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 2i46_1_B DATA FIRST_RESID 90 DATA SEQUENCE SGRLVLRPWI RELILGSETP SSPRAGQLLE VLQDAEXXXX XXXXXXXXXX DATA SEQUENCE VGATLLVSDG THSVRCLVTR EALDTSDWXX XXFGFRGTEG RLLLLQDCGV DATA SEQUENCE HVQVAEGGAP AEFYLQVDRF SLLPTEQPRL RVPGCNQDLD VQKKLYDCLE DATA SEQUENCE EH 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 90 S HA 0.000 nan 4.470 nan 0.000 0.327 90 S C 0.000 174.602 174.600 0.003 0.000 1.055 90 S CA 0.000 58.202 58.200 0.003 0.000 1.107 90 S CB 0.000 63.202 63.200 0.003 0.000 0.593 91 G N 1.357 110.159 108.800 0.004 0.000 2.428 91 G HA2 0.570 4.530 3.960 -0.000 0.000 0.305 91 G HA3 0.570 4.530 3.960 -0.000 0.000 0.305 91 G C -2.243 172.660 174.900 0.005 0.000 1.260 91 G CA -0.653 44.450 45.100 0.004 0.000 0.853 91 G HN 0.642 nan 8.290 nan 0.000 0.480 92 R N -0.610 119.894 120.500 0.006 0.000 2.803 92 R HA 0.640 4.980 4.340 -0.000 0.000 0.276 92 R C -0.643 175.663 176.300 0.009 0.000 0.978 92 R CA -0.844 55.260 56.100 0.008 0.000 0.939 92 R CB 1.504 31.809 30.300 0.009 0.000 1.179 92 R HN 0.460 nan 8.270 nan 0.000 0.472 93 L N 1.797 123.027 121.223 0.011 0.000 2.334 93 L HA 0.511 4.851 4.340 -0.000 0.000 0.277 93 L C 0.423 177.303 176.870 0.017 0.000 1.075 93 L CA -0.910 53.937 54.840 0.013 0.000 0.804 93 L CB 1.387 43.453 42.059 0.012 0.000 1.174 93 L HN 0.344 nan 8.230 nan 0.000 0.438 94 V N 1.090 121.016 119.914 0.020 0.000 2.960 94 V HA 0.579 4.699 4.120 -0.000 0.000 0.315 94 V C -0.376 175.742 176.094 0.039 0.000 1.087 94 V CA -0.991 61.325 62.300 0.026 0.000 0.982 94 V CB 1.990 33.826 31.823 0.021 0.000 1.039 94 V HN 0.550 nan 8.190 nan 0.000 0.437 95 L N 3.050 124.305 121.223 0.054 0.000 2.334 95 L HA 0.646 4.986 4.340 -0.000 0.000 0.277 95 L C 0.350 177.274 176.870 0.091 0.000 1.075 95 L CA -0.637 54.255 54.840 0.087 0.000 0.804 95 L CB 1.200 43.333 42.059 0.123 0.000 1.174 95 L HN 0.630 nan 8.230 nan 0.000 0.438 96 R N 2.615 123.185 120.500 0.116 0.000 2.598 96 R HA 0.473 4.812 4.340 -0.000 0.000 0.279 96 R C -2.321 174.069 176.300 0.150 0.000 0.984 96 R CA -2.058 54.102 56.100 0.099 0.000 0.999 96 R CB 1.007 31.356 30.300 0.082 0.000 1.114 96 R HN 0.358 nan 8.270 nan 0.000 0.493 97 P HA -0.031 nan 4.420 nan 0.000 0.266 97 P C 0.195 177.568 177.300 0.121 0.000 1.193 97 P CA 0.332 63.429 63.100 -0.004 0.000 0.770 97 P CB 0.472 32.148 31.700 -0.040 0.000 0.836 98 W N 1.199 122.514 121.300 0.026 0.000 2.166 98 W HA 0.157 4.816 4.660 -0.000 0.000 0.196 98 W C 1.252 177.770 176.519 -0.003 0.000 0.895 98 W CA -0.103 57.247 57.345 0.008 0.000 1.069 98 W CB -0.984 28.477 29.460 0.001 0.000 0.798 98 W HN 0.039 nan 8.180 nan 0.000 0.647 99 I N 2.525 122.797 120.570 -0.496 0.000 2.099 99 I HA -0.349 3.821 4.170 -0.000 0.000 0.239 99 I C 2.939 178.957 176.117 -0.166 0.000 1.066 99 I CA 2.654 63.689 61.300 -0.441 0.000 1.324 99 I CB -0.615 36.987 38.000 -0.663 0.000 1.037 99 I HN -0.070 nan 8.210 nan 0.000 0.401 100 R N 0.996 121.390 120.500 -0.177 0.000 2.117 100 R HA -0.236 4.104 4.340 -0.000 0.000 0.243 100 R C 2.050 178.288 176.300 -0.103 0.000 1.143 100 R CA 1.910 57.900 56.100 -0.182 0.000 0.968 100 R CB -0.080 30.126 30.300 -0.156 0.000 0.863 100 R HN 0.288 nan 8.270 nan 0.000 0.444 101 E N 0.569 120.758 120.200 -0.018 0.000 2.106 101 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 101 E C 1.681 178.287 176.600 0.010 0.000 0.984 101 E CA 0.830 57.236 56.400 0.010 0.000 0.806 101 E CB -0.286 29.451 29.700 0.062 0.000 0.750 101 E HN 0.256 nan 8.360 nan 0.000 0.458 102 L N 0.345 121.606 121.223 0.064 0.000 2.141 102 L HA -0.035 4.305 4.340 -0.000 0.000 0.209 102 L C 1.761 178.599 176.870 -0.053 0.000 1.094 102 L CA 1.502 56.382 54.840 0.067 0.000 0.763 102 L CB -0.197 41.998 42.059 0.226 0.000 0.908 102 L HN 0.130 nan 8.230 nan 0.000 0.437 103 I N -1.319 119.160 120.570 -0.151 0.000 2.277 103 I HA -0.238 3.932 4.170 -0.000 0.000 0.243 103 I C 2.181 178.099 176.117 -0.332 0.000 1.094 103 I CA 0.947 62.034 61.300 -0.355 0.000 1.393 103 I CB -0.211 37.459 38.000 -0.549 0.000 1.078 103 I HN 0.195 nan 8.210 nan 0.000 0.417 104 L N 0.717 121.808 121.223 -0.221 0.000 2.291 104 L HA 0.028 4.368 4.340 -0.000 0.000 0.214 104 L C 1.551 178.363 176.870 -0.095 0.000 1.120 104 L CA 0.036 54.784 54.840 -0.152 0.000 0.799 104 L CB -1.017 40.981 42.059 -0.102 0.000 0.925 104 L HN 0.212 nan 8.230 nan 0.000 0.446 105 G N -0.453 108.301 108.800 -0.078 0.000 2.594 105 G HA2 0.168 4.128 3.960 -0.000 0.000 0.243 105 G HA3 0.168 4.128 3.960 -0.000 0.000 0.243 105 G C 0.897 175.768 174.900 -0.048 0.000 1.229 105 G CA 0.267 45.340 45.100 -0.046 0.000 0.843 105 G HN 0.274 nan 8.290 nan 0.000 0.578 106 S N -0.712 114.970 115.700 -0.030 0.000 2.502 106 S HA 0.144 4.614 4.470 -0.000 0.000 0.215 106 S C 0.412 175.001 174.600 -0.019 0.000 1.009 106 S CA -0.073 58.112 58.200 -0.024 0.000 0.908 106 S CB 0.190 63.380 63.200 -0.016 0.000 0.801 106 S HN 0.557 nan 8.310 nan 0.000 0.505 107 E N 2.170 122.360 120.200 -0.017 0.000 2.283 107 E HA 0.506 4.856 4.350 -0.000 0.000 0.267 107 E C -0.565 176.028 176.600 -0.011 0.000 1.045 107 E CA -0.446 55.947 56.400 -0.012 0.000 0.884 107 E CB 0.248 29.942 29.700 -0.010 0.000 1.106 107 E HN 0.004 nan 8.360 nan 0.000 0.408 108 T N 3.477 118.027 114.554 -0.007 0.000 2.884 108 T HA 0.244 4.593 4.350 -0.000 0.000 0.298 108 T C -2.095 172.602 174.700 -0.005 0.000 0.998 108 T CA -1.164 60.935 62.100 -0.001 0.000 1.124 108 T CB 0.278 69.150 68.868 0.006 0.000 0.931 108 T HN 0.376 nan 8.240 nan 0.000 0.531 109 P HA 0.167 nan 4.420 nan 0.000 0.266 109 P C 0.104 177.387 177.300 -0.028 0.000 1.215 109 P CA -0.001 63.086 63.100 -0.022 0.000 0.763 109 P CB 0.918 32.600 31.700 -0.029 0.000 0.806 110 S N 2.066 117.747 115.700 -0.033 0.000 2.324 110 S HA -0.018 4.452 4.470 -0.000 0.000 0.210 110 S C 1.046 175.617 174.600 -0.048 0.000 1.027 110 S CA 0.486 58.667 58.200 -0.032 0.000 0.945 110 S CB -0.630 62.554 63.200 -0.027 0.000 0.908 110 S HN 0.752 nan 8.310 nan 0.000 0.496 111 S N 3.488 119.152 115.700 -0.060 0.000 2.576 111 S HA 0.277 4.747 4.470 -0.000 0.000 0.272 111 S C -2.349 172.180 174.600 -0.118 0.000 1.352 111 S CA -1.058 57.094 58.200 -0.079 0.000 1.021 111 S CB -0.395 62.758 63.200 -0.079 0.000 0.887 111 S HN 0.224 nan 8.310 nan 0.000 0.542 112 P HA 0.390 nan 4.420 nan 0.000 0.277 112 P C -0.926 176.191 177.300 -0.307 0.000 1.271 112 P CA -0.611 62.381 63.100 -0.181 0.000 0.795 112 P CB 0.505 32.125 31.700 -0.133 0.000 1.101 113 R N -0.591 119.645 120.500 -0.440 0.000 2.744 113 R HA 0.727 5.067 4.340 -0.000 0.000 0.279 113 R C -0.804 175.162 176.300 -0.557 0.000 0.977 113 R CA -0.900 54.706 56.100 -0.824 0.000 0.906 113 R CB 2.300 31.583 30.300 -1.695 0.000 1.197 113 R HN 0.604 nan 8.270 nan 0.000 0.463 114 A N 0.691 123.254 122.820 -0.428 0.000 2.342 114 A HA 0.884 5.204 4.320 -0.000 0.000 0.323 114 A C -0.291 177.449 177.584 0.260 0.000 1.125 114 A CA -0.405 51.597 52.037 -0.059 0.000 0.785 114 A CB 1.833 20.821 19.000 -0.020 0.000 1.221 114 A HN 0.753 nan 8.150 nan 0.000 0.463 115 G N 0.005 108.977 108.800 0.286 0.000 2.660 115 G HA2 0.529 4.489 3.960 -0.000 0.000 0.290 115 G HA3 0.529 4.489 3.960 -0.000 0.000 0.290 115 G C -1.371 173.629 174.900 0.167 0.000 1.432 115 G CA -0.473 44.836 45.100 0.348 0.000 0.807 115 G HN 0.857 nan 8.290 nan 0.000 0.485 116 Q N -0.229 119.636 119.800 0.108 0.000 2.230 116 Q HA 0.525 4.865 4.340 -0.000 0.000 0.253 116 Q C -0.969 175.050 176.000 0.030 0.000 0.919 116 Q CA -0.802 55.036 55.803 0.059 0.000 0.908 116 Q CB 1.733 30.494 28.738 0.039 0.000 1.245 116 Q HN 0.478 nan 8.270 nan 0.000 0.437 117 L N 5.334 126.567 121.223 0.017 0.000 2.325 117 L HA 0.149 4.489 4.340 -0.000 0.000 0.284 117 L C -0.204 176.659 176.870 -0.012 0.000 1.089 117 L CA 0.600 55.429 54.840 -0.018 0.000 0.836 117 L CB 0.333 42.381 42.059 -0.018 0.000 1.184 117 L HN 0.918 nan 8.230 nan 0.000 0.444 118 L N 3.169 124.377 121.223 -0.026 0.000 2.189 118 L HA 0.293 4.632 4.340 -0.000 0.000 0.199 118 L C 0.407 177.264 176.870 -0.021 0.000 1.074 118 L CA 0.467 55.295 54.840 -0.019 0.000 0.783 118 L CB 0.107 42.151 42.059 -0.024 0.000 0.955 118 L HN 0.631 nan 8.230 nan 0.000 0.460 119 E N -1.124 119.054 120.200 -0.037 0.000 2.366 119 E HA 0.316 4.666 4.350 -0.000 0.000 0.278 119 E C -1.435 175.131 176.600 -0.057 0.000 0.923 119 E CA -0.519 55.861 56.400 -0.034 0.000 0.761 119 E CB 3.081 32.765 29.700 -0.028 0.000 1.231 119 E HN -0.282 nan 8.360 nan 0.000 0.443 120 V N 4.307 124.200 119.914 -0.036 0.000 2.288 120 V HA 0.114 4.234 4.120 -0.000 0.000 0.266 120 V C 1.183 177.257 176.094 -0.034 0.000 1.048 120 V CA -0.057 62.217 62.300 -0.044 0.000 0.842 120 V CB 0.129 31.961 31.823 0.015 0.000 1.064 120 V HN 0.710 nan 8.190 nan 0.000 0.472 121 L N 2.377 123.568 121.223 -0.054 0.000 2.027 121 L HA 0.023 4.363 4.340 -0.000 0.000 0.206 121 L C 1.137 177.989 176.870 -0.030 0.000 1.074 121 L CA 1.281 56.095 54.840 -0.042 0.000 0.745 121 L CB -0.024 42.001 42.059 -0.057 0.000 0.898 121 L HN 0.621 nan 8.230 nan 0.000 0.433 122 Q N -0.086 119.695 119.800 -0.032 0.000 2.275 122 Q HA 0.221 4.561 4.340 -0.000 0.000 0.266 122 Q C -1.059 174.950 176.000 0.015 0.000 1.002 122 Q CA -0.322 55.475 55.803 -0.010 0.000 0.761 122 Q CB 1.736 30.462 28.738 -0.019 0.000 1.255 122 Q HN -0.005 nan 8.270 nan 0.000 0.446 123 D N 1.557 121.981 120.400 0.041 0.000 2.433 123 D HA 0.569 5.209 4.640 -0.000 0.000 0.255 123 D C -0.758 175.596 176.300 0.089 0.000 1.226 123 D CA -0.011 54.041 54.000 0.087 0.000 1.015 123 D CB 1.097 41.938 40.800 0.069 0.000 1.091 123 D HN 0.647 nan 8.370 nan 0.000 0.527 124 A N 0.919 123.794 122.820 0.092 0.000 2.304 124 A HA 0.429 4.749 4.320 -0.000 0.000 0.301 124 A C 0.160 177.823 177.584 0.131 0.000 1.132 124 A CA -0.423 51.678 52.037 0.107 0.000 0.819 124 A CB 0.532 19.549 19.000 0.027 0.000 1.094 124 A HN 0.466 nan 8.150 nan 0.000 0.492 141 G N 1.823 110.668 108.800 0.074 0.000 2.803 141 G HA2 0.758 4.718 3.960 -0.000 0.000 0.177 141 G HA3 0.758 4.718 3.960 -0.000 0.000 0.177 141 G C 0.114 175.066 174.900 0.088 0.000 1.629 141 G CA 0.153 45.315 45.100 0.104 0.000 1.077 141 G HN 1.891 nan 8.290 nan 0.000 0.556 142 A N -2.074 120.790 122.820 0.074 0.000 2.454 142 A HA 0.728 5.048 4.320 -0.000 0.000 0.302 142 A C -0.554 176.997 177.584 -0.055 0.000 1.079 142 A CA -0.435 51.626 52.037 0.039 0.000 0.731 142 A CB 1.608 20.687 19.000 0.132 0.000 1.299 142 A HN 0.569 nan 8.150 nan 0.000 0.413 143 T N 2.356 116.863 114.554 -0.080 0.000 2.770 143 T HA 0.597 4.947 4.350 -0.000 0.000 0.283 143 T C -0.462 174.146 174.700 -0.154 0.000 0.988 143 T CA -0.101 61.930 62.100 -0.115 0.000 0.957 143 T CB 0.224 69.034 68.868 -0.096 0.000 0.930 143 T HN 0.451 nan 8.240 nan 0.000 0.443 144 L N 2.990 124.095 121.223 -0.196 0.000 2.341 144 L HA 0.644 4.984 4.340 -0.000 0.000 0.267 144 L C -0.889 175.900 176.870 -0.136 0.000 1.009 144 L CA -1.370 53.335 54.840 -0.224 0.000 0.819 144 L CB 1.869 43.688 42.059 -0.401 0.000 1.323 144 L HN 0.365 nan 8.230 nan 0.000 0.425 145 L N 2.874 124.031 121.223 -0.109 0.000 2.262 145 L HA 0.520 4.859 4.340 -0.000 0.000 0.288 145 L C -0.617 176.216 176.870 -0.063 0.000 1.035 145 L CA -0.155 54.644 54.840 -0.067 0.000 0.820 145 L CB 1.418 43.447 42.059 -0.050 0.000 1.204 145 L HN 0.241 nan 8.230 nan 0.000 0.424 146 V N 3.834 123.720 119.914 -0.046 0.000 2.513 146 V HA 0.621 4.741 4.120 -0.000 0.000 0.299 146 V C 0.065 176.133 176.094 -0.044 0.000 1.035 146 V CA -0.516 61.770 62.300 -0.024 0.000 0.889 146 V CB 1.719 33.559 31.823 0.029 0.000 0.988 146 V HN 0.808 nan 8.190 nan 0.000 0.440 147 S N 1.767 117.446 115.700 -0.035 0.000 2.578 147 S HA 0.503 4.973 4.470 -0.000 0.000 0.301 147 S C 0.017 174.565 174.600 -0.086 0.000 1.091 147 S CA -0.487 57.667 58.200 -0.076 0.000 1.032 147 S CB 1.538 64.708 63.200 -0.050 0.000 1.064 147 S HN 0.943 nan 8.310 nan 0.000 0.508 148 D N 1.235 121.513 120.400 -0.203 0.000 2.501 148 D HA 0.283 4.923 4.640 -0.000 0.000 0.224 148 D C 1.162 177.392 176.300 -0.118 0.000 1.202 148 D CA 0.433 54.299 54.000 -0.223 0.000 0.829 148 D CB -0.172 40.155 40.800 -0.788 0.000 1.023 148 D HN 0.936 nan 8.370 nan 0.000 0.499 149 G N -0.498 108.245 108.800 -0.095 0.000 2.268 149 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.240 149 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.240 149 G C 1.145 175.968 174.900 -0.127 0.000 1.010 149 G CA 0.659 45.712 45.100 -0.077 0.000 0.618 149 G HN 0.408 nan 8.290 nan 0.000 0.516 150 T N -1.102 113.336 114.554 -0.194 0.000 3.058 150 T HA 0.359 4.709 4.350 -0.000 0.000 0.247 150 T C 0.665 175.061 174.700 -0.508 0.000 0.987 150 T CA 1.168 63.070 62.100 -0.330 0.000 1.062 150 T CB 0.396 69.063 68.868 -0.336 0.000 1.048 150 T HN 0.623 nan 8.240 nan 0.000 0.468 151 H N 0.233 119.204 119.070 -0.165 0.000 2.908 151 H HA 0.687 5.243 4.556 -0.000 0.000 0.350 151 H C -0.637 174.582 175.328 -0.182 0.000 1.217 151 H CA -0.813 55.140 56.048 -0.159 0.000 1.168 151 H CB 1.801 31.457 29.762 -0.178 0.000 1.891 151 H HN 0.185 nan 8.280 nan 0.000 0.566 152 S N 0.353 116.065 115.700 0.020 0.000 2.599 152 S HA 0.832 5.302 4.470 -0.000 0.000 0.287 152 S C -1.364 173.208 174.600 -0.045 0.000 1.105 152 S CA -0.687 57.486 58.200 -0.046 0.000 0.899 152 S CB 1.665 64.849 63.200 -0.027 0.000 1.100 152 S HN 0.399 nan 8.310 nan 0.000 0.482 153 V N 0.718 120.603 119.914 -0.048 0.000 3.012 153 V HA 0.552 4.671 4.120 -0.000 0.000 0.307 153 V C -0.536 175.566 176.094 0.013 0.000 1.166 153 V CA -1.054 61.242 62.300 -0.007 0.000 0.974 153 V CB 2.003 33.820 31.823 -0.011 0.000 1.040 153 V HN 0.968 nan 8.190 nan 0.000 0.428 154 R N 0.820 121.347 120.500 0.045 0.000 2.340 154 R HA 0.601 4.941 4.340 -0.000 0.000 0.300 154 R C -1.082 175.258 176.300 0.067 0.000 1.069 154 R CA -0.240 55.871 56.100 0.019 0.000 0.984 154 R CB 0.973 31.268 30.300 -0.010 0.000 1.003 154 R HN 0.766 nan 8.270 nan 0.000 0.459 155 C N 4.224 123.528 119.300 0.008 0.000 2.379 155 C HA 0.332 4.792 4.460 -0.000 0.000 0.323 155 C C -0.510 174.465 174.990 -0.025 0.000 1.262 155 C CA -0.927 58.109 59.018 0.030 0.000 1.581 155 C CB 0.825 28.557 27.740 -0.013 0.000 2.221 155 C HN 0.602 nan 8.230 nan 0.000 0.497 156 L N 5.100 126.342 121.223 0.033 0.000 2.264 156 L HA 0.519 4.859 4.340 -0.000 0.000 0.287 156 L C -0.340 176.533 176.870 0.005 0.000 1.039 156 L CA 0.170 55.002 54.840 -0.014 0.000 0.829 156 L CB 0.724 42.778 42.059 -0.009 0.000 1.211 156 L HN 0.547 nan 8.230 nan 0.000 0.427 157 V N 5.037 124.938 119.914 -0.023 0.000 2.356 157 V HA 0.212 4.331 4.120 -0.000 0.000 0.258 157 V C 1.049 177.206 176.094 0.106 0.000 1.065 157 V CA -0.116 62.205 62.300 0.035 0.000 0.935 157 V CB 0.055 31.859 31.823 -0.032 0.000 1.061 157 V HN 0.924 nan 8.190 nan 0.000 0.484 158 T N 2.555 117.178 114.554 0.115 0.000 2.791 158 T HA 0.005 4.355 4.350 -0.000 0.000 0.323 158 T C 1.185 175.985 174.700 0.166 0.000 1.082 158 T CA -0.039 62.132 62.100 0.118 0.000 1.084 158 T CB 0.793 69.722 68.868 0.102 0.000 0.992 158 T HN 0.488 nan 8.240 nan 0.000 0.547 159 R N 0.435 121.023 120.500 0.145 0.000 2.115 159 R HA -0.027 4.313 4.340 -0.000 0.000 0.230 159 R C 2.489 178.896 176.300 0.178 0.000 1.111 159 R CA 1.875 58.078 56.100 0.172 0.000 0.976 159 R CB -0.816 29.563 30.300 0.130 0.000 0.870 159 R HN 0.954 nan 8.270 nan 0.000 0.445 160 E N -0.558 119.725 120.200 0.139 0.000 2.097 160 E HA -0.248 4.102 4.350 -0.000 0.000 0.196 160 E C 1.579 178.266 176.600 0.145 0.000 1.000 160 E CA 1.546 58.019 56.400 0.121 0.000 0.804 160 E CB -0.153 29.604 29.700 0.094 0.000 0.740 160 E HN 0.429 nan 8.360 nan 0.000 0.454 161 A N 0.676 123.610 122.820 0.190 0.000 1.968 161 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 161 A C 2.158 179.934 177.584 0.320 0.000 1.169 161 A CA 0.726 52.905 52.037 0.236 0.000 0.638 161 A CB -0.419 18.789 19.000 0.345 0.000 0.812 161 A HN 0.311 nan 8.150 nan 0.000 0.446 162 L N -0.470 120.997 121.223 0.406 0.000 2.275 162 L HA -0.124 4.216 4.340 -0.000 0.000 0.215 162 L C 1.582 178.748 176.870 0.493 0.000 1.119 162 L CA 0.953 56.118 54.840 0.542 0.000 0.790 162 L CB -0.335 42.042 42.059 0.530 0.000 0.919 162 L HN 0.384 nan 8.230 nan 0.000 0.443 163 D N -1.000 119.582 120.400 0.302 0.000 2.197 163 D HA -0.079 4.561 4.640 -0.000 0.000 0.212 163 D C 1.741 178.129 176.300 0.146 0.000 0.963 163 D CA 1.616 55.746 54.000 0.217 0.000 0.864 163 D CB -0.045 40.840 40.800 0.141 0.000 1.009 163 D HN 0.266 nan 8.370 nan 0.000 0.479 164 T N -0.093 114.516 114.554 0.091 0.000 3.473 164 T HA 0.162 4.512 4.350 -0.000 0.000 0.247 164 T C 0.475 175.137 174.700 -0.064 0.000 1.010 164 T CA -0.463 61.648 62.100 0.018 0.000 0.940 164 T CB -0.640 68.231 68.868 0.004 0.000 1.068 164 T HN -0.015 nan 8.240 nan 0.000 0.604 165 S N -0.874 114.797 115.700 -0.048 0.000 2.600 165 S HA 0.491 4.961 4.470 -0.000 0.000 0.300 165 S C 0.077 174.605 174.600 -0.121 0.000 1.087 165 S CA -0.943 57.105 58.200 -0.253 0.000 0.965 165 S CB 2.064 64.946 63.200 -0.531 0.000 1.089 165 S HN 0.116 nan 8.310 nan 0.000 0.496 166 D N 0.256 120.511 120.400 -0.243 0.000 2.087 166 D HA 0.047 4.687 4.640 -0.000 0.000 0.210 166 D C 0.078 176.447 176.300 0.115 0.000 0.973 166 D CA 1.127 55.076 54.000 -0.086 0.000 0.882 166 D CB -0.484 40.234 40.800 -0.136 0.000 1.019 166 D HN 0.733 nan 8.370 nan 0.000 0.450 173 G N 2.433 110.469 108.800 -1.273 0.000 2.907 173 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.686 173 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.686 173 G C -0.541 174.128 174.900 -0.385 0.000 1.115 173 G CA -0.344 44.403 45.100 -0.588 0.000 0.760 173 G HN 0.683 nan 8.290 nan 0.000 0.620 174 F N 1.345 121.267 119.950 -0.048 0.000 2.335 174 F HA 0.184 4.711 4.527 -0.000 0.000 0.296 174 F C 2.308 178.130 175.800 0.036 0.000 1.091 174 F CA 0.742 58.784 58.000 0.071 0.000 1.399 174 F CB 0.048 39.049 39.000 0.001 0.000 1.067 174 F HN 0.384 nan 8.300 nan 0.000 0.520 175 R N 0.631 121.234 120.500 0.172 0.000 2.502 175 R HA 0.235 4.575 4.340 -0.000 0.000 0.292 175 R C 1.098 177.449 176.300 0.085 0.000 0.998 175 R CA 1.112 57.274 56.100 0.103 0.000 1.056 175 R CB -0.383 29.952 30.300 0.058 0.000 0.939 175 R HN 0.491 nan 8.270 nan 0.000 0.411 176 G N 1.273 110.124 108.800 0.084 0.000 2.380 176 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.197 176 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.197 176 G C 0.673 175.627 174.900 0.090 0.000 1.001 176 G CA 0.131 45.275 45.100 0.073 0.000 0.668 176 G HN 0.619 nan 8.290 nan 0.000 0.483 177 T N -0.377 114.253 114.554 0.125 0.000 3.134 177 T HA 0.486 4.836 4.350 -0.000 0.000 0.260 177 T C 0.383 175.146 174.700 0.104 0.000 1.027 177 T CA 0.475 62.653 62.100 0.130 0.000 0.913 177 T CB 0.530 69.514 68.868 0.194 0.000 1.046 177 T HN 0.298 nan 8.240 nan 0.000 0.553 178 E N 1.342 121.591 120.200 0.081 0.000 2.480 178 E HA 0.438 4.788 4.350 -0.000 0.000 0.258 178 E C 1.394 178.020 176.600 0.043 0.000 0.984 178 E CA 1.352 57.782 56.400 0.051 0.000 0.930 178 E CB -0.024 29.697 29.700 0.035 0.000 0.936 178 E HN 0.466 nan 8.360 nan 0.000 0.466 179 G N 2.853 111.674 108.800 0.035 0.000 2.238 179 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 179 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 179 G C 0.182 175.105 174.900 0.039 0.000 0.996 179 G CA -0.524 44.595 45.100 0.031 0.000 0.632 179 G HN 0.336 nan 8.290 nan 0.000 0.503 180 R N 0.351 120.881 120.500 0.051 0.000 2.582 180 R HA 0.549 4.889 4.340 -0.000 0.000 0.271 180 R C 0.862 177.196 176.300 0.057 0.000 1.078 180 R CA -0.454 55.681 56.100 0.057 0.000 1.127 180 R CB 0.571 30.917 30.300 0.076 0.000 1.038 180 R HN 0.329 nan 8.270 nan 0.000 0.500 181 L N 1.958 123.214 121.223 0.055 0.000 2.453 181 L HA 0.255 4.595 4.340 -0.000 0.000 0.261 181 L C -0.129 176.782 176.870 0.068 0.000 1.179 181 L CA -0.478 54.398 54.840 0.061 0.000 0.813 181 L CB 0.417 42.508 42.059 0.053 0.000 1.110 181 L HN 0.244 nan 8.230 nan 0.000 0.466 182 L N 2.651 123.920 121.223 0.076 0.000 2.436 182 L HA 0.459 4.798 4.340 -0.000 0.000 0.268 182 L C -1.069 175.847 176.870 0.076 0.000 0.974 182 L CA -0.320 54.571 54.840 0.086 0.000 0.826 182 L CB 1.865 43.960 42.059 0.060 0.000 1.291 182 L HN 0.331 nan 8.230 nan 0.000 0.406 183 L N 5.619 126.889 121.223 0.079 0.000 2.257 183 L HA 0.524 4.864 4.340 -0.000 0.000 0.290 183 L C -1.167 175.735 176.870 0.053 0.000 1.044 183 L CA 0.040 54.895 54.840 0.025 0.000 0.810 183 L CB 0.761 42.818 42.059 -0.004 0.000 1.193 183 L HN 0.518 nan 8.230 nan 0.000 0.425 184 L N 6.348 127.559 121.223 -0.021 0.000 2.272 184 L HA 0.345 4.684 4.340 -0.000 0.000 0.284 184 L C 0.861 177.696 176.870 -0.058 0.000 1.045 184 L CA -0.230 54.610 54.840 0.000 0.000 0.842 184 L CB 1.027 43.067 42.059 -0.031 0.000 1.224 184 L HN 0.754 nan 8.230 nan 0.000 0.430 185 Q N 0.705 120.496 119.800 -0.016 0.000 2.212 185 Q HA 0.054 4.394 4.340 -0.000 0.000 0.199 185 Q C -0.325 175.657 176.000 -0.031 0.000 0.950 185 Q CA 0.723 56.500 55.803 -0.043 0.000 0.863 185 Q CB 0.589 29.300 28.738 -0.044 0.000 0.944 185 Q HN 0.583 nan 8.270 nan 0.000 0.465 186 D N 0.169 120.570 120.400 0.003 0.000 2.469 186 D HA 0.282 4.921 4.640 -0.000 0.000 0.251 186 D C -1.102 175.216 176.300 0.030 0.000 1.173 186 D CA -0.132 53.876 54.000 0.014 0.000 0.882 186 D CB 1.365 42.181 40.800 0.027 0.000 1.129 186 D HN 0.088 nan 8.370 nan 0.000 0.549 187 C N 1.158 120.470 119.300 0.020 0.000 2.595 187 C HA 0.996 5.456 4.460 -0.000 0.000 0.338 187 C C 0.649 175.677 174.990 0.065 0.000 1.219 187 C CA -0.647 58.396 59.018 0.041 0.000 1.811 187 C CB 1.837 29.597 27.740 0.032 0.000 2.313 187 C HN 0.707 nan 8.230 nan 0.000 0.499 188 G N 0.241 109.099 108.800 0.096 0.000 2.760 188 G HA2 0.541 4.501 3.960 -0.000 0.000 0.296 188 G HA3 0.541 4.501 3.960 -0.000 0.000 0.296 188 G C -1.560 173.477 174.900 0.228 0.000 1.427 188 G CA -0.192 45.013 45.100 0.175 0.000 1.109 188 G HN 0.625 nan 8.290 nan 0.000 0.553 189 V N 2.972 122.978 119.914 0.152 0.000 2.461 189 V HA 0.437 4.557 4.120 -0.000 0.000 0.275 189 V C 0.031 176.185 176.094 0.100 0.000 1.047 189 V CA -0.223 62.135 62.300 0.097 0.000 0.955 189 V CB 0.594 32.409 31.823 -0.014 0.000 0.988 189 V HN 0.775 nan 8.190 nan 0.000 0.471 190 H N 2.212 121.071 119.070 -0.350 0.000 2.864 190 H HA 0.736 5.292 4.556 -0.000 0.000 0.354 190 H C -0.789 174.289 175.328 -0.415 0.000 1.208 190 H CA -0.803 54.955 56.048 -0.483 0.000 1.191 190 H CB 2.029 31.273 29.762 -0.864 0.000 1.889 190 H HN 0.341 nan 8.280 nan 0.000 0.574 191 V N 1.627 121.449 119.914 -0.153 0.000 2.380 191 V HA 0.188 4.308 4.120 -0.000 0.000 0.286 191 V C -0.275 175.857 176.094 0.064 0.000 1.015 191 V CA -0.795 61.421 62.300 -0.140 0.000 0.834 191 V CB 1.207 32.850 31.823 -0.301 0.000 1.009 191 V HN 0.632 nan 8.190 nan 0.000 0.428 192 Q N 3.876 123.816 119.800 0.234 0.000 2.296 192 Q HA 0.444 4.783 4.340 -0.000 0.000 0.262 192 Q C -0.634 175.367 176.000 0.002 0.000 0.981 192 Q CA -0.374 55.527 55.803 0.163 0.000 0.905 192 Q CB 1.453 30.251 28.738 0.100 0.000 1.186 192 Q HN 0.652 nan 8.270 nan 0.000 0.399 193 V N 2.623 122.528 119.914 -0.015 0.000 2.686 193 V HA 0.433 4.552 4.120 -0.000 0.000 0.295 193 V C 0.442 176.520 176.094 -0.027 0.000 1.057 193 V CA -0.691 61.584 62.300 -0.042 0.000 1.012 193 V CB 0.803 32.602 31.823 -0.040 0.000 1.006 193 V HN 0.956 nan 8.190 nan 0.000 0.477 194 A N 2.645 125.451 122.820 -0.023 0.000 2.565 194 A HA 0.287 4.607 4.320 -0.000 0.000 0.237 194 A C 0.721 178.301 177.584 -0.006 0.000 1.053 194 A CA 0.335 52.367 52.037 -0.008 0.000 0.755 194 A CB 0.064 19.070 19.000 0.010 0.000 0.980 194 A HN 0.995 nan 8.150 nan 0.000 0.506 195 E N 1.578 121.774 120.200 -0.006 0.000 3.139 195 E HA 0.179 4.529 4.350 -0.000 0.000 0.230 195 E C 1.002 177.600 176.600 -0.004 0.000 1.162 195 E CA 0.587 56.983 56.400 -0.006 0.000 0.976 195 E CB -0.122 29.571 29.700 -0.012 0.000 3.084 195 E HN 0.712 nan 8.360 nan 0.000 0.569 196 G N 0.334 109.131 108.800 -0.006 0.000 2.770 196 G HA2 0.396 4.356 3.960 -0.000 0.000 0.307 196 G HA3 0.396 4.356 3.960 -0.000 0.000 0.307 196 G C 0.873 175.772 174.900 -0.001 0.000 0.863 196 G CA 0.512 45.610 45.100 -0.004 0.000 1.595 196 G HN 0.476 nan 8.290 nan 0.000 0.496 197 G N 1.975 110.776 108.800 0.002 0.000 2.746 197 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.236 197 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.236 197 G C 1.063 175.969 174.900 0.009 0.000 1.172 197 G CA 0.670 45.773 45.100 0.005 0.000 0.736 197 G HN 1.862 nan 8.290 nan 0.000 0.519 198 A N 2.839 125.663 122.820 0.007 0.000 2.450 198 A HA 0.631 4.951 4.320 -0.000 0.000 0.255 198 A C -0.545 177.048 177.584 0.016 0.000 1.096 198 A CA -0.093 51.951 52.037 0.011 0.000 0.778 198 A CB 0.375 19.376 19.000 0.003 0.000 1.031 198 A HN 0.487 nan 8.150 nan 0.000 0.494 199 P HA 0.330 nan 4.420 nan 0.000 0.282 199 P C 0.075 177.375 177.300 0.001 0.000 1.286 199 P CA -0.065 63.062 63.100 0.046 0.000 0.777 199 P CB 0.552 32.318 31.700 0.111 0.000 1.184 200 A N -0.011 122.791 122.820 -0.030 0.000 2.366 200 A HA 0.318 4.638 4.320 -0.000 0.000 0.249 200 A C 0.153 177.648 177.584 -0.149 0.000 1.084 200 A CA -0.045 51.931 52.037 -0.101 0.000 0.794 200 A CB -0.191 18.712 19.000 -0.162 0.000 1.034 200 A HN 0.571 nan 8.150 nan 0.000 0.491 201 E N -0.537 119.579 120.200 -0.141 0.000 2.356 201 E HA 0.445 4.795 4.350 -0.000 0.000 0.275 201 E C -1.665 174.883 176.600 -0.087 0.000 0.904 201 E CA -0.541 55.795 56.400 -0.107 0.000 0.757 201 E CB 1.621 31.326 29.700 0.008 0.000 1.232 201 E HN 0.483 nan 8.360 nan 0.000 0.442 202 F N 1.722 121.677 119.950 0.007 0.000 2.382 202 F HA 0.350 4.877 4.527 -0.000 0.000 0.331 202 F C 0.146 176.009 175.800 0.105 0.000 1.121 202 F CA 0.152 58.150 58.000 -0.004 0.000 1.183 202 F CB 0.480 39.443 39.000 -0.062 0.000 1.207 202 F HN 0.380 nan 8.300 nan 0.000 0.555 203 Y N -0.376 120.063 120.300 0.232 0.000 2.689 203 Y HA 0.732 5.282 4.550 -0.000 0.000 0.333 203 Y C -2.265 173.710 175.900 0.125 0.000 1.208 203 Y CA -1.950 56.221 58.100 0.119 0.000 1.055 203 Y CB 0.883 39.375 38.460 0.053 0.000 1.304 203 Y HN 0.351 nan 8.280 nan 0.000 0.455 204 L N 2.729 124.109 121.223 0.260 0.000 2.329 204 L HA 0.504 4.844 4.340 -0.000 0.000 0.279 204 L C -0.616 176.349 176.870 0.158 0.000 1.014 204 L CA -0.896 54.020 54.840 0.126 0.000 0.814 204 L CB 2.046 44.194 42.059 0.148 0.000 1.257 204 L HN 0.746 nan 8.230 nan 0.000 0.424 205 Q N 2.560 122.340 119.800 -0.033 0.000 2.314 205 Q HA 0.439 4.779 4.340 -0.000 0.000 0.259 205 Q C -1.535 174.467 176.000 0.003 0.000 0.951 205 Q CA -0.550 55.218 55.803 -0.058 0.000 0.909 205 Q CB 2.022 30.528 28.738 -0.387 0.000 1.236 205 Q HN 0.448 nan 8.270 nan 0.000 0.444 206 V N 5.026 124.966 119.914 0.044 0.000 2.347 206 V HA 0.145 4.264 4.120 -0.000 0.000 0.280 206 V C 0.032 176.191 176.094 0.108 0.000 1.021 206 V CA -0.358 61.987 62.300 0.076 0.000 0.847 206 V CB 1.472 33.343 31.823 0.081 0.000 0.990 206 V HN 0.850 nan 8.190 nan 0.000 0.444 207 D N 3.860 124.319 120.400 0.099 0.000 2.349 207 D HA 0.146 4.785 4.640 -0.000 0.000 0.214 207 D C 0.725 177.094 176.300 0.115 0.000 1.063 207 D CA 0.333 54.395 54.000 0.104 0.000 0.847 207 D CB 0.728 41.572 40.800 0.072 0.000 0.933 207 D HN 0.505 nan 8.370 nan 0.000 0.513 208 R N 0.577 121.158 120.500 0.136 0.000 2.764 208 R HA 0.285 4.625 4.340 -0.000 0.000 0.250 208 R C -1.881 174.497 176.300 0.130 0.000 1.122 208 R CA -0.609 55.538 56.100 0.079 0.000 1.022 208 R CB 0.580 30.881 30.300 0.001 0.000 1.266 208 R HN -0.098 nan 8.270 nan 0.000 0.454 209 F N 0.136 120.077 119.950 -0.015 0.000 2.715 209 F HA 0.857 5.384 4.527 -0.000 0.000 0.318 209 F C -1.433 174.320 175.800 -0.078 0.000 1.141 209 F CA -1.034 56.948 58.000 -0.030 0.000 0.950 209 F CB 2.229 41.240 39.000 0.018 0.000 1.374 209 F HN 0.327 nan 8.300 nan 0.000 0.477 210 S N 1.541 117.256 115.700 0.025 0.000 2.626 210 S HA 0.557 5.027 4.470 -0.000 0.000 0.275 210 S C -1.616 173.029 174.600 0.074 0.000 1.175 210 S CA -0.509 57.610 58.200 -0.136 0.000 0.982 210 S CB 0.947 64.046 63.200 -0.167 0.000 1.093 210 S HN 0.775 nan 8.310 nan 0.000 0.472 211 L N 4.561 125.812 121.223 0.047 0.000 2.426 211 L HA 0.456 4.796 4.340 -0.000 0.000 0.271 211 L C -0.223 176.660 176.870 0.021 0.000 1.169 211 L CA 0.524 55.403 54.840 0.066 0.000 0.836 211 L CB 0.429 42.502 42.059 0.022 0.000 1.112 211 L HN 0.588 nan 8.230 nan 0.000 0.465 212 L N 5.129 126.375 121.223 0.038 0.000 2.334 212 L HA 0.464 4.804 4.340 -0.000 0.000 0.270 212 L C -1.354 175.533 176.870 0.028 0.000 1.018 212 L CA -1.611 53.243 54.840 0.023 0.000 0.811 212 L CB 1.347 43.421 42.059 0.025 0.000 1.271 212 L HN 0.475 nan 8.230 nan 0.000 0.443 213 P HA -0.068 nan 4.420 nan 0.000 0.217 213 P C 0.514 177.830 177.300 0.027 0.000 1.151 213 P CA 0.700 63.813 63.100 0.023 0.000 0.828 213 P CB -0.058 31.651 31.700 0.016 0.000 0.788 214 T N 2.144 116.714 114.554 0.026 0.000 2.871 214 T HA 0.037 4.386 4.350 -0.000 0.000 0.296 214 T C 0.155 174.874 174.700 0.032 0.000 0.998 214 T CA 0.621 62.737 62.100 0.027 0.000 1.162 214 T CB 0.363 69.246 68.868 0.026 0.000 0.947 214 T HN 0.154 nan 8.240 nan 0.000 0.536 215 E N 2.406 122.623 120.200 0.029 0.000 2.212 215 E HA 0.476 4.826 4.350 -0.000 0.000 0.268 215 E C -0.697 175.918 176.600 0.026 0.000 0.902 215 E CA -0.669 55.749 56.400 0.031 0.000 0.779 215 E CB 1.347 31.066 29.700 0.032 0.000 1.172 215 E HN 0.615 nan 8.360 nan 0.000 0.409 216 Q N 3.004 122.819 119.800 0.025 0.000 2.534 216 Q HA 0.415 4.755 4.340 -0.000 0.000 0.290 216 Q C -2.653 173.357 176.000 0.017 0.000 0.991 216 Q CA -2.214 53.601 55.803 0.020 0.000 0.783 216 Q CB 2.299 31.049 28.738 0.020 0.000 1.470 216 Q HN 0.366 nan 8.270 nan 0.000 0.406 217 P HA 0.158 nan 4.420 nan 0.000 0.271 217 P C -1.283 176.021 177.300 0.007 0.000 1.218 217 P CA 0.002 63.107 63.100 0.009 0.000 0.780 217 P CB 0.516 32.220 31.700 0.006 0.000 0.901 218 R N 1.836 122.339 120.500 0.005 0.000 2.254 218 R HA 0.472 4.812 4.340 -0.000 0.000 0.318 218 R C -0.366 175.932 176.300 -0.005 0.000 1.031 218 R CA -0.506 55.595 56.100 0.001 0.000 0.905 218 R CB 0.426 30.727 30.300 0.001 0.000 1.050 218 R HN 0.454 nan 8.270 nan 0.000 0.456 219 L N 2.846 124.064 121.223 -0.010 0.000 2.334 219 L HA 0.480 4.819 4.340 -0.000 0.000 0.276 219 L C 0.559 177.416 176.870 -0.021 0.000 1.014 219 L CA -1.127 53.703 54.840 -0.015 0.000 0.815 219 L CB 1.614 43.662 42.059 -0.018 0.000 1.268 219 L HN 0.473 nan 8.230 nan 0.000 0.428 220 R N 2.013 122.501 120.500 -0.020 0.000 2.756 220 R HA 0.339 4.679 4.340 -0.000 0.000 0.264 220 R C -1.330 174.950 176.300 -0.034 0.000 1.026 220 R CA 0.241 56.328 56.100 -0.022 0.000 1.121 220 R CB 0.902 31.191 30.300 -0.018 0.000 0.999 220 R HN 0.457 nan 8.270 nan 0.000 0.449 221 V N 5.371 125.264 119.914 -0.035 0.000 3.077 221 V HA 0.404 4.524 4.120 -0.000 0.000 0.299 221 V C -2.331 173.745 176.094 -0.029 0.000 1.276 221 V CA -1.519 60.750 62.300 -0.052 0.000 0.993 221 V CB 2.770 34.552 31.823 -0.068 0.000 1.076 221 V HN 0.881 nan 8.190 nan 0.000 0.434 222 P HA 0.321 nan 4.420 nan 0.000 0.276 222 P C -0.138 177.209 177.300 0.080 0.000 1.244 222 P CA -0.031 63.086 63.100 0.028 0.000 0.801 222 P CB 0.997 32.721 31.700 0.040 0.000 1.006 223 G N -0.084 108.758 108.800 0.069 0.000 2.432 223 G HA2 0.184 4.144 3.960 -0.000 0.000 0.257 223 G HA3 0.184 4.144 3.960 -0.000 0.000 0.257 223 G C 1.414 176.356 174.900 0.069 0.000 1.238 223 G CA -0.532 44.602 45.100 0.057 0.000 0.838 223 G HN 0.765 nan 8.290 nan 0.000 0.547 224 C N 1.201 120.493 119.300 -0.014 0.000 2.419 224 C HA -0.033 4.427 4.460 -0.000 0.000 0.283 224 C C 1.905 176.800 174.990 -0.157 0.000 1.373 224 C CA 0.179 59.046 59.018 -0.251 0.000 1.781 224 C CB -0.878 26.689 27.740 -0.288 0.000 1.886 224 C HN 0.687 nan 8.230 nan 0.000 0.520 225 N N 0.937 119.622 118.700 -0.026 0.000 2.521 225 N HA -0.042 4.697 4.740 -0.000 0.000 0.188 225 N C 1.591 177.116 175.510 0.024 0.000 1.146 225 N CA 0.698 53.762 53.050 0.024 0.000 0.893 225 N CB -0.240 38.274 38.487 0.046 0.000 0.975 225 N HN 0.760 nan 8.380 nan 0.000 0.451 226 Q N -0.010 119.802 119.800 0.020 0.000 2.408 226 Q HA 0.025 4.365 4.340 -0.000 0.000 0.205 226 Q C 0.098 176.125 176.000 0.044 0.000 0.919 226 Q CA 0.098 55.928 55.803 0.045 0.000 0.932 226 Q CB 0.457 29.230 28.738 0.060 0.000 1.058 226 Q HN 0.245 nan 8.270 nan 0.000 0.517 227 D N 0.504 120.904 120.400 -0.002 0.000 2.348 227 D HA 0.000 4.640 4.640 -0.000 0.000 0.253 227 D C 0.937 177.245 176.300 0.013 0.000 1.161 227 D CA -0.063 53.935 54.000 -0.004 0.000 0.876 227 D CB 1.182 41.898 40.800 -0.141 0.000 1.160 227 D HN 0.109 nan 8.370 nan 0.000 0.459 228 L N 3.229 124.474 121.223 0.037 0.000 2.043 228 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 228 L C 1.898 178.795 176.870 0.045 0.000 1.075 228 L CA 1.034 55.905 54.840 0.051 0.000 0.752 228 L CB -0.339 41.747 42.059 0.046 0.000 0.891 228 L HN 0.455 nan 8.230 nan 0.000 0.432 229 D N -0.169 120.241 120.400 0.018 0.000 2.117 229 D HA -0.124 4.515 4.640 -0.000 0.000 0.198 229 D C 2.382 178.682 176.300 0.000 0.000 0.982 229 D CA 1.210 55.215 54.000 0.008 0.000 0.828 229 D CB -0.098 40.694 40.800 -0.013 0.000 0.967 229 D HN 0.161 nan 8.370 nan 0.000 0.464 230 V N 1.150 121.045 119.914 -0.032 0.000 2.295 230 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 230 V C 2.581 178.728 176.094 0.088 0.000 1.049 230 V CA 1.590 63.871 62.300 -0.033 0.000 1.024 230 V CB -0.574 31.195 31.823 -0.089 0.000 0.648 230 V HN 0.159 nan 8.190 nan 0.000 0.447 231 Q N -0.318 119.526 119.800 0.073 0.000 2.135 231 Q HA -0.272 4.068 4.340 -0.000 0.000 0.204 231 Q C 2.416 178.499 176.000 0.139 0.000 0.981 231 Q CA 1.998 57.852 55.803 0.085 0.000 0.856 231 Q CB -0.200 28.649 28.738 0.185 0.000 0.902 231 Q HN 0.604 nan 8.270 nan 0.000 0.425 232 K N 1.063 121.555 120.400 0.153 0.000 2.026 232 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 232 K C 2.036 178.719 176.600 0.138 0.000 1.048 232 K CA 1.589 57.977 56.287 0.168 0.000 0.929 232 K CB -0.059 32.504 32.500 0.105 0.000 0.713 232 K HN -0.062 nan 8.250 nan 0.000 0.439 233 K N 0.537 121.005 120.400 0.112 0.000 2.103 233 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 233 K C 2.152 178.871 176.600 0.198 0.000 1.048 233 K CA 1.127 57.498 56.287 0.139 0.000 0.930 233 K CB -0.140 32.416 32.500 0.092 0.000 0.716 233 K HN 0.135 nan 8.250 nan 0.000 0.444 234 L N 0.365 121.674 121.223 0.144 0.000 2.017 234 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 234 L C 1.246 177.936 176.870 -0.300 0.000 1.073 234 L CA 1.715 56.412 54.840 -0.238 0.000 0.745 234 L CB -0.544 41.147 42.059 -0.614 0.000 0.894 234 L HN 0.202 nan 8.230 nan 0.000 0.432 235 Y N -0.484 119.836 120.300 0.034 0.000 2.542 235 Y HA 0.015 4.565 4.550 -0.000 0.000 0.326 235 Y C 1.452 177.371 175.900 0.031 0.000 1.218 235 Y CA 0.367 58.477 58.100 0.018 0.000 1.277 235 Y CB -0.669 37.801 38.460 0.017 0.000 1.064 235 Y HN 0.332 nan 8.280 nan 0.000 0.499 236 D N -2.770 117.702 120.400 0.121 0.000 2.454 236 D HA 0.057 4.697 4.640 -0.000 0.000 0.219 236 D C 1.672 178.021 176.300 0.082 0.000 1.081 236 D CA 0.471 54.530 54.000 0.099 0.000 0.867 236 D CB -0.019 40.835 40.800 0.090 0.000 1.054 236 D HN 0.216 nan 8.370 nan 0.000 0.500 237 C N 0.192 119.541 119.300 0.082 0.000 2.492 237 C HA 0.154 4.614 4.460 -0.000 0.000 0.279 237 C C 2.543 177.622 174.990 0.147 0.000 1.335 237 C CA 0.098 59.192 59.018 0.126 0.000 1.734 237 C CB -0.768 27.032 27.740 0.100 0.000 2.027 237 C HN 0.318 nan 8.230 nan 0.000 0.496 238 L N 0.580 121.847 121.223 0.073 0.000 2.141 238 L HA -0.059 4.281 4.340 -0.000 0.000 0.209 238 L C 1.717 178.647 176.870 0.100 0.000 1.094 238 L CA 1.215 56.105 54.840 0.084 0.000 0.763 238 L CB -0.529 41.577 42.059 0.078 0.000 0.908 238 L HN 0.208 nan 8.230 nan 0.000 0.437 239 E N 0.304 120.560 120.200 0.092 0.000 2.335 239 E HA 0.052 4.402 4.350 -0.000 0.000 0.191 239 E C -0.181 176.441 176.600 0.038 0.000 1.077 239 E CA 0.226 56.666 56.400 0.066 0.000 1.010 239 E CB 0.154 29.895 29.700 0.067 0.000 1.141 239 E HN 0.320 nan 8.360 nan 0.000 0.452 240 E N -0.436 119.784 120.200 0.033 0.000 3.923 240 E HA 0.112 4.462 4.350 -0.000 0.000 0.169 240 E C -0.668 175.853 176.600 -0.132 0.000 1.035 240 E CA -0.100 56.274 56.400 -0.044 0.000 1.513 240 E CB 0.394 30.053 29.700 -0.068 0.000 1.154 240 E HN 0.075 nan 8.360 nan 0.000 0.396 241 H N 0.000 119.071 119.070 0.001 0.000 2.539 241 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 241 H CA 0.000 56.045 56.048 -0.004 0.000 1.023 241 H CB 0.000 29.753 29.762 -0.014 0.000 1.292 241 H HN 0.000 nan 8.280 nan 0.000 0.496