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 1jdu_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 VSDNLAKXXX XXTKEELEKS 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 0.000 177.315 177.300 0.026 0.000 1.155 3 P CA 0.000 63.126 63.100 0.043 0.000 0.800 3 P CB 0.000 31.721 31.700 0.034 0.000 0.726 4 V N -1.967 117.963 119.914 0.027 0.000 3.621 4 V HA 0.170 4.290 4.120 -0.000 0.000 0.285 4 V C 0.765 176.710 176.094 -0.249 0.000 1.346 4 V CA 1.103 63.335 62.300 -0.114 0.000 1.104 4 V CB -0.637 31.074 31.823 -0.188 0.000 0.913 4 V HN 0.581 nan 8.190 nan 0.000 0.432 5 H N -0.011 119.057 119.070 -0.004 0.000 2.373 5 H HA 0.485 5.041 4.556 -0.000 0.000 0.290 5 H C 0.604 175.947 175.328 0.025 0.000 0.989 5 H CA 0.173 56.233 56.048 0.020 0.000 1.250 5 H CB 0.396 30.127 29.762 -0.051 0.000 1.477 5 H HN 0.218 nan 8.280 nan 0.000 0.551 6 I N 3.239 123.869 120.570 0.100 0.000 2.269 6 I HA 0.042 4.212 4.170 -0.000 0.000 0.293 6 I C 0.170 176.306 176.117 0.032 0.000 1.106 6 I CA 0.318 61.645 61.300 0.044 0.000 1.248 6 I CB 0.132 38.120 38.000 -0.020 0.000 1.444 6 I HN 0.333 nan 8.210 nan 0.000 0.497 7 L N 4.991 126.233 121.223 0.032 0.000 2.718 7 L HA 0.223 4.563 4.340 -0.000 0.000 0.242 7 L C 1.337 178.209 176.870 0.004 0.000 1.203 7 L CA -0.171 54.677 54.840 0.013 0.000 1.011 7 L CB -0.539 41.525 42.059 0.009 0.000 1.250 7 L HN 0.577 nan 8.230 nan 0.000 0.437 8 A N 0.407 123.228 122.820 0.002 0.000 2.386 8 A HA 0.322 4.642 4.320 -0.000 0.000 0.248 8 A C 0.419 178.001 177.584 -0.002 0.000 1.082 8 A CA -0.354 51.680 52.037 -0.005 0.000 0.789 8 A CB 0.413 19.408 19.000 -0.008 0.000 1.025 8 A HN 0.102 nan 8.150 nan 0.000 0.490 9 K N 1.286 121.684 120.400 -0.004 0.000 2.258 9 K HA 0.125 4.445 4.320 -0.000 0.000 0.264 9 K C 0.176 176.776 176.600 -0.000 0.000 1.007 9 K CA -0.274 56.013 56.287 -0.001 0.000 0.941 9 K CB 0.608 33.107 32.500 -0.002 0.000 0.966 9 K HN 0.713 nan 8.250 nan 0.000 0.480 10 K N 0.253 120.654 120.400 0.002 0.000 2.416 10 K HA 0.090 4.410 4.320 -0.000 0.000 0.283 10 K C 0.679 177.280 176.600 0.001 0.000 1.037 10 K CA 1.059 57.348 56.287 0.003 0.000 0.995 10 K CB -0.022 32.483 32.500 0.007 0.000 0.938 10 K HN 0.759 nan 8.250 nan 0.000 0.475 11 G N 3.243 112.043 108.800 -0.001 0.000 2.175 11 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.244 11 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.244 11 G C 0.522 175.420 174.900 -0.003 0.000 0.982 11 G CA 0.353 45.452 45.100 -0.003 0.000 0.641 11 G HN 0.748 nan 8.290 nan 0.000 0.527 12 E N -0.437 119.761 120.200 -0.003 0.000 2.474 12 E HA 0.384 4.734 4.350 -0.000 0.000 0.195 12 E C 0.011 176.609 176.600 -0.003 0.000 1.039 12 E CA 0.153 56.551 56.400 -0.002 0.000 0.881 12 E CB 0.453 30.151 29.700 -0.004 0.000 0.970 12 E HN 0.285 nan 8.360 nan 0.000 0.486 13 V N 1.508 121.416 119.914 -0.009 0.000 2.444 13 V HA 0.429 4.549 4.120 -0.000 0.000 0.294 13 V C 0.172 176.249 176.094 -0.030 0.000 1.022 13 V CA -0.806 61.485 62.300 -0.014 0.000 0.850 13 V CB 1.329 33.143 31.823 -0.015 0.000 0.992 13 V HN 0.193 nan 8.190 nan 0.000 0.426 14 A N 3.045 125.845 122.820 -0.034 0.000 2.429 14 A HA 0.242 4.562 4.320 -0.000 0.000 0.242 14 A C 1.185 178.710 177.584 -0.099 0.000 1.088 14 A CA 0.246 52.252 52.037 -0.051 0.000 0.784 14 A CB 0.165 19.140 19.000 -0.042 0.000 1.038 14 A HN 0.986 nan 8.150 nan 0.000 0.501 15 E N -0.244 119.893 120.200 -0.104 0.000 2.216 15 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 15 E C 0.180 176.637 176.600 -0.238 0.000 0.988 15 E CA 0.513 56.822 56.400 -0.151 0.000 0.834 15 E CB 0.088 29.730 29.700 -0.098 0.000 0.772 15 E HN 0.610 nan 8.360 nan 0.000 0.479 16 R N 0.384 120.774 120.500 -0.184 0.000 2.294 16 R HA 0.421 4.761 4.340 -0.000 0.000 0.319 16 R C -1.170 175.017 176.300 -0.188 0.000 0.984 16 R CA -0.543 55.435 56.100 -0.202 0.000 0.861 16 R CB 2.229 32.458 30.300 -0.117 0.000 1.104 16 R HN -0.125 nan 8.270 nan 0.000 0.451 17 V N 4.177 123.950 119.914 -0.236 0.000 2.789 17 V HA 0.373 4.493 4.120 -0.000 0.000 0.311 17 V C -0.634 175.463 176.094 0.004 0.000 1.073 17 V CA -0.960 61.280 62.300 -0.100 0.000 0.921 17 V CB 2.293 34.075 31.823 -0.067 0.000 1.009 17 V HN 0.633 nan 8.190 nan 0.000 0.426 18 L N 5.848 127.096 121.223 0.041 0.000 2.280 18 L HA 0.759 5.099 4.340 -0.000 0.000 0.287 18 L C -0.494 176.460 176.870 0.141 0.000 1.023 18 L CA -0.580 54.304 54.840 0.075 0.000 0.819 18 L CB 1.374 43.442 42.059 0.015 0.000 1.212 18 L HN 0.686 nan 8.230 nan 0.000 0.420 19 V N 4.349 124.383 119.914 0.201 0.000 2.483 19 V HA 0.797 4.917 4.120 -0.000 0.000 0.295 19 V C -0.302 175.938 176.094 0.243 0.000 1.035 19 V CA -0.449 61.996 62.300 0.242 0.000 0.896 19 V CB 1.450 33.460 31.823 0.311 0.000 0.986 19 V HN 0.571 nan 8.190 nan 0.000 0.447 20 V N 1.663 121.622 119.914 0.076 0.000 2.962 20 V HA 0.882 5.001 4.120 -0.000 0.000 0.313 20 V C 0.982 176.738 176.094 -0.564 0.000 1.099 20 V CA 0.182 62.431 62.300 -0.084 0.000 0.971 20 V CB 1.404 33.226 31.823 -0.002 0.000 1.028 20 V HN 1.008 nan 8.190 nan 0.000 0.430 21 G N 1.134 109.575 108.800 -0.599 0.000 2.421 21 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.217 21 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.217 21 G C 0.294 175.028 174.900 -0.277 0.000 1.143 21 G CA 1.031 45.750 45.100 -0.634 0.000 0.784 21 G HN 0.903 nan 8.290 nan 0.000 0.541 22 D N -0.593 119.703 120.400 -0.173 0.000 2.233 22 D HA 0.380 5.019 4.640 -0.000 0.000 0.240 22 D C -1.570 174.694 176.300 -0.061 0.000 1.074 22 D CA -2.471 51.467 54.000 -0.104 0.000 0.838 22 D CB 2.104 42.854 40.800 -0.083 0.000 1.124 22 D HN -0.132 nan 8.370 nan 0.000 0.475 23 P HA -0.013 nan 4.420 nan 0.000 0.218 23 P C 1.251 178.570 177.300 0.031 0.000 1.148 23 P CA 1.091 64.194 63.100 0.004 0.000 0.822 23 P CB 0.251 31.933 31.700 -0.029 0.000 0.784 24 G N -0.079 108.720 108.800 -0.002 0.000 2.402 24 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 24 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 24 G C 1.736 176.634 174.900 -0.003 0.000 1.162 24 G CA 0.544 45.644 45.100 0.000 0.000 0.777 24 G HN 0.218 nan 8.290 nan 0.000 0.539 25 R N 0.548 121.042 120.500 -0.011 0.000 2.092 25 R HA 0.075 4.415 4.340 -0.000 0.000 0.231 25 R C 2.804 179.104 176.300 0.001 0.000 1.119 25 R CA 1.351 57.447 56.100 -0.008 0.000 0.970 25 R CB -0.355 29.935 30.300 -0.017 0.000 0.864 25 R HN 0.272 nan 8.270 nan 0.000 0.440 26 A N 1.283 124.120 122.820 0.028 0.000 1.933 26 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 26 A C 2.187 179.722 177.584 -0.082 0.000 1.175 26 A CA 1.497 53.571 52.037 0.062 0.000 0.628 26 A CB -0.558 18.549 19.000 0.178 0.000 0.814 26 A HN 0.429 nan 8.150 nan 0.000 0.444 27 R N -0.871 119.589 120.500 -0.067 0.000 2.090 27 R HA -0.045 4.295 4.340 -0.000 0.000 0.228 27 R C 1.981 178.116 176.300 -0.275 0.000 1.110 27 R CA 1.449 57.364 56.100 -0.308 0.000 0.973 27 R CB -0.361 29.939 30.300 -0.000 0.000 0.869 27 R HN 0.403 nan 8.270 nan 0.000 0.440 28 L N 1.060 122.209 121.223 -0.124 0.000 2.093 28 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 28 L C 1.786 178.606 176.870 -0.083 0.000 1.085 28 L CA 1.568 56.359 54.840 -0.082 0.000 0.755 28 L CB -0.120 41.920 42.059 -0.032 0.000 0.904 28 L HN 0.229 nan 8.230 nan 0.000 0.435 29 L N -0.876 120.297 121.223 -0.082 0.000 2.492 29 L HA 0.001 4.341 4.340 -0.000 0.000 0.223 29 L C 2.372 179.178 176.870 -0.106 0.000 1.132 29 L CA 0.798 55.606 54.840 -0.054 0.000 0.850 29 L CB -0.571 41.491 42.059 0.004 0.000 0.966 29 L HN 0.429 nan 8.230 nan 0.000 0.454 30 S N -2.103 113.459 115.700 -0.230 0.000 2.453 30 S HA -0.178 4.292 4.470 -0.000 0.000 0.231 30 S C 1.923 176.436 174.600 -0.145 0.000 1.005 30 S CA 1.327 59.367 58.200 -0.267 0.000 0.949 30 S CB -0.453 62.330 63.200 -0.696 0.000 0.774 30 S HN 0.309 nan 8.310 nan 0.000 0.510 31 T N 1.420 115.899 114.554 -0.125 0.000 2.977 31 T HA 0.166 4.516 4.350 -0.000 0.000 0.271 31 T C 1.247 175.939 174.700 -0.013 0.000 1.105 31 T CA 0.882 62.945 62.100 -0.061 0.000 1.116 31 T CB -0.569 68.269 68.868 -0.050 0.000 0.878 31 T HN 0.473 nan 8.240 nan 0.000 0.509 32 L N 0.209 121.432 121.223 0.001 0.000 2.558 32 L HA 0.349 4.689 4.340 -0.000 0.000 0.225 32 L C 0.611 177.566 176.870 0.140 0.000 1.128 32 L CA 0.005 54.887 54.840 0.071 0.000 0.868 32 L CB -0.007 42.088 42.059 0.060 0.000 1.006 32 L HN 0.201 nan 8.230 nan 0.000 0.454 33 L N -0.473 120.798 121.223 0.080 0.000 2.416 33 L HA 0.265 4.605 4.340 -0.000 0.000 0.262 33 L C 0.136 177.048 176.870 0.070 0.000 1.093 33 L CA -0.487 54.421 54.840 0.113 0.000 0.801 33 L CB 0.872 42.973 42.059 0.071 0.000 1.191 33 L HN 0.031 nan 8.230 nan 0.000 0.459 34 Q N 1.501 121.339 119.800 0.064 0.000 2.322 34 Q HA 0.120 4.460 4.340 -0.000 0.000 0.256 34 Q C -0.357 175.662 176.000 0.031 0.000 0.960 34 Q CA -0.215 55.605 55.803 0.027 0.000 0.934 34 Q CB 0.631 29.373 28.738 0.007 0.000 1.200 34 Q HN 0.504 nan 8.270 nan 0.000 0.435 35 N N 2.057 120.772 118.700 0.025 0.000 2.727 35 N HA -0.112 4.628 4.740 -0.000 0.000 0.251 35 N C -2.761 172.777 175.510 0.047 0.000 1.040 35 N CA -0.062 53.006 53.050 0.030 0.000 0.712 35 N CB -0.482 38.019 38.487 0.023 0.000 0.912 35 N HN 0.342 nan 8.380 nan 0.000 0.545 36 P HA 0.126 nan 4.420 nan 0.000 0.264 36 P C -0.409 176.971 177.300 0.133 0.000 1.193 36 P CA 0.481 63.638 63.100 0.095 0.000 0.763 36 P CB 0.546 32.282 31.700 0.061 0.000 0.810 37 K N 2.644 123.137 120.400 0.155 0.000 2.378 37 K HA 0.380 4.699 4.320 -0.000 0.000 0.252 37 K C -0.877 175.786 176.600 0.104 0.000 0.931 37 K CA -1.081 55.277 56.287 0.118 0.000 0.794 37 K CB 1.975 34.511 32.500 0.061 0.000 1.181 37 K HN 0.286 nan 8.250 nan 0.000 0.425 38 L N 3.636 124.871 121.223 0.019 0.000 2.342 38 L HA 0.136 4.476 4.340 -0.000 0.000 0.285 38 L C 1.065 177.851 176.870 -0.140 0.000 1.095 38 L CA 0.581 55.292 54.840 -0.216 0.000 0.843 38 L CB 0.235 42.149 42.059 -0.241 0.000 1.201 38 L HN 0.771 nan 8.230 nan 0.000 0.445 39 T N 0.782 115.256 114.554 -0.133 0.000 3.081 39 T HA 0.242 4.592 4.350 -0.000 0.000 0.250 39 T C 0.589 175.246 174.700 -0.072 0.000 1.100 39 T CA 0.202 62.260 62.100 -0.071 0.000 1.038 39 T CB -0.399 68.449 68.868 -0.034 0.000 0.962 39 T HN 0.571 nan 8.240 nan 0.000 0.516 40 N N 0.549 119.180 118.700 -0.116 0.000 3.049 40 N HA 0.215 4.954 4.740 -0.000 0.000 0.244 40 N C -0.909 174.543 175.510 -0.097 0.000 1.203 40 N CA -0.585 52.422 53.050 -0.072 0.000 0.945 40 N CB 1.307 39.782 38.487 -0.020 0.000 1.616 40 N HN 0.280 nan 8.380 nan 0.000 0.505 41 E N 0.268 120.440 120.200 -0.047 0.000 2.794 41 E HA 0.167 4.517 4.350 -0.000 0.000 0.203 41 E C -0.775 175.827 176.600 0.003 0.000 0.953 41 E CA -0.539 55.836 56.400 -0.042 0.000 1.284 41 E CB -0.150 29.510 29.700 -0.067 0.000 1.077 41 E HN 0.408 nan 8.360 nan 0.000 0.508 42 N N 2.053 120.780 118.700 0.045 0.000 2.513 42 N HA 0.057 4.797 4.740 -0.000 0.000 0.268 42 N C 0.037 175.622 175.510 0.126 0.000 1.180 42 N CA 0.237 53.328 53.050 0.069 0.000 0.948 42 N CB 0.345 38.878 38.487 0.077 0.000 1.083 42 N HN 0.228 nan 8.380 nan 0.000 0.455 43 R N 2.085 122.620 120.500 0.057 0.000 3.946 43 R HA -0.227 4.112 4.340 -0.000 0.000 0.329 43 R C 0.892 177.036 176.300 -0.261 0.000 1.209 43 R CA 0.786 56.884 56.100 -0.003 0.000 0.909 43 R CB -2.063 28.371 30.300 0.223 0.000 1.355 43 R HN 1.007 nan 8.270 nan 0.000 0.539 44 G N -0.775 107.916 108.800 -0.181 0.000 2.176 44 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.253 44 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.253 44 G C 0.158 174.901 174.900 -0.262 0.000 0.979 44 G CA 0.269 45.219 45.100 -0.251 0.000 0.641 44 G HN 0.332 nan 8.290 nan 0.000 0.530 45 F N 2.229 122.175 119.950 -0.006 0.000 2.652 45 F HA 0.450 4.977 4.527 -0.000 0.000 0.352 45 F C 1.361 177.142 175.800 -0.030 0.000 1.259 45 F CA -0.593 57.402 58.000 -0.009 0.000 1.249 45 F CB 0.163 39.168 39.000 0.009 0.000 1.628 45 F HN -0.009 nan 8.300 nan 0.000 0.654 46 L N 2.973 124.250 121.223 0.091 0.000 2.455 46 L HA 0.233 4.573 4.340 -0.000 0.000 0.272 46 L C -0.118 176.754 176.870 0.004 0.000 1.174 46 L CA -0.328 54.504 54.840 -0.013 0.000 0.869 46 L CB 0.413 42.490 42.059 0.031 0.000 1.130 46 L HN 0.121 nan 8.230 nan 0.000 0.474 47 V N 3.924 123.749 119.914 -0.148 0.000 2.525 47 V HA 0.383 4.503 4.120 -0.000 0.000 0.299 47 V C -0.920 175.055 176.094 -0.198 0.000 1.034 47 V CA -0.615 61.650 62.300 -0.059 0.000 0.863 47 V CB 1.647 33.458 31.823 -0.019 0.000 0.999 47 V HN 0.402 nan 8.190 nan 0.000 0.423 48 Y N 1.702 122.018 120.300 0.028 0.000 2.429 48 Y HA 0.713 5.263 4.550 -0.000 0.000 0.342 48 Y C 0.568 176.478 175.900 0.016 0.000 1.004 48 Y CA -0.653 57.460 58.100 0.021 0.000 1.075 48 Y CB 2.487 40.959 38.460 0.021 0.000 1.214 48 Y HN 0.523 nan 8.280 nan 0.000 0.455 49 T N 2.030 116.680 114.554 0.160 0.000 2.841 49 T HA 0.753 5.103 4.350 -0.000 0.000 0.285 49 T C -0.023 174.729 174.700 0.088 0.000 0.991 49 T CA -0.733 61.423 62.100 0.093 0.000 0.966 49 T CB 1.494 70.391 68.868 0.047 0.000 0.962 49 T HN 0.969 nan 8.240 nan 0.000 0.438 50 G N 2.013 110.856 108.800 0.073 0.000 2.753 50 G HA2 0.670 4.630 3.960 -0.000 0.000 0.303 50 G HA3 0.670 4.630 3.960 -0.000 0.000 0.303 50 G C -1.788 173.148 174.900 0.061 0.000 1.242 50 G CA -0.786 44.353 45.100 0.065 0.000 0.810 50 G HN 0.538 nan 8.290 nan 0.000 0.515 51 K N -0.779 119.662 120.400 0.067 0.000 2.328 51 K HA 0.574 4.894 4.320 -0.000 0.000 0.246 51 K C -2.096 174.585 176.600 0.136 0.000 0.955 51 K CA -0.736 55.596 56.287 0.076 0.000 0.817 51 K CB 2.900 35.423 32.500 0.038 0.000 1.208 51 K HN 0.488 nan 8.250 nan 0.000 0.432 52 Y N 2.430 122.717 120.300 -0.021 0.000 2.361 52 Y HA 0.156 4.706 4.550 -0.000 0.000 0.328 52 Y C -0.095 175.787 175.900 -0.030 0.000 1.044 52 Y CA -0.269 57.814 58.100 -0.029 0.000 1.085 52 Y CB 0.846 39.285 38.460 -0.035 0.000 1.194 52 Y HN 0.845 nan 8.280 nan 0.000 0.438 53 N N 2.125 120.669 118.700 -0.260 0.000 1.217 53 N HA -0.225 4.515 4.740 -0.000 0.000 0.134 53 N C 0.509 175.982 175.510 -0.061 0.000 0.831 53 N CA 1.811 54.766 53.050 -0.158 0.000 0.924 53 N CB -1.270 37.179 38.487 -0.063 0.000 1.146 53 N HN 0.980 nan 8.380 nan 0.000 0.558 54 G N 0.371 109.157 108.800 -0.024 0.000 3.820 54 G HA2 0.427 4.386 3.960 -0.000 0.000 0.293 54 G HA3 0.427 4.386 3.960 -0.000 0.000 0.293 54 G C -0.338 174.565 174.900 0.006 0.000 1.152 54 G CA 0.199 45.291 45.100 -0.013 0.000 0.921 54 G HN 0.351 nan 8.290 nan 0.000 0.544 55 E N -0.347 119.869 120.200 0.026 0.000 2.343 55 E HA 0.537 4.887 4.350 -0.000 0.000 0.270 55 E C -0.593 176.030 176.600 0.038 0.000 0.895 55 E CA -0.426 55.992 56.400 0.029 0.000 0.767 55 E CB 1.606 31.327 29.700 0.035 0.000 1.248 55 E HN -0.034 nan 8.360 nan 0.000 0.440 56 T N 1.372 115.937 114.554 0.019 0.000 2.817 56 T HA 0.539 4.888 4.350 -0.000 0.000 0.293 56 T C -0.627 174.079 174.700 0.010 0.000 0.964 56 T CA -0.407 61.704 62.100 0.018 0.000 1.085 56 T CB 0.456 69.327 68.868 0.005 0.000 0.921 56 T HN 0.158 nan 8.240 nan 0.000 0.502 57 V N 2.494 122.420 119.914 0.020 0.000 2.925 57 V HA 0.597 4.717 4.120 -0.000 0.000 0.311 57 V C -0.269 175.831 176.094 0.010 0.000 1.104 57 V CA -0.889 61.410 62.300 -0.002 0.000 0.954 57 V CB 2.651 34.467 31.823 -0.011 0.000 1.022 57 V HN 0.901 nan 8.190 nan 0.000 0.427 58 S N 3.109 118.808 115.700 -0.002 0.000 2.568 58 S HA 0.777 5.246 4.470 -0.000 0.000 0.302 58 S C -0.748 173.881 174.600 0.048 0.000 1.082 58 S CA -0.538 57.681 58.200 0.033 0.000 1.009 58 S CB 1.637 64.848 63.200 0.018 0.000 1.069 58 S HN 0.534 nan 8.310 nan 0.000 0.500 59 I N 1.965 122.597 120.570 0.103 0.000 2.468 59 I HA 0.561 4.731 4.170 -0.000 0.000 0.284 59 I C -0.241 175.974 176.117 0.165 0.000 1.038 59 I CA -0.514 60.858 61.300 0.120 0.000 1.083 59 I CB 1.411 39.477 38.000 0.110 0.000 1.223 59 I HN 0.657 nan 8.210 nan 0.000 0.443 60 A N 4.262 127.165 122.820 0.138 0.000 2.354 60 A HA 0.885 5.204 4.320 -0.000 0.000 0.321 60 A C -0.269 177.389 177.584 0.123 0.000 1.125 60 A CA -0.499 51.618 52.037 0.132 0.000 0.799 60 A CB 1.457 20.523 19.000 0.110 0.000 1.293 60 A HN 0.552 nan 8.150 nan 0.000 0.452 61 T N 0.808 115.443 114.554 0.134 0.000 2.867 61 T HA 0.495 4.844 4.350 -0.000 0.000 0.282 61 T C 0.320 175.143 174.700 0.205 0.000 1.000 61 T CA 0.148 62.306 62.100 0.098 0.000 1.042 61 T CB 0.712 69.662 68.868 0.137 0.000 0.973 61 T HN 0.858 nan 8.240 nan 0.000 0.465 62 H N -0.527 118.656 119.070 0.189 0.000 3.233 62 H HA 0.565 5.121 4.556 -0.000 0.000 0.263 62 H C 0.985 176.473 175.328 0.266 0.000 1.168 62 H CA -0.224 55.917 56.048 0.155 0.000 1.159 62 H CB -0.249 29.504 29.762 -0.014 0.000 1.593 62 H HN 0.969 nan 8.280 nan 0.000 0.580 63 G N 1.020 109.934 108.800 0.190 0.000 2.601 63 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.252 63 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.252 63 G C -0.453 174.548 174.900 0.168 0.000 1.294 63 G CA -0.005 45.178 45.100 0.138 0.000 0.912 63 G HN 0.404 nan 8.290 nan 0.000 0.574 64 I N 1.732 122.368 120.570 0.111 0.000 2.404 64 I HA 0.624 4.794 4.170 -0.000 0.000 0.293 64 I C 0.738 176.897 176.117 0.069 0.000 0.992 64 I CA 0.266 61.615 61.300 0.082 0.000 1.149 64 I CB 1.317 39.322 38.000 0.009 0.000 1.315 64 I HN 2.089 nan 8.210 nan 0.000 0.446 65 G N 3.450 112.275 108.800 0.042 0.000 2.784 65 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.686 65 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.686 65 G C 0.513 175.389 174.900 -0.040 0.000 1.156 65 G CA -0.461 44.641 45.100 0.004 0.000 0.757 65 G HN 0.991 nan 8.290 nan 0.000 0.642 66 G N 1.291 110.048 108.800 -0.072 0.000 2.513 66 G HA2 -0.052 3.907 3.960 -0.000 0.000 0.219 66 G HA3 -0.052 3.907 3.960 -0.000 0.000 0.219 66 G C 0.160 174.991 174.900 -0.115 0.000 1.160 66 G CA 2.153 47.175 45.100 -0.131 0.000 0.767 66 G HN 0.701 nan 8.290 nan 0.000 0.571 67 P HA -0.084 nan 4.420 nan 0.000 0.215 67 P C 2.285 179.550 177.300 -0.059 0.000 1.153 67 P CA 1.783 64.855 63.100 -0.047 0.000 0.853 67 P CB -0.067 31.625 31.700 -0.013 0.000 0.788 68 S N -1.184 114.501 115.700 -0.024 0.000 2.355 68 S HA -0.101 4.369 4.470 -0.000 0.000 0.222 68 S C 1.835 176.387 174.600 -0.080 0.000 1.031 68 S CA 0.749 58.954 58.200 0.008 0.000 0.993 68 S CB -0.947 62.338 63.200 0.142 0.000 0.859 68 S HN -0.000 nan 8.310 nan 0.000 0.453 69 I N 0.950 121.460 120.570 -0.099 0.000 2.493 69 I HA -0.066 4.103 4.170 -0.000 0.000 0.254 69 I C 2.218 178.181 176.117 -0.257 0.000 1.160 69 I CA 1.049 62.221 61.300 -0.212 0.000 1.445 69 I CB -0.383 37.361 38.000 -0.426 0.000 1.086 69 I HN 0.389 nan 8.210 nan 0.000 0.433 70 A N 1.092 123.792 122.820 -0.201 0.000 1.873 70 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 70 A C 2.211 179.711 177.584 -0.141 0.000 1.186 70 A CA 1.400 53.346 52.037 -0.151 0.000 0.616 70 A CB -0.756 18.207 19.000 -0.062 0.000 0.823 70 A HN 0.466 nan 8.150 nan 0.000 0.442 71 I N -0.297 120.159 120.570 -0.190 0.000 2.163 71 I HA -0.243 3.927 4.170 -0.000 0.000 0.243 71 I C 2.366 178.283 176.117 -0.333 0.000 1.085 71 I CA 1.338 62.472 61.300 -0.277 0.000 1.347 71 I CB -0.260 37.469 38.000 -0.452 0.000 1.044 71 I HN 0.165 nan 8.210 nan 0.000 0.408 72 V N 0.891 120.562 119.914 -0.406 0.000 2.343 72 V HA -0.269 3.850 4.120 -0.000 0.000 0.247 72 V C 2.348 178.240 176.094 -0.337 0.000 1.051 72 V CA 1.618 63.671 62.300 -0.412 0.000 1.036 72 V CB -0.474 31.104 31.823 -0.408 0.000 0.654 72 V HN 0.348 nan 8.190 nan 0.000 0.451 73 L N -0.519 120.458 121.223 -0.410 0.000 2.017 73 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 73 L C 2.774 179.318 176.870 -0.543 0.000 1.073 73 L CA 1.514 55.934 54.840 -0.701 0.000 0.745 73 L CB -0.680 40.903 42.059 -0.793 0.000 0.894 73 L HN 0.307 nan 8.230 nan 0.000 0.432 74 E N 0.323 120.416 120.200 -0.178 0.000 2.070 74 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 74 E C 2.057 178.661 176.600 0.007 0.000 1.004 74 E CA 1.619 58.057 56.400 0.064 0.000 0.805 74 E CB -0.189 29.578 29.700 0.111 0.000 0.744 74 E HN 0.604 nan 8.360 nan 0.000 0.451 75 E N 0.379 120.544 120.200 -0.059 0.000 2.152 75 E HA -0.072 4.277 4.350 -0.000 0.000 0.192 75 E C 2.357 178.938 176.600 -0.031 0.000 0.983 75 E CA 0.313 56.697 56.400 -0.028 0.000 0.818 75 E CB -0.058 29.620 29.700 -0.036 0.000 0.758 75 E HN 0.200 nan 8.360 nan 0.000 0.467 76 L N 0.690 121.871 121.223 -0.070 0.000 2.093 76 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 76 L C 2.565 179.439 176.870 0.007 0.000 1.085 76 L CA 0.872 55.705 54.840 -0.012 0.000 0.755 76 L CB -0.382 41.715 42.059 0.062 0.000 0.904 76 L HN 0.137 nan 8.230 nan 0.000 0.435 77 A N -0.001 122.807 122.820 -0.021 0.000 1.898 77 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 77 A C 2.242 179.874 177.584 0.081 0.000 1.181 77 A CA 1.450 53.502 52.037 0.024 0.000 0.620 77 A CB -0.461 18.587 19.000 0.078 0.000 0.819 77 A HN 0.357 nan 8.150 nan 0.000 0.442 78 M N -0.599 119.048 119.600 0.080 0.000 2.446 78 M HA -0.009 4.471 4.480 -0.000 0.000 0.263 78 M C 1.063 177.388 176.300 0.043 0.000 1.066 78 M CA 0.949 56.292 55.300 0.072 0.000 1.087 78 M CB -0.306 32.332 32.600 0.063 0.000 1.406 78 M HN 0.288 nan 8.290 nan 0.000 0.459 79 L N -0.859 120.379 121.223 0.026 0.000 2.667 79 L HA 0.287 4.627 4.340 -0.000 0.000 0.232 79 L C 1.090 177.960 176.870 0.000 0.000 1.138 79 L CA 0.054 54.901 54.840 0.011 0.000 0.921 79 L CB 0.199 42.259 42.059 0.003 0.000 1.180 79 L HN 0.555 nan 8.230 nan 0.000 0.487 80 G N 0.101 108.903 108.800 0.003 0.000 2.154 80 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.186 80 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.186 80 G C 0.181 175.041 174.900 -0.067 0.000 1.000 80 G CA -0.161 44.930 45.100 -0.015 0.000 0.664 80 G HN 0.375 nan 8.290 nan 0.000 0.513 81 A N 0.226 122.981 122.820 -0.108 0.000 2.301 81 A HA 0.731 5.051 4.320 -0.000 0.000 0.298 81 A C 0.721 178.072 177.584 -0.388 0.000 1.185 81 A CA 0.357 52.207 52.037 -0.311 0.000 0.830 81 A CB 0.474 19.249 19.000 -0.375 0.000 1.112 81 A HN 0.993 nan 8.150 nan 0.000 0.508 82 N N 0.384 118.819 118.700 -0.442 0.000 2.113 82 N HA 0.202 4.942 4.740 -0.000 0.000 0.223 82 N C -0.928 174.434 175.510 -0.247 0.000 1.310 82 N CA 0.030 52.965 53.050 -0.193 0.000 0.896 82 N CB 0.848 39.357 38.487 0.036 0.000 1.097 82 N HN 0.233 nan 8.380 nan 0.000 0.507 83 V N 1.512 121.084 119.914 -0.569 0.000 2.443 83 V HA 0.513 4.633 4.120 -0.000 0.000 0.293 83 V C -1.516 174.219 176.094 -0.598 0.000 1.021 83 V CA -0.635 61.452 62.300 -0.356 0.000 0.848 83 V CB 0.766 32.478 31.823 -0.185 0.000 0.998 83 V HN 0.043 nan 8.190 nan 0.000 0.424 84 F N 4.929 124.872 119.950 -0.011 0.000 2.507 84 F HA 0.687 5.214 4.527 -0.000 0.000 0.325 84 F C -0.013 175.810 175.800 0.038 0.000 1.116 84 F CA -0.733 57.255 58.000 -0.019 0.000 0.930 84 F CB 1.908 40.869 39.000 -0.064 0.000 1.146 84 F HN 0.215 nan 8.300 nan 0.000 0.447 85 I N 3.332 124.025 120.570 0.205 0.000 2.439 85 I HA 0.350 4.520 4.170 -0.000 0.000 0.283 85 I C -0.349 175.882 176.117 0.189 0.000 1.023 85 I CA -0.678 60.721 61.300 0.166 0.000 1.100 85 I CB 1.818 39.867 38.000 0.082 0.000 1.238 85 I HN 0.583 nan 8.210 nan 0.000 0.445 86 R N 5.427 126.047 120.500 0.200 0.000 2.390 86 R HA 0.292 4.632 4.340 -0.000 0.000 0.291 86 R C -1.749 174.724 176.300 0.287 0.000 1.070 86 R CA -0.187 56.041 56.100 0.213 0.000 1.014 86 R CB 0.921 31.287 30.300 0.110 0.000 1.007 86 R HN 0.500 nan 8.270 nan 0.000 0.466 87 Y N 3.322 123.700 120.300 0.129 0.000 2.329 87 Y HA 0.571 5.121 4.550 -0.000 0.000 0.328 87 Y C -0.622 175.347 175.900 0.115 0.000 0.992 87 Y CA -0.516 57.656 58.100 0.120 0.000 1.151 87 Y CB 1.625 40.152 38.460 0.111 0.000 1.150 87 Y HN 0.808 nan 8.280 nan 0.000 0.450 88 G N 2.159 110.903 108.800 -0.092 0.000 2.749 88 G HA2 0.525 4.485 3.960 -0.000 0.000 0.300 88 G HA3 0.525 4.485 3.960 -0.000 0.000 0.300 88 G C -1.006 173.793 174.900 -0.169 0.000 1.352 88 G CA -0.489 44.520 45.100 -0.152 0.000 0.789 88 G HN 0.659 nan 8.290 nan 0.000 0.509 89 T N -2.881 111.612 114.554 -0.101 0.000 2.936 89 T HA 0.767 5.117 4.350 -0.000 0.000 0.282 89 T C -0.138 174.551 174.700 -0.018 0.000 1.003 89 T CA -0.287 61.772 62.100 -0.067 0.000 1.005 89 T CB 1.992 70.825 68.868 -0.058 0.000 1.097 89 T HN 1.081 nan 8.240 nan 0.000 0.532 90 T N -1.176 113.375 114.554 -0.006 0.000 2.786 90 T HA 0.602 4.951 4.350 -0.000 0.000 0.316 90 T C -0.971 173.732 174.700 0.005 0.000 1.503 90 T CA -0.339 61.767 62.100 0.009 0.000 1.019 90 T CB 1.156 70.036 68.868 0.020 0.000 1.415 90 T HN 1.202 nan 8.240 nan 0.000 0.496 91 G N 1.219 110.025 108.800 0.010 0.000 2.417 91 G HA2 0.681 4.641 3.960 -0.000 0.000 0.320 91 G HA3 0.681 4.641 3.960 -0.000 0.000 0.320 91 G C -0.024 174.880 174.900 0.008 0.000 1.204 91 G CA -0.081 45.021 45.100 0.003 0.000 0.923 91 G HN 0.976 nan 8.290 nan 0.000 0.466 92 A N 1.898 124.703 122.820 -0.025 0.000 2.386 92 A HA 0.558 4.878 4.320 -0.000 0.000 0.248 92 A C 0.866 178.426 177.584 -0.039 0.000 1.082 92 A CA -0.341 51.658 52.037 -0.064 0.000 0.789 92 A CB 0.494 19.409 19.000 -0.142 0.000 1.025 92 A HN 0.735 nan 8.150 nan 0.000 0.490 93 L N 1.357 122.546 121.223 -0.056 0.000 2.766 93 L HA 0.199 4.539 4.340 -0.000 0.000 0.242 93 L C -0.276 176.542 176.870 -0.086 0.000 1.136 93 L CA 0.016 54.847 54.840 -0.014 0.000 0.933 93 L CB 0.217 42.299 42.059 0.039 0.000 1.241 93 L HN 0.608 nan 8.230 nan 0.000 0.522 94 V N -4.228 115.553 119.914 -0.221 0.000 2.735 94 V HA 0.464 4.584 4.120 -0.000 0.000 0.310 94 V C -2.040 173.821 176.094 -0.388 0.000 1.061 94 V CA -1.574 60.520 62.300 -0.343 0.000 0.913 94 V CB 1.737 33.170 31.823 -0.651 0.000 1.005 94 V HN -0.162 nan 8.190 nan 0.000 0.428 95 P HA -0.107 nan 4.420 nan 0.000 0.226 95 P C 0.873 178.118 177.300 -0.092 0.000 1.153 95 P CA 1.216 64.246 63.100 -0.116 0.000 0.777 95 P CB -0.121 31.570 31.700 -0.015 0.000 0.794 96 Y N -1.373 118.872 120.300 -0.091 0.000 2.471 96 Y HA 0.449 4.999 4.550 -0.000 0.000 0.286 96 Y C 0.656 176.439 175.900 -0.196 0.000 1.188 96 Y CA -1.224 56.814 58.100 -0.103 0.000 1.286 96 Y CB -0.914 37.496 38.460 -0.084 0.000 1.072 96 Y HN -0.223 nan 8.280 nan 0.000 0.517 97 I N 2.280 122.634 120.570 -0.360 0.000 2.378 97 I HA 0.229 4.399 4.170 -0.000 0.000 0.291 97 I C -0.648 175.409 176.117 -0.101 0.000 0.992 97 I CA -0.826 60.279 61.300 -0.325 0.000 1.154 97 I CB 1.148 38.833 38.000 -0.525 0.000 1.315 97 I HN 0.133 nan 8.210 nan 0.000 0.448 98 N N 6.354 125.070 118.700 0.026 0.000 2.508 98 N HA 0.436 5.176 4.740 -0.000 0.000 0.285 98 N C -0.438 175.076 175.510 0.007 0.000 1.144 98 N CA -0.585 52.481 53.050 0.027 0.000 0.978 98 N CB 1.657 40.182 38.487 0.064 0.000 1.180 98 N HN 0.398 nan 8.380 nan 0.000 0.484 99 L N 0.613 121.830 121.223 -0.010 0.000 2.525 99 L HA 0.085 4.425 4.340 -0.000 0.000 0.278 99 L C 1.676 178.521 176.870 -0.041 0.000 1.218 99 L CA 0.410 55.234 54.840 -0.027 0.000 0.878 99 L CB -0.104 41.943 42.059 -0.020 0.000 1.127 99 L HN 0.892 nan 8.230 nan 0.000 0.492 100 G N 1.262 110.008 108.800 -0.089 0.000 2.268 100 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.240 100 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.240 100 G C 0.272 174.979 174.900 -0.323 0.000 1.010 100 G CA -0.166 44.839 45.100 -0.158 0.000 0.618 100 G HN 0.632 nan 8.290 nan 0.000 0.516 101 E N -0.346 119.750 120.200 -0.172 0.000 2.369 101 E HA 0.529 4.879 4.350 -0.000 0.000 0.255 101 E C -0.423 176.058 176.600 -0.197 0.000 1.172 101 E CA -0.262 56.076 56.400 -0.103 0.000 0.932 101 E CB 0.530 30.351 29.700 0.202 0.000 1.040 101 E HN 0.418 nan 8.360 nan 0.000 0.454 102 Y N -0.333 120.136 120.300 0.282 0.000 2.528 102 Y HA 0.501 5.050 4.550 -0.000 0.000 0.335 102 Y C 0.147 176.202 175.900 0.258 0.000 1.093 102 Y CA -0.831 57.420 58.100 0.251 0.000 1.134 102 Y CB 1.141 39.754 38.460 0.254 0.000 1.253 102 Y HN 0.237 nan 8.280 nan 0.000 0.478 103 I N 3.099 123.870 120.570 0.335 0.000 2.468 103 I HA 0.325 4.495 4.170 -0.000 0.000 0.285 103 I C -1.061 175.135 176.117 0.133 0.000 1.039 103 I CA -0.425 61.027 61.300 0.255 0.000 1.074 103 I CB 1.273 39.389 38.000 0.193 0.000 1.228 103 I HN 0.429 nan 8.210 nan 0.000 0.436 104 I N 6.952 127.569 120.570 0.078 0.000 2.312 104 I HA 0.204 4.374 4.170 -0.000 0.000 0.291 104 I C 0.042 176.190 176.117 0.051 0.000 1.031 104 I CA -0.729 60.540 61.300 -0.053 0.000 1.293 104 I CB 1.197 39.060 38.000 -0.228 0.000 1.403 104 I HN 0.186 nan 8.210 nan 0.000 0.484 105 V N 5.646 125.615 119.914 0.090 0.000 2.572 105 V HA 0.046 4.166 4.120 -0.000 0.000 0.291 105 V C 1.303 177.456 176.094 0.099 0.000 1.039 105 V CA 0.113 62.511 62.300 0.163 0.000 1.055 105 V CB 0.927 32.934 31.823 0.308 0.000 0.969 105 V HN 0.934 nan 8.190 nan 0.000 0.482 106 T N 0.217 114.829 114.554 0.096 0.000 2.990 106 T HA 0.506 4.856 4.350 -0.000 0.000 0.250 106 T C 0.633 175.343 174.700 0.016 0.000 1.041 106 T CA 0.424 62.540 62.100 0.027 0.000 1.010 106 T CB 0.603 69.509 68.868 0.064 0.000 1.003 106 T HN 1.171 nan 8.240 nan 0.000 0.499 107 G N -0.038 108.847 108.800 0.141 0.000 2.466 107 G HA2 0.607 4.567 3.960 -0.000 0.000 0.291 107 G HA3 0.607 4.567 3.960 -0.000 0.000 0.291 107 G C -2.081 173.030 174.900 0.351 0.000 1.460 107 G CA -0.408 44.815 45.100 0.205 0.000 0.791 107 G HN 0.621 nan 8.290 nan 0.000 0.505 108 A N 0.075 123.126 122.820 0.385 0.000 2.374 108 A HA 0.860 5.180 4.320 -0.000 0.000 0.305 108 A C -0.047 177.718 177.584 0.301 0.000 1.053 108 A CA -0.381 51.840 52.037 0.306 0.000 0.726 108 A CB 1.629 20.774 19.000 0.242 0.000 1.229 108 A HN 1.220 nan 8.150 nan 0.000 0.431 109 S N 0.952 116.805 115.700 0.254 0.000 2.585 109 S HA 0.780 5.250 4.470 -0.000 0.000 0.277 109 S C -0.757 174.032 174.600 0.315 0.000 1.241 109 S CA -0.180 58.164 58.200 0.241 0.000 1.041 109 S CB 0.622 63.976 63.200 0.256 0.000 0.987 109 S HN 0.959 nan 8.310 nan 0.000 0.512 110 Y N -0.682 119.674 120.300 0.094 0.000 2.656 110 Y HA 0.569 5.118 4.550 -0.000 0.000 0.334 110 Y C -1.165 174.783 175.900 0.080 0.000 1.179 110 Y CA -1.382 56.750 58.100 0.054 0.000 1.050 110 Y CB 0.653 39.003 38.460 -0.184 0.000 1.308 110 Y HN 0.383 nan 8.280 nan 0.000 0.456 111 N N 2.167 121.019 118.700 0.254 0.000 2.456 111 N HA 0.138 4.878 4.740 -0.000 0.000 0.288 111 N C -0.849 174.760 175.510 0.165 0.000 1.059 111 N CA -0.527 52.623 53.050 0.167 0.000 0.946 111 N CB 1.203 39.856 38.487 0.276 0.000 1.150 111 N HN 0.619 nan 8.380 nan 0.000 0.479 112 Q N 0.755 120.585 119.800 0.050 0.000 2.398 112 Q HA 0.073 4.413 4.340 -0.000 0.000 0.329 112 Q C 0.436 176.574 176.000 0.231 0.000 1.079 112 Q CA 0.713 56.593 55.803 0.129 0.000 1.041 112 Q CB 0.185 28.960 28.738 0.062 0.000 1.084 112 Q HN 0.739 nan 8.270 nan 0.000 0.386 113 G N 0.386 109.409 108.800 0.371 0.000 2.695 113 G HA2 0.484 4.444 3.960 -0.000 0.000 0.290 113 G HA3 0.484 4.444 3.960 -0.000 0.000 0.290 113 G C 0.648 175.766 174.900 0.364 0.000 1.410 113 G CA -0.256 45.061 45.100 0.362 0.000 0.844 113 G HN 0.494 nan 8.290 nan 0.000 0.478 114 G N -0.266 108.688 108.800 0.256 0.000 2.476 114 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.218 114 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.218 114 G C 1.751 176.782 174.900 0.218 0.000 1.164 114 G CA 1.269 46.513 45.100 0.240 0.000 0.768 114 G HN 0.648 nan 8.290 nan 0.000 0.560 115 L N -0.899 120.404 121.223 0.133 0.000 2.012 115 L HA -0.037 4.303 4.340 -0.000 0.000 0.210 115 L C 2.726 179.611 176.870 0.024 0.000 1.073 115 L CA 1.626 56.471 54.840 0.008 0.000 0.748 115 L CB -0.243 41.732 42.059 -0.141 0.000 0.891 115 L HN 0.241 nan 8.230 nan 0.000 0.431 116 F N -1.593 118.456 119.950 0.165 0.000 2.186 116 F HA -0.240 4.287 4.527 -0.000 0.000 0.299 116 F C 2.342 178.275 175.800 0.222 0.000 1.090 116 F CA 1.640 59.735 58.000 0.159 0.000 1.307 116 F CB -0.740 38.343 39.000 0.138 0.000 1.019 116 F HN 0.142 nan 8.300 nan 0.000 0.489 117 Y N 1.201 121.665 120.300 0.273 0.000 2.163 117 Y HA -0.230 4.320 4.550 -0.000 0.000 0.288 117 Y C 2.375 178.333 175.900 0.097 0.000 1.136 117 Y CA 1.615 59.818 58.100 0.172 0.000 1.147 117 Y CB -0.807 37.735 38.460 0.137 0.000 0.987 117 Y HN 0.090 nan 8.280 nan 0.000 0.509 118 Q N -1.468 118.323 119.800 -0.016 0.000 2.084 118 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 118 Q C 1.972 177.842 176.000 -0.218 0.000 0.978 118 Q CA 2.075 57.752 55.803 -0.211 0.000 0.844 118 Q CB -0.352 28.269 28.738 -0.196 0.000 0.898 118 Q HN 0.557 nan 8.270 nan 0.000 0.426 119 Y N -0.021 120.219 120.300 -0.100 0.000 2.206 119 Y HA -0.066 4.484 4.550 -0.000 0.000 0.292 119 Y C 1.903 177.762 175.900 -0.069 0.000 1.123 119 Y CA 0.838 58.879 58.100 -0.099 0.000 1.142 119 Y CB 0.099 38.481 38.460 -0.129 0.000 1.006 119 Y HN 0.025 nan 8.280 nan 0.000 0.518 120 L N -0.883 120.434 121.223 0.157 0.000 2.418 120 L HA -0.013 4.327 4.340 -0.000 0.000 0.218 120 L C 0.963 177.855 176.870 0.036 0.000 1.125 120 L CA 0.710 55.620 54.840 0.116 0.000 0.835 120 L CB -0.227 41.949 42.059 0.195 0.000 0.953 120 L HN 0.213 nan 8.230 nan 0.000 0.454 121 R N -0.401 120.050 120.500 -0.082 0.000 3.884 121 R HA -0.191 4.149 4.340 -0.000 0.000 0.464 121 R C -0.205 176.035 176.300 -0.100 0.000 0.963 121 R CA 1.386 57.365 56.100 -0.201 0.000 1.408 121 R CB -1.739 28.500 30.300 -0.101 0.000 2.054 121 R HN 0.653 nan 8.270 nan 0.000 0.522 122 D N -1.018 119.447 120.400 0.109 0.000 2.838 122 D HA 0.024 4.664 4.640 -0.000 0.000 0.334 122 D C -0.349 176.154 176.300 0.338 0.000 1.315 122 D CA -0.471 53.698 54.000 0.282 0.000 0.917 122 D CB -0.447 40.451 40.800 0.164 0.000 1.435 122 D HN -0.050 nan 8.370 nan 0.000 0.517 123 N N -0.331 118.517 118.700 0.247 0.000 2.295 123 N HA 0.249 4.989 4.740 -0.000 0.000 0.221 123 N C 0.053 175.643 175.510 0.134 0.000 1.129 123 N CA -0.199 52.964 53.050 0.188 0.000 0.836 123 N CB -0.193 38.356 38.487 0.104 0.000 1.040 123 N HN 0.599 nan 8.380 nan 0.000 0.494 124 A N 0.127 123.028 122.820 0.136 0.000 2.483 124 A HA 0.190 4.510 4.320 -0.000 0.000 0.238 124 A C 0.220 177.870 177.584 0.110 0.000 1.070 124 A CA -0.312 51.785 52.037 0.100 0.000 0.770 124 A CB 0.104 19.161 19.000 0.094 0.000 1.008 124 A HN 0.530 nan 8.150 nan 0.000 0.497 125 C N 3.595 122.932 119.300 0.062 0.000 2.298 125 C HA 0.351 4.811 4.460 -0.000 0.000 0.451 125 C C 0.629 175.679 174.990 0.101 0.000 1.028 125 C CA -0.678 58.367 59.018 0.045 0.000 1.324 125 C CB -2.213 25.499 27.740 -0.046 0.000 1.534 125 C HN 0.561 nan 8.230 nan 0.000 0.528 126 V N 3.086 123.102 119.914 0.170 0.000 2.673 126 V HA 0.165 4.285 4.120 -0.000 0.000 0.303 126 V C 1.089 177.285 176.094 0.169 0.000 1.046 126 V CA -0.003 62.387 62.300 0.150 0.000 1.126 126 V CB 0.392 32.307 31.823 0.155 0.000 0.934 126 V HN 0.841 nan 8.190 nan 0.000 0.487 127 A N 4.274 127.164 122.820 0.118 0.000 2.537 127 A HA 0.231 4.551 4.320 -0.000 0.000 0.260 127 A C 0.779 178.454 177.584 0.152 0.000 1.082 127 A CA 0.430 52.537 52.037 0.117 0.000 0.765 127 A CB -0.035 19.007 19.000 0.069 0.000 1.019 127 A HN 0.861 nan 8.150 nan 0.000 0.507 128 S N 2.886 118.717 115.700 0.218 0.000 2.695 128 S HA 0.501 4.971 4.470 -0.000 0.000 0.275 128 S C 0.283 175.046 174.600 0.272 0.000 1.203 128 S CA 0.055 58.425 58.200 0.285 0.000 1.061 128 S CB -0.658 62.757 63.200 0.358 0.000 1.152 128 S HN 1.080 nan 8.310 nan 0.000 0.495 129 T N 2.189 116.785 114.554 0.069 0.000 2.916 129 T HA 0.730 5.080 4.350 -0.000 0.000 0.292 129 T C -3.100 171.224 174.700 -0.628 0.000 1.064 129 T CA -2.071 59.875 62.100 -0.257 0.000 1.011 129 T CB 1.838 70.641 68.868 -0.107 0.000 1.152 129 T HN 0.292 nan 8.240 nan 0.000 0.510 130 P HA 0.305 nan 4.420 nan 0.000 0.282 130 P C -0.839 176.319 177.300 -0.237 0.000 1.287 130 P CA -0.293 62.337 63.100 -0.783 0.000 0.792 130 P CB 0.466 31.700 31.700 -0.777 0.000 1.163 131 D N -0.776 119.574 120.400 -0.083 0.000 2.383 131 D HA 0.032 4.672 4.640 -0.000 0.000 0.252 131 D C 1.028 177.344 176.300 0.027 0.000 1.166 131 D CA -0.178 53.833 54.000 0.017 0.000 0.879 131 D CB -0.093 40.738 40.800 0.052 0.000 1.164 131 D HN 0.208 nan 8.370 nan 0.000 0.462 132 F N 3.043 122.957 119.950 -0.060 0.000 2.091 132 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 132 F C 1.921 177.699 175.800 -0.036 0.000 1.103 132 F CA 1.592 59.562 58.000 -0.051 0.000 1.228 132 F CB 0.150 39.129 39.000 -0.036 0.000 0.984 132 F HN 0.544 nan 8.300 nan 0.000 0.477 133 E N 0.217 120.446 120.200 0.049 0.000 2.051 133 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 133 E C 2.395 178.935 176.600 -0.100 0.000 0.991 133 E CA 1.326 57.703 56.400 -0.037 0.000 0.799 133 E CB -0.371 29.357 29.700 0.046 0.000 0.748 133 E HN 0.461 nan 8.360 nan 0.000 0.449 134 L N 0.744 121.931 121.223 -0.060 0.000 2.046 134 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 134 L C 2.369 179.177 176.870 -0.105 0.000 1.077 134 L CA 1.288 56.094 54.840 -0.057 0.000 0.747 134 L CB -0.342 41.710 42.059 -0.012 0.000 0.896 134 L HN 0.232 nan 8.230 nan 0.000 0.432 135 T N -0.756 113.702 114.554 -0.159 0.000 2.867 135 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 135 T C 1.638 176.187 174.700 -0.253 0.000 1.057 135 T CA 0.989 62.969 62.100 -0.199 0.000 1.136 135 T CB -0.159 68.576 68.868 -0.221 0.000 0.874 135 T HN 0.310 nan 8.240 nan 0.000 0.466 136 N N 1.117 119.627 118.700 -0.317 0.000 2.216 136 N HA 0.019 4.759 4.740 -0.000 0.000 0.183 136 N C 1.827 177.233 175.510 -0.173 0.000 1.017 136 N CA 0.834 53.713 53.050 -0.286 0.000 0.861 136 N CB -0.064 38.214 38.487 -0.347 0.000 0.986 136 N HN 0.422 nan 8.380 nan 0.000 0.428 137 K N 0.672 120.993 120.400 -0.133 0.000 2.097 137 K HA 0.018 4.338 4.320 -0.000 0.000 0.205 137 K C 2.028 178.587 176.600 -0.067 0.000 1.050 137 K CA 0.577 56.816 56.287 -0.080 0.000 0.938 137 K CB -0.052 32.415 32.500 -0.056 0.000 0.718 137 K HN 0.134 nan 8.250 nan 0.000 0.442 138 L N 0.523 121.694 121.223 -0.088 0.000 2.093 138 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 138 L C 2.267 179.077 176.870 -0.101 0.000 1.085 138 L CA 0.802 55.614 54.840 -0.048 0.000 0.755 138 L CB -0.388 41.588 42.059 -0.139 0.000 0.904 138 L HN -0.004 nan 8.230 nan 0.000 0.435 139 V N -0.554 119.212 119.914 -0.245 0.000 2.295 139 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 139 V C 2.539 178.527 176.094 -0.177 0.000 1.049 139 V CA 2.379 64.449 62.300 -0.383 0.000 1.024 139 V CB -0.840 30.808 31.823 -0.293 0.000 0.648 139 V HN 0.475 nan 8.190 nan 0.000 0.447 140 T N -0.215 114.287 114.554 -0.087 0.000 2.746 140 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 140 T C 2.134 176.827 174.700 -0.012 0.000 1.039 140 T CA 1.840 63.921 62.100 -0.031 0.000 1.142 140 T CB -0.258 68.591 68.868 -0.031 0.000 0.866 140 T HN 0.502 nan 8.240 nan 0.000 0.444 141 S N 1.062 116.758 115.700 -0.007 0.000 2.355 141 S HA 0.007 4.477 4.470 -0.000 0.000 0.222 141 S C 1.621 176.174 174.600 -0.078 0.000 1.031 141 S CA 0.936 59.114 58.200 -0.037 0.000 0.993 141 S CB -0.480 62.697 63.200 -0.039 0.000 0.859 141 S HN 0.409 nan 8.310 nan 0.000 0.453 142 F N 1.546 121.378 119.950 -0.196 0.000 2.451 142 F HA 0.049 4.576 4.527 -0.000 0.000 0.299 142 F C 2.634 178.422 175.800 -0.019 0.000 1.101 142 F CA 0.477 58.373 58.000 -0.173 0.000 1.436 142 F CB -0.487 38.341 39.000 -0.288 0.000 1.074 142 F HN 0.191 nan 8.300 nan 0.000 0.553 143 S N -0.327 115.459 115.700 0.143 0.000 2.377 143 S HA -0.089 4.381 4.470 -0.000 0.000 0.223 143 S C 2.305 176.951 174.600 0.076 0.000 1.030 143 S CA 0.757 59.061 58.200 0.173 0.000 0.970 143 S CB -0.036 63.253 63.200 0.147 0.000 0.830 143 S HN 0.084 nan 8.310 nan 0.000 0.473 144 K N 1.374 121.787 120.400 0.021 0.000 2.057 144 K HA 0.044 4.364 4.320 -0.000 0.000 0.207 144 K C 1.870 178.458 176.600 -0.021 0.000 1.049 144 K CA 1.048 57.331 56.287 -0.006 0.000 0.931 144 K CB -0.429 32.055 32.500 -0.027 0.000 0.714 144 K HN 0.386 nan 8.250 nan 0.000 0.440 145 R N 1.528 121.992 120.500 -0.059 0.000 2.325 145 R HA 0.072 4.412 4.340 -0.000 0.000 0.214 145 R C -0.358 175.929 176.300 -0.023 0.000 0.961 145 R CA -0.157 55.899 56.100 -0.074 0.000 1.086 145 R CB -0.272 29.924 30.300 -0.173 0.000 1.037 145 R HN 0.236 nan 8.270 nan 0.000 0.493 146 N N 1.158 119.871 118.700 0.023 0.000 2.688 146 N HA -0.202 4.538 4.740 -0.000 0.000 0.258 146 N C -1.034 174.533 175.510 0.096 0.000 1.016 146 N CA 1.007 54.092 53.050 0.060 0.000 0.747 146 N CB -1.060 37.450 38.487 0.040 0.000 0.895 146 N HN 0.286 nan 8.380 nan 0.000 0.543 147 L N 0.179 121.494 121.223 0.153 0.000 2.317 147 L HA 0.339 4.679 4.340 -0.000 0.000 0.281 147 L C 1.017 178.092 176.870 0.340 0.000 1.024 147 L CA -0.679 54.318 54.840 0.260 0.000 0.810 147 L CB 1.756 43.923 42.059 0.181 0.000 1.240 147 L HN -0.112 nan 8.230 nan 0.000 0.427 148 K N 3.435 124.017 120.400 0.303 0.000 2.378 148 K HA 0.223 4.543 4.320 -0.000 0.000 0.288 148 K C -1.200 175.534 176.600 0.224 0.000 1.057 148 K CA -0.013 56.343 56.287 0.115 0.000 0.971 148 K CB 0.445 32.980 32.500 0.058 0.000 0.975 148 K HN 0.417 nan 8.250 nan 0.000 0.475 149 Y N 1.387 121.664 120.300 -0.038 0.000 2.576 149 Y HA 0.527 5.077 4.550 -0.000 0.000 0.346 149 Y C -1.454 174.278 175.900 -0.279 0.000 1.018 149 Y CA -1.443 56.652 58.100 -0.008 0.000 1.050 149 Y CB 0.828 39.298 38.460 0.016 0.000 1.280 149 Y HN 0.308 nan 8.280 nan 0.000 0.474 150 Y N 0.876 121.358 120.300 0.304 0.000 2.462 150 Y HA 0.649 5.199 4.550 -0.000 0.000 0.346 150 Y C -0.899 175.165 175.900 0.273 0.000 0.976 150 Y CA -1.428 56.805 58.100 0.221 0.000 1.044 150 Y CB 2.425 41.009 38.460 0.206 0.000 1.230 150 Y HN 0.563 nan 8.280 nan 0.000 0.455 151 V N 2.730 122.869 119.914 0.375 0.000 2.370 151 V HA 0.916 5.036 4.120 -0.000 0.000 0.283 151 V C 0.149 176.369 176.094 0.210 0.000 1.023 151 V CA -0.100 62.353 62.300 0.255 0.000 0.857 151 V CB 0.862 32.814 31.823 0.214 0.000 0.985 151 V HN 0.979 nan 8.190 nan 0.000 0.443 152 G N 4.077 112.981 108.800 0.174 0.000 2.430 152 G HA2 0.304 4.264 3.960 -0.000 0.000 0.300 152 G HA3 0.304 4.264 3.960 -0.000 0.000 0.300 152 G C -1.612 173.375 174.900 0.145 0.000 1.330 152 G CA -0.849 44.344 45.100 0.155 0.000 0.813 152 G HN 0.445 nan 8.290 nan 0.000 0.487 153 N N -0.389 118.395 118.700 0.141 0.000 2.515 153 N HA 0.618 5.358 4.740 -0.000 0.000 0.279 153 N C 0.225 175.824 175.510 0.149 0.000 1.164 153 N CA -0.151 52.992 53.050 0.155 0.000 0.982 153 N CB 1.990 40.567 38.487 0.150 0.000 1.170 153 N HN 0.918 nan 8.380 nan 0.000 0.474 154 V N -1.732 118.277 119.914 0.158 0.000 3.113 154 V HA 0.674 4.793 4.120 -0.000 0.000 0.316 154 V C -0.894 175.276 176.094 0.126 0.000 1.125 154 V CA -1.025 61.347 62.300 0.120 0.000 1.026 154 V CB 1.861 33.731 31.823 0.078 0.000 1.080 154 V HN 0.455 nan 8.190 nan 0.000 0.444 155 F N 1.736 121.601 119.950 -0.142 0.000 2.427 155 F HA 0.754 5.281 4.527 -0.000 0.000 0.346 155 F C 0.199 175.832 175.800 -0.279 0.000 1.120 155 F CA -0.881 56.907 58.000 -0.353 0.000 1.033 155 F CB 1.561 40.066 39.000 -0.825 0.000 1.126 155 F HN 0.557 nan 8.300 nan 0.000 0.462 156 S N 4.712 120.033 115.700 -0.632 0.000 2.473 156 S HA 0.208 4.678 4.470 -0.000 0.000 0.312 156 S C 0.049 174.048 174.600 -1.001 0.000 1.087 156 S CA -0.395 57.434 58.200 -0.619 0.000 1.077 156 S CB 0.186 63.246 63.200 -0.234 0.000 1.065 156 S HN 0.731 nan 8.310 nan 0.000 0.510 157 S N 1.710 116.690 115.700 -1.200 0.000 2.592 157 S HA 0.175 4.645 4.470 -0.000 0.000 0.271 157 S C 0.436 174.874 174.600 -0.270 0.000 1.326 157 S CA -0.460 57.238 58.200 -0.837 0.000 1.024 157 S CB 0.504 63.409 63.200 -0.493 0.000 0.921 157 S HN 0.599 nan 8.310 nan 0.000 0.527 158 D N 1.727 122.086 120.400 -0.068 0.000 2.417 158 D HA 0.255 4.895 4.640 -0.000 0.000 0.207 158 D C -0.050 176.293 176.300 0.071 0.000 1.075 158 D CA 0.293 54.307 54.000 0.025 0.000 0.851 158 D CB 0.600 41.451 40.800 0.086 0.000 0.976 158 D HN 0.511 nan 8.370 nan 0.000 0.505 159 A N 0.551 123.423 122.820 0.086 0.000 2.586 159 A HA 0.281 4.601 4.320 -0.000 0.000 0.320 159 A C 0.322 177.953 177.584 0.078 0.000 1.281 159 A CA -0.646 51.463 52.037 0.120 0.000 0.775 159 A CB -0.124 18.960 19.000 0.139 0.000 1.122 159 A HN -0.005 nan 8.150 nan 0.000 0.470 160 F N 1.761 121.663 119.950 -0.080 0.000 2.120 160 F HA -0.241 4.286 4.527 -0.000 0.000 0.300 160 F C 1.149 176.710 175.800 -0.398 0.000 1.095 160 F CA 2.393 60.232 58.000 -0.268 0.000 1.249 160 F CB -0.000 38.796 39.000 -0.339 0.000 0.995 160 F HN 0.686 nan 8.300 nan 0.000 0.480 161 Y N -0.104 120.297 120.300 0.168 0.000 2.468 161 Y HA 0.444 4.994 4.550 -0.000 0.000 0.268 161 Y C 1.058 176.967 175.900 0.015 0.000 1.177 161 Y CA -0.253 57.893 58.100 0.077 0.000 1.265 161 Y CB -0.718 37.825 38.460 0.138 0.000 1.103 161 Y HN 0.037 nan 8.280 nan 0.000 0.522 162 A N 0.910 123.793 122.820 0.104 0.000 2.462 162 A HA 0.152 4.472 4.320 -0.000 0.000 0.243 162 A C 0.150 177.766 177.584 0.053 0.000 1.076 162 A CA -0.300 51.799 52.037 0.103 0.000 0.773 162 A CB 0.115 19.193 19.000 0.130 0.000 1.010 162 A HN 0.423 nan 8.150 nan 0.000 0.493 163 E N 0.430 120.674 120.200 0.073 0.000 2.277 163 E HA 0.427 4.777 4.350 -0.000 0.000 0.274 163 E C -1.200 175.455 176.600 0.091 0.000 1.022 163 E CA -0.289 56.143 56.400 0.054 0.000 0.853 163 E CB 1.112 30.844 29.700 0.053 0.000 1.086 163 E HN 0.563 nan 8.360 nan 0.000 0.397 164 D N 1.781 122.239 120.400 0.096 0.000 2.300 164 D HA 0.027 4.666 4.640 -0.000 0.000 0.218 164 D C -0.251 176.123 176.300 0.124 0.000 1.326 164 D CA -0.203 53.885 54.000 0.147 0.000 0.942 164 D CB 0.691 41.673 40.800 0.304 0.000 1.495 164 D HN 0.420 nan 8.370 nan 0.000 0.545 165 E N 1.387 121.630 120.200 0.072 0.000 2.401 165 E HA -0.105 4.245 4.350 -0.000 0.000 0.199 165 E C 0.366 177.000 176.600 0.056 0.000 1.023 165 E CA 0.788 57.219 56.400 0.053 0.000 0.859 165 E CB 0.486 30.202 29.700 0.028 0.000 0.780 165 E HN 0.507 nan 8.360 nan 0.000 0.523 166 E N -0.599 119.638 120.200 0.061 0.000 2.624 166 E HA 0.057 4.406 4.350 -0.000 0.000 0.210 166 E C 0.548 177.172 176.600 0.040 0.000 0.997 166 E CA -0.390 56.021 56.400 0.019 0.000 0.999 166 E CB 0.160 29.826 29.700 -0.057 0.000 1.040 166 E HN 0.132 nan 8.360 nan 0.000 0.469 167 F N 1.349 121.299 119.950 -0.000 0.000 2.032 167 F HA -0.377 4.150 4.527 -0.000 0.000 0.297 167 F C 2.010 177.878 175.800 0.113 0.000 1.125 167 F CA 1.817 59.875 58.000 0.097 0.000 1.202 167 F CB -0.189 38.895 39.000 0.140 0.000 0.958 167 F HN -0.112 nan 8.300 nan 0.000 0.491 168 V N 0.513 120.599 119.914 0.287 0.000 2.287 168 V HA -0.366 3.754 4.120 -0.000 0.000 0.248 168 V C 2.435 178.531 176.094 0.004 0.000 1.053 168 V CA 2.465 64.856 62.300 0.152 0.000 1.027 168 V CB -0.806 31.099 31.823 0.137 0.000 0.646 168 V HN 0.369 nan 8.190 nan 0.000 0.447 169 K N 0.299 120.681 120.400 -0.030 0.000 2.057 169 K HA -0.246 4.074 4.320 -0.000 0.000 0.206 169 K C 2.299 178.793 176.600 -0.177 0.000 1.050 169 K CA 1.951 58.190 56.287 -0.080 0.000 0.935 169 K CB -0.166 32.293 32.500 -0.069 0.000 0.715 169 K HN 0.412 nan 8.250 nan 0.000 0.439 170 K N -0.262 119.959 120.400 -0.299 0.000 2.026 170 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 170 K C 1.738 177.941 176.600 -0.661 0.000 1.048 170 K CA 1.969 57.930 56.287 -0.544 0.000 0.929 170 K CB -0.250 31.784 32.500 -0.777 0.000 0.713 170 K HN 0.286 nan 8.250 nan 0.000 0.439 171 W N 0.746 121.799 121.300 -0.411 0.000 2.518 171 W HA -0.043 4.616 4.660 -0.000 0.000 0.273 171 W C 2.444 178.828 176.519 -0.225 0.000 1.247 171 W CA 0.711 57.803 57.345 -0.422 0.000 1.288 171 W CB 0.045 29.113 29.460 -0.652 0.000 1.107 171 W HN 0.222 nan 8.180 nan 0.000 0.586 172 S N -0.701 115.000 115.700 0.002 0.000 2.446 172 S HA -0.115 4.355 4.470 -0.000 0.000 0.225 172 S C 1.700 176.295 174.600 -0.009 0.000 1.016 172 S CA 0.930 59.138 58.200 0.014 0.000 0.943 172 S CB -0.819 62.383 63.200 0.003 0.000 0.786 172 S HN 0.153 nan 8.310 nan 0.000 0.508 173 S N 0.904 116.566 115.700 -0.063 0.000 2.593 173 S HA 0.246 4.716 4.470 -0.000 0.000 0.217 173 S C 1.259 175.816 174.600 -0.072 0.000 0.966 173 S CA -0.478 57.682 58.200 -0.066 0.000 0.914 173 S CB -0.285 62.857 63.200 -0.097 0.000 0.776 173 S HN 0.477 nan 8.310 nan 0.000 0.523 174 R N 0.664 121.123 120.500 -0.068 0.000 2.552 174 R HA 0.336 4.676 4.340 -0.000 0.000 0.314 174 R C 1.052 177.372 176.300 0.033 0.000 1.041 174 R CA 0.294 56.366 56.100 -0.047 0.000 1.076 174 R CB 0.146 30.390 30.300 -0.094 0.000 1.290 174 R HN 0.509 nan 8.270 nan 0.000 0.563 175 G N 1.210 110.034 108.800 0.041 0.000 2.147 175 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 175 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 175 G C -0.480 174.480 174.900 0.100 0.000 1.005 175 G CA -0.272 44.870 45.100 0.070 0.000 0.713 175 G HN 0.341 nan 8.290 nan 0.000 0.515 176 N N -0.006 118.760 118.700 0.111 0.000 2.392 176 N HA 0.537 5.277 4.740 -0.000 0.000 0.283 176 N C 1.415 176.979 175.510 0.091 0.000 1.003 176 N CA -0.160 52.966 53.050 0.128 0.000 0.892 176 N CB 1.342 39.938 38.487 0.180 0.000 1.193 176 N HN 0.395 nan 8.380 nan 0.000 0.487 177 I N -1.753 118.862 120.570 0.076 0.000 3.956 177 I HA 0.513 4.683 4.170 -0.000 0.000 0.333 177 I C 0.416 176.530 176.117 -0.004 0.000 1.302 177 I CA -0.159 61.149 61.300 0.013 0.000 1.122 177 I CB 0.346 38.353 38.000 0.013 0.000 1.013 177 I HN 0.253 nan 8.210 nan 0.000 0.405 178 A N 0.693 123.542 122.820 0.047 0.000 2.586 178 A HA 0.749 5.069 4.320 -0.000 0.000 0.290 178 A C -1.474 176.152 177.584 0.070 0.000 1.086 178 A CA -0.452 51.613 52.037 0.048 0.000 0.665 178 A CB 2.021 21.044 19.000 0.038 0.000 1.279 178 A HN 0.107 nan 8.150 nan 0.000 0.423 179 V N 0.711 120.663 119.914 0.063 0.000 2.709 179 V HA 0.861 4.981 4.120 -0.000 0.000 0.308 179 V C -0.712 175.363 176.094 -0.032 0.000 1.062 179 V CA 0.178 62.496 62.300 0.029 0.000 0.901 179 V CB 1.636 33.566 31.823 0.178 0.000 1.003 179 V HN 1.485 nan 8.190 nan 0.000 0.425 180 E N 5.572 125.702 120.200 -0.116 0.000 2.296 180 E HA 0.577 4.927 4.350 -0.000 0.000 0.224 180 E C -0.329 176.169 176.600 -0.169 0.000 0.949 180 E CA -0.605 55.739 56.400 -0.092 0.000 0.879 180 E CB 1.351 31.017 29.700 -0.056 0.000 1.922 180 E HN 0.435 nan 8.360 nan 0.000 0.437 181 M N -0.886 118.641 119.600 -0.122 0.000 2.231 181 M HA 0.317 4.796 4.480 -0.000 0.000 0.347 181 M C 0.060 176.271 176.300 -0.147 0.000 0.901 181 M CA 0.219 55.435 55.300 -0.140 0.000 1.064 181 M CB 0.795 33.361 32.600 -0.055 0.000 1.861 181 M HN 0.434 nan 8.290 nan 0.000 0.638 182 E N -0.543 119.553 120.200 -0.174 0.000 2.541 182 E HA 0.137 4.487 4.350 -0.000 0.000 0.219 182 E C 1.501 177.894 176.600 -0.346 0.000 0.922 182 E CA 0.179 56.428 56.400 -0.251 0.000 1.095 182 E CB 0.114 29.615 29.700 -0.331 0.000 1.112 182 E HN 0.312 nan 8.360 nan 0.000 0.516 183 C N 1.123 120.195 119.300 -0.379 0.000 2.413 183 C HA -0.126 4.334 4.460 -0.000 0.000 0.276 183 C C 2.786 177.343 174.990 -0.722 0.000 1.236 183 C CA 1.320 59.916 59.018 -0.703 0.000 1.735 183 C CB -0.899 26.478 27.740 -0.604 0.000 2.031 183 C HN 0.583 nan 8.230 nan 0.000 0.474 184 A N 0.149 122.794 122.820 -0.293 0.000 1.883 184 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 184 A C 2.187 179.735 177.584 -0.061 0.000 1.186 184 A CA 2.720 54.723 52.037 -0.056 0.000 0.624 184 A CB -1.207 17.842 19.000 0.082 0.000 0.822 184 A HN 0.586 nan 8.150 nan 0.000 0.444 185 T N 0.008 114.455 114.554 -0.178 0.000 2.708 185 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 185 T C 1.856 176.390 174.700 -0.277 0.000 1.037 185 T CA 1.505 63.406 62.100 -0.331 0.000 1.146 185 T CB -0.459 68.201 68.868 -0.345 0.000 0.865 185 T HN 0.368 nan 8.240 nan 0.000 0.435 186 L N 0.793 121.833 121.223 -0.304 0.000 1.956 186 L HA -0.053 4.287 4.340 -0.000 0.000 0.216 186 L C 2.101 178.986 176.870 0.024 0.000 1.073 186 L CA 1.838 56.547 54.840 -0.219 0.000 0.762 186 L CB -1.042 40.808 42.059 -0.348 0.000 0.889 186 L HN 0.336 nan 8.230 nan 0.000 0.433 187 F N -0.636 119.310 119.950 -0.007 0.000 2.043 187 F HA -0.299 4.228 4.527 -0.000 0.000 0.297 187 F C 2.401 178.199 175.800 -0.004 0.000 1.121 187 F CA 1.404 59.420 58.000 0.027 0.000 1.199 187 F CB -1.079 37.950 39.000 0.049 0.000 0.968 187 F HN 0.129 nan 8.300 nan 0.000 0.478 188 T N 1.030 115.690 114.554 0.178 0.000 2.684 188 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 188 T C 2.051 176.684 174.700 -0.111 0.000 1.036 188 T CA 1.078 63.213 62.100 0.057 0.000 1.148 188 T CB -0.566 68.362 68.868 0.100 0.000 0.863 188 T HN 0.188 nan 8.240 nan 0.000 0.436 189 L N 0.705 121.795 121.223 -0.222 0.000 2.042 189 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 189 L C 2.777 179.401 176.870 -0.410 0.000 1.076 189 L CA 1.204 55.797 54.840 -0.412 0.000 0.749 189 L CB -0.428 41.417 42.059 -0.357 0.000 0.893 189 L HN 0.267 nan 8.230 nan 0.000 0.432 190 S N -0.524 115.129 115.700 -0.078 0.000 2.370 190 S HA -0.170 4.299 4.470 -0.000 0.000 0.226 190 S C 1.880 176.403 174.600 -0.127 0.000 1.033 190 S CA 1.078 59.301 58.200 0.039 0.000 1.011 190 S CB -0.095 63.313 63.200 0.347 0.000 0.852 190 S HN 0.310 nan 8.310 nan 0.000 0.457 191 K N 0.908 121.265 120.400 -0.072 0.000 2.097 191 K HA 0.053 4.373 4.320 -0.000 0.000 0.205 191 K C 2.032 178.546 176.600 -0.144 0.000 1.050 191 K CA 0.793 57.039 56.287 -0.068 0.000 0.938 191 K CB -0.690 31.804 32.500 -0.010 0.000 0.718 191 K HN 0.285 nan 8.250 nan 0.000 0.442 192 V N 1.554 121.336 119.914 -0.219 0.000 2.719 192 V HA -0.107 4.013 4.120 -0.000 0.000 0.252 192 V C 2.081 177.978 176.094 -0.329 0.000 1.065 192 V CA 1.304 63.466 62.300 -0.229 0.000 1.086 192 V CB -0.179 31.509 31.823 -0.225 0.000 0.700 192 V HN 0.180 nan 8.190 nan 0.000 0.467 193 K N -0.191 119.860 120.400 -0.582 0.000 2.284 193 K HA 0.231 4.551 4.320 -0.000 0.000 0.198 193 K C 1.527 177.774 176.600 -0.589 0.000 1.048 193 K CA 0.956 56.764 56.287 -0.798 0.000 0.987 193 K CB 0.439 31.834 32.500 -1.842 0.000 0.800 193 K HN 0.516 nan 8.250 nan 0.000 0.486 194 G N 1.178 109.725 108.800 -0.422 0.000 2.131 194 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.201 194 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.201 194 G C -0.454 174.477 174.900 0.053 0.000 1.000 194 G CA -0.408 44.608 45.100 -0.141 0.000 0.680 194 G HN 0.012 nan 8.290 nan 0.000 0.514 195 W N 0.605 121.958 121.300 0.089 0.000 2.375 195 W HA 0.646 5.306 4.660 -0.000 0.000 0.336 195 W C 0.590 177.185 176.519 0.126 0.000 1.160 195 W CA -1.228 56.206 57.345 0.148 0.000 1.266 195 W CB 0.629 30.270 29.460 0.301 0.000 1.195 195 W HN -0.040 nan 8.180 nan 0.000 0.599 196 K N 1.884 122.487 120.400 0.337 0.000 2.264 196 K HA 0.441 4.761 4.320 -0.000 0.000 0.277 196 K C -0.383 176.364 176.600 0.245 0.000 1.067 196 K CA -0.109 56.303 56.287 0.208 0.000 0.900 196 K CB 1.124 33.691 32.500 0.111 0.000 1.124 196 K HN 0.218 nan 8.250 nan 0.000 0.469 197 S N 1.108 116.961 115.700 0.254 0.000 2.568 197 S HA 0.846 5.316 4.470 -0.000 0.000 0.293 197 S C -1.131 173.603 174.600 0.224 0.000 1.089 197 S CA -0.833 57.547 58.200 0.301 0.000 0.945 197 S CB 2.029 65.485 63.200 0.427 0.000 1.077 197 S HN 0.709 nan 8.310 nan 0.000 0.485 198 A N 1.072 124.051 122.820 0.265 0.000 2.588 198 A HA 0.943 5.262 4.320 -0.000 0.000 0.290 198 A C -1.165 176.601 177.584 0.305 0.000 1.136 198 A CA -0.760 51.408 52.037 0.219 0.000 0.681 198 A CB 1.568 20.610 19.000 0.070 0.000 1.282 198 A HN 0.640 nan 8.150 nan 0.000 0.421 199 T N -0.208 114.502 114.554 0.260 0.000 3.012 199 T HA 0.576 4.926 4.350 -0.000 0.000 0.330 199 T C -1.555 173.231 174.700 0.142 0.000 1.321 199 T CA -0.357 61.880 62.100 0.228 0.000 1.067 199 T CB 1.582 70.605 68.868 0.258 0.000 1.235 199 T HN 1.055 nan 8.240 nan 0.000 0.479 200 V N 3.417 123.429 119.914 0.162 0.000 2.709 200 V HA 0.650 4.770 4.120 -0.000 0.000 0.308 200 V C -0.842 175.432 176.094 0.300 0.000 1.062 200 V CA -0.805 61.567 62.300 0.121 0.000 0.901 200 V CB 1.893 33.693 31.823 -0.039 0.000 1.003 200 V HN 0.711 nan 8.190 nan 0.000 0.425 201 L N 3.761 125.126 121.223 0.237 0.000 2.341 201 L HA 0.728 5.067 4.340 -0.000 0.000 0.267 201 L C -0.809 176.198 176.870 0.229 0.000 1.009 201 L CA -1.056 53.894 54.840 0.183 0.000 0.819 201 L CB 2.394 44.517 42.059 0.106 0.000 1.323 201 L HN 0.342 nan 8.230 nan 0.000 0.425 202 V N 2.359 122.328 119.914 0.092 0.000 2.398 202 V HA 0.244 4.364 4.120 -0.000 0.000 0.286 202 V C 0.090 176.167 176.094 -0.029 0.000 1.026 202 V CA -0.753 61.565 62.300 0.030 0.000 0.868 202 V CB 1.757 33.560 31.823 -0.034 0.000 0.982 202 V HN 0.399 nan 8.190 nan 0.000 0.443 203 V N 5.106 124.993 119.914 -0.045 0.000 2.421 203 V HA 0.100 4.220 4.120 -0.000 0.000 0.271 203 V C 1.262 177.328 176.094 -0.047 0.000 1.031 203 V CA 0.729 63.009 62.300 -0.033 0.000 1.032 203 V CB 0.862 32.669 31.823 -0.027 0.000 1.009 203 V HN 1.103 nan 8.190 nan 0.000 0.477 204 S N 1.626 117.307 115.700 -0.033 0.000 2.540 204 S HA 0.258 4.728 4.470 -0.000 0.000 0.218 204 S C 0.063 174.653 174.600 -0.017 0.000 0.977 204 S CA -0.219 57.964 58.200 -0.028 0.000 0.918 204 S CB 0.138 63.323 63.200 -0.024 0.000 0.806 204 S HN 0.755 nan 8.310 nan 0.000 0.496 205 D N 0.303 120.692 120.400 -0.018 0.000 2.720 205 D HA 0.305 4.945 4.640 -0.000 0.000 0.239 205 D C -2.183 174.102 176.300 -0.026 0.000 1.218 205 D CA -0.305 53.684 54.000 -0.017 0.000 0.748 205 D CB 1.290 42.085 40.800 -0.008 0.000 1.387 205 D HN 0.018 nan 8.370 nan 0.000 0.438 206 N N 3.189 121.872 118.700 -0.029 0.000 2.442 206 N HA 0.276 5.016 4.740 -0.000 0.000 0.274 206 N C 0.216 175.711 175.510 -0.025 0.000 1.002 206 N CA -0.323 52.703 53.050 -0.040 0.000 0.910 206 N CB 1.359 39.814 38.487 -0.054 0.000 1.244 206 N HN 0.461 nan 8.380 nan 0.000 0.492 207 L N 2.059 123.276 121.223 -0.010 0.000 2.599 207 L HA 0.180 4.520 4.340 -0.000 0.000 0.230 207 L C 1.728 178.607 176.870 0.015 0.000 1.141 207 L CA 0.325 55.172 54.840 0.011 0.000 0.877 207 L CB 0.007 42.100 42.059 0.058 0.000 1.009 207 L HN 0.512 nan 8.230 nan 0.000 0.447 208 A N -1.452 121.362 122.820 -0.010 0.000 2.055 208 A HA 0.164 4.484 4.320 -0.000 0.000 0.205 208 A C 1.350 178.925 177.584 -0.015 0.000 1.235 208 A CA 0.211 52.240 52.037 -0.013 0.000 0.822 208 A CB 0.393 19.369 19.000 -0.039 0.000 0.903 208 A HN -0.030 nan 8.150 nan 0.000 0.473 216 K N 0.546 120.949 120.400 0.005 0.000 2.209 216 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 216 K C 2.201 178.806 176.600 0.009 0.000 1.048 216 K CA 1.740 58.030 56.287 0.004 0.000 0.940 216 K CB 0.000 32.502 32.500 0.003 0.000 0.729 216 K HN 0.795 nan 8.250 nan 0.000 0.451 217 E N 1.261 121.467 120.200 0.011 0.000 2.158 217 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 217 E C 1.827 178.440 176.600 0.021 0.000 0.982 217 E CA 0.835 57.245 56.400 0.017 0.000 0.823 217 E CB -0.164 29.546 29.700 0.016 0.000 0.766 217 E HN 0.378 nan 8.360 nan 0.000 0.468 218 E N 1.606 121.816 120.200 0.016 0.000 2.033 218 E HA -0.224 4.126 4.350 -0.000 0.000 0.199 218 E C 2.387 178.996 176.600 0.016 0.000 1.011 218 E CA 1.533 57.942 56.400 0.016 0.000 0.815 218 E CB -0.148 29.557 29.700 0.008 0.000 0.755 218 E HN 0.324 nan 8.360 nan 0.000 0.451 219 L N 0.524 121.751 121.223 0.008 0.000 1.976 219 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 219 L C 2.744 179.632 176.870 0.029 0.000 1.071 219 L CA 1.626 56.469 54.840 0.005 0.000 0.746 219 L CB -0.685 41.370 42.059 -0.006 0.000 0.890 219 L HN 0.248 nan 8.230 nan 0.000 0.432 220 E N 0.302 120.518 120.200 0.028 0.000 2.082 220 E HA -0.374 3.976 4.350 -0.000 0.000 0.215 220 E C 2.173 178.812 176.600 0.066 0.000 1.048 220 E CA 2.235 58.659 56.400 0.040 0.000 0.869 220 E CB -0.214 29.503 29.700 0.028 0.000 0.773 220 E HN 0.304 nan 8.360 nan 0.000 0.466 221 K N 0.485 120.922 120.400 0.062 0.000 2.103 221 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 221 K C 2.363 179.040 176.600 0.129 0.000 1.048 221 K CA 1.569 57.904 56.287 0.079 0.000 0.930 221 K CB -0.176 32.363 32.500 0.064 0.000 0.716 221 K HN -0.019 nan 8.250 nan 0.000 0.444 222 S N -0.018 115.758 115.700 0.128 0.000 2.356 222 S HA -0.119 4.351 4.470 -0.000 0.000 0.223 222 S C 1.919 176.721 174.600 0.336 0.000 1.032 222 S CA 1.461 59.779 58.200 0.196 0.000 1.005 222 S CB -0.272 62.945 63.200 0.027 0.000 0.867 222 S HN 0.235 nan 8.310 nan 0.000 0.449 223 V N 2.789 122.841 119.914 0.230 0.000 2.233 223 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 223 V C 2.692 178.999 176.094 0.356 0.000 1.050 223 V CA 2.091 64.564 62.300 0.290 0.000 1.010 223 V CB -0.669 31.229 31.823 0.125 0.000 0.637 223 V HN 0.496 nan 8.190 nan 0.000 0.444 224 M N -0.249 119.473 119.600 0.203 0.000 2.082 224 M HA -0.209 4.271 4.480 -0.000 0.000 0.258 224 M C 2.080 178.435 176.300 0.093 0.000 1.069 224 M CA 1.916 57.295 55.300 0.132 0.000 1.102 224 M CB -1.461 31.188 32.600 0.081 0.000 1.336 224 M HN 0.411 nan 8.290 nan 0.000 0.404 225 D N -0.118 120.350 120.400 0.113 0.000 2.123 225 D HA -0.103 4.537 4.640 -0.000 0.000 0.196 225 D C 1.999 178.228 176.300 -0.117 0.000 0.992 225 D CA 1.716 55.731 54.000 0.025 0.000 0.833 225 D CB -0.575 40.282 40.800 0.095 0.000 0.954 225 D HN 0.469 nan 8.370 nan 0.000 0.455 226 G N 0.953 109.782 108.800 0.049 0.000 2.421 226 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 226 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 226 G C 1.759 176.376 174.900 -0.473 0.000 1.171 226 G CA 1.397 46.399 45.100 -0.165 0.000 0.775 226 G HN 0.399 nan 8.290 nan 0.000 0.543 227 A N 0.884 123.520 122.820 -0.305 0.000 1.908 227 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 227 A C 2.317 179.692 177.584 -0.349 0.000 1.181 227 A CA 2.068 53.875 52.037 -0.382 0.000 0.627 227 A CB -0.367 18.598 19.000 -0.059 0.000 0.818 227 A HN 0.413 nan 8.150 nan 0.000 0.445 228 K N -0.349 119.901 120.400 -0.251 0.000 2.057 228 K HA -0.045 4.275 4.320 -0.000 0.000 0.207 228 K C 2.321 178.746 176.600 -0.292 0.000 1.049 228 K CA 1.113 57.282 56.287 -0.197 0.000 0.931 228 K CB -0.350 32.104 32.500 -0.076 0.000 0.714 228 K HN 0.435 nan 8.250 nan 0.000 0.440 229 A N 1.152 123.684 122.820 -0.479 0.000 1.933 229 A HA -0.124 4.195 4.320 -0.000 0.000 0.218 229 A C 2.392 179.727 177.584 -0.416 0.000 1.175 229 A CA 1.438 53.087 52.037 -0.648 0.000 0.628 229 A CB -0.627 17.425 19.000 -1.580 0.000 0.814 229 A HN 0.072 nan 8.150 nan 0.000 0.444 230 V N 0.009 119.696 119.914 -0.378 0.000 2.307 230 V HA -0.226 3.893 4.120 -0.000 0.000 0.245 230 V C 2.533 178.475 176.094 -0.252 0.000 1.045 230 V CA 1.829 63.998 62.300 -0.219 0.000 1.024 230 V CB -0.783 30.853 31.823 -0.313 0.000 0.651 230 V HN 0.566 nan 8.190 nan 0.000 0.449 231 L N -0.143 120.837 121.223 -0.404 0.000 2.127 231 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 231 L C 2.391 179.051 176.870 -0.349 0.000 1.089 231 L CA 1.441 55.924 54.840 -0.595 0.000 0.757 231 L CB -0.751 40.496 42.059 -1.352 0.000 0.899 231 L HN 0.361 nan 8.230 nan 0.000 0.434 232 D N -0.459 119.849 120.400 -0.155 0.000 2.104 232 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 232 D C 2.167 178.460 176.300 -0.012 0.000 0.994 232 D CA 1.842 55.868 54.000 0.043 0.000 0.830 232 D CB -0.258 40.540 40.800 -0.003 0.000 0.959 232 D HN 0.251 nan 8.370 nan 0.000 0.452 233 T N 1.324 115.843 114.554 -0.058 0.000 2.720 233 T HA -0.091 4.259 4.350 -0.000 0.000 0.268 233 T C 2.194 176.870 174.700 -0.040 0.000 1.037 233 T CA 0.477 62.553 62.100 -0.040 0.000 1.144 233 T CB -0.321 68.529 68.868 -0.029 0.000 0.864 233 T HN 0.125 nan 8.240 nan 0.000 0.444 234 L N 1.191 122.373 121.223 -0.067 0.000 2.191 234 L HA -0.084 4.256 4.340 -0.000 0.000 0.212 234 L C 2.511 179.361 176.870 -0.033 0.000 1.103 234 L CA 1.477 56.278 54.840 -0.064 0.000 0.769 234 L CB -0.557 41.440 42.059 -0.102 0.000 0.908 234 L HN 0.464 nan 8.230 nan 0.000 0.438 235 T N -5.218 109.336 114.554 0.000 0.000 3.134 235 T HA 0.102 4.452 4.350 -0.000 0.000 0.260 235 T C 0.870 175.587 174.700 0.029 0.000 1.027 235 T CA -0.036 62.087 62.100 0.039 0.000 0.913 235 T CB 0.263 69.207 68.868 0.127 0.000 1.046 235 T HN 0.115 nan 8.240 nan 0.000 0.553 236 S N 0.000 115.706 115.700 0.010 0.000 2.498 236 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 236 S CA 0.000 58.201 58.200 0.002 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