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_J 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 0.000 176.052 176.094 -0.070 0.000 1.182 99 V CA 0.000 62.247 62.300 -0.088 0.000 1.235 99 V CB 0.000 31.636 31.823 -0.312 0.000 1.184 100 A N 2.987 125.760 122.820 -0.079 0.000 2.566 100 A HA 1.063 5.383 4.320 0.000 0.000 0.290 100 A C -0.094 177.458 177.584 -0.054 0.000 1.071 100 A CA 0.286 52.288 52.037 -0.058 0.000 0.658 100 A CB 1.548 20.526 19.000 -0.037 0.000 1.285 100 A HN 2.706 nan 8.150 nan 0.000 0.427 101 G N -0.612 108.162 108.800 -0.043 0.000 2.462 101 G HA2 0.326 4.286 3.960 0.000 0.000 0.685 101 G HA3 0.326 4.286 3.960 0.000 0.000 0.685 101 G C -3.380 171.500 174.900 -0.033 0.000 1.295 101 G CA -0.224 44.853 45.100 -0.038 0.000 0.941 101 G HN 1.071 nan 8.290 nan 0.000 0.554 102 P HA 0.556 nan 4.420 nan 0.000 0.280 102 P C -0.480 176.788 177.300 -0.054 0.000 1.244 102 P CA -0.125 62.952 63.100 -0.039 0.000 0.784 102 P CB 1.509 33.185 31.700 -0.040 0.000 0.913 103 I N 1.785 122.319 120.570 -0.061 0.000 2.582 103 I HA 0.597 4.767 4.170 0.000 0.000 0.292 103 I C -1.263 174.770 176.117 -0.140 0.000 1.066 103 I CA -1.167 60.061 61.300 -0.119 0.000 1.053 103 I CB 2.145 40.052 38.000 -0.155 0.000 1.241 103 I HN 0.346 nan 8.210 nan 0.000 0.421 104 A N 7.465 130.187 122.820 -0.163 0.000 2.273 104 A HA 0.726 5.046 4.320 0.000 0.000 0.315 104 A C -1.339 176.125 177.584 -0.202 0.000 1.256 104 A CA -0.423 51.526 52.037 -0.147 0.000 0.851 104 A CB 1.160 20.091 19.000 -0.114 0.000 1.172 104 A HN 0.433 nan 8.150 nan 0.000 0.508 105 V N 2.542 122.344 119.914 -0.187 0.000 2.444 105 V HA 0.693 4.813 4.120 0.000 0.000 0.294 105 V C 0.747 176.759 176.094 -0.137 0.000 1.022 105 V CA -0.209 61.965 62.300 -0.210 0.000 0.850 105 V CB 1.658 33.294 31.823 -0.311 0.000 0.992 105 V HN 1.098 nan 8.190 nan 0.000 0.426 106 G N 2.310 111.017 108.800 -0.156 0.000 2.434 106 G HA2 0.707 4.668 3.960 0.000 0.000 0.330 106 G HA3 0.707 4.668 3.960 0.000 0.000 0.330 106 G C -0.467 174.353 174.900 -0.134 0.000 1.155 106 G CA -0.255 44.731 45.100 -0.190 0.000 0.917 106 G HN 1.228 nan 8.290 nan 0.000 0.493 107 C N -0.748 118.463 119.300 -0.148 0.000 3.318 107 C HA 0.753 5.213 4.460 0.000 0.000 0.322 107 C C -1.212 173.759 174.990 -0.032 0.000 1.398 107 C CA -1.664 57.285 59.018 -0.114 0.000 1.339 107 C CB 0.305 28.068 27.740 0.038 0.000 1.668 107 C HN 0.616 nan 8.230 nan 0.000 0.462 108 Y N 1.191 121.479 120.300 -0.021 0.000 2.336 108 Y HA 0.353 4.903 4.550 0.000 0.000 0.331 108 Y C -1.430 174.479 175.900 0.015 0.000 1.211 108 Y CA -1.766 56.335 58.100 0.001 0.000 1.346 108 Y CB -0.125 38.341 38.460 0.010 0.000 1.271 108 Y HN 0.497 nan 8.280 nan 0.000 0.538 109 P HA -0.250 nan 4.420 nan 0.000 0.217 109 P C 1.103 178.461 177.300 0.098 0.000 1.151 109 P CA 2.748 65.932 63.100 0.140 0.000 0.849 109 P CB 0.184 31.958 31.700 0.123 0.000 0.787 110 A N -1.208 121.684 122.820 0.120 0.000 2.015 110 A HA -0.115 4.205 4.320 0.000 0.000 0.219 110 A C 2.064 179.573 177.584 -0.126 0.000 1.163 110 A CA 1.245 53.270 52.037 -0.020 0.000 0.646 110 A CB -1.396 17.756 19.000 0.254 0.000 0.806 110 A HN 0.165 nan 8.150 nan 0.000 0.448 111 L N -1.328 119.873 121.223 -0.036 0.000 2.375 111 L HA 0.071 4.411 4.340 0.000 0.000 0.215 111 L C 2.655 179.521 176.870 -0.007 0.000 1.108 111 L CA 0.482 55.277 54.840 -0.074 0.000 0.830 111 L CB -0.461 41.509 42.059 -0.148 0.000 0.959 111 L HN 0.455 nan 8.230 nan 0.000 0.457 112 G N 1.720 110.554 108.800 0.057 0.000 2.446 112 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 112 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 112 G C -0.801 174.121 174.900 0.037 0.000 1.168 112 G CA 0.812 45.995 45.100 0.138 0.000 0.771 112 G HN 0.324 nan 8.290 nan 0.000 0.551 113 P HA 0.117 nan 4.420 nan 0.000 0.257 113 P C 1.478 178.754 177.300 -0.040 0.000 1.241 113 P CA 1.357 64.446 63.100 -0.020 0.000 0.816 113 P CB 0.643 32.340 31.700 -0.005 0.000 1.150 114 T N -3.351 111.165 114.554 -0.063 0.000 3.004 114 T HA 0.174 4.524 4.350 0.000 0.000 0.243 114 T C 1.626 176.312 174.700 -0.023 0.000 1.020 114 T CA 0.548 62.614 62.100 -0.058 0.000 1.145 114 T CB -0.577 68.230 68.868 -0.102 0.000 0.876 114 T HN -0.107 nan 8.240 nan 0.000 0.449 115 I N -0.008 120.552 120.570 -0.018 0.000 3.443 115 I HA 0.290 4.460 4.170 0.000 0.000 0.277 115 I C 2.067 178.198 176.117 0.023 0.000 1.169 115 I CA 0.069 61.370 61.300 0.002 0.000 1.419 115 I CB 0.045 38.038 38.000 -0.010 0.000 1.331 115 I HN 0.055 nan 8.210 nan 0.000 0.458 116 L N 1.369 122.605 121.223 0.022 0.000 2.042 116 L HA -0.129 4.211 4.340 0.000 0.000 0.210 116 L C -0.160 176.708 176.870 -0.003 0.000 1.076 116 L CA 2.451 57.306 54.840 0.025 0.000 0.749 116 L CB -2.502 39.558 42.059 0.002 0.000 0.893 116 L HN 0.180 nan 8.230 nan 0.000 0.432 117 P HA -0.090 nan 4.420 nan 0.000 0.214 117 P C 1.306 178.651 177.300 0.075 0.000 1.162 117 P CA 0.743 63.830 63.100 -0.021 0.000 0.879 117 P CB 0.037 31.718 31.700 -0.031 0.000 0.786 121 Y N 1.538 121.892 120.300 0.090 0.000 2.114 121 Y HA -0.102 4.448 4.550 0.000 0.000 0.284 121 Y C 2.279 178.224 175.900 0.075 0.000 1.143 121 Y CA 2.663 60.799 58.100 0.060 0.000 1.135 121 Y CB -0.123 38.360 38.460 0.039 0.000 0.980 121 Y HN 0.149 nan 8.280 nan 0.000 0.499 122 A N -0.584 122.348 122.820 0.188 0.000 1.969 122 A HA -0.152 4.168 4.320 0.000 0.000 0.218 122 A C 2.133 179.650 177.584 -0.112 0.000 1.169 122 A CA 1.318 53.466 52.037 0.185 0.000 0.635 122 A CB -1.391 17.907 19.000 0.498 0.000 0.810 122 A HN 0.642 nan 8.150 nan 0.000 0.445 123 F N 1.993 121.750 119.950 -0.321 0.000 2.084 123 F HA -0.168 4.359 4.527 0.000 0.000 0.296 123 F C 2.712 178.305 175.800 -0.344 0.000 1.111 123 F CA 2.437 60.043 58.000 -0.658 0.000 1.224 123 F CB -0.722 38.143 39.000 -0.224 0.000 0.991 123 F HN 0.309 nan 8.300 nan 0.000 0.471 124 T N -1.094 113.279 114.554 -0.301 0.000 2.881 124 T HA -0.094 4.256 4.350 0.000 0.000 0.270 124 T C 2.090 176.552 174.700 -0.397 0.000 1.068 124 T CA 0.964 62.860 62.100 -0.339 0.000 1.131 124 T CB -1.097 67.663 68.868 -0.180 0.000 0.871 124 T HN 0.306 nan 8.240 nan 0.000 0.479 125 A N 1.727 124.262 122.820 -0.475 0.000 1.873 125 A HA -0.012 4.308 4.320 0.000 0.000 0.215 125 A C 2.336 179.687 177.584 -0.388 0.000 1.186 125 A CA 1.719 53.496 52.037 -0.434 0.000 0.616 125 A CB -0.768 17.935 19.000 -0.495 0.000 0.823 125 A HN 0.493 nan 8.150 nan 0.000 0.442 126 E N -1.087 118.813 120.200 -0.500 0.000 2.106 126 E HA -0.113 4.237 4.350 0.000 0.000 0.192 126 E C -0.503 175.538 176.600 -0.932 0.000 0.984 126 E CA 0.984 56.976 56.400 -0.680 0.000 0.806 126 E CB -0.184 29.042 29.700 -0.791 0.000 0.750 126 E HN 0.620 nan 8.360 nan 0.000 0.458 127 Y N -0.126 119.856 120.300 -0.529 0.000 2.748 127 Y HA 0.290 4.840 4.550 0.000 0.000 0.359 127 Y C -1.902 173.754 175.900 -0.406 0.000 1.030 127 Y CA -2.290 55.515 58.100 -0.492 0.000 1.169 127 Y CB 1.630 39.639 38.460 -0.751 0.000 1.127 127 Y HN 0.075 nan 8.280 nan 0.000 0.644 128 P HA -0.064 nan 4.420 nan 0.000 0.242 128 P C 0.991 178.230 177.300 -0.101 0.000 1.197 128 P CA 0.789 63.797 63.100 -0.152 0.000 0.765 128 P CB 0.615 32.234 31.700 -0.135 0.000 0.936 129 R N -0.081 120.373 120.500 -0.077 0.000 2.280 129 R HA 0.278 4.618 4.340 0.000 0.000 0.195 129 R C 1.133 177.395 176.300 -0.064 0.000 0.935 129 R CA -0.462 55.604 56.100 -0.057 0.000 1.033 129 R CB -1.050 29.228 30.300 -0.037 0.000 0.964 129 R HN 0.109 nan 8.270 nan 0.000 0.489 130 A N 0.982 123.743 122.820 -0.097 0.000 2.477 130 A HA 0.241 4.561 4.320 0.000 0.000 0.246 130 A C 0.044 177.605 177.584 -0.038 0.000 1.078 130 A CA 0.130 52.121 52.037 -0.077 0.000 0.770 130 A CB 0.311 19.226 19.000 -0.142 0.000 1.011 130 A HN 0.104 nan 8.150 nan 0.000 0.494 131 S N 2.145 117.839 115.700 -0.010 0.000 2.601 131 S HA 0.413 4.883 4.470 0.000 0.000 0.312 131 S C -0.614 173.993 174.600 0.011 0.000 1.107 131 S CA -0.467 57.731 58.200 -0.003 0.000 1.129 131 S CB 0.475 63.666 63.200 -0.013 0.000 0.982 131 S HN 1.618 nan 8.310 nan 0.000 0.469 132 V N 5.027 124.960 119.914 0.031 0.000 2.406 132 V HA 0.542 4.662 4.120 0.000 0.000 0.272 132 V C -0.046 176.070 176.094 0.037 0.000 1.043 132 V CA -0.424 61.892 62.300 0.027 0.000 0.915 132 V CB 1.184 33.039 31.823 0.054 0.000 0.988 132 V HN 0.936 nan 8.190 nan 0.000 0.466 133 E N 6.363 126.570 120.200 0.011 0.000 2.081 133 E HA 0.290 4.640 4.350 0.000 0.000 0.281 133 E C -1.323 175.311 176.600 0.056 0.000 0.986 133 E CA -0.649 55.768 56.400 0.027 0.000 0.796 133 E CB 0.930 30.619 29.700 -0.018 0.000 1.085 133 E HN 0.766 nan 8.360 nan 0.000 0.398 134 F N 4.725 124.644 119.950 -0.051 0.000 2.421 134 F HA 0.489 5.016 4.527 0.000 0.000 0.337 134 F C -0.600 175.180 175.800 -0.034 0.000 1.105 134 F CA -0.695 57.275 58.000 -0.050 0.000 1.049 134 F CB 0.813 39.800 39.000 -0.022 0.000 1.139 134 F HN 0.345 nan 8.300 nan 0.000 0.479 135 R N 5.150 125.106 120.500 -0.907 0.000 2.502 135 R HA 0.181 4.521 4.340 0.000 0.000 0.298 135 R C -1.425 174.360 176.300 -0.859 0.000 1.018 135 R CA -0.821 54.852 56.100 -0.711 0.000 0.899 135 R CB 2.048 32.155 30.300 -0.323 0.000 1.181 135 R HN 0.696 nan 8.270 nan 0.000 0.444 136 E N 2.387 122.124 120.200 -0.772 0.000 2.174 136 E HA 0.172 4.522 4.350 0.000 0.000 0.282 136 E C -1.073 175.438 176.600 -0.147 0.000 0.992 136 E CA -0.286 55.888 56.400 -0.376 0.000 0.803 136 E CB 1.017 30.622 29.700 -0.159 0.000 1.090 136 E HN 0.365 nan 8.360 nan 0.000 0.396 137 D N 1.609 121.989 120.400 -0.033 0.000 2.599 137 D HA 0.162 4.802 4.640 0.000 0.000 0.252 137 D C -0.775 175.599 176.300 0.125 0.000 1.232 137 D CA -0.337 53.680 54.000 0.027 0.000 0.819 137 D CB 1.859 42.660 40.800 0.001 0.000 1.401 137 D HN 0.502 nan 8.370 nan 0.000 0.429 138 T N -1.253 113.352 114.554 0.085 0.000 2.766 138 T HA 0.101 4.451 4.350 0.000 0.000 0.295 138 T C 1.333 176.091 174.700 0.096 0.000 1.024 138 T CA -0.178 61.958 62.100 0.059 0.000 1.018 138 T CB 1.016 69.891 68.868 0.011 0.000 1.002 138 T HN 0.452 nan 8.240 nan 0.000 0.532 139 Q N 0.557 120.335 119.800 -0.035 0.000 1.998 139 Q HA -0.261 4.079 4.340 0.000 0.000 0.209 139 Q C 1.908 177.992 176.000 0.140 0.000 1.002 139 Q CA 2.146 57.955 55.803 0.011 0.000 0.858 139 Q CB -0.216 28.437 28.738 -0.142 0.000 0.932 139 Q HN 0.680 nan 8.270 nan 0.000 0.416 140 N N -0.233 118.509 118.700 0.069 0.000 2.354 140 N HA -0.051 4.689 4.740 0.000 0.000 0.179 140 N C 1.661 177.232 175.510 0.102 0.000 1.021 140 N CA 0.796 53.894 53.050 0.081 0.000 0.887 140 N CB -0.093 38.416 38.487 0.037 0.000 0.974 140 N HN 0.226 nan 8.380 nan 0.000 0.437 141 R N 0.150 120.703 120.500 0.088 0.000 2.075 141 R HA 0.025 4.365 4.340 0.000 0.000 0.232 141 R C 1.921 178.280 176.300 0.098 0.000 1.126 141 R CA 0.552 56.697 56.100 0.075 0.000 0.963 141 R CB -0.315 30.014 30.300 0.047 0.000 0.858 141 R HN 0.060 nan 8.270 nan 0.000 0.435 142 L N 1.125 122.436 121.223 0.148 0.000 2.046 142 L HA -0.157 4.183 4.340 0.000 0.000 0.208 142 L C 2.509 179.509 176.870 0.218 0.000 1.077 142 L CA 1.661 56.597 54.840 0.159 0.000 0.747 142 L CB -0.408 41.788 42.059 0.229 0.000 0.896 142 L HN 0.048 nan 8.230 nan 0.000 0.432 143 R N -1.383 119.326 120.500 0.348 0.000 2.096 143 R HA -0.196 4.144 4.340 0.000 0.000 0.240 143 R C 2.073 178.553 176.300 0.301 0.000 1.139 143 R CA 2.235 58.630 56.100 0.493 0.000 0.952 143 R CB -0.554 29.985 30.300 0.398 0.000 0.854 143 R HN 0.333 nan 8.270 nan 0.000 0.436 144 T N 0.898 115.557 114.554 0.174 0.000 2.652 144 T HA -0.196 4.154 4.350 0.000 0.000 0.267 144 T C 1.808 176.545 174.700 0.061 0.000 1.039 144 T CA 1.833 63.993 62.100 0.101 0.000 1.153 144 T CB -0.226 68.681 68.868 0.065 0.000 0.863 144 T HN 0.441 nan 8.240 nan 0.000 0.428 145 Q N 0.103 119.930 119.800 0.045 0.000 2.061 145 Q HA -0.083 4.257 4.340 0.000 0.000 0.204 145 Q C 2.350 178.332 176.000 -0.029 0.000 0.984 145 Q CA 1.279 57.081 55.803 -0.002 0.000 0.846 145 Q CB -0.342 28.385 28.738 -0.018 0.000 0.902 145 Q HN 0.322 nan 8.270 nan 0.000 0.421 146 L N 0.994 122.197 121.223 -0.035 0.000 2.072 146 L HA -0.142 4.198 4.340 0.000 0.000 0.205 146 L C 1.679 178.492 176.870 -0.096 0.000 1.079 146 L CA 1.777 56.541 54.840 -0.127 0.000 0.752 146 L CB -0.112 41.759 42.059 -0.313 0.000 0.906 146 L HN 0.128 nan 8.230 nan 0.000 0.436 147 E N -0.903 119.293 120.200 -0.006 0.000 2.274 147 E HA -0.057 4.293 4.350 0.000 0.000 0.194 147 E C 1.961 178.498 176.600 -0.104 0.000 0.996 147 E CA 0.680 57.046 56.400 -0.057 0.000 0.840 147 E CB -0.326 29.395 29.700 0.035 0.000 0.772 147 E HN 0.646 nan 8.360 nan 0.000 0.491 148 G N 0.535 109.304 108.800 -0.051 0.000 2.650 148 G HA2 0.046 4.006 3.960 0.000 0.000 0.214 148 G HA3 0.046 4.006 3.960 0.000 0.000 0.214 148 G C 1.163 176.029 174.900 -0.056 0.000 1.136 148 G CA 0.254 45.324 45.100 -0.051 0.000 0.789 148 G HN 0.385 nan 8.290 nan 0.000 0.536 149 G N 0.128 108.891 108.800 -0.062 0.000 2.147 149 G HA2 -0.254 3.706 3.960 0.000 0.000 0.244 149 G HA3 -0.254 3.706 3.960 0.000 0.000 0.244 149 G C 0.735 175.599 174.900 -0.060 0.000 1.005 149 G CA 0.615 45.678 45.100 -0.061 0.000 0.713 149 G HN 0.540 nan 8.290 nan 0.000 0.515 150 E N -0.872 119.294 120.200 -0.058 0.000 2.358 150 E HA 0.242 4.592 4.350 0.000 0.000 0.195 150 E C 1.031 177.584 176.600 -0.077 0.000 1.010 150 E CA 0.427 56.791 56.400 -0.059 0.000 0.856 150 E CB 0.262 29.933 29.700 -0.048 0.000 0.795 150 E HN 0.586 nan 8.360 nan 0.000 0.504 151 L N -0.022 121.147 121.223 -0.090 0.000 2.370 151 L HA 0.230 4.570 4.340 0.000 0.000 0.266 151 L C -0.065 176.731 176.870 -0.123 0.000 1.002 151 L CA -0.633 54.138 54.840 -0.116 0.000 0.818 151 L CB 2.064 44.045 42.059 -0.129 0.000 1.325 151 L HN -0.174 nan 8.230 nan 0.000 0.418 152 D N 0.431 120.742 120.400 -0.148 0.000 2.120 152 D HA -0.011 4.629 4.640 0.000 0.000 0.202 152 D C 0.201 176.408 176.300 -0.155 0.000 0.972 152 D CA 1.296 55.197 54.000 -0.166 0.000 0.837 152 D CB 0.369 41.046 40.800 -0.205 0.000 0.989 152 D HN 0.278 nan 8.370 nan 0.000 0.469 153 V N -3.409 116.410 119.914 -0.158 0.000 3.147 153 V HA 0.879 4.999 4.120 0.000 0.000 0.306 153 V C -1.565 174.464 176.094 -0.109 0.000 1.209 153 V CA -1.436 60.818 62.300 -0.078 0.000 1.023 153 V CB 1.975 33.783 31.823 -0.025 0.000 1.059 153 V HN -0.016 nan 8.190 nan 0.000 0.435 154 A N 3.443 126.212 122.820 -0.085 0.000 2.356 154 A HA 0.866 5.186 4.320 0.000 0.000 0.310 154 A C -0.789 176.753 177.584 -0.070 0.000 1.075 154 A CA -0.682 51.284 52.037 -0.119 0.000 0.746 154 A CB 1.219 20.101 19.000 -0.196 0.000 1.221 154 A HN 0.873 nan 8.150 nan 0.000 0.443 155 I N 3.610 124.136 120.570 -0.074 0.000 2.337 155 I HA 0.416 4.586 4.170 0.000 0.000 0.291 155 I C 0.263 176.206 176.117 -0.291 0.000 1.046 155 I CA -0.033 61.213 61.300 -0.090 0.000 1.324 155 I CB -0.016 37.975 38.000 -0.015 0.000 1.409 155 I HN 0.527 nan 8.210 nan 0.000 0.494 156 V N 4.375 124.112 119.914 -0.295 0.000 3.188 156 V HA 0.548 4.668 4.120 0.000 0.000 0.305 156 V C -0.981 174.995 176.094 -0.197 0.000 1.232 156 V CA -1.105 60.902 62.300 -0.488 0.000 1.043 156 V CB 1.866 33.468 31.823 -0.367 0.000 1.068 156 V HN 0.412 nan 8.190 nan 0.000 0.439 157 Y N 0.393 120.773 120.300 0.132 0.000 2.336 157 Y HA 0.427 4.977 4.550 0.000 0.000 0.331 157 Y C 0.846 176.806 175.900 0.099 0.000 1.211 157 Y CA 0.110 58.285 58.100 0.126 0.000 1.346 157 Y CB 0.512 39.063 38.460 0.152 0.000 1.271 157 Y HN 0.866 nan 8.280 nan 0.000 0.538 158 D N 3.642 124.172 120.400 0.217 0.000 2.608 158 D HA 0.242 4.882 4.640 0.000 0.000 0.224 158 D C -1.327 175.028 176.300 0.092 0.000 1.123 158 D CA 0.344 54.417 54.000 0.121 0.000 1.030 158 D CB -0.879 39.964 40.800 0.072 0.000 1.093 158 D HN 0.429 nan 8.370 nan 0.000 0.497 159 L N 2.106 123.396 121.223 0.112 0.000 2.505 159 L HA 0.229 4.569 4.340 0.000 0.000 0.266 159 L C -0.115 176.775 176.870 0.034 0.000 0.954 159 L CA -0.888 53.989 54.840 0.062 0.000 0.852 159 L CB 2.163 44.255 42.059 0.056 0.000 1.282 159 L HN -0.012 nan 8.230 nan 0.000 0.403 160 D N 1.969 122.361 120.400 -0.013 0.000 2.811 160 D HA -0.183 4.457 4.640 0.000 0.000 0.231 160 D C -0.183 176.039 176.300 -0.129 0.000 1.157 160 D CA 1.019 54.983 54.000 -0.058 0.000 0.716 160 D CB -0.651 40.121 40.800 -0.047 0.000 1.077 160 D HN 0.295 nan 8.370 nan 0.000 0.428 161 L N 0.468 121.601 121.223 -0.150 0.000 2.349 161 L HA 0.133 4.473 4.340 0.000 0.000 0.275 161 L C 1.351 177.979 176.870 -0.403 0.000 1.115 161 L CA -0.148 54.489 54.840 -0.338 0.000 0.820 161 L CB 1.285 43.213 42.059 -0.218 0.000 1.135 161 L HN -0.016 nan 8.230 nan 0.000 0.445 162 S N 4.041 119.324 115.700 -0.694 0.000 2.599 162 S HA 0.008 4.478 4.470 0.000 0.000 0.303 162 S C -1.382 173.028 174.600 -0.316 0.000 1.267 162 S CA -0.843 57.034 58.200 -0.538 0.000 1.055 162 S CB 0.509 63.239 63.200 -0.783 0.000 0.790 162 S HN 0.459 nan 8.310 nan 0.000 0.500 163 P HA 0.100 nan 4.420 nan 0.000 0.245 163 P C 0.242 177.495 177.300 -0.079 0.000 1.212 163 P CA 0.558 63.594 63.100 -0.106 0.000 0.774 163 P CB 0.045 31.701 31.700 -0.074 0.000 0.999 164 E N -1.743 118.413 120.200 -0.074 0.000 2.479 164 E HA 0.008 4.358 4.350 0.000 0.000 0.193 164 E C -0.247 176.320 176.600 -0.055 0.000 1.049 164 E CA -0.146 56.213 56.400 -0.069 0.000 0.870 164 E CB 0.077 29.768 29.700 -0.015 0.000 0.944 164 E HN 0.230 nan 8.360 nan 0.000 0.492 165 W N 1.796 122.928 121.300 -0.281 0.000 2.365 165 W HA 0.281 4.941 4.660 0.000 0.000 0.316 165 W C 0.443 176.718 176.519 -0.407 0.000 1.164 165 W CA -1.182 55.965 57.345 -0.330 0.000 1.204 165 W CB 0.581 29.917 29.460 -0.207 0.000 1.213 165 W HN -0.065 nan 8.180 nan 0.000 0.539 166 Q N 2.052 121.579 119.800 -0.456 0.000 2.235 166 Q HA 0.596 4.936 4.340 0.000 0.000 0.250 166 Q C -0.133 175.263 176.000 -1.005 0.000 0.909 166 Q CA -0.149 55.222 55.803 -0.721 0.000 0.910 166 Q CB 1.343 29.552 28.738 -0.880 0.000 1.223 166 Q HN 0.498 nan 8.270 nan 0.000 0.432 167 T N -0.114 114.054 114.554 -0.643 0.000 2.903 167 T HA 0.595 4.945 4.350 0.000 0.000 0.299 167 T C -1.311 173.255 174.700 -0.224 0.000 1.093 167 T CA -0.791 61.056 62.100 -0.423 0.000 1.002 167 T CB 1.509 70.288 68.868 -0.149 0.000 1.127 167 T HN 0.616 nan 8.240 nan 0.000 0.488 168 V N 2.768 122.653 119.914 -0.049 0.000 2.444 168 V HA 0.714 4.834 4.120 0.000 0.000 0.294 168 V C -2.803 173.314 176.094 0.038 0.000 1.022 168 V CA -2.602 59.726 62.300 0.047 0.000 0.850 168 V CB 1.832 33.741 31.823 0.143 0.000 0.992 168 V HN 0.902 nan 8.190 nan 0.000 0.426 169 P HA 0.269 nan 4.420 nan 0.000 0.271 169 P C -0.943 176.368 177.300 0.018 0.000 1.216 169 P CA -0.114 62.998 63.100 0.021 0.000 0.771 169 P CB 1.556 33.266 31.700 0.017 0.000 0.864 173 R N 1.158 121.700 120.500 0.070 0.000 2.532 173 R HA 0.464 4.804 4.340 0.000 0.000 0.297 173 R C -0.635 175.696 176.300 0.051 0.000 0.984 173 R CA -0.655 55.489 56.100 0.074 0.000 0.884 173 R CB 1.978 32.349 30.300 0.118 0.000 1.182 173 R HN 0.936 nan 8.270 nan 0.000 0.442 174 E N 4.860 125.094 120.200 0.058 0.000 2.257 174 E HA 0.210 4.560 4.350 0.000 0.000 0.278 174 E C -1.820 174.823 176.600 0.073 0.000 1.049 174 E CA -1.537 54.899 56.400 0.060 0.000 0.876 174 E CB 0.809 30.542 29.700 0.054 0.000 1.035 174 E HN 0.180 nan 8.360 nan 0.000 0.419 178 V N 5.983 125.953 119.914 0.093 0.000 2.540 178 V HA 0.860 4.980 4.120 0.000 0.000 0.302 178 V C -1.106 175.011 176.094 0.038 0.000 1.035 178 V CA -0.234 62.095 62.300 0.048 0.000 0.873 178 V CB 1.631 33.473 31.823 0.031 0.000 0.992 178 V HN 0.734 nan 8.190 nan 0.000 0.428 179 L N 5.550 126.766 121.223 -0.011 0.000 2.333 179 L HA 0.840 5.180 4.340 0.000 0.000 0.263 179 L C 0.927 177.810 176.870 0.021 0.000 1.014 179 L CA -0.514 54.292 54.840 -0.057 0.000 0.820 179 L CB 2.006 43.957 42.059 -0.179 0.000 1.352 179 L HN 0.805 nan 8.230 nan 0.000 0.421 180 G N -0.231 108.614 108.800 0.075 0.000 2.599 180 G HA2 0.391 4.351 3.960 0.000 0.000 0.264 180 G HA3 0.391 4.351 3.960 0.000 0.000 0.264 180 G C 0.828 175.776 174.900 0.080 0.000 1.200 180 G CA 0.189 45.337 45.100 0.080 0.000 0.896 180 G HN 0.835 nan 8.290 nan 0.000 0.536 181 A N -0.389 122.466 122.820 0.058 0.000 2.015 181 A HA 0.040 4.360 4.320 0.000 0.000 0.219 181 A C 1.923 179.538 177.584 0.051 0.000 1.163 181 A CA 1.783 53.848 52.037 0.047 0.000 0.646 181 A CB -0.134 18.887 19.000 0.035 0.000 0.806 181 A HN 0.579 nan 8.150 nan 0.000 0.448 182 E N -1.263 118.970 120.200 0.056 0.000 2.463 182 E HA 0.131 4.481 4.350 0.000 0.000 0.193 182 E C 0.146 176.767 176.600 0.036 0.000 1.041 182 E CA -0.282 56.140 56.400 0.036 0.000 0.879 182 E CB -0.262 29.449 29.700 0.019 0.000 0.997 182 E HN 0.747 nan 8.360 nan 0.000 0.478 183 H N -0.158 118.896 119.070 -0.026 0.000 2.972 183 H HA -0.014 4.542 4.556 0.000 0.000 0.343 183 H C -1.530 173.743 175.328 -0.092 0.000 1.054 183 H CA -0.975 55.035 56.048 -0.062 0.000 1.412 183 H CB 1.076 30.806 29.762 -0.054 0.000 1.385 183 H HN -0.042 nan 8.280 nan 0.000 0.600 184 P HA -0.200 nan 4.420 nan 0.000 0.217 184 P C 0.855 178.146 177.300 -0.014 0.000 1.148 184 P CA 0.905 63.885 63.100 -0.200 0.000 0.828 184 P CB 0.280 31.796 31.700 -0.307 0.000 0.783 185 L N -1.806 119.528 121.223 0.185 0.000 2.592 185 L HA 0.224 4.564 4.340 0.000 0.000 0.227 185 L C 2.015 178.923 176.870 0.064 0.000 1.127 185 L CA 0.282 55.191 54.840 0.116 0.000 0.884 185 L CB -1.884 40.212 42.059 0.062 0.000 1.065 185 L HN -0.092 nan 8.230 nan 0.000 0.457 186 A N -0.448 122.425 122.820 0.089 0.000 2.014 186 A HA 0.076 4.396 4.320 0.000 0.000 0.218 186 A C 2.028 179.626 177.584 0.023 0.000 1.163 186 A CA 1.306 53.369 52.037 0.042 0.000 0.652 186 A CB -0.447 18.593 19.000 0.066 0.000 0.808 186 A HN 0.390 nan 8.150 nan 0.000 0.449 187 G N -1.284 107.530 108.800 0.023 0.000 3.233 187 G HA2 0.374 4.334 3.960 0.000 0.000 0.234 187 G HA3 0.374 4.334 3.960 0.000 0.000 0.234 187 G C 0.021 174.926 174.900 0.008 0.000 1.137 187 G CA 0.446 45.554 45.100 0.014 0.000 0.763 187 G HN 0.369 nan 8.290 nan 0.000 0.549 188 V N 1.045 120.963 119.914 0.006 0.000 2.350 188 V HA 0.356 4.476 4.120 0.000 0.000 0.276 188 V C -0.834 175.259 176.094 -0.001 0.000 1.028 188 V CA -0.903 61.398 62.300 0.001 0.000 0.860 188 V CB 1.325 33.148 31.823 -0.000 0.000 0.990 188 V HN 0.084 nan 8.190 nan 0.000 0.453 189 D N 4.267 124.667 120.400 -0.000 0.000 2.383 189 D HA 0.633 5.273 4.640 0.000 0.000 0.248 189 D C 0.446 176.745 176.300 -0.002 0.000 1.170 189 D CA 1.554 55.554 54.000 -0.000 0.000 0.977 189 D CB 1.699 42.500 40.800 0.002 0.000 1.120 189 D HN 1.173 nan 8.370 nan 0.000 0.481 190 G N 0.855 109.655 108.800 -0.001 0.000 2.795 190 G HA2 -0.132 3.828 3.960 0.000 0.000 0.664 190 G HA3 -0.132 3.828 3.960 0.000 0.000 0.664 190 G C -2.551 172.346 174.900 -0.006 0.000 1.381 190 G CA -0.650 44.449 45.100 -0.002 0.000 0.853 190 G HN 0.484 nan 8.290 nan 0.000 0.545 191 P HA 0.393 nan 4.420 nan 0.000 0.270 191 P C 0.194 177.481 177.300 -0.022 0.000 1.223 191 P CA 0.020 63.114 63.100 -0.010 0.000 0.785 191 P CB 1.273 32.971 31.700 -0.005 0.000 0.923 192 V N 2.663 122.555 119.914 -0.036 0.000 2.472 192 V HA 0.355 4.475 4.120 0.000 0.000 0.290 192 V C 0.130 176.188 176.094 -0.061 0.000 1.037 192 V CA -0.894 61.370 62.300 -0.059 0.000 0.908 192 V CB 0.754 32.519 31.823 -0.097 0.000 0.985 192 V HN 0.370 nan 8.190 nan 0.000 0.454 193 R N 4.836 125.300 120.500 -0.060 0.000 2.316 193 R HA 0.243 4.583 4.340 0.000 0.000 0.314 193 R C 0.855 177.105 176.300 -0.084 0.000 1.069 193 R CA -0.393 55.675 56.100 -0.053 0.000 0.959 193 R CB 0.744 31.018 30.300 -0.044 0.000 0.987 193 R HN 0.773 nan 8.270 nan 0.000 0.446 194 L N 3.608 124.806 121.223 -0.040 0.000 2.081 194 L HA -0.210 4.130 4.340 0.000 0.000 0.212 194 L C 1.886 178.750 176.870 -0.009 0.000 1.080 194 L CA 2.141 56.976 54.840 -0.009 0.000 0.754 194 L CB -0.805 41.329 42.059 0.124 0.000 0.893 194 L HN 0.875 nan 8.230 nan 0.000 0.433 195 A N -1.112 121.708 122.820 -0.001 0.000 1.940 195 A HA -0.234 4.086 4.320 0.000 0.000 0.219 195 A C 1.906 179.294 177.584 -0.327 0.000 1.176 195 A CA 1.849 53.805 52.037 -0.135 0.000 0.631 195 A CB -0.701 18.277 19.000 -0.036 0.000 0.814 195 A HN 0.458 nan 8.150 nan 0.000 0.446 196 D N -0.590 119.677 120.400 -0.223 0.000 2.350 196 D HA -0.020 4.620 4.640 0.000 0.000 0.216 196 D C 1.390 177.558 176.300 -0.221 0.000 0.968 196 D CA 0.714 54.601 54.000 -0.189 0.000 0.894 196 D CB -0.069 40.670 40.800 -0.103 0.000 0.909 196 D HN 0.491 nan 8.370 nan 0.000 0.520 197 L N -0.557 120.428 121.223 -0.397 0.000 2.616 197 L HA 0.262 4.602 4.340 0.000 0.000 0.229 197 L C 2.240 178.855 176.870 -0.425 0.000 1.110 197 L CA 0.014 54.571 54.840 -0.472 0.000 0.884 197 L CB 0.006 41.368 42.059 -1.162 0.000 1.115 197 L HN -0.103 nan 8.230 nan 0.000 0.481 198 A N 0.772 123.060 122.820 -0.886 0.000 1.916 198 A HA -0.298 4.022 4.320 0.000 0.000 0.224 198 A C 2.080 179.495 177.584 -0.282 0.000 1.366 198 A CA 2.297 53.755 52.037 -0.966 0.000 0.692 198 A CB -0.365 18.150 19.000 -0.807 0.000 0.841 198 A HN 0.441 nan 8.150 nan 0.000 0.480 199 E N -0.939 119.086 120.200 -0.291 0.000 2.474 199 E HA 0.049 4.399 4.350 0.000 0.000 0.195 199 E C -0.336 176.180 176.600 -0.140 0.000 1.039 199 E CA -0.145 56.134 56.400 -0.201 0.000 0.881 199 E CB -0.004 29.545 29.700 -0.251 0.000 0.970 199 E HN 0.716 nan 8.360 nan 0.000 0.486 200 H N 1.741 120.890 119.070 0.131 0.000 2.582 200 H HA 0.187 4.743 4.556 0.000 0.000 0.345 200 H C -1.782 173.811 175.328 0.441 0.000 1.104 200 H CA -1.981 54.231 56.048 0.272 0.000 1.390 200 H CB 0.434 30.391 29.762 0.325 0.000 1.461 200 H HN 0.012 nan 8.280 nan 0.000 0.551 204 L N 5.454 126.570 121.223 -0.178 0.000 2.275 204 L HA 0.692 5.032 4.340 0.000 0.000 0.288 204 L C -0.435 176.338 176.870 -0.161 0.000 1.046 204 L CA -0.280 54.446 54.840 -0.191 0.000 0.805 204 L CB 1.367 43.334 42.059 -0.153 0.000 1.193 204 L HN 0.684 nan 8.230 nan 0.000 0.426 205 L N 5.256 126.378 121.223 -0.168 0.000 2.385 205 L HA 0.296 4.636 4.340 0.000 0.000 0.285 205 L C -0.411 176.404 176.870 -0.091 0.000 1.125 205 L CA 0.363 55.115 54.840 -0.145 0.000 0.890 205 L CB -0.159 41.801 42.059 -0.164 0.000 1.251 205 L HN 0.633 nan 8.230 nan 0.000 0.445 206 D N 5.008 125.360 120.400 -0.080 0.000 2.524 206 D HA 0.452 5.092 4.640 0.000 0.000 0.222 206 D C -0.688 175.586 176.300 -0.044 0.000 1.142 206 D CA -0.020 53.944 54.000 -0.060 0.000 0.973 206 D CB 0.568 41.333 40.800 -0.058 0.000 1.025 206 D HN 0.558 nan 8.370 nan 0.000 0.519 207 A N 3.985 126.785 122.820 -0.033 0.000 2.943 207 A HA 0.477 4.797 4.320 0.000 0.000 0.327 207 A C -2.611 174.939 177.584 -0.058 0.000 1.141 207 A CA -1.304 50.719 52.037 -0.024 0.000 0.773 207 A CB 0.730 19.752 19.000 0.035 0.000 1.143 207 A HN 0.240 nan 8.150 nan 0.000 0.463 208 P HA 0.043 nan 4.420 nan 0.000 0.263 208 P C -1.835 175.324 177.300 -0.234 0.000 1.175 208 P CA -0.470 62.559 63.100 -0.118 0.000 0.761 208 P CB 0.593 32.231 31.700 -0.103 0.000 0.794 209 P HA 0.002 nan 4.420 nan 0.000 0.249 209 P C 1.042 178.321 177.300 -0.036 0.000 1.229 209 P CA 0.687 63.752 63.100 -0.059 0.000 0.788 209 P CB 0.106 31.812 31.700 0.011 0.000 1.072 210 S N -0.155 115.516 115.700 -0.049 0.000 2.400 210 S HA -0.118 4.352 4.470 0.000 0.000 0.232 210 S C 1.759 176.360 174.600 0.001 0.000 1.025 210 S CA 1.903 60.077 58.200 -0.044 0.000 0.993 210 S CB -0.981 62.208 63.200 -0.020 0.000 0.808 210 S HN 0.337 nan 8.310 nan 0.000 0.478 211 T N 2.597 117.137 114.554 -0.023 0.000 2.674 211 T HA -0.065 4.285 4.350 0.000 0.000 0.265 211 T C 1.697 176.376 174.700 -0.035 0.000 1.039 211 T CA 1.306 63.383 62.100 -0.037 0.000 1.150 211 T CB -0.477 68.363 68.868 -0.047 0.000 0.864 211 T HN 0.321 nan 8.240 nan 0.000 0.427 212 N N 0.606 119.291 118.700 -0.025 0.000 2.223 212 N HA -0.104 4.636 4.740 0.000 0.000 0.185 212 N C 1.656 177.154 175.510 -0.019 0.000 1.016 212 N CA 0.812 53.844 53.050 -0.029 0.000 0.863 212 N CB -0.632 37.841 38.487 -0.024 0.000 0.983 212 N HN 0.544 nan 8.380 nan 0.000 0.429 213 H N 0.535 119.560 119.070 -0.076 0.000 2.319 213 H HA 0.045 4.601 4.556 0.000 0.000 0.299 213 H C 0.693 175.978 175.328 -0.072 0.000 1.092 213 H CA 1.199 57.200 56.048 -0.077 0.000 1.302 213 H CB -0.012 29.690 29.762 -0.100 0.000 1.373 213 H HN 0.153 nan 8.280 nan 0.000 0.497 217 V N 0.857 120.587 119.914 -0.307 0.000 2.427 217 V HA -0.159 3.961 4.120 0.000 0.000 0.248 217 V C 2.111 178.072 176.094 -0.220 0.000 1.051 217 V CA 2.124 64.274 62.300 -0.250 0.000 1.048 217 V CB -0.656 31.008 31.823 -0.266 0.000 0.666 217 V HN 0.370 nan 8.190 nan 0.000 0.456 218 C N 0.292 119.407 119.300 -0.307 0.000 2.436 218 C HA -0.056 4.404 4.460 0.000 0.000 0.277 218 C C 2.853 177.504 174.990 -0.564 0.000 1.241 218 C CA 1.246 59.882 59.018 -0.636 0.000 1.721 218 C CB -1.406 25.860 27.740 -0.790 0.000 2.043 218 C HN 0.580 nan 8.230 nan 0.000 0.472 219 R N 0.999 121.294 120.500 -0.341 0.000 2.136 219 R HA -0.194 4.146 4.340 0.000 0.000 0.242 219 R C 2.079 178.309 176.300 -0.116 0.000 1.131 219 R CA 1.834 57.822 56.100 -0.187 0.000 0.937 219 R CB -1.246 28.976 30.300 -0.130 0.000 0.863 219 R HN 0.723 nan 8.270 nan 0.000 0.435 220 E N -0.104 120.029 120.200 -0.113 0.000 2.331 220 E HA -0.137 4.213 4.350 0.000 0.000 0.199 220 E C 0.855 177.440 176.600 -0.025 0.000 1.008 220 E CA 1.146 57.508 56.400 -0.063 0.000 0.843 220 E CB 0.073 29.731 29.700 -0.070 0.000 0.761 220 E HN 0.355 nan 8.360 nan 0.000 0.507 221 A N -0.253 122.552 122.820 -0.026 0.000 2.387 221 A HA 0.395 4.715 4.320 0.000 0.000 0.234 221 A C 1.378 179.085 177.584 0.204 0.000 1.253 221 A CA 0.568 52.663 52.037 0.096 0.000 0.894 221 A CB 0.227 19.342 19.000 0.191 0.000 0.963 221 A HN 0.378 nan 8.150 nan 0.000 0.508 222 G N -0.865 108.005 108.800 0.117 0.000 2.132 222 G HA2 -0.178 3.782 3.960 0.000 0.000 0.228 222 G HA3 -0.178 3.782 3.960 0.000 0.000 0.228 222 G C -0.066 174.999 174.900 0.276 0.000 1.000 222 G CA 0.318 45.512 45.100 0.156 0.000 0.693 222 G HN 1.578 nan 8.290 nan 0.000 0.515 223 F N -2.198 117.758 119.950 0.010 0.000 2.686 223 F HA 0.850 5.377 4.527 -0.000 0.000 0.311 223 F C -0.319 175.500 175.800 0.032 0.000 1.128 223 F CA -1.405 56.608 58.000 0.022 0.000 0.946 223 F CB 1.045 40.066 39.000 0.034 0.000 1.336 223 F HN 0.680 nan 8.300 nan 0.000 0.457 224 A N 2.850 125.740 122.820 0.116 0.000 2.288 224 A HA 0.749 5.069 4.320 0.000 0.000 0.320 224 A C -2.602 175.116 177.584 0.223 0.000 1.217 224 A CA -1.764 50.292 52.037 0.031 0.000 0.840 224 A CB -0.003 19.012 19.000 0.026 0.000 1.179 224 A HN 0.589 nan 8.150 nan 0.000 0.504 225 P HA 0.133 nan 4.420 nan 0.000 0.269 225 P C -0.724 176.694 177.300 0.196 0.000 1.209 225 P CA -0.080 63.238 63.100 0.364 0.000 0.776 225 P CB 0.510 32.326 31.700 0.193 0.000 0.876 226 R N 1.394 122.018 120.500 0.207 0.000 2.291 226 R HA 0.283 4.623 4.340 0.000 0.000 0.333 226 R C -0.374 175.941 176.300 0.024 0.000 1.082 226 R CA -0.501 55.656 56.100 0.095 0.000 0.948 226 R CB 0.051 30.409 30.300 0.096 0.000 1.009 226 R HN 0.270 nan 8.270 nan 0.000 0.460 227 V N 3.469 123.366 119.914 -0.030 0.000 2.348 227 V HA 0.143 4.263 4.120 0.000 0.000 0.270 227 V C 0.977 177.000 176.094 -0.119 0.000 1.037 227 V CA 0.097 62.345 62.300 -0.086 0.000 0.872 227 V CB 0.991 32.764 31.823 -0.085 0.000 1.002 227 V HN 0.939 nan 8.190 nan 0.000 0.464 228 A N 4.589 127.317 122.820 -0.153 0.000 1.984 228 A HA 0.282 4.602 4.320 0.000 0.000 0.214 228 A C 0.436 177.619 177.584 -0.668 0.000 1.173 228 A CA 0.949 52.779 52.037 -0.346 0.000 0.673 228 A CB 0.169 19.033 19.000 -0.225 0.000 0.830 228 A HN 0.653 nan 8.150 nan 0.000 0.453 229 Y N -2.121 118.189 120.300 0.016 0.000 2.562 229 Y HA 0.689 5.239 4.550 0.000 0.000 0.345 229 Y C -0.013 175.862 175.900 -0.042 0.000 1.045 229 Y CA -0.921 57.208 58.100 0.048 0.000 1.028 229 Y CB 1.595 40.186 38.460 0.218 0.000 1.297 229 Y HN 0.078 nan 8.280 nan 0.000 0.463 230 R N 0.560 121.117 120.500 0.095 0.000 2.621 230 R HA 0.748 5.088 4.340 0.000 0.000 0.284 230 R C -1.490 174.772 176.300 -0.064 0.000 0.998 230 R CA -0.643 55.446 56.100 -0.019 0.000 0.895 230 R CB 2.264 32.550 30.300 -0.023 0.000 1.195 230 R HN 0.754 nan 8.270 nan 0.000 0.450 231 T N 0.663 115.145 114.554 -0.120 0.000 2.982 231 T HA 0.437 4.787 4.350 0.000 0.000 0.321 231 T C -0.024 174.611 174.700 -0.109 0.000 1.229 231 T CA -0.055 61.956 62.100 -0.149 0.000 1.044 231 T CB 1.701 70.396 68.868 -0.288 0.000 1.184 231 T HN 0.614 nan 8.240 nan 0.000 0.477 232 A N 3.620 126.398 122.820 -0.071 0.000 2.123 232 A HA 0.265 4.585 4.320 0.000 0.000 0.214 232 A C 0.965 178.546 177.584 -0.005 0.000 1.152 232 A CA 0.336 52.354 52.037 -0.032 0.000 0.728 232 A CB -0.420 18.570 19.000 -0.015 0.000 0.814 232 A HN 0.670 nan 8.150 nan 0.000 0.464 233 N N -0.684 117.995 118.700 -0.035 0.000 2.414 233 N HA 0.299 5.039 4.740 0.000 0.000 0.256 233 N C 0.221 175.737 175.510 0.010 0.000 1.029 233 N CA -0.594 52.458 53.050 0.004 0.000 0.948 233 N CB 0.075 38.539 38.487 -0.037 0.000 1.102 233 N HN 0.161 nan 8.380 nan 0.000 0.496 234 F N 2.670 122.583 119.950 -0.062 0.000 2.091 234 F HA -0.204 4.323 4.527 0.000 0.000 0.299 234 F C 2.082 177.806 175.800 -0.126 0.000 1.103 234 F CA 1.729 59.690 58.000 -0.066 0.000 1.228 234 F CB 0.221 39.210 39.000 -0.019 0.000 0.984 234 F HN 0.632 nan 8.300 nan 0.000 0.477 235 E N -0.729 119.485 120.200 0.024 0.000 2.216 235 E HA -0.094 4.256 4.350 0.000 0.000 0.192 235 E C 2.011 178.468 176.600 -0.238 0.000 0.988 235 E CA 1.526 57.807 56.400 -0.198 0.000 0.834 235 E CB -0.397 28.972 29.700 -0.552 0.000 0.772 235 E HN 0.297 nan 8.360 nan 0.000 0.479 236 T N 0.299 114.724 114.554 -0.215 0.000 2.684 236 T HA -0.202 4.148 4.350 0.000 0.000 0.267 236 T C 1.813 176.271 174.700 -0.403 0.000 1.036 236 T CA 1.614 63.529 62.100 -0.310 0.000 1.148 236 T CB -0.587 68.047 68.868 -0.389 0.000 0.863 236 T HN 0.355 nan 8.240 nan 0.000 0.436 237 A N 2.044 124.647 122.820 -0.362 0.000 1.859 237 A HA -0.224 4.096 4.320 0.000 0.000 0.217 237 A C 2.378 179.856 177.584 -0.177 0.000 1.198 237 A CA 1.943 53.795 52.037 -0.307 0.000 0.629 237 A CB -0.656 18.129 19.000 -0.359 0.000 0.830 237 A HN 0.463 nan 8.150 nan 0.000 0.446 238 R N -0.728 119.656 120.500 -0.192 0.000 2.091 238 R HA -0.098 4.242 4.340 0.000 0.000 0.238 238 R C 2.463 178.752 176.300 -0.018 0.000 1.136 238 R CA 1.280 57.321 56.100 -0.099 0.000 0.959 238 R CB -0.489 29.760 30.300 -0.085 0.000 0.856 238 R HN 0.542 nan 8.270 nan 0.000 0.437 239 A N 0.668 123.481 122.820 -0.011 0.000 1.930 239 A HA -0.123 4.197 4.320 0.000 0.000 0.217 239 A C 1.820 179.514 177.584 0.183 0.000 1.175 239 A CA 0.988 53.070 52.037 0.076 0.000 0.627 239 A CB -0.469 18.578 19.000 0.079 0.000 0.815 239 A HN 0.144 nan 8.150 nan 0.000 0.443 240 F N 0.151 120.037 119.950 -0.107 0.000 2.095 240 F HA -0.154 4.373 4.527 0.000 0.000 0.298 240 F C 2.573 178.325 175.800 -0.079 0.000 1.104 240 F CA 1.066 58.987 58.000 -0.133 0.000 1.232 240 F CB -1.047 37.842 39.000 -0.186 0.000 0.987 240 F HN 0.027 nan 8.300 nan 0.000 0.475 241 V N -0.025 119.976 119.914 0.146 0.000 2.255 241 V HA -0.290 3.830 4.120 0.000 0.000 0.247 241 V C 2.719 178.855 176.094 0.069 0.000 1.051 241 V CA 2.147 64.500 62.300 0.089 0.000 1.018 241 V CB -1.587 30.267 31.823 0.051 0.000 0.641 241 V HN 0.463 nan 8.190 nan 0.000 0.445 242 G N -0.626 108.207 108.800 0.055 0.000 2.450 242 G HA2 -0.320 3.640 3.960 0.000 0.000 0.220 242 G HA3 -0.320 3.640 3.960 0.000 0.000 0.220 242 G C 1.673 176.592 174.900 0.033 0.000 1.130 242 G CA 0.921 46.048 45.100 0.045 0.000 0.760 242 G HN 0.433 nan 8.290 nan 0.000 0.557 243 R N 0.024 120.533 120.500 0.014 0.000 2.235 243 R HA 0.197 4.537 4.340 0.000 0.000 0.213 243 R C 1.702 177.989 176.300 -0.021 0.000 1.059 243 R CA 1.073 57.157 56.100 -0.026 0.000 0.997 243 R CB -0.205 30.037 30.300 -0.097 0.000 0.884 243 R HN 0.450 nan 8.270 nan 0.000 0.462 244 G N -0.539 108.270 108.800 0.016 0.000 2.131 244 G HA2 -0.198 3.762 3.960 0.000 0.000 0.201 244 G HA3 -0.198 3.762 3.960 0.000 0.000 0.201 244 G C 0.381 175.309 174.900 0.047 0.000 1.000 244 G CA 0.216 45.343 45.100 0.046 0.000 0.680 244 G HN 0.294 nan 8.290 nan 0.000 0.514 245 L N -0.182 121.053 121.223 0.019 0.000 2.558 245 L HA 0.491 4.831 4.340 0.000 0.000 0.225 245 L C 1.560 178.549 176.870 0.198 0.000 1.128 245 L CA 0.997 55.863 54.840 0.043 0.000 0.868 245 L CB -0.016 41.898 42.059 -0.242 0.000 1.006 245 L HN 0.810 nan 8.230 nan 0.000 0.454 246 G N -1.275 107.640 108.800 0.192 0.000 2.345 246 G HA2 0.057 4.017 3.960 0.000 0.000 0.285 246 G HA3 0.057 4.017 3.960 0.000 0.000 0.285 246 G C -2.185 172.864 174.900 0.248 0.000 1.297 246 G CA -0.518 44.721 45.100 0.231 0.000 0.875 246 G HN 0.043 nan 8.290 nan 0.000 0.506 247 W N -0.255 121.115 121.300 0.117 0.000 2.576 247 W HA 0.848 5.508 4.660 0.000 0.000 0.360 247 W C -0.710 175.819 176.519 0.017 0.000 1.109 247 W CA -0.443 56.895 57.345 -0.012 0.000 1.237 247 W CB 1.266 30.660 29.460 -0.111 0.000 1.369 247 W HN 0.933 nan 8.180 nan 0.000 0.609 248 T N 0.904 115.554 114.554 0.161 0.000 2.787 248 T HA 0.579 4.929 4.350 0.000 0.000 0.297 248 T C -2.002 172.808 174.700 0.183 0.000 1.221 248 T CA -0.666 61.394 62.100 -0.068 0.000 1.006 248 T CB 1.913 70.692 68.868 -0.149 0.000 1.328 248 T HN 0.482 nan 8.240 nan 0.000 0.509 249 L N 2.680 123.935 121.223 0.053 0.000 2.376 249 L HA 0.793 5.133 4.340 0.000 0.000 0.275 249 L C -1.819 175.066 176.870 0.026 0.000 0.987 249 L CA -0.378 54.538 54.840 0.126 0.000 0.828 249 L CB 1.071 43.245 42.059 0.192 0.000 1.249 249 L HN 0.593 nan 8.230 nan 0.000 0.409 250 L N 5.313 126.564 121.223 0.045 0.000 2.388 250 L HA 0.447 4.787 4.340 0.000 0.000 0.264 250 L C 0.469 177.419 176.870 0.134 0.000 0.998 250 L CA -0.683 54.184 54.840 0.045 0.000 0.817 250 L CB 2.263 44.301 42.059 -0.035 0.000 1.338 250 L HN 0.649 nan 8.230 nan 0.000 0.414 251 L N 0.511 121.842 121.223 0.180 0.000 2.446 251 L HA 0.136 4.476 4.340 0.000 0.000 0.219 251 L C 0.202 177.202 176.870 0.216 0.000 1.116 251 L CA 0.446 55.365 54.840 0.131 0.000 0.844 251 L CB -0.061 41.960 42.059 -0.064 0.000 0.970 251 L HN 0.604 nan 8.230 nan 0.000 0.457 252 Q N 0.461 120.476 119.800 0.358 0.000 2.365 252 Q HA 0.400 4.740 4.340 0.000 0.000 0.269 252 Q C -0.772 175.402 176.000 0.289 0.000 1.061 252 Q CA -0.352 55.596 55.803 0.241 0.000 0.816 252 Q CB 2.861 31.599 28.738 0.000 0.000 1.325 252 Q HN 0.006 nan 8.270 nan 0.000 0.446 253 R N 2.495 123.096 120.500 0.169 0.000 2.358 253 R HA 0.396 4.736 4.340 0.000 0.000 0.309 253 R C -2.392 173.977 176.300 0.115 0.000 1.026 253 R CA -1.590 54.603 56.100 0.155 0.000 0.909 253 R CB 0.915 31.279 30.300 0.107 0.000 1.153 253 R HN 0.397 nan 8.270 nan 0.000 0.515 254 P HA 0.028 nan 4.420 nan 0.000 0.264 254 P C 0.580 177.925 177.300 0.075 0.000 1.179 254 P CA -0.219 62.936 63.100 0.092 0.000 0.763 254 P CB 0.712 32.482 31.700 0.116 0.000 0.806 255 R N 1.323 121.857 120.500 0.056 0.000 2.127 255 R HA -0.039 4.301 4.340 0.000 0.000 0.238 255 R C 0.779 177.108 176.300 0.048 0.000 1.134 255 R CA 0.856 56.984 56.100 0.047 0.000 0.975 255 R CB -0.630 29.691 30.300 0.035 0.000 0.865 255 R HN 0.456 nan 8.270 nan 0.000 0.447 256 V N 1.804 121.751 119.914 0.056 0.000 2.398 256 V HA 0.222 4.342 4.120 0.000 0.000 0.286 256 V C -0.860 175.271 176.094 0.063 0.000 1.026 256 V CA -0.805 61.527 62.300 0.054 0.000 0.868 256 V CB 1.858 33.710 31.823 0.048 0.000 0.982 256 V HN -0.006 nan 8.190 nan 0.000 0.443 257 D N 5.475 125.908 120.400 0.055 0.000 2.671 257 D HA 0.301 4.941 4.640 0.000 0.000 0.228 257 D C -0.295 176.038 176.300 0.055 0.000 1.102 257 D CA 0.772 54.804 54.000 0.055 0.000 1.044 257 D CB 0.605 41.432 40.800 0.045 0.000 1.113 257 D HN 0.437 nan 8.370 nan 0.000 0.480 258 V N 0.518 120.471 119.914 0.066 0.000 3.087 258 V HA 0.495 4.615 4.120 0.000 0.000 0.306 258 V C -0.175 175.972 176.094 0.088 0.000 1.187 258 V CA -0.629 61.714 62.300 0.071 0.000 0.999 258 V CB 2.469 34.335 31.823 0.072 0.000 1.049 258 V HN 0.383 nan 8.190 nan 0.000 0.431 259 T N 1.607 116.216 114.554 0.092 0.000 2.923 259 T HA 0.406 4.756 4.350 0.000 0.000 0.281 259 T C 0.970 175.802 174.700 0.220 0.000 0.995 259 T CA -0.126 62.036 62.100 0.103 0.000 0.985 259 T CB 0.886 69.795 68.868 0.068 0.000 1.114 259 T HN 0.598 nan 8.240 nan 0.000 0.548 260 Y N 0.152 120.485 120.300 0.055 0.000 2.298 260 Y HA -0.139 4.411 4.550 0.000 0.000 0.287 260 Y C 2.548 178.472 175.900 0.039 0.000 1.164 260 Y CA 0.873 59.001 58.100 0.047 0.000 1.229 260 Y CB -0.026 38.465 38.460 0.051 0.000 0.977 260 Y HN 0.724 nan 8.280 nan 0.000 0.538 261 E N -0.773 119.548 120.200 0.201 0.000 2.481 261 E HA 0.025 4.375 4.350 0.000 0.000 0.195 261 E C 1.533 178.183 176.600 0.082 0.000 1.047 261 E CA 0.443 56.913 56.400 0.116 0.000 0.867 261 E CB 0.139 29.890 29.700 0.086 0.000 0.858 261 E HN 0.581 nan 8.360 nan 0.000 0.513 262 G N 1.344 110.198 108.800 0.091 0.000 2.141 262 G HA2 -0.270 3.690 3.960 0.000 0.000 0.242 262 G HA3 -0.270 3.690 3.960 0.000 0.000 0.242 262 G C 0.105 175.037 174.900 0.054 0.000 0.982 262 G CA -0.047 45.092 45.100 0.065 0.000 0.662 262 G HN 0.136 nan 8.290 nan 0.000 0.527 263 L N 1.364 122.621 121.223 0.058 0.000 2.343 263 L HA 0.532 4.872 4.340 0.000 0.000 0.275 263 L C -1.633 175.265 176.870 0.047 0.000 1.056 263 L CA -2.410 52.458 54.840 0.045 0.000 0.804 263 L CB 1.480 43.562 42.059 0.039 0.000 1.203 263 L HN -0.077 nan 8.230 nan 0.000 0.440 264 P HA 0.178 nan 4.420 nan 0.000 0.276 264 P C -0.989 176.335 177.300 0.040 0.000 1.244 264 P CA -0.277 62.847 63.100 0.040 0.000 0.801 264 P CB 1.364 33.084 31.700 0.034 0.000 1.006 265 V N -0.643 119.295 119.914 0.040 0.000 2.864 265 V HA 0.607 4.727 4.120 0.000 0.000 0.314 265 V C -0.458 175.656 176.094 0.033 0.000 1.073 265 V CA -1.041 61.281 62.300 0.037 0.000 0.956 265 V CB 1.982 33.826 31.823 0.035 0.000 1.023 265 V HN 0.210 nan 8.190 nan 0.000 0.435 266 V N 3.821 123.750 119.914 0.026 0.000 2.370 266 V HA 0.500 4.620 4.120 0.000 0.000 0.283 266 V C -0.003 176.100 176.094 0.015 0.000 1.023 266 V CA -0.398 61.913 62.300 0.019 0.000 0.857 266 V CB 1.422 33.252 31.823 0.012 0.000 0.985 266 V HN 0.785 nan 8.190 nan 0.000 0.443 267 V N 5.327 125.254 119.914 0.022 0.000 2.435 267 V HA 0.564 4.684 4.120 0.000 0.000 0.290 267 V C -0.093 176.012 176.094 0.020 0.000 1.030 267 V CA -0.750 61.567 62.300 0.028 0.000 0.881 267 V CB 1.687 33.535 31.823 0.042 0.000 0.983 267 V HN 0.840 nan 8.190 nan 0.000 0.445 268 K N 5.185 125.595 120.400 0.016 0.000 2.482 268 K HA 0.525 4.845 4.320 0.000 0.000 0.251 268 K C -2.783 173.825 176.600 0.013 0.000 0.936 268 K CA -1.713 54.578 56.287 0.006 0.000 0.791 268 K CB 2.795 35.285 32.500 -0.017 0.000 1.213 268 K HN 0.403 nan 8.250 nan 0.000 0.428 269 P HA 0.060 nan 4.420 nan 0.000 0.270 269 P C -0.505 176.800 177.300 0.008 0.000 1.223 269 P CA 0.005 63.116 63.100 0.018 0.000 0.785 269 P CB 0.604 32.315 31.700 0.017 0.000 0.923 270 I N 0.915 121.494 120.570 0.015 0.000 2.365 270 I HA 0.267 4.437 4.170 0.000 0.000 0.291 270 I C 1.077 177.197 176.117 0.004 0.000 1.004 270 I CA -0.638 60.666 61.300 0.006 0.000 1.311 270 I CB 1.031 39.042 38.000 0.019 0.000 1.401 270 I HN 0.366 nan 8.210 nan 0.000 0.491 271 A N 6.554 129.372 122.820 -0.005 0.000 2.448 271 A HA 0.162 4.482 4.320 0.000 0.000 0.239 271 A C 0.286 177.872 177.584 0.003 0.000 1.080 271 A CA -0.462 51.574 52.037 -0.003 0.000 0.779 271 A CB 0.133 19.128 19.000 -0.010 0.000 1.026 271 A HN 0.682 nan 8.150 nan 0.000 0.499 272 E N 1.565 121.767 120.200 0.004 0.000 2.442 272 E HA 0.167 4.517 4.350 0.000 0.000 0.262 272 E C -1.999 174.605 176.600 0.007 0.000 1.004 272 E CA -0.886 55.518 56.400 0.006 0.000 0.928 272 E CB -0.262 29.441 29.700 0.005 0.000 0.937 272 E HN 0.464 nan 8.360 nan 0.000 0.446 273 P HA 0.122 nan 4.420 nan 0.000 0.279 273 P C -0.331 176.975 177.300 0.011 0.000 1.318 273 P CA -0.210 62.896 63.100 0.009 0.000 0.819 273 P CB 0.462 32.167 31.700 0.007 0.000 0.927 274 K N 5.081 125.489 120.400 0.014 0.000 2.447 274 K HA 0.139 4.459 4.320 0.000 0.000 0.281 274 K C -1.903 174.711 176.600 0.023 0.000 1.031 274 K CA -1.250 55.048 56.287 0.019 0.000 1.019 274 K CB -0.084 32.429 32.500 0.022 0.000 0.918 274 K HN 0.313 nan 8.250 nan 0.000 0.476 275 P HA -0.054 nan 4.420 nan 0.000 0.267 275 P C -1.125 176.210 177.300 0.058 0.000 1.200 275 P CA -0.124 62.998 63.100 0.037 0.000 0.772 275 P CB 0.636 32.362 31.700 0.044 0.000 0.855 276 A N 2.786 125.643 122.820 0.062 0.000 2.531 276 A HA 0.158 4.478 4.320 0.000 0.000 0.236 276 A C 0.614 178.246 177.584 0.081 0.000 1.062 276 A CA 0.192 52.266 52.037 0.062 0.000 0.760 276 A CB -0.468 18.564 19.000 0.054 0.000 0.995 276 A HN 0.517 nan 8.150 nan 0.000 0.501 277 S N 0.183 115.916 115.700 0.055 0.000 2.558 277 S HA 0.257 4.727 4.470 0.000 0.000 0.288 277 S C 0.211 174.824 174.600 0.021 0.000 1.318 277 S CA -0.351 57.873 58.200 0.041 0.000 1.056 277 S CB 0.452 63.675 63.200 0.038 0.000 0.853 277 S HN 0.556 nan 8.310 nan 0.000 0.505 278 V N 3.078 122.979 119.914 -0.021 0.000 2.407 278 V HA 0.476 4.596 4.120 0.000 0.000 0.278 278 V C 0.586 176.709 176.094 0.048 0.000 1.037 278 V CA -0.874 61.393 62.300 -0.054 0.000 0.900 278 V CB 0.925 32.589 31.823 -0.264 0.000 0.983 278 V HN 0.995 nan 8.190 nan 0.000 0.459 279 A N 5.252 128.111 122.820 0.065 0.000 2.477 279 A HA 0.527 4.847 4.320 0.000 0.000 0.246 279 A C -0.157 177.517 177.584 0.149 0.000 1.078 279 A CA -0.110 51.980 52.037 0.087 0.000 0.770 279 A CB 0.294 19.331 19.000 0.060 0.000 1.011 279 A HN 0.673 nan 8.150 nan 0.000 0.494 280 V N 3.619 123.602 119.914 0.115 0.000 2.472 280 V HA 0.539 4.659 4.120 0.000 0.000 0.290 280 V C 0.271 176.384 176.094 0.032 0.000 1.037 280 V CA -0.077 62.263 62.300 0.067 0.000 0.908 280 V CB 1.124 32.961 31.823 0.023 0.000 0.985 280 V HN 1.077 nan 8.190 nan 0.000 0.454 281 V N 3.241 123.163 119.914 0.014 0.000 3.078 281 V HA 0.796 4.916 4.120 0.000 0.000 0.311 281 V C -0.602 175.510 176.094 0.030 0.000 1.138 281 V CA -0.917 61.398 62.300 0.026 0.000 1.007 281 V CB 2.051 33.893 31.823 0.031 0.000 1.045 281 V HN 0.698 nan 8.190 nan 0.000 0.432 282 V N 2.646 122.606 119.914 0.076 0.000 2.465 282 V HA 0.919 5.039 4.120 0.000 0.000 0.279 282 V C 0.339 176.522 176.094 0.148 0.000 1.045 282 V CA 0.614 63.002 62.300 0.147 0.000 0.938 282 V CB 0.713 32.674 31.823 0.230 0.000 0.986 282 V HN 1.949 nan 8.190 nan 0.000 0.467 283 A N 6.524 129.415 122.820 0.118 0.000 2.435 283 A HA 1.005 5.325 4.320 0.000 0.000 0.304 283 A C -1.220 176.367 177.584 0.005 0.000 1.064 283 A CA -0.547 51.465 52.037 -0.043 0.000 0.727 283 A CB 1.394 20.414 19.000 0.033 0.000 1.284 283 A HN 1.677 nan 8.150 nan 0.000 0.415 284 W N 0.266 121.394 121.300 -0.287 0.000 3.075 284 W HA 0.606 5.266 4.660 0.000 0.000 0.334 284 W C -0.629 175.633 176.519 -0.428 0.000 1.243 284 W CA -0.728 56.373 57.345 -0.407 0.000 1.170 284 W CB 0.614 29.944 29.460 -0.217 0.000 1.452 284 W HN 0.834 nan 8.180 nan 0.000 0.572 285 H N 3.105 121.981 119.070 -0.323 0.000 2.848 285 H HA -0.043 4.513 4.556 0.000 0.000 0.341 285 H C 1.516 176.884 175.328 0.067 0.000 1.060 285 H CA 1.695 57.641 56.048 -0.169 0.000 1.444 285 H CB 1.639 31.355 29.762 -0.077 0.000 1.446 285 H HN 0.871 nan 8.280 nan 0.000 0.583 286 Q N 3.367 122.952 119.800 -0.358 0.000 2.234 286 Q HA -0.161 4.179 4.340 0.000 0.000 0.206 286 Q C 0.674 176.758 176.000 0.141 0.000 0.980 286 Q CA 1.720 57.469 55.803 -0.090 0.000 0.869 286 Q CB -0.033 28.601 28.738 -0.173 0.000 0.912 286 Q HN 0.733 nan 8.270 nan 0.000 0.436 287 E N 0.827 121.220 120.200 0.321 0.000 2.478 287 E HA 0.106 4.456 4.350 0.000 0.000 0.198 287 E C 0.117 176.843 176.600 0.211 0.000 1.046 287 E CA 0.089 56.658 56.400 0.282 0.000 0.870 287 E CB 0.176 30.058 29.700 0.302 0.000 0.818 287 E HN 0.473 nan 8.360 nan 0.000 0.527 288 A N 1.257 124.231 122.820 0.257 0.000 2.425 288 A HA 0.208 4.528 4.320 0.000 0.000 0.249 288 A C 0.162 177.780 177.584 0.056 0.000 1.084 288 A CA -0.079 52.042 52.037 0.140 0.000 0.781 288 A CB 0.528 19.620 19.000 0.154 0.000 1.019 288 A HN -0.051 nan 8.150 nan 0.000 0.490 289 T N 3.316 117.863 114.554 -0.011 0.000 2.767 289 T HA 0.498 4.848 4.350 0.000 0.000 0.284 289 T C -0.101 174.523 174.700 -0.127 0.000 0.973 289 T CA -0.109 61.958 62.100 -0.056 0.000 0.996 289 T CB 0.407 69.255 68.868 -0.033 0.000 0.927 289 T HN 0.438 nan 8.240 nan 0.000 0.456 290 L N 3.076 124.179 121.223 -0.200 0.000 2.312 290 L HA 0.449 4.789 4.340 0.000 0.000 0.281 290 L C 1.230 177.991 176.870 -0.180 0.000 1.070 290 L CA -0.858 53.822 54.840 -0.268 0.000 0.805 290 L CB 1.218 43.007 42.059 -0.451 0.000 1.174 290 L HN 0.735 nan 8.230 nan 0.000 0.434 291 S N 2.248 117.852 115.700 -0.161 0.000 2.606 291 S HA 0.113 4.583 4.470 0.000 0.000 0.257 291 S C 1.055 175.587 174.600 -0.112 0.000 1.327 291 S CA -0.338 57.792 58.200 -0.118 0.000 0.984 291 S CB 1.005 64.142 63.200 -0.104 0.000 0.941 291 S HN 0.719 nan 8.310 nan 0.000 0.576 292 R N -0.266 120.182 120.500 -0.086 0.000 2.073 292 R HA -0.070 4.270 4.340 0.000 0.000 0.234 292 R C 2.268 178.515 176.300 -0.088 0.000 1.134 292 R CA 1.676 57.729 56.100 -0.079 0.000 0.952 292 R CB -0.902 29.359 30.300 -0.065 0.000 0.850 292 R HN 0.609 nan 8.270 nan 0.000 0.433 293 V N 0.389 120.253 119.914 -0.083 0.000 2.358 293 V HA -0.138 3.982 4.120 0.000 0.000 0.246 293 V C 2.078 178.157 176.094 -0.025 0.000 1.047 293 V CA 2.056 64.325 62.300 -0.053 0.000 1.035 293 V CB -0.309 31.495 31.823 -0.030 0.000 0.658 293 V HN 0.528 nan 8.190 nan 0.000 0.452 294 A N 0.232 122.992 122.820 -0.099 0.000 1.877 294 A HA -0.223 4.097 4.320 0.000 0.000 0.216 294 A C 2.254 179.768 177.584 -0.118 0.000 1.186 294 A CA 1.931 53.879 52.037 -0.148 0.000 0.620 294 A CB -0.610 18.252 19.000 -0.230 0.000 0.822 294 A HN 0.601 nan 8.150 nan 0.000 0.443 295 R N -0.353 120.062 120.500 -0.141 0.000 2.091 295 R HA -0.114 4.226 4.340 0.000 0.000 0.238 295 R C 2.472 178.752 176.300 -0.034 0.000 1.136 295 R CA 1.318 57.349 56.100 -0.114 0.000 0.959 295 R CB -0.565 29.670 30.300 -0.108 0.000 0.856 295 R HN 0.513 nan 8.270 nan 0.000 0.437 296 A N 0.969 123.778 122.820 -0.018 0.000 1.908 296 A HA -0.224 4.096 4.320 0.000 0.000 0.218 296 A C 2.001 179.686 177.584 0.168 0.000 1.181 296 A CA 1.366 53.421 52.037 0.031 0.000 0.627 296 A CB -0.714 18.170 19.000 -0.193 0.000 0.818 296 A HN 0.379 nan 8.150 nan 0.000 0.445 297 F N 0.698 120.575 119.950 -0.122 0.000 2.069 297 F HA -0.199 4.328 4.527 0.000 0.000 0.298 297 F C 1.995 177.697 175.800 -0.164 0.000 1.113 297 F CA 1.898 59.593 58.000 -0.507 0.000 1.214 297 F CB -0.319 38.191 39.000 -0.817 0.000 0.978 297 F HN 0.197 nan 8.300 nan 0.000 0.474 298 I N 0.124 120.669 120.570 -0.043 0.000 2.208 298 I HA -0.326 3.844 4.170 0.000 0.000 0.245 298 I C 2.572 178.658 176.117 -0.051 0.000 1.097 298 I CA 1.490 62.750 61.300 -0.067 0.000 1.363 298 I CB -0.522 37.467 38.000 -0.018 0.000 1.051 298 I HN 0.098 nan 8.210 nan 0.000 0.413 299 R N -0.141 120.369 120.500 0.016 0.000 2.096 299 R HA -0.179 4.161 4.340 0.000 0.000 0.235 299 R C 2.355 178.700 176.300 0.074 0.000 1.127 299 R CA 1.552 57.683 56.100 0.051 0.000 0.968 299 R CB -0.498 29.854 30.300 0.088 0.000 0.861 299 R HN 0.254 nan 8.270 nan 0.000 0.440 300 F N 1.391 121.336 119.950 -0.008 0.000 2.102 300 F HA -0.200 4.327 4.527 0.000 0.000 0.298 300 F C 2.112 177.847 175.800 -0.108 0.000 1.105 300 F CA 1.573 59.590 58.000 0.027 0.000 1.239 300 F CB -0.103 39.034 39.000 0.229 0.000 0.991 300 F HN -0.172 nan 8.300 nan 0.000 0.474 301 V N -2.258 117.553 119.914 -0.171 0.000 3.461 301 V HA -0.028 4.092 4.120 0.000 0.000 0.267 301 V C 1.685 177.665 176.094 -0.191 0.000 1.186 301 V CA 1.535 63.678 62.300 -0.260 0.000 1.154 301 V CB -1.552 29.996 31.823 -0.458 0.000 0.802 301 V HN 0.491 nan 8.190 nan 0.000 0.474 302 T N -2.797 111.669 114.554 -0.146 0.000 3.065 302 T HA 0.712 5.062 4.350 0.000 0.000 0.252 302 T C 0.665 175.296 174.700 -0.116 0.000 1.099 302 T CA 0.641 62.683 62.100 -0.096 0.000 1.063 302 T CB 0.283 69.123 68.868 -0.046 0.000 0.948 302 T HN 1.793 nan 8.240 nan 0.000 0.506 303 A N 0.000 122.710 122.820 -0.184 0.000 2.254 303 A HA 0.000 4.320 4.320 0.000 0.000 0.244 303 A CA 0.000 51.911 52.037 -0.210 0.000 0.836 303 A CB 0.000 18.928 19.000 -0.119 0.000 0.831 303 A HN 0.000 nan 8.150 nan 0.000 0.486