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 1s1i_1_G DATA FIRST_RESID 101 DATA SEQUENCE AAEKKERLTK EAAAVAEGKS KQDASPKPYA VKYGLNHVVA LIENKKAKLV DATA SEQUENCE LIANDVDPIE LVVFLPALCK KMGVPYAIVK GKARLGTLVN QKTSAVAALT DATA SEQUENCE EVRAEDEAAL AKLVSTIDA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 101 A C 0.000 177.581 177.584 -0.004 0.000 1.274 101 A CA 0.000 52.041 52.037 0.007 0.000 0.836 101 A CB 0.000 19.007 19.000 0.012 0.000 0.831 102 A N 0.139 122.952 122.820 -0.011 0.000 2.366 102 A HA 0.574 4.894 4.320 0.000 0.000 0.249 102 A C -0.284 177.283 177.584 -0.028 0.000 1.084 102 A CA 0.050 52.077 52.037 -0.018 0.000 0.794 102 A CB -0.021 18.965 19.000 -0.022 0.000 1.034 102 A HN 0.481 nan 8.150 nan 0.000 0.491 103 E N 0.806 120.992 120.200 -0.025 0.000 2.166 103 E HA 0.287 4.637 4.350 0.000 0.000 0.275 103 E C -0.530 176.051 176.600 -0.032 0.000 0.941 103 E CA -0.500 55.883 56.400 -0.027 0.000 0.784 103 E CB 1.697 31.386 29.700 -0.019 0.000 1.115 103 E HN 0.669 nan 8.360 nan 0.000 0.399 104 K N 1.525 121.901 120.400 -0.040 0.000 2.118 104 K HA 0.421 4.741 4.320 0.000 0.000 0.264 104 K C -0.028 176.553 176.600 -0.031 0.000 1.000 104 K CA -0.815 55.447 56.287 -0.041 0.000 0.929 104 K CB 1.266 33.735 32.500 -0.053 0.000 1.021 104 K HN -0.032 nan 8.250 nan 0.000 0.463 105 K N 1.580 121.963 120.400 -0.027 0.000 2.164 105 K HA 0.110 4.430 4.320 0.000 0.000 0.258 105 K C -0.478 176.109 176.600 -0.022 0.000 0.951 105 K CA -0.639 55.635 56.287 -0.022 0.000 0.844 105 K CB 1.691 34.180 32.500 -0.018 0.000 1.099 105 K HN 0.698 nan 8.250 nan 0.000 0.435 106 E N 4.343 124.531 120.200 -0.019 0.000 1.842 106 E HA -0.013 4.337 4.350 0.000 0.000 0.278 106 E C 0.288 176.878 176.600 -0.017 0.000 1.171 106 E CA 0.262 56.651 56.400 -0.018 0.000 1.127 106 E CB -0.054 29.637 29.700 -0.016 0.000 1.100 106 E HN 0.679 nan 8.360 nan 0.000 0.456 107 R N 1.180 121.669 120.500 -0.018 0.000 3.262 107 R HA 0.026 4.366 4.340 0.000 0.000 0.076 107 R C 1.280 177.569 176.300 -0.018 0.000 0.789 107 R CA -0.494 55.596 56.100 -0.016 0.000 2.301 107 R CB -0.359 29.933 30.300 -0.014 0.000 1.525 107 R HN 0.095 nan 8.270 nan 0.000 0.473 108 L N 2.532 123.743 121.223 -0.021 0.000 2.046 108 L HA 0.065 4.405 4.340 0.000 0.000 0.208 108 L C 0.731 177.585 176.870 -0.027 0.000 1.077 108 L CA 1.765 56.591 54.840 -0.024 0.000 0.747 108 L CB -1.247 40.795 42.059 -0.029 0.000 0.896 108 L HN 0.233 nan 8.230 nan 0.000 0.432 109 T N 3.068 117.605 114.554 -0.028 0.000 3.162 109 T HA 0.299 4.649 4.350 0.000 0.000 0.264 109 T C 0.288 174.974 174.700 -0.023 0.000 0.959 109 T CA 0.373 62.455 62.100 -0.029 0.000 1.118 109 T CB -0.103 68.746 68.868 -0.030 0.000 0.979 109 T HN 0.280 nan 8.240 nan 0.000 0.679 110 K N 1.299 121.686 120.400 -0.022 0.000 3.255 110 K HA 0.211 4.531 4.320 0.000 0.000 0.324 110 K C -0.393 176.195 176.600 -0.020 0.000 1.085 110 K CA -1.093 55.183 56.287 -0.019 0.000 0.804 110 K CB 1.014 33.503 32.500 -0.017 0.000 1.480 110 K HN 0.196 nan 8.250 nan 0.000 0.406 111 E N -1.300 118.889 120.200 -0.019 0.000 3.043 111 E HA -0.269 4.081 4.350 0.000 0.000 0.368 111 E C -0.727 175.861 176.600 -0.021 0.000 1.459 111 E CA 1.745 58.133 56.400 -0.019 0.000 1.337 111 E CB -1.373 28.315 29.700 -0.019 0.000 1.696 111 E HN 0.675 nan 8.360 nan 0.000 0.520 112 A N 0.619 123.426 122.820 -0.022 0.000 2.291 112 A HA 0.714 5.034 4.320 0.000 0.000 0.311 112 A C 0.837 178.408 177.584 -0.022 0.000 1.224 112 A CA 0.688 52.713 52.037 -0.021 0.000 0.821 112 A CB 1.422 20.410 19.000 -0.020 0.000 1.172 112 A HN 0.658 nan 8.150 nan 0.000 0.494 113 A N 2.559 125.367 122.820 -0.020 0.000 1.902 113 A HA 0.151 4.471 4.320 0.000 0.000 0.217 113 A C 2.301 179.875 177.584 -0.017 0.000 1.181 113 A CA 2.275 54.299 52.037 -0.021 0.000 0.623 113 A CB -0.740 18.251 19.000 -0.015 0.000 0.818 113 A HN 1.686 nan 8.150 nan 0.000 0.443 114 A N -0.810 122.006 122.820 -0.006 0.000 1.933 114 A HA 0.186 4.506 4.320 0.000 0.000 0.218 114 A C 1.565 179.153 177.584 0.008 0.000 1.175 114 A CA 1.498 53.540 52.037 0.010 0.000 0.628 114 A CB -0.882 18.124 19.000 0.009 0.000 0.814 114 A HN 0.589 nan 8.150 nan 0.000 0.444 115 V N -1.807 118.103 119.914 -0.007 0.000 3.556 115 V HA 0.460 4.580 4.120 0.000 0.000 0.292 115 V C 1.905 177.981 176.094 -0.030 0.000 1.030 115 V CA 0.273 62.568 62.300 -0.009 0.000 1.009 115 V CB 1.137 32.953 31.823 -0.012 0.000 1.242 115 V HN 0.532 nan 8.190 nan 0.000 0.431 116 A N 0.461 123.261 122.820 -0.034 0.000 1.986 116 A HA -0.082 4.238 4.320 0.000 0.000 0.220 116 A C 1.205 178.756 177.584 -0.055 0.000 1.171 116 A CA 1.152 53.155 52.037 -0.057 0.000 0.640 116 A CB -0.623 18.351 19.000 -0.044 0.000 0.811 116 A HN 0.854 nan 8.150 nan 0.000 0.451 117 E N -0.289 119.888 120.200 -0.038 0.000 2.470 117 E HA 0.288 4.638 4.350 0.000 0.000 0.258 117 E C 0.697 177.275 176.600 -0.038 0.000 1.295 117 E CA 0.616 56.995 56.400 -0.034 0.000 1.032 117 E CB -0.145 29.540 29.700 -0.026 0.000 0.980 117 E HN 0.324 nan 8.360 nan 0.000 0.500 118 G N 0.183 108.964 108.800 -0.032 0.000 2.522 118 G HA2 0.278 4.238 3.960 0.000 0.000 0.304 118 G HA3 0.278 4.238 3.960 0.000 0.000 0.304 118 G C -0.243 174.643 174.900 -0.024 0.000 1.210 118 G CA -0.575 44.507 45.100 -0.030 0.000 0.960 118 G HN 0.301 nan 8.290 nan 0.000 0.497 119 K N -0.902 119.486 120.400 -0.021 0.000 2.382 119 K HA 0.362 4.682 4.320 0.000 0.000 0.275 119 K C 0.168 176.757 176.600 -0.018 0.000 1.009 119 K CA 0.277 56.553 56.287 -0.019 0.000 0.970 119 K CB 1.405 33.896 32.500 -0.016 0.000 0.934 119 K HN 0.560 nan 8.250 nan 0.000 0.479 120 S N 1.637 117.325 115.700 -0.019 0.000 6.612 120 S HA -0.123 4.347 4.470 0.000 0.000 0.085 120 S C 0.786 175.373 174.600 -0.022 0.000 1.265 120 S CA 0.491 58.679 58.200 -0.019 0.000 1.330 120 S CB -0.711 62.478 63.200 -0.018 0.000 1.817 120 S HN 0.687 nan 8.310 nan 0.000 0.551 121 K N 1.961 122.346 120.400 -0.024 0.000 2.280 121 K HA 0.133 4.454 4.320 0.000 0.000 0.202 121 K C 1.810 178.391 176.600 -0.031 0.000 1.047 121 K CA 1.894 58.163 56.287 -0.029 0.000 0.942 121 K CB -0.463 32.020 32.500 -0.029 0.000 0.739 121 K HN 0.311 nan 8.250 nan 0.000 0.457 122 Q N 1.424 121.208 119.800 -0.026 0.000 2.170 122 Q HA -0.190 4.150 4.340 0.000 0.000 0.203 122 Q C 1.011 176.994 176.000 -0.029 0.000 0.976 122 Q CA 2.265 58.053 55.803 -0.025 0.000 0.858 122 Q CB -0.285 28.442 28.738 -0.018 0.000 0.907 122 Q HN 0.803 nan 8.270 nan 0.000 0.433 123 D N -0.150 120.234 120.400 -0.027 0.000 2.144 123 D HA -0.040 4.600 4.640 0.000 0.000 0.200 123 D C 0.652 176.931 176.300 -0.034 0.000 0.978 123 D CA 0.992 54.975 54.000 -0.028 0.000 0.833 123 D CB -0.425 40.361 40.800 -0.024 0.000 0.961 123 D HN 0.236 nan 8.370 nan 0.000 0.470 124 A N -1.009 121.788 122.820 -0.038 0.000 2.386 124 A HA 0.501 4.821 4.320 0.000 0.000 0.246 124 A C 1.373 178.921 177.584 -0.060 0.000 1.089 124 A CA 0.481 52.489 52.037 -0.049 0.000 0.790 124 A CB 0.218 19.187 19.000 -0.052 0.000 1.042 124 A HN 0.329 nan 8.150 nan 0.000 0.497 125 S N -1.022 114.627 115.700 -0.086 0.000 1.718 125 S HA -0.158 4.312 4.470 0.000 0.000 0.238 125 S C -1.272 173.290 174.600 -0.063 0.000 0.893 125 S CA 1.314 59.452 58.200 -0.104 0.000 1.410 125 S CB -2.531 60.619 63.200 -0.084 0.000 1.761 125 S HN 0.666 nan 8.310 nan 0.000 0.531 126 P HA 0.056 nan 4.420 nan 0.000 0.217 126 P C 1.277 178.565 177.300 -0.021 0.000 1.154 126 P CA 1.257 64.336 63.100 -0.035 0.000 0.841 126 P CB -0.023 31.651 31.700 -0.044 0.000 0.788 127 K N -1.418 118.967 120.400 -0.025 0.000 2.062 127 K HA 0.012 4.332 4.320 0.000 0.000 0.205 127 K C -1.105 175.494 176.600 -0.002 0.000 1.051 127 K CA 0.880 57.160 56.287 -0.012 0.000 0.941 127 K CB -1.655 30.835 32.500 -0.016 0.000 0.719 127 K HN 0.292 nan 8.250 nan 0.000 0.440 128 P HA 0.007 nan 4.420 nan 0.000 0.307 128 P C -0.951 176.320 177.300 -0.048 0.000 1.306 128 P CA -0.184 62.866 63.100 -0.083 0.000 0.742 128 P CB 0.213 31.799 31.700 -0.190 0.000 1.349 129 Y N -2.129 118.163 120.300 -0.013 0.000 2.352 129 Y HA 0.784 5.334 4.550 0.000 0.000 0.339 129 Y C -0.343 175.549 175.900 -0.013 0.000 0.992 129 Y CA -1.675 56.416 58.100 -0.015 0.000 1.100 129 Y CB 0.547 38.999 38.460 -0.012 0.000 1.192 129 Y HN 0.729 nan 8.280 nan 0.000 0.458 130 A N 1.446 124.346 122.820 0.133 0.000 2.434 130 A HA 0.463 4.783 4.320 0.000 0.000 0.686 130 A C -0.867 176.728 177.584 0.018 0.000 0.138 130 A CA -0.659 51.430 52.037 0.087 0.000 0.028 130 A CB -1.596 17.467 19.000 0.105 0.000 3.971 130 A HN 2.483 nan 8.150 nan 0.000 0.548 131 V N -2.614 117.307 119.914 0.010 0.000 3.278 131 V HA 0.943 5.063 4.120 0.000 0.000 0.276 131 V C -0.860 175.234 176.094 0.000 0.000 1.848 131 V CA -0.767 61.528 62.300 -0.009 0.000 0.998 131 V CB 1.268 33.062 31.823 -0.049 0.000 1.233 131 V HN 1.633 nan 8.190 nan 0.000 0.482 132 K N -1.238 119.168 120.400 0.009 0.000 2.197 132 K HA 0.731 5.051 4.320 0.000 0.000 0.247 132 K C -1.040 175.582 176.600 0.038 0.000 1.077 132 K CA -0.386 55.943 56.287 0.070 0.000 0.882 132 K CB 1.783 34.370 32.500 0.144 0.000 1.396 132 K HN 0.815 nan 8.250 nan 0.000 0.482 133 Y N -0.748 119.569 120.300 0.029 0.000 2.583 133 Y HA 0.367 4.917 4.550 0.000 0.000 0.116 133 Y C 1.447 177.383 175.900 0.060 0.000 0.926 133 Y CA 0.239 58.351 58.100 0.020 0.000 1.758 133 Y CB -0.675 37.792 38.460 0.013 0.000 1.119 133 Y HN 0.672 nan 8.280 nan 0.000 0.307 134 G N 0.636 109.661 108.800 0.374 0.000 2.553 134 G HA2 0.141 4.101 3.960 0.000 0.000 0.278 134 G HA3 0.141 4.101 3.960 0.000 0.000 0.278 134 G C 0.741 175.729 174.900 0.147 0.000 1.349 134 G CA -0.248 44.966 45.100 0.191 0.000 1.037 134 G HN 0.422 nan 8.290 nan 0.000 0.508 135 L N 0.130 121.396 121.223 0.071 0.000 2.046 135 L HA -0.082 4.258 4.340 0.000 0.000 0.208 135 L C 2.335 179.219 176.870 0.024 0.000 1.077 135 L CA 1.808 56.660 54.840 0.019 0.000 0.747 135 L CB -1.256 40.790 42.059 -0.021 0.000 0.896 135 L HN 0.488 nan 8.230 nan 0.000 0.432 136 N N -0.507 118.202 118.700 0.015 0.000 2.039 136 N HA -0.208 4.532 4.740 0.000 0.000 0.193 136 N C 1.760 177.204 175.510 -0.110 0.000 1.044 136 N CA 1.556 54.566 53.050 -0.067 0.000 0.847 136 N CB -0.655 37.724 38.487 -0.179 0.000 1.030 136 N HN 0.537 nan 8.380 nan 0.000 0.422 137 H N 0.281 119.370 119.070 0.032 0.000 2.395 137 H HA 0.012 4.569 4.556 0.000 0.000 0.299 137 H C 2.181 177.555 175.328 0.077 0.000 1.070 137 H CA 0.688 56.778 56.048 0.070 0.000 1.356 137 H CB -0.280 29.573 29.762 0.150 0.000 1.401 137 H HN -0.008 nan 8.280 nan 0.000 0.524 138 V N 0.745 120.766 119.914 0.179 0.000 2.407 138 V HA -0.176 3.944 4.120 0.000 0.000 0.248 138 V C 2.535 178.666 176.094 0.062 0.000 1.055 138 V CA 1.484 63.852 62.300 0.112 0.000 1.049 138 V CB -0.674 31.200 31.823 0.084 0.000 0.662 138 V HN 0.199 nan 8.190 nan 0.000 0.455 139 V N 0.356 120.297 119.914 0.046 0.000 2.407 139 V HA -0.178 3.942 4.120 0.000 0.000 0.248 139 V C 2.641 178.769 176.094 0.057 0.000 1.055 139 V CA 2.369 64.702 62.300 0.056 0.000 1.049 139 V CB -0.602 31.303 31.823 0.137 0.000 0.662 139 V HN 0.663 nan 8.190 nan 0.000 0.455 140 A N 0.605 123.451 122.820 0.044 0.000 1.902 140 A HA -0.164 4.156 4.320 0.000 0.000 0.217 140 A C 2.078 179.689 177.584 0.046 0.000 1.181 140 A CA 2.150 54.208 52.037 0.035 0.000 0.623 140 A CB -0.673 18.343 19.000 0.027 0.000 0.818 140 A HN 0.748 nan 8.150 nan 0.000 0.443 141 L N -0.223 121.037 121.223 0.061 0.000 2.083 141 L HA -0.104 4.236 4.340 0.000 0.000 0.209 141 L C 2.156 179.050 176.870 0.039 0.000 1.083 141 L CA 1.973 56.847 54.840 0.056 0.000 0.752 141 L CB -1.487 40.613 42.059 0.067 0.000 0.899 141 L HN 0.430 nan 8.230 nan 0.000 0.433 142 I N -1.167 119.421 120.570 0.029 0.000 2.226 142 I HA -0.160 4.010 4.170 0.000 0.000 0.245 142 I C 2.480 178.608 176.117 0.019 0.000 1.100 142 I CA 1.761 63.070 61.300 0.016 0.000 1.374 142 I CB -1.308 36.687 38.000 -0.008 0.000 1.057 142 I HN 0.447 nan 8.210 nan 0.000 0.413 143 E N 2.954 123.169 120.200 0.025 0.000 2.038 143 E HA -0.248 4.102 4.350 0.000 0.000 0.195 143 E C 0.257 176.867 176.600 0.017 0.000 1.000 143 E CA 1.669 58.081 56.400 0.020 0.000 0.803 143 E CB -0.581 29.130 29.700 0.018 0.000 0.750 143 E HN 0.795 nan 8.360 nan 0.000 0.448 144 N N 1.666 120.380 118.700 0.022 0.000 2.589 144 N HA 0.057 4.797 4.740 0.000 0.000 0.232 144 N C -1.013 174.513 175.510 0.026 0.000 1.015 144 N CA -0.525 52.538 53.050 0.022 0.000 0.931 144 N CB 0.790 39.290 38.487 0.023 0.000 1.150 144 N HN -0.076 nan 8.380 nan 0.000 0.512 145 K N 1.599 122.012 120.400 0.022 0.000 2.320 145 K HA -0.022 4.298 4.320 0.000 0.000 0.269 145 K C 0.170 176.788 176.600 0.029 0.000 1.182 145 K CA 0.409 56.710 56.287 0.024 0.000 1.190 145 K CB 0.314 32.827 32.500 0.020 0.000 0.850 145 K HN 0.353 nan 8.250 nan 0.000 0.467 146 K N 1.311 121.732 120.400 0.035 0.000 2.603 146 K HA 0.192 4.512 4.320 0.000 0.000 0.205 146 K C 0.074 176.700 176.600 0.043 0.000 1.500 146 K CA 0.451 56.763 56.287 0.041 0.000 1.059 146 K CB 0.642 33.171 32.500 0.048 0.000 1.416 146 K HN 0.566 nan 8.250 nan 0.000 0.562 147 A N 2.519 125.364 122.820 0.042 0.000 2.328 147 A HA 0.327 4.647 4.320 0.000 0.000 0.284 147 A C 0.956 178.562 177.584 0.037 0.000 1.160 147 A CA -0.215 51.847 52.037 0.042 0.000 0.818 147 A CB 0.703 19.731 19.000 0.046 0.000 1.087 147 A HN -0.088 nan 8.150 nan 0.000 0.504 148 K N 0.863 121.283 120.400 0.033 0.000 2.031 148 K HA 0.077 4.397 4.320 0.000 0.000 0.205 148 K C 0.271 176.894 176.600 0.038 0.000 1.049 148 K CA 1.244 57.548 56.287 0.030 0.000 0.939 148 K CB -0.348 32.163 32.500 0.019 0.000 0.717 148 K HN 0.615 nan 8.250 nan 0.000 0.438 149 L N 0.048 121.296 121.223 0.042 0.000 2.376 149 L HA 0.498 4.838 4.340 0.000 0.000 0.258 149 L C -0.239 176.676 176.870 0.075 0.000 1.013 149 L CA -1.344 53.533 54.840 0.060 0.000 0.822 149 L CB 1.442 43.526 42.059 0.042 0.000 1.388 149 L HN -0.124 nan 8.230 nan 0.000 0.413 150 V N -0.221 119.768 119.914 0.125 0.000 3.049 150 V HA 0.811 4.931 4.120 0.000 0.000 0.309 150 V C -0.728 175.489 176.094 0.205 0.000 1.148 150 V CA -0.848 61.539 62.300 0.145 0.000 0.990 150 V CB 2.100 34.003 31.823 0.133 0.000 1.039 150 V HN 0.751 nan 8.190 nan 0.000 0.430 151 L N 1.555 122.871 121.223 0.156 0.000 2.286 151 L HA 1.019 5.359 4.340 0.000 0.000 0.265 151 L C -0.753 176.201 176.870 0.140 0.000 1.012 151 L CA -0.764 54.126 54.840 0.082 0.000 0.818 151 L CB 1.713 43.777 42.059 0.009 0.000 1.337 151 L HN 0.832 nan 8.230 nan 0.000 0.438 152 I N 0.692 121.265 120.570 0.006 0.000 2.722 152 I HA 0.832 5.002 4.170 0.000 0.000 0.295 152 I C -0.439 175.670 176.117 -0.013 0.000 1.161 152 I CA -0.535 60.806 61.300 0.068 0.000 1.032 152 I CB 1.947 40.072 38.000 0.208 0.000 1.244 152 I HN 1.051 nan 8.210 nan 0.000 0.421 153 A N 4.386 127.211 122.820 0.008 0.000 2.351 153 A HA 0.329 4.649 4.320 0.000 0.000 0.257 153 A C 0.656 178.232 177.584 -0.014 0.000 1.087 153 A CA 0.013 52.046 52.037 -0.008 0.000 0.798 153 A CB 0.133 19.134 19.000 0.002 0.000 1.033 153 A HN 0.869 nan 8.150 nan 0.000 0.488 154 N N 0.287 118.973 118.700 -0.023 0.000 2.207 154 N HA -0.141 4.599 4.740 0.000 0.000 0.182 154 N C 1.230 176.734 175.510 -0.010 0.000 1.020 154 N CA 1.729 54.766 53.050 -0.021 0.000 0.858 154 N CB -0.113 38.358 38.487 -0.026 0.000 0.991 154 N HN 0.766 nan 8.380 nan 0.000 0.427 155 D N 0.064 120.459 120.400 -0.007 0.000 2.106 155 D HA -0.115 4.525 4.640 0.000 0.000 0.194 155 D C 0.121 176.421 176.300 0.000 0.000 0.988 155 D CA 1.546 55.545 54.000 -0.003 0.000 0.845 155 D CB -0.212 40.588 40.800 -0.001 0.000 0.990 155 D HN 0.013 nan 8.370 nan 0.000 0.448 156 V N -0.189 119.726 119.914 0.002 0.000 3.713 156 V HA -0.249 3.871 4.120 0.000 0.000 0.529 156 V C 0.268 176.365 176.094 0.005 0.000 0.682 156 V CA 0.998 63.300 62.300 0.004 0.000 2.089 156 V CB -0.565 31.260 31.823 0.003 0.000 2.494 156 V HN 0.375 nan 8.190 nan 0.000 0.516 157 D N 2.814 123.218 120.400 0.006 0.000 2.440 157 D HA 0.433 5.073 4.640 0.000 0.000 0.282 157 D C -1.693 174.613 176.300 0.009 0.000 1.189 157 D CA -0.072 53.932 54.000 0.008 0.000 1.105 157 D CB -0.146 40.660 40.800 0.009 0.000 1.173 157 D HN 0.544 nan 8.370 nan 0.000 0.577 158 P HA 0.137 nan 4.420 nan 0.000 0.255 158 P C 1.064 178.373 177.300 0.016 0.000 1.427 158 P CA 0.115 63.222 63.100 0.013 0.000 0.863 158 P CB 0.137 31.845 31.700 0.013 0.000 1.444 159 I N 0.734 121.311 120.570 0.013 0.000 2.151 159 I HA -0.230 3.940 4.170 0.000 0.000 0.243 159 I C 1.171 177.300 176.117 0.021 0.000 1.080 159 I CA 1.432 62.741 61.300 0.015 0.000 1.339 159 I CB -1.473 36.531 38.000 0.008 0.000 1.039 159 I HN 0.135 nan 8.210 nan 0.000 0.409 160 E N -0.280 119.929 120.200 0.015 0.000 2.604 160 E HA -0.249 4.102 4.350 0.000 0.000 0.255 160 E C 1.406 178.020 176.600 0.023 0.000 1.164 160 E CA 0.419 56.832 56.400 0.022 0.000 0.737 160 E CB -1.927 27.799 29.700 0.045 0.000 1.317 160 E HN 0.493 nan 8.360 nan 0.000 0.417 161 L N -0.739 120.480 121.223 -0.007 0.000 2.044 161 L HA -0.019 4.322 4.340 0.000 0.000 0.205 161 L C 1.544 178.280 176.870 -0.223 0.000 1.075 161 L CA 1.234 56.057 54.840 -0.029 0.000 0.747 161 L CB 0.034 42.080 42.059 -0.023 0.000 0.903 161 L HN 0.114 nan 8.230 nan 0.000 0.435 162 V N 0.590 120.399 119.914 -0.175 0.000 2.276 162 V HA 0.097 4.217 4.120 0.000 0.000 0.249 162 V C 0.529 176.520 176.094 -0.171 0.000 1.160 162 V CA 0.256 62.412 62.300 -0.239 0.000 1.042 162 V CB 0.955 32.722 31.823 -0.094 0.000 1.224 162 V HN 0.144 nan 8.190 nan 0.000 0.496 163 V N 6.557 126.318 119.914 -0.255 0.000 3.245 163 V HA 0.307 4.427 4.120 0.000 0.000 0.246 163 V C 1.046 177.126 176.094 -0.023 0.000 1.487 163 V CA 1.033 63.300 62.300 -0.055 0.000 1.154 163 V CB 0.523 32.386 31.823 0.065 0.000 0.971 163 V HN 0.823 nan 8.190 nan 0.000 0.443 164 F N -0.799 119.138 119.950 -0.022 0.000 2.684 164 F HA 0.514 5.041 4.527 0.000 0.000 0.298 164 F C 1.077 176.823 175.800 -0.089 0.000 1.120 164 F CA -0.249 57.727 58.000 -0.041 0.000 1.332 164 F CB -0.440 38.538 39.000 -0.037 0.000 0.986 164 F HN -0.031 nan 8.300 nan 0.000 0.524 165 L N 1.283 122.234 121.223 -0.453 0.000 2.027 165 L HA 0.105 4.445 4.340 0.000 0.000 0.206 165 L C -1.328 175.267 176.870 -0.458 0.000 1.074 165 L CA 0.837 55.377 54.840 -0.501 0.000 0.745 165 L CB -2.203 39.470 42.059 -0.643 0.000 0.898 165 L HN 0.125 nan 8.230 nan 0.000 0.433 166 P HA 0.105 nan 4.420 nan 0.000 0.276 166 P C -0.288 176.997 177.300 -0.024 0.000 1.252 166 P CA 0.012 63.064 63.100 -0.080 0.000 0.802 166 P CB 0.655 32.429 31.700 0.124 0.000 1.035 167 A N 1.316 124.144 122.820 0.014 0.000 1.732 167 A HA -0.131 4.189 4.320 0.000 0.000 0.232 167 A C 0.503 178.110 177.584 0.038 0.000 1.265 167 A CA 1.040 53.095 52.037 0.029 0.000 0.721 167 A CB -2.328 16.698 19.000 0.044 0.000 1.192 167 A HN 0.668 nan 8.150 nan 0.000 0.250 168 L N -0.751 120.482 121.223 0.016 0.000 3.065 168 L HA -0.154 4.186 4.340 0.000 0.000 0.429 168 L C 0.818 177.668 176.870 -0.032 0.000 0.956 168 L CA 0.186 55.043 54.840 0.028 0.000 1.409 168 L CB -1.844 40.291 42.059 0.128 0.000 1.708 168 L HN 1.828 nan 8.230 nan 0.000 0.428 169 C N -4.281 114.987 119.300 -0.053 0.000 4.905 169 C HA 0.127 4.587 4.460 0.000 0.000 0.494 169 C C 0.874 175.854 174.990 -0.015 0.000 1.056 169 C CA 0.258 59.227 59.018 -0.081 0.000 2.487 169 C CB 0.357 27.962 27.740 -0.225 0.000 3.224 169 C HN 0.353 nan 8.230 nan 0.000 0.410 170 K N 2.025 122.425 120.400 0.000 0.000 2.457 170 K HA 0.468 4.788 4.320 0.000 0.000 0.226 170 K C 0.400 177.010 176.600 0.017 0.000 1.114 170 K CA 0.069 56.369 56.287 0.022 0.000 1.089 170 K CB -0.112 32.410 32.500 0.036 0.000 1.739 170 K HN 0.676 nan 8.250 nan 0.000 0.473 171 K N 1.633 122.041 120.400 0.013 0.000 3.074 171 K HA 0.076 4.396 4.320 0.000 0.000 0.199 171 K C 1.067 177.673 176.600 0.010 0.000 2.101 171 K CA -0.016 56.277 56.287 0.011 0.000 1.479 171 K CB -0.198 32.308 32.500 0.009 0.000 2.392 171 K HN 0.272 nan 8.250 nan 0.000 0.591 172 M N 0.785 120.391 119.600 0.009 0.000 2.229 172 M HA 0.072 4.552 4.480 0.000 0.000 0.264 172 M C 0.979 177.288 176.300 0.014 0.000 1.063 172 M CA 1.979 57.285 55.300 0.010 0.000 1.114 172 M CB 0.213 32.817 32.600 0.007 0.000 1.387 172 M HN 0.593 nan 8.290 nan 0.000 0.420 173 G N 0.641 109.451 108.800 0.016 0.000 2.142 173 G HA2 -0.168 3.792 3.960 0.000 0.000 0.225 173 G HA3 -0.168 3.792 3.960 0.000 0.000 0.225 173 G C -0.207 174.710 174.900 0.028 0.000 1.015 173 G CA -0.276 44.837 45.100 0.023 0.000 0.716 173 G HN 0.301 nan 8.290 nan 0.000 0.508 174 V N 1.381 121.312 119.914 0.028 0.000 2.406 174 V HA 0.429 4.549 4.120 0.000 0.000 0.272 174 V C -1.495 174.641 176.094 0.071 0.000 1.043 174 V CA -1.548 60.776 62.300 0.039 0.000 0.915 174 V CB 1.543 33.381 31.823 0.026 0.000 0.988 174 V HN 0.130 nan 8.190 nan 0.000 0.466 175 P HA 0.283 nan 4.420 nan 0.000 0.276 175 P C -1.330 176.082 177.300 0.187 0.000 1.230 175 P CA 0.114 63.280 63.100 0.109 0.000 0.776 175 P CB 0.310 32.048 31.700 0.064 0.000 0.888 176 Y N 1.623 121.923 120.300 -0.001 0.000 2.562 176 Y HA 0.793 5.343 4.550 0.000 0.000 0.345 176 Y C -1.523 174.372 175.900 -0.008 0.000 1.045 176 Y CA -1.923 56.174 58.100 -0.005 0.000 1.028 176 Y CB 0.801 39.256 38.460 -0.008 0.000 1.297 176 Y HN 0.500 nan 8.280 nan 0.000 0.463 177 A N 3.104 125.727 122.820 -0.329 0.000 2.313 177 A HA 0.849 5.169 4.320 0.000 0.000 0.323 177 A C -1.559 175.731 177.584 -0.489 0.000 1.133 177 A CA -0.817 51.007 52.037 -0.356 0.000 0.847 177 A CB 0.858 19.762 19.000 -0.160 0.000 1.308 177 A HN 0.613 nan 8.150 nan 0.000 0.475 178 I N 0.115 120.492 120.570 -0.322 0.000 2.404 178 I HA 0.533 4.703 4.170 0.000 0.000 0.293 178 I C 0.043 176.080 176.117 -0.134 0.000 0.992 178 I CA -0.392 60.765 61.300 -0.238 0.000 1.149 178 I CB 1.557 39.446 38.000 -0.186 0.000 1.315 178 I HN 0.382 nan 8.210 nan 0.000 0.446 179 V N 5.952 125.810 119.914 -0.093 0.000 3.019 179 V HA 0.580 4.700 4.120 0.000 0.000 0.317 179 V C -0.685 175.382 176.094 -0.045 0.000 1.094 179 V CA -0.783 61.482 62.300 -0.059 0.000 1.000 179 V CB 2.144 33.942 31.823 -0.041 0.000 1.060 179 V HN 0.785 nan 8.190 nan 0.000 0.443 180 K N 2.620 123.000 120.400 -0.033 0.000 2.206 180 K HA 0.682 5.002 4.320 0.000 0.000 0.264 180 K C -0.368 176.221 176.600 -0.017 0.000 0.967 180 K CA 0.379 56.651 56.287 -0.025 0.000 0.844 180 K CB 1.258 33.744 32.500 -0.022 0.000 1.099 180 K HN 1.529 nan 8.250 nan 0.000 0.441 181 G N 4.449 113.241 108.800 -0.013 0.000 3.380 181 G HA2 -0.152 3.808 3.960 0.000 0.000 0.685 181 G HA3 -0.152 3.808 3.960 0.000 0.000 0.685 181 G C 0.302 175.199 174.900 -0.005 0.000 1.136 181 G CA -0.195 44.901 45.100 -0.007 0.000 1.011 181 G HN 0.679 nan 8.290 nan 0.000 0.471 182 K N 1.514 121.914 120.400 0.000 0.000 2.097 182 K HA 0.100 4.420 4.320 0.000 0.000 0.205 182 K C 2.389 178.993 176.600 0.007 0.000 1.050 182 K CA 2.068 58.358 56.287 0.006 0.000 0.938 182 K CB -0.821 31.684 32.500 0.009 0.000 0.718 182 K HN 1.325 nan 8.250 nan 0.000 0.442 183 A N 2.222 125.045 122.820 0.005 0.000 1.902 183 A HA -0.104 4.216 4.320 0.000 0.000 0.217 183 A C 2.312 179.898 177.584 0.003 0.000 1.181 183 A CA 1.121 53.161 52.037 0.005 0.000 0.623 183 A CB -0.295 18.707 19.000 0.003 0.000 0.818 183 A HN 0.218 nan 8.150 nan 0.000 0.443 184 R N -1.065 119.434 120.500 -0.001 0.000 2.080 184 R HA -0.070 4.270 4.340 0.000 0.000 0.236 184 R C 0.581 176.879 176.300 -0.004 0.000 1.137 184 R CA 0.802 56.899 56.100 -0.005 0.000 0.943 184 R CB -1.313 28.982 30.300 -0.009 0.000 0.846 184 R HN 0.481 nan 8.270 nan 0.000 0.431 185 L N 0.557 121.779 121.223 -0.002 0.000 2.302 185 L HA 0.367 4.707 4.340 0.000 0.000 0.285 185 L C 0.538 177.415 176.870 0.011 0.000 1.090 185 L CA 0.530 55.372 54.840 0.003 0.000 0.866 185 L CB 1.143 43.205 42.059 0.006 0.000 1.244 185 L HN 0.330 nan 8.230 nan 0.000 0.435 186 G N 1.488 110.293 108.800 0.009 0.000 4.264 186 G HA2 -0.125 3.835 3.960 0.000 0.000 0.204 186 G HA3 -0.125 3.835 3.960 0.000 0.000 0.204 186 G C 0.861 175.765 174.900 0.006 0.000 1.003 186 G CA 0.446 45.556 45.100 0.016 0.000 0.998 186 G HN 0.530 nan 8.290 nan 0.000 0.361 187 T N 0.671 115.226 114.554 0.002 0.000 2.777 187 T HA 0.106 4.456 4.350 0.000 0.000 0.266 187 T C 2.391 177.085 174.700 -0.010 0.000 1.040 187 T CA 1.306 63.404 62.100 -0.004 0.000 1.141 187 T CB -0.302 68.564 68.868 -0.004 0.000 0.868 187 T HN 0.133 nan 8.240 nan 0.000 0.444 188 L N 0.736 121.952 121.223 -0.011 0.000 2.046 188 L HA 0.108 4.448 4.340 0.000 0.000 0.208 188 L C 1.845 178.701 176.870 -0.023 0.000 1.077 188 L CA 0.697 55.527 54.840 -0.016 0.000 0.747 188 L CB -0.536 41.513 42.059 -0.016 0.000 0.896 188 L HN 0.280 nan 8.230 nan 0.000 0.432 189 V N 1.154 121.054 119.914 -0.023 0.000 2.963 189 V HA -0.037 4.083 4.120 0.000 0.000 0.306 189 V C 0.663 176.732 176.094 -0.043 0.000 1.077 189 V CA -0.343 61.932 62.300 -0.042 0.000 1.124 189 V CB 1.020 32.813 31.823 -0.051 0.000 0.987 189 V HN 0.337 nan 8.190 nan 0.000 0.487 190 N N 5.395 124.058 118.700 -0.060 0.000 2.434 190 N HA 0.108 4.848 4.740 0.000 0.000 0.273 190 N C -0.910 174.574 175.510 -0.043 0.000 1.210 190 N CA 0.144 53.166 53.050 -0.047 0.000 0.992 190 N CB 0.029 38.486 38.487 -0.050 0.000 1.355 190 N HN 0.673 nan 8.380 nan 0.000 0.495 191 Q N 2.375 122.163 119.800 -0.019 0.000 2.271 191 Q HA 0.205 4.545 4.340 0.000 0.000 0.268 191 Q C 0.451 176.456 176.000 0.008 0.000 1.021 191 Q CA -0.713 55.091 55.803 0.001 0.000 0.802 191 Q CB 1.884 30.634 28.738 0.020 0.000 1.282 191 Q HN 0.291 nan 8.270 nan 0.000 0.431 192 K N 0.594 121.003 120.400 0.014 0.000 2.057 192 K HA 0.035 4.355 4.320 0.000 0.000 0.206 192 K C 0.564 177.173 176.600 0.017 0.000 1.050 192 K CA 1.055 57.349 56.287 0.013 0.000 0.935 192 K CB 0.045 32.553 32.500 0.014 0.000 0.715 192 K HN 0.549 nan 8.250 nan 0.000 0.439 193 T N 1.420 115.989 114.554 0.026 0.000 2.899 193 T HA 0.228 4.578 4.350 0.000 0.000 0.284 193 T C 0.310 175.028 174.700 0.029 0.000 1.004 193 T CA -0.456 61.661 62.100 0.027 0.000 1.043 193 T CB 1.506 70.394 68.868 0.034 0.000 1.013 193 T HN -0.006 nan 8.240 nan 0.000 0.518 194 S N 0.938 116.654 115.700 0.025 0.000 2.632 194 S HA 0.665 5.135 4.470 0.000 0.000 0.267 194 S C -0.084 174.537 174.600 0.035 0.000 1.276 194 S CA -0.891 57.324 58.200 0.024 0.000 0.998 194 S CB 0.878 64.088 63.200 0.017 0.000 0.953 194 S HN 0.946 nan 8.310 nan 0.000 0.547 195 A N 0.910 123.752 122.820 0.036 0.000 2.488 195 A HA 0.604 4.924 4.320 0.000 0.000 0.298 195 A C -0.569 177.039 177.584 0.039 0.000 1.044 195 A CA -0.881 51.184 52.037 0.047 0.000 0.693 195 A CB 1.057 20.102 19.000 0.075 0.000 1.272 195 A HN 1.035 nan 8.150 nan 0.000 0.402 196 V N 0.265 120.198 119.914 0.033 0.000 2.372 196 V HA 0.833 4.954 4.120 0.000 0.000 0.261 196 V C 0.274 176.388 176.094 0.034 0.000 1.055 196 V CA 0.569 62.885 62.300 0.027 0.000 0.930 196 V CB -0.546 31.285 31.823 0.014 0.000 1.031 196 V HN 2.440 nan 8.190 nan 0.000 0.479 197 A N 3.529 126.378 122.820 0.049 0.000 2.645 197 A HA 0.996 5.316 4.320 0.000 0.000 0.291 197 A C -0.306 177.325 177.584 0.077 0.000 1.030 197 A CA 0.030 52.103 52.037 0.060 0.000 0.566 197 A CB 0.227 19.275 19.000 0.080 0.000 1.527 197 A HN 2.349 nan 8.150 nan 0.000 0.684 198 A N -2.852 120.019 122.820 0.086 0.000 4.642 198 A HA 0.876 5.196 4.320 0.000 0.000 0.248 198 A C -1.315 176.315 177.584 0.077 0.000 0.987 198 A CA 0.226 52.315 52.037 0.087 0.000 0.622 198 A CB 0.077 19.146 19.000 0.115 0.000 1.769 198 A HN 1.737 nan 8.150 nan 0.000 0.864 199 L N -1.753 119.514 121.223 0.072 0.000 3.155 199 L HA 0.336 4.677 4.340 0.000 0.000 0.227 199 L C 0.383 177.282 176.870 0.048 0.000 1.287 199 L CA 0.711 55.584 54.840 0.054 0.000 1.500 199 L CB -0.928 41.149 42.059 0.031 0.000 1.649 199 L HN 1.289 nan 8.230 nan 0.000 0.487 200 T N 0.023 114.595 114.554 0.029 0.000 2.327 200 T HA -0.168 4.182 4.350 0.000 0.000 0.180 200 T C 1.022 175.738 174.700 0.028 0.000 1.142 200 T CA 1.143 63.253 62.100 0.017 0.000 3.262 200 T CB -0.811 68.056 68.868 -0.001 0.000 0.793 200 T HN 0.698 nan 8.240 nan 0.000 0.301 201 E N 2.757 122.980 120.200 0.039 0.000 2.008 201 E HA -0.099 4.251 4.350 0.000 0.000 0.191 201 E C 1.779 178.408 176.600 0.048 0.000 0.986 201 E CA 0.852 57.282 56.400 0.050 0.000 0.807 201 E CB -0.351 29.388 29.700 0.064 0.000 0.766 201 E HN 0.539 nan 8.360 nan 0.000 0.450 202 V N 0.649 120.599 119.914 0.060 0.000 2.407 202 V HA -0.103 4.017 4.120 0.000 0.000 0.245 202 V C 1.489 177.566 176.094 -0.029 0.000 1.041 202 V CA 1.135 63.472 62.300 0.062 0.000 1.040 202 V CB -0.952 30.975 31.823 0.174 0.000 0.671 202 V HN 0.507 nan 8.190 nan 0.000 0.455 203 R N 0.139 120.597 120.500 -0.069 0.000 3.144 203 R HA -0.172 4.168 4.340 0.000 0.000 0.255 203 R C -0.112 176.066 176.300 -0.204 0.000 0.949 203 R CA 0.260 56.297 56.100 -0.104 0.000 0.649 203 R CB -1.314 28.952 30.300 -0.056 0.000 1.229 203 R HN 0.544 nan 8.270 nan 0.000 0.440 204 A N 1.738 124.330 122.820 -0.379 0.000 2.351 204 A HA 0.414 4.734 4.320 0.000 0.000 0.257 204 A C 1.178 178.574 177.584 -0.314 0.000 1.087 204 A CA 0.681 52.364 52.037 -0.591 0.000 0.798 204 A CB 0.734 18.956 19.000 -1.297 0.000 1.033 204 A HN 0.834 nan 8.150 nan 0.000 0.488 205 E N -0.027 120.030 120.200 -0.238 0.000 4.182 205 E HA -0.262 4.088 4.350 0.000 0.000 0.183 205 E C 0.343 176.886 176.600 -0.095 0.000 1.205 205 E CA 2.055 58.377 56.400 -0.129 0.000 2.410 205 E CB -1.518 28.116 29.700 -0.109 0.000 1.780 205 E HN 0.720 nan 8.360 nan 0.000 0.434 206 D N 1.500 121.843 120.400 -0.095 0.000 2.856 206 D HA 0.079 4.719 4.640 0.000 0.000 0.242 206 D C -0.646 175.619 176.300 -0.059 0.000 1.226 206 D CA 0.323 54.285 54.000 -0.064 0.000 0.855 206 D CB -0.387 40.380 40.800 -0.055 0.000 1.065 206 D HN 0.337 nan 8.370 nan 0.000 0.462 207 E N 0.268 120.430 120.200 -0.063 0.000 1.802 207 E HA 0.388 4.738 4.350 0.000 0.000 0.265 207 E C 0.245 176.827 176.600 -0.029 0.000 1.168 207 E CA -0.338 56.036 56.400 -0.043 0.000 1.033 207 E CB 0.719 30.397 29.700 -0.037 0.000 1.095 207 E HN 0.349 nan 8.360 nan 0.000 0.436 208 A N 1.650 124.455 122.820 -0.026 0.000 2.863 208 A HA 0.309 4.629 4.320 0.000 0.000 0.116 208 A C 1.527 179.100 177.584 -0.018 0.000 1.443 208 A CA 0.379 52.404 52.037 -0.020 0.000 2.163 208 A CB -0.940 18.047 19.000 -0.022 0.000 2.160 208 A HN 0.412 nan 8.150 nan 0.000 0.937 209 A N -0.128 122.679 122.820 -0.021 0.000 1.908 209 A HA 0.210 4.530 4.320 0.000 0.000 0.218 209 A C 1.206 178.779 177.584 -0.018 0.000 1.181 209 A CA 1.590 53.616 52.037 -0.019 0.000 0.627 209 A CB -0.607 18.381 19.000 -0.021 0.000 0.818 209 A HN 1.012 nan 8.150 nan 0.000 0.445 210 L N -1.342 119.868 121.223 -0.022 0.000 2.426 210 L HA 0.385 4.725 4.340 0.000 0.000 0.271 210 L C 1.170 178.032 176.870 -0.013 0.000 1.169 210 L CA 1.159 55.988 54.840 -0.018 0.000 0.836 210 L CB 0.669 42.714 42.059 -0.023 0.000 1.112 210 L HN 1.081 nan 8.230 nan 0.000 0.465 211 A N 3.153 125.969 122.820 -0.007 0.000 3.995 211 A HA -0.338 3.982 4.320 0.000 0.000 0.247 211 A C 1.602 179.184 177.584 -0.004 0.000 0.802 211 A CA 1.575 53.610 52.037 -0.003 0.000 1.413 211 A CB -1.601 17.397 19.000 -0.003 0.000 1.038 211 A HN 0.904 nan 8.150 nan 0.000 0.728 212 K N 1.070 121.466 120.400 -0.007 0.000 2.076 212 K HA 0.278 4.598 4.320 0.000 0.000 0.204 212 K C 1.669 178.264 176.600 -0.007 0.000 1.051 212 K CA 1.936 58.219 56.287 -0.007 0.000 0.949 212 K CB -0.681 31.814 32.500 -0.009 0.000 0.726 212 K HN 0.604 nan 8.250 nan 0.000 0.443 213 L N 1.737 122.954 121.223 -0.009 0.000 2.093 213 L HA -0.108 4.232 4.340 0.000 0.000 0.208 213 L C 2.513 179.378 176.870 -0.009 0.000 1.085 213 L CA 1.157 55.991 54.840 -0.011 0.000 0.755 213 L CB -0.871 41.180 42.059 -0.014 0.000 0.904 213 L HN 0.230 nan 8.230 nan 0.000 0.435 214 V N -3.905 116.007 119.914 -0.004 0.000 2.392 214 V HA -0.259 3.861 4.120 0.000 0.000 0.249 214 V C 2.565 178.660 176.094 0.002 0.000 1.059 214 V CA 2.090 64.391 62.300 0.002 0.000 1.051 214 V CB -0.755 31.073 31.823 0.009 0.000 0.658 214 V HN 0.394 nan 8.190 nan 0.000 0.455 215 S N 0.356 116.056 115.700 0.000 0.000 2.382 215 S HA -0.199 4.271 4.470 0.000 0.000 0.228 215 S C 2.000 176.599 174.600 -0.002 0.000 1.027 215 S CA 2.209 60.409 58.200 0.001 0.000 0.991 215 S CB -0.833 62.367 63.200 -0.000 0.000 0.823 215 S HN 0.810 nan 8.310 nan 0.000 0.469 216 T N 2.268 116.819 114.554 -0.006 0.000 2.684 216 T HA 0.011 4.361 4.350 0.000 0.000 0.267 216 T C 0.975 175.669 174.700 -0.009 0.000 1.036 216 T CA 0.785 62.880 62.100 -0.009 0.000 1.148 216 T CB -0.266 68.594 68.868 -0.012 0.000 0.863 216 T HN 0.316 nan 8.240 nan 0.000 0.436 217 I N 2.152 122.715 120.570 -0.011 0.000 2.575 217 I HA 0.055 4.225 4.170 0.000 0.000 0.285 217 I C -0.268 175.847 176.117 -0.002 0.000 1.085 217 I CA 0.170 61.462 61.300 -0.012 0.000 1.403 217 I CB 0.220 38.208 38.000 -0.020 0.000 1.409 217 I HN 0.360 nan 8.210 nan 0.000 0.557 218 D N 3.784 124.184 120.400 0.000 0.000 2.800 218 D HA -0.175 4.465 4.640 0.000 0.000 0.232 218 D C 0.269 176.572 176.300 0.005 0.000 1.137 218 D CA 1.034 55.038 54.000 0.006 0.000 0.718 218 D CB -1.222 39.587 40.800 0.014 0.000 1.084 218 D HN 0.676 nan 8.370 nan 0.000 0.432 219 A N 0.000 122.821 122.820 0.001 0.000 2.254 219 A HA 0.000 4.320 4.320 0.000 0.000 0.244 219 A CA 0.000 52.037 52.037 0.001 0.000 0.836 219 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 219 A HN 0.000 nan 8.150 nan 0.000 0.486