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 2ql3_1_K DATA FIRST_RESID 99 DATA SEQUENCE VAGPIAVGCY PALGPTILPS XLYAFTAEYP RASVEFREDT QNRLRTQLEG DATA SEQUENCE GELDVAIVYD LDLSPEWQTV PLXTREPXVV LGAEHPLAGV DGPVRLADLA DATA SEQUENCE EHPXVLLDAP PSTNHAXDVC REAGFAPRVA YRTANFETAR AFVGRGLGWT DATA SEQUENCE LLLQRPRVDV TYEGLPVVVK PIAEPKPASV AVVVAWHQEA TLSRVARAFI DATA SEQUENCE RFVTA 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 99 V HA 0.000 nan 4.120 nan 0.000 0.244 99 V C 0.000 176.049 176.094 -0.074 0.000 1.182 99 V CA 0.000 62.244 62.300 -0.093 0.000 1.235 99 V CB 0.000 31.639 31.823 -0.307 0.000 1.184 100 A N 4.151 126.932 122.820 -0.065 0.000 2.515 100 A HA 1.124 5.444 4.320 0.000 0.000 0.298 100 A C 0.198 177.756 177.584 -0.043 0.000 1.059 100 A CA -0.046 51.962 52.037 -0.048 0.000 0.698 100 A CB 1.565 20.544 19.000 -0.034 0.000 1.289 100 A HN 3.026 nan 8.150 nan 0.000 0.404 101 G N 0.546 109.327 108.800 -0.032 0.000 2.381 101 G HA2 0.307 4.267 3.960 0.000 0.000 0.672 101 G HA3 0.307 4.267 3.960 0.000 0.000 0.672 101 G C -3.470 171.418 174.900 -0.019 0.000 1.324 101 G CA -0.376 44.708 45.100 -0.028 0.000 0.975 101 G HN 0.815 nan 8.290 nan 0.000 0.593 102 P HA 0.488 nan 4.420 nan 0.000 0.271 102 P C -0.379 176.892 177.300 -0.049 0.000 1.216 102 P CA 0.006 63.089 63.100 -0.029 0.000 0.776 102 P CB 1.405 33.084 31.700 -0.036 0.000 0.881 103 I N 1.239 121.769 120.570 -0.066 0.000 2.619 103 I HA 0.572 4.742 4.170 0.000 0.000 0.292 103 I C -1.252 174.764 176.117 -0.168 0.000 1.100 103 I CA -1.239 59.973 61.300 -0.147 0.000 1.043 103 I CB 2.180 40.049 38.000 -0.218 0.000 1.239 103 I HN 0.321 nan 8.210 nan 0.000 0.420 104 A N 7.477 130.185 122.820 -0.186 0.000 2.256 104 A HA 0.598 4.918 4.320 0.000 0.000 0.317 104 A C -0.999 176.441 177.584 -0.239 0.000 1.318 104 A CA -0.479 51.457 52.037 -0.168 0.000 0.894 104 A CB 1.033 19.955 19.000 -0.130 0.000 1.165 104 A HN 0.725 nan 8.150 nan 0.000 0.525 105 V N 2.777 122.551 119.914 -0.233 0.000 2.448 105 V HA 0.887 5.007 4.120 0.000 0.000 0.295 105 V C 0.225 176.190 176.094 -0.215 0.000 1.025 105 V CA 0.393 62.533 62.300 -0.268 0.000 0.859 105 V CB 1.181 32.729 31.823 -0.458 0.000 0.988 105 V HN 1.143 nan 8.190 nan 0.000 0.431 106 G N 4.165 112.829 108.800 -0.227 0.000 2.441 106 G HA2 0.791 4.751 3.960 0.000 0.000 0.334 106 G HA3 0.791 4.751 3.960 0.000 0.000 0.334 106 G C -0.491 174.280 174.900 -0.215 0.000 1.161 106 G CA -0.157 44.786 45.100 -0.261 0.000 0.935 106 G HN 1.918 nan 8.290 nan 0.000 0.488 107 C N -1.098 118.067 119.300 -0.224 0.000 3.306 107 C HA 0.736 5.197 4.460 0.000 0.000 0.335 107 C C -1.427 173.509 174.990 -0.090 0.000 1.382 107 C CA -1.574 57.334 59.018 -0.184 0.000 1.254 107 C CB 0.241 27.965 27.740 -0.028 0.000 1.555 107 C HN 0.629 nan 8.230 nan 0.000 0.463 108 Y N 1.459 121.726 120.300 -0.054 0.000 2.336 108 Y HA 0.366 4.916 4.550 -0.000 0.000 0.331 108 Y C -1.405 174.488 175.900 -0.012 0.000 1.211 108 Y CA -1.778 56.305 58.100 -0.028 0.000 1.346 108 Y CB -0.036 38.406 38.460 -0.030 0.000 1.271 108 Y HN 0.498 nan 8.280 nan 0.000 0.538 109 P HA -0.241 nan 4.420 nan 0.000 0.217 109 P C 1.041 178.393 177.300 0.087 0.000 1.151 109 P CA 2.607 65.779 63.100 0.120 0.000 0.849 109 P CB 0.135 31.896 31.700 0.103 0.000 0.787 110 A N -1.324 121.558 122.820 0.104 0.000 2.119 110 A HA -0.067 4.253 4.320 0.000 0.000 0.217 110 A C 2.081 179.593 177.584 -0.120 0.000 1.153 110 A CA 1.004 53.030 52.037 -0.018 0.000 0.692 110 A CB -1.319 17.784 19.000 0.171 0.000 0.799 110 A HN 0.165 nan 8.150 nan 0.000 0.458 111 L N -1.385 119.810 121.223 -0.047 0.000 2.375 111 L HA 0.060 4.400 4.340 0.000 0.000 0.215 111 L C 2.681 179.547 176.870 -0.007 0.000 1.108 111 L CA 0.554 55.348 54.840 -0.078 0.000 0.830 111 L CB -0.514 41.460 42.059 -0.141 0.000 0.959 111 L HN 0.450 nan 8.230 nan 0.000 0.457 112 G N 1.706 110.545 108.800 0.065 0.000 2.446 112 G HA2 -0.194 3.766 3.960 0.000 0.000 0.217 112 G HA3 -0.194 3.766 3.960 0.000 0.000 0.217 112 G C -0.866 174.060 174.900 0.044 0.000 1.168 112 G CA 0.794 45.990 45.100 0.161 0.000 0.771 112 G HN 0.329 nan 8.290 nan 0.000 0.551 113 P HA 0.116 nan 4.420 nan 0.000 0.257 113 P C 1.488 178.760 177.300 -0.046 0.000 1.241 113 P CA 1.391 64.477 63.100 -0.023 0.000 0.816 113 P CB 0.601 32.292 31.700 -0.014 0.000 1.150 114 T N -3.535 110.977 114.554 -0.070 0.000 3.044 114 T HA 0.128 4.478 4.350 0.000 0.000 0.237 114 T C 1.541 176.221 174.700 -0.034 0.000 1.001 114 T CA 0.527 62.583 62.100 -0.072 0.000 1.160 114 T CB -0.454 68.336 68.868 -0.131 0.000 0.889 114 T HN -0.208 nan 8.240 nan 0.000 0.442 115 I N 0.537 121.091 120.570 -0.026 0.000 3.300 115 I HA 0.325 4.495 4.170 0.000 0.000 0.279 115 I C 2.222 178.348 176.117 0.014 0.000 1.172 115 I CA -0.125 61.172 61.300 -0.004 0.000 1.431 115 I CB -0.863 37.130 38.000 -0.012 0.000 1.240 115 I HN 0.168 nan 8.210 nan 0.000 0.453 116 L N 1.673 122.904 121.223 0.013 0.000 2.093 116 L HA -0.074 4.266 4.340 0.000 0.000 0.208 116 L C -0.022 176.830 176.870 -0.029 0.000 1.085 116 L CA 2.032 56.879 54.840 0.012 0.000 0.755 116 L CB -2.400 39.668 42.059 0.015 0.000 0.904 116 L HN 0.152 nan 8.230 nan 0.000 0.435 117 P HA -0.086 nan 4.420 nan 0.000 0.214 117 P C 1.225 178.555 177.300 0.050 0.000 1.163 117 P CA 0.741 63.820 63.100 -0.035 0.000 0.883 117 P CB -0.009 31.663 31.700 -0.047 0.000 0.788 121 Y N 1.663 122.023 120.300 0.101 0.000 2.097 121 Y HA -0.167 4.383 4.550 0.000 0.000 0.282 121 Y C 2.380 178.338 175.900 0.097 0.000 1.152 121 Y CA 2.889 61.033 58.100 0.073 0.000 1.136 121 Y CB -0.060 38.424 38.460 0.040 0.000 0.975 121 Y HN 0.159 nan 8.280 nan 0.000 0.498 122 A N -0.270 122.744 122.820 0.323 0.000 1.877 122 A HA -0.230 4.090 4.320 0.000 0.000 0.216 122 A C 2.180 179.840 177.584 0.127 0.000 1.186 122 A CA 1.643 53.859 52.037 0.299 0.000 0.620 122 A CB -1.554 17.711 19.000 0.441 0.000 0.822 122 A HN 0.650 nan 8.150 nan 0.000 0.443 123 F N 0.858 120.797 119.950 -0.018 0.000 2.102 123 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 123 F C 2.465 178.085 175.800 -0.301 0.000 1.105 123 F CA 2.263 59.961 58.000 -0.503 0.000 1.239 123 F CB -0.731 38.218 39.000 -0.085 0.000 0.991 123 F HN 0.180 nan 8.300 nan 0.000 0.474 124 T N 0.052 114.509 114.554 -0.161 0.000 2.915 124 T HA -0.044 4.306 4.350 0.000 0.000 0.269 124 T C 2.041 176.518 174.700 -0.370 0.000 1.071 124 T CA 1.081 63.027 62.100 -0.257 0.000 1.132 124 T CB -0.498 68.337 68.868 -0.055 0.000 0.878 124 T HN 0.372 nan 8.240 nan 0.000 0.479 125 A N 0.715 123.286 122.820 -0.416 0.000 1.970 125 A HA 0.033 4.353 4.320 0.000 0.000 0.216 125 A C 2.095 179.455 177.584 -0.374 0.000 1.170 125 A CA 1.608 53.411 52.037 -0.389 0.000 0.645 125 A CB -0.323 18.444 19.000 -0.388 0.000 0.816 125 A HN 0.452 nan 8.150 nan 0.000 0.447 126 E N -0.930 118.961 120.200 -0.515 0.000 2.076 126 E HA -0.056 4.294 4.350 0.000 0.000 0.190 126 E C -0.471 175.571 176.600 -0.930 0.000 0.979 126 E CA 0.849 56.817 56.400 -0.719 0.000 0.807 126 E CB -0.203 28.933 29.700 -0.940 0.000 0.761 126 E HN 0.567 nan 8.360 nan 0.000 0.454 127 Y N -0.078 119.850 120.300 -0.620 0.000 2.919 127 Y HA 0.340 4.890 4.550 0.000 0.000 0.341 127 Y C -1.948 173.701 175.900 -0.417 0.000 1.045 127 Y CA -2.799 54.970 58.100 -0.551 0.000 1.218 127 Y CB 1.355 39.324 38.460 -0.819 0.000 1.137 127 Y HN 0.098 nan 8.280 nan 0.000 0.577 128 P HA -0.162 nan 4.420 nan 0.000 0.218 128 P C 1.310 178.553 177.300 -0.096 0.000 1.146 128 P CA 1.319 64.333 63.100 -0.143 0.000 0.813 128 P CB 0.482 32.111 31.700 -0.119 0.000 0.778 129 R N -1.124 119.333 120.500 -0.071 0.000 2.300 129 R HA 0.301 4.641 4.340 0.000 0.000 0.199 129 R C 0.842 177.115 176.300 -0.045 0.000 0.920 129 R CA -0.536 55.534 56.100 -0.050 0.000 1.046 129 R CB -1.144 29.134 30.300 -0.037 0.000 0.984 129 R HN 0.096 nan 8.270 nan 0.000 0.493 130 A N 0.640 123.423 122.820 -0.061 0.000 2.354 130 A HA 0.422 4.742 4.320 0.000 0.000 0.269 130 A C -0.137 177.459 177.584 0.021 0.000 1.109 130 A CA -0.135 51.893 52.037 -0.015 0.000 0.800 130 A CB 0.629 19.620 19.000 -0.015 0.000 1.045 130 A HN 0.085 nan 8.150 nan 0.000 0.489 131 S N 1.976 117.700 115.700 0.040 0.000 2.667 131 S HA 0.424 4.894 4.470 0.000 0.000 0.304 131 S C -0.593 174.032 174.600 0.042 0.000 1.135 131 S CA -0.438 57.780 58.200 0.029 0.000 1.125 131 S CB 0.332 63.535 63.200 0.005 0.000 0.996 131 S HN 1.705 nan 8.310 nan 0.000 0.474 132 V N 4.255 124.209 119.914 0.067 0.000 2.465 132 V HA 0.579 4.699 4.120 0.000 0.000 0.279 132 V C -0.022 176.099 176.094 0.045 0.000 1.045 132 V CA -0.354 61.975 62.300 0.048 0.000 0.938 132 V CB 1.378 33.241 31.823 0.066 0.000 0.986 132 V HN 0.917 nan 8.190 nan 0.000 0.467 133 E N 6.221 126.429 120.200 0.013 0.000 2.035 133 E HA 0.253 4.603 4.350 0.000 0.000 0.271 133 E C -1.384 175.247 176.600 0.051 0.000 0.953 133 E CA -0.673 55.742 56.400 0.025 0.000 0.777 133 E CB 0.893 30.580 29.700 -0.021 0.000 1.104 133 E HN 0.783 nan 8.360 nan 0.000 0.408 134 F N 4.958 124.876 119.950 -0.052 0.000 2.420 134 F HA 0.378 4.905 4.527 0.000 0.000 0.352 134 F C -0.242 175.536 175.800 -0.037 0.000 1.108 134 F CA -0.544 57.425 58.000 -0.051 0.000 1.162 134 F CB 0.613 39.600 39.000 -0.022 0.000 1.118 134 F HN 0.289 nan 8.300 nan 0.000 0.510 135 R N 5.413 125.391 120.500 -0.871 0.000 2.532 135 R HA 0.249 4.589 4.340 0.000 0.000 0.297 135 R C -1.242 174.542 176.300 -0.860 0.000 0.984 135 R CA -0.685 55.002 56.100 -0.687 0.000 0.884 135 R CB 1.936 32.042 30.300 -0.323 0.000 1.182 135 R HN 0.790 nan 8.270 nan 0.000 0.442 136 E N 1.684 121.507 120.200 -0.629 0.000 2.227 136 E HA 0.231 4.581 4.350 0.000 0.000 0.282 136 E C -0.816 175.714 176.600 -0.117 0.000 1.015 136 E CA -0.303 55.923 56.400 -0.290 0.000 0.823 136 E CB 1.401 31.046 29.700 -0.092 0.000 1.081 136 E HN 0.339 nan 8.360 nan 0.000 0.396 137 D N 0.442 120.832 120.400 -0.016 0.000 2.643 137 D HA 0.168 4.808 4.640 0.000 0.000 0.283 137 D C -0.734 175.649 176.300 0.137 0.000 1.242 137 D CA -0.387 53.638 54.000 0.042 0.000 0.863 137 D CB 1.736 42.547 40.800 0.018 0.000 1.382 137 D HN 0.456 nan 8.370 nan 0.000 0.444 138 T N -1.631 112.977 114.554 0.090 0.000 2.788 138 T HA 0.123 4.473 4.350 0.000 0.000 0.287 138 T C 1.318 176.074 174.700 0.093 0.000 1.007 138 T CA -0.086 62.048 62.100 0.056 0.000 1.005 138 T CB 1.121 69.995 68.868 0.010 0.000 1.012 138 T HN 0.484 nan 8.240 nan 0.000 0.530 139 Q N 0.842 120.623 119.800 -0.031 0.000 1.998 139 Q HA -0.276 4.064 4.340 0.000 0.000 0.209 139 Q C 1.874 177.953 176.000 0.132 0.000 1.002 139 Q CA 2.402 58.218 55.803 0.023 0.000 0.858 139 Q CB -0.289 28.379 28.738 -0.118 0.000 0.932 139 Q HN 0.745 nan 8.270 nan 0.000 0.416 140 N N -0.030 118.708 118.700 0.063 0.000 2.171 140 N HA -0.086 4.654 4.740 0.000 0.000 0.184 140 N C 1.757 177.322 175.510 0.093 0.000 1.021 140 N CA 1.244 54.334 53.050 0.066 0.000 0.854 140 N CB -0.290 38.215 38.487 0.030 0.000 0.994 140 N HN 0.255 nan 8.380 nan 0.000 0.426 141 R N 0.622 121.170 120.500 0.080 0.000 2.081 141 R HA -0.015 4.325 4.340 0.000 0.000 0.235 141 R C 2.230 178.591 176.300 0.102 0.000 1.131 141 R CA 0.692 56.836 56.100 0.074 0.000 0.960 141 R CB -0.462 29.868 30.300 0.050 0.000 0.856 141 R HN 0.217 nan 8.270 nan 0.000 0.436 142 L N 0.745 122.060 121.223 0.153 0.000 2.056 142 L HA -0.199 4.141 4.340 0.000 0.000 0.207 142 L C 2.740 179.760 176.870 0.250 0.000 1.078 142 L CA 1.375 56.321 54.840 0.177 0.000 0.749 142 L CB -0.212 41.998 42.059 0.251 0.000 0.901 142 L HN 0.137 nan 8.230 nan 0.000 0.433 143 R N -0.390 120.306 120.500 0.327 0.000 2.080 143 R HA -0.209 4.131 4.340 0.000 0.000 0.236 143 R C 2.215 178.696 176.300 0.302 0.000 1.137 143 R CA 2.431 58.790 56.100 0.431 0.000 0.943 143 R CB -0.555 29.886 30.300 0.235 0.000 0.846 143 R HN 0.561 nan 8.270 nan 0.000 0.431 144 T N -1.778 112.882 114.554 0.176 0.000 2.915 144 T HA -0.092 4.258 4.350 0.000 0.000 0.269 144 T C 1.811 176.567 174.700 0.093 0.000 1.071 144 T CA 1.094 63.269 62.100 0.124 0.000 1.132 144 T CB -0.115 68.800 68.868 0.079 0.000 0.878 144 T HN 0.399 nan 8.240 nan 0.000 0.479 145 Q N 0.152 120.001 119.800 0.080 0.000 2.083 145 Q HA 0.157 4.497 4.340 0.000 0.000 0.198 145 Q C 2.261 178.272 176.000 0.018 0.000 0.969 145 Q CA 1.026 56.849 55.803 0.033 0.000 0.838 145 Q CB -0.292 28.451 28.738 0.009 0.000 0.900 145 Q HN 0.397 nan 8.270 nan 0.000 0.436 146 L N 0.903 122.151 121.223 0.041 0.000 2.046 146 L HA -0.215 4.125 4.340 0.000 0.000 0.208 146 L C 2.176 179.074 176.870 0.046 0.000 1.077 146 L CA 1.613 56.441 54.840 -0.020 0.000 0.747 146 L CB -0.157 41.810 42.059 -0.154 0.000 0.896 146 L HN 0.132 nan 8.230 nan 0.000 0.432 147 E N -0.429 119.864 120.200 0.156 0.000 2.097 147 E HA -0.194 4.156 4.350 0.000 0.000 0.196 147 E C 1.911 178.504 176.600 -0.012 0.000 1.000 147 E CA 1.503 57.976 56.400 0.123 0.000 0.804 147 E CB -0.569 29.229 29.700 0.164 0.000 0.740 147 E HN 0.487 nan 8.360 nan 0.000 0.454 148 G N -1.751 107.049 108.800 0.000 0.000 2.985 148 G HA2 0.217 4.177 3.960 0.000 0.000 0.209 148 G HA3 0.217 4.177 3.960 0.000 0.000 0.209 148 G C 0.933 175.808 174.900 -0.042 0.000 1.165 148 G CA 0.269 45.355 45.100 -0.023 0.000 0.776 148 G HN 0.557 nan 8.290 nan 0.000 0.541 149 G N 0.108 108.875 108.800 -0.054 0.000 2.136 149 G HA2 -0.252 3.708 3.960 0.000 0.000 0.242 149 G HA3 -0.252 3.708 3.960 0.000 0.000 0.242 149 G C 0.753 175.619 174.900 -0.058 0.000 0.989 149 G CA 0.556 45.618 45.100 -0.062 0.000 0.682 149 G HN 0.537 nan 8.290 nan 0.000 0.522 150 E N -1.415 118.754 120.200 -0.051 0.000 2.318 150 E HA 0.229 4.579 4.350 0.000 0.000 0.193 150 E C 0.449 177.003 176.600 -0.077 0.000 0.998 150 E CA 0.306 56.674 56.400 -0.054 0.000 0.859 150 E CB 0.321 29.997 29.700 -0.039 0.000 0.812 150 E HN 0.335 nan 8.360 nan 0.000 0.492 151 L N 0.469 121.637 121.223 -0.091 0.000 2.370 151 L HA 0.191 4.531 4.340 0.000 0.000 0.266 151 L C 0.322 177.111 176.870 -0.136 0.000 1.002 151 L CA -0.112 54.650 54.840 -0.129 0.000 0.818 151 L CB 1.929 43.900 42.059 -0.148 0.000 1.325 151 L HN -0.184 nan 8.230 nan 0.000 0.418 152 D N 0.546 120.849 120.400 -0.162 0.000 2.338 152 D HA 0.161 4.801 4.640 0.000 0.000 0.208 152 D C -0.164 176.045 176.300 -0.152 0.000 0.997 152 D CA 0.848 54.758 54.000 -0.149 0.000 0.880 152 D CB 1.568 42.265 40.800 -0.172 0.000 0.980 152 D HN 0.140 nan 8.370 nan 0.000 0.509 153 V N 0.033 119.824 119.914 -0.206 0.000 3.048 153 V HA 0.645 4.765 4.120 0.000 0.000 0.303 153 V C -1.602 174.366 176.094 -0.210 0.000 1.214 153 V CA -0.770 61.428 62.300 -0.169 0.000 0.984 153 V CB 2.235 33.940 31.823 -0.196 0.000 1.054 153 V HN 0.111 nan 8.190 nan 0.000 0.430 154 A N 5.714 128.418 122.820 -0.193 0.000 2.414 154 A HA 0.895 5.215 4.320 0.000 0.000 0.306 154 A C -1.315 176.202 177.584 -0.112 0.000 1.054 154 A CA -0.566 51.346 52.037 -0.208 0.000 0.724 154 A CB 1.489 20.296 19.000 -0.322 0.000 1.267 154 A HN 0.590 nan 8.150 nan 0.000 0.418 155 I N 3.315 123.814 120.570 -0.117 0.000 2.328 155 I HA 0.483 4.653 4.170 0.000 0.000 0.287 155 I C 0.034 175.982 176.117 -0.282 0.000 1.012 155 I CA -0.307 60.934 61.300 -0.098 0.000 1.195 155 I CB 0.296 38.288 38.000 -0.014 0.000 1.350 155 I HN 0.561 nan 8.210 nan 0.000 0.464 156 V N 3.946 123.695 119.914 -0.274 0.000 3.181 156 V HA 0.574 4.694 4.120 0.000 0.000 0.308 156 V C -1.045 174.938 176.094 -0.184 0.000 1.214 156 V CA -1.036 60.989 62.300 -0.459 0.000 1.053 156 V CB 2.026 33.596 31.823 -0.422 0.000 1.069 156 V HN 0.393 nan 8.190 nan 0.000 0.441 157 Y N 0.312 120.709 120.300 0.161 0.000 2.359 157 Y HA 0.425 4.975 4.550 0.000 0.000 0.330 157 Y C 0.760 176.740 175.900 0.133 0.000 1.143 157 Y CA -0.146 58.048 58.100 0.157 0.000 1.318 157 Y CB 0.437 39.009 38.460 0.187 0.000 1.234 157 Y HN 0.785 nan 8.280 nan 0.000 0.522 158 D N 4.352 124.894 120.400 0.238 0.000 2.551 158 D HA 0.250 4.890 4.640 0.000 0.000 0.223 158 D C -1.288 175.075 176.300 0.104 0.000 1.144 158 D CA 0.318 54.400 54.000 0.136 0.000 1.025 158 D CB -0.741 40.110 40.800 0.085 0.000 1.085 158 D HN 0.446 nan 8.370 nan 0.000 0.506 159 L N 2.249 123.546 121.223 0.123 0.000 2.470 159 L HA 0.240 4.580 4.340 0.000 0.000 0.268 159 L C -0.134 176.759 176.870 0.039 0.000 0.964 159 L CA -0.867 54.014 54.840 0.068 0.000 0.839 159 L CB 2.181 44.283 42.059 0.072 0.000 1.276 159 L HN -0.010 nan 8.230 nan 0.000 0.403 160 D N 1.640 122.030 120.400 -0.016 0.000 2.870 160 D HA -0.161 4.479 4.640 0.000 0.000 0.228 160 D C -0.281 175.937 176.300 -0.137 0.000 1.147 160 D CA 0.958 54.922 54.000 -0.060 0.000 0.757 160 D CB -0.880 39.897 40.800 -0.039 0.000 1.091 160 D HN 0.292 nan 8.370 nan 0.000 0.429 161 L N 0.226 121.339 121.223 -0.183 0.000 2.418 161 L HA 0.228 4.568 4.340 0.000 0.000 0.265 161 L C 1.371 177.931 176.870 -0.517 0.000 1.143 161 L CA -0.349 54.239 54.840 -0.420 0.000 0.809 161 L CB 1.260 43.127 42.059 -0.319 0.000 1.124 161 L HN -0.016 nan 8.230 nan 0.000 0.456 162 S N 2.857 118.020 115.700 -0.895 0.000 2.558 162 S HA 0.053 4.523 4.470 0.000 0.000 0.293 162 S C -1.258 173.060 174.600 -0.470 0.000 1.292 162 S CA -0.968 56.812 58.200 -0.699 0.000 1.063 162 S CB 0.513 63.180 63.200 -0.888 0.000 0.831 162 S HN 0.462 nan 8.310 nan 0.000 0.499 163 P HA 0.005 nan 4.420 nan 0.000 0.239 163 P C 0.238 177.453 177.300 -0.143 0.000 1.184 163 P CA 0.718 63.719 63.100 -0.166 0.000 0.760 163 P CB 0.018 31.650 31.700 -0.113 0.000 0.884 164 E N -1.608 118.488 120.200 -0.173 0.000 2.479 164 E HA -0.010 4.340 4.350 0.000 0.000 0.193 164 E C -0.138 176.387 176.600 -0.125 0.000 1.049 164 E CA -0.149 56.136 56.400 -0.192 0.000 0.870 164 E CB 0.007 29.514 29.700 -0.322 0.000 0.944 164 E HN 0.250 nan 8.360 nan 0.000 0.492 165 W N 2.378 123.460 121.300 -0.363 0.000 2.322 165 W HA 0.215 4.875 4.660 -0.000 0.000 0.307 165 W C 0.555 176.808 176.519 -0.443 0.000 1.220 165 W CA -1.092 56.028 57.345 -0.375 0.000 1.210 165 W CB 0.381 29.690 29.460 -0.253 0.000 1.223 165 W HN -0.110 nan 8.180 nan 0.000 0.511 166 Q N 2.124 121.605 119.800 -0.531 0.000 2.288 166 Q HA 0.348 4.688 4.340 0.000 0.000 0.254 166 Q C 0.431 175.910 176.000 -0.869 0.000 0.932 166 Q CA 0.129 55.426 55.803 -0.843 0.000 0.902 166 Q CB 1.319 29.148 28.738 -1.515 0.000 1.203 166 Q HN 0.554 nan 8.270 nan 0.000 0.415 167 T N -2.081 112.183 114.554 -0.483 0.000 2.906 167 T HA 0.666 5.016 4.350 0.000 0.000 0.295 167 T C -0.733 173.924 174.700 -0.071 0.000 1.061 167 T CA -0.917 61.054 62.100 -0.215 0.000 1.000 167 T CB 1.778 70.619 68.868 -0.046 0.000 1.103 167 T HN 0.357 nan 8.240 nan 0.000 0.486 168 V N 1.661 121.628 119.914 0.088 0.000 2.577 168 V HA 0.707 4.827 4.120 0.000 0.000 0.303 168 V C -3.125 173.019 176.094 0.083 0.000 1.042 168 V CA -2.533 59.832 62.300 0.110 0.000 0.872 168 V CB 1.847 33.773 31.823 0.172 0.000 0.998 168 V HN 0.824 nan 8.190 nan 0.000 0.423 169 P HA 0.276 nan 4.420 nan 0.000 0.268 169 P C -0.768 176.555 177.300 0.037 0.000 1.204 169 P CA 0.003 63.130 63.100 0.047 0.000 0.768 169 P CB 0.621 32.344 31.700 0.038 0.000 0.842 173 R N 3.273 123.810 120.500 0.062 0.000 2.409 173 R HA 0.369 4.709 4.340 0.000 0.000 0.313 173 R C -0.542 175.784 176.300 0.043 0.000 0.953 173 R CA -0.747 55.392 56.100 0.066 0.000 0.849 173 R CB 1.641 32.006 30.300 0.109 0.000 1.171 173 R HN 0.666 nan 8.270 nan 0.000 0.458 174 E N 4.012 124.245 120.200 0.054 0.000 2.338 174 E HA 0.235 4.585 4.350 0.000 0.000 0.272 174 E C -1.882 174.764 176.600 0.078 0.000 1.029 174 E CA -1.798 54.638 56.400 0.060 0.000 0.872 174 E CB 0.544 30.277 29.700 0.056 0.000 1.015 174 E HN 0.250 nan 8.360 nan 0.000 0.417 178 V N 6.268 126.228 119.914 0.077 0.000 2.588 178 V HA 0.855 4.975 4.120 0.000 0.000 0.304 178 V C -1.303 174.818 176.094 0.045 0.000 1.042 178 V CA -0.266 62.057 62.300 0.039 0.000 0.877 178 V CB 1.747 33.579 31.823 0.016 0.000 0.996 178 V HN 0.744 nan 8.190 nan 0.000 0.425 179 L N 5.597 126.819 121.223 -0.002 0.000 2.371 179 L HA 0.787 5.127 4.340 0.000 0.000 0.262 179 L C 0.762 177.652 176.870 0.035 0.000 1.006 179 L CA -0.570 54.250 54.840 -0.033 0.000 0.818 179 L CB 2.086 44.037 42.059 -0.180 0.000 1.354 179 L HN 0.768 nan 8.230 nan 0.000 0.415 180 G N 0.025 108.876 108.800 0.086 0.000 2.544 180 G HA2 0.352 4.312 3.960 0.000 0.000 0.242 180 G HA3 0.352 4.312 3.960 0.000 0.000 0.242 180 G C 0.954 175.908 174.900 0.090 0.000 1.247 180 G CA 0.223 45.376 45.100 0.090 0.000 0.840 180 G HN 0.886 nan 8.290 nan 0.000 0.578 181 A N 0.721 123.580 122.820 0.064 0.000 1.986 181 A HA -0.068 4.252 4.320 0.000 0.000 0.220 181 A C 1.784 179.402 177.584 0.056 0.000 1.171 181 A CA 1.882 53.950 52.037 0.053 0.000 0.640 181 A CB -0.154 18.869 19.000 0.040 0.000 0.811 181 A HN 0.693 nan 8.150 nan 0.000 0.451 182 E N -1.624 118.614 120.200 0.062 0.000 2.558 182 E HA 0.141 4.491 4.350 0.000 0.000 0.205 182 E C -0.145 176.483 176.600 0.047 0.000 1.006 182 E CA -0.367 56.059 56.400 0.044 0.000 0.961 182 E CB 0.079 29.795 29.700 0.026 0.000 1.044 182 E HN 0.768 nan 8.360 nan 0.000 0.465 183 H N 1.165 120.231 119.070 -0.007 0.000 2.928 183 H HA -0.012 4.544 4.556 0.000 0.000 0.338 183 H C -1.383 173.909 175.328 -0.060 0.000 1.047 183 H CA -1.069 54.959 56.048 -0.034 0.000 1.435 183 H CB 0.911 30.647 29.762 -0.043 0.000 1.428 183 H HN -0.106 nan 8.280 nan 0.000 0.590 184 P HA -0.266 nan 4.420 nan 0.000 0.219 184 P C 1.052 178.365 177.300 0.021 0.000 1.153 184 P CA 1.321 64.321 63.100 -0.166 0.000 0.865 184 P CB 0.242 31.771 31.700 -0.284 0.000 0.788 185 L N -2.559 118.824 121.223 0.267 0.000 2.567 185 L HA 0.185 4.525 4.340 0.000 0.000 0.225 185 L C 2.216 179.113 176.870 0.046 0.000 1.119 185 L CA 0.855 55.759 54.840 0.107 0.000 0.871 185 L CB -1.386 40.674 42.059 0.001 0.000 1.036 185 L HN -0.060 nan 8.230 nan 0.000 0.459 186 A N 0.530 123.402 122.820 0.086 0.000 1.972 186 A HA -0.059 4.261 4.320 0.000 0.000 0.219 186 A C 2.178 179.774 177.584 0.019 0.000 1.169 186 A CA 1.692 53.751 52.037 0.037 0.000 0.635 186 A CB -0.616 18.424 19.000 0.067 0.000 0.810 186 A HN 0.403 nan 8.150 nan 0.000 0.446 187 G N -0.686 108.126 108.800 0.020 0.000 3.042 187 G HA2 0.345 4.305 3.960 0.000 0.000 0.212 187 G HA3 0.345 4.305 3.960 0.000 0.000 0.212 187 G C 0.502 175.404 174.900 0.004 0.000 1.166 187 G CA 0.679 45.786 45.100 0.011 0.000 0.767 187 G HN 0.763 nan 8.290 nan 0.000 0.546 188 V N -0.954 118.959 119.914 -0.001 0.000 2.439 188 V HA 0.454 4.574 4.120 0.000 0.000 0.282 188 V C -0.759 175.330 176.094 -0.008 0.000 1.039 188 V CA -1.556 60.740 62.300 -0.006 0.000 0.913 188 V CB 1.608 33.424 31.823 -0.011 0.000 0.983 188 V HN -0.049 nan 8.190 nan 0.000 0.460 189 D N 2.554 122.950 120.400 -0.006 0.000 2.348 189 D HA 0.600 5.240 4.640 0.000 0.000 0.249 189 D C 0.704 177.000 176.300 -0.008 0.000 1.110 189 D CA 1.289 55.286 54.000 -0.005 0.000 0.967 189 D CB 1.572 42.371 40.800 -0.002 0.000 1.139 189 D HN 1.371 nan 8.370 nan 0.000 0.466 190 G N 0.667 109.464 108.800 -0.006 0.000 2.782 190 G HA2 -0.138 3.822 3.960 0.000 0.000 0.228 190 G HA3 -0.138 3.822 3.960 0.000 0.000 0.228 190 G C -2.789 172.103 174.900 -0.012 0.000 1.372 190 G CA -0.979 44.117 45.100 -0.007 0.000 0.862 190 G HN 0.427 nan 8.290 nan 0.000 0.547 191 P HA 0.543 nan 4.420 nan 0.000 0.276 191 P C -0.002 177.279 177.300 -0.032 0.000 1.252 191 P CA -0.590 62.500 63.100 -0.018 0.000 0.802 191 P CB 1.018 32.712 31.700 -0.010 0.000 1.035 192 V N 1.827 121.713 119.914 -0.047 0.000 2.607 192 V HA 0.266 4.386 4.120 0.000 0.000 0.289 192 V C 0.956 177.009 176.094 -0.069 0.000 1.053 192 V CA -0.443 61.812 62.300 -0.075 0.000 0.996 192 V CB 0.694 32.445 31.823 -0.121 0.000 0.995 192 V HN 0.502 nan 8.190 nan 0.000 0.476 193 R N 3.548 124.002 120.500 -0.077 0.000 2.207 193 R HA 0.286 4.626 4.340 0.000 0.000 0.334 193 R C 0.738 176.976 176.300 -0.104 0.000 1.013 193 R CA -0.569 55.492 56.100 -0.064 0.000 0.858 193 R CB 0.701 30.970 30.300 -0.051 0.000 1.094 193 R HN 0.661 nan 8.270 nan 0.000 0.457 194 L N 5.011 126.194 121.223 -0.067 0.000 2.131 194 L HA -0.051 4.289 4.340 0.000 0.000 0.210 194 L C 1.994 178.750 176.870 -0.191 0.000 1.092 194 L CA 2.304 57.091 54.840 -0.089 0.000 0.759 194 L CB -0.456 41.647 42.059 0.074 0.000 0.903 194 L HN 0.916 nan 8.230 nan 0.000 0.435 195 A N -0.971 121.768 122.820 -0.135 0.000 2.024 195 A HA -0.243 4.077 4.320 0.000 0.000 0.220 195 A C 1.871 179.231 177.584 -0.372 0.000 1.164 195 A CA 1.839 53.687 52.037 -0.314 0.000 0.643 195 A CB -0.747 18.202 19.000 -0.086 0.000 0.806 195 A HN 0.510 nan 8.150 nan 0.000 0.451 196 D N -0.290 119.957 120.400 -0.255 0.000 2.263 196 D HA -0.074 4.566 4.640 0.000 0.000 0.208 196 D C 1.474 177.658 176.300 -0.194 0.000 0.971 196 D CA 0.828 54.716 54.000 -0.186 0.000 0.867 196 D CB -0.170 40.550 40.800 -0.132 0.000 0.929 196 D HN 0.502 nan 8.370 nan 0.000 0.492 197 L N -0.071 120.905 121.223 -0.412 0.000 2.592 197 L HA 0.208 4.548 4.340 0.000 0.000 0.227 197 L C 2.212 178.864 176.870 -0.364 0.000 1.127 197 L CA -0.039 54.531 54.840 -0.451 0.000 0.884 197 L CB -0.027 41.293 42.059 -1.231 0.000 1.065 197 L HN -0.079 nan 8.230 nan 0.000 0.457 198 A N 0.280 122.685 122.820 -0.691 0.000 1.948 198 A HA -0.203 4.117 4.320 0.000 0.000 0.220 198 A C 2.040 179.535 177.584 -0.147 0.000 1.177 198 A CA 1.626 53.203 52.037 -0.767 0.000 0.636 198 A CB -0.171 18.326 19.000 -0.839 0.000 0.815 198 A HN 0.340 nan 8.150 nan 0.000 0.449 199 E N -0.438 119.676 120.200 -0.143 0.000 2.479 199 E HA 0.068 4.418 4.350 0.000 0.000 0.193 199 E C -0.483 176.037 176.600 -0.133 0.000 1.049 199 E CA 0.060 56.380 56.400 -0.133 0.000 0.870 199 E CB -0.127 29.444 29.700 -0.215 0.000 0.944 199 E HN 0.804 nan 8.360 nan 0.000 0.492 200 H N 1.115 120.286 119.070 0.168 0.000 2.487 200 H HA 0.179 4.735 4.556 0.000 0.000 0.333 200 H C -1.838 173.779 175.328 0.481 0.000 1.114 200 H CA -1.671 54.568 56.048 0.317 0.000 1.310 200 H CB 0.701 30.685 29.762 0.371 0.000 1.462 200 H HN -0.046 nan 8.280 nan 0.000 0.516 204 L N 5.258 126.381 121.223 -0.167 0.000 2.305 204 L HA 0.651 4.991 4.340 0.000 0.000 0.281 204 L C -0.305 176.482 176.870 -0.138 0.000 1.085 204 L CA -0.148 54.590 54.840 -0.169 0.000 0.813 204 L CB 1.318 43.296 42.059 -0.135 0.000 1.157 204 L HN 0.681 nan 8.230 nan 0.000 0.436 205 L N 5.281 126.425 121.223 -0.133 0.000 2.363 205 L HA 0.293 4.633 4.340 0.000 0.000 0.286 205 L C -0.435 176.396 176.870 -0.065 0.000 1.106 205 L CA 0.299 55.076 54.840 -0.104 0.000 0.859 205 L CB -0.002 42.002 42.059 -0.092 0.000 1.223 205 L HN 0.635 nan 8.230 nan 0.000 0.446 206 D N 5.137 125.499 120.400 -0.063 0.000 2.524 206 D HA 0.433 5.073 4.640 0.000 0.000 0.222 206 D C -0.707 175.570 176.300 -0.038 0.000 1.142 206 D CA -0.042 53.927 54.000 -0.051 0.000 0.973 206 D CB 0.600 41.369 40.800 -0.053 0.000 1.025 206 D HN 0.574 nan 8.370 nan 0.000 0.519 207 A N 4.120 126.922 122.820 -0.029 0.000 2.943 207 A HA 0.490 4.810 4.320 0.000 0.000 0.327 207 A C -2.616 174.929 177.584 -0.065 0.000 1.141 207 A CA -1.332 50.688 52.037 -0.028 0.000 0.773 207 A CB 0.755 19.768 19.000 0.022 0.000 1.143 207 A HN 0.254 nan 8.150 nan 0.000 0.463 208 P HA 0.070 nan 4.420 nan 0.000 0.265 208 P C -1.905 175.239 177.300 -0.259 0.000 1.187 208 P CA -0.577 62.449 63.100 -0.123 0.000 0.766 208 P CB 0.613 32.251 31.700 -0.104 0.000 0.820 209 P HA 0.038 nan 4.420 nan 0.000 0.255 209 P C 1.014 178.292 177.300 -0.037 0.000 1.248 209 P CA 0.451 63.509 63.100 -0.070 0.000 0.807 209 P CB 0.202 31.904 31.700 0.003 0.000 1.150 210 S N 0.236 115.907 115.700 -0.047 0.000 2.374 210 S HA -0.136 4.334 4.470 0.000 0.000 0.227 210 S C 1.786 176.386 174.600 0.001 0.000 1.037 210 S CA 2.203 60.381 58.200 -0.038 0.000 1.024 210 S CB -0.972 62.225 63.200 -0.006 0.000 0.861 210 S HN 0.349 nan 8.310 nan 0.000 0.456 211 T N 2.467 117.008 114.554 -0.022 0.000 2.674 211 T HA -0.088 4.262 4.350 0.000 0.000 0.265 211 T C 1.706 176.384 174.700 -0.036 0.000 1.039 211 T CA 1.424 63.503 62.100 -0.035 0.000 1.150 211 T CB -0.596 68.245 68.868 -0.045 0.000 0.864 211 T HN 0.308 nan 8.240 nan 0.000 0.427 212 N N 0.637 119.321 118.700 -0.027 0.000 2.104 212 N HA -0.133 4.607 4.740 0.000 0.000 0.190 212 N C 1.679 177.173 175.510 -0.026 0.000 1.024 212 N CA 1.087 54.119 53.050 -0.030 0.000 0.853 212 N CB -0.658 37.817 38.487 -0.020 0.000 1.008 212 N HN 0.580 nan 8.380 nan 0.000 0.424 213 H N 0.501 119.528 119.070 -0.070 0.000 2.353 213 H HA 0.088 4.644 4.556 0.000 0.000 0.300 213 H C 0.718 176.009 175.328 -0.062 0.000 1.090 213 H CA 1.100 57.106 56.048 -0.070 0.000 1.327 213 H CB -0.162 29.542 29.762 -0.096 0.000 1.383 213 H HN 0.143 nan 8.280 nan 0.000 0.508 217 V N 1.521 121.269 119.914 -0.278 0.000 2.287 217 V HA -0.297 3.823 4.120 0.000 0.000 0.248 217 V C 2.583 178.583 176.094 -0.156 0.000 1.053 217 V CA 2.154 64.329 62.300 -0.208 0.000 1.027 217 V CB -0.685 30.994 31.823 -0.239 0.000 0.646 217 V HN 0.340 nan 8.190 nan 0.000 0.447 218 C N -0.320 118.844 119.300 -0.227 0.000 2.413 218 C HA -0.169 4.291 4.460 0.000 0.000 0.276 218 C C 2.977 177.724 174.990 -0.406 0.000 1.236 218 C CA 1.528 60.274 59.018 -0.454 0.000 1.735 218 C CB -1.134 26.218 27.740 -0.647 0.000 2.031 218 C HN 0.612 nan 8.230 nan 0.000 0.474 219 R N 1.165 121.505 120.500 -0.268 0.000 2.096 219 R HA -0.133 4.207 4.340 0.000 0.000 0.235 219 R C 2.045 178.286 176.300 -0.098 0.000 1.127 219 R CA 1.597 57.594 56.100 -0.171 0.000 0.968 219 R CB -0.371 29.849 30.300 -0.133 0.000 0.861 219 R HN 0.581 nan 8.270 nan 0.000 0.440 220 E N -0.163 119.985 120.200 -0.087 0.000 2.110 220 E HA -0.164 4.186 4.350 0.000 0.000 0.193 220 E C 1.545 178.143 176.600 -0.004 0.000 0.988 220 E CA 1.163 57.539 56.400 -0.040 0.000 0.804 220 E CB -0.036 29.640 29.700 -0.039 0.000 0.745 220 E HN 0.518 nan 8.360 nan 0.000 0.458 221 A N 0.096 122.921 122.820 0.009 0.000 2.238 221 A HA 0.209 4.529 4.320 0.000 0.000 0.208 221 A C 1.546 179.238 177.584 0.181 0.000 1.177 221 A CA 0.852 52.955 52.037 0.109 0.000 0.804 221 A CB -0.238 18.884 19.000 0.203 0.000 0.823 221 A HN 0.321 nan 8.150 nan 0.000 0.482 222 G N -1.468 107.389 108.800 0.095 0.000 2.137 222 G HA2 -0.192 3.768 3.960 0.000 0.000 0.237 222 G HA3 -0.192 3.768 3.960 0.000 0.000 0.237 222 G C -0.065 174.967 174.900 0.220 0.000 1.002 222 G CA 0.494 45.664 45.100 0.116 0.000 0.702 222 G HN 1.651 nan 8.290 nan 0.000 0.515 223 F N -2.142 117.815 119.950 0.012 0.000 2.685 223 F HA 0.873 5.400 4.527 0.000 0.000 0.315 223 F C -0.440 175.383 175.800 0.038 0.000 1.126 223 F CA -1.728 56.287 58.000 0.025 0.000 0.950 223 F CB 0.993 40.014 39.000 0.034 0.000 1.360 223 F HN 0.740 nan 8.300 nan 0.000 0.469 224 A N 2.812 125.696 122.820 0.106 0.000 2.271 224 A HA 0.767 5.087 4.320 0.000 0.000 0.317 224 A C -2.768 174.981 177.584 0.276 0.000 1.245 224 A CA -1.776 50.263 52.037 0.003 0.000 0.857 224 A CB 0.060 19.078 19.000 0.031 0.000 1.175 224 A HN 0.582 nan 8.150 nan 0.000 0.512 225 P HA 0.169 nan 4.420 nan 0.000 0.275 225 P C -0.572 176.859 177.300 0.219 0.000 1.228 225 P CA -0.376 62.989 63.100 0.443 0.000 0.786 225 P CB 0.710 32.603 31.700 0.321 0.000 0.927 226 R N 2.242 122.877 120.500 0.225 0.000 2.220 226 R HA 0.301 4.641 4.340 0.000 0.000 0.340 226 R C -0.781 175.531 176.300 0.020 0.000 1.076 226 R CA -0.432 55.727 56.100 0.098 0.000 0.920 226 R CB -0.051 30.307 30.300 0.096 0.000 1.062 226 R HN 0.240 nan 8.270 nan 0.000 0.469 227 V N 5.504 125.396 119.914 -0.037 0.000 2.368 227 V HA 0.180 4.300 4.120 0.000 0.000 0.266 227 V C 0.997 177.012 176.094 -0.132 0.000 1.045 227 V CA 0.143 62.384 62.300 -0.098 0.000 0.899 227 V CB 0.877 32.645 31.823 -0.092 0.000 1.006 227 V HN 0.997 nan 8.190 nan 0.000 0.470 228 A N 4.502 127.223 122.820 -0.164 0.000 1.943 228 A HA 0.273 4.593 4.320 0.000 0.000 0.213 228 A C 0.416 177.576 177.584 -0.706 0.000 1.181 228 A CA 0.939 52.765 52.037 -0.350 0.000 0.653 228 A CB 0.164 19.036 19.000 -0.214 0.000 0.833 228 A HN 0.652 nan 8.150 nan 0.000 0.451 229 Y N -1.742 118.564 120.300 0.010 0.000 2.534 229 Y HA 0.647 5.197 4.550 -0.000 0.000 0.345 229 Y C -0.010 175.867 175.900 -0.039 0.000 1.031 229 Y CA -0.881 57.248 58.100 0.048 0.000 1.022 229 Y CB 1.617 40.211 38.460 0.223 0.000 1.292 229 Y HN 0.067 nan 8.280 nan 0.000 0.459 230 R N 0.550 121.110 120.500 0.100 0.000 2.740 230 R HA 0.810 5.150 4.340 0.000 0.000 0.282 230 R C -1.141 175.122 176.300 -0.060 0.000 0.969 230 R CA -0.810 55.282 56.100 -0.014 0.000 0.918 230 R CB 2.361 32.647 30.300 -0.024 0.000 1.175 230 R HN 0.715 nan 8.270 nan 0.000 0.464 231 T N -0.250 114.234 114.554 -0.118 0.000 2.932 231 T HA 0.438 4.788 4.350 0.000 0.000 0.318 231 T C -0.256 174.383 174.700 -0.101 0.000 1.265 231 T CA -0.205 61.806 62.100 -0.148 0.000 1.036 231 T CB 1.730 70.422 68.868 -0.293 0.000 1.209 231 T HN 0.597 nan 8.240 nan 0.000 0.484 232 A N 3.171 125.950 122.820 -0.068 0.000 2.218 232 A HA 0.323 4.643 4.320 0.000 0.000 0.209 232 A C 0.659 178.240 177.584 -0.004 0.000 1.168 232 A CA 0.096 52.115 52.037 -0.030 0.000 0.804 232 A CB -0.153 18.837 19.000 -0.016 0.000 0.834 232 A HN 0.705 nan 8.150 nan 0.000 0.482 233 N N -0.599 118.078 118.700 -0.038 0.000 2.424 233 N HA 0.278 5.018 4.740 0.000 0.000 0.271 233 N C 0.042 175.552 175.510 -0.000 0.000 0.985 233 N CA -0.441 52.607 53.050 -0.003 0.000 0.921 233 N CB 1.256 39.720 38.487 -0.038 0.000 1.149 233 N HN 0.192 nan 8.380 nan 0.000 0.492 234 F N 2.392 122.297 119.950 -0.074 0.000 2.091 234 F HA -0.249 4.278 4.527 0.000 0.000 0.299 234 F C 2.300 178.025 175.800 -0.126 0.000 1.103 234 F CA 1.835 59.794 58.000 -0.069 0.000 1.228 234 F CB 0.398 39.386 39.000 -0.020 0.000 0.984 234 F HN 0.524 nan 8.300 nan 0.000 0.477 235 E N -0.523 119.695 120.200 0.030 0.000 2.152 235 E HA -0.118 4.232 4.350 0.000 0.000 0.192 235 E C 2.006 178.457 176.600 -0.249 0.000 0.983 235 E CA 1.776 58.059 56.400 -0.195 0.000 0.818 235 E CB -0.492 28.906 29.700 -0.504 0.000 0.758 235 E HN 0.338 nan 8.360 nan 0.000 0.467 236 T N 0.174 114.588 114.554 -0.234 0.000 2.746 236 T HA -0.125 4.225 4.350 0.000 0.000 0.267 236 T C 1.805 176.253 174.700 -0.419 0.000 1.039 236 T CA 1.364 63.268 62.100 -0.326 0.000 1.142 236 T CB -0.476 68.138 68.868 -0.422 0.000 0.866 236 T HN 0.346 nan 8.240 nan 0.000 0.444 237 A N 2.024 124.624 122.820 -0.368 0.000 1.883 237 A HA -0.161 4.159 4.320 0.000 0.000 0.217 237 A C 2.396 179.861 177.584 -0.199 0.000 1.186 237 A CA 1.570 53.416 52.037 -0.317 0.000 0.624 237 A CB -0.523 18.273 19.000 -0.339 0.000 0.822 237 A HN 0.430 nan 8.150 nan 0.000 0.444 238 R N -0.628 119.729 120.500 -0.237 0.000 2.081 238 R HA -0.047 4.293 4.340 0.000 0.000 0.235 238 R C 2.510 178.791 176.300 -0.031 0.000 1.131 238 R CA 1.194 57.206 56.100 -0.146 0.000 0.960 238 R CB -0.492 29.720 30.300 -0.147 0.000 0.856 238 R HN 0.514 nan 8.270 nan 0.000 0.436 239 A N 0.934 123.746 122.820 -0.013 0.000 1.902 239 A HA -0.157 4.163 4.320 0.000 0.000 0.217 239 A C 1.867 179.565 177.584 0.190 0.000 1.181 239 A CA 1.165 53.255 52.037 0.087 0.000 0.623 239 A CB -0.581 18.480 19.000 0.101 0.000 0.818 239 A HN 0.161 nan 8.150 nan 0.000 0.443 240 F N 0.049 119.937 119.950 -0.103 0.000 2.095 240 F HA -0.166 4.361 4.527 0.000 0.000 0.298 240 F C 2.557 178.314 175.800 -0.071 0.000 1.104 240 F CA 1.187 59.113 58.000 -0.122 0.000 1.232 240 F CB -0.977 37.920 39.000 -0.171 0.000 0.987 240 F HN 0.034 nan 8.300 nan 0.000 0.475 241 V N -0.254 119.748 119.914 0.146 0.000 2.261 241 V HA -0.228 3.892 4.120 0.000 0.000 0.246 241 V C 2.742 178.880 176.094 0.073 0.000 1.047 241 V CA 1.984 64.338 62.300 0.091 0.000 1.015 241 V CB -1.537 30.318 31.823 0.052 0.000 0.642 241 V HN 0.445 nan 8.190 nan 0.000 0.446 242 G N -0.243 108.593 108.800 0.059 0.000 2.469 242 G HA2 -0.369 3.591 3.960 0.000 0.000 0.220 242 G HA3 -0.369 3.591 3.960 0.000 0.000 0.220 242 G C 1.699 176.625 174.900 0.042 0.000 1.136 242 G CA 1.272 46.403 45.100 0.052 0.000 0.759 242 G HN 0.434 nan 8.290 nan 0.000 0.562 243 R N -0.063 120.452 120.500 0.025 0.000 2.148 243 R HA 0.215 4.555 4.340 0.000 0.000 0.223 243 R C 1.798 178.094 176.300 -0.007 0.000 1.088 243 R CA 1.373 57.466 56.100 -0.012 0.000 0.985 243 R CB -0.127 30.127 30.300 -0.076 0.000 0.880 243 R HN 0.515 nan 8.270 nan 0.000 0.451 244 G N -1.386 107.427 108.800 0.022 0.000 2.183 244 G HA2 -0.166 3.794 3.960 0.000 0.000 0.168 244 G HA3 -0.166 3.794 3.960 0.000 0.000 0.168 244 G C 0.482 175.417 174.900 0.058 0.000 1.008 244 G CA 0.135 45.266 45.100 0.050 0.000 0.677 244 G HN 0.226 nan 8.290 nan 0.000 0.498 245 L N 0.283 121.519 121.223 0.022 0.000 2.492 245 L HA 0.513 4.853 4.340 0.000 0.000 0.223 245 L C 1.570 178.547 176.870 0.178 0.000 1.132 245 L CA 1.252 56.121 54.840 0.048 0.000 0.850 245 L CB 0.070 42.016 42.059 -0.189 0.000 0.966 245 L HN 0.679 nan 8.230 nan 0.000 0.454 246 G N -1.604 107.296 108.800 0.167 0.000 2.325 246 G HA2 0.146 4.106 3.960 0.000 0.000 0.295 246 G HA3 0.146 4.106 3.960 0.000 0.000 0.295 246 G C -2.228 172.784 174.900 0.186 0.000 1.274 246 G CA -0.528 44.672 45.100 0.167 0.000 0.857 246 G HN 0.025 nan 8.290 nan 0.000 0.499 247 W N -0.513 120.842 121.300 0.092 0.000 2.736 247 W HA 0.833 5.493 4.660 0.000 0.000 0.355 247 W C -0.745 175.779 176.519 0.008 0.000 1.102 247 W CA -0.531 56.807 57.345 -0.010 0.000 1.164 247 W CB 1.198 30.593 29.460 -0.108 0.000 1.422 247 W HN 0.885 nan 8.180 nan 0.000 0.572 248 T N 1.061 115.729 114.554 0.190 0.000 2.778 248 T HA 0.568 4.918 4.350 0.000 0.000 0.293 248 T C -1.897 172.930 174.700 0.212 0.000 1.144 248 T CA -0.707 61.383 62.100 -0.018 0.000 1.010 248 T CB 1.873 70.660 68.868 -0.136 0.000 1.325 248 T HN 0.423 nan 8.240 nan 0.000 0.515 249 L N 3.076 124.359 121.223 0.100 0.000 2.381 249 L HA 0.678 5.018 4.340 0.000 0.000 0.274 249 L C -1.518 175.381 176.870 0.050 0.000 0.988 249 L CA -0.659 54.268 54.840 0.145 0.000 0.824 249 L CB 1.219 43.392 42.059 0.190 0.000 1.263 249 L HN 0.690 nan 8.230 nan 0.000 0.410 250 L N 4.258 125.517 121.223 0.061 0.000 2.371 250 L HA 0.395 4.735 4.340 0.000 0.000 0.262 250 L C 0.108 177.069 176.870 0.152 0.000 1.006 250 L CA -0.741 54.143 54.840 0.072 0.000 0.818 250 L CB 2.383 44.423 42.059 -0.031 0.000 1.354 250 L HN 0.407 nan 8.230 nan 0.000 0.415 251 L N 0.122 121.472 121.223 0.211 0.000 2.354 251 L HA 0.212 4.552 4.340 0.000 0.000 0.212 251 L C 0.533 177.537 176.870 0.223 0.000 1.091 251 L CA 1.109 56.040 54.840 0.151 0.000 0.828 251 L CB -0.308 41.737 42.059 -0.023 0.000 0.973 251 L HN 0.539 nan 8.230 nan 0.000 0.461 252 Q N -0.155 119.851 119.800 0.344 0.000 2.297 252 Q HA 0.415 4.755 4.340 0.000 0.000 0.268 252 Q C -0.552 175.643 176.000 0.325 0.000 1.045 252 Q CA -0.434 55.516 55.803 0.245 0.000 0.861 252 Q CB 2.414 31.170 28.738 0.031 0.000 1.344 252 Q HN 0.009 nan 8.270 nan 0.000 0.452 253 R N 1.683 122.300 120.500 0.196 0.000 2.412 253 R HA 0.407 4.747 4.340 0.000 0.000 0.304 253 R C -2.425 173.960 176.300 0.140 0.000 1.066 253 R CA -1.503 54.708 56.100 0.186 0.000 0.923 253 R CB 0.822 31.198 30.300 0.126 0.000 1.156 253 R HN 0.331 nan 8.270 nan 0.000 0.513 254 P HA -0.030 nan 4.420 nan 0.000 0.264 254 P C 0.156 177.512 177.300 0.094 0.000 1.179 254 P CA -0.164 63.012 63.100 0.126 0.000 0.763 254 P CB 0.698 32.501 31.700 0.172 0.000 0.806 255 R N 1.498 122.039 120.500 0.068 0.000 2.115 255 R HA 0.013 4.353 4.340 0.000 0.000 0.230 255 R C 0.640 176.974 176.300 0.056 0.000 1.111 255 R CA 0.634 56.766 56.100 0.054 0.000 0.976 255 R CB -0.535 29.787 30.300 0.038 0.000 0.870 255 R HN 0.350 nan 8.270 nan 0.000 0.445 256 V N 2.207 122.160 119.914 0.065 0.000 2.435 256 V HA 0.160 4.280 4.120 0.000 0.000 0.290 256 V C -0.645 175.492 176.094 0.073 0.000 1.030 256 V CA -0.620 61.717 62.300 0.062 0.000 0.881 256 V CB 1.816 33.673 31.823 0.057 0.000 0.983 256 V HN 0.041 nan 8.190 nan 0.000 0.445 257 D N 5.333 125.771 120.400 0.063 0.000 3.085 257 D HA 0.257 4.897 4.640 0.000 0.000 0.243 257 D C -0.423 175.915 176.300 0.063 0.000 1.232 257 D CA 0.573 54.611 54.000 0.063 0.000 0.913 257 D CB 0.373 41.203 40.800 0.051 0.000 1.108 257 D HN 0.291 nan 8.370 nan 0.000 0.468 258 V N 0.315 120.275 119.914 0.077 0.000 2.841 258 V HA 0.359 4.479 4.120 0.000 0.000 0.310 258 V C 0.575 176.735 176.094 0.111 0.000 1.090 258 V CA -0.892 61.458 62.300 0.082 0.000 0.930 258 V CB 2.396 34.265 31.823 0.077 0.000 1.014 258 V HN 0.257 nan 8.190 nan 0.000 0.425 259 T N 0.238 114.860 114.554 0.114 0.000 2.897 259 T HA 0.379 4.729 4.350 0.000 0.000 0.278 259 T C 0.970 175.822 174.700 0.254 0.000 0.981 259 T CA -0.219 61.967 62.100 0.143 0.000 0.973 259 T CB 0.673 69.598 68.868 0.094 0.000 1.092 259 T HN 0.498 nan 8.240 nan 0.000 0.543 260 Y N 0.115 120.449 120.300 0.058 0.000 2.384 260 Y HA -0.116 4.434 4.550 -0.000 0.000 0.289 260 Y C 2.559 178.484 175.900 0.042 0.000 1.152 260 Y CA 0.790 58.921 58.100 0.051 0.000 1.258 260 Y CB -0.000 38.494 38.460 0.056 0.000 0.979 260 Y HN 0.722 nan 8.280 nan 0.000 0.549 261 E N -0.850 119.469 120.200 0.199 0.000 2.478 261 E HA 0.045 4.395 4.350 0.000 0.000 0.194 261 E C 1.538 178.186 176.600 0.081 0.000 1.045 261 E CA 0.451 56.918 56.400 0.112 0.000 0.868 261 E CB 0.227 29.978 29.700 0.086 0.000 0.885 261 E HN 0.557 nan 8.360 nan 0.000 0.505 262 G N 1.565 110.422 108.800 0.095 0.000 2.136 262 G HA2 -0.273 3.687 3.960 0.000 0.000 0.242 262 G HA3 -0.273 3.687 3.960 0.000 0.000 0.242 262 G C 0.113 175.049 174.900 0.059 0.000 0.989 262 G CA -0.032 45.110 45.100 0.070 0.000 0.682 262 G HN 0.146 nan 8.290 nan 0.000 0.522 263 L N 1.426 122.687 121.223 0.064 0.000 2.325 263 L HA 0.480 4.820 4.340 0.000 0.000 0.279 263 L C -1.623 175.278 176.870 0.053 0.000 1.054 263 L CA -2.286 52.585 54.840 0.051 0.000 0.804 263 L CB 1.431 43.518 42.059 0.045 0.000 1.200 263 L HN -0.066 nan 8.230 nan 0.000 0.436 264 P HA 0.151 nan 4.420 nan 0.000 0.274 264 P C -0.873 176.454 177.300 0.045 0.000 1.231 264 P CA -0.246 62.881 63.100 0.045 0.000 0.790 264 P CB 1.357 33.080 31.700 0.038 0.000 0.951 265 V N 0.018 119.959 119.914 0.045 0.000 2.715 265 V HA 0.568 4.688 4.120 0.000 0.000 0.310 265 V C -0.348 175.767 176.094 0.035 0.000 1.054 265 V CA -1.021 61.303 62.300 0.040 0.000 0.928 265 V CB 1.993 33.837 31.823 0.036 0.000 1.007 265 V HN 0.209 nan 8.190 nan 0.000 0.437 266 V N 4.097 124.028 119.914 0.028 0.000 2.347 266 V HA 0.431 4.551 4.120 0.000 0.000 0.280 266 V C -0.068 176.033 176.094 0.012 0.000 1.021 266 V CA -0.329 61.982 62.300 0.019 0.000 0.847 266 V CB 1.514 33.346 31.823 0.013 0.000 0.990 266 V HN 0.778 nan 8.190 nan 0.000 0.444 267 V N 6.466 126.392 119.914 0.020 0.000 2.370 267 V HA 0.502 4.622 4.120 0.000 0.000 0.283 267 V C 0.071 176.174 176.094 0.015 0.000 1.023 267 V CA -0.747 61.567 62.300 0.024 0.000 0.857 267 V CB 1.347 33.196 31.823 0.043 0.000 0.985 267 V HN 0.789 nan 8.190 nan 0.000 0.443 268 K N 5.761 126.164 120.400 0.006 0.000 2.375 268 K HA 0.601 4.921 4.320 0.000 0.000 0.249 268 K C -2.758 173.846 176.600 0.006 0.000 0.942 268 K CA -1.802 54.484 56.287 -0.002 0.000 0.806 268 K CB 2.780 35.264 32.500 -0.027 0.000 1.227 268 K HN 0.363 nan 8.250 nan 0.000 0.430 269 P HA 0.275 nan 4.420 nan 0.000 0.276 269 P C -0.615 176.687 177.300 0.002 0.000 1.252 269 P CA -0.293 62.816 63.100 0.014 0.000 0.802 269 P CB 0.687 32.397 31.700 0.016 0.000 1.035 270 I N 0.475 121.051 120.570 0.010 0.000 2.412 270 I HA 0.439 4.609 4.170 0.000 0.000 0.296 270 I C 0.956 177.075 176.117 0.004 0.000 0.987 270 I CA -0.456 60.845 61.300 0.002 0.000 1.180 270 I CB 1.765 39.775 38.000 0.016 0.000 1.340 270 I HN 0.373 nan 8.210 nan 0.000 0.455 271 A N 4.080 126.898 122.820 -0.004 0.000 2.340 271 A HA 0.306 4.626 4.320 0.000 0.000 0.213 271 A C 0.591 178.175 177.584 0.001 0.000 1.299 271 A CA 0.043 52.080 52.037 -0.000 0.000 0.994 271 A CB 0.306 19.304 19.000 -0.004 0.000 1.132 271 A HN 0.715 nan 8.150 nan 0.000 0.519 272 E N 1.769 121.970 120.200 0.001 0.000 3.037 272 E HA 0.279 4.629 4.350 0.000 0.000 0.220 272 E C -2.570 174.039 176.600 0.015 0.000 1.142 272 E CA -1.611 54.792 56.400 0.005 0.000 0.888 272 E CB 1.538 31.237 29.700 -0.002 0.000 1.329 272 E HN 0.463 nan 8.360 nan 0.000 0.409 273 P HA 0.128 nan 4.420 nan 0.000 0.279 273 P C -0.639 176.669 177.300 0.014 0.000 1.276 273 P CA -0.722 62.385 63.100 0.012 0.000 0.801 273 P CB 0.935 32.643 31.700 0.012 0.000 1.127 274 K N 1.617 122.026 120.400 0.015 0.000 2.383 274 K HA 0.188 4.508 4.320 0.000 0.000 0.286 274 K C -1.872 174.743 176.600 0.026 0.000 1.051 274 K CA -1.323 54.976 56.287 0.020 0.000 0.974 274 K CB -0.172 32.340 32.500 0.020 0.000 0.968 274 K HN 0.297 nan 8.250 nan 0.000 0.475 275 P HA 0.070 nan 4.420 nan 0.000 0.274 275 P C -0.945 176.394 177.300 0.065 0.000 1.231 275 P CA -0.465 62.662 63.100 0.046 0.000 0.790 275 P CB 1.032 32.764 31.700 0.053 0.000 0.951 276 A N 2.370 125.240 122.820 0.082 0.000 2.407 276 A HA 0.392 4.712 4.320 0.000 0.000 0.248 276 A C 0.844 178.482 177.584 0.091 0.000 1.082 276 A CA -0.200 51.884 52.037 0.079 0.000 0.785 276 A CB -0.480 18.563 19.000 0.072 0.000 1.020 276 A HN 0.649 nan 8.150 nan 0.000 0.489 277 S N 0.587 116.318 115.700 0.052 0.000 2.584 277 S HA 0.437 4.907 4.470 0.000 0.000 0.270 277 S C -0.102 174.492 174.600 -0.011 0.000 1.346 277 S CA -0.550 57.668 58.200 0.030 0.000 1.018 277 S CB 0.771 63.989 63.200 0.030 0.000 0.899 277 S HN 0.797 nan 8.310 nan 0.000 0.542 278 V N 1.676 121.555 119.914 -0.059 0.000 2.459 278 V HA 0.674 4.794 4.120 0.000 0.000 0.295 278 V C 0.542 176.652 176.094 0.027 0.000 1.029 278 V CA -0.686 61.557 62.300 -0.095 0.000 0.874 278 V CB 1.021 32.654 31.823 -0.316 0.000 0.985 278 V HN 1.178 nan 8.190 nan 0.000 0.438 279 A N 4.847 127.702 122.820 0.057 0.000 2.363 279 A HA 0.669 4.989 4.320 0.000 0.000 0.270 279 A C -0.290 177.389 177.584 0.159 0.000 1.121 279 A CA -0.299 51.792 52.037 0.090 0.000 0.800 279 A CB 0.608 19.646 19.000 0.064 0.000 1.052 279 A HN 0.685 nan 8.150 nan 0.000 0.493 280 V N 3.760 123.757 119.914 0.137 0.000 2.439 280 V HA 0.482 4.602 4.120 0.000 0.000 0.282 280 V C 0.304 176.431 176.094 0.056 0.000 1.039 280 V CA -0.249 62.106 62.300 0.091 0.000 0.913 280 V CB 0.944 32.793 31.823 0.043 0.000 0.983 280 V HN 0.887 nan 8.190 nan 0.000 0.460 281 V N 3.199 123.140 119.914 0.046 0.000 2.960 281 V HA 0.761 4.881 4.120 0.000 0.000 0.315 281 V C -0.308 175.822 176.094 0.061 0.000 1.087 281 V CA -0.992 61.344 62.300 0.060 0.000 0.982 281 V CB 1.940 33.807 31.823 0.074 0.000 1.039 281 V HN 0.571 nan 8.190 nan 0.000 0.437 282 V N 2.325 122.305 119.914 0.109 0.000 2.465 282 V HA 0.884 5.004 4.120 0.000 0.000 0.279 282 V C 0.397 176.625 176.094 0.223 0.000 1.045 282 V CA 0.582 62.983 62.300 0.168 0.000 0.938 282 V CB 0.806 32.751 31.823 0.203 0.000 0.986 282 V HN 1.685 nan 8.190 nan 0.000 0.467 283 A N 6.431 129.344 122.820 0.155 0.000 2.423 283 A HA 1.036 5.356 4.320 0.000 0.000 0.304 283 A C -1.228 176.383 177.584 0.044 0.000 1.104 283 A CA -0.492 51.563 52.037 0.030 0.000 0.757 283 A CB 1.475 20.479 19.000 0.008 0.000 1.313 283 A HN 1.648 nan 8.150 nan 0.000 0.423 284 W N -0.088 121.037 121.300 -0.292 0.000 3.005 284 W HA 0.619 5.279 4.660 -0.000 0.000 0.343 284 W C -1.050 175.305 176.519 -0.273 0.000 1.243 284 W CA -0.629 56.518 57.345 -0.330 0.000 1.186 284 W CB 0.659 30.026 29.460 -0.155 0.000 1.453 284 W HN 0.818 nan 8.180 nan 0.000 0.575 285 H N 2.768 121.771 119.070 -0.113 0.000 2.548 285 H HA 0.089 4.645 4.556 0.000 0.000 0.331 285 H C 1.286 176.636 175.328 0.037 0.000 1.093 285 H CA 0.910 56.908 56.048 -0.083 0.000 1.367 285 H CB 2.022 31.767 29.762 -0.028 0.000 1.455 285 H HN 0.828 nan 8.280 nan 0.000 0.519 286 Q N 2.580 122.421 119.800 0.068 0.000 2.437 286 Q HA -0.097 4.243 4.340 0.000 0.000 0.210 286 Q C 0.228 176.382 176.000 0.257 0.000 0.972 286 Q CA 1.183 57.061 55.803 0.125 0.000 0.903 286 Q CB 0.306 29.039 28.738 -0.008 0.000 0.967 286 Q HN 0.385 nan 8.270 nan 0.000 0.486 287 E N 0.720 121.189 120.200 0.448 0.000 2.474 287 E HA 0.284 4.634 4.350 0.000 0.000 0.194 287 E C -0.159 176.508 176.600 0.112 0.000 1.041 287 E CA 0.324 56.859 56.400 0.226 0.000 0.874 287 E CB 0.479 30.278 29.700 0.164 0.000 0.914 287 E HN 0.485 nan 8.360 nan 0.000 0.498 288 A N 0.204 123.121 122.820 0.162 0.000 2.407 288 A HA 0.349 4.669 4.320 0.000 0.000 0.248 288 A C 0.183 177.816 177.584 0.082 0.000 1.082 288 A CA 0.015 52.106 52.037 0.090 0.000 0.785 288 A CB 0.371 19.451 19.000 0.134 0.000 1.020 288 A HN 0.026 nan 8.150 nan 0.000 0.489 289 T N 3.484 118.054 114.554 0.026 0.000 2.770 289 T HA 0.392 4.742 4.350 0.000 0.000 0.297 289 T C -0.342 174.345 174.700 -0.022 0.000 0.997 289 T CA -0.250 61.856 62.100 0.010 0.000 0.949 289 T CB 0.075 68.942 68.868 -0.000 0.000 0.941 289 T HN 0.361 nan 8.240 nan 0.000 0.457 290 L N 4.322 125.519 121.223 -0.044 0.000 2.367 290 L HA 0.328 4.668 4.340 0.000 0.000 0.275 290 L C 1.198 178.013 176.870 -0.091 0.000 1.129 290 L CA -0.020 54.758 54.840 -0.105 0.000 0.839 290 L CB 0.562 42.501 42.059 -0.200 0.000 1.133 290 L HN 0.785 nan 8.230 nan 0.000 0.453 291 S N 4.306 119.950 115.700 -0.093 0.000 2.589 291 S HA 0.218 4.688 4.470 0.000 0.000 0.265 291 S C 1.393 175.939 174.600 -0.090 0.000 1.342 291 S CA -0.371 57.781 58.200 -0.080 0.000 1.005 291 S CB 0.711 63.865 63.200 -0.076 0.000 0.909 291 S HN 0.602 nan 8.310 nan 0.000 0.555 292 R N 0.093 120.548 120.500 -0.076 0.000 2.103 292 R HA -0.108 4.232 4.340 0.000 0.000 0.242 292 R C 2.080 178.321 176.300 -0.099 0.000 1.142 292 R CA 1.823 57.874 56.100 -0.082 0.000 0.960 292 R CB -1.054 29.204 30.300 -0.070 0.000 0.858 292 R HN 0.649 nan 8.270 nan 0.000 0.439 293 V N 0.334 120.196 119.914 -0.086 0.000 2.427 293 V HA -0.200 3.920 4.120 0.000 0.000 0.248 293 V C 2.392 178.470 176.094 -0.027 0.000 1.051 293 V CA 1.871 64.135 62.300 -0.060 0.000 1.048 293 V CB -0.612 31.198 31.823 -0.022 0.000 0.666 293 V HN 0.399 nan 8.190 nan 0.000 0.456 294 A N -0.108 122.660 122.820 -0.085 0.000 1.929 294 A HA -0.138 4.182 4.320 0.000 0.000 0.216 294 A C 2.366 179.874 177.584 -0.126 0.000 1.176 294 A CA 1.344 53.309 52.037 -0.121 0.000 0.628 294 A CB -0.408 18.485 19.000 -0.179 0.000 0.816 294 A HN 0.461 nan 8.150 nan 0.000 0.444 295 R N -0.230 120.177 120.500 -0.156 0.000 2.083 295 R HA -0.136 4.204 4.340 0.000 0.000 0.237 295 R C 2.484 178.732 176.300 -0.087 0.000 1.137 295 R CA 1.464 57.464 56.100 -0.167 0.000 0.951 295 R CB -0.539 29.679 30.300 -0.138 0.000 0.851 295 R HN 0.501 nan 8.270 nan 0.000 0.434 296 A N 0.589 123.372 122.820 -0.062 0.000 1.917 296 A HA -0.240 4.080 4.320 0.000 0.000 0.219 296 A C 2.024 179.705 177.584 0.163 0.000 1.182 296 A CA 1.513 53.530 52.037 -0.033 0.000 0.633 296 A CB -0.765 18.025 19.000 -0.350 0.000 0.819 296 A HN 0.409 nan 8.150 nan 0.000 0.448 297 F N 0.453 120.379 119.950 -0.040 0.000 2.075 297 F HA -0.169 4.358 4.527 0.000 0.000 0.297 297 F C 2.014 177.751 175.800 -0.105 0.000 1.113 297 F CA 1.905 59.746 58.000 -0.265 0.000 1.218 297 F CB -0.258 38.372 39.000 -0.616 0.000 0.984 297 F HN 0.191 nan 8.300 nan 0.000 0.472 298 I N 0.155 120.686 120.570 -0.065 0.000 2.142 298 I HA -0.319 3.851 4.170 0.000 0.000 0.240 298 I C 2.537 178.581 176.117 -0.122 0.000 1.078 298 I CA 1.607 62.815 61.300 -0.154 0.000 1.343 298 I CB -0.490 37.300 38.000 -0.349 0.000 1.046 298 I HN 0.060 nan 8.210 nan 0.000 0.405 299 R N -0.201 120.267 120.500 -0.053 0.000 2.096 299 R HA -0.177 4.163 4.340 0.000 0.000 0.235 299 R C 2.321 178.649 176.300 0.047 0.000 1.127 299 R CA 1.545 57.648 56.100 0.004 0.000 0.968 299 R CB -0.497 29.828 30.300 0.041 0.000 0.861 299 R HN 0.246 nan 8.270 nan 0.000 0.440 300 F N 1.244 121.175 119.950 -0.032 0.000 2.134 300 F HA -0.189 4.338 4.527 0.000 0.000 0.299 300 F C 2.053 177.793 175.800 -0.101 0.000 1.097 300 F CA 1.492 59.505 58.000 0.022 0.000 1.264 300 F CB -0.070 39.078 39.000 0.247 0.000 1.001 300 F HN -0.154 nan 8.300 nan 0.000 0.479 301 V N -2.367 117.420 119.914 -0.211 0.000 3.235 301 V HA -0.018 4.102 4.120 0.000 0.000 0.259 301 V C 1.790 177.758 176.094 -0.209 0.000 1.133 301 V CA 1.569 63.689 62.300 -0.300 0.000 1.128 301 V CB -1.356 30.205 31.823 -0.437 0.000 0.757 301 V HN 0.472 nan 8.190 nan 0.000 0.469 302 T N -1.835 112.628 114.554 -0.151 0.000 3.107 302 T HA 0.529 4.879 4.350 0.000 0.000 0.249 302 T C 0.989 175.636 174.700 -0.089 0.000 1.096 302 T CA 0.511 62.562 62.100 -0.082 0.000 1.012 302 T CB -0.097 68.759 68.868 -0.020 0.000 0.977 302 T HN 0.878 nan 8.240 nan 0.000 0.527 303 A N 0.000 122.735 122.820 -0.141 0.000 2.254 303 A HA 0.000 4.320 4.320 0.000 0.000 0.244 303 A CA 0.000 51.963 52.037 -0.124 0.000 0.836 303 A CB 0.000 18.903 19.000 -0.162 0.000 0.831 303 A HN 0.000 nan 8.150 nan 0.000 0.486