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 1je0_1_B DATA FIRST_RESID 3 DATA SEQUENCE PVHILAKKGE VAERVLVVGD PGRARLLSTL LQNPKLTNEN RGFLVYTGKY DATA SEQUENCE NGETVSIATH GIGGPSIAIV LEELAMLGAN VFIRYGTTGA LVPYINLGEY DATA SEQUENCE IIVTGASYNQ GGLFYQYLRD NACVASTPDF ELTNKLVTSF SKRNLKYYVG DATA SEQUENCE NVFSSDAFYA EDEEFVKKWS SRGNIAVEME CATLFTLSKV KGWKSATVLV DATA SEQUENCE VSDNLAXXXX XXXXEELEKS VMDGAKAVLD TLTS 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.291 177.300 -0.015 0.000 1.155 3 P CA 0.000 63.110 63.100 0.016 0.000 0.800 3 P CB 0.000 31.709 31.700 0.016 0.000 0.726 4 V N 0.073 119.966 119.914 -0.036 0.000 3.085 4 V HA -0.033 4.087 4.120 0.000 0.000 0.245 4 V C 1.163 177.053 176.094 -0.340 0.000 1.114 4 V CA 1.374 63.549 62.300 -0.209 0.000 1.108 4 V CB -0.474 31.146 31.823 -0.338 0.000 0.798 4 V HN 0.656 nan 8.190 nan 0.000 0.471 5 H N -0.987 118.086 119.070 0.005 0.000 2.506 5 H HA 0.390 4.946 4.556 0.000 0.000 0.289 5 H C 0.703 176.058 175.328 0.045 0.000 1.009 5 H CA 0.206 56.279 56.048 0.042 0.000 1.303 5 H CB 0.448 30.225 29.762 0.024 0.000 1.453 5 H HN 0.220 nan 8.280 nan 0.000 0.526 6 I N 2.491 123.117 120.570 0.093 0.000 2.297 6 I HA 0.088 4.258 4.170 0.000 0.000 0.291 6 I C -0.126 176.005 176.117 0.024 0.000 1.033 6 I CA -0.039 61.288 61.300 0.045 0.000 1.253 6 I CB 1.448 39.438 38.000 -0.017 0.000 1.396 6 I HN 0.191 nan 8.210 nan 0.000 0.476 7 L N 6.702 127.939 121.223 0.023 0.000 2.783 7 L HA 0.387 4.727 4.340 0.000 0.000 0.236 7 L C 1.025 177.893 176.870 -0.003 0.000 1.225 7 L CA -0.239 54.604 54.840 0.005 0.000 1.026 7 L CB -0.275 41.786 42.059 0.003 0.000 1.314 7 L HN 0.609 nan 8.230 nan 0.000 0.489 8 A N 0.616 123.433 122.820 -0.005 0.000 2.407 8 A HA 0.319 4.639 4.320 0.000 0.000 0.248 8 A C 0.282 177.861 177.584 -0.009 0.000 1.082 8 A CA -0.167 51.863 52.037 -0.012 0.000 0.785 8 A CB 0.354 19.344 19.000 -0.015 0.000 1.020 8 A HN 0.282 nan 8.150 nan 0.000 0.489 9 K N 1.350 121.745 120.400 -0.009 0.000 2.249 9 K HA 0.162 4.482 4.320 0.000 0.000 0.280 9 K C -0.043 176.553 176.600 -0.006 0.000 1.033 9 K CA -0.397 55.886 56.287 -0.006 0.000 0.946 9 K CB 1.055 33.551 32.500 -0.006 0.000 1.005 9 K HN 0.678 nan 8.250 nan 0.000 0.469 10 K N 0.730 121.128 120.400 -0.004 0.000 2.472 10 K HA -0.048 4.272 4.320 0.000 0.000 0.280 10 K C 0.696 177.293 176.600 -0.004 0.000 1.028 10 K CA 1.134 57.419 56.287 -0.003 0.000 1.045 10 K CB 0.157 32.657 32.500 0.000 0.000 0.902 10 K HN 0.862 nan 8.250 nan 0.000 0.478 11 G N 3.397 112.193 108.800 -0.007 0.000 2.284 11 G HA2 -0.190 3.770 3.960 0.000 0.000 0.201 11 G HA3 -0.190 3.770 3.960 0.000 0.000 0.201 11 G C 0.491 175.387 174.900 -0.007 0.000 0.998 11 G CA 0.050 45.147 45.100 -0.006 0.000 0.651 11 G HN 0.712 nan 8.290 nan 0.000 0.489 12 E N -0.321 119.874 120.200 -0.008 0.000 2.472 12 E HA 0.330 4.680 4.350 0.000 0.000 0.196 12 E C 0.135 176.730 176.600 -0.009 0.000 1.033 12 E CA 0.225 56.621 56.400 -0.007 0.000 0.886 12 E CB 1.251 30.946 29.700 -0.008 0.000 0.944 12 E HN 0.289 nan 8.360 nan 0.000 0.492 13 V N 1.858 121.763 119.914 -0.015 0.000 2.384 13 V HA 0.407 4.527 4.120 0.000 0.000 0.287 13 V C 0.187 176.259 176.094 -0.036 0.000 1.020 13 V CA -0.723 61.563 62.300 -0.022 0.000 0.850 13 V CB 1.270 33.078 31.823 -0.025 0.000 0.987 13 V HN 0.138 nan 8.190 nan 0.000 0.436 14 A N 3.607 126.402 122.820 -0.041 0.000 2.346 14 A HA 0.368 4.688 4.320 0.000 0.000 0.252 14 A C 1.071 178.591 177.584 -0.107 0.000 1.089 14 A CA -0.128 51.874 52.037 -0.057 0.000 0.797 14 A CB 0.232 19.206 19.000 -0.044 0.000 1.047 14 A HN 0.910 nan 8.150 nan 0.000 0.494 15 E N -0.008 120.125 120.200 -0.110 0.000 2.152 15 E HA -0.098 4.252 4.350 0.000 0.000 0.192 15 E C 0.060 176.514 176.600 -0.244 0.000 0.983 15 E CA 0.758 57.060 56.400 -0.162 0.000 0.818 15 E CB 0.045 29.679 29.700 -0.110 0.000 0.758 15 E HN 0.536 nan 8.360 nan 0.000 0.467 16 R N 0.937 121.329 120.500 -0.179 0.000 2.229 16 R HA 0.351 4.691 4.340 0.000 0.000 0.328 16 R C -0.993 175.206 176.300 -0.168 0.000 1.009 16 R CA -0.299 55.691 56.100 -0.184 0.000 0.864 16 R CB 1.760 31.996 30.300 -0.107 0.000 1.085 16 R HN -0.157 nan 8.270 nan 0.000 0.453 17 V N 4.716 124.506 119.914 -0.206 0.000 2.638 17 V HA 0.318 4.438 4.120 0.000 0.000 0.306 17 V C -0.550 175.558 176.094 0.023 0.000 1.052 17 V CA -0.896 61.356 62.300 -0.081 0.000 0.885 17 V CB 2.127 33.918 31.823 -0.053 0.000 0.999 17 V HN 0.637 nan 8.190 nan 0.000 0.424 18 L N 6.443 127.692 121.223 0.042 0.000 2.264 18 L HA 0.751 5.091 4.340 0.000 0.000 0.289 18 L C -0.362 176.591 176.870 0.138 0.000 1.044 18 L CA -0.501 54.384 54.840 0.075 0.000 0.807 18 L CB 1.362 43.427 42.059 0.009 0.000 1.192 18 L HN 0.682 nan 8.230 nan 0.000 0.425 19 V N 4.389 124.423 119.914 0.199 0.000 2.513 19 V HA 0.807 4.927 4.120 0.000 0.000 0.299 19 V C -0.367 175.861 176.094 0.223 0.000 1.035 19 V CA -0.479 61.959 62.300 0.230 0.000 0.889 19 V CB 1.523 33.526 31.823 0.302 0.000 0.988 19 V HN 0.583 nan 8.190 nan 0.000 0.440 20 V N 1.531 121.476 119.914 0.051 0.000 2.962 20 V HA 0.891 5.011 4.120 0.000 0.000 0.313 20 V C 0.917 176.641 176.094 -0.615 0.000 1.099 20 V CA 0.207 62.433 62.300 -0.122 0.000 0.971 20 V CB 1.450 33.271 31.823 -0.003 0.000 1.028 20 V HN 1.035 nan 8.190 nan 0.000 0.430 21 G N 0.777 109.156 108.800 -0.701 0.000 2.464 21 G HA2 -0.011 3.949 3.960 0.000 0.000 0.217 21 G HA3 -0.011 3.949 3.960 0.000 0.000 0.217 21 G C 0.290 175.031 174.900 -0.264 0.000 1.138 21 G CA 0.806 45.486 45.100 -0.699 0.000 0.793 21 G HN 0.829 nan 8.290 nan 0.000 0.539 22 D N 0.006 120.305 120.400 -0.169 0.000 2.317 22 D HA 0.333 4.973 4.640 0.000 0.000 0.234 22 D C -1.424 174.845 176.300 -0.051 0.000 1.112 22 D CA -2.533 51.412 54.000 -0.093 0.000 0.840 22 D CB 1.973 42.729 40.800 -0.073 0.000 1.078 22 D HN -0.083 nan 8.370 nan 0.000 0.486 23 P HA -0.073 nan 4.420 nan 0.000 0.216 23 P C 1.313 178.637 177.300 0.039 0.000 1.150 23 P CA 1.160 64.267 63.100 0.011 0.000 0.843 23 P CB 0.224 31.912 31.700 -0.021 0.000 0.787 24 G N -0.375 108.429 108.800 0.006 0.000 2.432 24 G HA2 -0.268 3.692 3.960 0.000 0.000 0.219 24 G HA3 -0.268 3.692 3.960 0.000 0.000 0.219 24 G C 1.755 176.660 174.900 0.007 0.000 1.135 24 G CA 0.493 45.598 45.100 0.008 0.000 0.767 24 G HN 0.241 nan 8.290 nan 0.000 0.550 25 R N 0.286 120.789 120.500 0.004 0.000 2.119 25 R HA 0.174 4.514 4.340 0.000 0.000 0.222 25 R C 2.840 179.155 176.300 0.026 0.000 1.088 25 R CA 1.099 57.207 56.100 0.013 0.000 0.984 25 R CB -0.242 30.062 30.300 0.007 0.000 0.884 25 R HN 0.274 nan 8.270 nan 0.000 0.447 26 A N 1.231 124.083 122.820 0.052 0.000 1.877 26 A HA -0.198 4.122 4.320 0.000 0.000 0.216 26 A C 2.165 179.736 177.584 -0.022 0.000 1.186 26 A CA 1.458 53.554 52.037 0.099 0.000 0.620 26 A CB -0.560 18.568 19.000 0.214 0.000 0.822 26 A HN 0.363 nan 8.150 nan 0.000 0.443 27 R N -0.832 119.664 120.500 -0.007 0.000 2.075 27 R HA -0.112 4.228 4.340 0.000 0.000 0.232 27 R C 2.049 178.207 176.300 -0.237 0.000 1.126 27 R CA 1.636 57.600 56.100 -0.227 0.000 0.963 27 R CB -0.388 29.916 30.300 0.005 0.000 0.858 27 R HN 0.432 nan 8.270 nan 0.000 0.435 28 L N 1.091 122.252 121.223 -0.103 0.000 2.027 28 L HA -0.090 4.250 4.340 0.000 0.000 0.206 28 L C 1.923 178.745 176.870 -0.079 0.000 1.074 28 L CA 1.660 56.457 54.840 -0.071 0.000 0.745 28 L CB -0.316 41.731 42.059 -0.020 0.000 0.898 28 L HN 0.225 nan 8.230 nan 0.000 0.433 29 L N -0.494 120.689 121.223 -0.066 0.000 2.376 29 L HA -0.084 4.256 4.340 0.000 0.000 0.219 29 L C 2.502 179.308 176.870 -0.106 0.000 1.133 29 L CA 0.946 55.755 54.840 -0.051 0.000 0.816 29 L CB -0.741 41.318 42.059 0.001 0.000 0.933 29 L HN 0.490 nan 8.230 nan 0.000 0.449 30 S N -1.131 114.434 115.700 -0.226 0.000 2.447 30 S HA -0.164 4.306 4.470 0.000 0.000 0.233 30 S C 1.990 176.494 174.600 -0.159 0.000 1.006 30 S CA 1.280 59.310 58.200 -0.282 0.000 0.957 30 S CB -0.818 61.924 63.200 -0.763 0.000 0.773 30 S HN 0.572 nan 8.310 nan 0.000 0.507 31 T N -0.084 114.392 114.554 -0.129 0.000 3.051 31 T HA 0.198 4.548 4.350 0.000 0.000 0.269 31 T C 1.460 176.151 174.700 -0.016 0.000 1.127 31 T CA 0.503 62.564 62.100 -0.065 0.000 1.107 31 T CB -0.602 68.234 68.868 -0.053 0.000 0.898 31 T HN 0.432 nan 8.240 nan 0.000 0.517 32 L N -0.156 121.065 121.223 -0.003 0.000 2.558 32 L HA 0.399 4.739 4.340 0.000 0.000 0.225 32 L C 0.757 177.716 176.870 0.149 0.000 1.128 32 L CA 0.039 54.919 54.840 0.066 0.000 0.868 32 L CB -0.083 42.000 42.059 0.040 0.000 1.006 32 L HN 0.272 nan 8.230 nan 0.000 0.454 33 L N -0.458 120.817 121.223 0.087 0.000 2.375 33 L HA 0.284 4.624 4.340 0.000 0.000 0.268 33 L C -0.005 176.908 176.870 0.072 0.000 1.058 33 L CA -0.568 54.346 54.840 0.123 0.000 0.803 33 L CB 1.005 43.108 42.059 0.074 0.000 1.212 33 L HN 0.049 nan 8.230 nan 0.000 0.451 34 Q N 1.218 121.057 119.800 0.064 0.000 2.256 34 Q HA 0.137 4.477 4.340 0.000 0.000 0.254 34 Q C -0.053 175.965 176.000 0.030 0.000 0.916 34 Q CA -0.265 55.554 55.803 0.026 0.000 0.932 34 Q CB 0.832 29.572 28.738 0.004 0.000 1.207 34 Q HN 0.567 nan 8.270 nan 0.000 0.426 35 N N 1.643 120.357 118.700 0.023 0.000 2.705 35 N HA -0.139 4.601 4.740 0.000 0.000 0.255 35 N C -2.408 173.130 175.510 0.046 0.000 1.008 35 N CA -0.683 52.384 53.050 0.028 0.000 0.742 35 N CB -0.200 38.300 38.487 0.022 0.000 0.906 35 N HN 0.338 nan 8.380 nan 0.000 0.541 36 P HA 0.141 nan 4.420 nan 0.000 0.268 36 P C -0.661 176.717 177.300 0.130 0.000 1.205 36 P CA 0.447 63.603 63.100 0.094 0.000 0.771 36 P CB 0.672 32.410 31.700 0.062 0.000 0.858 37 K N 2.291 122.786 120.400 0.158 0.000 2.443 37 K HA 0.367 4.687 4.320 0.000 0.000 0.252 37 K C -0.912 175.755 176.600 0.112 0.000 0.933 37 K CA -1.041 55.320 56.287 0.123 0.000 0.792 37 K CB 2.065 34.601 32.500 0.061 0.000 1.185 37 K HN 0.321 nan 8.250 nan 0.000 0.425 38 L N 3.420 124.666 121.223 0.038 0.000 2.407 38 L HA 0.134 4.474 4.340 0.000 0.000 0.282 38 L C 0.970 177.749 176.870 -0.153 0.000 1.110 38 L CA 0.622 55.322 54.840 -0.234 0.000 0.863 38 L CB 0.322 42.240 42.059 -0.236 0.000 1.207 38 L HN 0.784 nan 8.230 nan 0.000 0.454 39 T N 0.843 115.303 114.554 -0.158 0.000 3.086 39 T HA 0.231 4.581 4.350 0.000 0.000 0.250 39 T C 0.566 175.216 174.700 -0.083 0.000 1.074 39 T CA -0.194 61.856 62.100 -0.084 0.000 0.988 39 T CB -0.478 68.362 68.868 -0.047 0.000 0.988 39 T HN 0.646 nan 8.240 nan 0.000 0.530 40 N N 0.609 119.233 118.700 -0.127 0.000 2.928 40 N HA 0.027 4.767 4.740 0.000 0.000 0.247 40 N C -0.898 174.557 175.510 -0.092 0.000 1.141 40 N CA -0.232 52.773 53.050 -0.075 0.000 0.977 40 N CB 1.787 40.258 38.487 -0.026 0.000 1.663 40 N HN 0.437 nan 8.380 nan 0.000 0.509 41 E N 0.941 121.116 120.200 -0.040 0.000 2.712 41 E HA 0.068 4.418 4.350 0.000 0.000 0.221 41 E C -0.466 176.139 176.600 0.009 0.000 0.943 41 E CA -0.433 55.947 56.400 -0.032 0.000 1.259 41 E CB 0.023 29.693 29.700 -0.050 0.000 1.167 41 E HN 0.417 nan 8.360 nan 0.000 0.569 42 N N 2.299 121.022 118.700 0.039 0.000 2.356 42 N HA -0.070 4.670 4.740 0.000 0.000 0.252 42 N C -0.078 175.498 175.510 0.110 0.000 1.241 42 N CA 0.688 53.776 53.050 0.062 0.000 0.861 42 N CB 0.241 38.772 38.487 0.072 0.000 1.075 42 N HN 0.234 nan 8.380 nan 0.000 0.461 43 R N 2.037 122.567 120.500 0.050 0.000 3.863 43 R HA -0.232 4.108 4.340 0.000 0.000 0.313 43 R C 0.979 177.124 176.300 -0.260 0.000 1.202 43 R CA 0.760 56.851 56.100 -0.015 0.000 0.852 43 R CB -2.066 28.344 30.300 0.183 0.000 1.292 43 R HN 1.021 nan 8.270 nan 0.000 0.519 44 G N -0.790 107.906 108.800 -0.173 0.000 2.184 44 G HA2 -0.354 3.606 3.960 0.000 0.000 0.264 44 G HA3 -0.354 3.606 3.960 0.000 0.000 0.264 44 G C 0.195 174.950 174.900 -0.242 0.000 0.975 44 G CA 0.344 45.304 45.100 -0.232 0.000 0.642 44 G HN 0.362 nan 8.290 nan 0.000 0.536 45 F N 2.146 122.090 119.950 -0.009 0.000 2.678 45 F HA 0.421 4.948 4.527 0.000 0.000 0.358 45 F C 1.432 177.210 175.800 -0.036 0.000 1.256 45 F CA -0.578 57.414 58.000 -0.013 0.000 1.278 45 F CB 0.040 39.042 39.000 0.003 0.000 1.681 45 F HN 0.013 nan 8.300 nan 0.000 0.661 46 L N 2.505 123.778 121.223 0.084 0.000 2.540 46 L HA 0.122 4.462 4.340 0.000 0.000 0.276 46 L C -0.077 176.775 176.870 -0.031 0.000 1.212 46 L CA -0.155 54.669 54.840 -0.028 0.000 0.893 46 L CB 0.115 42.187 42.059 0.022 0.000 1.138 46 L HN 0.096 nan 8.230 nan 0.000 0.491 47 V N 4.047 123.844 119.914 -0.195 0.000 2.577 47 V HA 0.408 4.528 4.120 0.000 0.000 0.303 47 V C -0.844 175.081 176.094 -0.282 0.000 1.042 47 V CA -0.641 61.595 62.300 -0.108 0.000 0.872 47 V CB 1.681 33.479 31.823 -0.041 0.000 0.998 47 V HN 0.397 nan 8.190 nan 0.000 0.423 48 Y N 1.559 121.875 120.300 0.027 0.000 2.429 48 Y HA 0.730 5.280 4.550 0.000 0.000 0.342 48 Y C 0.533 176.441 175.900 0.013 0.000 1.004 48 Y CA -0.663 57.448 58.100 0.020 0.000 1.075 48 Y CB 2.532 41.003 38.460 0.019 0.000 1.214 48 Y HN 0.530 nan 8.280 nan 0.000 0.455 49 T N 1.689 116.336 114.554 0.156 0.000 2.861 49 T HA 0.782 5.132 4.350 0.000 0.000 0.287 49 T C -0.112 174.641 174.700 0.087 0.000 1.003 49 T CA -0.711 61.443 62.100 0.090 0.000 0.977 49 T CB 1.658 70.552 68.868 0.044 0.000 0.996 49 T HN 0.982 nan 8.240 nan 0.000 0.448 50 G N 1.815 110.657 108.800 0.069 0.000 2.650 50 G HA2 0.633 4.593 3.960 0.000 0.000 0.310 50 G HA3 0.633 4.593 3.960 0.000 0.000 0.310 50 G C -1.849 173.087 174.900 0.060 0.000 1.270 50 G CA -0.803 44.335 45.100 0.063 0.000 0.810 50 G HN 0.569 nan 8.290 nan 0.000 0.493 51 K N -0.901 119.538 120.400 0.065 0.000 2.281 51 K HA 0.638 4.958 4.320 0.000 0.000 0.242 51 K C -2.018 174.663 176.600 0.136 0.000 0.971 51 K CA -0.783 55.548 56.287 0.073 0.000 0.834 51 K CB 2.690 35.209 32.500 0.032 0.000 1.181 51 K HN 0.510 nan 8.250 nan 0.000 0.435 52 Y N 1.801 122.086 120.300 -0.024 0.000 2.348 52 Y HA 0.042 4.592 4.550 0.000 0.000 0.321 52 Y C -1.053 174.827 175.900 -0.034 0.000 1.163 52 Y CA -0.767 57.313 58.100 -0.032 0.000 1.070 52 Y CB 0.788 39.225 38.460 -0.038 0.000 1.250 52 Y HN 0.873 nan 8.280 nan 0.000 0.425 53 N N 2.902 121.426 118.700 -0.294 0.000 2.699 53 N HA -0.160 4.580 4.740 0.000 0.000 0.256 53 N C 0.686 176.165 175.510 -0.052 0.000 0.993 53 N CA 1.847 54.788 53.050 -0.182 0.000 0.759 53 N CB -1.430 36.958 38.487 -0.166 0.000 0.906 53 N HN 1.736 nan 8.380 nan 0.000 0.541 54 G N -2.492 106.283 108.800 -0.042 0.000 2.199 54 G HA2 -0.326 3.634 3.960 0.000 0.000 0.254 54 G HA3 -0.326 3.634 3.960 0.000 0.000 0.254 54 G C -0.163 174.738 174.900 0.003 0.000 0.982 54 G CA 0.506 45.595 45.100 -0.018 0.000 0.632 54 G HN 0.828 nan 8.290 nan 0.000 0.529 55 E N 0.246 120.461 120.200 0.026 0.000 2.277 55 E HA 0.693 5.043 4.350 0.000 0.000 0.266 55 E C -0.054 176.568 176.600 0.037 0.000 0.901 55 E CA -0.230 56.186 56.400 0.027 0.000 0.782 55 E CB 1.275 30.993 29.700 0.029 0.000 1.228 55 E HN 0.088 nan 8.360 nan 0.000 0.424 56 T N 1.368 115.932 114.554 0.018 0.000 2.869 56 T HA 0.518 4.868 4.350 0.000 0.000 0.295 56 T C -0.582 174.123 174.700 0.008 0.000 0.987 56 T CA -0.393 61.717 62.100 0.017 0.000 1.109 56 T CB 0.480 69.350 68.868 0.004 0.000 0.932 56 T HN 0.173 nan 8.240 nan 0.000 0.518 57 V N 2.173 122.097 119.914 0.017 0.000 3.049 57 V HA 0.616 4.736 4.120 0.000 0.000 0.309 57 V C -0.371 175.728 176.094 0.008 0.000 1.148 57 V CA -0.917 61.380 62.300 -0.005 0.000 0.990 57 V CB 2.705 34.519 31.823 -0.016 0.000 1.039 57 V HN 0.892 nan 8.190 nan 0.000 0.430 58 S N 2.651 118.349 115.700 -0.003 0.000 2.536 58 S HA 0.759 5.229 4.470 0.000 0.000 0.298 58 S C -0.806 173.821 174.600 0.046 0.000 1.083 58 S CA -0.483 57.736 58.200 0.030 0.000 0.995 58 S CB 1.601 64.810 63.200 0.015 0.000 1.058 58 S HN 0.527 nan 8.310 nan 0.000 0.488 59 I N 2.304 122.934 120.570 0.099 0.000 2.410 59 I HA 0.622 4.792 4.170 0.000 0.000 0.286 59 I C -0.154 176.056 176.117 0.155 0.000 1.009 59 I CA -0.509 60.861 61.300 0.117 0.000 1.111 59 I CB 1.457 39.528 38.000 0.118 0.000 1.262 59 I HN 0.666 nan 8.210 nan 0.000 0.443 60 A N 4.198 127.096 122.820 0.130 0.000 2.374 60 A HA 0.810 5.130 4.320 0.000 0.000 0.317 60 A C -0.345 177.309 177.584 0.117 0.000 1.094 60 A CA -0.525 51.584 52.037 0.122 0.000 0.765 60 A CB 1.459 20.517 19.000 0.096 0.000 1.268 60 A HN 0.565 nan 8.150 nan 0.000 0.438 61 T N 1.386 116.021 114.554 0.133 0.000 2.806 61 T HA 0.428 4.778 4.350 0.000 0.000 0.290 61 T C 0.498 175.336 174.700 0.230 0.000 0.966 61 T CA 0.287 62.459 62.100 0.119 0.000 1.060 61 T CB 0.395 69.361 68.868 0.163 0.000 0.927 61 T HN 0.833 nan 8.240 nan 0.000 0.485 62 H N 0.208 119.390 119.070 0.186 0.000 2.784 62 H HA 0.553 5.109 4.556 0.000 0.000 0.273 62 H C 0.995 176.479 175.328 0.260 0.000 1.112 62 H CA -0.290 55.839 56.048 0.135 0.000 1.162 62 H CB -0.292 29.460 29.762 -0.017 0.000 1.586 62 H HN 0.936 nan 8.280 nan 0.000 0.548 63 G N 0.751 109.740 108.800 0.314 0.000 2.645 63 G HA2 -0.267 3.693 3.960 0.000 0.000 0.246 63 G HA3 -0.267 3.693 3.960 0.000 0.000 0.246 63 G C -0.515 174.519 174.900 0.223 0.000 1.322 63 G CA -0.076 45.160 45.100 0.227 0.000 0.898 63 G HN 0.417 nan 8.290 nan 0.000 0.573 64 I N 1.586 122.233 120.570 0.128 0.000 2.433 64 I HA 0.634 4.804 4.170 0.000 0.000 0.292 64 I C 0.763 176.913 176.117 0.055 0.000 1.001 64 I CA 0.256 61.607 61.300 0.084 0.000 1.119 64 I CB 1.341 39.344 38.000 0.006 0.000 1.289 64 I HN 2.128 nan 8.210 nan 0.000 0.438 65 G N 3.424 112.238 108.800 0.022 0.000 2.650 65 G HA2 -0.049 3.911 3.960 0.000 0.000 0.686 65 G HA3 -0.049 3.911 3.960 0.000 0.000 0.686 65 G C 0.495 175.355 174.900 -0.066 0.000 1.205 65 G CA -0.433 44.656 45.100 -0.019 0.000 0.781 65 G HN 0.978 nan 8.290 nan 0.000 0.648 66 G N 0.621 109.367 108.800 -0.091 0.000 2.446 66 G HA2 0.009 3.969 3.960 0.000 0.000 0.217 66 G HA3 0.009 3.969 3.960 0.000 0.000 0.217 66 G C 0.145 174.963 174.900 -0.136 0.000 1.168 66 G CA 2.097 47.108 45.100 -0.149 0.000 0.771 66 G HN 0.697 nan 8.290 nan 0.000 0.551 67 P HA -0.082 nan 4.420 nan 0.000 0.216 67 P C 2.265 179.519 177.300 -0.075 0.000 1.150 67 P CA 1.770 64.829 63.100 -0.069 0.000 0.837 67 P CB -0.028 31.650 31.700 -0.037 0.000 0.786 68 S N -1.182 114.489 115.700 -0.048 0.000 2.357 68 S HA -0.091 4.379 4.470 0.000 0.000 0.221 68 S C 1.864 176.404 174.600 -0.100 0.000 1.031 68 S CA 0.647 58.835 58.200 -0.020 0.000 0.982 68 S CB -0.947 62.319 63.200 0.110 0.000 0.853 68 S HN -0.013 nan 8.310 nan 0.000 0.458 69 I N 1.203 121.696 120.570 -0.128 0.000 2.394 69 I HA -0.102 4.068 4.170 0.000 0.000 0.251 69 I C 2.365 178.334 176.117 -0.246 0.000 1.136 69 I CA 1.167 62.325 61.300 -0.238 0.000 1.425 69 I CB -0.461 37.275 38.000 -0.439 0.000 1.079 69 I HN 0.412 nan 8.210 nan 0.000 0.425 70 A N 1.124 123.829 122.820 -0.192 0.000 1.877 70 A HA -0.212 4.108 4.320 0.000 0.000 0.216 70 A C 2.216 179.735 177.584 -0.109 0.000 1.186 70 A CA 1.807 53.764 52.037 -0.134 0.000 0.620 70 A CB -0.874 18.094 19.000 -0.053 0.000 0.822 70 A HN 0.505 nan 8.150 nan 0.000 0.443 71 I N -0.509 119.970 120.570 -0.152 0.000 2.179 71 I HA -0.226 3.944 4.170 0.000 0.000 0.242 71 I C 2.382 178.352 176.117 -0.246 0.000 1.088 71 I CA 1.260 62.444 61.300 -0.193 0.000 1.357 71 I CB -0.309 37.486 38.000 -0.343 0.000 1.051 71 I HN 0.165 nan 8.210 nan 0.000 0.409 72 V N 1.038 120.741 119.914 -0.351 0.000 2.343 72 V HA -0.283 3.837 4.120 0.000 0.000 0.247 72 V C 2.366 178.280 176.094 -0.301 0.000 1.051 72 V CA 1.736 63.808 62.300 -0.379 0.000 1.036 72 V CB -0.519 31.055 31.823 -0.415 0.000 0.654 72 V HN 0.358 nan 8.190 nan 0.000 0.451 73 L N -0.537 120.467 121.223 -0.366 0.000 2.017 73 L HA -0.149 4.192 4.340 0.000 0.000 0.208 73 L C 2.737 179.341 176.870 -0.444 0.000 1.073 73 L CA 1.510 55.979 54.840 -0.619 0.000 0.745 73 L CB -0.705 40.931 42.059 -0.704 0.000 0.894 73 L HN 0.324 nan 8.230 nan 0.000 0.432 74 E N 0.262 120.393 120.200 -0.115 0.000 2.085 74 E HA -0.234 4.116 4.350 0.000 0.000 0.194 74 E C 2.037 178.652 176.600 0.026 0.000 0.994 74 E CA 1.362 57.820 56.400 0.097 0.000 0.801 74 E CB -0.092 29.696 29.700 0.147 0.000 0.743 74 E HN 0.613 nan 8.360 nan 0.000 0.453 75 E N 0.474 120.649 120.200 -0.041 0.000 2.112 75 E HA -0.056 4.294 4.350 0.000 0.000 0.190 75 E C 2.382 178.962 176.600 -0.033 0.000 0.979 75 E CA 0.317 56.704 56.400 -0.021 0.000 0.814 75 E CB -0.040 29.643 29.700 -0.029 0.000 0.762 75 E HN 0.196 nan 8.360 nan 0.000 0.460 76 L N 0.823 122.006 121.223 -0.068 0.000 2.083 76 L HA -0.163 4.177 4.340 0.000 0.000 0.209 76 L C 2.606 179.465 176.870 -0.018 0.000 1.083 76 L CA 0.972 55.800 54.840 -0.019 0.000 0.752 76 L CB -0.456 41.642 42.059 0.065 0.000 0.899 76 L HN 0.136 nan 8.230 nan 0.000 0.433 77 A N -0.151 122.635 122.820 -0.057 0.000 1.933 77 A HA -0.207 4.113 4.320 0.000 0.000 0.218 77 A C 2.247 179.861 177.584 0.049 0.000 1.175 77 A CA 1.558 53.569 52.037 -0.045 0.000 0.628 77 A CB -0.470 18.497 19.000 -0.055 0.000 0.814 77 A HN 0.362 nan 8.150 nan 0.000 0.444 78 M N -0.695 118.941 119.600 0.060 0.000 2.446 78 M HA -0.005 4.475 4.480 0.000 0.000 0.263 78 M C 1.234 177.554 176.300 0.032 0.000 1.066 78 M CA 0.969 56.306 55.300 0.062 0.000 1.087 78 M CB -0.244 32.391 32.600 0.057 0.000 1.406 78 M HN 0.305 nan 8.290 nan 0.000 0.459 79 L N -1.194 120.036 121.223 0.012 0.000 2.607 79 L HA 0.259 4.599 4.340 0.000 0.000 0.228 79 L C 1.297 178.159 176.870 -0.012 0.000 1.123 79 L CA 0.224 55.063 54.840 -0.001 0.000 0.890 79 L CB 0.148 42.202 42.059 -0.009 0.000 1.103 79 L HN 0.553 nan 8.230 nan 0.000 0.468 80 G N -0.359 108.432 108.800 -0.016 0.000 2.229 80 G HA2 -0.165 3.795 3.960 0.000 0.000 0.189 80 G HA3 -0.165 3.795 3.960 0.000 0.000 0.189 80 G C 0.322 175.169 174.900 -0.089 0.000 1.000 80 G CA -0.197 44.883 45.100 -0.033 0.000 0.663 80 G HN 0.354 nan 8.290 nan 0.000 0.493 81 A N 0.523 123.259 122.820 -0.141 0.000 2.388 81 A HA 0.662 4.982 4.320 0.000 0.000 0.257 81 A C 0.819 178.136 177.584 -0.446 0.000 1.095 81 A CA 0.885 52.724 52.037 -0.330 0.000 0.791 81 A CB 0.275 19.058 19.000 -0.362 0.000 1.029 81 A HN 1.264 nan 8.150 nan 0.000 0.489 82 N N -0.440 117.921 118.700 -0.565 0.000 1.986 82 N HA 0.167 4.907 4.740 0.000 0.000 0.227 82 N C -1.143 174.147 175.510 -0.367 0.000 1.387 82 N CA 0.059 52.896 53.050 -0.356 0.000 0.810 82 N CB 0.561 39.029 38.487 -0.031 0.000 1.140 82 N HN 0.247 nan 8.380 nan 0.000 0.504 83 V N 1.544 121.062 119.914 -0.660 0.000 2.482 83 V HA 0.549 4.669 4.120 0.000 0.000 0.295 83 V C -1.536 174.207 176.094 -0.585 0.000 1.026 83 V CA -0.567 61.502 62.300 -0.386 0.000 0.856 83 V CB 0.857 32.562 31.823 -0.197 0.000 1.001 83 V HN 0.071 nan 8.190 nan 0.000 0.424 84 F N 4.925 124.874 119.950 -0.002 0.000 2.507 84 F HA 0.687 5.214 4.527 0.000 0.000 0.325 84 F C -0.024 175.808 175.800 0.052 0.000 1.116 84 F CA -0.721 57.277 58.000 -0.003 0.000 0.930 84 F CB 1.914 40.895 39.000 -0.032 0.000 1.146 84 F HN 0.211 nan 8.300 nan 0.000 0.447 85 I N 3.273 123.977 120.570 0.223 0.000 2.439 85 I HA 0.362 4.532 4.170 0.000 0.000 0.283 85 I C -0.313 175.929 176.117 0.208 0.000 1.023 85 I CA -0.711 60.699 61.300 0.184 0.000 1.100 85 I CB 1.894 39.954 38.000 0.101 0.000 1.238 85 I HN 0.594 nan 8.210 nan 0.000 0.445 86 R N 5.288 125.922 120.500 0.223 0.000 2.390 86 R HA 0.258 4.598 4.340 0.000 0.000 0.291 86 R C -1.687 174.796 176.300 0.306 0.000 1.070 86 R CA -0.132 56.110 56.100 0.237 0.000 1.014 86 R CB 0.836 31.227 30.300 0.152 0.000 1.007 86 R HN 0.508 nan 8.270 nan 0.000 0.466 87 Y N 3.634 124.017 120.300 0.138 0.000 2.349 87 Y HA 0.520 5.070 4.550 0.000 0.000 0.324 87 Y C -0.565 175.404 175.900 0.115 0.000 1.005 87 Y CA -0.509 57.666 58.100 0.126 0.000 1.240 87 Y CB 1.352 39.878 38.460 0.111 0.000 1.117 87 Y HN 0.801 nan 8.280 nan 0.000 0.463 88 G N 1.963 110.720 108.800 -0.071 0.000 3.135 88 G HA2 0.577 4.537 3.960 0.000 0.000 0.278 88 G HA3 0.577 4.537 3.960 0.000 0.000 0.278 88 G C -0.967 173.834 174.900 -0.164 0.000 1.302 88 G CA -0.575 44.454 45.100 -0.118 0.000 0.880 88 G HN 0.565 nan 8.290 nan 0.000 0.574 89 T N -2.964 111.535 114.554 -0.090 0.000 2.940 89 T HA 0.742 5.092 4.350 0.000 0.000 0.288 89 T C -0.371 174.315 174.700 -0.024 0.000 1.033 89 T CA -0.528 61.531 62.100 -0.069 0.000 1.033 89 T CB 2.028 70.859 68.868 -0.062 0.000 1.079 89 T HN 0.884 nan 8.240 nan 0.000 0.496 90 T N -0.735 113.809 114.554 -0.017 0.000 2.802 90 T HA 0.658 5.008 4.350 0.000 0.000 0.311 90 T C -0.867 173.827 174.700 -0.011 0.000 1.405 90 T CA -0.399 61.698 62.100 -0.005 0.000 1.016 90 T CB 1.346 70.215 68.868 0.003 0.000 1.352 90 T HN 1.187 nan 8.240 nan 0.000 0.498 91 G N 1.242 110.036 108.800 -0.011 0.000 2.417 91 G HA2 0.663 4.623 3.960 0.000 0.000 0.320 91 G HA3 0.663 4.623 3.960 0.000 0.000 0.320 91 G C -0.057 174.832 174.900 -0.019 0.000 1.204 91 G CA -0.164 44.923 45.100 -0.021 0.000 0.923 91 G HN 0.973 nan 8.290 nan 0.000 0.466 92 A N 2.111 124.902 122.820 -0.049 0.000 2.445 92 A HA 0.496 4.816 4.320 0.000 0.000 0.242 92 A C 0.988 178.536 177.584 -0.060 0.000 1.075 92 A CA -0.303 51.682 52.037 -0.086 0.000 0.777 92 A CB 0.461 19.364 19.000 -0.162 0.000 1.013 92 A HN 0.730 nan 8.150 nan 0.000 0.493 93 L N 1.795 122.979 121.223 -0.065 0.000 2.664 93 L HA 0.154 4.494 4.340 0.000 0.000 0.233 93 L C -0.055 176.763 176.870 -0.087 0.000 1.113 93 L CA 0.123 54.952 54.840 -0.019 0.000 0.896 93 L CB 0.202 42.285 42.059 0.040 0.000 1.163 93 L HN 0.642 nan 8.230 nan 0.000 0.497 94 V N -4.158 115.624 119.914 -0.221 0.000 2.604 94 V HA 0.425 4.545 4.120 0.000 0.000 0.305 94 V C -1.777 174.066 176.094 -0.417 0.000 1.043 94 V CA -1.669 60.429 62.300 -0.337 0.000 0.888 94 V CB 1.446 32.939 31.823 -0.551 0.000 0.995 94 V HN -0.156 nan 8.190 nan 0.000 0.429 95 P HA -0.177 nan 4.420 nan 0.000 0.219 95 P C 1.171 178.400 177.300 -0.118 0.000 1.146 95 P CA 1.721 64.738 63.100 -0.139 0.000 0.808 95 P CB -0.093 31.593 31.700 -0.024 0.000 0.779 96 Y N -1.132 119.128 120.300 -0.067 0.000 2.546 96 Y HA 0.314 4.864 4.550 0.000 0.000 0.287 96 Y C 1.131 176.960 175.900 -0.119 0.000 1.158 96 Y CA -0.957 57.108 58.100 -0.059 0.000 1.307 96 Y CB -1.258 37.186 38.460 -0.026 0.000 1.036 96 Y HN -0.218 nan 8.280 nan 0.000 0.532 97 I N 3.057 123.365 120.570 -0.436 0.000 2.342 97 I HA 0.124 4.294 4.170 0.000 0.000 0.291 97 I C -0.445 175.580 176.117 -0.152 0.000 1.010 97 I CA -0.391 60.668 61.300 -0.402 0.000 1.308 97 I CB 0.594 38.197 38.000 -0.662 0.000 1.400 97 I HN 0.205 nan 8.210 nan 0.000 0.488 98 N N 6.597 125.286 118.700 -0.018 0.000 2.472 98 N HA 0.469 5.209 4.740 0.000 0.000 0.289 98 N C -0.494 175.009 175.510 -0.013 0.000 1.156 98 N CA -0.715 52.336 53.050 0.002 0.000 0.940 98 N CB 1.627 40.144 38.487 0.050 0.000 1.200 98 N HN 0.383 nan 8.380 nan 0.000 0.511 99 L N 0.500 121.711 121.223 -0.021 0.000 2.490 99 L HA 0.136 4.476 4.340 0.000 0.000 0.274 99 L C 1.621 178.464 176.870 -0.046 0.000 1.201 99 L CA 0.361 55.180 54.840 -0.035 0.000 0.869 99 L CB -0.094 41.950 42.059 -0.024 0.000 1.123 99 L HN 0.929 nan 8.230 nan 0.000 0.484 100 G N 1.516 110.261 108.800 -0.092 0.000 2.234 100 G HA2 -0.203 3.757 3.960 0.000 0.000 0.235 100 G HA3 -0.203 3.757 3.960 0.000 0.000 0.235 100 G C 0.255 174.958 174.900 -0.329 0.000 0.997 100 G CA -0.147 44.861 45.100 -0.152 0.000 0.623 100 G HN 0.639 nan 8.290 nan 0.000 0.514 101 E N -0.565 119.512 120.200 -0.205 0.000 2.351 101 E HA 0.584 4.934 4.350 0.000 0.000 0.255 101 E C -0.472 175.958 176.600 -0.284 0.000 1.188 101 E CA -0.446 55.853 56.400 -0.168 0.000 0.940 101 E CB 0.555 30.370 29.700 0.192 0.000 1.094 101 E HN 0.398 nan 8.360 nan 0.000 0.474 102 Y N -0.489 119.989 120.300 0.296 0.000 2.549 102 Y HA 0.517 5.067 4.550 0.000 0.000 0.339 102 Y C -0.036 176.014 175.900 0.251 0.000 1.053 102 Y CA -0.876 57.368 58.100 0.240 0.000 1.105 102 Y CB 1.184 39.768 38.460 0.208 0.000 1.258 102 Y HN 0.226 nan 8.280 nan 0.000 0.478 103 I N 3.162 123.916 120.570 0.308 0.000 2.439 103 I HA 0.344 4.514 4.170 0.000 0.000 0.285 103 I C -1.026 175.166 176.117 0.126 0.000 1.021 103 I CA -0.438 61.006 61.300 0.240 0.000 1.091 103 I CB 1.398 39.505 38.000 0.177 0.000 1.242 103 I HN 0.438 nan 8.210 nan 0.000 0.439 104 I N 6.907 127.524 120.570 0.080 0.000 2.312 104 I HA 0.219 4.389 4.170 0.000 0.000 0.291 104 I C -0.056 176.106 176.117 0.075 0.000 1.031 104 I CA -0.717 60.569 61.300 -0.023 0.000 1.293 104 I CB 1.254 39.155 38.000 -0.165 0.000 1.403 104 I HN 0.193 nan 8.210 nan 0.000 0.484 105 V N 5.744 125.727 119.914 0.115 0.000 2.555 105 V HA 0.056 4.176 4.120 0.000 0.000 0.286 105 V C 1.285 177.452 176.094 0.121 0.000 1.044 105 V CA 0.043 62.450 62.300 0.178 0.000 1.026 105 V CB 1.043 33.053 31.823 0.311 0.000 0.981 105 V HN 0.918 nan 8.190 nan 0.000 0.480 106 T N 0.266 114.887 114.554 0.113 0.000 3.001 106 T HA 0.503 4.853 4.350 0.000 0.000 0.251 106 T C 0.622 175.348 174.700 0.043 0.000 1.040 106 T CA 0.392 62.521 62.100 0.047 0.000 0.985 106 T CB 0.511 69.425 68.868 0.077 0.000 1.011 106 T HN 1.154 nan 8.240 nan 0.000 0.509 107 G N -0.084 108.817 108.800 0.168 0.000 2.387 107 G HA2 0.589 4.549 3.960 0.000 0.000 0.294 107 G HA3 0.589 4.549 3.960 0.000 0.000 0.294 107 G C -2.066 173.050 174.900 0.361 0.000 1.509 107 G CA -0.412 44.829 45.100 0.235 0.000 0.806 107 G HN 0.607 nan 8.290 nan 0.000 0.546 108 A N 0.163 123.211 122.820 0.381 0.000 2.374 108 A HA 0.868 5.188 4.320 0.000 0.000 0.305 108 A C -0.004 177.757 177.584 0.295 0.000 1.053 108 A CA -0.366 51.840 52.037 0.282 0.000 0.726 108 A CB 1.646 20.751 19.000 0.175 0.000 1.229 108 A HN 1.227 nan 8.150 nan 0.000 0.431 109 S N 0.882 116.742 115.700 0.265 0.000 2.585 109 S HA 0.791 5.261 4.470 0.000 0.000 0.277 109 S C -0.792 174.029 174.600 0.368 0.000 1.241 109 S CA -0.149 58.222 58.200 0.285 0.000 1.041 109 S CB 0.643 64.035 63.200 0.320 0.000 0.987 109 S HN 0.998 nan 8.310 nan 0.000 0.512 110 Y N -0.760 119.622 120.300 0.138 0.000 2.656 110 Y HA 0.530 5.080 4.550 0.000 0.000 0.334 110 Y C -1.237 174.743 175.900 0.132 0.000 1.179 110 Y CA -1.363 56.793 58.100 0.093 0.000 1.050 110 Y CB 0.574 38.911 38.460 -0.204 0.000 1.308 110 Y HN 0.394 nan 8.280 nan 0.000 0.456 111 N N 2.990 121.865 118.700 0.293 0.000 2.455 111 N HA 0.164 4.904 4.740 0.000 0.000 0.280 111 N C -0.571 175.047 175.510 0.180 0.000 1.055 111 N CA -0.506 52.654 53.050 0.182 0.000 0.961 111 N CB 1.706 40.365 38.487 0.286 0.000 1.121 111 N HN 0.859 nan 8.380 nan 0.000 0.476 112 Q N 1.002 120.828 119.800 0.044 0.000 2.526 112 Q HA 0.587 4.927 4.340 0.000 0.000 0.207 112 Q C 0.498 176.655 176.000 0.261 0.000 1.078 112 Q CA -0.617 55.296 55.803 0.183 0.000 1.041 112 Q CB 0.563 29.353 28.738 0.086 0.000 1.228 112 Q HN 0.626 nan 8.270 nan 0.000 0.603 113 G N -1.479 107.523 108.800 0.336 0.000 2.342 113 G HA2 0.186 4.146 3.960 0.000 0.000 0.220 113 G HA3 0.186 4.146 3.960 0.000 0.000 0.220 113 G C 0.458 175.574 174.900 0.361 0.000 1.243 113 G CA -0.118 45.142 45.100 0.266 0.000 1.083 113 G HN 1.363 nan 8.290 nan 0.000 0.500 114 G N -0.182 108.770 108.800 0.253 0.000 2.738 114 G HA2 -0.278 3.682 3.960 0.000 0.000 0.391 114 G HA3 -0.278 3.682 3.960 0.000 0.000 0.391 114 G C 1.800 176.813 174.900 0.189 0.000 1.049 114 G CA 2.670 47.896 45.100 0.210 0.000 0.855 114 G HN 2.005 nan 8.290 nan 0.000 0.757 115 L N -0.468 120.799 121.223 0.073 0.000 2.042 115 L HA 0.009 4.349 4.340 0.000 0.000 0.210 115 L C 2.888 179.732 176.870 -0.043 0.000 1.076 115 L CA 2.473 57.273 54.840 -0.067 0.000 0.749 115 L CB -0.306 41.609 42.059 -0.240 0.000 0.893 115 L HN 0.442 nan 8.230 nan 0.000 0.432 116 F N -1.524 118.530 119.950 0.173 0.000 2.186 116 F HA -0.217 4.310 4.527 0.000 0.000 0.299 116 F C 2.326 178.262 175.800 0.228 0.000 1.090 116 F CA 1.514 59.621 58.000 0.178 0.000 1.307 116 F CB -0.788 38.316 39.000 0.173 0.000 1.019 116 F HN 0.140 nan 8.300 nan 0.000 0.489 117 Y N 1.270 121.728 120.300 0.263 0.000 2.200 117 Y HA -0.201 4.349 4.550 0.000 0.000 0.290 117 Y C 2.292 178.244 175.900 0.088 0.000 1.137 117 Y CA 1.495 59.693 58.100 0.164 0.000 1.163 117 Y CB -0.740 37.799 38.460 0.130 0.000 0.988 117 Y HN 0.100 nan 8.280 nan 0.000 0.518 118 Q N -1.538 118.223 119.800 -0.065 0.000 2.119 118 Q HA -0.212 4.128 4.340 0.000 0.000 0.201 118 Q C 1.844 177.686 176.000 -0.263 0.000 0.972 118 Q CA 1.834 57.479 55.803 -0.263 0.000 0.847 118 Q CB -0.282 28.312 28.738 -0.240 0.000 0.903 118 Q HN 0.551 nan 8.270 nan 0.000 0.433 119 Y N -0.082 120.156 120.300 -0.104 0.000 2.269 119 Y HA -0.032 4.518 4.550 0.000 0.000 0.294 119 Y C 1.870 177.734 175.900 -0.060 0.000 1.120 119 Y CA 0.780 58.825 58.100 -0.092 0.000 1.159 119 Y CB 0.200 38.595 38.460 -0.108 0.000 1.024 119 Y HN 0.007 nan 8.280 nan 0.000 0.532 120 L N -1.076 120.243 121.223 0.160 0.000 2.375 120 L HA 0.043 4.383 4.340 0.000 0.000 0.215 120 L C 0.813 177.712 176.870 0.049 0.000 1.108 120 L CA 0.598 55.511 54.840 0.122 0.000 0.830 120 L CB -0.143 42.031 42.059 0.191 0.000 0.959 120 L HN 0.139 nan 8.230 nan 0.000 0.457 121 R N -0.122 120.346 120.500 -0.055 0.000 3.892 121 R HA -0.172 4.168 4.340 0.000 0.000 0.441 121 R C -0.454 175.847 176.300 0.001 0.000 1.052 121 R CA 1.115 57.119 56.100 -0.160 0.000 1.190 121 R CB -1.868 28.380 30.300 -0.088 0.000 1.808 121 R HN 0.658 nan 8.270 nan 0.000 0.538 122 D N -2.258 118.261 120.400 0.198 0.000 2.792 122 D HA 0.082 4.722 4.640 0.000 0.000 0.335 122 D C -0.672 175.830 176.300 0.336 0.000 1.353 122 D CA -0.898 53.302 54.000 0.334 0.000 0.839 122 D CB -0.229 40.682 40.800 0.184 0.000 1.396 122 D HN -0.132 nan 8.370 nan 0.000 0.479 123 N N -0.497 118.335 118.700 0.221 0.000 2.295 123 N HA 0.377 5.117 4.740 0.000 0.000 0.221 123 N C -0.088 175.495 175.510 0.123 0.000 1.129 123 N CA 0.004 53.154 53.050 0.167 0.000 0.836 123 N CB 0.403 38.939 38.487 0.082 0.000 1.040 123 N HN 0.564 nan 8.380 nan 0.000 0.494 124 A N 0.192 123.091 122.820 0.130 0.000 2.498 124 A HA 0.074 4.394 4.320 0.000 0.000 0.239 124 A C 0.528 178.176 177.584 0.107 0.000 1.068 124 A CA -0.044 52.051 52.037 0.097 0.000 0.766 124 A CB 0.200 19.256 19.000 0.094 0.000 1.003 124 A HN 0.421 nan 8.150 nan 0.000 0.497 125 C N 4.006 123.342 119.300 0.060 0.000 2.262 125 C HA 0.339 4.799 4.460 0.000 0.000 0.413 125 C C 0.654 175.703 174.990 0.098 0.000 1.019 125 C CA -0.637 58.409 59.018 0.046 0.000 1.320 125 C CB -2.110 25.607 27.740 -0.038 0.000 1.657 125 C HN 0.566 nan 8.230 nan 0.000 0.510 126 V N 3.537 123.548 119.914 0.163 0.000 2.572 126 V HA 0.212 4.332 4.120 0.000 0.000 0.291 126 V C 1.063 177.253 176.094 0.160 0.000 1.039 126 V CA -0.080 62.304 62.300 0.141 0.000 1.055 126 V CB 0.612 32.521 31.823 0.143 0.000 0.969 126 V HN 0.872 nan 8.190 nan 0.000 0.482 127 A N 4.348 127.235 122.820 0.113 0.000 2.553 127 A HA 0.175 4.495 4.320 0.000 0.000 0.258 127 A C 0.820 178.492 177.584 0.146 0.000 1.069 127 A CA 0.463 52.569 52.037 0.115 0.000 0.767 127 A CB -0.057 18.984 19.000 0.069 0.000 0.997 127 A HN 0.840 nan 8.150 nan 0.000 0.512 128 S N 2.880 118.706 115.700 0.210 0.000 3.170 128 S HA 0.476 4.946 4.470 0.000 0.000 0.257 128 S C 0.325 175.093 174.600 0.280 0.000 1.284 128 S CA 0.054 58.417 58.200 0.272 0.000 0.973 128 S CB -0.726 62.660 63.200 0.310 0.000 1.330 128 S HN 1.036 nan 8.310 nan 0.000 0.493 129 T N 2.441 117.044 114.554 0.082 0.000 2.907 129 T HA 0.717 5.067 4.350 0.000 0.000 0.292 129 T C -3.051 171.316 174.700 -0.556 0.000 1.043 129 T CA -2.042 59.934 62.100 -0.207 0.000 1.003 129 T CB 1.879 70.700 68.868 -0.078 0.000 1.084 129 T HN 0.279 nan 8.240 nan 0.000 0.483 130 P HA 0.318 nan 4.420 nan 0.000 0.282 130 P C -0.786 176.377 177.300 -0.229 0.000 1.287 130 P CA -0.337 62.309 63.100 -0.756 0.000 0.792 130 P CB 0.506 31.725 31.700 -0.803 0.000 1.163 131 D N -0.885 119.464 120.400 -0.085 0.000 2.390 131 D HA 0.019 4.659 4.640 0.000 0.000 0.249 131 D C 0.914 177.240 176.300 0.043 0.000 1.144 131 D CA -0.151 53.861 54.000 0.020 0.000 0.880 131 D CB -0.033 40.797 40.800 0.050 0.000 1.182 131 D HN 0.159 nan 8.370 nan 0.000 0.451 132 F N 3.096 123.015 119.950 -0.052 0.000 2.069 132 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 132 F C 1.895 177.679 175.800 -0.027 0.000 1.113 132 F CA 1.608 59.583 58.000 -0.041 0.000 1.214 132 F CB -0.023 38.960 39.000 -0.028 0.000 0.978 132 F HN 0.556 nan 8.300 nan 0.000 0.474 133 E N -0.135 120.103 120.200 0.063 0.000 2.038 133 E HA -0.260 4.090 4.350 0.000 0.000 0.195 133 E C 2.130 178.676 176.600 -0.090 0.000 1.000 133 E CA 1.463 57.842 56.400 -0.035 0.000 0.803 133 E CB -0.548 29.181 29.700 0.048 0.000 0.750 133 E HN 0.318 nan 8.360 nan 0.000 0.448 134 L N 1.007 122.205 121.223 -0.043 0.000 2.042 134 L HA -0.188 4.152 4.340 0.000 0.000 0.210 134 L C 2.278 179.100 176.870 -0.079 0.000 1.076 134 L CA 1.923 56.738 54.840 -0.041 0.000 0.749 134 L CB -0.745 41.313 42.059 -0.001 0.000 0.893 134 L HN 0.085 nan 8.230 nan 0.000 0.432 135 T N -0.405 114.078 114.554 -0.118 0.000 2.788 135 T HA -0.126 4.224 4.350 0.000 0.000 0.268 135 T C 1.718 176.299 174.700 -0.199 0.000 1.044 135 T CA 1.398 63.409 62.100 -0.148 0.000 1.139 135 T CB -0.298 68.472 68.868 -0.163 0.000 0.867 135 T HN 0.344 nan 8.240 nan 0.000 0.454 136 N N 1.022 119.554 118.700 -0.281 0.000 2.244 136 N HA 0.009 4.749 4.740 0.000 0.000 0.183 136 N C 1.807 177.222 175.510 -0.159 0.000 1.016 136 N CA 0.810 53.702 53.050 -0.264 0.000 0.866 136 N CB -0.083 38.191 38.487 -0.355 0.000 0.980 136 N HN 0.442 nan 8.380 nan 0.000 0.430 137 K N 0.604 120.930 120.400 -0.124 0.000 2.148 137 K HA 0.011 4.331 4.320 0.000 0.000 0.204 137 K C 2.013 178.575 176.600 -0.063 0.000 1.050 137 K CA 0.514 56.754 56.287 -0.077 0.000 0.942 137 K CB -0.029 32.438 32.500 -0.055 0.000 0.724 137 K HN 0.142 nan 8.250 nan 0.000 0.446 138 L N 0.480 121.661 121.223 -0.071 0.000 2.056 138 L HA -0.178 4.162 4.340 0.000 0.000 0.207 138 L C 2.284 179.108 176.870 -0.078 0.000 1.078 138 L CA 0.834 55.656 54.840 -0.030 0.000 0.749 138 L CB -0.311 41.702 42.059 -0.076 0.000 0.901 138 L HN -0.009 nan 8.230 nan 0.000 0.433 139 V N -0.473 119.322 119.914 -0.198 0.000 2.295 139 V HA -0.309 3.811 4.120 0.000 0.000 0.246 139 V C 2.545 178.530 176.094 -0.182 0.000 1.049 139 V CA 2.414 64.521 62.300 -0.321 0.000 1.024 139 V CB -0.744 30.958 31.823 -0.202 0.000 0.648 139 V HN 0.494 nan 8.190 nan 0.000 0.447 140 T N -0.328 114.172 114.554 -0.091 0.000 2.720 140 T HA -0.196 4.154 4.350 0.000 0.000 0.268 140 T C 2.127 176.806 174.700 -0.036 0.000 1.037 140 T CA 1.906 63.980 62.100 -0.044 0.000 1.144 140 T CB -0.295 68.549 68.868 -0.040 0.000 0.864 140 T HN 0.491 nan 8.240 nan 0.000 0.444 141 S N 0.874 116.552 115.700 -0.037 0.000 2.368 141 S HA -0.017 4.453 4.470 0.000 0.000 0.225 141 S C 1.685 176.206 174.600 -0.131 0.000 1.030 141 S CA 0.986 59.141 58.200 -0.075 0.000 0.999 141 S CB -0.489 62.660 63.200 -0.084 0.000 0.844 141 S HN 0.397 nan 8.310 nan 0.000 0.459 142 F N 2.095 121.898 119.950 -0.246 0.000 2.234 142 F HA -0.048 4.479 4.527 0.000 0.000 0.299 142 F C 2.662 178.410 175.800 -0.086 0.000 1.087 142 F CA 0.714 58.563 58.000 -0.251 0.000 1.340 142 F CB -0.622 38.101 39.000 -0.461 0.000 1.031 142 F HN 0.102 nan 8.300 nan 0.000 0.500 143 S N -0.051 115.707 115.700 0.096 0.000 2.345 143 S HA -0.179 4.291 4.470 0.000 0.000 0.220 143 S C 1.955 176.597 174.600 0.070 0.000 1.031 143 S CA 1.105 59.403 58.200 0.164 0.000 0.996 143 S CB -0.294 62.987 63.200 0.135 0.000 0.882 143 S HN 0.296 nan 8.310 nan 0.000 0.445 144 K N 0.902 121.309 120.400 0.013 0.000 2.127 144 K HA -0.079 4.241 4.320 0.000 0.000 0.208 144 K C 1.930 178.515 176.600 -0.026 0.000 1.047 144 K CA 1.181 57.461 56.287 -0.012 0.000 0.927 144 K CB -0.159 32.321 32.500 -0.033 0.000 0.716 144 K HN 0.193 nan 8.250 nan 0.000 0.450 145 R N 0.736 121.198 120.500 -0.062 0.000 2.320 145 R HA 0.074 4.414 4.340 0.000 0.000 0.211 145 R C -0.237 176.053 176.300 -0.016 0.000 0.931 145 R CA -0.038 56.016 56.100 -0.075 0.000 1.071 145 R CB -0.010 30.181 30.300 -0.182 0.000 1.025 145 R HN 0.240 nan 8.270 nan 0.000 0.495 146 N N 0.950 119.671 118.700 0.034 0.000 2.738 146 N HA -0.186 4.554 4.740 0.000 0.000 0.249 146 N C -0.916 174.667 175.510 0.122 0.000 1.047 146 N CA 0.927 54.023 53.050 0.076 0.000 0.707 146 N CB -1.165 37.352 38.487 0.050 0.000 0.937 146 N HN 0.269 nan 8.380 nan 0.000 0.545 147 L N -0.196 121.139 121.223 0.187 0.000 2.343 147 L HA 0.376 4.716 4.340 0.000 0.000 0.275 147 L C 0.876 177.992 176.870 0.411 0.000 1.056 147 L CA -0.875 54.152 54.840 0.312 0.000 0.804 147 L CB 1.150 43.365 42.059 0.261 0.000 1.203 147 L HN -0.118 nan 8.230 nan 0.000 0.440 148 K N 2.824 123.462 120.400 0.396 0.000 2.284 148 K HA 0.327 4.647 4.320 0.000 0.000 0.287 148 K C -1.184 175.598 176.600 0.302 0.000 1.081 148 K CA -0.055 56.344 56.287 0.187 0.000 0.910 148 K CB 0.115 32.688 32.500 0.122 0.000 1.088 148 K HN 0.373 nan 8.250 nan 0.000 0.478 149 Y N 1.550 121.849 120.300 -0.002 0.000 2.609 149 Y HA 0.675 5.225 4.550 0.000 0.000 0.342 149 Y C -1.461 174.245 175.900 -0.323 0.000 1.058 149 Y CA -1.431 56.675 58.100 0.009 0.000 1.055 149 Y CB 1.032 39.505 38.460 0.022 0.000 1.292 149 Y HN 0.344 nan 8.280 nan 0.000 0.476 150 Y N 0.103 120.544 120.300 0.234 0.000 2.512 150 Y HA 0.662 5.212 4.550 0.000 0.000 0.348 150 Y C -0.976 175.063 175.900 0.233 0.000 0.990 150 Y CA -1.554 56.644 58.100 0.164 0.000 1.033 150 Y CB 2.351 40.910 38.460 0.164 0.000 1.259 150 Y HN 0.558 nan 8.280 nan 0.000 0.461 151 V N 2.114 122.227 119.914 0.331 0.000 2.417 151 V HA 0.962 5.082 4.120 0.000 0.000 0.291 151 V C 0.143 176.357 176.094 0.201 0.000 1.024 151 V CA -0.215 62.225 62.300 0.234 0.000 0.861 151 V CB 0.956 32.892 31.823 0.189 0.000 0.985 151 V HN 0.997 nan 8.190 nan 0.000 0.436 152 G N 3.645 112.547 108.800 0.170 0.000 2.430 152 G HA2 0.294 4.254 3.960 0.000 0.000 0.300 152 G HA3 0.294 4.254 3.960 0.000 0.000 0.300 152 G C -1.523 173.464 174.900 0.146 0.000 1.330 152 G CA -0.951 44.240 45.100 0.153 0.000 0.813 152 G HN 0.572 nan 8.290 nan 0.000 0.487 153 N N -1.322 117.462 118.700 0.141 0.000 2.493 153 N HA 0.617 5.357 4.740 0.000 0.000 0.275 153 N C -0.179 175.419 175.510 0.147 0.000 1.186 153 N CA -0.365 52.779 53.050 0.155 0.000 0.978 153 N CB 2.182 40.759 38.487 0.151 0.000 1.184 153 N HN 0.704 nan 8.380 nan 0.000 0.487 154 V N -1.244 118.763 119.914 0.154 0.000 3.078 154 V HA 0.602 4.722 4.120 0.000 0.000 0.311 154 V C -1.187 174.976 176.094 0.115 0.000 1.138 154 V CA -1.014 61.354 62.300 0.114 0.000 1.007 154 V CB 1.604 33.470 31.823 0.071 0.000 1.045 154 V HN 0.547 nan 8.190 nan 0.000 0.432 155 F N 2.573 122.437 119.950 -0.142 0.000 2.405 155 F HA 0.746 5.273 4.527 0.000 0.000 0.355 155 F C 0.356 175.989 175.800 -0.278 0.000 1.121 155 F CA -0.615 57.174 58.000 -0.352 0.000 1.112 155 F CB 1.348 39.829 39.000 -0.865 0.000 1.126 155 F HN 0.602 nan 8.300 nan 0.000 0.481 156 S N 4.819 120.101 115.700 -0.698 0.000 2.409 156 S HA 0.220 4.690 4.470 0.000 0.000 0.308 156 S C 0.010 173.952 174.600 -1.096 0.000 1.080 156 S CA -0.443 57.355 58.200 -0.670 0.000 1.081 156 S CB 0.388 63.415 63.200 -0.289 0.000 1.009 156 S HN 0.723 nan 8.310 nan 0.000 0.502 157 S N 1.740 116.726 115.700 -1.189 0.000 2.584 157 S HA 0.211 4.681 4.470 0.000 0.000 0.273 157 S C 0.416 174.854 174.600 -0.271 0.000 1.311 157 S CA -0.556 57.139 58.200 -0.841 0.000 1.034 157 S CB 0.543 63.459 63.200 -0.475 0.000 0.939 157 S HN 0.618 nan 8.310 nan 0.000 0.513 158 D N 1.873 122.233 120.400 -0.067 0.000 2.417 158 D HA 0.245 4.885 4.640 0.000 0.000 0.207 158 D C -0.018 176.324 176.300 0.071 0.000 1.075 158 D CA 0.305 54.321 54.000 0.026 0.000 0.851 158 D CB 0.602 41.457 40.800 0.091 0.000 0.976 158 D HN 0.507 nan 8.370 nan 0.000 0.505 159 A N 0.546 123.421 122.820 0.092 0.000 2.709 159 A HA 0.277 4.597 4.320 0.000 0.000 0.332 159 A C 0.290 177.929 177.584 0.092 0.000 1.241 159 A CA -0.649 51.463 52.037 0.126 0.000 0.782 159 A CB -0.176 18.913 19.000 0.149 0.000 1.109 159 A HN 0.008 nan 8.150 nan 0.000 0.472 160 F N 1.570 121.464 119.950 -0.093 0.000 2.120 160 F HA -0.224 4.303 4.527 0.000 0.000 0.300 160 F C 1.168 176.735 175.800 -0.389 0.000 1.095 160 F CA 2.358 60.187 58.000 -0.285 0.000 1.249 160 F CB 0.027 38.788 39.000 -0.398 0.000 0.995 160 F HN 0.683 nan 8.300 nan 0.000 0.480 161 Y N -0.238 120.177 120.300 0.192 0.000 2.457 161 Y HA 0.440 4.990 4.550 0.000 0.000 0.263 161 Y C 1.136 177.049 175.900 0.022 0.000 1.164 161 Y CA -0.273 57.883 58.100 0.094 0.000 1.274 161 Y CB -0.556 37.995 38.460 0.151 0.000 1.097 161 Y HN 0.022 nan 8.280 nan 0.000 0.523 162 A N 1.102 124.003 122.820 0.135 0.000 2.462 162 A HA 0.139 4.459 4.320 0.000 0.000 0.243 162 A C 0.076 177.702 177.584 0.070 0.000 1.076 162 A CA -0.330 51.778 52.037 0.118 0.000 0.773 162 A CB 0.064 19.148 19.000 0.140 0.000 1.010 162 A HN 0.424 nan 8.150 nan 0.000 0.493 163 E N 0.734 120.982 120.200 0.080 0.000 2.301 163 E HA 0.414 4.764 4.350 0.000 0.000 0.275 163 E C -1.117 175.546 176.600 0.105 0.000 1.030 163 E CA -0.298 56.140 56.400 0.063 0.000 0.852 163 E CB 1.097 30.831 29.700 0.056 0.000 1.060 163 E HN 0.529 nan 8.360 nan 0.000 0.401 164 D N 2.077 122.551 120.400 0.123 0.000 2.318 164 D HA -0.016 4.624 4.640 0.000 0.000 0.233 164 D C 0.311 176.703 176.300 0.153 0.000 1.348 164 D CA -0.283 53.825 54.000 0.180 0.000 0.983 164 D CB 0.608 41.629 40.800 0.368 0.000 1.416 164 D HN 0.604 nan 8.370 nan 0.000 0.558 165 E N 1.679 121.931 120.200 0.086 0.000 2.333 165 E HA -0.173 4.177 4.350 0.000 0.000 0.200 165 E C 0.251 176.889 176.600 0.062 0.000 1.010 165 E CA 1.134 57.571 56.400 0.061 0.000 0.841 165 E CB 0.141 29.860 29.700 0.032 0.000 0.757 165 E HN 0.475 nan 8.360 nan 0.000 0.508 166 E N -0.418 119.819 120.200 0.061 0.000 2.624 166 E HA 0.088 4.438 4.350 0.000 0.000 0.210 166 E C 0.422 177.035 176.600 0.023 0.000 0.997 166 E CA -0.471 55.937 56.400 0.013 0.000 0.999 166 E CB -0.014 29.649 29.700 -0.061 0.000 1.040 166 E HN 0.165 nan 8.360 nan 0.000 0.469 167 F N 1.680 121.629 119.950 -0.001 0.000 2.032 167 F HA -0.379 4.148 4.527 0.000 0.000 0.297 167 F C 2.067 177.936 175.800 0.114 0.000 1.125 167 F CA 1.873 59.926 58.000 0.089 0.000 1.202 167 F CB -0.238 38.832 39.000 0.116 0.000 0.958 167 F HN -0.120 nan 8.300 nan 0.000 0.491 168 V N 0.453 120.525 119.914 0.263 0.000 2.295 168 V HA -0.332 3.788 4.120 0.000 0.000 0.246 168 V C 2.444 178.540 176.094 0.004 0.000 1.049 168 V CA 2.343 64.731 62.300 0.148 0.000 1.024 168 V CB -0.803 31.103 31.823 0.138 0.000 0.648 168 V HN 0.349 nan 8.190 nan 0.000 0.447 169 K N 0.487 120.869 120.400 -0.030 0.000 2.057 169 K HA -0.270 4.050 4.320 0.000 0.000 0.207 169 K C 2.296 178.793 176.600 -0.172 0.000 1.049 169 K CA 2.111 58.351 56.287 -0.079 0.000 0.931 169 K CB -0.153 32.305 32.500 -0.070 0.000 0.714 169 K HN 0.433 nan 8.250 nan 0.000 0.440 170 K N -0.250 119.973 120.400 -0.294 0.000 2.002 170 K HA -0.170 4.150 4.320 0.000 0.000 0.209 170 K C 1.857 178.073 176.600 -0.639 0.000 1.048 170 K CA 1.997 57.962 56.287 -0.537 0.000 0.930 170 K CB -0.295 31.735 32.500 -0.784 0.000 0.714 170 K HN 0.261 nan 8.250 nan 0.000 0.438 171 W N 0.925 121.985 121.300 -0.400 0.000 2.436 171 W HA -0.079 4.581 4.660 -0.000 0.000 0.284 171 W C 2.599 178.996 176.519 -0.203 0.000 1.225 171 W CA 0.904 58.018 57.345 -0.385 0.000 1.271 171 W CB -0.194 28.929 29.460 -0.561 0.000 1.114 171 W HN 0.247 nan 8.180 nan 0.000 0.559 172 S N -0.263 115.448 115.700 0.018 0.000 2.406 172 S HA -0.177 4.293 4.470 0.000 0.000 0.228 172 S C 1.814 176.409 174.600 -0.008 0.000 1.020 172 S CA 1.269 59.481 58.200 0.020 0.000 0.965 172 S CB -1.016 62.187 63.200 0.006 0.000 0.798 172 S HN 0.199 nan 8.310 nan 0.000 0.488 173 S N 1.163 116.824 115.700 -0.066 0.000 2.561 173 S HA 0.171 4.641 4.470 0.000 0.000 0.225 173 S C 1.477 176.032 174.600 -0.076 0.000 0.977 173 S CA -0.232 57.924 58.200 -0.073 0.000 0.926 173 S CB -0.370 62.764 63.200 -0.111 0.000 0.769 173 S HN 0.542 nan 8.310 nan 0.000 0.533 174 R N 0.572 121.026 120.500 -0.076 0.000 2.426 174 R HA 0.325 4.665 4.340 0.000 0.000 0.263 174 R C 1.252 177.574 176.300 0.036 0.000 0.961 174 R CA 0.358 56.428 56.100 -0.049 0.000 1.086 174 R CB 0.013 30.254 30.300 -0.098 0.000 1.186 174 R HN 0.550 nan 8.270 nan 0.000 0.537 175 G N 0.814 109.639 108.800 0.043 0.000 2.159 175 G HA2 -0.249 3.711 3.960 0.000 0.000 0.256 175 G HA3 -0.249 3.711 3.960 0.000 0.000 0.256 175 G C -0.313 174.647 174.900 0.101 0.000 0.977 175 G CA -0.334 44.808 45.100 0.070 0.000 0.652 175 G HN 0.337 nan 8.290 nan 0.000 0.531 176 N N 0.222 118.994 118.700 0.119 0.000 2.456 176 N HA 0.560 5.300 4.740 0.000 0.000 0.288 176 N C 1.449 177.015 175.510 0.094 0.000 1.059 176 N CA 0.089 53.219 53.050 0.133 0.000 0.946 176 N CB 1.317 39.917 38.487 0.189 0.000 1.150 176 N HN 0.467 nan 8.380 nan 0.000 0.479 177 I N -2.181 118.434 120.570 0.076 0.000 4.018 177 I HA 0.516 4.686 4.170 0.000 0.000 0.337 177 I C 0.331 176.443 176.117 -0.008 0.000 1.327 177 I CA -0.198 61.112 61.300 0.016 0.000 1.100 177 I CB 0.397 38.405 38.000 0.013 0.000 1.025 177 I HN 0.289 nan 8.210 nan 0.000 0.396 178 A N 0.568 123.411 122.820 0.039 0.000 2.601 178 A HA 0.731 5.051 4.320 0.000 0.000 0.291 178 A C -1.558 176.060 177.584 0.057 0.000 1.075 178 A CA -0.473 51.583 52.037 0.033 0.000 0.671 178 A CB 1.923 20.934 19.000 0.018 0.000 1.277 178 A HN 0.057 nan 8.150 nan 0.000 0.417 179 V N 0.748 120.691 119.914 0.048 0.000 2.540 179 V HA 0.830 4.950 4.120 0.000 0.000 0.302 179 V C -0.441 175.626 176.094 -0.045 0.000 1.035 179 V CA -0.066 62.249 62.300 0.024 0.000 0.873 179 V CB 1.361 33.283 31.823 0.164 0.000 0.992 179 V HN 1.139 nan 8.190 nan 0.000 0.428 180 E N 4.694 124.817 120.200 -0.129 0.000 2.421 180 E HA 0.455 4.805 4.350 0.000 0.000 0.265 180 E C -0.701 175.784 176.600 -0.191 0.000 0.990 180 E CA -0.566 55.768 56.400 -0.110 0.000 0.874 180 E CB 2.136 31.789 29.700 -0.078 0.000 1.646 180 E HN 0.685 nan 8.360 nan 0.000 0.451 181 M N 0.076 119.593 119.600 -0.139 0.000 2.260 181 M HA 0.135 4.615 4.480 0.000 0.000 0.326 181 M C 0.561 176.763 176.300 -0.165 0.000 0.930 181 M CA 0.072 55.277 55.300 -0.158 0.000 1.051 181 M CB 0.951 33.510 32.600 -0.069 0.000 1.748 181 M HN 0.380 nan 8.290 nan 0.000 0.606 182 E N 0.089 120.176 120.200 -0.189 0.000 2.715 182 E HA 0.076 4.426 4.350 0.000 0.000 0.224 182 E C 1.263 177.656 176.600 -0.344 0.000 0.962 182 E CA 0.253 56.504 56.400 -0.249 0.000 1.145 182 E CB -0.614 28.908 29.700 -0.296 0.000 1.083 182 E HN 0.556 nan 8.360 nan 0.000 0.506 183 C N 0.040 119.102 119.300 -0.397 0.000 2.446 183 C HA 0.454 4.914 4.460 0.000 0.000 0.279 183 C C 2.710 177.220 174.990 -0.800 0.000 1.366 183 C CA 0.514 59.086 59.018 -0.743 0.000 1.763 183 C CB -0.789 26.441 27.740 -0.850 0.000 1.929 183 C HN 0.386 nan 8.230 nan 0.000 0.509 184 A N 1.703 124.298 122.820 -0.375 0.000 1.908 184 A HA -0.082 4.238 4.320 0.000 0.000 0.218 184 A C 2.326 179.859 177.584 -0.085 0.000 1.181 184 A CA 2.652 54.589 52.037 -0.167 0.000 0.627 184 A CB -1.396 17.545 19.000 -0.099 0.000 0.818 184 A HN 0.611 nan 8.150 nan 0.000 0.445 185 T N 0.036 114.503 114.554 -0.144 0.000 2.737 185 T HA -0.119 4.231 4.350 0.000 0.000 0.265 185 T C 1.865 176.422 174.700 -0.237 0.000 1.038 185 T CA 1.456 63.403 62.100 -0.256 0.000 1.144 185 T CB -0.421 68.257 68.868 -0.316 0.000 0.866 185 T HN 0.353 nan 8.240 nan 0.000 0.434 186 L N 0.744 121.794 121.223 -0.288 0.000 1.989 186 L HA -0.029 4.311 4.340 0.000 0.000 0.211 186 L C 2.077 178.974 176.870 0.044 0.000 1.071 186 L CA 1.806 56.528 54.840 -0.197 0.000 0.749 186 L CB -0.922 40.961 42.059 -0.292 0.000 0.890 186 L HN 0.333 nan 8.230 nan 0.000 0.431 187 F N -0.879 119.064 119.950 -0.010 0.000 2.075 187 F HA -0.239 4.288 4.527 0.000 0.000 0.297 187 F C 2.368 178.163 175.800 -0.009 0.000 1.113 187 F CA 1.198 59.210 58.000 0.019 0.000 1.218 187 F CB -0.971 38.051 39.000 0.037 0.000 0.984 187 F HN 0.079 nan 8.300 nan 0.000 0.472 188 T N 0.892 115.545 114.554 0.166 0.000 2.708 188 T HA -0.210 4.140 4.350 0.000 0.000 0.266 188 T C 1.826 176.471 174.700 -0.092 0.000 1.037 188 T CA 1.180 63.316 62.100 0.061 0.000 1.146 188 T CB -0.537 68.396 68.868 0.109 0.000 0.865 188 T HN 0.051 nan 8.240 nan 0.000 0.435 189 L N 1.143 122.245 121.223 -0.201 0.000 2.083 189 L HA -0.008 4.332 4.340 0.000 0.000 0.209 189 L C 2.471 179.104 176.870 -0.395 0.000 1.083 189 L CA 1.567 56.166 54.840 -0.402 0.000 0.752 189 L CB -0.866 40.941 42.059 -0.420 0.000 0.899 189 L HN 0.109 nan 8.230 nan 0.000 0.433 190 S N -0.714 114.929 115.700 -0.094 0.000 2.368 190 S HA -0.162 4.308 4.470 0.000 0.000 0.224 190 S C 1.956 176.483 174.600 -0.121 0.000 1.029 190 S CA 1.125 59.334 58.200 0.016 0.000 0.988 190 S CB -0.199 63.196 63.200 0.325 0.000 0.838 190 S HN 0.278 nan 8.310 nan 0.000 0.462 191 K N 1.184 121.549 120.400 -0.058 0.000 2.147 191 K HA 0.073 4.393 4.320 0.000 0.000 0.205 191 K C 1.804 178.323 176.600 -0.134 0.000 1.049 191 K CA 0.683 56.935 56.287 -0.058 0.000 0.936 191 K CB -0.679 31.818 32.500 -0.005 0.000 0.722 191 K HN 0.173 nan 8.250 nan 0.000 0.446 192 V N 0.809 120.597 119.914 -0.209 0.000 2.488 192 V HA -0.136 3.984 4.120 0.000 0.000 0.246 192 V C 1.773 177.668 176.094 -0.332 0.000 1.046 192 V CA 1.392 63.554 62.300 -0.230 0.000 1.053 192 V CB -0.197 31.484 31.823 -0.236 0.000 0.679 192 V HN 0.197 nan 8.190 nan 0.000 0.458 193 K N -0.203 119.836 120.400 -0.601 0.000 2.356 193 K HA 0.219 4.539 4.320 0.000 0.000 0.195 193 K C 1.447 177.675 176.600 -0.620 0.000 1.037 193 K CA 0.875 56.674 56.287 -0.813 0.000 1.014 193 K CB 0.355 31.757 32.500 -1.830 0.000 0.815 193 K HN 0.536 nan 8.250 nan 0.000 0.507 194 G N 1.500 110.053 108.800 -0.412 0.000 2.142 194 G HA2 -0.151 3.809 3.960 0.000 0.000 0.225 194 G HA3 -0.151 3.809 3.960 0.000 0.000 0.225 194 G C -0.435 174.491 174.900 0.042 0.000 1.015 194 G CA -0.295 44.720 45.100 -0.142 0.000 0.716 194 G HN 0.047 nan 8.290 nan 0.000 0.508 195 W N 0.263 121.616 121.300 0.088 0.000 2.436 195 W HA 0.656 5.316 4.660 -0.000 0.000 0.347 195 W C 0.594 177.186 176.519 0.122 0.000 1.136 195 W CA -1.341 56.088 57.345 0.140 0.000 1.286 195 W CB 0.712 30.353 29.460 0.301 0.000 1.253 195 W HN -0.016 nan 8.180 nan 0.000 0.617 196 K N 1.719 122.323 120.400 0.340 0.000 2.263 196 K HA 0.498 4.818 4.320 0.000 0.000 0.272 196 K C -0.372 176.378 176.600 0.249 0.000 1.033 196 K CA -0.189 56.224 56.287 0.211 0.000 0.884 196 K CB 1.354 33.922 32.500 0.112 0.000 1.107 196 K HN 0.204 nan 8.250 nan 0.000 0.460 197 S N 0.973 116.821 115.700 0.246 0.000 2.599 197 S HA 0.861 5.331 4.470 0.000 0.000 0.287 197 S C -1.188 173.534 174.600 0.203 0.000 1.105 197 S CA -0.839 57.536 58.200 0.291 0.000 0.899 197 S CB 2.049 65.499 63.200 0.417 0.000 1.100 197 S HN 0.723 nan 8.310 nan 0.000 0.482 198 A N 0.844 123.818 122.820 0.256 0.000 2.557 198 A HA 0.934 5.254 4.320 0.000 0.000 0.292 198 A C -1.262 176.512 177.584 0.316 0.000 1.139 198 A CA -0.746 51.417 52.037 0.211 0.000 0.665 198 A CB 1.505 20.556 19.000 0.084 0.000 1.285 198 A HN 0.638 nan 8.150 nan 0.000 0.433 199 T N -0.150 114.570 114.554 0.276 0.000 3.012 199 T HA 0.578 4.928 4.350 0.000 0.000 0.330 199 T C -1.508 173.299 174.700 0.178 0.000 1.321 199 T CA -0.345 61.908 62.100 0.255 0.000 1.067 199 T CB 1.559 70.598 68.868 0.286 0.000 1.235 199 T HN 1.065 nan 8.240 nan 0.000 0.479 200 V N 3.555 123.591 119.914 0.205 0.000 2.709 200 V HA 0.678 4.798 4.120 0.000 0.000 0.308 200 V C -0.885 175.382 176.094 0.288 0.000 1.062 200 V CA -0.858 61.550 62.300 0.181 0.000 0.901 200 V CB 1.889 33.800 31.823 0.147 0.000 1.003 200 V HN 0.711 nan 8.190 nan 0.000 0.425 201 L N 3.640 124.993 121.223 0.217 0.000 2.370 201 L HA 0.705 5.045 4.340 0.000 0.000 0.266 201 L C -0.745 176.221 176.870 0.161 0.000 1.002 201 L CA -0.989 53.932 54.840 0.136 0.000 0.818 201 L CB 2.326 44.435 42.059 0.083 0.000 1.325 201 L HN 0.331 nan 8.230 nan 0.000 0.418 202 V N 2.766 122.693 119.914 0.021 0.000 2.407 202 V HA 0.229 4.349 4.120 0.000 0.000 0.278 202 V C 0.156 176.217 176.094 -0.056 0.000 1.037 202 V CA -0.695 61.589 62.300 -0.025 0.000 0.900 202 V CB 1.804 33.575 31.823 -0.086 0.000 0.983 202 V HN 0.418 nan 8.190 nan 0.000 0.459 203 V N 5.399 125.271 119.914 -0.070 0.000 2.421 203 V HA 0.113 4.233 4.120 0.000 0.000 0.271 203 V C 1.178 177.237 176.094 -0.058 0.000 1.031 203 V CA 0.727 62.995 62.300 -0.054 0.000 1.032 203 V CB 0.887 32.676 31.823 -0.055 0.000 1.009 203 V HN 1.101 nan 8.190 nan 0.000 0.477 204 S N 1.577 117.252 115.700 -0.041 0.000 2.559 204 S HA 0.283 4.753 4.470 0.000 0.000 0.226 204 S C 0.007 174.594 174.600 -0.021 0.000 1.000 204 S CA -0.286 57.894 58.200 -0.032 0.000 0.948 204 S CB 0.223 63.407 63.200 -0.027 0.000 0.870 204 S HN 0.745 nan 8.310 nan 0.000 0.497 205 D N 0.446 120.831 120.400 -0.025 0.000 2.663 205 D HA 0.344 4.984 4.640 0.000 0.000 0.233 205 D C -2.148 174.130 176.300 -0.038 0.000 1.240 205 D CA -0.319 53.666 54.000 -0.024 0.000 0.774 205 D CB 1.404 42.195 40.800 -0.015 0.000 1.443 205 D HN -0.003 nan 8.370 nan 0.000 0.441 206 N N 3.239 121.916 118.700 -0.038 0.000 2.540 206 N HA 0.232 4.972 4.740 0.000 0.000 0.275 206 N C 0.346 175.835 175.510 -0.035 0.000 1.053 206 N CA -0.305 52.715 53.050 -0.049 0.000 0.876 206 N CB 1.209 39.660 38.487 -0.061 0.000 1.284 206 N HN 0.473 nan 8.380 nan 0.000 0.518 207 L N 1.086 122.294 121.223 -0.024 0.000 2.465 207 L HA 0.144 4.484 4.340 0.000 0.000 0.224 207 L C 1.297 178.171 176.870 0.007 0.000 1.145 207 L CA 0.362 55.198 54.840 -0.007 0.000 0.834 207 L CB -0.292 41.784 42.059 0.028 0.000 0.944 207 L HN 0.417 nan 8.230 nan 0.000 0.451 218 E N 1.547 121.760 120.200 0.022 0.000 2.070 218 E HA -0.233 4.117 4.350 0.000 0.000 0.197 218 E C 2.067 178.683 176.600 0.027 0.000 1.004 218 E CA 1.505 57.920 56.400 0.026 0.000 0.805 218 E CB 0.059 29.771 29.700 0.020 0.000 0.744 218 E HN 0.102 nan 8.360 nan 0.000 0.451 219 L N 1.454 122.687 121.223 0.017 0.000 2.093 219 L HA -0.126 4.214 4.340 0.000 0.000 0.208 219 L C 1.974 178.863 176.870 0.032 0.000 1.085 219 L CA 1.790 56.638 54.840 0.013 0.000 0.755 219 L CB -0.313 41.746 42.059 -0.000 0.000 0.904 219 L HN 0.125 nan 8.230 nan 0.000 0.435 220 E N -0.593 119.626 120.200 0.032 0.000 2.077 220 E HA -0.288 4.062 4.350 0.000 0.000 0.193 220 E C 2.103 178.742 176.600 0.065 0.000 0.989 220 E CA 1.417 57.842 56.400 0.041 0.000 0.800 220 E CB -0.127 29.591 29.700 0.030 0.000 0.746 220 E HN 0.435 nan 8.360 nan 0.000 0.452 221 K N 0.571 121.010 120.400 0.065 0.000 2.103 221 K HA -0.108 4.212 4.320 0.000 0.000 0.204 221 K C 2.333 179.012 176.600 0.132 0.000 1.052 221 K CA 1.149 57.486 56.287 0.082 0.000 0.945 221 K CB -0.044 32.497 32.500 0.068 0.000 0.722 221 K HN -0.049 nan 8.250 nan 0.000 0.443 222 S N 0.084 115.861 115.700 0.130 0.000 2.356 222 S HA -0.112 4.358 4.470 0.000 0.000 0.223 222 S C 1.908 176.707 174.600 0.332 0.000 1.032 222 S CA 1.416 59.734 58.200 0.196 0.000 1.005 222 S CB -0.232 62.989 63.200 0.035 0.000 0.867 222 S HN 0.198 nan 8.310 nan 0.000 0.449 223 V N 2.412 122.465 119.914 0.230 0.000 2.295 223 V HA -0.165 3.955 4.120 0.000 0.000 0.246 223 V C 2.669 178.971 176.094 0.347 0.000 1.049 223 V CA 1.883 64.363 62.300 0.299 0.000 1.024 223 V CB -0.564 31.345 31.823 0.144 0.000 0.648 223 V HN 0.515 nan 8.190 nan 0.000 0.447 224 M N -0.578 119.143 119.600 0.202 0.000 2.132 224 M HA -0.145 4.335 4.480 0.000 0.000 0.263 224 M C 1.986 178.341 176.300 0.091 0.000 1.065 224 M CA 1.645 57.022 55.300 0.128 0.000 1.122 224 M CB -1.278 31.370 32.600 0.080 0.000 1.365 224 M HN 0.352 nan 8.290 nan 0.000 0.411 225 D N 0.162 120.638 120.400 0.127 0.000 2.097 225 D HA -0.089 4.551 4.640 0.000 0.000 0.195 225 D C 2.016 178.256 176.300 -0.099 0.000 0.989 225 D CA 1.707 55.737 54.000 0.050 0.000 0.827 225 D CB -0.591 40.293 40.800 0.140 0.000 0.966 225 D HN 0.438 nan 8.370 nan 0.000 0.456 226 G N 0.307 109.128 108.800 0.033 0.000 2.443 226 G HA2 -0.110 3.850 3.960 0.000 0.000 0.219 226 G HA3 -0.110 3.850 3.960 0.000 0.000 0.219 226 G C 1.646 176.267 174.900 -0.466 0.000 1.131 226 G CA 0.967 45.915 45.100 -0.254 0.000 0.775 226 G HN 0.380 nan 8.290 nan 0.000 0.547 227 A N 0.980 123.608 122.820 -0.320 0.000 1.933 227 A HA 0.015 4.335 4.320 0.000 0.000 0.218 227 A C 2.292 179.646 177.584 -0.382 0.000 1.175 227 A CA 1.845 53.608 52.037 -0.456 0.000 0.628 227 A CB -0.291 18.640 19.000 -0.115 0.000 0.814 227 A HN 0.381 nan 8.150 nan 0.000 0.444 228 K N -0.238 119.996 120.400 -0.276 0.000 2.097 228 K HA -0.002 4.318 4.320 0.000 0.000 0.205 228 K C 2.284 178.698 176.600 -0.309 0.000 1.050 228 K CA 1.029 57.183 56.287 -0.222 0.000 0.938 228 K CB -0.300 32.138 32.500 -0.103 0.000 0.718 228 K HN 0.429 nan 8.250 nan 0.000 0.442 229 A N 1.055 123.580 122.820 -0.491 0.000 1.902 229 A HA -0.115 4.205 4.320 0.000 0.000 0.217 229 A C 2.366 179.704 177.584 -0.410 0.000 1.181 229 A CA 1.343 53.002 52.037 -0.629 0.000 0.623 229 A CB -0.619 17.483 19.000 -1.497 0.000 0.818 229 A HN 0.065 nan 8.150 nan 0.000 0.443 230 V N 0.051 119.733 119.914 -0.386 0.000 2.358 230 V HA -0.231 3.889 4.120 0.000 0.000 0.246 230 V C 2.532 178.473 176.094 -0.255 0.000 1.047 230 V CA 1.829 63.987 62.300 -0.237 0.000 1.035 230 V CB -0.717 30.910 31.823 -0.327 0.000 0.658 230 V HN 0.558 nan 8.190 nan 0.000 0.452 231 L N -0.253 120.737 121.223 -0.389 0.000 2.093 231 L HA -0.160 4.180 4.340 0.000 0.000 0.208 231 L C 2.385 179.062 176.870 -0.321 0.000 1.085 231 L CA 1.411 55.924 54.840 -0.545 0.000 0.755 231 L CB -0.703 40.637 42.059 -1.198 0.000 0.904 231 L HN 0.356 nan 8.230 nan 0.000 0.435 232 D N -0.629 119.682 120.400 -0.149 0.000 2.117 232 D HA -0.151 4.489 4.640 0.000 0.000 0.197 232 D C 2.140 178.427 176.300 -0.022 0.000 0.987 232 D CA 1.685 55.703 54.000 0.031 0.000 0.829 232 D CB -0.277 40.521 40.800 -0.003 0.000 0.961 232 D HN 0.258 nan 8.370 nan 0.000 0.460 233 T N 1.481 115.993 114.554 -0.069 0.000 2.674 233 T HA -0.075 4.275 4.350 0.000 0.000 0.265 233 T C 2.225 176.900 174.700 -0.042 0.000 1.039 233 T CA 0.464 62.535 62.100 -0.047 0.000 1.150 233 T CB -0.390 68.456 68.868 -0.037 0.000 0.864 233 T HN 0.114 nan 8.240 nan 0.000 0.427 234 L N 1.264 122.448 121.223 -0.065 0.000 2.187 234 L HA -0.100 4.240 4.340 0.000 0.000 0.213 234 L C 2.336 179.185 176.870 -0.035 0.000 1.100 234 L CA 1.459 56.263 54.840 -0.060 0.000 0.765 234 L CB -0.667 41.336 42.059 -0.093 0.000 0.904 234 L HN 0.467 nan 8.230 nan 0.000 0.437 235 T N -4.706 109.843 114.554 -0.008 0.000 3.214 235 T HA 0.177 4.527 4.350 0.000 0.000 0.264 235 T C 0.621 175.335 174.700 0.024 0.000 1.012 235 T CA -0.080 62.038 62.100 0.031 0.000 0.901 235 T CB 0.007 68.944 68.868 0.115 0.000 1.070 235 T HN 0.234 nan 8.240 nan 0.000 0.561 236 S N 0.000 115.703 115.700 0.005 0.000 2.498 236 S HA 0.000 4.470 4.470 0.000 0.000 0.327 236 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 236 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 236 S HN 0.000 nan 8.310 nan 0.000 0.517