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 1pbx_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSDKDKAAV RALWSKIGKS ADAIGNDALS RMIVVYPQTK TYFSHWPDVT DATA SEQUENCE PGSPHIKAHG KKVMGGIALA VSKIDDLKTG LMELSEQHAY KLRVDPANFK DATA SEQUENCE ILNHCILVVI STMFPKEFTP EAHVSLDKFL SGVALALAER YR 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.616 174.600 0.027 0.000 1.055 1 S CA 0.000 58.211 58.200 0.018 0.000 1.107 1 S CB 0.000 63.206 63.200 0.011 0.000 0.593 2 L N 4.786 126.031 121.223 0.036 0.000 2.410 2 L HA 0.389 4.729 4.340 -0.000 0.000 0.273 2 L C 1.268 178.156 176.870 0.030 0.000 1.144 2 L CA -0.266 54.601 54.840 0.046 0.000 0.863 2 L CB 0.972 43.074 42.059 0.072 0.000 1.140 2 L HN 0.853 nan 8.230 nan 0.000 0.463 3 S N 1.141 116.856 115.700 0.025 0.000 2.686 3 S HA 0.175 4.645 4.470 -0.000 0.000 0.270 3 S C 0.659 175.267 174.600 0.013 0.000 1.194 3 S CA -0.758 57.452 58.200 0.016 0.000 0.990 3 S CB 1.429 64.636 63.200 0.013 0.000 1.029 3 S HN 0.585 nan 8.310 nan 0.000 0.560 4 D N 0.841 121.245 120.400 0.008 0.000 2.144 4 D HA -0.086 4.553 4.640 -0.000 0.000 0.200 4 D C 1.912 178.214 176.300 0.002 0.000 0.978 4 D CA 1.546 55.549 54.000 0.004 0.000 0.833 4 D CB -0.217 40.584 40.800 0.002 0.000 0.961 4 D HN 0.827 nan 8.370 nan 0.000 0.470 5 K N 0.609 121.011 120.400 0.003 0.000 2.288 5 K HA -0.067 4.253 4.320 -0.000 0.000 0.201 5 K C 1.260 177.861 176.600 0.002 0.000 1.048 5 K CA 0.908 57.196 56.287 0.001 0.000 0.956 5 K CB 0.151 32.651 32.500 0.001 0.000 0.746 5 K HN -0.131 nan 8.250 nan 0.000 0.461 6 D N 2.158 122.564 120.400 0.010 0.000 2.084 6 D HA -0.127 4.513 4.640 -0.000 0.000 0.194 6 D C 1.649 177.948 176.300 -0.001 0.000 0.990 6 D CA 1.413 55.423 54.000 0.017 0.000 0.826 6 D CB -0.045 40.778 40.800 0.038 0.000 0.971 6 D HN 0.291 nan 8.370 nan 0.000 0.453 7 K N 0.884 121.282 120.400 -0.005 0.000 2.074 7 K HA -0.127 4.193 4.320 -0.000 0.000 0.209 7 K C 2.155 178.729 176.600 -0.043 0.000 1.048 7 K CA 1.365 57.634 56.287 -0.030 0.000 0.926 7 K CB -0.141 32.352 32.500 -0.011 0.000 0.713 7 K HN 0.041 nan 8.250 nan 0.000 0.444 8 A N 1.481 124.287 122.820 -0.023 0.000 1.877 8 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 8 A C 2.403 179.972 177.584 -0.025 0.000 1.186 8 A CA 1.948 53.973 52.037 -0.020 0.000 0.620 8 A CB -0.948 18.045 19.000 -0.011 0.000 0.822 8 A HN 0.339 nan 8.150 nan 0.000 0.443 9 A N -0.508 122.299 122.820 -0.022 0.000 1.851 9 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 9 A C 2.238 179.803 177.584 -0.032 0.000 1.195 9 A CA 2.103 54.130 52.037 -0.017 0.000 0.622 9 A CB -1.262 17.734 19.000 -0.006 0.000 0.831 9 A HN 0.501 nan 8.150 nan 0.000 0.444 10 V N 0.034 119.901 119.914 -0.078 0.000 2.324 10 V HA -0.322 3.798 4.120 -0.000 0.000 0.250 10 V C 2.704 178.729 176.094 -0.114 0.000 1.060 10 V CA 2.454 64.649 62.300 -0.175 0.000 1.042 10 V CB -0.871 30.695 31.823 -0.427 0.000 0.650 10 V HN 0.523 nan 8.190 nan 0.000 0.450 11 R N -0.192 120.258 120.500 -0.083 0.000 2.066 11 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 11 R C 2.486 178.798 176.300 0.020 0.000 1.131 11 R CA 1.388 57.479 56.100 -0.016 0.000 0.955 11 R CB -0.630 29.659 30.300 -0.019 0.000 0.851 11 R HN 0.526 nan 8.270 nan 0.000 0.432 12 A N 1.236 124.053 122.820 -0.004 0.000 1.940 12 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 12 A C 2.086 179.659 177.584 -0.017 0.000 1.176 12 A CA 1.233 53.263 52.037 -0.011 0.000 0.631 12 A CB -0.438 18.555 19.000 -0.012 0.000 0.814 12 A HN 0.250 nan 8.150 nan 0.000 0.446 13 L N -1.407 119.818 121.223 0.003 0.000 2.044 13 L HA -0.058 4.282 4.340 -0.000 0.000 0.205 13 L C 2.269 179.127 176.870 -0.019 0.000 1.075 13 L CA 1.718 56.556 54.840 -0.004 0.000 0.747 13 L CB -0.572 41.520 42.059 0.054 0.000 0.903 13 L HN 0.674 nan 8.230 nan 0.000 0.435 14 W N -0.310 120.896 121.300 -0.157 0.000 2.364 14 W HA -0.262 4.399 4.660 0.001 0.000 0.281 14 W C 2.488 178.918 176.519 -0.148 0.000 1.219 14 W CA 1.318 58.566 57.345 -0.162 0.000 1.220 14 W CB -0.060 29.304 29.460 -0.161 0.000 1.127 14 W HN 0.462 nan 8.180 nan 0.000 0.556 15 S N 0.636 116.276 115.700 -0.101 0.000 2.383 15 S HA -0.171 4.299 4.470 -0.000 0.000 0.227 15 S C 1.696 176.141 174.600 -0.260 0.000 1.026 15 S CA 1.515 59.615 58.200 -0.166 0.000 0.981 15 S CB -0.143 63.018 63.200 -0.066 0.000 0.818 15 S HN 0.298 nan 8.310 nan 0.000 0.472 16 K N -0.227 120.009 120.400 -0.272 0.000 2.137 16 K HA 0.174 4.494 4.320 -0.000 0.000 0.202 16 K C 1.765 178.038 176.600 -0.545 0.000 1.052 16 K CA 0.861 56.957 56.287 -0.318 0.000 0.961 16 K CB -0.124 32.231 32.500 -0.241 0.000 0.741 16 K HN 0.274 nan 8.250 nan 0.000 0.452 17 I N 0.719 120.831 120.570 -0.764 0.000 2.400 17 I HA -0.033 4.137 4.170 -0.000 0.000 0.248 17 I C 2.301 177.892 176.117 -0.877 0.000 1.109 17 I CA 0.955 61.616 61.300 -1.066 0.000 1.425 17 I CB -1.248 36.315 38.000 -0.728 0.000 1.094 17 I HN 0.195 nan 8.210 nan 0.000 0.425 18 G N 2.026 110.148 108.800 -1.130 0.000 2.547 18 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.221 18 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.221 18 G C 1.635 176.186 174.900 -0.582 0.000 1.140 18 G CA 1.542 45.889 45.100 -1.256 0.000 0.760 18 G HN 0.552 nan 8.290 nan 0.000 0.583 19 K N 0.000 120.179 120.400 -0.369 0.000 2.089 19 K HA -0.101 4.219 4.320 -0.000 0.000 0.210 19 K C 1.890 178.430 176.600 -0.099 0.000 1.048 19 K CA 1.824 58.006 56.287 -0.175 0.000 0.926 19 K CB -0.497 31.936 32.500 -0.110 0.000 0.714 19 K HN 0.232 nan 8.250 nan 0.000 0.448 20 S N 0.603 116.263 115.700 -0.067 0.000 2.660 20 S HA 0.308 4.777 4.470 -0.000 0.000 0.227 20 S C 1.535 176.144 174.600 0.015 0.000 0.948 20 S CA 0.073 58.293 58.200 0.034 0.000 0.948 20 S CB 0.573 63.910 63.200 0.228 0.000 0.779 20 S HN 0.463 nan 8.310 nan 0.000 0.487 21 A N 2.408 125.203 122.820 -0.042 0.000 1.940 21 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 21 A C 1.800 179.441 177.584 0.096 0.000 1.176 21 A CA 1.757 53.831 52.037 0.062 0.000 0.631 21 A CB -0.437 18.636 19.000 0.121 0.000 0.814 21 A HN 0.361 nan 8.150 nan 0.000 0.446 22 D N -0.021 120.412 120.400 0.055 0.000 2.117 22 D HA -0.000 4.639 4.640 -0.000 0.000 0.198 22 D C 2.257 178.580 176.300 0.038 0.000 0.982 22 D CA 1.482 55.509 54.000 0.045 0.000 0.828 22 D CB -0.553 40.262 40.800 0.024 0.000 0.967 22 D HN 0.424 nan 8.370 nan 0.000 0.464 23 A N 0.940 123.778 122.820 0.032 0.000 1.902 23 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 23 A C 2.368 179.972 177.584 0.033 0.000 1.181 23 A CA 1.013 53.063 52.037 0.021 0.000 0.623 23 A CB -0.736 18.269 19.000 0.008 0.000 0.818 23 A HN 0.198 nan 8.150 nan 0.000 0.443 24 I N -0.482 120.126 120.570 0.063 0.000 2.179 24 I HA -0.191 3.978 4.170 -0.000 0.000 0.242 24 I C 2.741 178.904 176.117 0.076 0.000 1.088 24 I CA 1.228 62.576 61.300 0.081 0.000 1.357 24 I CB -0.912 37.169 38.000 0.135 0.000 1.051 24 I HN 0.398 nan 8.210 nan 0.000 0.409 25 G N 0.889 109.739 108.800 0.085 0.000 2.421 25 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.216 25 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.216 25 G C 1.463 176.401 174.900 0.063 0.000 1.171 25 G CA 0.910 46.057 45.100 0.078 0.000 0.775 25 G HN 0.425 nan 8.290 nan 0.000 0.543 26 N N 0.536 119.264 118.700 0.047 0.000 2.058 26 N HA -0.166 4.574 4.740 -0.000 0.000 0.191 26 N C 1.865 177.394 175.510 0.031 0.000 1.037 26 N CA 1.668 54.738 53.050 0.033 0.000 0.848 26 N CB -0.245 38.251 38.487 0.015 0.000 1.021 26 N HN 0.154 nan 8.380 nan 0.000 0.422 27 D N 0.472 120.887 120.400 0.025 0.000 2.092 27 D HA -0.081 4.559 4.640 -0.000 0.000 0.193 27 D C 1.891 178.207 176.300 0.027 0.000 0.994 27 D CA 1.517 55.527 54.000 0.017 0.000 0.828 27 D CB -0.402 40.399 40.800 0.002 0.000 0.963 27 D HN 0.402 nan 8.370 nan 0.000 0.450 28 A N 0.609 123.451 122.820 0.036 0.000 1.883 28 A HA -0.129 4.190 4.320 -0.000 0.000 0.217 28 A C 2.587 180.210 177.584 0.066 0.000 1.186 28 A CA 1.148 53.211 52.037 0.045 0.000 0.624 28 A CB -0.953 18.076 19.000 0.049 0.000 0.822 28 A HN 0.382 nan 8.150 nan 0.000 0.444 29 L N -0.155 121.110 121.223 0.070 0.000 2.141 29 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 29 L C 2.746 179.647 176.870 0.051 0.000 1.094 29 L CA 1.614 56.495 54.840 0.069 0.000 0.763 29 L CB -0.334 41.773 42.059 0.079 0.000 0.908 29 L HN 0.421 nan 8.230 nan 0.000 0.437 30 S N -0.415 115.313 115.700 0.046 0.000 2.368 30 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 30 S C 1.897 176.534 174.600 0.063 0.000 1.029 30 S CA 0.864 59.091 58.200 0.044 0.000 0.988 30 S CB -0.204 63.015 63.200 0.031 0.000 0.838 30 S HN 0.403 nan 8.310 nan 0.000 0.462 31 R N 0.862 121.402 120.500 0.068 0.000 2.105 31 R HA -0.043 4.297 4.340 -0.000 0.000 0.239 31 R C 2.459 178.857 176.300 0.163 0.000 1.135 31 R CA 1.481 57.635 56.100 0.090 0.000 0.967 31 R CB -0.414 29.933 30.300 0.079 0.000 0.861 31 R HN 0.416 nan 8.270 nan 0.000 0.442 32 M N 0.503 120.211 119.600 0.180 0.000 2.086 32 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 32 M C 2.084 178.541 176.300 0.261 0.000 1.067 32 M CA 1.759 57.218 55.300 0.265 0.000 1.116 32 M CB 0.031 32.746 32.600 0.192 0.000 1.348 32 M HN 0.144 nan 8.290 nan 0.000 0.407 33 I N -0.451 120.221 120.570 0.170 0.000 2.439 33 I HA -0.214 3.956 4.170 -0.000 0.000 0.251 33 I C 1.998 178.185 176.117 0.118 0.000 1.139 33 I CA 0.632 62.023 61.300 0.152 0.000 1.438 33 I CB 0.024 38.083 38.000 0.098 0.000 1.085 33 I HN 0.178 nan 8.210 nan 0.000 0.427 34 V N 0.027 119.996 119.914 0.090 0.000 2.331 34 V HA -0.149 3.971 4.120 -0.000 0.000 0.242 34 V C 2.135 178.235 176.094 0.011 0.000 1.034 34 V CA 1.175 63.504 62.300 0.048 0.000 1.027 34 V CB 0.028 31.870 31.823 0.032 0.000 0.667 34 V HN 0.177 nan 8.190 nan 0.000 0.457 35 V N -1.548 118.357 119.914 -0.015 0.000 3.129 35 V HA 0.012 4.131 4.120 -0.000 0.000 0.259 35 V C 0.441 176.285 176.094 -0.417 0.000 1.116 35 V CA 0.946 63.108 62.300 -0.230 0.000 1.127 35 V CB -0.597 31.057 31.823 -0.282 0.000 0.742 35 V HN 0.636 nan 8.190 nan 0.000 0.474 36 Y N 0.256 120.600 120.300 0.074 0.000 2.490 36 Y HA 0.344 4.897 4.550 0.005 0.000 0.346 36 Y C -1.830 174.121 175.900 0.085 0.000 1.023 36 Y CA -1.941 56.206 58.100 0.077 0.000 1.142 36 Y CB 0.932 39.445 38.460 0.089 0.000 1.126 36 Y HN 0.060 nan 8.280 nan 0.000 0.647 37 P HA -0.168 nan 4.420 nan 0.000 0.239 37 P C 0.526 177.901 177.300 0.124 0.000 1.184 37 P CA 1.014 64.186 63.100 0.120 0.000 0.760 37 P CB 0.369 32.108 31.700 0.065 0.000 0.884 38 Q N 0.412 120.299 119.800 0.146 0.000 2.224 38 Q HA -0.090 4.250 4.340 -0.000 0.000 0.203 38 Q C 1.902 177.998 176.000 0.160 0.000 0.970 38 Q CA 1.923 57.797 55.803 0.119 0.000 0.865 38 Q CB -1.614 27.191 28.738 0.112 0.000 0.922 38 Q HN 0.195 nan 8.270 nan 0.000 0.445 39 T N -1.566 113.127 114.554 0.231 0.000 3.072 39 T HA 0.055 4.405 4.350 -0.000 0.000 0.266 39 T C 1.455 176.378 174.700 0.373 0.000 1.127 39 T CA 0.573 62.871 62.100 0.330 0.000 1.107 39 T CB -0.016 69.030 68.868 0.297 0.000 0.910 39 T HN 0.283 nan 8.240 nan 0.000 0.513 40 K N 1.246 121.797 120.400 0.252 0.000 2.148 40 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 40 K C 2.495 179.169 176.600 0.123 0.000 1.050 40 K CA 1.703 58.129 56.287 0.232 0.000 0.942 40 K CB -0.476 32.105 32.500 0.136 0.000 0.724 40 K HN 0.616 nan 8.250 nan 0.000 0.446 41 T N -0.810 113.736 114.554 -0.014 0.000 2.946 41 T HA -0.163 4.187 4.350 -0.000 0.000 0.271 41 T C 1.529 176.031 174.700 -0.330 0.000 1.104 41 T CA 1.006 62.997 62.100 -0.181 0.000 1.114 41 T CB -0.408 68.257 68.868 -0.338 0.000 0.867 41 T HN 0.203 nan 8.240 nan 0.000 0.513 42 Y N 0.249 120.364 120.300 -0.308 0.000 2.439 42 Y HA 0.246 4.796 4.550 -0.002 0.000 0.292 42 Y C 1.183 176.610 175.900 -0.789 0.000 1.130 42 Y CA 0.122 57.845 58.100 -0.628 0.000 1.254 42 Y CB -0.271 37.605 38.460 -0.973 0.000 1.000 42 Y HN 0.259 nan 8.280 nan 0.000 0.554 43 F N -1.826 118.015 119.950 -0.180 0.000 2.654 43 F HA 0.154 4.679 4.527 -0.003 0.000 0.303 43 F C 2.017 177.506 175.800 -0.519 0.000 1.099 43 F CA -0.096 57.524 58.000 -0.632 0.000 1.270 43 F CB -0.425 38.124 39.000 -0.752 0.000 1.024 43 F HN -0.077 nan 8.300 nan 0.000 0.548 44 S N 0.131 115.784 115.700 -0.078 0.000 2.440 44 S HA -0.280 4.190 4.470 -0.000 0.000 0.240 44 S C 1.968 176.544 174.600 -0.041 0.000 1.014 44 S CA 1.789 59.964 58.200 -0.042 0.000 0.980 44 S CB -0.946 62.231 63.200 -0.037 0.000 0.775 44 S HN 0.644 nan 8.310 nan 0.000 0.499 45 H N -1.547 117.438 119.070 -0.141 0.000 2.555 45 H HA 0.097 4.652 4.556 -0.002 0.000 0.269 45 H C -0.206 175.159 175.328 0.062 0.000 0.988 45 H CA -0.076 55.938 56.048 -0.057 0.000 1.178 45 H CB -0.710 29.010 29.762 -0.070 0.000 1.373 45 H HN 0.451 nan 8.280 nan 0.000 0.588 46 W N 2.545 123.514 121.300 -0.552 0.000 2.261 46 W HA 0.256 4.917 4.660 0.001 0.000 0.323 46 W C -1.581 174.710 176.519 -0.379 0.000 1.243 46 W CA -2.754 54.255 57.345 -0.560 0.000 1.210 46 W CB 0.666 29.781 29.460 -0.575 0.000 1.149 46 W HN 0.089 nan 8.180 nan 0.000 0.562 47 P HA -0.149 nan 4.420 nan 0.000 0.214 47 P C 0.041 177.326 177.300 -0.026 0.000 1.162 47 P CA 1.632 64.683 63.100 -0.082 0.000 0.879 47 P CB 0.341 32.007 31.700 -0.057 0.000 0.786 48 D N -0.700 119.681 120.400 -0.032 0.000 2.425 48 D HA 0.235 4.875 4.640 -0.000 0.000 0.240 48 D C -0.860 175.488 176.300 0.081 0.000 1.080 48 D CA -0.677 53.350 54.000 0.044 0.000 0.836 48 D CB 0.946 41.791 40.800 0.075 0.000 1.125 48 D HN -0.285 nan 8.370 nan 0.000 0.525 49 V N 4.200 124.165 119.914 0.085 0.000 2.592 49 V HA 0.287 4.407 4.120 -0.000 0.000 0.278 49 V C 0.179 176.321 176.094 0.080 0.000 1.087 49 V CA -0.381 61.991 62.300 0.119 0.000 1.282 49 V CB 0.279 32.181 31.823 0.132 0.000 1.543 49 V HN 0.734 nan 8.190 nan 0.000 0.606 50 T N -1.884 112.710 114.554 0.066 0.000 2.893 50 T HA 0.524 4.873 4.350 -0.000 0.000 0.291 50 T C -1.827 172.896 174.700 0.038 0.000 1.028 50 T CA -2.088 60.040 62.100 0.046 0.000 0.995 50 T CB 2.525 71.415 68.868 0.036 0.000 1.051 50 T HN 0.063 nan 8.240 nan 0.000 0.470 51 P HA -0.190 nan 4.420 nan 0.000 0.219 51 P C 1.695 179.003 177.300 0.014 0.000 1.153 51 P CA 1.885 64.999 63.100 0.022 0.000 0.865 51 P CB -0.463 31.248 31.700 0.018 0.000 0.788 52 G N -0.269 108.539 108.800 0.013 0.000 2.604 52 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 52 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 52 G C 0.398 175.297 174.900 -0.002 0.000 1.265 52 G CA 0.978 46.081 45.100 0.004 0.000 0.804 52 G HN 0.538 nan 8.290 nan 0.000 0.579 53 S N 1.268 116.974 115.700 0.009 0.000 4.234 53 S HA -0.097 4.372 4.470 -0.000 0.000 0.500 53 S C -0.812 173.766 174.600 -0.036 0.000 1.062 53 S CA 0.574 58.785 58.200 0.018 0.000 0.852 53 S CB 0.458 63.693 63.200 0.058 0.000 1.045 53 S HN 0.189 nan 8.310 nan 0.000 0.429 54 P HA 0.010 nan 4.420 nan 0.000 0.223 54 P C 0.816 177.904 177.300 -0.353 0.000 1.151 54 P CA 1.304 64.282 63.100 -0.203 0.000 0.787 54 P CB -0.005 31.561 31.700 -0.224 0.000 0.788 55 H N -0.831 118.052 119.070 -0.312 0.000 2.299 55 H HA -0.048 4.507 4.556 -0.001 0.000 0.302 55 H C 1.864 176.819 175.328 -0.621 0.000 1.078 55 H CA 1.127 56.788 56.048 -0.645 0.000 1.323 55 H CB -0.596 28.665 29.762 -0.835 0.000 1.381 55 H HN -0.037 nan 8.280 nan 0.000 0.498 56 I N 0.898 121.352 120.570 -0.192 0.000 2.286 56 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 56 I C 2.253 178.352 176.117 -0.029 0.000 1.115 56 I CA 1.367 62.639 61.300 -0.047 0.000 1.392 56 I CB -0.778 37.232 38.000 0.017 0.000 1.065 56 I HN 0.250 nan 8.210 nan 0.000 0.418 57 K N 0.751 121.108 120.400 -0.072 0.000 2.103 57 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 57 K C 2.166 178.737 176.600 -0.048 0.000 1.052 57 K CA 1.224 57.481 56.287 -0.050 0.000 0.945 57 K CB 0.127 32.590 32.500 -0.062 0.000 0.722 57 K HN 0.230 nan 8.250 nan 0.000 0.443 58 A N -0.097 122.661 122.820 -0.102 0.000 1.897 58 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 58 A C 1.843 179.440 177.584 0.020 0.000 1.181 58 A CA 1.555 53.548 52.037 -0.072 0.000 0.620 58 A CB -0.737 18.169 19.000 -0.157 0.000 0.821 58 A HN 0.477 nan 8.150 nan 0.000 0.443 59 H N -0.456 118.567 119.070 -0.078 0.000 2.495 59 H HA 0.069 4.624 4.556 -0.002 0.000 0.287 59 H C 2.037 177.423 175.328 0.096 0.000 1.033 59 H CA 1.220 57.312 56.048 0.072 0.000 1.307 59 H CB -0.202 29.688 29.762 0.212 0.000 1.401 59 H HN 0.389 nan 8.280 nan 0.000 0.555 60 G N 0.162 109.026 108.800 0.108 0.000 2.422 60 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.218 60 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.218 60 G C 1.655 176.575 174.900 0.034 0.000 1.140 60 G CA 0.637 45.778 45.100 0.069 0.000 0.775 60 G HN 0.407 nan 8.290 nan 0.000 0.545 61 K N 0.640 121.054 120.400 0.024 0.000 2.002 61 K HA -0.070 4.249 4.320 -0.000 0.000 0.209 61 K C 2.456 179.062 176.600 0.010 0.000 1.048 61 K CA 1.327 57.628 56.287 0.024 0.000 0.930 61 K CB -0.183 32.325 32.500 0.014 0.000 0.714 61 K HN 0.160 nan 8.250 nan 0.000 0.438 62 K N 0.323 120.703 120.400 -0.033 0.000 2.032 62 K HA -0.137 4.183 4.320 -0.000 0.000 0.209 62 K C 2.077 178.630 176.600 -0.079 0.000 1.048 62 K CA 1.686 57.933 56.287 -0.066 0.000 0.927 62 K CB -0.243 32.182 32.500 -0.125 0.000 0.712 62 K HN 0.031 nan 8.250 nan 0.000 0.441 63 V N 1.602 121.442 119.914 -0.123 0.000 2.332 63 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 63 V C 2.356 178.449 176.094 -0.001 0.000 1.055 63 V CA 1.586 63.856 62.300 -0.049 0.000 1.038 63 V CB -0.382 31.439 31.823 -0.003 0.000 0.651 63 V HN 0.348 nan 8.190 nan 0.000 0.450 64 M N 0.347 119.972 119.600 0.042 0.000 2.254 64 M HA 0.001 4.481 4.480 -0.000 0.000 0.265 64 M C 2.298 178.652 176.300 0.090 0.000 1.066 64 M CA 1.734 57.098 55.300 0.107 0.000 1.123 64 M CB -1.774 30.942 32.600 0.193 0.000 1.388 64 M HN 0.441 nan 8.290 nan 0.000 0.425 65 G N -0.095 108.742 108.800 0.061 0.000 2.422 65 G HA2 -0.106 3.853 3.960 -0.000 0.000 0.218 65 G HA3 -0.106 3.853 3.960 -0.000 0.000 0.218 65 G C 1.578 176.476 174.900 -0.002 0.000 1.146 65 G CA 0.949 46.078 45.100 0.048 0.000 0.769 65 G HN 0.543 nan 8.290 nan 0.000 0.547 66 G N 0.772 109.557 108.800 -0.025 0.000 2.422 66 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.218 66 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.218 66 G C 1.592 176.430 174.900 -0.102 0.000 1.140 66 G CA 0.685 45.751 45.100 -0.057 0.000 0.775 66 G HN 0.303 nan 8.290 nan 0.000 0.545 67 I N 1.836 122.329 120.570 -0.129 0.000 2.286 67 I HA -0.003 4.167 4.170 -0.000 0.000 0.245 67 I C 3.206 179.086 176.117 -0.395 0.000 1.104 67 I CA 0.772 61.939 61.300 -0.222 0.000 1.397 67 I CB -1.349 36.511 38.000 -0.234 0.000 1.072 67 I HN 0.234 nan 8.210 nan 0.000 0.417 68 A N 1.050 123.627 122.820 -0.405 0.000 1.892 68 A HA -0.245 4.074 4.320 -0.000 0.000 0.218 68 A C 2.351 179.824 177.584 -0.185 0.000 1.188 68 A CA 1.924 53.751 52.037 -0.349 0.000 0.631 68 A CB -1.106 17.936 19.000 0.070 0.000 0.822 68 A HN 0.397 nan 8.150 nan 0.000 0.447 69 L N -0.112 121.052 121.223 -0.098 0.000 1.990 69 L HA -0.167 4.172 4.340 -0.000 0.000 0.213 69 L C 2.645 179.480 176.870 -0.058 0.000 1.072 69 L CA 2.667 57.472 54.840 -0.058 0.000 0.755 69 L CB -0.892 41.143 42.059 -0.041 0.000 0.889 69 L HN 0.351 nan 8.230 nan 0.000 0.432 70 A N -1.152 121.635 122.820 -0.056 0.000 1.933 70 A HA -0.136 4.183 4.320 -0.000 0.000 0.218 70 A C 2.243 179.896 177.584 0.115 0.000 1.175 70 A CA 1.974 54.027 52.037 0.027 0.000 0.628 70 A CB -1.152 17.870 19.000 0.038 0.000 0.814 70 A HN 0.375 nan 8.150 nan 0.000 0.444 71 V N -0.168 119.713 119.914 -0.055 0.000 2.295 71 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 71 V C 2.781 178.816 176.094 -0.099 0.000 1.049 71 V CA 2.360 64.522 62.300 -0.230 0.000 1.024 71 V CB -1.053 30.458 31.823 -0.520 0.000 0.648 71 V HN 0.560 nan 8.190 nan 0.000 0.447 72 S N -0.047 115.609 115.700 -0.074 0.000 2.359 72 S HA -0.179 4.291 4.470 -0.000 0.000 0.223 72 S C 1.622 176.213 174.600 -0.014 0.000 1.039 72 S CA 1.379 59.562 58.200 -0.029 0.000 1.042 72 S CB -0.299 62.891 63.200 -0.017 0.000 0.915 72 S HN 0.489 nan 8.310 nan 0.000 0.439 73 K N 1.519 121.915 120.400 -0.007 0.000 2.551 73 K HA 0.295 4.615 4.320 -0.000 0.000 0.204 73 K C 1.123 177.735 176.600 0.020 0.000 1.033 73 K CA -0.076 56.211 56.287 -0.000 0.000 1.187 73 K CB -0.704 31.788 32.500 -0.014 0.000 0.900 73 K HN 0.406 nan 8.250 nan 0.000 0.499 74 I N 1.352 121.948 120.570 0.043 0.000 2.761 74 I HA -0.266 3.904 4.170 -0.000 0.000 0.266 74 I C 0.638 176.783 176.117 0.048 0.000 1.239 74 I CA 1.310 62.659 61.300 0.081 0.000 1.451 74 I CB 0.218 38.254 38.000 0.060 0.000 1.096 74 I HN 0.173 nan 8.210 nan 0.000 0.465 75 D N -0.012 120.400 120.400 0.021 0.000 2.305 75 D HA -0.038 4.602 4.640 -0.000 0.000 0.206 75 D C 0.168 176.470 176.300 0.004 0.000 0.974 75 D CA 0.622 54.629 54.000 0.011 0.000 0.871 75 D CB 0.256 41.059 40.800 0.005 0.000 0.947 75 D HN 0.299 nan 8.370 nan 0.000 0.516 76 D N 0.142 120.540 120.400 -0.002 0.000 2.445 76 D HA 0.114 4.754 4.640 -0.000 0.000 0.236 76 D C 0.957 177.241 176.300 -0.027 0.000 1.315 76 D CA -0.237 53.755 54.000 -0.014 0.000 0.924 76 D CB 0.347 41.138 40.800 -0.015 0.000 1.447 76 D HN -0.152 nan 8.370 nan 0.000 0.532 77 L N 1.912 123.114 121.223 -0.036 0.000 2.046 77 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 77 L C 2.522 179.342 176.870 -0.084 0.000 1.077 77 L CA 0.966 55.764 54.840 -0.071 0.000 0.747 77 L CB -0.202 41.794 42.059 -0.104 0.000 0.896 77 L HN 0.348 nan 8.230 nan 0.000 0.432 78 K N 0.064 120.424 120.400 -0.068 0.000 2.001 78 K HA -0.271 4.049 4.320 -0.000 0.000 0.214 78 K C 2.171 178.735 176.600 -0.059 0.000 1.050 78 K CA 2.456 58.704 56.287 -0.065 0.000 0.934 78 K CB -0.271 32.201 32.500 -0.047 0.000 0.718 78 K HN 0.379 nan 8.250 nan 0.000 0.443 79 T N -2.191 112.337 114.554 -0.045 0.000 2.942 79 T HA 0.022 4.372 4.350 -0.000 0.000 0.265 79 T C 2.005 176.680 174.700 -0.041 0.000 1.062 79 T CA 1.115 63.191 62.100 -0.039 0.000 1.139 79 T CB -0.366 68.484 68.868 -0.029 0.000 0.883 79 T HN 0.376 nan 8.240 nan 0.000 0.468 80 G N 1.510 110.285 108.800 -0.043 0.000 2.450 80 G HA2 0.019 3.979 3.960 -0.000 0.000 0.220 80 G HA3 0.019 3.979 3.960 -0.000 0.000 0.220 80 G C 1.263 176.129 174.900 -0.056 0.000 1.130 80 G CA 0.709 45.783 45.100 -0.043 0.000 0.760 80 G HN 0.587 nan 8.290 nan 0.000 0.557 81 L N -0.235 120.941 121.223 -0.078 0.000 2.910 81 L HA 0.351 4.691 4.340 -0.000 0.000 0.252 81 L C 1.969 178.787 176.870 -0.086 0.000 1.195 81 L CA -0.440 54.343 54.840 -0.095 0.000 1.003 81 L CB 0.407 42.376 42.059 -0.150 0.000 1.328 81 L HN 0.061 nan 8.230 nan 0.000 0.540 82 M N 1.206 120.766 119.600 -0.066 0.000 2.149 82 M HA -0.211 4.269 4.480 -0.000 0.000 0.261 82 M C 1.961 178.236 176.300 -0.041 0.000 1.064 82 M CA 2.080 57.345 55.300 -0.058 0.000 1.102 82 M CB -0.135 32.436 32.600 -0.049 0.000 1.369 82 M HN 0.358 nan 8.290 nan 0.000 0.408 83 E N -0.759 119.425 120.200 -0.027 0.000 2.072 83 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 83 E C 1.999 178.615 176.600 0.026 0.000 0.985 83 E CA 1.411 57.809 56.400 -0.004 0.000 0.801 83 E CB -1.006 28.695 29.700 0.002 0.000 0.750 83 E HN 0.498 nan 8.360 nan 0.000 0.452 84 L N 0.990 122.230 121.223 0.028 0.000 2.042 84 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 84 L C 2.695 179.638 176.870 0.122 0.000 1.076 84 L CA 1.583 56.479 54.840 0.095 0.000 0.749 84 L CB -0.545 41.503 42.059 -0.018 0.000 0.893 84 L HN 0.278 nan 8.230 nan 0.000 0.432 85 S N -0.403 115.282 115.700 -0.025 0.000 2.368 85 S HA -0.235 4.235 4.470 -0.000 0.000 0.225 85 S C 1.883 176.483 174.600 0.001 0.000 1.030 85 S CA 1.622 59.783 58.200 -0.065 0.000 0.999 85 S CB -0.079 63.048 63.200 -0.121 0.000 0.844 85 S HN 0.377 nan 8.310 nan 0.000 0.459 86 E N 1.413 121.622 120.200 0.016 0.000 2.038 86 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 86 E C 2.187 178.854 176.600 0.111 0.000 1.000 86 E CA 1.977 58.401 56.400 0.039 0.000 0.803 86 E CB -0.670 29.027 29.700 -0.005 0.000 0.750 86 E HN 0.723 nan 8.360 nan 0.000 0.448 87 Q N -1.363 118.495 119.800 0.097 0.000 2.050 87 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 87 Q C 1.914 177.934 176.000 0.034 0.000 0.980 87 Q CA 1.790 57.631 55.803 0.062 0.000 0.840 87 Q CB -0.122 28.630 28.738 0.024 0.000 0.898 87 Q HN 0.461 nan 8.270 nan 0.000 0.424 88 H N -0.711 118.383 119.070 0.040 0.000 2.294 88 H HA 0.088 4.644 4.556 -0.000 0.000 0.306 88 H C 1.798 177.145 175.328 0.033 0.000 1.065 88 H CA 1.575 57.665 56.048 0.070 0.000 1.343 88 H CB -0.223 29.632 29.762 0.155 0.000 1.396 88 H HN 0.392 nan 8.280 nan 0.000 0.506 89 A N -0.560 122.278 122.820 0.030 0.000 2.014 89 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 89 A C 1.909 179.437 177.584 -0.094 0.000 1.163 89 A CA 1.334 53.133 52.037 -0.396 0.000 0.652 89 A CB -0.436 17.937 19.000 -1.045 0.000 0.808 89 A HN 0.501 nan 8.150 nan 0.000 0.449 90 Y N -0.738 119.518 120.300 -0.073 0.000 2.447 90 Y HA 0.227 4.776 4.550 -0.001 0.000 0.286 90 Y C 2.242 178.151 175.900 0.015 0.000 1.153 90 Y CA 1.349 59.444 58.100 -0.008 0.000 1.241 90 Y CB -0.122 38.322 38.460 -0.026 0.000 1.284 90 Y HN 0.123 nan 8.280 nan 0.000 0.520 91 K N 0.244 120.728 120.400 0.140 0.000 1.984 91 K HA -0.100 4.219 4.320 -0.000 0.000 0.209 91 K C 1.854 178.435 176.600 -0.033 0.000 1.046 91 K CA 1.957 58.270 56.287 0.045 0.000 0.934 91 K CB -0.407 32.140 32.500 0.078 0.000 0.717 91 K HN 0.325 nan 8.250 nan 0.000 0.438 92 L N 0.645 121.856 121.223 -0.020 0.000 2.395 92 L HA 0.012 4.352 4.340 -0.000 0.000 0.218 92 L C 0.108 177.005 176.870 0.045 0.000 1.130 92 L CA 0.111 54.941 54.840 -0.016 0.000 0.826 92 L CB -0.232 41.792 42.059 -0.059 0.000 0.941 92 L HN 0.235 nan 8.230 nan 0.000 0.451 93 R N 0.528 121.057 120.500 0.048 0.000 3.092 93 R HA -0.141 4.198 4.340 -0.000 0.000 0.245 93 R C -0.660 175.753 176.300 0.188 0.000 0.881 93 R CA 0.177 56.345 56.100 0.114 0.000 0.614 93 R CB -2.413 27.904 30.300 0.027 0.000 1.128 93 R HN 0.081 nan 8.270 nan 0.000 0.483 94 V N 1.479 121.506 119.914 0.188 0.000 2.488 94 V HA 0.034 4.154 4.120 -0.000 0.000 0.277 94 V C 1.277 177.369 176.094 -0.003 0.000 1.046 94 V CA -0.364 61.946 62.300 0.018 0.000 0.986 94 V CB 1.436 33.154 31.823 -0.176 0.000 0.989 94 V HN 0.243 nan 8.190 nan 0.000 0.475 95 D N 8.208 128.569 120.400 -0.064 0.000 2.412 95 D HA 0.039 4.679 4.640 -0.000 0.000 0.257 95 D C -1.154 174.935 176.300 -0.353 0.000 1.217 95 D CA -1.196 52.722 54.000 -0.136 0.000 0.897 95 D CB 1.705 42.465 40.800 -0.067 0.000 1.132 95 D HN 0.305 nan 8.370 nan 0.000 0.493 96 P HA -0.262 nan 4.420 nan 0.000 0.219 96 P C 1.013 178.165 177.300 -0.246 0.000 1.151 96 P CA 1.338 64.304 63.100 -0.223 0.000 0.850 96 P CB 0.141 31.796 31.700 -0.075 0.000 0.784 97 A N -0.076 122.625 122.820 -0.199 0.000 1.933 97 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 97 A C 2.112 179.587 177.584 -0.182 0.000 1.175 97 A CA 2.051 54.008 52.037 -0.133 0.000 0.628 97 A CB -1.723 17.219 19.000 -0.097 0.000 0.814 97 A HN 0.275 nan 8.150 nan 0.000 0.444 98 N N -0.790 117.728 118.700 -0.304 0.000 2.223 98 N HA -0.134 4.606 4.740 -0.000 0.000 0.185 98 N C 1.222 176.599 175.510 -0.221 0.000 1.016 98 N CA 1.587 54.463 53.050 -0.290 0.000 0.863 98 N CB -0.367 37.902 38.487 -0.363 0.000 0.983 98 N HN 0.511 nan 8.380 nan 0.000 0.429 99 F N 1.302 121.221 119.950 -0.052 0.000 2.171 99 F HA -0.041 4.481 4.527 -0.010 0.000 0.300 99 F C 2.151 177.922 175.800 -0.048 0.000 1.090 99 F CA 0.822 58.791 58.000 -0.052 0.000 1.293 99 F CB -0.567 38.400 39.000 -0.056 0.000 1.013 99 F HN -0.134 nan 8.300 nan 0.000 0.486 100 K N 0.566 121.020 120.400 0.090 0.000 2.103 100 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 100 K C 2.006 178.610 176.600 0.008 0.000 1.048 100 K CA 1.351 57.668 56.287 0.049 0.000 0.930 100 K CB -0.456 32.051 32.500 0.012 0.000 0.716 100 K HN 0.216 nan 8.250 nan 0.000 0.444 101 I N 0.258 120.772 120.570 -0.093 0.000 2.072 101 I HA -0.303 3.867 4.170 -0.000 0.000 0.235 101 I C 2.149 178.204 176.117 -0.103 0.000 1.058 101 I CA 0.860 62.009 61.300 -0.252 0.000 1.320 101 I CB -0.357 37.354 38.000 -0.482 0.000 1.047 101 I HN 0.106 nan 8.210 nan 0.000 0.397 102 L N 1.320 122.525 121.223 -0.031 0.000 2.051 102 L HA -0.294 4.045 4.340 -0.000 0.000 0.214 102 L C 2.163 179.068 176.870 0.058 0.000 1.076 102 L CA 2.006 56.876 54.840 0.050 0.000 0.758 102 L CB -1.050 41.078 42.059 0.115 0.000 0.890 102 L HN 0.264 nan 8.230 nan 0.000 0.433 103 N N -1.105 117.639 118.700 0.074 0.000 2.104 103 N HA -0.258 4.482 4.740 -0.000 0.000 0.190 103 N C 1.919 177.485 175.510 0.092 0.000 1.024 103 N CA 1.649 54.746 53.050 0.079 0.000 0.853 103 N CB -0.515 38.025 38.487 0.089 0.000 1.008 103 N HN 0.653 nan 8.380 nan 0.000 0.424 104 H N 0.264 119.351 119.070 0.028 0.000 2.321 104 H HA 0.015 4.576 4.556 0.008 0.000 0.300 104 H C 2.008 177.371 175.328 0.059 0.000 1.087 104 H CA 1.843 57.922 56.048 0.052 0.000 1.319 104 H CB -0.591 29.195 29.762 0.040 0.000 1.379 104 H HN 0.159 nan 8.280 nan 0.000 0.501 105 C N 0.123 119.322 119.300 -0.168 0.000 2.413 105 C HA -0.104 4.355 4.460 -0.000 0.000 0.276 105 C C 2.976 177.906 174.990 -0.100 0.000 1.248 105 C CA 1.104 60.050 59.018 -0.121 0.000 1.742 105 C CB -1.126 26.634 27.740 0.033 0.000 2.017 105 C HN 0.608 nan 8.230 nan 0.000 0.481 106 I N 0.581 121.122 120.570 -0.048 0.000 2.179 106 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 106 I C 2.369 178.422 176.117 -0.106 0.000 1.088 106 I CA 1.589 62.872 61.300 -0.028 0.000 1.357 106 I CB -0.364 37.654 38.000 0.030 0.000 1.051 106 I HN 0.340 nan 8.210 nan 0.000 0.409 107 L N -0.392 120.752 121.223 -0.132 0.000 2.046 107 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 107 L C 2.560 179.233 176.870 -0.328 0.000 1.077 107 L CA 0.913 55.608 54.840 -0.242 0.000 0.747 107 L CB -0.703 41.316 42.059 -0.066 0.000 0.896 107 L HN 0.080 nan 8.230 nan 0.000 0.432 108 V N -0.617 119.142 119.914 -0.258 0.000 2.295 108 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 108 V C 2.457 178.451 176.094 -0.167 0.000 1.049 108 V CA 1.506 63.685 62.300 -0.201 0.000 1.024 108 V CB -0.187 31.497 31.823 -0.232 0.000 0.648 108 V HN 0.179 nan 8.190 nan 0.000 0.447 109 V N -0.008 119.822 119.914 -0.140 0.000 2.287 109 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 109 V C 2.175 178.200 176.094 -0.116 0.000 1.053 109 V CA 2.339 64.582 62.300 -0.094 0.000 1.027 109 V CB -0.513 31.284 31.823 -0.042 0.000 0.646 109 V HN 0.459 nan 8.190 nan 0.000 0.447 110 I N -0.319 120.143 120.570 -0.181 0.000 2.286 110 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 110 I C 2.567 178.517 176.117 -0.279 0.000 1.115 110 I CA 1.480 62.663 61.300 -0.194 0.000 1.392 110 I CB -0.444 37.319 38.000 -0.396 0.000 1.065 110 I HN 0.217 nan 8.210 nan 0.000 0.418 111 S N -0.083 115.393 115.700 -0.373 0.000 2.382 111 S HA -0.189 4.281 4.470 -0.000 0.000 0.228 111 S C 2.092 176.662 174.600 -0.051 0.000 1.027 111 S CA 1.841 59.965 58.200 -0.127 0.000 0.991 111 S CB -0.298 62.890 63.200 -0.020 0.000 0.823 111 S HN 0.449 nan 8.310 nan 0.000 0.469 112 T N 1.874 116.371 114.554 -0.096 0.000 2.652 112 T HA -0.046 4.303 4.350 -0.000 0.000 0.267 112 T C 1.756 176.359 174.700 -0.161 0.000 1.039 112 T CA 1.407 63.447 62.100 -0.099 0.000 1.153 112 T CB -0.219 68.592 68.868 -0.095 0.000 0.863 112 T HN 0.347 nan 8.240 nan 0.000 0.428 113 M N -0.962 118.483 119.600 -0.258 0.000 2.357 113 M HA 0.199 4.679 4.480 -0.000 0.000 0.266 113 M C -0.030 175.776 176.300 -0.823 0.000 1.095 113 M CA 1.066 55.996 55.300 -0.616 0.000 1.156 113 M CB 0.430 32.498 32.600 -0.886 0.000 1.365 113 M HN 0.128 nan 8.290 nan 0.000 0.447 114 F N -0.228 119.700 119.950 -0.037 0.000 2.564 114 F HA 0.317 4.843 4.527 -0.002 0.000 0.329 114 F C -1.826 174.012 175.800 0.062 0.000 1.458 114 F CA -2.018 55.984 58.000 0.004 0.000 1.117 114 F CB -0.174 38.823 39.000 -0.004 0.000 1.383 114 F HN -0.098 nan 8.300 nan 0.000 0.571 115 P HA -0.242 nan 4.420 nan 0.000 0.216 115 P C 1.621 179.028 177.300 0.178 0.000 1.150 115 P CA 1.527 64.718 63.100 0.152 0.000 0.837 115 P CB 0.431 32.175 31.700 0.073 0.000 0.786 116 K N 0.153 120.644 120.400 0.151 0.000 2.228 116 K HA -0.093 4.227 4.320 -0.000 0.000 0.202 116 K C 1.626 178.308 176.600 0.138 0.000 1.051 116 K CA 1.005 57.366 56.287 0.124 0.000 0.960 116 K CB 0.063 32.618 32.500 0.092 0.000 0.743 116 K HN -0.024 nan 8.250 nan 0.000 0.458 117 E N -0.417 119.897 120.200 0.191 0.000 2.318 117 E HA -0.034 4.315 4.350 -0.000 0.000 0.193 117 E C -0.118 176.606 176.600 0.207 0.000 0.998 117 E CA 0.186 56.682 56.400 0.161 0.000 0.859 117 E CB 0.086 29.864 29.700 0.129 0.000 0.812 117 E HN 0.111 nan 8.360 nan 0.000 0.492 118 F N 2.845 122.845 119.950 0.082 0.000 2.626 118 F HA 0.118 4.643 4.527 -0.005 0.000 0.353 118 F C 0.357 176.206 175.800 0.082 0.000 1.230 118 F CA -0.611 57.433 58.000 0.073 0.000 1.298 118 F CB -0.614 38.431 39.000 0.075 0.000 1.670 118 F HN -0.190 nan 8.300 nan 0.000 0.633 119 T N 1.328 115.803 114.554 -0.132 0.000 2.816 119 T HA 0.288 4.638 4.350 -0.000 0.000 0.282 119 T C -1.667 172.887 174.700 -0.244 0.000 0.993 119 T CA -1.647 60.372 62.100 -0.135 0.000 0.994 119 T CB 1.281 70.117 68.868 -0.055 0.000 1.025 119 T HN 0.115 nan 8.240 nan 0.000 0.529 120 P HA -0.089 nan 4.420 nan 0.000 0.215 120 P C 1.267 178.504 177.300 -0.104 0.000 1.157 120 P CA 1.111 64.145 63.100 -0.110 0.000 0.868 120 P CB 0.009 31.666 31.700 -0.072 0.000 0.788 121 E N 0.005 120.158 120.200 -0.079 0.000 2.058 121 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 121 E C 2.165 178.738 176.600 -0.046 0.000 0.997 121 E CA 1.685 58.054 56.400 -0.052 0.000 0.801 121 E CB -1.572 28.108 29.700 -0.033 0.000 0.746 121 E HN 0.175 nan 8.360 nan 0.000 0.450 122 A N 0.362 123.138 122.820 -0.072 0.000 1.972 122 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 122 A C 2.098 179.655 177.584 -0.045 0.000 1.169 122 A CA 1.897 53.904 52.037 -0.051 0.000 0.635 122 A CB -0.847 18.124 19.000 -0.048 0.000 0.810 122 A HN 0.490 nan 8.150 nan 0.000 0.446 123 H N -0.411 118.444 119.070 -0.358 0.000 2.321 123 H HA -0.119 4.434 4.556 -0.004 0.000 0.300 123 H C 1.975 177.267 175.328 -0.060 0.000 1.087 123 H CA 1.613 57.456 56.048 -0.342 0.000 1.319 123 H CB 0.086 29.543 29.762 -0.508 0.000 1.379 123 H HN 0.228 nan 8.280 nan 0.000 0.501 124 V N 0.232 120.175 119.914 0.048 0.000 2.282 124 V HA -0.287 3.833 4.120 -0.000 0.000 0.249 124 V C 2.422 178.571 176.094 0.092 0.000 1.057 124 V CA 2.105 64.425 62.300 0.033 0.000 1.032 124 V CB -0.712 31.107 31.823 -0.008 0.000 0.645 124 V HN 0.447 nan 8.190 nan 0.000 0.447 125 S N 0.111 115.861 115.700 0.083 0.000 2.406 125 S HA -0.046 4.423 4.470 -0.000 0.000 0.228 125 S C 1.819 176.515 174.600 0.160 0.000 1.020 125 S CA 1.147 59.404 58.200 0.095 0.000 0.965 125 S CB -0.316 62.915 63.200 0.051 0.000 0.798 125 S HN 0.437 nan 8.310 nan 0.000 0.488 126 L N 2.199 123.536 121.223 0.191 0.000 2.141 126 L HA -0.009 4.330 4.340 -0.000 0.000 0.209 126 L C 1.715 178.773 176.870 0.312 0.000 1.094 126 L CA 1.662 56.665 54.840 0.272 0.000 0.763 126 L CB -0.613 41.637 42.059 0.318 0.000 0.908 126 L HN 0.099 nan 8.230 nan 0.000 0.437 127 D N -0.667 119.898 120.400 0.275 0.000 2.103 127 D HA -0.167 4.472 4.640 -0.000 0.000 0.199 127 D C 2.081 178.479 176.300 0.163 0.000 0.978 127 D CA 1.263 55.403 54.000 0.234 0.000 0.829 127 D CB 0.104 41.063 40.800 0.265 0.000 0.981 127 D HN 0.275 nan 8.370 nan 0.000 0.464 128 K N -0.584 119.904 120.400 0.147 0.000 2.103 128 K HA -0.150 4.169 4.320 -0.000 0.000 0.207 128 K C 2.093 178.765 176.600 0.120 0.000 1.048 128 K CA 0.819 57.170 56.287 0.107 0.000 0.930 128 K CB -0.340 32.215 32.500 0.092 0.000 0.716 128 K HN 0.215 nan 8.250 nan 0.000 0.444 129 F N 2.024 121.985 119.950 0.019 0.000 2.075 129 F HA -0.159 4.370 4.527 0.004 0.000 0.297 129 F C 1.823 177.608 175.800 -0.026 0.000 1.113 129 F CA 1.342 59.336 58.000 -0.010 0.000 1.218 129 F CB -0.272 38.720 39.000 -0.012 0.000 0.984 129 F HN -0.138 nan 8.300 nan 0.000 0.472 130 L N -0.524 120.654 121.223 -0.075 0.000 2.131 130 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 130 L C 2.465 179.236 176.870 -0.165 0.000 1.092 130 L CA 1.321 56.050 54.840 -0.186 0.000 0.759 130 L CB -0.901 41.171 42.059 0.022 0.000 0.903 130 L HN 0.127 nan 8.230 nan 0.000 0.435 131 S N 0.044 115.702 115.700 -0.070 0.000 2.383 131 S HA -0.091 4.378 4.470 -0.000 0.000 0.227 131 S C 2.044 176.575 174.600 -0.115 0.000 1.026 131 S CA 1.143 59.310 58.200 -0.056 0.000 0.981 131 S CB -0.444 62.756 63.200 -0.001 0.000 0.818 131 S HN 0.600 nan 8.310 nan 0.000 0.472 132 G N 1.417 110.123 108.800 -0.156 0.000 2.408 132 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.217 132 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.217 132 G C 1.438 176.168 174.900 -0.283 0.000 1.150 132 G CA 0.847 45.842 45.100 -0.176 0.000 0.776 132 G HN 0.407 nan 8.290 nan 0.000 0.542 133 V N 1.737 121.381 119.914 -0.450 0.000 2.255 133 V HA -0.202 3.917 4.120 -0.000 0.000 0.247 133 V C 3.351 179.192 176.094 -0.422 0.000 1.051 133 V CA 2.177 64.182 62.300 -0.491 0.000 1.018 133 V CB -1.059 30.383 31.823 -0.636 0.000 0.641 133 V HN 0.474 nan 8.190 nan 0.000 0.445 134 A N -0.270 122.330 122.820 -0.368 0.000 1.883 134 A HA -0.225 4.094 4.320 -0.000 0.000 0.217 134 A C 2.184 179.630 177.584 -0.230 0.000 1.186 134 A CA 2.258 54.082 52.037 -0.355 0.000 0.624 134 A CB -0.669 18.266 19.000 -0.108 0.000 0.822 134 A HN 0.433 nan 8.150 nan 0.000 0.444 135 L N -0.333 120.806 121.223 -0.140 0.000 2.046 135 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 135 L C 2.724 179.526 176.870 -0.114 0.000 1.077 135 L CA 2.122 56.918 54.840 -0.074 0.000 0.747 135 L CB -1.062 40.966 42.059 -0.052 0.000 0.896 135 L HN 0.374 nan 8.230 nan 0.000 0.432 136 A N -0.928 121.787 122.820 -0.176 0.000 1.877 136 A HA -0.189 4.130 4.320 -0.000 0.000 0.216 136 A C 2.123 179.578 177.584 -0.216 0.000 1.186 136 A CA 1.789 53.721 52.037 -0.175 0.000 0.620 136 A CB -0.920 17.964 19.000 -0.193 0.000 0.822 136 A HN 0.391 nan 8.150 nan 0.000 0.443 137 L N -0.581 120.435 121.223 -0.344 0.000 2.265 137 L HA -0.025 4.315 4.340 -0.000 0.000 0.215 137 L C 2.598 179.272 176.870 -0.326 0.000 1.117 137 L CA 1.487 56.058 54.840 -0.447 0.000 0.782 137 L CB -0.900 40.645 42.059 -0.857 0.000 0.914 137 L HN 0.412 nan 8.230 nan 0.000 0.441 138 A N -1.790 120.928 122.820 -0.171 0.000 2.208 138 A HA -0.057 4.263 4.320 -0.000 0.000 0.209 138 A C 2.058 179.626 177.584 -0.025 0.000 1.161 138 A CA 0.528 52.566 52.037 0.001 0.000 0.782 138 A CB -0.255 18.916 19.000 0.285 0.000 0.816 138 A HN 0.300 nan 8.150 nan 0.000 0.477 139 E N 1.271 121.426 120.200 -0.074 0.000 2.114 139 E HA -0.182 4.168 4.350 -0.000 0.000 0.199 139 E C 1.578 178.165 176.600 -0.022 0.000 1.008 139 E CA 1.366 57.743 56.400 -0.038 0.000 0.810 139 E CB -0.146 29.515 29.700 -0.066 0.000 0.739 139 E HN 0.542 nan 8.360 nan 0.000 0.456 140 R N -0.381 120.069 120.500 -0.083 0.000 2.391 140 R HA 0.039 4.379 4.340 -0.000 0.000 0.249 140 R C 1.075 177.436 176.300 0.101 0.000 0.957 140 R CA -0.050 56.052 56.100 0.002 0.000 1.093 140 R CB -0.059 30.245 30.300 0.005 0.000 1.156 140 R HN 0.272 nan 8.270 nan 0.000 0.526 141 Y N 1.716 122.100 120.300 0.141 0.000 2.092 141 Y HA -0.159 4.394 4.550 0.005 0.000 0.282 141 Y C 1.181 177.149 175.900 0.114 0.000 1.126 141 Y CA 1.272 59.445 58.100 0.122 0.000 1.111 141 Y CB 0.086 38.595 38.460 0.082 0.000 0.987 141 Y HN 0.051 nan 8.280 nan 0.000 0.489 142 R N 0.000 120.673 120.500 0.289 0.000 2.786 142 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 142 R CA 0.000 56.201 56.100 0.169 0.000 0.921 142 R CB 0.000 30.370 30.300 0.117 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535