156 0.000 0.887 176 N CB -0.131 38.416 38.487 0.100 0.000 0.974 176 N HN 0.605 nan 8.380 nan 0.000 0.437 177 S N -0.060 115.736 115.700 0.160 0.000 2.593 177 S HA 0.352 4.831 4.470 0.015 0.000 0.297 177 S C 0.178 174.689 174.600 -0.149 0.000 1.112 177 S CA -0.927 57.300 58.200 0.046 0.000 1.043 177 S CB 2.084 65.298 63.200 0.024 0.000 1.054 177 S HN 0.264 nan 8.310 nan 0.000 0.516 178 S N 2.022 117.500 115.700 -0.370 0.000 2.585 178 S HA 0.602 5.080 4.470 0.015 0.000 0.273 178 S C -0.339 174.119 174.600 -0.236 0.000 1.339 178 S CA -0.548 57.354 58.200 -0.497 0.000 1.028 178 S CB -0.019 62.922 63.200 -0.431 0.000 0.906 178 S HN 0.645 nan 8.310 nan 0.000 0.528 179 M N 1.848 121.338 119.600 -0.183 0.000 2.572 179 M HA 0.343 4.832 4.480 0.015 0.000 0.299 179 M C -0.735 175.500 176.300 -0.109 0.000 1.205 179 M CA -0.590 54.658 55.300 -0.087 0.000 0.876 179 M CB 2.091 34.708 32.600 0.029 0.000 1.728 179 M HN 0.704 nan 8.290 nan 0.000 0.458 180 H N 3.545 122.646 119.070 0.052 0.000 2.878 180 H HA 0.464 5.026 4.556 0.010 0.000 0.290 180 H C -0.654 174.741 175.328 0.113 0.000 1.065 180 H CA 0.351 56.456 56.048 0.095 0.000 1.477 180 H CB 0.276 30.112 29.762 0.124 0.000 1.484 180 H HN 0.582 nan 8.280 nan 0.000 0.504 181 I N -0.304 120.375 120.570 0.182 0.000 3.145 181 I HA 0.572 4.750 4.170 0.015 0.000 0.313 181 I C -0.681 175.507 176.117 0.117 0.000 1.122 181 I CA -0.902 60.413 61.300 0.026 0.000 0.987 181 I CB 2.741 40.735 38.000 -0.010 0.000 1.236 181 I HN 0.172 nan 8.210 nan 0.000 0.453 182 T N 1.373 115.965 114.554 0.064 0.000 2.879 182 T HA 0.362 4.721 4.350 0.015 0.000 0.290 182 T C -1.220 173.549 174.700 0.115 0.000 0.993 182 T CA -0.379 61.825 62.100 0.173 0.000 0.975 182 T CB 1.277 70.325 68.868 0.301 0.000 0.981 182 T HN 0.512 nan 8.240 nan 0.000 0.439 183 D N 1.620 122.073 120.400 0.089 0.000 2.210 183 D HA 0.423 5.072 4.640 0.015 0.000 0.249 183 D C -0.463 175.911 176.300 0.123 0.000 1.078 183 D CA -0.312 53.723 54.000 0.057 0.000 0.875 183 D CB 1.095 41.926 40.800 0.052 0.000 1.175 183 D HN 0.482 nan 8.370 nan 0.000 0.440 184 c N 2.920 121.583 118.600 0.105 0.000 2.298 184 c HA 0.542 5.121 4.570 0.015 0.000 0.323 184 c C 0.369 174.594 174.090 0.226 0.000 1.284 184 c CA -0.762 55.658 56.329 0.152 0.000 1.577 184 c CB 0.057 42.575 42.510 0.014 0.000 2.249 184 c HN 0.375 nan 8.230 nan 0.000 0.497 185 R N 2.116 122.805 120.500 0.315 0.000 2.513 185 R HA 0.499 4.848 4.340 0.015 0.000 0.301 185 R C -0.949 175.472 176.300 0.201 0.000 0.968 185 R CA -0.816 55.434 56.100 0.251 0.000 0.872 185 R CB 1.576 31.955 30.300 0.132 0.000 1.177 185 R HN 0.590 nan 8.270 nan 0.000 0.444 186 L N 1.884 123.132 121.223 0.042 0.000 2.499 186 L HA 0.124 4.473 4.340 0.015 0.000 0.273 186 L C 0.045 176.819 176.870 -0.160 0.000 1.195 186 L CA 1.378 56.024 54.840 -0.322 0.000 0.882 186 L CB 1.026 42.922 42.059 -0.270 0.000 1.133 186 L HN 0.615 nan 8.230 nan 0.000 0.483 187 T N 3.355 117.794 114.554 -0.192 0.000 2.907 187 T HA 0.363 4.722 4.350 0.015 0.000 0.290 187 T C 0.197 174.847 174.700 -0.082 0.000 1.066 187 T CA -0.178 61.870 62.100 -0.087 0.000 1.012 187 T CB 0.740 69.585 68.868 -0.039 0.000 1.184 187 T HN 0.776 nan 8.240 nan 0.000 0.522 188 N N 0.966 119.638 118.700 -0.046 0.000 2.710 188 N HA -0.224 4.525 4.740 0.015 0.000 0.249 188 N C 0.651 176.138 175.510 -0.039 0.000 1.059 188 N CA 0.653 53.681 53.050 -0.036 0.000 0.720 188 N CB -1.158 37.310 38.487 -0.031 0.000 0.983 188 N HN 1.166 nan 8.380 nan 0.000 0.544 189 G N -0.415 108.359 108.800 -0.042 0.000 2.258 189 G HA2 -0.377 3.592 3.960 0.015 0.000 0.274 189 G HA3 -0.377 3.592 3.960 0.015 0.000 0.274 189 G C 0.321 175.194 174.900 -0.045 0.000 1.021 189 G CA 0.581 45.658 45.100 -0.037 0.000 0.798 189 G HN 1.008 nan 8.290 nan 0.000 0.507 190 S N -0.458 115.199 115.700 -0.072 0.000 2.576 190 S HA 0.760 5.239 4.470 0.015 0.000 0.276 190 S C 0.393 174.957 174.600 -0.060 0.000 1.339 190 S CA -0.390 57.765 58.200 -0.076 0.000 1.039 190 S CB 2.002 65.136 63.200 -0.110 0.000 0.902 190 S HN 0.504 nan 8.310 nan 0.000 0.516 191 R N 0.687 121.167 120.500 -0.033 0.000 2.795 191 R HA 0.300 4.648 4.340 0.015 0.000 0.275 191 R C -1.044 175.276 176.300 0.033 0.000 0.981 191 R CA -0.817 55.291 56.100 0.013 0.000 0.917 191 R CB 0.990 31.303 30.300 0.021 0.000 1.202 191 R HN 0.852 nan 8.270 nan 0.000 0.469 192 Y N 4.175 124.468 120.300 -0.012 0.000 2.712 192 Y HA 0.064 4.623 4.550 0.014 0.000 0.333 192 Y C -1.226 174.673 175.900 -0.002 0.000 1.225 192 Y CA -0.625 57.475 58.100 -0.000 0.000 1.499 192 Y CB 0.686 39.152 38.460 0.009 0.000 1.288 192 Y HN 0.368 nan 8.280 nan 0.000 0.575 193 P HA 0.190 nan 4.420 nan 0.000 0.248 193 P C -1.351 175.726 177.300 -0.373 0.000 1.708 193 P CA 0.135 62.583 63.100 -1.088 0.000 1.062 193 P CB -0.125 30.840 31.700 -1.225 0.000 1.562 194 N N -0.147 118.441 118.700 -0.187 0.000 2.818 194 N HA 0.165 4.914 4.740 0.015 0.000 0.301 194 N C -0.686 174.790 175.510 -0.056 0.000 1.821 194 N CA -0.450 52.540 53.050 -0.099 0.000 0.930 194 N CB 0.195 38.628 38.487 -0.090 0.000 1.263 194 N HN 0.071 nan 8.380 nan 0.000 0.487 195 c N 1.783 120.375 118.600 -0.013 0.000 2.651 195 c HA 0.506 5.084 4.570 0.015 0.000 0.410 195 c C 1.022 175.073 174.090 -0.064 0.000 1.372 195 c CA -0.623 55.683 56.329 -0.038 0.000 1.707 195 c CB -1.523 41.064 42.510 0.128 0.000 2.501 195 c HN 0.494 nan 8.230 nan 0.000 0.598 196 A N 3.882 126.573 122.820 -0.215 0.000 2.343 196 A HA 0.832 5.160 4.320 0.015 0.000 0.316 196 A C -1.220 176.182 177.584 -0.304 0.000 1.104 196 A CA -0.360 51.602 52.037 -0.125 0.000 0.768 196 A CB 0.679 19.636 19.000 -0.072 0.000 1.213 196 A HN 0.795 nan 8.150 nan 0.000 0.456 197 Y N 0.417 120.735 120.300 0.030 0.000 2.570 197 Y HA 0.630 5.189 4.550 0.016 0.000 0.345 197 Y C 0.616 176.545 175.900 0.048 0.000 1.014 197 Y CA -0.624 57.501 58.100 0.042 0.000 1.063 197 Y CB 1.960 40.453 38.460 0.055 0.000 1.272 197 Y HN 0.689 nan 8.280 nan 0.000 0.477 198 R N 0.257 120.893 120.500 0.228 0.000 2.474 198 R HA 0.585 4.934 4.340 0.015 0.000 0.295 198 R C -1.093 175.318 176.300 0.185 0.000 0.980 198 R CA -0.716 55.478 56.100 0.157 0.000 0.934 198 R CB 1.516 31.879 30.300 0.105 0.000 1.101 198 R HN 0.575 nan 8.270 nan 0.000 0.469 199 T N 1.291 115.937 114.554 0.153 0.000 2.758 199 T HA 0.284 4.642 4.350 0.015 0.000 0.285 199 T C -0.535 174.230 174.700 0.109 0.000 0.981 199 T CA -0.447 61.751 62.100 0.162 0.000 0.965 199 T CB 1.209 70.180 68.868 0.171 0.000 0.927 199 T HN 0.389 nan 8.240 nan 0.000 0.448 200 S N 5.608 121.373 115.700 0.107 0.000 2.653 200 S HA 0.417 4.896 4.470 0.015 0.000 0.272 200 S C -2.620 172.021 174.600 0.070 0.000 1.221 200 S CA -1.196 57.049 58.200 0.075 0.000 1.149 200 S CB 1.047 64.291 63.200 0.072 0.000 1.029 200 S HN 0.477 nan 8.310 nan 0.000 0.481 201 P HA 0.380 nan 4.420 nan 0.000 0.280 201 P C -0.635 176.702 177.300 0.062 0.000 1.244 201 P CA -0.423 62.709 63.100 0.053 0.000 0.784 201 P CB 0.671 32.372 31.700 0.001 0.000 0.913 202 K N 0.669 121.117 120.400 0.080 0.000 2.556 202 K HA 0.521 4.850 4.320 0.015 0.000 0.289 202 K C -1.264 175.354 176.600 0.029 0.000 1.040 202 K CA -0.972 55.346 56.287 0.052 0.000 0.894 202 K CB 1.420 33.944 32.500 0.041 0.000 1.547 202 K HN 0.204 nan 8.250 nan 0.000 0.417 203 E N 1.028 121.207 120.200 -0.035 0.000 2.186 203 E HA 0.347 4.706 4.350 0.015 0.000 0.255 203 E C -1.045 175.490 176.600 -0.107 0.000 0.881 203 E CA -0.847 55.469 56.400 -0.141 0.000 0.752 203 E CB 1.351 30.912 29.700 -0.232 0.000 1.176 203 E HN 0.282 nan 8.360 nan 0.000 0.421 204 R N 1.248 121.693 120.500 -0.092 0.000 2.799 204 R HA 0.403 4.752 4.340 0.015 0.000 0.270 204 R C -0.803 175.427 176.300 -0.117 0.000 1.010 204 R CA -1.041 55.025 56.100 -0.056 0.000 0.916 204 R CB 0.979 31.307 30.300 0.047 0.000 1.228 204 R HN 0.537 nan 8.270 nan 0.000 0.469 205 H N 0.759 119.837 119.070 0.014 0.000 2.629 205 H HA 0.326 4.892 4.556 0.015 0.000 0.357 205 H C 0.516 175.852 175.328 0.014 0.000 1.121 205 H CA -0.004 56.050 56.048 0.011 0.000 1.406 205 H CB 0.613 30.374 29.762 -0.002 0.000 1.456 205 H HN 0.412 nan 8.280 nan 0.000 0.579 206 I N -0.112 120.523 120.570 0.109 0.000 2.707 206 I HA 0.557 4.736 4.170 0.015 0.000 0.309 206 I C -0.740 175.298 176.117 -0.132 0.000 1.001 206 I CA -0.941 60.354 61.300 -0.008 0.000 1.129 206 I CB 1.705 39.743 38.000 0.063 0.000 1.308 206 I HN 0.382 nan 8.210 nan 0.000 0.466 207 I N 4.771 125.119 120.570 -0.370 0.000 2.447 207 I HA 0.486 4.665 4.170 0.015 0.000 0.287 207 I C -0.496 175.331 176.117 -0.483 0.000 1.023 207 I CA -0.891 60.225 61.300 -0.307 0.000 1.083 207 I CB 2.016 39.877 38.000 -0.230 0.000 1.245 207 I HN 0.560 nan 8.210 nan 0.000 0.434 208 V N 2.687 122.435 119.914 -0.276 0.000 2.960 208 V HA 0.941 5.069 4.120 0.015 0.000 0.315 208 V C -0.114 175.913 176.094 -0.112 0.000 1.087 208 V CA -0.747 61.399 62.300 -0.256 0.000 0.982 208 V CB 1.735 33.415 31.823 -0.237 0.000 1.039 208 V HN 0.736 nan 8.190 nan 0.000 0.437 209 A N 1.623 124.399 122.820 -0.074 0.000 2.301 209 A HA 0.786 5.115 4.320 0.015 0.000 0.312 209 A C -0.170 177.324 177.584 -0.149 0.000 1.182 209 A CA -0.339 51.681 52.037 -0.028 0.000 0.826 209 A CB 0.584 19.608 19.000 0.040 0.000 1.134 209 A HN 1.160 nan 8.150 nan 0.000 0.501 210 c N 1.204 119.688 118.600 -0.195 0.000 2.561 210 c HA 0.866 5.444 4.570 0.015 0.000 0.319 210 c C 0.033 173.724 174.090 -0.665 0.000 1.198 210 c CA -0.459 55.507 56.329 -0.606 0.000 1.665 210 c CB 1.041 42.885 42.510 -1.110 0.000 2.258 210 c HN 0.973 nan 8.230 nan 0.000 0.493 211 E N 0.097 119.932 120.200 -0.608 0.000 2.423 211 E HA 0.594 4.953 4.350 0.015 0.000 0.280 211 E C -0.271 176.284 176.600 -0.075 0.000 1.030 211 E CA -0.210 56.071 56.400 -0.199 0.000 0.812 211 E CB 2.345 32.007 29.700 -0.064 0.000 1.313 211 E HN 1.290 nan 8.360 nan 0.000 0.456 212 G N 0.614 109.490 108.800 0.125 0.000 2.610 212 G HA2 -0.041 3.928 3.960 0.015 0.000 0.304 212 G HA3 -0.041 3.928 3.960 0.015 0.000 0.304 212 G C -1.046 173.961 174.900 0.179 0.000 1.309 212 G CA -0.389 44.778 45.100 0.112 0.000 0.906 212 G HN 0.821 nan 8.290 nan 0.000 0.521 213 S N 0.862 116.630 115.700 0.113 0.000 2.775 213 S HA 0.699 5.178 4.470 0.015 0.000 0.277 213 S C -1.893 172.752 174.600 0.075 0.000 1.156 213 S CA -0.549 57.715 58.200 0.106 0.000 1.081 213 S CB 1.811 65.057 63.200 0.076 0.000 1.054 213 S HN 1.027 nan 8.310 nan 0.000 0.482 214 P HA 0.232 nan 4.420 nan 0.000 0.274 214 P C -1.215 176.177 177.300 0.154 0.000 1.231 214 P CA -0.435 62.740 63.100 0.125 0.000 0.790 214 P CB 0.368 32.134 31.700 0.109 0.000 0.951 215 Y N 2.295 122.618 120.300 0.038 0.000 2.624 215 Y HA 0.327 4.885 4.550 0.013 0.000 0.354 215 Y C 0.218 176.027 175.900 -0.152 0.000 1.051 215 Y CA -0.226 57.840 58.100 -0.057 0.000 1.377 215 Y CB -0.240 38.183 38.460 -0.061 0.000 1.168 215 Y HN 0.229 nan 8.280 nan 0.000 0.525 216 V N 3.987 123.700 119.914 -0.334 0.000 3.141 216 V HA 0.746 4.875 4.120 0.015 0.000 0.312 216 V C -2.908 172.888 176.094 -0.497 0.000 1.157 216 V CA -3.413 58.675 62.300 -0.352 0.000 1.041 216 V CB 1.925 33.644 31.823 -0.174 0.000 1.071 216 V HN 0.459 nan 8.190 nan 0.000 0.441 217 P HA 0.264 nan 4.420 nan 0.000 0.267 217 P C 0.441 177.313 177.300 -0.713 0.000 1.205 217 P CA 0.346 62.965 63.100 -0.801 0.000 0.765 217 P CB 0.950 31.846 31.700 -1.339 0.000 0.828 218 V N -0.292 119.377 119.914 -0.407 0.000 3.451 218 V HA 0.381 4.510 4.120 0.015 0.000 0.288 218 V C -0.013 176.225 176.094 0.240 0.000 1.502 218 V CA 0.333 62.599 62.300 -0.057 0.000 1.026 218 V CB -0.646 31.156 31.823 -0.035 0.000 0.840 218 V HN 0.527 nan 8.190 nan 0.000 0.437 219 H N -0.120 118.998 119.070 0.079 0.000 3.038 219 H HA 0.582 5.147 4.556 0.015 0.000 0.362 219 H C -1.864 173.572 175.328 0.179 0.000 1.167 219 H CA -1.014 55.162 56.048 0.215 0.000 1.197 219 H CB 1.976 31.780 29.762 0.070 0.000 1.840 219 H HN 0.158 nan 8.280 nan 0.000 0.540 220 F N 4.438 124.005 119.950 -0.639 0.000 2.404 220 F HA 0.217 4.751 4.527 0.012 0.000 0.358 220 F C 0.536 175.852 175.800 -0.807 0.000 1.120 220 F CA -0.161 57.435 58.000 -0.674 0.000 1.144 220 F CB 0.832 39.095 39.000 -1.229 0.000 1.133 220 F HN 0.770 nan 8.300 nan 0.000 0.495 221 D N 3.689 123.643 120.400 -0.743 0.000 2.269 221 D HA 0.360 5.009 4.640 0.015 0.000 0.220 221 D C -0.056 176.124 176.300 -0.201 0.000 0.962 221 D CA 1.221 55.032 54.000 -0.314 0.000 0.884 221 D CB 0.453 41.169 40.800 -0.140 0.000 1.023 221 D HN 0.611 nan 8.370 nan 0.000 0.484 222 A N -1.228 121.362 122.820 -0.384 0.000 2.483 222 A HA 0.599 4.928 4.320 0.015 0.000 0.294 222 A C -1.353 176.162 177.584 -0.115 0.000 1.077 222 A CA -0.181 51.797 52.037 -0.098 0.000 0.633 222 A CB 0.707 19.673 19.000 -0.057 0.000 1.318 222 A HN 0.211 nan 8.150 nan 0.000 0.455 223 S N -0.914 114.831 115.700 0.076 0.000 2.599 223 S HA 0.853 5.332 4.470 0.015 0.000 0.287 223 S C -1.142 173.502 174.600 0.073 0.000 1.105 223 S CA -0.618 57.643 58.200 0.103 0.000 0.899 223 S CB 1.567 64.888 63.200 0.202 0.000 1.100 223 S HN 1.613 nan 8.310 nan 0.000 0.482 224 V N 1.689 121.658 119.914 0.092 0.000 2.709 224 V HA 0.518 4.647 4.120 0.015 0.000 0.308 224 V C 0.180 176.361 176.094 0.144 0.000 1.062 224 V CA -0.745 61.607 62.300 0.087 0.000 0.901 224 V CB 1.588 33.439 31.823 0.047 0.000 1.003 224 V HN 1.077 nan 8.190 nan 0.000 0.425 225 E N 0.000 120.261 120.200 0.102 0.000 2.725 225 E HA 0.000 4.359 4.350 0.015 0.000 0.291 225 E CA 0.000 56.464 56.400 0.106 0.000 0.976 225 E CB 0.000 29.737 29.700 0.062 0.000 0.812 225 E HN 0.000 nan 8.360 nan 0.000 0.440