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 1bqq_1_M DATA FIRST_RESID 114 DATA SEQUENCE IQGLKWQHNE ITFCIQNYTP KVGEYATYEA IRKAFRVWES ATPLRFREVP DATA SEQUENCE YAYIREGHEK QADIMIFFAE GFHGDSTPFD GEGGFLAHAY FPGPNIGGDT DATA SEQUENCE HFDSAEPWTV RNEDLNGNDI FLVAVHELGH ALGLEHSSDP SAIMAPFYQW DATA SEQUENCE MDTENFVLPD DDRRGIQQLY GGES 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 114 I HA 0.000 nan 4.170 nan 0.000 0.288 114 I C 0.000 176.033 176.117 -0.140 0.000 1.063 114 I CA 0.000 61.220 61.300 -0.133 0.000 1.566 114 I CB 0.000 37.950 38.000 -0.084 0.000 1.214 115 Q N 2.392 122.104 119.800 -0.147 0.000 2.489 115 Q HA -0.164 4.314 4.340 0.229 0.000 0.259 115 Q C 0.039 175.902 176.000 -0.229 0.000 0.934 115 Q CA 1.967 57.697 55.803 -0.123 0.000 1.131 115 Q CB -1.087 27.625 28.738 -0.044 0.000 1.472 115 Q HN 1.265 nan 8.270 nan 0.000 0.560 116 G N -2.624 105.894 108.800 -0.470 0.000 3.218 116 G HA2 0.595 4.693 3.960 0.229 0.000 0.143 116 G HA3 0.595 4.693 3.960 0.229 0.000 0.143 116 G C -0.703 173.633 174.900 -0.941 0.000 1.220 116 G CA 0.033 44.442 45.100 -1.152 0.000 1.382 116 G HN 0.226 nan 8.290 nan 0.000 0.682 117 L N -1.572 119.231 121.223 -0.699 0.000 3.155 117 L HA 0.737 5.215 4.340 0.229 0.000 0.227 117 L C -1.075 175.614 176.870 -0.301 0.000 1.287 117 L CA -0.657 53.918 54.840 -0.442 0.000 1.500 117 L CB 2.028 43.826 42.059 -0.435 0.000 1.649 117 L HN 0.627 nan 8.230 nan 0.000 0.487 118 K N -0.902 119.338 120.400 -0.266 0.000 2.675 118 K HA 0.251 4.709 4.320 0.229 0.000 0.280 118 K C -2.447 174.066 176.600 -0.144 0.000 0.993 118 K CA -0.605 55.559 56.287 -0.205 0.000 0.863 118 K CB 1.144 33.495 32.500 -0.248 0.000 1.438 118 K HN 0.304 nan 8.250 nan 0.000 0.389 119 W N 2.416 123.667 121.300 -0.081 0.000 2.436 119 W HA 0.315 5.108 4.660 0.222 0.000 0.347 119 W C 1.015 177.505 176.519 -0.047 0.000 1.136 119 W CA -0.196 57.116 57.345 -0.055 0.000 1.286 119 W CB 1.316 30.755 29.460 -0.036 0.000 1.253 119 W HN 0.433 nan 8.180 nan 0.000 0.617 120 Q N 2.315 122.252 119.800 0.228 0.000 2.280 120 Q HA 0.034 4.511 4.340 0.229 0.000 0.202 120 Q C -0.312 175.863 176.000 0.292 0.000 0.903 120 Q CA 0.468 56.404 55.803 0.221 0.000 0.948 120 Q CB -0.149 28.732 28.738 0.238 0.000 1.058 120 Q HN 0.551 nan 8.270 nan 0.000 0.493 121 H N -3.495 115.782 119.070 0.343 0.000 3.037 121 H HA 0.300 4.884 4.556 0.046 0.000 0.355 121 H C 0.051 175.409 175.328 0.049 0.000 1.263 121 H CA -0.721 55.433 56.048 0.177 0.000 1.129 121 H CB 0.712 30.544 29.762 0.118 0.000 1.861 121 H HN -0.252 nan 8.280 nan 0.000 0.546 122 N N 0.118 118.888 118.700 0.118 0.000 2.171 122 N HA -0.128 4.750 4.740 0.229 0.000 0.184 122 N C 0.103 175.543 175.510 -0.117 0.000 1.021 122 N CA 0.735 53.738 53.050 -0.079 0.000 0.854 122 N CB 0.417 38.872 38.487 -0.054 0.000 0.994 122 N HN 0.709 nan 8.380 nan 0.000 0.426 123 E N 0.966 121.163 120.200 -0.006 0.000 2.046 123 E HA 0.232 4.720 4.350 0.229 0.000 0.279 123 E C -0.964 175.669 176.600 0.054 0.000 0.989 123 E CA -0.256 56.118 56.400 -0.043 0.000 0.798 123 E CB 0.383 30.047 29.700 -0.060 0.000 1.086 123 E HN 0.152 nan 8.360 nan 0.000 0.399 124 I N 4.659 125.246 120.570 0.028 0.000 2.330 124 I HA 0.155 4.462 4.170 0.229 0.000 0.289 124 I C 0.245 176.429 176.117 0.110 0.000 1.001 124 I CA -0.485 60.832 61.300 0.027 0.000 1.193 124 I CB 1.708 39.653 38.000 -0.090 0.000 1.345 124 I HN 0.447 nan 8.210 nan 0.000 0.461 125 T N 6.036 120.603 114.554 0.022 0.000 2.868 125 T HA 0.505 4.993 4.350 0.229 0.000 0.292 125 T C -0.464 174.298 174.700 0.102 0.000 1.028 125 T CA -0.201 61.912 62.100 0.022 0.000 1.059 125 T CB 0.857 69.711 68.868 -0.023 0.000 0.991 125 T HN 0.441 nan 8.240 nan 0.000 0.531 126 F N -1.000 118.872 119.950 -0.129 0.000 2.654 126 F HA 0.659 5.318 4.527 0.220 0.000 0.308 126 F C -1.551 174.199 175.800 -0.084 0.000 1.108 126 F CA -1.640 56.289 58.000 -0.117 0.000 0.957 126 F CB 0.972 39.745 39.000 -0.379 0.000 1.309 126 F HN 0.765 nan 8.300 nan 0.000 0.446 127 C N 5.460 124.848 119.300 0.145 0.000 2.620 127 C HA 0.631 5.229 4.460 0.229 0.000 0.356 127 C C -0.665 174.482 174.990 0.261 0.000 1.082 127 C CA -0.707 58.314 59.018 0.006 0.000 1.293 127 C CB -0.278 27.493 27.740 0.053 0.000 1.836 127 C HN 0.787 nan 8.230 nan 0.000 0.453 128 I N 7.333 128.023 120.570 0.200 0.000 2.347 128 I HA 0.113 4.420 4.170 0.229 0.000 0.294 128 I C 1.385 177.742 176.117 0.399 0.000 1.090 128 I CA 0.234 61.735 61.300 0.334 0.000 1.314 128 I CB 0.964 39.099 38.000 0.224 0.000 1.423 128 I HN 0.724 nan 8.210 nan 0.000 0.503 129 Q N 5.559 125.664 119.800 0.508 0.000 2.050 129 Q HA -0.122 4.356 4.340 0.229 0.000 0.202 129 Q C 0.493 176.838 176.000 0.575 0.000 0.980 129 Q CA 1.301 57.398 55.803 0.491 0.000 0.840 129 Q CB -0.066 28.912 28.738 0.401 0.000 0.898 129 Q HN 0.851 nan 8.270 nan 0.000 0.424 130 N N -1.680 117.408 118.700 0.647 0.000 3.439 130 N HA 0.396 5.273 4.740 0.229 0.000 0.343 130 N C -1.183 174.706 175.510 0.632 0.000 1.597 130 N CA -0.765 52.676 53.050 0.652 0.000 0.733 130 N CB 1.062 39.784 38.487 0.391 0.000 1.973 130 N HN -0.031 nan 8.380 nan 0.000 0.646 131 Y N -2.538 117.778 120.300 0.027 0.000 2.665 131 Y HA 0.646 5.333 4.550 0.228 0.000 0.336 131 Y C -0.723 174.838 175.900 -0.564 0.000 1.085 131 Y CA -1.270 56.625 58.100 -0.341 0.000 1.096 131 Y CB 1.006 39.239 38.460 -0.379 0.000 1.301 131 Y HN 0.500 nan 8.280 nan 0.000 0.493 132 T N 1.854 115.975 114.554 -0.721 0.000 2.771 132 T HA 0.427 4.915 4.350 0.229 0.000 0.281 132 T C -2.240 172.304 174.700 -0.261 0.000 0.982 132 T CA -2.194 59.510 62.100 -0.659 0.000 0.978 132 T CB 0.980 69.349 68.868 -0.833 0.000 0.930 132 T HN 0.542 nan 8.240 nan 0.000 0.447 133 P HA 0.030 nan 4.420 nan 0.000 0.221 133 P C 1.106 178.400 177.300 -0.011 0.000 1.150 133 P CA 0.830 63.900 63.100 -0.051 0.000 0.800 133 P CB 0.200 31.858 31.700 -0.070 0.000 0.787 134 K N -0.724 119.672 120.400 -0.007 0.000 2.097 134 K HA -0.062 4.395 4.320 0.229 0.000 0.206 134 K C 1.689 178.303 176.600 0.024 0.000 1.049 134 K CA 1.365 57.668 56.287 0.027 0.000 0.933 134 K CB -0.665 31.877 32.500 0.071 0.000 0.717 134 K HN 0.103 nan 8.250 nan 0.000 0.442 135 V N -0.451 119.461 119.914 -0.003 0.000 2.602 135 V HA 0.228 4.486 4.120 0.229 0.000 0.235 135 V C 0.888 176.964 176.094 -0.030 0.000 1.087 135 V CA 0.688 62.979 62.300 -0.015 0.000 1.117 135 V CB 0.101 31.897 31.823 -0.044 0.000 0.820 135 V HN 0.544 nan 8.190 nan 0.000 0.490 136 G N -0.103 108.663 108.800 -0.055 0.000 2.348 136 G HA2 0.021 4.119 3.960 0.229 0.000 0.606 136 G HA3 0.021 4.119 3.960 0.229 0.000 0.606 136 G C -0.040 174.780 174.900 -0.132 0.000 1.466 136 G CA 0.172 45.255 45.100 -0.028 0.000 0.950 136 G HN 0.303 nan 8.290 nan 0.000 0.657 137 E N -0.054 120.004 120.200 -0.236 0.000 2.019 137 E HA -0.266 4.222 4.350 0.229 0.000 0.208 137 E C 2.007 178.207 176.600 -0.667 0.000 1.030 137 E CA 2.489 58.489 56.400 -0.668 0.000 0.856 137 E CB -0.288 28.868 29.700 -0.908 0.000 0.781 137 E HN 0.743 nan 8.360 nan 0.000 0.471 138 Y N 0.610 120.680 120.300 -0.383 0.000 2.151 138 Y HA -0.270 4.417 4.550 0.229 0.000 0.284 138 Y C 2.092 177.945 175.900 -0.078 0.000 1.166 138 Y CA 1.975 59.993 58.100 -0.137 0.000 1.163 138 Y CB -0.935 37.490 38.460 -0.060 0.000 0.974 138 Y HN 0.261 nan 8.280 nan 0.000 0.511 139 A N -0.829 121.892 122.820 -0.166 0.000 1.865 139 A HA -0.234 4.223 4.320 0.229 0.000 0.217 139 A C 2.293 179.762 177.584 -0.192 0.000 1.191 139 A CA 2.609 54.542 52.037 -0.173 0.000 0.623 139 A CB -1.449 17.504 19.000 -0.079 0.000 0.826 139 A HN 0.491 nan 8.150 nan 0.000 0.444 140 T N -0.940 113.485 114.554 -0.214 0.000 2.759 140 T HA -0.162 4.325 4.350 0.229 0.000 0.269 140 T C 1.797 176.492 174.700 -0.008 0.000 1.042 140 T CA 1.758 63.742 62.100 -0.194 0.000 1.140 140 T CB -0.431 68.248 68.868 -0.316 0.000 0.864 140 T HN 0.488 nan 8.240 nan 0.000 0.455 141 Y N 1.977 122.203 120.300 -0.124 0.000 2.133 141 Y HA -0.063 4.627 4.550 0.233 0.000 0.287 141 Y C 2.523 178.326 175.900 -0.162 0.000 1.134 141 Y CA 0.731 58.767 58.100 -0.106 0.000 1.133 141 Y CB -1.161 37.225 38.460 -0.124 0.000 0.987 141 Y HN 0.508 nan 8.280 nan 0.000 0.502 142 E N 0.007 120.094 120.200 -0.189 0.000 2.463 142 E HA -0.071 4.417 4.350 0.229 0.000 0.201 142 E C 1.797 178.337 176.600 -0.099 0.000 1.045 142 E CA 0.925 57.194 56.400 -0.219 0.000 0.872 142 E CB -0.188 29.255 29.700 -0.428 0.000 0.797 142 E HN 0.317 nan 8.360 nan 0.000 0.538 143 A N 1.045 123.838 122.820 -0.045 0.000 1.956 143 A HA 0.094 4.552 4.320 0.229 0.000 0.212 143 A C 2.090 179.778 177.584 0.173 0.000 1.188 143 A CA 0.203 52.258 52.037 0.030 0.000 0.675 143 A CB 0.033 19.035 19.000 0.003 0.000 0.845 143 A HN 0.209 nan 8.150 nan 0.000 0.455 144 I N 0.441 121.077 120.570 0.111 0.000 2.286 144 I HA -0.136 4.172 4.170 0.229 0.000 0.245 144 I C 2.421 178.650 176.117 0.186 0.000 1.104 144 I CA 1.232 62.595 61.300 0.106 0.000 1.397 144 I CB -1.320 36.780 38.000 0.166 0.000 1.072 144 I HN 0.337 nan 8.210 nan 0.000 0.417 145 R N 0.739 121.356 120.500 0.195 0.000 2.092 145 R HA -0.132 4.346 4.340 0.229 0.000 0.231 145 R C 2.227 178.654 176.300 0.212 0.000 1.119 145 R CA 0.917 57.135 56.100 0.197 0.000 0.970 145 R CB -0.317 30.079 30.300 0.160 0.000 0.864 145 R HN 0.292 nan 8.270 nan 0.000 0.440 146 K N 0.962 121.467 120.400 0.175 0.000 2.209 146 K HA -0.087 4.371 4.320 0.229 0.000 0.204 146 K C 1.958 178.795 176.600 0.396 0.000 1.048 146 K CA 1.243 57.636 56.287 0.177 0.000 0.940 146 K CB 0.000 32.471 32.500 -0.050 0.000 0.729 146 K HN 0.175 nan 8.250 nan 0.000 0.451 147 A N 0.389 123.438 122.820 0.382 0.000 1.897 147 A HA -0.048 4.410 4.320 0.229 0.000 0.215 147 A C 1.818 179.431 177.584 0.048 0.000 1.181 147 A CA 0.842 52.910 52.037 0.050 0.000 0.620 147 A CB -0.596 18.271 19.000 -0.222 0.000 0.821 147 A HN 0.291 nan 8.150 nan 0.000 0.443 148 F N -0.212 119.731 119.950 -0.011 0.000 2.075 148 F HA -0.130 4.532 4.527 0.226 0.000 0.297 148 F C 2.433 178.370 175.800 0.228 0.000 1.113 148 F CA 1.893 59.858 58.000 -0.059 0.000 1.218 148 F CB -0.411 38.319 39.000 -0.450 0.000 0.984 148 F HN 0.142 nan 8.300 nan 0.000 0.472 149 R N 0.555 121.301 120.500 0.410 0.000 2.165 149 R HA -0.241 4.236 4.340 0.229 0.000 0.254 149 R C 2.010 178.445 176.300 0.224 0.000 1.153 149 R CA 2.196 58.482 56.100 0.310 0.000 0.971 149 R CB -0.707 29.716 30.300 0.205 0.000 0.878 149 R HN 0.207 nan 8.270 nan 0.000 0.449 150 V N -0.596 119.387 119.914 0.114 0.000 2.255 150 V HA -0.284 3.973 4.120 0.229 0.000 0.247 150 V C 1.941 177.968 176.094 -0.111 0.000 1.051 150 V CA 2.262 64.528 62.300 -0.058 0.000 1.018 150 V CB -0.792 30.865 31.823 -0.277 0.000 0.641 150 V HN 0.490 nan 8.190 nan 0.000 0.445 151 W N 0.101 121.514 121.300 0.189 0.000 2.374 151 W HA -0.109 4.690 4.660 0.230 0.000 0.288 151 W C 2.526 179.202 176.519 0.261 0.000 1.218 151 W CA 1.277 58.756 57.345 0.223 0.000 1.245 151 W CB -0.267 29.331 29.460 0.230 0.000 1.126 151 W HN 0.224 nan 8.180 nan 0.000 0.545 152 E N 0.069 120.569 120.200 0.500 0.000 2.153 152 E HA -0.171 4.317 4.350 0.229 0.000 0.194 152 E C 2.024 178.684 176.600 0.100 0.000 0.988 152 E CA 1.501 58.030 56.400 0.214 0.000 0.811 152 E CB -0.081 29.737 29.700 0.197 0.000 0.746 152 E HN 0.170 nan 8.360 nan 0.000 0.466 153 S N -0.012 115.753 115.700 0.109 0.000 2.414 153 S HA -0.017 4.590 4.470 0.229 0.000 0.227 153 S C 1.801 176.433 174.600 0.054 0.000 1.022 153 S CA 0.737 58.972 58.200 0.059 0.000 0.958 153 S CB 0.303 63.531 63.200 0.047 0.000 0.797 153 S HN 0.322 nan 8.310 nan 0.000 0.493 154 A N 1.260 124.128 122.820 0.081 0.000 2.238 154 A HA 0.307 4.764 4.320 0.229 0.000 0.210 154 A C 1.169 178.833 177.584 0.132 0.000 1.179 154 A CA 0.684 52.775 52.037 0.089 0.000 0.827 154 A CB -0.082 18.962 19.000 0.074 0.000 0.856 154 A HN 0.507 nan 8.150 nan 0.000 0.488 155 T N -4.290 110.347 114.554 0.138 0.000 2.883 155 T HA 0.545 5.032 4.350 0.229 0.000 0.296 155 T C -3.096 171.612 174.700 0.014 0.000 1.117 155 T CA -1.592 60.584 62.100 0.126 0.000 1.006 155 T CB 2.052 71.041 68.868 0.201 0.000 1.191 155 T HN -0.087 nan 8.240 nan 0.000 0.508 156 P HA 0.316 nan 4.420 nan 0.000 0.235 156 P C -0.541 176.622 177.300 -0.229 0.000 1.725 156 P CA -0.234 62.810 63.100 -0.093 0.000 0.894 156 P CB -0.441 31.239 31.700 -0.033 0.000 1.704 157 L N -0.404 120.628 121.223 -0.320 0.000 2.322 157 L HA 0.622 5.100 4.340 0.229 0.000 0.269 157 L C 0.584 177.079 176.870 -0.624 0.000 1.012 157 L CA -1.151 53.374 54.840 -0.525 0.000 0.815 157 L CB 2.054 43.705 42.059 -0.680 0.000 1.295 157 L HN -0.114 nan 8.230 nan 0.000 0.438 158 R N 0.696 120.790 120.500 -0.677 0.000 2.628 158 R HA 0.640 5.118 4.340 0.229 0.000 0.288 158 R C -1.813 174.128 176.300 -0.598 0.000 0.980 158 R CA -0.493 55.278 56.100 -0.548 0.000 0.891 158 R CB 1.547 31.695 30.300 -0.253 0.000 1.188 158 R HN 0.335 nan 8.270 nan 0.000 0.450 159 F N 1.909 121.843 119.950 -0.027 0.000 2.492 159 F HA 0.574 5.238 4.527 0.227 0.000 0.327 159 F C 0.234 176.009 175.800 -0.042 0.000 1.079 159 F CA -0.841 57.134 58.000 -0.041 0.000 0.967 159 F CB 1.816 40.768 39.000 -0.079 0.000 1.169 159 F HN 0.226 nan 8.300 nan 0.000 0.472 160 R N 1.567 122.138 120.500 0.119 0.000 2.409 160 R HA 0.203 4.681 4.340 0.229 0.000 0.313 160 R C 0.758 176.877 176.300 -0.302 0.000 0.953 160 R CA -0.583 55.481 56.100 -0.060 0.000 0.849 160 R CB 2.139 32.387 30.300 -0.086 0.000 1.171 160 R HN 0.668 nan 8.270 nan 0.000 0.458 161 E N 3.017 122.917 120.200 -0.499 0.000 2.051 161 E HA -0.114 4.374 4.350 0.229 0.000 0.189 161 E C 1.469 177.689 176.600 -0.633 0.000 0.979 161 E CA 1.558 57.297 56.400 -1.100 0.000 0.803 161 E CB 0.148 29.357 29.700 -0.819 0.000 0.761 161 E HN 0.450 nan 8.360 nan 0.000 0.451 162 V N 0.585 120.278 119.914 -0.369 0.000 2.479 162 V HA -0.318 3.939 4.120 0.229 0.000 0.219 162 V C -1.189 174.772 176.094 -0.222 0.000 1.028 162 V CA 2.283 64.437 62.300 -0.243 0.000 1.079 162 V CB -3.281 28.441 31.823 -0.170 0.000 0.999 162 V HN 0.353 nan 8.190 nan 0.000 0.480 163 P HA 0.133 nan 4.420 nan 0.000 0.272 163 P C -1.234 176.024 177.300 -0.071 0.000 1.223 163 P CA 0.317 63.329 63.100 -0.146 0.000 0.784 163 P CB 0.433 32.011 31.700 -0.204 0.000 0.923 164 Y N 1.423 121.650 120.300 -0.123 0.000 2.526 164 Y HA 0.466 5.154 4.550 0.229 0.000 0.328 164 Y C -0.002 175.916 175.900 0.029 0.000 0.995 164 Y CA -1.880 56.177 58.100 -0.072 0.000 1.304 164 Y CB 0.505 38.929 38.460 -0.061 0.000 1.096 164 Y HN 0.541 nan 8.280 nan 0.000 0.499 165 A N 4.491 127.506 122.820 0.324 0.000 2.586 165 A HA 0.162 4.619 4.320 0.229 0.000 0.231 165 A C -0.590 177.142 177.584 0.247 0.000 1.055 165 A CA 0.982 53.169 52.037 0.250 0.000 0.756 165 A CB 0.118 19.275 19.000 0.261 0.000 0.988 165 A HN 0.931 nan 8.150 nan 0.000 0.509 166 Y N 0.573 120.902 120.300 0.049 0.000 3.140 166 Y HA 0.406 5.092 4.550 0.228 0.000 0.142 166 Y C 0.632 176.535 175.900 0.006 0.000 0.918 166 Y CA 0.707 58.810 58.100 0.005 0.000 1.896 166 Y CB 0.306 38.748 38.460 -0.030 0.000 1.328 166 Y HN 0.597 nan 8.280 nan 0.000 0.257 167 I N -0.294 120.296 120.570 0.034 0.000 3.604 167 I HA 0.049 4.357 4.170 0.229 0.000 0.383 167 I C -0.015 176.198 176.117 0.161 0.000 0.651 167 I CA 0.099 61.376 61.300 -0.039 0.000 1.127 167 I CB -0.382 37.449 38.000 -0.282 0.000 3.611 167 I HN 0.130 nan 8.210 nan 0.000 0.998 168 R N 2.038 122.790 120.500 0.421 0.000 2.758 168 R HA 0.011 4.488 4.340 0.229 0.000 0.263 168 R C 0.141 176.539 176.300 0.162 0.000 1.010 168 R CA 0.574 56.861 56.100 0.311 0.000 1.114 168 R CB 0.401 30.820 30.300 0.199 0.000 0.985 168 R HN 0.032 nan 8.270 nan 0.000 0.439 169 E N 2.141 122.407 120.200 0.111 0.000 2.028 169 E HA 0.226 4.714 4.350 0.229 0.000 0.266 169 E C -0.406 176.233 176.600 0.066 0.000 0.962 169 E CA -0.041 56.406 56.400 0.078 0.000 0.784 169 E CB 1.107 30.841 29.700 0.056 0.000 1.114 169 E HN 0.869 nan 8.360 nan 0.000 0.414 170 G N 3.388 112.240 108.800 0.088 0.000 4.611 170 G HA2 -0.087 4.011 3.960 0.229 0.000 0.220 170 G HA3 -0.087 4.011 3.960 0.229 0.000 0.220 170 G C -0.093 174.892 174.900 0.142 0.000 0.717 170 G CA -0.264 44.883 45.100 0.079 0.000 0.953 170 G HN 0.768 nan 8.290 nan 0.000 0.728 171 H N 0.103 119.192 119.070 0.032 0.000 3.275 171 H HA -0.144 4.546 4.556 0.224 0.000 0.306 171 H C 0.247 175.600 175.328 0.041 0.000 0.881 171 H CA 0.828 56.898 56.048 0.037 0.000 0.946 171 H CB 0.112 29.891 29.762 0.028 0.000 1.536 171 H HN 0.367 nan 8.280 nan 0.000 0.332 172 E N 3.934 124.220 120.200 0.143 0.000 2.713 172 E HA 0.053 4.541 4.350 0.229 0.000 0.201 172 E C 1.358 178.006 176.600 0.079 0.000 0.935 172 E CA -0.012 56.413 56.400 0.042 0.000 1.273 172 E CB 0.153 29.917 29.700 0.106 0.000 1.221 172 E HN 0.600 nan 8.360 nan 0.000 0.547 173 K N 1.308 121.830 120.400 0.203 0.000 3.017 173 K HA -0.036 4.422 4.320 0.229 0.000 0.359 173 K C -0.118 176.648 176.600 0.277 0.000 1.033 173 K CA 0.295 56.711 56.287 0.215 0.000 1.190 173 K CB 0.008 32.620 32.500 0.187 0.000 1.083 173 K HN -0.121 nan 8.250 nan 0.000 0.470 174 Q N -0.799 119.168 119.800 0.277 0.000 2.365 174 Q HA -0.224 4.253 4.340 0.229 0.000 0.371 174 Q C -1.047 175.179 176.000 0.376 0.000 1.294 174 Q CA 0.364 56.344 55.803 0.296 0.000 1.182 174 Q CB -1.401 27.453 28.738 0.193 0.000 1.382 174 Q HN 0.421 nan 8.270 nan 0.000 0.339 175 A N 1.396 124.357 122.820 0.236 0.000 3.150 175 A HA 0.327 4.784 4.320 0.229 0.000 0.328 175 A C 0.331 178.015 177.584 0.168 0.000 1.104 175 A CA -0.145 51.980 52.037 0.145 0.000 0.937 175 A CB 0.512 19.519 19.000 0.012 0.000 1.073 175 A HN 0.464 nan 8.150 nan 0.000 0.497 176 D N -0.660 119.875 120.400 0.225 0.000 2.979 176 D HA -0.203 4.574 4.640 0.229 0.000 0.208 176 D C -0.019 176.482 176.300 0.335 0.000 1.122 176 D CA 2.262 56.430 54.000 0.281 0.000 0.992 176 D CB -0.637 40.242 40.800 0.132 0.000 1.117 176 D HN 0.645 nan 8.370 nan 0.000 0.397 177 I N -0.172 120.580 120.570 0.303 0.000 2.750 177 I HA 0.057 4.364 4.170 0.229 0.000 0.283 177 I C -0.725 175.579 176.117 0.313 0.000 1.464 177 I CA -0.539 60.955 61.300 0.324 0.000 1.093 177 I CB 1.178 39.389 38.000 0.351 0.000 1.417 177 I HN -0.254 nan 8.210 nan 0.000 0.424 178 M N 7.069 126.835 119.600 0.276 0.000 2.336 178 M HA 0.632 5.250 4.480 0.229 0.000 0.342 178 M C -0.576 175.899 176.300 0.291 0.000 1.128 178 M CA -0.413 55.087 55.300 0.333 0.000 1.016 178 M CB 1.458 34.292 32.600 0.390 0.000 1.665 178 M HN 0.333 nan 8.290 nan 0.000 0.445 179 I N 4.399 125.196 120.570 0.378 0.000 2.512 179 I HA 0.592 4.900 4.170 0.229 0.000 0.287 179 I C -1.066 175.329 176.117 0.462 0.000 1.069 179 I CA -0.606 60.856 61.300 0.269 0.000 1.056 179 I CB 1.487 39.669 38.000 0.303 0.000 1.229 179 I HN 0.698 nan 8.210 nan 0.000 0.429 180 F N 3.427 123.577 119.950 0.333 0.000 2.715 180 F HA 0.733 5.396 4.527 0.227 0.000 0.318 180 F C -1.814 174.147 175.800 0.268 0.000 1.141 180 F CA -1.227 57.004 58.000 0.385 0.000 0.950 180 F CB 1.073 40.262 39.000 0.315 0.000 1.374 180 F HN 0.034 nan 8.300 nan 0.000 0.477 181 F N 1.200 121.394 119.950 0.408 0.000 2.470 181 F HA 0.902 5.567 4.527 0.229 0.000 0.329 181 F C 0.417 176.411 175.800 0.323 0.000 1.072 181 F CA -0.278 57.850 58.000 0.212 0.000 0.989 181 F CB 1.788 40.837 39.000 0.082 0.000 1.193 181 F HN 0.981 nan 8.300 nan 0.000 0.481 182 A N 1.607 124.614 122.820 0.311 0.000 2.467 182 A HA 0.708 5.165 4.320 0.229 0.000 0.301 182 A C -1.673 176.079 177.584 0.279 0.000 1.126 182 A CA -0.888 51.358 52.037 0.349 0.000 0.632 182 A CB 1.606 20.922 19.000 0.526 0.000 1.331 182 A HN 0.730 nan 8.150 nan 0.000 0.482 183 E N -0.436 120.007 120.200 0.405 0.000 2.314 183 E HA 0.576 5.064 4.350 0.229 0.000 0.272 183 E C 0.591 177.488 176.600 0.493 0.000 0.884 183 E CA -0.552 56.091 56.400 0.405 0.000 0.753 183 E CB 1.552 31.385 29.700 0.222 0.000 1.213 183 E HN 2.263 nan 8.360 nan 0.000 0.432 184 G N 2.533 111.629 108.800 0.495 0.000 2.684 184 G HA2 -0.396 3.702 3.960 0.229 0.000 0.332 184 G HA3 -0.396 3.702 3.960 0.229 0.000 0.332 184 G C -0.211 174.872 174.900 0.305 0.000 1.306 184 G CA 0.647 45.964 45.100 0.361 0.000 1.002 184 G HN 0.689 nan 8.290 nan 0.000 0.545 185 F N 4.118 124.142 119.950 0.123 0.000 2.538 185 F HA 0.385 5.050 4.527 0.231 0.000 0.382 185 F C 1.735 177.599 175.800 0.107 0.000 1.069 185 F CA 0.769 58.785 58.000 0.027 0.000 1.138 185 F CB 0.081 39.090 39.000 0.015 0.000 1.068 185 F HN 0.572 nan 8.300 nan 0.000 0.556 186 H N 4.076 122.831 119.070 -0.525 0.000 2.575 186 H HA 0.356 5.049 4.556 0.229 0.000 0.256 186 H C 0.961 176.021 175.328 -0.447 0.000 1.162 186 H CA 0.019 55.894 56.048 -0.289 0.000 0.969 186 H CB 0.069 29.880 29.762 0.080 0.000 1.796 186 H HN 0.818 nan 8.280 nan 0.000 0.607 187 G N 1.573 109.713 108.800 -1.099 0.000 2.131 187 G HA2 -0.229 3.868 3.960 0.229 0.000 0.201 187 G HA3 -0.229 3.868 3.960 0.229 0.000 0.201 187 G C -0.584 174.028 174.900 -0.482 0.000 1.000 187 G CA 0.207 44.901 45.100 -0.676 0.000 0.680 187 G HN 0.839 nan 8.290 nan 0.000 0.514 188 D N -2.560 117.452 120.400 -0.646 0.000 2.851 188 D HA 0.514 5.292 4.640 0.229 0.000 0.339 188 D C 1.020 177.223 176.300 -0.162 0.000 1.347 188 D CA 0.402 54.255 54.000 -0.245 0.000 0.888 188 D CB 0.132 40.912 40.800 -0.034 0.000 1.431 188 D HN 0.135 nan 8.370 nan 0.000 0.509 189 S N -1.168 114.524 115.700 -0.013 0.000 2.378 189 S HA -0.110 4.498 4.470 0.229 0.000 0.229 189 S C 0.957 175.462 174.600 -0.158 0.000 1.052 189 S CA 2.276 60.450 58.200 -0.043 0.000 1.084 189 S CB -0.771 62.425 63.200 -0.006 0.000 0.950 189 S HN 0.809 nan 8.310 nan 0.000 0.440 190 T N 1.149 115.523 114.554 -0.300 0.000 2.874 190 T HA 0.519 5.006 4.350 0.229 0.000 0.321 190 T C -2.942 171.575 174.700 -0.304 0.000 1.075 190 T CA -2.080 59.776 62.100 -0.406 0.000 0.966 190 T CB 1.634 70.005 68.868 -0.829 0.000 1.001 190 T HN 0.089 nan 8.240 nan 0.000 0.476 191 P HA 0.211 nan 4.420 nan 0.000 0.276 191 P C -0.235 177.185 177.300 0.200 0.000 1.253 191 P CA -0.543 62.560 63.100 0.004 0.000 0.766 191 P CB 0.232 32.016 31.700 0.141 0.000 0.845 192 F N 2.763 122.936 119.950 0.371 0.000 2.646 192 F HA -0.084 4.580 4.527 0.228 0.000 0.363 192 F C 1.625 177.468 175.800 0.072 0.000 1.143 192 F CA 0.866 58.920 58.000 0.090 0.000 1.356 192 F CB -0.176 38.804 39.000 -0.033 0.000 1.055 192 F HN 0.381 nan 8.300 nan 0.000 0.606 193 D N -0.859 119.637 120.400 0.160 0.000 2.395 193 D HA 0.419 5.196 4.640 0.229 0.000 0.213 193 D C 0.812 177.145 176.300 0.055 0.000 1.110 193 D CA 0.421 54.498 54.000 0.128 0.000 0.835 193 D CB 0.171 41.069 40.800 0.163 0.000 0.965 193 D HN 0.813 nan 8.370 nan 0.000 0.505 194 G N 0.342 109.149 108.800 0.013 0.000 2.549 194 G HA2 -0.193 3.904 3.960 0.229 0.000 0.404 194 G HA3 -0.193 3.904 3.960 0.229 0.000 0.404 194 G C -0.903 173.949 174.900 -0.079 0.000 1.292 194 G CA -0.933 44.156 45.100 -0.018 0.000 0.935 194 G HN 0.170 nan 8.290 nan 0.000 0.512 195 E N 1.232 121.385 120.200 -0.078 0.000 2.481 195 E HA 0.373 4.861 4.350 0.229 0.000 0.240 195 E C 0.935 177.476 176.600 -0.098 0.000 1.193 195 E CA 1.380 57.713 56.400 -0.112 0.000 0.955 195 E CB -0.366 29.282 29.700 -0.087 0.000 1.006 195 E HN 1.893 nan 8.360 nan 0.000 0.483 196 G N 1.685 110.404 108.800 -0.134 0.000 2.343 196 G HA2 0.237 4.334 3.960 0.229 0.000 0.562 196 G HA3 0.237 4.334 3.960 0.229 0.000 0.562 196 G C 0.296 175.156 174.900 -0.066 0.000 1.269 196 G CA -0.529 44.519 45.100 -0.087 0.000 1.011 196 G HN 0.927 nan 8.290 nan 0.000 0.498 197 G N -0.629 108.176 108.800 0.008 0.000 2.564 197 G HA2 0.276 4.374 3.960 0.229 0.000 0.273 197 G HA3 0.276 4.374 3.960 0.229 0.000 0.273 197 G C 0.493 175.444 174.900 0.086 0.000 1.242 197 G CA 1.034 46.180 45.100 0.077 0.000 0.951 197 G HN 2.398 nan 8.290 nan 0.000 0.564 198 F N 1.548 121.509 119.950 0.018 0.000 2.502 198 F HA 0.610 5.274 4.527 0.228 0.000 0.371 198 F C 1.380 177.216 175.800 0.060 0.000 1.083 198 F CA -0.430 57.578 58.000 0.013 0.000 1.174 198 F CB 0.214 39.208 39.000 -0.008 0.000 1.096 198 F HN 0.369 nan 8.300 nan 0.000 0.545 199 L N 4.274 125.452 121.223 -0.075 0.000 2.209 199 L HA 0.374 4.852 4.340 0.229 0.000 0.207 199 L C 1.122 177.975 176.870 -0.029 0.000 1.094 199 L CA 0.619 55.355 54.840 -0.173 0.000 0.790 199 L CB -0.707 41.252 42.059 -0.167 0.000 0.932 199 L HN 0.865 nan 8.230 nan 0.000 0.447 200 A N -1.087 121.853 122.820 0.200 0.000 2.586 200 A HA 0.669 5.126 4.320 0.229 0.000 0.290 200 A C -1.579 176.261 177.584 0.426 0.000 1.086 200 A CA -0.593 51.591 52.037 0.245 0.000 0.665 200 A CB 1.082 19.979 19.000 -0.172 0.000 1.279 200 A HN 0.282 nan 8.150 nan 0.000 0.423 201 H N -1.020 118.070 119.070 0.034 0.000 3.094 201 H HA 0.832 5.526 4.556 0.231 0.000 0.346 201 H C -1.131 174.024 175.328 -0.290 0.000 1.238 201 H CA -0.337 55.650 56.048 -0.102 0.000 1.209 201 H CB 1.053 30.736 29.762 -0.132 0.000 1.911 201 H HN 1.711 nan 8.280 nan 0.000 0.540 202 A N 2.107 124.693 122.820 -0.389 0.000 2.435 202 A HA 0.581 5.038 4.320 0.229 0.000 0.304 202 A C -1.808 175.483 177.584 -0.488 0.000 1.064 202 A CA -0.773 51.001 52.037 -0.438 0.000 0.727 202 A CB 1.425 20.270 19.000 -0.257 0.000 1.284 202 A HN 0.523 nan 8.150 nan 0.000 0.415 203 Y N 1.045 121.143 120.300 -0.337 0.000 2.304 203 Y HA 0.449 5.136 4.550 0.228 0.000 0.328 203 Y C 0.455 176.232 175.900 -0.206 0.000 1.123 203 Y CA 0.213 58.146 58.100 -0.278 0.000 1.218 203 Y CB 0.581 38.947 38.460 -0.157 0.000 1.207 203 Y HN 0.621 nan 8.280 nan 0.000 0.495 204 F N 3.705 123.634 119.950 -0.034 0.000 2.587 204 F HA 0.084 4.747 4.527 0.227 0.000 0.319 204 F C -1.736 173.946 175.800 -0.197 0.000 1.253 204 F CA -2.181 55.748 58.000 -0.118 0.000 1.345 204 F CB -0.521 38.398 39.000 -0.136 0.000 1.172 204 F HN 0.330 nan 8.300 nan 0.000 0.588 205 P HA 0.361 nan 4.420 nan 0.000 0.268 205 P C -0.445 176.531 177.300 -0.541 0.000 1.204 205 P CA 0.327 63.006 63.100 -0.702 0.000 0.768 205 P CB 0.507 31.674 31.700 -0.889 0.000 0.842 206 G N 3.017 111.424 108.800 -0.654 0.000 2.325 206 G HA2 0.317 4.415 3.960 0.229 0.000 0.297 206 G HA3 0.317 4.415 3.960 0.229 0.000 0.297 206 G C -3.360 171.427 174.900 -0.189 0.000 1.448 206 G CA -0.858 44.044 45.100 -0.330 0.000 0.838 206 G HN 0.236 nan 8.290 nan 0.000 0.579 207 P HA 0.161 nan 4.420 nan 0.000 0.272 207 P C 0.516 177.824 177.300 0.013 0.000 1.240 207 P CA 0.137 63.252 63.100 0.025 0.000 0.791 207 P CB 0.628 32.345 31.700 0.028 0.000 0.978 208 N N -0.161 118.571 118.700 0.054 0.000 1.170 208 N HA -0.304 4.573 4.740 0.229 0.000 0.121 208 N C 1.358 176.874 175.510 0.010 0.000 0.786 208 N CA 1.149 54.219 53.050 0.034 0.000 0.876 208 N CB -1.629 36.854 38.487 -0.006 0.000 1.094 208 N HN 0.510 nan 8.380 nan 0.000 0.586 209 I N 1.966 122.488 120.570 -0.080 0.000 2.730 209 I HA -0.153 4.155 4.170 0.229 0.000 0.266 209 I C 1.247 177.230 176.117 -0.224 0.000 1.228 209 I CA 1.436 62.605 61.300 -0.218 0.000 1.445 209 I CB -0.740 36.981 38.000 -0.464 0.000 1.102 209 I HN 0.495 nan 8.210 nan 0.000 0.464 210 G N 0.131 108.869 108.800 -0.103 0.000 2.367 210 G HA2 0.393 4.491 3.960 0.229 0.000 0.280 210 G HA3 0.393 4.491 3.960 0.229 0.000 0.280 210 G C 0.842 175.757 174.900 0.025 0.000 1.175 210 G CA 0.230 45.290 45.100 -0.066 0.000 1.001 210 G HN 0.597 nan 8.290 nan 0.000 0.437 211 G N 2.528 111.393 108.800 0.107 0.000 2.201 211 G HA2 -0.229 3.869 3.960 0.229 0.000 0.212 211 G HA3 -0.229 3.869 3.960 0.229 0.000 0.212 211 G C 0.072 175.056 174.900 0.140 0.000 0.994 211 G CA -0.059 45.180 45.100 0.232 0.000 0.644 211 G HN 0.722 nan 8.290 nan 0.000 0.508 212 D N 1.670 122.108 120.400 0.063 0.000 2.346 212 D HA 0.485 5.263 4.640 0.229 0.000 0.260 212 D C 0.673 176.696 176.300 -0.461 0.000 1.252 212 D CA 1.110 55.052 54.000 -0.097 0.000 0.895 212 D CB 1.171 41.960 40.800 -0.018 0.000 1.097 212 D HN 0.240 nan 8.370 nan 0.000 0.489 213 T N 2.481 116.725 114.554 -0.517 0.000 2.829 213 T HA 0.418 4.906 4.350 0.229 0.000 0.282 213 T C -0.712 173.368 174.700 -1.035 0.000 0.990 213 T CA -0.595 61.066 62.100 -0.732 0.000 1.028 213 T CB 0.371 68.936 68.868 -0.504 0.000 0.951 213 T HN 0.370 nan 8.240 nan 0.000 0.460 214 H N 2.695 121.284 119.070 -0.802 0.000 2.547 214 H HA 0.512 5.207 4.556 0.231 0.000 0.342 214 H C -0.981 173.883 175.328 -0.773 0.000 1.048 214 H CA -0.743 54.798 56.048 -0.846 0.000 1.204 214 H CB 1.044 30.347 29.762 -0.765 0.000 1.493 214 H HN 0.468 nan 8.280 nan 0.000 0.511 215 F N 1.065 120.647 119.950 -0.613 0.000 2.422 215 F HA 0.135 4.798 4.527 0.228 0.000 0.333 215 F C 0.585 175.837 175.800 -0.914 0.000 1.095 215 F CA -0.713 56.788 58.000 -0.831 0.000 1.038 215 F CB 1.106 39.004 39.000 -1.838 0.000 1.156 215 F HN 0.518 nan 8.300 nan 0.000 0.483 216 D N 1.102 121.141 120.400 -0.601 0.000 2.325 216 D HA 0.117 4.895 4.640 0.229 0.000 0.251 216 D C 0.620 176.966 176.300 0.076 0.000 1.196 216 D CA 0.261 53.748 54.000 -0.855 0.000 0.866 216 D CB 1.256 41.589 40.800 -0.780 0.000 1.101 216 D HN 0.436 nan 8.370 nan 0.000 0.476 217 S N 2.337 118.085 115.700 0.081 0.000 2.515 217 S HA -0.052 4.556 4.470 0.229 0.000 0.231 217 S C 1.777 176.468 174.600 0.151 0.000 0.987 217 S CA 0.620 59.013 58.200 0.321 0.000 0.936 217 S CB 0.233 63.560 63.200 0.211 0.000 0.766 217 S HN 0.627 nan 8.310 nan 0.000 0.528 218 A N 1.417 124.230 122.820 -0.012 0.000 1.970 218 A HA 0.035 4.492 4.320 0.229 0.000 0.216 218 A C 0.914 178.387 177.584 -0.186 0.000 1.170 218 A CA 0.516 52.507 52.037 -0.076 0.000 0.645 218 A CB -0.114 18.834 19.000 -0.086 0.000 0.816 218 A HN 0.310 nan 8.150 nan 0.000 0.447 219 E N 1.040 121.010 120.200 -0.382 0.000 2.413 219 E HA 0.108 4.596 4.350 0.229 0.000 0.263 219 E C -2.409 173.804 176.600 -0.646 0.000 1.015 219 E CA -2.161 53.839 56.400 -0.667 0.000 0.916 219 E CB -0.165 28.800 29.700 -1.224 0.000 0.947 219 E HN 0.270 nan 8.360 nan 0.000 0.440 220 P HA 0.041 nan 4.420 nan 0.000 0.252 220 P C -0.626 176.557 177.300 -0.194 0.000 1.727 220 P CA -0.208 62.760 63.100 -0.221 0.000 1.134 220 P CB -0.480 31.134 31.700 -0.142 0.000 1.876 221 W N 1.992 123.275 121.300 -0.029 0.000 2.158 221 W HA 0.281 5.080 4.660 0.232 0.000 0.339 221 W C 1.204 177.714 176.519 -0.015 0.000 1.294 221 W CA 0.463 57.793 57.345 -0.026 0.000 1.231 221 W CB 0.753 30.200 29.460 -0.022 0.000 1.143 221 W HN 0.180 nan 8.180 nan 0.000 0.571 222 T N 0.975 115.713 114.554 0.308 0.000 2.792 222 T HA 0.606 5.093 4.350 0.229 0.000 0.303 222 T C -1.339 173.464 174.700 0.172 0.000 1.310 222 T CA -0.667 61.544 62.100 0.185 0.000 1.007 222 T CB 0.944 69.905 68.868 0.155 0.000 1.335 222 T HN 0.515 nan 8.240 nan 0.000 0.504 223 V N 0.386 120.372 119.914 0.120 0.000 3.087 223 V HA 0.764 5.022 4.120 0.229 0.000 0.306 223 V C -0.403 175.741 176.094 0.084 0.000 1.187 223 V CA -1.307 61.047 62.300 0.090 0.000 0.999 223 V CB 1.576 33.416 31.823 0.028 0.000 1.049 223 V HN 1.080 nan 8.190 nan 0.000 0.431 224 R N 2.642 123.187 120.500 0.074 0.000 3.333 224 R HA -0.176 4.302 4.340 0.229 0.000 0.256 224 R C 0.561 176.936 176.300 0.124 0.000 1.010 224 R CA 0.777 56.925 56.100 0.079 0.000 0.680 224 R CB -1.980 28.343 30.300 0.039 0.000 1.102 224 R HN 1.010 nan 8.270 nan 0.000 0.440 225 N N -0.566 118.249 118.700 0.191 0.000 2.661 225 N HA -0.253 4.624 4.740 0.229 0.000 0.249 225 N C 0.695 176.282 175.510 0.128 0.000 1.142 225 N CA 1.513 54.690 53.050 0.212 0.000 0.727 225 N CB -0.219 38.416 38.487 0.247 0.000 1.099 225 N HN 0.568 nan 8.380 nan 0.000 0.558 226 E N 0.695 120.958 120.200 0.105 0.000 2.031 226 E HA -0.118 4.370 4.350 0.229 0.000 0.193 226 E C 0.569 177.211 176.600 0.069 0.000 0.994 226 E CA 1.152 57.595 56.400 0.073 0.000 0.800 226 E CB -0.085 29.653 29.700 0.062 0.000 0.752 226 E HN 0.453 nan 8.360 nan 0.000 0.447 227 D N -0.381 120.070 120.400 0.086 0.000 2.349 227 D HA 0.168 4.946 4.640 0.229 0.000 0.232 227 D C 0.430 176.790 176.300 0.100 0.000 1.071 227 D CA -0.143 53.902 54.000 0.074 0.000 0.832 227 D CB 0.872 41.711 40.800 0.065 0.000 1.086 227 D HN -0.124 nan 8.370 nan 0.000 0.504 228 L N 3.686 124.950 121.223 0.068 0.000 2.592 228 L HA 0.086 4.564 4.340 0.229 0.000 0.227 228 L C 2.177 179.089 176.870 0.069 0.000 1.127 228 L CA -0.158 54.721 54.840 0.065 0.000 0.884 228 L CB -0.378 41.670 42.059 -0.018 0.000 1.065 228 L HN 0.529 nan 8.230 nan 0.000 0.457 229 N N 1.243 119.976 118.700 0.056 0.000 2.036 229 N HA -0.109 4.768 4.740 0.229 0.000 0.195 229 N C 0.795 176.366 175.510 0.102 0.000 1.037 229 N CA 1.833 54.911 53.050 0.046 0.000 0.855 229 N CB 0.315 38.809 38.487 0.012 0.000 1.033 229 N HN 0.347 nan 8.380 nan 0.000 0.423 230 G N -1.510 107.364 108.800 0.123 0.000 2.356 230 G HA2 0.065 4.163 3.960 0.229 0.000 0.288 230 G HA3 0.065 4.163 3.960 0.229 0.000 0.288 230 G C -1.501 173.423 174.900 0.040 0.000 1.302 230 G CA -0.203 45.034 45.100 0.228 0.000 0.887 230 G HN 0.325 nan 8.290 nan 0.000 0.521 231 N N 0.350 118.946 118.700 -0.174 0.000 2.729 231 N HA -0.117 4.760 4.740 0.229 0.000 0.259 231 N C -1.011 174.585 175.510 0.142 0.000 1.119 231 N CA 1.145 53.942 53.050 -0.420 0.000 0.679 231 N CB -0.600 37.458 38.487 -0.714 0.000 0.892 231 N HN 0.752 nan 8.380 nan 0.000 0.558 232 D N 1.519 122.100 120.400 0.300 0.000 2.325 232 D HA 0.137 4.914 4.640 0.229 0.000 0.251 232 D C 1.769 178.288 176.300 0.365 0.000 1.196 232 D CA -0.404 53.809 54.000 0.356 0.000 0.866 232 D CB 0.748 41.751 40.800 0.340 0.000 1.101 232 D HN 0.494 nan 8.370 nan 0.000 0.476 233 I N 2.370 123.104 120.570 0.274 0.000 2.761 233 I HA -0.227 4.080 4.170 0.229 0.000 0.266 233 I C 1.143 177.184 176.117 -0.127 0.000 1.239 233 I CA 1.012 62.199 61.300 -0.190 0.000 1.451 233 I CB -0.136 37.571 38.000 -0.488 0.000 1.096 233 I HN 0.209 nan 8.210 nan 0.000 0.465 234 F N 1.367 121.269 119.950 -0.080 0.000 2.147 234 F HA 0.033 4.697 4.527 0.228 0.000 0.291 234 F C 1.951 177.703 175.800 -0.081 0.000 1.093 234 F CA 1.126 59.057 58.000 -0.115 0.000 1.263 234 F CB -0.205 38.716 39.000 -0.133 0.000 1.036 234 F HN -0.063 nan 8.300 nan 0.000 0.481 235 L N 0.066 121.255 121.223 -0.057 0.000 2.265 235 L HA -0.107 4.371 4.340 0.229 0.000 0.215 235 L C 2.258 179.152 176.870 0.040 0.000 1.117 235 L CA 0.940 55.718 54.840 -0.103 0.000 0.782 235 L CB -1.626 40.543 42.059 0.183 0.000 0.914 235 L HN 0.109 nan 8.230 nan 0.000 0.441 236 V N -0.669 119.327 119.914 0.136 0.000 2.649 236 V HA -0.042 4.216 4.120 0.229 0.000 0.248 236 V C 2.587 178.822 176.094 0.235 0.000 1.054 236 V CA 1.122 63.573 62.300 0.252 0.000 1.073 236 V CB -0.432 31.663 31.823 0.454 0.000 0.699 236 V HN 0.414 nan 8.190 nan 0.000 0.463 237 A N 0.213 123.056 122.820 0.039 0.000 1.897 237 A HA -0.104 4.354 4.320 0.229 0.000 0.215 237 A C 2.292 179.815 177.584 -0.101 0.000 1.181 237 A CA 1.765 53.818 52.037 0.027 0.000 0.620 237 A CB -0.555 18.348 19.000 -0.162 0.000 0.821 237 A HN 0.335 nan 8.150 nan 0.000 0.443 238 V N -0.215 119.523 119.914 -0.292 0.000 2.490 238 V HA -0.289 3.969 4.120 0.229 0.000 0.250 238 V C 2.389 178.614 176.094 0.218 0.000 1.061 238 V CA 2.437 64.642 62.300 -0.158 0.000 1.064 238 V CB -1.248 30.158 31.823 -0.694 0.000 0.670 238 V HN 0.868 nan 8.190 nan 0.000 0.461 239 H N 0.250 119.338 119.070 0.031 0.000 2.307 239 H HA -0.131 4.563 4.556 0.230 0.000 0.303 239 H C 2.348 177.621 175.328 -0.092 0.000 1.073 239 H CA 1.818 57.898 56.048 0.052 0.000 1.338 239 H CB 0.178 29.982 29.762 0.069 0.000 1.389 239 H HN 0.299 nan 8.280 nan 0.000 0.503 240 E N 0.626 120.932 120.200 0.177 0.000 2.058 240 E HA -0.121 4.367 4.350 0.229 0.000 0.194 240 E C 2.109 178.597 176.600 -0.186 0.000 0.997 240 E CA 1.300 57.722 56.400 0.036 0.000 0.801 240 E CB -0.205 29.440 29.700 -0.093 0.000 0.746 240 E HN 0.559 nan 8.360 nan 0.000 0.450 241 L N -0.802 120.233 121.223 -0.312 0.000 2.551 241 L HA 0.055 4.533 4.340 0.229 0.000 0.228 241 L C 2.102 178.446 176.870 -0.878 0.000 1.153 241 L CA 0.565 55.060 54.840 -0.574 0.000 0.851 241 L CB -0.368 41.210 42.059 -0.802 0.000 0.959 241 L HN 0.182 nan 8.230 nan 0.000 0.451 242 G N -0.971 107.357 108.800 -0.786 0.000 2.394 242 G HA2 -0.200 3.898 3.960 0.229 0.000 0.214 242 G HA3 -0.200 3.898 3.960 0.229 0.000 0.214 242 G C 1.388 175.951 174.900 -0.561 0.000 1.176 242 G CA 0.231 44.698 45.100 -1.055 0.000 0.786 242 G HN 0.310 nan 8.290 nan 0.000 0.533 243 H N 1.092 119.967 119.070 -0.325 0.000 2.293 243 H HA 0.004 4.697 4.556 0.227 0.000 0.300 243 H C 2.961 178.252 175.328 -0.061 0.000 1.082 243 H CA 1.220 57.157 56.048 -0.185 0.000 1.308 243 H CB -0.776 28.787 29.762 -0.331 0.000 1.375 243 H HN 0.346 nan 8.280 nan 0.000 0.495 244 A N 0.760 123.581 122.820 0.002 0.000 2.139 244 A HA -0.110 4.347 4.320 0.229 0.000 0.221 244 A C 2.508 180.278 177.584 0.310 0.000 1.159 244 A CA 1.117 53.217 52.037 0.106 0.000 0.662 244 A CB -0.711 18.312 19.000 0.039 0.000 0.796 244 A HN 0.324 nan 8.150 nan 0.000 0.463 245 L N -2.911 118.402 121.223 0.151 0.000 2.408 245 L HA 0.303 4.781 4.340 0.229 0.000 0.215 245 L C 1.694 178.656 176.870 0.153 0.000 1.081 245 L CA 0.712 55.729 54.840 0.294 0.000 0.840 245 L CB 0.104 42.193 42.059 0.050 0.000 1.002 245 L HN 0.518 nan 8.230 nan 0.000 0.468 246 G N -0.285 108.567 108.800 0.087 0.000 2.234 246 G HA2 -0.114 3.984 3.960 0.229 0.000 0.153 246 G HA3 -0.114 3.984 3.960 0.229 0.000 0.153 246 G C 0.015 174.879 174.900 -0.060 0.000 1.013 246 G CA -0.680 44.395 45.100 -0.042 0.000 0.712 246 G HN 0.019 nan 8.290 nan 0.000 0.491 247 L N 1.576 122.826 121.223 0.044 0.000 2.418 247 L HA 0.547 5.025 4.340 0.229 0.000 0.265 247 L C 0.786 177.761 176.870 0.175 0.000 1.143 247 L CA -0.681 54.169 54.840 0.017 0.000 0.809 247 L CB 0.915 42.919 42.059 -0.091 0.000 1.124 247 L HN 0.423 nan 8.230 nan 0.000 0.456 248 E N 1.019 121.268 120.200 0.082 0.000 2.232 248 E HA 0.278 4.766 4.350 0.229 0.000 0.264 248 E C -0.798 175.839 176.600 0.062 0.000 0.973 248 E CA -0.686 55.784 56.400 0.115 0.000 0.849 248 E CB 0.750 30.495 29.700 0.076 0.000 1.198 248 E HN 0.484 nan 8.360 nan 0.000 0.407 249 H N 0.011 119.182 119.070 0.168 0.000 2.730 249 H HA 0.299 4.994 4.556 0.231 0.000 0.376 249 H C 0.066 175.439 175.328 0.075 0.000 1.299 249 H CA 0.493 56.607 56.048 0.109 0.000 1.447 249 H CB 0.826 30.672 29.762 0.139 0.000 1.493 249 H HN 0.628 nan 8.280 nan 0.000 0.619 250 S N -0.452 115.381 115.700 0.222 0.000 2.570 250 S HA 0.228 4.836 4.470 0.229 0.000 0.286 250 S C 0.292 174.965 174.600 0.121 0.000 1.099 250 S CA -0.871 57.411 58.200 0.138 0.000 0.913 250 S CB 2.063 65.327 63.200 0.105 0.000 1.085 250 S HN 0.552 nan 8.310 nan 0.000 0.480 251 S N 0.591 116.349 115.700 0.097 0.000 2.527 251 S HA 0.076 4.684 4.470 0.229 0.000 0.222 251 S C 0.311 174.958 174.600 0.079 0.000 0.985 251 S CA 0.390 58.642 58.200 0.087 0.000 0.921 251 S CB -0.463 62.778 63.200 0.069 0.000 0.772 251 S HN 0.868 nan 8.310 nan 0.000 0.529 252 D N 1.751 122.195 120.400 0.074 0.000 2.345 252 D HA 0.162 4.939 4.640 0.229 0.000 0.247 252 D C -1.160 175.185 176.300 0.074 0.000 1.108 252 D CA -1.957 52.080 54.000 0.063 0.000 0.894 252 D CB 1.167 41.998 40.800 0.051 0.000 1.203 252 D HN -0.031 nan 8.370 nan 0.000 0.430 253 P HA -0.085 nan 4.420 nan 0.000 0.217 253 P C 0.451 177.787 177.300 0.059 0.000 1.154 253 P CA 0.638 63.778 63.100 0.067 0.000 0.841 253 P CB -0.011 31.718 31.700 0.048 0.000 0.788 254 S N -0.890 114.835 115.700 0.042 0.000 2.859 254 S HA 0.447 5.055 4.470 0.229 0.000 0.245 254 S C 0.783 175.401 174.600 0.031 0.000 1.008 254 S CA -0.533 57.683 58.200 0.028 0.000 1.089 254 S CB -0.956 62.251 63.200 0.012 0.000 0.798 254 S HN 0.207 nan 8.310 nan 0.000 0.477 255 A N 0.704 123.559 122.820 0.059 0.000 2.337 255 A HA 0.738 5.195 4.320 0.229 0.000 0.329 255 A C 0.601 178.251 177.584 0.110 0.000 1.146 255 A CA -0.866 51.215 52.037 0.072 0.000 0.800 255 A CB 0.688 19.736 19.000 0.080 0.000 1.220 255 A HN 0.430 nan 8.150 nan 0.000 0.472 256 I N 1.227 121.868 120.570 0.118 0.000 2.716 256 I HA -0.085 4.222 4.170 0.229 0.000 0.259 256 I C 1.258 177.484 176.117 0.181 0.000 1.172 256 I CA 0.649 62.054 61.300 0.176 0.000 1.478 256 I CB 0.175 38.286 38.000 0.185 0.000 1.104 256 I HN 0.613 nan 8.210 nan 0.000 0.439 257 M N 0.769 120.405 119.600 0.061 0.000 2.492 257 M HA 0.117 4.735 4.480 0.229 0.000 0.262 257 M C 1.153 177.538 176.300 0.141 0.000 1.090 257 M CA 0.204 55.423 55.300 -0.134 0.000 1.110 257 M CB -1.256 31.290 32.600 -0.089 0.000 1.407 257 M HN 0.122 nan 8.290 nan 0.000 0.470 258 A N 2.504 125.456 122.820 0.220 0.000 2.484 258 A HA 0.247 4.704 4.320 0.229 0.000 0.268 258 A C -1.035 176.684 177.584 0.225 0.000 1.114 258 A CA -1.052 51.108 52.037 0.205 0.000 0.780 258 A CB -0.433 18.664 19.000 0.161 0.000 1.061 258 A HN 0.224 nan 8.150 nan 0.000 0.505 259 P HA -0.247 nan 4.420 nan 0.000 0.221 259 P C 0.310 177.427 177.300 -0.306 0.000 1.160 259 P CA 1.339 64.209 63.100 -0.383 0.000 0.933 259 P CB -0.271 30.917 31.700 -0.854 0.000 0.793 260 F N -0.548 119.398 119.950 -0.006 0.000 2.533 260 F HA 0.108 4.773 4.527 0.231 0.000 0.378 260 F C 1.320 177.167 175.800 0.078 0.000 1.070 260 F CA -0.389 57.635 58.000 0.040 0.000 1.172 260 F CB -0.981 38.037 39.000 0.031 0.000 1.085 260 F HN -0.062 nan 8.300 nan 0.000 0.552 261 Y N 4.880 125.287 120.300 0.179 0.000 2.597 261 Y HA 0.282 4.969 4.550 0.229 0.000 0.336 261 Y C -0.086 175.903 175.900 0.149 0.000 1.216 261 Y CA -0.411 57.764 58.100 0.125 0.000 1.463 261 Y CB 0.373 38.882 38.460 0.081 0.000 1.303 261 Y HN 0.683 nan 8.280 nan 0.000 0.576 262 Q N 4.574 123.902 119.800 -0.786 0.000 2.352 262 Q HA 0.201 4.679 4.340 0.229 0.000 0.270 262 Q C -1.580 174.126 176.000 -0.490 0.000 1.006 262 Q CA -1.016 54.496 55.803 -0.483 0.000 0.880 262 Q CB 0.634 29.302 28.738 -0.117 0.000 1.392 262 Q HN 0.785 nan 8.270 nan 0.000 0.401 263 W N 3.942 125.024 121.300 -0.363 0.000 2.226 263 W HA 0.357 5.156 4.660 0.232 0.000 0.352 263 W C -0.700 175.784 176.519 -0.059 0.000 1.277 263 W CA 0.776 58.033 57.345 -0.146 0.000 1.305 263 W CB 0.713 30.158 29.460 -0.026 0.000 1.193 263 W HN 0.802 nan 8.180 nan 0.000 0.596 264 M N 4.420 123.364 119.600 -1.094 0.000 2.400 264 M HA 0.046 4.663 4.480 0.229 0.000 0.241 264 M C -1.355 174.187 176.300 -1.262 0.000 0.946 264 M CA -0.718 53.958 55.300 -1.039 0.000 0.815 264 M CB 0.395 32.809 32.600 -0.311 0.000 2.182 264 M HN 0.491 nan 8.290 nan 0.000 0.487 265 D N 1.802 121.377 120.400 -1.375 0.000 2.583 265 D HA 0.076 4.853 4.640 0.229 0.000 0.232 265 D C 0.523 176.724 176.300 -0.164 0.000 1.128 265 D CA 1.217 54.868 54.000 -0.582 0.000 0.859 265 D CB 1.010 41.690 40.800 -0.201 0.000 1.169 265 D HN 0.659 nan 8.370 nan 0.000 0.481 266 T N 2.752 117.266 114.554 -0.066 0.000 2.983 266 T HA -0.035 4.452 4.350 0.229 0.000 0.250 266 T C 1.321 176.007 174.700 -0.022 0.000 1.037 266 T CA 0.408 62.527 62.100 0.033 0.000 1.142 266 T CB -0.067 68.779 68.868 -0.037 0.000 0.876 266 T HN 0.361 nan 8.240 nan 0.000 0.455 267 E N 1.806 121.973 120.200 -0.055 0.000 2.268 267 E HA 0.009 4.497 4.350 0.229 0.000 0.195 267 E C 0.925 177.527 176.600 0.003 0.000 0.995 267 E CA 0.840 57.205 56.400 -0.059 0.000 0.836 267 E CB -0.138 29.535 29.700 -0.045 0.000 0.763 267 E HN 0.430 nan 8.360 nan 0.000 0.491 268 N N -0.757 117.963 118.700 0.033 0.000 2.275 268 N HA 0.127 5.005 4.740 0.229 0.000 0.236 268 N C -0.639 174.897 175.510 0.043 0.000 1.154 268 N CA -0.294 52.773 53.050 0.029 0.000 0.866 268 N CB 0.215 38.709 38.487 0.012 0.000 1.093 268 N HN 0.028 nan 8.380 nan 0.000 0.515 269 F N 1.212 121.135 119.950 -0.046 0.000 2.545 269 F HA 0.273 4.937 4.527 0.228 0.000 0.348 269 F C -0.027 175.756 175.800 -0.028 0.000 1.163 269 F CA 0.107 58.093 58.000 -0.025 0.000 1.331 269 F CB 0.562 39.606 39.000 0.074 0.000 1.138 269 F HN -0.239 nan 8.300 nan 0.000 0.602 270 V N 7.261 126.550 119.914 -1.042 0.000 2.653 270 V HA 0.137 4.395 4.120 0.229 0.000 0.298 270 V C -0.670 174.855 176.094 -0.947 0.000 1.097 270 V CA -1.033 60.858 62.300 -0.682 0.000 0.908 270 V CB 1.489 33.112 31.823 -0.334 0.000 1.024 270 V HN 0.812 nan 8.190 nan 0.000 0.435 271 L N 8.179 129.036 121.223 -0.609 0.000 2.667 271 L HA 0.149 4.627 4.340 0.229 0.000 0.278 271 L C -1.927 174.784 176.870 -0.265 0.000 1.217 271 L CA -0.089 54.538 54.840 -0.354 0.000 0.935 271 L CB 0.588 42.525 42.059 -0.203 0.000 1.193 271 L HN 0.439 nan 8.230 nan 0.000 0.493 272 P HA 0.050 nan 4.420 nan 0.000 0.270 272 P C -0.130 177.130 177.300 -0.065 0.000 1.223 272 P CA -0.297 62.728 63.100 -0.125 0.000 0.785 272 P CB 0.576 32.229 31.700 -0.078 0.000 0.923 273 D N 0.656 121.029 120.400 -0.045 0.000 2.108 273 D HA -0.215 4.563 4.640 0.229 0.000 0.190 273 D C 1.159 177.462 176.300 0.006 0.000 0.995 273 D CA 2.006 55.995 54.000 -0.018 0.000 0.834 273 D CB -0.932 39.860 40.800 -0.014 0.000 0.967 273 D HN 0.567 nan 8.370 nan 0.000 0.446 274 D N -0.104 120.304 120.400 0.013 0.000 2.393 274 D HA -0.158 4.620 4.640 0.229 0.000 0.220 274 D C 0.866 177.195 176.300 0.049 0.000 0.974 274 D CA 1.014 55.032 54.000 0.030 0.000 0.931 274 D CB -0.016 40.804 40.800 0.033 0.000 0.889 274 D HN 0.261 nan 8.370 nan 0.000 0.512 275 D N -0.364 120.065 120.400 0.048 0.000 2.615 275 D HA 0.015 4.792 4.640 0.229 0.000 0.259 275 D C 1.909 178.270 176.300 0.102 0.000 0.999 275 D CA 0.019 54.073 54.000 0.089 0.000 0.938 275 D CB -0.219 40.622 40.800 0.069 0.000 1.121 275 D HN 0.107 nan 8.370 nan 0.000 0.487 276 R N 0.991 121.515 120.500 0.039 0.000 2.073 276 R HA -0.014 4.463 4.340 0.229 0.000 0.234 276 R C 1.638 177.977 176.300 0.066 0.000 1.134 276 R CA 0.915 57.038 56.100 0.039 0.000 0.952 276 R CB 0.183 30.478 30.300 -0.008 0.000 0.850 276 R HN -0.154 nan 8.270 nan 0.000 0.433 277 R N 0.030 120.559 120.500 0.049 0.000 2.404 277 R HA 0.017 4.495 4.340 0.229 0.000 0.236 277 R C 0.736 177.071 176.300 0.059 0.000 1.044 277 R CA 0.556 56.685 56.100 0.048 0.000 1.133 277 R CB 0.440 30.758 30.300 0.030 0.000 1.142 277 R HN 0.480 nan 8.270 nan 0.000 0.512 278 G N -0.560 108.293 108.800 0.088 0.000 2.826 278 G HA2 -0.021 4.077 3.960 0.229 0.000 0.197 278 G HA3 -0.021 4.077 3.960 0.229 0.000 0.197 278 G C 0.994 175.962 174.900 0.113 0.000 1.072 278 G CA -0.191 44.961 45.100 0.087 0.000 0.733 278 G HN 0.224 nan 8.290 nan 0.000 0.674 279 I N 1.095 121.779 120.570 0.191 0.000 3.334 279 I HA 0.159 4.466 4.170 0.229 0.000 0.282 279 I C 2.243 178.483 176.117 0.205 0.000 1.313 279 I CA 0.704 62.148 61.300 0.240 0.000 1.396 279 I CB 0.016 38.265 38.000 0.416 0.000 1.054 279 I HN 0.084 nan 8.210 nan 0.000 0.495 280 Q N 0.777 120.663 119.800 0.144 0.000 2.061 280 Q HA -0.075 4.402 4.340 0.229 0.000 0.195 280 Q C 2.262 178.308 176.000 0.078 0.000 0.967 280 Q CA 1.164 57.034 55.803 0.112 0.000 0.829 280 Q CB -0.020 28.766 28.738 0.081 0.000 0.900 280 Q HN 0.517 nan 8.270 nan 0.000 0.450 281 Q N -0.198 119.634 119.800 0.053 0.000 2.135 281 Q HA -0.191 4.287 4.340 0.229 0.000 0.204 281 Q C 1.903 177.897 176.000 -0.011 0.000 0.981 281 Q CA 1.192 57.006 55.803 0.018 0.000 0.856 281 Q CB -0.077 28.666 28.738 0.009 0.000 0.902 281 Q HN 0.285 nan 8.270 nan 0.000 0.425 282 L N -1.324 119.894 121.223 -0.008 0.000 2.004 282 L HA -0.135 4.343 4.340 0.229 0.000 0.205 282 L C 1.761 178.533 176.870 -0.164 0.000 1.089 282 L CA 1.626 56.403 54.840 -0.104 0.000 0.756 282 L CB -0.264 41.756 42.059 -0.066 0.000 0.900 282 L HN 0.054 nan 8.230 nan 0.000 0.440 283 Y N -0.734 119.604 120.300 0.063 0.000 2.396 283 Y HA 0.248 4.926 4.550 0.214 0.000 0.292 283 Y C 2.261 178.192 175.900 0.052 0.000 1.128 283 Y CA 0.667 58.804 58.100 0.062 0.000 1.194 283 Y CB -0.863 37.646 38.460 0.083 0.000 1.124 283 Y HN 0.206 nan 8.280 nan 0.000 0.543 284 G N -0.636 108.297 108.800 0.221 0.000 2.740 284 G HA2 0.199 4.297 3.960 0.229 0.000 0.208 284 G HA3 0.199 4.297 3.960 0.229 0.000 0.208 284 G C 1.032 175.989 174.900 0.095 0.000 1.148 284 G CA 1.087 46.270 45.100 0.139 0.000 0.795 284 G HN 0.569 nan 8.290 nan 0.000 0.526 285 G N -0.649 108.204 108.800 0.088 0.000 3.504 285 G HA2 0.184 4.282 3.960 0.229 0.000 0.162 285 G HA3 0.184 4.282 3.960 0.229 0.000 0.162 285 G C -0.413 174.510 174.900 0.040 0.000 1.311 285 G CA -0.595 44.537 45.100 0.053 0.000 1.322 285 G HN 0.302 nan 8.290 nan 0.000 0.738 286 E N 1.467 121.671 120.200 0.007 0.000 3.197 286 E HA 0.250 4.738 4.350 0.229 0.000 0.251 286 E C 0.155 176.739 176.600 -0.027 0.000 0.912 286 E CA 0.961 57.348 56.400 -0.021 0.000 0.960 286 E CB 0.108 29.776 29.700 -0.053 0.000 0.897 286 E HN 0.546 nan 8.360 nan 0.000 0.550 287 S N 0.000 115.697 115.700 -0.004 0.000 2.498 287 S HA 0.000 4.608 4.470 0.229 0.000 0.327 287 S CA 0.000 58.208 58.200 0.014 0.000 1.107 287 S CB 0.000 63.237 63.200 0.062 0.000 0.593 287 S HN 0.000 nan 8.310 nan 0.000 0.517