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 3b4t_1_C DATA FIRST_RESID 2 DATA SEQUENCE KREDGRLDHE LRPVIITRGF TENPAGSVLI EFGHTKVLCT ASVTEGVPRW DATA SEQUENCE XXXXXLGWLT AEYAMLPSAT HSRSDRESVR GRLSGRTQEI SRLIGRSLRA DATA SEQUENCE cIDLAALGEN TIAIDCDVLQ ADGGTRTAAI TGAYVALADA VTYLSAAGKL DATA SEQUENCE SDPRPLScAI AAVSVGVVDG RIRVDLPYEE DSRAEVDMNV VATDTGTLVE DATA SEQUENCE IQGTGEGATF ARSTLDKLLD MALGACDTLF AAQRDALALP YPGVLP 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.595 176.600 -0.008 0.000 0.988 2 K CA 0.000 56.281 56.287 -0.009 0.000 0.838 2 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 3 R N 1.079 121.570 120.500 -0.014 0.000 2.543 3 R HA 0.187 4.526 4.340 -0.000 0.000 0.268 3 R C 0.843 177.142 176.300 -0.002 0.000 1.067 3 R CA -0.771 55.324 56.100 -0.008 0.000 1.142 3 R CB 0.503 30.794 30.300 -0.014 0.000 1.110 3 R HN 0.500 nan 8.270 nan 0.000 0.549 4 E N 0.901 121.105 120.200 0.006 0.000 2.396 4 E HA -0.209 4.141 4.350 -0.000 0.000 0.200 4 E C 0.602 177.213 176.600 0.018 0.000 1.023 4 E CA 1.261 57.669 56.400 0.013 0.000 0.857 4 E CB -0.031 29.682 29.700 0.021 0.000 0.775 4 E HN 0.562 nan 8.360 nan 0.000 0.525 5 D N -0.955 119.453 120.400 0.013 0.000 2.213 5 D HA -0.014 4.625 4.640 -0.000 0.000 0.205 5 D C 1.258 177.557 176.300 -0.001 0.000 0.961 5 D CA 1.437 55.445 54.000 0.013 0.000 0.853 5 D CB 0.283 41.084 40.800 0.002 0.000 0.967 5 D HN 0.254 nan 8.370 nan 0.000 0.496 6 G N -0.196 108.598 108.800 -0.011 0.000 2.179 6 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 6 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 6 G C 0.380 175.257 174.900 -0.037 0.000 0.990 6 G CA -0.114 44.975 45.100 -0.019 0.000 0.646 6 G HN 0.291 nan 8.290 nan 0.000 0.517 7 R N -0.323 120.148 120.500 -0.048 0.000 2.532 7 R HA 0.723 5.063 4.340 -0.000 0.000 0.272 7 R C 0.775 177.020 176.300 -0.093 0.000 1.032 7 R CA -0.644 55.407 56.100 -0.083 0.000 1.089 7 R CB 0.777 31.022 30.300 -0.092 0.000 1.098 7 R HN 0.214 nan 8.270 nan 0.000 0.526 8 L N 0.837 121.967 121.223 -0.155 0.000 2.454 8 L HA 0.090 4.429 4.340 -0.000 0.000 0.256 8 L C 0.940 177.710 176.870 -0.167 0.000 1.136 8 L CA -0.443 54.301 54.840 -0.160 0.000 0.804 8 L CB 0.670 42.584 42.059 -0.241 0.000 1.181 8 L HN 0.583 nan 8.230 nan 0.000 0.469 9 D N -0.783 119.579 120.400 -0.063 0.000 2.218 9 D HA -0.168 4.472 4.640 -0.000 0.000 0.204 9 D C 1.595 177.890 176.300 -0.008 0.000 0.976 9 D CA 1.363 55.354 54.000 -0.015 0.000 0.853 9 D CB -0.006 40.817 40.800 0.037 0.000 0.939 9 D HN 0.571 nan 8.370 nan 0.000 0.481 10 H N -0.780 118.272 119.070 -0.030 0.000 2.551 10 H HA 0.291 4.847 4.556 -0.000 0.000 0.271 10 H C -0.148 175.151 175.328 -0.048 0.000 0.984 10 H CA -0.117 55.908 56.048 -0.037 0.000 1.164 10 H CB 0.095 29.839 29.762 -0.031 0.000 1.437 10 H HN 0.038 nan 8.280 nan 0.000 0.550 11 E N 1.833 121.797 120.200 -0.393 0.000 2.259 11 E HA 0.307 4.657 4.350 -0.000 0.000 0.281 11 E C -0.311 176.184 176.600 -0.176 0.000 1.027 11 E CA -0.521 55.699 56.400 -0.300 0.000 0.838 11 E CB 2.087 31.594 29.700 -0.323 0.000 1.066 11 E HN 0.250 nan 8.360 nan 0.000 0.401 12 L N 3.105 124.229 121.223 -0.166 0.000 2.418 12 L HA 0.289 4.629 4.340 -0.000 0.000 0.265 12 L C 0.926 177.684 176.870 -0.186 0.000 1.143 12 L CA -0.365 54.356 54.840 -0.198 0.000 0.809 12 L CB 0.510 42.406 42.059 -0.271 0.000 1.124 12 L HN 0.382 nan 8.230 nan 0.000 0.456 13 R N 1.681 122.070 120.500 -0.185 0.000 2.774 13 R HA 0.145 4.485 4.340 -0.000 0.000 0.269 13 R C -2.209 173.986 176.300 -0.175 0.000 1.068 13 R CA -1.445 54.567 56.100 -0.147 0.000 1.180 13 R CB -0.266 29.977 30.300 -0.095 0.000 1.077 13 R HN 0.336 nan 8.270 nan 0.000 0.513 14 P HA -0.057 nan 4.420 nan 0.000 0.261 14 P C -0.935 176.300 177.300 -0.108 0.000 1.183 14 P CA 0.331 63.363 63.100 -0.112 0.000 0.761 14 P CB 0.427 32.072 31.700 -0.092 0.000 0.785 15 V N 6.193 126.038 119.914 -0.115 0.000 2.394 15 V HA 0.375 4.495 4.120 -0.000 0.000 0.282 15 V C 0.468 176.560 176.094 -0.004 0.000 1.031 15 V CA -0.268 61.987 62.300 -0.076 0.000 0.881 15 V CB 1.018 32.745 31.823 -0.161 0.000 0.982 15 V HN 0.380 nan 8.190 nan 0.000 0.451 16 I N 6.063 126.661 120.570 0.047 0.000 2.466 16 I HA 0.518 4.688 4.170 -0.000 0.000 0.289 16 I C -0.748 175.399 176.117 0.049 0.000 1.026 16 I CA -0.355 60.966 61.300 0.035 0.000 1.078 16 I CB 2.023 40.034 38.000 0.018 0.000 1.249 16 I HN 0.416 nan 8.210 nan 0.000 0.429 17 I N 5.282 125.877 120.570 0.043 0.000 2.389 17 I HA 0.335 4.505 4.170 -0.000 0.000 0.288 17 I C -0.502 175.634 176.117 0.032 0.000 0.999 17 I CA -0.275 61.048 61.300 0.040 0.000 1.129 17 I CB 2.027 40.061 38.000 0.056 0.000 1.288 17 I HN 0.477 nan 8.210 nan 0.000 0.444 18 T N 6.054 120.623 114.554 0.025 0.000 2.864 18 T HA 0.412 4.762 4.350 -0.000 0.000 0.310 18 T C 0.044 174.778 174.700 0.057 0.000 1.040 18 T CA -0.651 61.480 62.100 0.053 0.000 0.977 18 T CB 0.594 69.523 68.868 0.102 0.000 0.976 18 T HN 0.440 nan 8.240 nan 0.000 0.459 19 R N 1.114 121.631 120.500 0.028 0.000 2.615 19 R HA 0.509 4.848 4.340 -0.000 0.000 0.270 19 R C 1.288 177.579 176.300 -0.015 0.000 1.081 19 R CA 0.138 56.233 56.100 -0.008 0.000 1.154 19 R CB 0.357 30.628 30.300 -0.049 0.000 1.063 19 R HN 0.885 nan 8.270 nan 0.000 0.519 20 G N 1.683 110.449 108.800 -0.057 0.000 2.305 20 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.287 20 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.287 20 G C 0.294 175.198 174.900 0.007 0.000 1.036 20 G CA 0.459 45.513 45.100 -0.076 0.000 0.887 20 G HN 0.674 nan 8.290 nan 0.000 0.505 21 F N 1.380 121.289 119.950 -0.068 0.000 2.102 21 F HA 0.089 4.616 4.527 -0.000 0.000 0.298 21 F C 1.978 177.752 175.800 -0.044 0.000 1.105 21 F CA 2.290 60.261 58.000 -0.048 0.000 1.239 21 F CB 0.011 38.986 39.000 -0.041 0.000 0.991 21 F HN 0.453 nan 8.300 nan 0.000 0.474 22 T N -2.772 111.814 114.554 0.053 0.000 2.950 22 T HA 0.401 4.751 4.350 -0.000 0.000 0.288 22 T C 0.380 175.061 174.700 -0.032 0.000 1.035 22 T CA -0.582 61.497 62.100 -0.035 0.000 1.028 22 T CB 1.943 70.830 68.868 0.032 0.000 1.109 22 T HN 0.185 nan 8.240 nan 0.000 0.514 23 E N -0.107 120.071 120.200 -0.037 0.000 2.340 23 E HA 0.116 4.466 4.350 -0.000 0.000 0.198 23 E C 1.740 178.343 176.600 0.005 0.000 0.961 23 E CA -0.088 56.302 56.400 -0.017 0.000 0.905 23 E CB 0.109 29.798 29.700 -0.018 0.000 0.884 23 E HN 0.462 nan 8.360 nan 0.000 0.491 24 N N 0.901 119.597 118.700 -0.006 0.000 2.084 24 N HA -0.023 4.717 4.740 -0.000 0.000 0.190 24 N C -1.702 173.787 175.510 -0.035 0.000 1.030 24 N CA 0.833 53.877 53.050 -0.011 0.000 0.849 24 N CB -1.220 37.259 38.487 -0.013 0.000 1.012 24 N HN 0.162 nan 8.380 nan 0.000 0.423 25 P HA 0.219 nan 4.420 nan 0.000 0.279 25 P C 0.189 177.437 177.300 -0.087 0.000 1.239 25 P CA -0.138 62.920 63.100 -0.069 0.000 0.789 25 P CB 0.904 32.580 31.700 -0.041 0.000 0.933 26 A N 2.732 125.437 122.820 -0.193 0.000 1.948 26 A HA 0.078 4.398 4.320 -0.000 0.000 0.220 26 A C 1.215 178.823 177.584 0.040 0.000 1.177 26 A CA 1.789 53.696 52.037 -0.215 0.000 0.636 26 A CB -1.182 17.563 19.000 -0.425 0.000 0.815 26 A HN 0.653 nan 8.150 nan 0.000 0.449 27 G N -1.702 107.091 108.800 -0.013 0.000 2.566 27 G HA2 0.489 4.449 3.960 -0.000 0.000 0.311 27 G HA3 0.489 4.449 3.960 -0.000 0.000 0.311 27 G C -0.870 174.018 174.900 -0.019 0.000 1.322 27 G CA 0.389 45.489 45.100 0.000 0.000 0.969 27 G HN 0.555 nan 8.290 nan 0.000 0.490 28 S N 1.010 116.699 115.700 -0.018 0.000 2.680 28 S HA 0.500 4.969 4.470 -0.000 0.000 0.262 28 S C -1.146 173.471 174.600 0.028 0.000 1.138 28 S CA -0.458 57.749 58.200 0.011 0.000 1.072 28 S CB 0.911 64.132 63.200 0.035 0.000 1.097 28 S HN 0.679 nan 8.310 nan 0.000 0.468 29 V N 5.324 125.240 119.914 0.003 0.000 2.483 29 V HA 0.557 4.677 4.120 -0.000 0.000 0.297 29 V C -0.482 175.563 176.094 -0.081 0.000 1.027 29 V CA -0.815 61.478 62.300 -0.012 0.000 0.855 29 V CB 1.572 33.385 31.823 -0.016 0.000 0.995 29 V HN 0.794 nan 8.190 nan 0.000 0.424 30 L N 6.490 127.628 121.223 -0.141 0.000 2.260 30 L HA 0.606 4.946 4.340 -0.000 0.000 0.289 30 L C -0.485 176.291 176.870 -0.157 0.000 1.057 30 L CA 0.406 55.066 54.840 -0.300 0.000 0.811 30 L CB 0.705 42.370 42.059 -0.658 0.000 1.184 30 L HN 0.669 nan 8.230 nan 0.000 0.429 31 I N 4.354 124.841 120.570 -0.138 0.000 2.530 31 I HA 0.465 4.635 4.170 -0.000 0.000 0.297 31 I C -0.955 175.124 176.117 -0.063 0.000 1.011 31 I CA -0.411 60.851 61.300 -0.064 0.000 1.107 31 I CB 1.533 39.498 38.000 -0.058 0.000 1.285 31 I HN 0.688 nan 8.210 nan 0.000 0.436 32 E N 6.897 127.128 120.200 0.052 0.000 2.241 32 E HA 0.318 4.667 4.350 -0.000 0.000 0.263 32 E C -1.645 175.155 176.600 0.335 0.000 0.882 32 E CA -0.550 55.903 56.400 0.089 0.000 0.769 32 E CB 1.862 31.580 29.700 0.030 0.000 1.185 32 E HN 0.301 nan 8.360 nan 0.000 0.415 33 F N 2.529 122.449 119.950 -0.051 0.000 2.309 33 F HA 0.359 4.886 4.527 -0.001 0.000 0.366 33 F C 1.272 177.035 175.800 -0.061 0.000 1.104 33 F CA -0.407 57.562 58.000 -0.052 0.000 1.179 33 F CB 0.414 39.391 39.000 -0.038 0.000 1.437 33 F HN 0.819 nan 8.300 nan 0.000 0.528 34 G N 3.051 111.875 108.800 0.039 0.000 2.629 34 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.313 34 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.313 34 G C 1.185 176.006 174.900 -0.132 0.000 1.217 34 G CA 0.385 45.417 45.100 -0.114 0.000 0.994 34 G HN 0.570 nan 8.290 nan 0.000 0.549 35 H N 1.333 120.434 119.070 0.053 0.000 2.548 35 H HA 0.142 4.697 4.556 -0.001 0.000 0.268 35 H C 1.276 176.614 175.328 0.016 0.000 0.975 35 H CA 1.310 57.377 56.048 0.032 0.000 1.195 35 H CB -0.306 29.477 29.762 0.034 0.000 1.397 35 H HN 0.332 nan 8.280 nan 0.000 0.572 36 T N 2.888 117.515 114.554 0.121 0.000 2.799 36 T HA 0.177 4.527 4.350 -0.000 0.000 0.296 36 T C 0.429 175.126 174.700 -0.004 0.000 0.947 36 T CA 0.079 62.208 62.100 0.048 0.000 1.141 36 T CB 0.638 69.532 68.868 0.043 0.000 0.891 36 T HN 0.178 nan 8.240 nan 0.000 0.533 37 K N 2.640 123.012 120.400 -0.046 0.000 2.345 37 K HA 0.676 4.996 4.320 -0.000 0.000 0.255 37 K C -1.288 175.232 176.600 -0.134 0.000 0.934 37 K CA -0.849 55.383 56.287 -0.092 0.000 0.801 37 K CB 2.290 34.737 32.500 -0.088 0.000 1.137 37 K HN 0.271 nan 8.250 nan 0.000 0.424 38 V N 3.327 123.140 119.914 -0.168 0.000 2.623 38 V HA 0.268 4.388 4.120 -0.000 0.000 0.304 38 V C -1.090 174.889 176.094 -0.191 0.000 1.054 38 V CA -1.011 61.185 62.300 -0.172 0.000 0.882 38 V CB 1.787 33.514 31.823 -0.159 0.000 1.002 38 V HN 0.583 nan 8.190 nan 0.000 0.424 39 L N 5.436 126.545 121.223 -0.189 0.000 2.260 39 L HA 0.581 4.921 4.340 -0.000 0.000 0.289 39 L C -0.347 176.456 176.870 -0.113 0.000 1.057 39 L CA 0.307 55.039 54.840 -0.181 0.000 0.811 39 L CB 0.421 42.380 42.059 -0.166 0.000 1.184 39 L HN 0.820 nan 8.230 nan 0.000 0.429 40 C N 3.816 123.061 119.300 -0.090 0.000 2.271 40 C HA 0.731 5.191 4.460 -0.000 0.000 0.323 40 C C 0.489 175.456 174.990 -0.039 0.000 1.245 40 C CA -0.602 58.381 59.018 -0.058 0.000 1.548 40 C CB 0.179 27.889 27.740 -0.050 0.000 2.214 40 C HN 0.887 nan 8.230 nan 0.000 0.477 41 T N 0.070 114.603 114.554 -0.034 0.000 2.912 41 T HA 0.832 5.182 4.350 -0.000 0.000 0.288 41 T C -0.535 174.143 174.700 -0.037 0.000 1.030 41 T CA -0.503 61.581 62.100 -0.028 0.000 1.020 41 T CB 1.903 70.759 68.868 -0.021 0.000 1.056 41 T HN 0.919 nan 8.240 nan 0.000 0.480 42 A N 1.936 124.729 122.820 -0.044 0.000 2.363 42 A HA 0.668 4.988 4.320 -0.000 0.000 0.296 42 A C -0.099 177.441 177.584 -0.073 0.000 1.237 42 A CA -0.800 51.203 52.037 -0.056 0.000 0.773 42 A CB 0.829 19.794 19.000 -0.058 0.000 1.153 42 A HN 0.768 nan 8.150 nan 0.000 0.473 43 S N 1.248 116.906 115.700 -0.070 0.000 2.442 43 S HA 0.474 4.944 4.470 -0.000 0.000 0.297 43 S C 0.018 174.567 174.600 -0.086 0.000 1.131 43 S CA -0.485 57.664 58.200 -0.084 0.000 1.092 43 S CB 1.385 64.551 63.200 -0.057 0.000 0.998 43 S HN 0.550 nan 8.310 nan 0.000 0.478 44 V N 3.994 123.833 119.914 -0.125 0.000 2.498 44 V HA 0.437 4.557 4.120 -0.000 0.000 0.279 44 V C 0.325 176.386 176.094 -0.055 0.000 1.048 44 V CA -0.060 62.183 62.300 -0.095 0.000 0.967 44 V CB 1.419 33.163 31.823 -0.130 0.000 0.988 44 V HN 0.911 nan 8.190 nan 0.000 0.473 45 T N 4.409 118.950 114.554 -0.021 0.000 2.876 45 T HA 0.364 4.714 4.350 -0.000 0.000 0.289 45 T C -0.515 174.192 174.700 0.012 0.000 1.014 45 T CA -0.511 61.589 62.100 -0.000 0.000 0.986 45 T CB 1.874 70.750 68.868 0.013 0.000 1.021 45 T HN 0.773 nan 8.240 nan 0.000 0.458 46 E N 1.101 121.312 120.200 0.018 0.000 2.283 46 E HA 0.534 4.884 4.350 -0.000 0.000 0.278 46 E C 0.619 177.234 176.600 0.025 0.000 1.027 46 E CA 0.332 56.744 56.400 0.021 0.000 0.843 46 E CB 0.561 30.275 29.700 0.024 0.000 1.062 46 E HN 0.961 nan 8.360 nan 0.000 0.401 47 G N 1.007 109.820 108.800 0.022 0.000 2.548 47 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.208 47 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.208 47 G C -1.145 173.775 174.900 0.034 0.000 1.308 47 G CA -0.502 44.616 45.100 0.030 0.000 0.924 47 G HN 0.713 nan 8.290 nan 0.000 0.540 48 V N 0.234 120.181 119.914 0.055 0.000 3.048 48 V HA 0.534 4.653 4.120 -0.000 0.000 0.303 48 V C -1.040 175.107 176.094 0.089 0.000 1.214 48 V CA -0.190 62.154 62.300 0.073 0.000 0.984 48 V CB 1.622 33.473 31.823 0.046 0.000 1.054 48 V HN 0.813 nan 8.190 nan 0.000 0.430 49 P HA 0.019 nan 4.420 nan 0.000 0.210 49 P C 1.050 178.371 177.300 0.035 0.000 1.189 49 P CA 1.473 64.603 63.100 0.050 0.000 0.920 49 P CB 0.221 31.929 31.700 0.014 0.000 0.782 50 R N -4.534 115.978 120.500 0.020 0.000 2.568 50 R HA 0.093 4.432 4.340 -0.000 0.000 0.254 50 R C 0.932 177.239 176.300 0.012 0.000 0.925 50 R CA -0.423 55.676 56.100 -0.002 0.000 1.025 50 R CB -0.105 30.164 30.300 -0.053 0.000 1.428 50 R HN 0.239 nan 8.270 nan 0.000 0.573 58 G N -0.079 108.480 108.800 -0.401 0.000 2.563 58 G HA2 0.477 4.437 3.960 -0.000 0.000 0.283 58 G HA3 0.477 4.437 3.960 -0.000 0.000 0.283 58 G C -1.675 173.160 174.900 -0.109 0.000 1.309 58 G CA -0.292 44.654 45.100 -0.256 0.000 1.022 58 G HN 0.642 nan 8.290 nan 0.000 0.501 59 W N -0.517 120.640 121.300 -0.238 0.000 3.031 59 W HA 0.634 5.294 4.660 -0.000 0.000 0.337 59 W C -1.972 174.501 176.519 -0.077 0.000 1.187 59 W CA -0.864 56.392 57.345 -0.150 0.000 1.166 59 W CB 1.952 31.353 29.460 -0.099 0.000 1.437 59 W HN 0.496 nan 8.180 nan 0.000 0.551 60 L N 4.266 124.945 121.223 -0.906 0.000 2.438 60 L HA 0.532 4.872 4.340 -0.000 0.000 0.270 60 L C -0.386 175.966 176.870 -0.864 0.000 0.972 60 L CA -0.126 54.315 54.840 -0.665 0.000 0.831 60 L CB 2.102 43.893 42.059 -0.447 0.000 1.273 60 L HN 0.434 nan 8.230 nan 0.000 0.405 61 T N 1.733 116.052 114.554 -0.392 0.000 2.918 61 T HA 0.923 5.273 4.350 -0.000 0.000 0.286 61 T C -0.428 174.204 174.700 -0.114 0.000 1.026 61 T CA -0.529 61.455 62.100 -0.193 0.000 1.031 61 T CB 2.009 70.889 68.868 0.019 0.000 1.046 61 T HN 0.813 nan 8.240 nan 0.000 0.479 62 A N 1.475 124.261 122.820 -0.057 0.000 2.422 62 A HA 0.762 5.082 4.320 -0.000 0.000 0.302 62 A C -0.814 176.783 177.584 0.021 0.000 1.041 62 A CA -0.869 51.154 52.037 -0.024 0.000 0.708 62 A CB 1.346 20.326 19.000 -0.033 0.000 1.257 62 A HN 0.875 nan 8.150 nan 0.000 0.414 63 E N 0.417 120.638 120.200 0.035 0.000 2.275 63 E HA 0.415 4.765 4.350 -0.000 0.000 0.270 63 E C -1.998 174.661 176.600 0.099 0.000 0.882 63 E CA -0.449 55.989 56.400 0.063 0.000 0.758 63 E CB 2.581 32.304 29.700 0.038 0.000 1.195 63 E HN 0.654 nan 8.360 nan 0.000 0.419 64 Y N 1.892 122.179 120.300 -0.022 0.000 2.429 64 Y HA 0.746 5.296 4.550 -0.000 0.000 0.342 64 Y C -1.334 174.551 175.900 -0.025 0.000 1.004 64 Y CA -0.547 57.535 58.100 -0.030 0.000 1.075 64 Y CB 1.510 39.950 38.460 -0.033 0.000 1.214 64 Y HN 0.627 nan 8.280 nan 0.000 0.455 65 A N 6.133 128.575 122.820 -0.630 0.000 2.612 65 A HA 0.707 5.026 4.320 -0.000 0.000 0.293 65 A C -1.795 175.440 177.584 -0.582 0.000 1.075 65 A CA -1.063 50.707 52.037 -0.445 0.000 0.680 65 A CB 1.469 20.355 19.000 -0.189 0.000 1.279 65 A HN 0.755 nan 8.150 nan 0.000 0.411 66 M N 2.375 121.771 119.600 -0.339 0.000 2.311 66 M HA 0.420 4.899 4.480 -0.000 0.000 0.325 66 M C -0.712 175.500 176.300 -0.146 0.000 1.061 66 M CA -0.409 54.740 55.300 -0.250 0.000 0.957 66 M CB 1.519 34.024 32.600 -0.158 0.000 1.646 66 M HN 0.579 nan 8.290 nan 0.000 0.434 67 L N 3.849 124.994 121.223 -0.130 0.000 2.485 67 L HA 0.038 4.378 4.340 -0.000 0.000 0.275 67 L C -1.345 175.483 176.870 -0.070 0.000 1.207 67 L CA -1.273 53.515 54.840 -0.087 0.000 0.855 67 L CB 0.100 42.113 42.059 -0.077 0.000 1.114 67 L HN 0.434 nan 8.230 nan 0.000 0.485 68 P HA -0.195 nan 4.420 nan 0.000 0.217 68 P C 1.313 178.588 177.300 -0.042 0.000 1.151 68 P CA 1.404 64.481 63.100 -0.039 0.000 0.849 68 P CB 0.168 31.851 31.700 -0.029 0.000 0.787 69 S N -1.989 113.684 115.700 -0.045 0.000 2.575 69 S HA 0.284 4.754 4.470 -0.000 0.000 0.215 69 S C 1.785 176.347 174.600 -0.063 0.000 0.966 69 S CA 0.302 58.475 58.200 -0.045 0.000 0.911 69 S CB -0.789 62.390 63.200 -0.035 0.000 0.780 69 S HN 0.073 nan 8.310 nan 0.000 0.514 70 A N 2.109 124.883 122.820 -0.076 0.000 1.969 70 A HA 0.114 4.434 4.320 -0.000 0.000 0.218 70 A C 1.624 179.126 177.584 -0.137 0.000 1.169 70 A CA 1.321 53.299 52.037 -0.097 0.000 0.635 70 A CB -1.232 17.707 19.000 -0.102 0.000 0.810 70 A HN 0.717 nan 8.150 nan 0.000 0.445 71 T N -4.080 110.395 114.554 -0.132 0.000 2.874 71 T HA 0.418 4.768 4.350 -0.000 0.000 0.281 71 T C 0.751 175.335 174.700 -0.194 0.000 0.994 71 T CA 0.188 62.167 62.100 -0.201 0.000 1.015 71 T CB 0.484 69.284 68.868 -0.113 0.000 1.028 71 T HN 0.430 nan 8.240 nan 0.000 0.523 72 H N 0.342 119.318 119.070 -0.157 0.000 2.290 72 H HA 0.037 4.592 4.556 -0.001 0.000 0.298 72 H C 0.814 176.077 175.328 -0.108 0.000 1.087 72 H CA 1.410 57.356 56.048 -0.169 0.000 1.291 72 H CB 0.066 29.666 29.762 -0.270 0.000 1.369 72 H HN 0.426 nan 8.280 nan 0.000 0.492 73 S N 0.748 116.468 115.700 0.035 0.000 2.457 73 S HA 0.184 4.654 4.470 -0.000 0.000 0.289 73 S C -0.028 174.568 174.600 -0.007 0.000 1.163 73 S CA -0.825 57.381 58.200 0.010 0.000 1.078 73 S CB 1.778 64.986 63.200 0.015 0.000 0.987 73 S HN 0.282 nan 8.310 nan 0.000 0.482 74 R N 2.451 122.945 120.500 -0.011 0.000 2.537 74 R HA 0.038 4.378 4.340 -0.000 0.000 0.281 74 R C 0.105 176.399 176.300 -0.011 0.000 0.988 74 R CA 0.243 56.333 56.100 -0.016 0.000 1.077 74 R CB 0.146 30.438 30.300 -0.014 0.000 0.932 74 R HN 0.763 nan 8.270 nan 0.000 0.409 75 S N 2.794 118.486 115.700 -0.014 0.000 2.638 75 S HA 0.269 4.739 4.470 -0.000 0.000 0.298 75 S C -0.748 173.847 174.600 -0.008 0.000 1.111 75 S CA -1.176 57.020 58.200 -0.006 0.000 1.027 75 S CB 1.780 64.977 63.200 -0.004 0.000 1.064 75 S HN 0.546 nan 8.310 nan 0.000 0.525 76 D N 1.288 121.687 120.400 -0.002 0.000 2.424 76 D HA 0.135 4.775 4.640 -0.000 0.000 0.244 76 D C 0.260 176.557 176.300 -0.005 0.000 1.134 76 D CA 0.147 54.146 54.000 -0.002 0.000 0.881 76 D CB 0.420 41.222 40.800 0.002 0.000 1.191 76 D HN 0.467 nan 8.370 nan 0.000 0.445 77 R N 1.760 122.255 120.500 -0.008 0.000 2.449 77 R HA -0.028 4.312 4.340 -0.000 0.000 0.296 77 R C 1.070 177.366 176.300 -0.005 0.000 1.047 77 R CA 0.108 56.201 56.100 -0.011 0.000 1.018 77 R CB 0.424 30.716 30.300 -0.012 0.000 0.962 77 R HN 0.456 nan 8.270 nan 0.000 0.428 78 E N 1.038 121.235 120.200 -0.005 0.000 2.110 78 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 78 E C 1.761 178.363 176.600 0.003 0.000 0.988 78 E CA 1.856 58.258 56.400 0.002 0.000 0.804 78 E CB 0.127 29.831 29.700 0.006 0.000 0.745 78 E HN 0.760 nan 8.360 nan 0.000 0.458 79 S N 0.162 115.862 115.700 -0.001 0.000 2.399 79 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 79 S C 2.099 176.699 174.600 0.001 0.000 1.022 79 S CA 0.973 59.173 58.200 0.000 0.000 0.983 79 S CB -0.263 62.936 63.200 -0.003 0.000 0.803 79 S HN 0.050 nan 8.310 nan 0.000 0.480 80 V N 1.671 121.585 119.914 -0.000 0.000 2.535 80 V HA 0.050 4.170 4.120 -0.000 0.000 0.246 80 V C 2.885 178.980 176.094 0.002 0.000 1.045 80 V CA 1.318 63.618 62.300 0.000 0.000 1.058 80 V CB -0.698 31.124 31.823 -0.002 0.000 0.689 80 V HN 0.407 nan 8.190 nan 0.000 0.461 81 R N 0.156 120.658 120.500 0.004 0.000 2.091 81 R HA -0.084 4.256 4.340 -0.000 0.000 0.238 81 R C 1.798 178.102 176.300 0.007 0.000 1.136 81 R CA 1.378 57.481 56.100 0.006 0.000 0.959 81 R CB -0.355 29.950 30.300 0.008 0.000 0.856 81 R HN 0.632 nan 8.270 nan 0.000 0.437 82 G N 0.472 109.276 108.800 0.007 0.000 2.163 82 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.213 82 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.213 82 G C -0.286 174.621 174.900 0.011 0.000 0.991 82 G CA 0.086 45.191 45.100 0.008 0.000 0.653 82 G HN 0.480 nan 8.290 nan 0.000 0.518 83 R N -1.137 119.370 120.500 0.012 0.000 2.687 83 R HA 0.665 5.004 4.340 -0.000 0.000 0.265 83 R C -0.636 175.675 176.300 0.019 0.000 1.048 83 R CA -1.268 54.841 56.100 0.015 0.000 0.884 83 R CB 0.716 31.026 30.300 0.016 0.000 1.258 83 R HN 0.133 nan 8.270 nan 0.000 0.469 84 L N 1.878 123.114 121.223 0.023 0.000 2.439 84 L HA 0.290 4.630 4.340 -0.000 0.000 0.269 84 L C 0.731 177.620 176.870 0.031 0.000 1.179 84 L CA -0.388 54.470 54.840 0.030 0.000 0.828 84 L CB 1.251 43.331 42.059 0.035 0.000 1.106 84 L HN 0.873 nan 8.230 nan 0.000 0.467 85 S N 0.814 116.536 115.700 0.038 0.000 2.601 85 S HA 0.263 4.733 4.470 -0.000 0.000 0.271 85 S C 1.166 175.789 174.600 0.039 0.000 1.305 85 S CA -0.293 57.929 58.200 0.037 0.000 1.022 85 S CB 1.570 64.795 63.200 0.043 0.000 0.940 85 S HN 0.779 nan 8.310 nan 0.000 0.525 86 G N 1.667 110.485 108.800 0.030 0.000 2.442 86 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 86 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 86 G C 1.425 176.338 174.900 0.021 0.000 1.141 86 G CA 0.837 45.952 45.100 0.024 0.000 0.763 86 G HN 0.853 nan 8.290 nan 0.000 0.554 87 R N -0.108 120.407 120.500 0.025 0.000 2.091 87 R HA -0.104 4.236 4.340 -0.000 0.000 0.238 87 R C 2.479 178.789 176.300 0.017 0.000 1.136 87 R CA 2.018 58.127 56.100 0.014 0.000 0.959 87 R CB -0.748 29.572 30.300 0.033 0.000 0.856 87 R HN 0.309 nan 8.270 nan 0.000 0.437 88 T N 1.248 115.848 114.554 0.077 0.000 2.708 88 T HA -0.143 4.206 4.350 -0.000 0.000 0.266 88 T C 1.824 176.575 174.700 0.085 0.000 1.037 88 T CA 1.540 63.728 62.100 0.146 0.000 1.146 88 T CB -0.131 68.824 68.868 0.145 0.000 0.865 88 T HN 0.418 nan 8.240 nan 0.000 0.435 89 Q N 0.474 120.305 119.800 0.052 0.000 2.119 89 Q HA -0.127 4.213 4.340 -0.000 0.000 0.201 89 Q C 2.405 178.412 176.000 0.012 0.000 0.972 89 Q CA 1.187 57.014 55.803 0.039 0.000 0.847 89 Q CB -0.208 28.552 28.738 0.036 0.000 0.903 89 Q HN 0.686 nan 8.270 nan 0.000 0.433 90 E N 1.245 121.441 120.200 -0.007 0.000 2.038 90 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 90 E C 1.950 178.507 176.600 -0.072 0.000 1.000 90 E CA 1.152 57.533 56.400 -0.031 0.000 0.803 90 E CB -0.125 29.554 29.700 -0.035 0.000 0.750 90 E HN 0.330 nan 8.360 nan 0.000 0.448 91 I N 0.760 121.246 120.570 -0.141 0.000 2.315 91 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 91 I C 2.565 178.588 176.117 -0.156 0.000 1.117 91 I CA 0.834 61.974 61.300 -0.267 0.000 1.404 91 I CB -0.216 37.367 38.000 -0.695 0.000 1.071 91 I HN 0.106 nan 8.210 nan 0.000 0.419 92 S N 0.660 116.333 115.700 -0.045 0.000 2.370 92 S HA -0.191 4.279 4.470 -0.000 0.000 0.226 92 S C 2.081 176.685 174.600 0.006 0.000 1.033 92 S CA 1.416 59.634 58.200 0.029 0.000 1.011 92 S CB -0.276 62.967 63.200 0.071 0.000 0.852 92 S HN 0.393 nan 8.310 nan 0.000 0.457 93 R N 0.366 120.867 120.500 0.002 0.000 2.090 93 R HA 0.042 4.382 4.340 -0.000 0.000 0.228 93 R C 2.346 178.642 176.300 -0.007 0.000 1.110 93 R CA 0.915 57.021 56.100 0.011 0.000 0.973 93 R CB -0.525 29.789 30.300 0.023 0.000 0.869 93 R HN 0.278 nan 8.270 nan 0.000 0.440 94 L N 1.303 122.508 121.223 -0.030 0.000 2.042 94 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 94 L C 1.872 178.721 176.870 -0.036 0.000 1.076 94 L CA 1.730 56.547 54.840 -0.037 0.000 0.749 94 L CB -0.278 41.743 42.059 -0.064 0.000 0.893 94 L HN 0.138 nan 8.230 nan 0.000 0.432 95 I N -0.526 120.019 120.570 -0.042 0.000 2.226 95 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 95 I C 2.501 178.597 176.117 -0.035 0.000 1.100 95 I CA 1.211 62.492 61.300 -0.031 0.000 1.374 95 I CB -1.195 36.796 38.000 -0.015 0.000 1.057 95 I HN 0.435 nan 8.210 nan 0.000 0.413 96 G N 0.802 109.576 108.800 -0.044 0.000 2.421 96 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.216 96 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.216 96 G C 1.822 176.670 174.900 -0.087 0.000 1.171 96 G CA 0.401 45.450 45.100 -0.086 0.000 0.775 96 G HN 0.275 nan 8.290 nan 0.000 0.543 97 R N 0.368 120.845 120.500 -0.038 0.000 2.081 97 R HA -0.039 4.301 4.340 -0.000 0.000 0.235 97 R C 3.012 179.302 176.300 -0.016 0.000 1.131 97 R CA 1.456 57.546 56.100 -0.017 0.000 0.960 97 R CB -0.403 29.902 30.300 0.008 0.000 0.856 97 R HN 0.317 nan 8.270 nan 0.000 0.436 98 S N 1.186 116.878 115.700 -0.013 0.000 2.356 98 S HA -0.076 4.393 4.470 -0.000 0.000 0.223 98 S C 1.987 176.595 174.600 0.012 0.000 1.032 98 S CA 1.064 59.265 58.200 0.002 0.000 1.005 98 S CB -0.138 63.063 63.200 0.001 0.000 0.867 98 S HN 0.216 nan 8.310 nan 0.000 0.449 99 L N 0.664 121.888 121.223 0.002 0.000 2.109 99 L HA 0.040 4.379 4.340 -0.000 0.000 0.207 99 L C 2.591 179.457 176.870 -0.007 0.000 1.086 99 L CA 0.907 55.761 54.840 0.025 0.000 0.760 99 L CB -0.354 41.705 42.059 0.001 0.000 0.910 99 L HN 0.183 nan 8.230 nan 0.000 0.437 100 R N 0.043 120.505 120.500 -0.064 0.000 2.189 100 R HA -0.056 4.284 4.340 -0.000 0.000 0.223 100 R C 2.334 178.624 176.300 -0.016 0.000 1.092 100 R CA 0.953 57.004 56.100 -0.081 0.000 0.989 100 R CB -0.290 29.918 30.300 -0.152 0.000 0.876 100 R HN 0.310 nan 8.270 nan 0.000 0.457 101 A N -0.013 122.809 122.820 0.004 0.000 2.019 101 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 101 A C 1.687 179.287 177.584 0.027 0.000 1.164 101 A CA 1.002 53.051 52.037 0.020 0.000 0.644 101 A CB -0.115 18.897 19.000 0.020 0.000 0.805 101 A HN 0.391 nan 8.150 nan 0.000 0.449 102 c N -0.634 117.990 118.600 0.040 0.000 2.760 102 c HA 0.593 5.162 4.570 -0.000 0.000 0.293 102 c C 0.255 174.387 174.090 0.071 0.000 1.383 102 c CA -0.577 55.786 56.329 0.056 0.000 1.771 102 c CB -1.760 40.793 42.510 0.071 0.000 2.353 102 c HN 0.558 nan 8.230 nan 0.000 0.578 103 I N 0.825 121.420 120.570 0.041 0.000 2.582 103 I HA 0.377 4.546 4.170 -0.000 0.000 0.292 103 I C -1.447 174.678 176.117 0.013 0.000 1.066 103 I CA -0.149 61.166 61.300 0.026 0.000 1.053 103 I CB 1.448 39.450 38.000 0.003 0.000 1.241 103 I HN -0.067 nan 8.210 nan 0.000 0.421 104 D N 7.070 127.478 120.400 0.013 0.000 2.393 104 D HA 0.221 4.861 4.640 -0.000 0.000 0.232 104 D C 0.914 177.212 176.300 -0.003 0.000 1.192 104 D CA -0.051 53.957 54.000 0.013 0.000 0.882 104 D CB 0.800 41.610 40.800 0.016 0.000 1.038 104 D HN 0.544 nan 8.370 nan 0.000 0.499 105 L N 2.823 124.041 121.223 -0.008 0.000 2.362 105 L HA -0.053 4.286 4.340 -0.000 0.000 0.219 105 L C 2.258 179.093 176.870 -0.059 0.000 1.134 105 L CA 0.766 55.581 54.840 -0.042 0.000 0.807 105 L CB -0.260 41.775 42.059 -0.041 0.000 0.927 105 L HN 0.428 nan 8.230 nan 0.000 0.447 106 A N 0.341 123.149 122.820 -0.020 0.000 1.872 106 A HA -0.042 4.277 4.320 -0.000 0.000 0.214 106 A C 2.476 180.055 177.584 -0.009 0.000 1.187 106 A CA 1.354 53.386 52.037 -0.008 0.000 0.614 106 A CB -0.558 18.459 19.000 0.027 0.000 0.826 106 A HN 0.340 nan 8.150 nan 0.000 0.442 107 A N -1.169 121.648 122.820 -0.003 0.000 2.216 107 A HA 0.150 4.470 4.320 -0.000 0.000 0.214 107 A C 1.850 179.427 177.584 -0.011 0.000 1.160 107 A CA 1.311 53.347 52.037 -0.003 0.000 0.725 107 A CB -0.376 18.626 19.000 0.003 0.000 0.784 107 A HN 0.540 nan 8.150 nan 0.000 0.472 108 L N -1.657 119.552 121.223 -0.023 0.000 2.529 108 L HA 0.374 4.714 4.340 -0.000 0.000 0.223 108 L C 1.209 178.060 176.870 -0.033 0.000 1.113 108 L CA 1.302 56.125 54.840 -0.029 0.000 0.861 108 L CB -0.521 41.513 42.059 -0.041 0.000 1.012 108 L HN 0.653 nan 8.230 nan 0.000 0.461 109 G N 0.098 108.876 108.800 -0.037 0.000 2.693 109 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.226 109 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.226 109 G C 0.000 174.859 174.900 -0.069 0.000 1.354 109 G CA 0.005 45.084 45.100 -0.036 0.000 0.873 109 G HN 0.300 nan 8.290 nan 0.000 0.562 110 E N 1.409 121.577 120.200 -0.053 0.000 2.368 110 E HA 0.177 4.526 4.350 -0.000 0.000 0.283 110 E C 0.319 176.892 176.600 -0.044 0.000 1.476 110 E CA -0.024 56.331 56.400 -0.075 0.000 1.786 110 E CB -0.370 29.312 29.700 -0.031 0.000 1.518 110 E HN 0.418 nan 8.360 nan 0.000 0.456 111 N N 0.005 118.680 118.700 -0.042 0.000 2.384 111 N HA 0.325 5.064 4.740 -0.000 0.000 0.301 111 N C -0.819 174.686 175.510 -0.009 0.000 1.133 111 N CA -0.539 52.503 53.050 -0.015 0.000 0.853 111 N CB 1.858 40.341 38.487 -0.006 0.000 1.241 111 N HN -0.133 nan 8.380 nan 0.000 0.502 112 T N 1.430 115.992 114.554 0.013 0.000 2.779 112 T HA 0.432 4.781 4.350 -0.000 0.000 0.280 112 T C -0.223 174.473 174.700 -0.006 0.000 0.987 112 T CA -0.378 61.742 62.100 0.033 0.000 0.966 112 T CB 0.492 69.412 68.868 0.086 0.000 0.933 112 T HN 0.265 nan 8.240 nan 0.000 0.442 113 I N 2.977 123.521 120.570 -0.043 0.000 2.330 113 I HA 0.512 4.681 4.170 -0.000 0.000 0.289 113 I C 0.317 176.387 176.117 -0.079 0.000 1.001 113 I CA -0.922 60.339 61.300 -0.066 0.000 1.193 113 I CB 1.211 39.161 38.000 -0.084 0.000 1.345 113 I HN 0.617 nan 8.210 nan 0.000 0.461 114 A N 8.288 131.076 122.820 -0.053 0.000 2.252 114 A HA 0.635 4.955 4.320 -0.000 0.000 0.309 114 A C -0.328 177.226 177.584 -0.049 0.000 1.285 114 A CA -0.462 51.549 52.037 -0.043 0.000 0.900 114 A CB 0.336 19.327 19.000 -0.014 0.000 1.157 114 A HN 0.550 nan 8.150 nan 0.000 0.536 115 I N 2.674 123.212 120.570 -0.053 0.000 2.353 115 I HA 0.309 4.478 4.170 -0.000 0.000 0.293 115 I C -0.596 175.506 176.117 -0.024 0.000 0.992 115 I CA -0.186 61.088 61.300 -0.043 0.000 1.268 115 I CB 1.394 39.366 38.000 -0.048 0.000 1.387 115 I HN 0.547 nan 8.210 nan 0.000 0.478 116 D N 5.873 126.259 120.400 -0.024 0.000 2.593 116 D HA 0.306 4.946 4.640 -0.000 0.000 0.251 116 D C -1.146 175.134 176.300 -0.032 0.000 1.140 116 D CA -0.048 53.939 54.000 -0.022 0.000 0.855 116 D CB 2.280 43.063 40.800 -0.028 0.000 1.267 116 D HN 0.398 nan 8.370 nan 0.000 0.532 117 C N 2.523 121.806 119.300 -0.029 0.000 2.291 117 C HA 0.340 4.800 4.460 -0.000 0.000 0.322 117 C C -0.219 174.671 174.990 -0.166 0.000 1.205 117 C CA -0.980 58.006 59.018 -0.053 0.000 1.495 117 C CB 0.276 28.043 27.740 0.044 0.000 2.127 117 C HN 0.389 nan 8.230 nan 0.000 0.452 118 D N 2.624 122.920 120.400 -0.173 0.000 2.414 118 D HA 0.223 4.862 4.640 -0.000 0.000 0.232 118 D C -0.333 175.832 176.300 -0.225 0.000 1.070 118 D CA -0.040 53.825 54.000 -0.224 0.000 0.839 118 D CB 2.242 42.954 40.800 -0.146 0.000 1.079 118 D HN 0.263 nan 8.370 nan 0.000 0.521 119 V N 4.172 123.907 119.914 -0.298 0.000 2.446 119 V HA 0.008 4.128 4.120 -0.000 0.000 0.276 119 V C 1.754 177.752 176.094 -0.160 0.000 1.030 119 V CA 0.100 62.271 62.300 -0.216 0.000 1.033 119 V CB 0.788 32.481 31.823 -0.217 0.000 0.993 119 V HN 0.491 nan 8.190 nan 0.000 0.477 120 L N 3.015 124.158 121.223 -0.134 0.000 2.202 120 L HA 0.206 4.546 4.340 -0.000 0.000 0.205 120 L C 1.009 177.827 176.870 -0.087 0.000 1.083 120 L CA 0.805 55.582 54.840 -0.105 0.000 0.790 120 L CB 0.043 42.037 42.059 -0.107 0.000 0.942 120 L HN 0.710 nan 8.230 nan 0.000 0.452 121 Q N 0.016 119.766 119.800 -0.084 0.000 2.284 121 Q HA 0.613 4.953 4.340 -0.000 0.000 0.269 121 Q C -1.671 174.287 176.000 -0.071 0.000 1.026 121 Q CA -0.426 55.334 55.803 -0.073 0.000 0.831 121 Q CB 2.537 31.252 28.738 -0.039 0.000 1.322 121 Q HN 0.132 nan 8.270 nan 0.000 0.419 122 A N 3.002 125.759 122.820 -0.104 0.000 2.287 122 A HA 0.534 4.854 4.320 -0.000 0.000 0.317 122 A C -0.827 176.686 177.584 -0.118 0.000 1.220 122 A CA -0.360 51.624 52.037 -0.088 0.000 0.835 122 A CB 0.991 19.941 19.000 -0.084 0.000 1.180 122 A HN 0.754 nan 8.150 nan 0.000 0.500 123 D N 1.716 122.116 120.400 -0.000 0.000 2.992 123 D HA 0.433 5.073 4.640 -0.000 0.000 0.372 123 D C 0.270 176.661 176.300 0.151 0.000 1.374 123 D CA 1.036 55.083 54.000 0.079 0.000 0.769 123 D CB 0.021 40.903 40.800 0.137 0.000 1.215 123 D HN 1.476 nan 8.370 nan 0.000 0.473 124 G N -0.664 108.218 108.800 0.136 0.000 2.705 124 G HA2 0.373 4.332 3.960 -0.000 0.000 0.686 124 G HA3 0.373 4.332 3.960 -0.000 0.000 0.686 124 G C 0.815 175.768 174.900 0.088 0.000 1.285 124 G CA -0.053 45.117 45.100 0.117 0.000 0.800 124 G HN 1.170 nan 8.290 nan 0.000 0.611 125 G N -0.148 108.690 108.800 0.063 0.000 2.225 125 G HA2 -0.001 3.958 3.960 -0.000 0.000 0.267 125 G HA3 -0.001 3.958 3.960 -0.000 0.000 0.267 125 G C 1.704 176.589 174.900 -0.026 0.000 1.024 125 G CA 1.876 47.010 45.100 0.055 0.000 0.784 125 G HN 2.652 nan 8.290 nan 0.000 0.507 126 T N -1.399 113.148 114.554 -0.012 0.000 2.821 126 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 126 T C 2.316 177.006 174.700 -0.017 0.000 1.046 126 T CA 1.646 63.737 62.100 -0.015 0.000 1.139 126 T CB -0.226 68.702 68.868 0.100 0.000 0.871 126 T HN 0.849 nan 8.240 nan 0.000 0.454 127 R N 1.631 122.096 120.500 -0.058 0.000 2.115 127 R HA -0.050 4.290 4.340 -0.000 0.000 0.226 127 R C 2.478 178.706 176.300 -0.120 0.000 1.100 127 R CA 1.792 57.806 56.100 -0.144 0.000 0.980 127 R CB -1.319 28.814 30.300 -0.279 0.000 0.875 127 R HN 0.578 nan 8.270 nan 0.000 0.445 128 T N -1.229 113.260 114.554 -0.108 0.000 2.812 128 T HA 0.115 4.465 4.350 -0.000 0.000 0.264 128 T C 2.274 176.845 174.700 -0.215 0.000 1.042 128 T CA 0.779 62.830 62.100 -0.081 0.000 1.140 128 T CB -0.251 68.633 68.868 0.028 0.000 0.870 128 T HN 0.337 nan 8.240 nan 0.000 0.445 129 A N 2.139 124.636 122.820 -0.539 0.000 1.908 129 A HA 0.250 4.570 4.320 -0.000 0.000 0.218 129 A C 2.837 180.150 177.584 -0.452 0.000 1.181 129 A CA 2.047 53.439 52.037 -1.075 0.000 0.627 129 A CB -1.468 16.800 19.000 -1.220 0.000 0.818 129 A HN 0.745 nan 8.150 nan 0.000 0.445 130 A N -0.009 122.671 122.820 -0.234 0.000 1.883 130 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 130 A C 2.140 179.689 177.584 -0.058 0.000 1.186 130 A CA 1.651 53.636 52.037 -0.088 0.000 0.624 130 A CB -0.649 18.384 19.000 0.055 0.000 0.822 130 A HN 0.514 nan 8.150 nan 0.000 0.444 131 I N -0.554 119.982 120.570 -0.058 0.000 2.226 131 I HA -0.220 3.949 4.170 -0.000 0.000 0.245 131 I C 2.566 178.694 176.117 0.019 0.000 1.100 131 I CA 1.759 63.050 61.300 -0.014 0.000 1.374 131 I CB -0.650 37.337 38.000 -0.021 0.000 1.057 131 I HN 0.261 nan 8.210 nan 0.000 0.413 132 T N 0.307 114.855 114.554 -0.010 0.000 2.746 132 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 132 T C 1.860 176.609 174.700 0.081 0.000 1.039 132 T CA 1.520 63.649 62.100 0.048 0.000 1.142 132 T CB -0.597 68.342 68.868 0.119 0.000 0.866 132 T HN 0.583 nan 8.240 nan 0.000 0.444 133 G N 0.727 109.531 108.800 0.008 0.000 2.430 133 G HA2 0.122 4.081 3.960 -0.000 0.000 0.216 133 G HA3 0.122 4.081 3.960 -0.000 0.000 0.216 133 G C 1.814 176.730 174.900 0.025 0.000 1.146 133 G CA 0.700 45.806 45.100 0.010 0.000 0.793 133 G HN 0.550 nan 8.290 nan 0.000 0.537 134 A N 0.264 123.098 122.820 0.025 0.000 1.902 134 A HA -0.075 4.244 4.320 -0.000 0.000 0.217 134 A C 2.158 179.772 177.584 0.049 0.000 1.181 134 A CA 1.690 53.741 52.037 0.023 0.000 0.623 134 A CB -0.709 18.303 19.000 0.019 0.000 0.818 134 A HN 0.467 nan 8.150 nan 0.000 0.443 135 Y N 0.800 121.102 120.300 0.004 0.000 2.165 135 Y HA -0.211 4.339 4.550 -0.000 0.000 0.286 135 Y C 2.301 178.222 175.900 0.034 0.000 1.155 135 Y CA 2.017 60.132 58.100 0.025 0.000 1.164 135 Y CB -0.366 38.127 38.460 0.055 0.000 0.978 135 Y HN 0.071 nan 8.280 nan 0.000 0.513 136 V N 0.439 120.377 119.914 0.039 0.000 2.343 136 V HA -0.334 3.785 4.120 -0.000 0.000 0.247 136 V C 2.670 178.707 176.094 -0.096 0.000 1.051 136 V CA 1.810 64.093 62.300 -0.029 0.000 1.036 136 V CB -1.634 30.229 31.823 0.066 0.000 0.654 136 V HN 0.574 nan 8.190 nan 0.000 0.451 137 A N -0.061 122.720 122.820 -0.065 0.000 1.930 137 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 137 A C 2.153 179.684 177.584 -0.088 0.000 1.175 137 A CA 1.921 53.923 52.037 -0.058 0.000 0.627 137 A CB -0.541 18.435 19.000 -0.040 0.000 0.815 137 A HN 0.461 nan 8.150 nan 0.000 0.443 138 L N -0.066 121.069 121.223 -0.147 0.000 2.046 138 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 138 L C 2.592 179.338 176.870 -0.206 0.000 1.077 138 L CA 2.255 56.992 54.840 -0.172 0.000 0.747 138 L CB -0.882 41.060 42.059 -0.195 0.000 0.896 138 L HN 0.333 nan 8.230 nan 0.000 0.432 139 A N -0.775 121.842 122.820 -0.339 0.000 1.877 139 A HA -0.229 4.090 4.320 -0.000 0.000 0.216 139 A C 2.047 179.598 177.584 -0.056 0.000 1.186 139 A CA 1.926 53.812 52.037 -0.252 0.000 0.620 139 A CB -0.911 17.902 19.000 -0.311 0.000 0.822 139 A HN 0.541 nan 8.150 nan 0.000 0.443 140 D N -0.097 120.303 120.400 0.001 0.000 2.144 140 D HA -0.037 4.603 4.640 -0.000 0.000 0.199 140 D C 2.206 178.629 176.300 0.205 0.000 0.984 140 D CA 1.395 55.498 54.000 0.172 0.000 0.834 140 D CB -0.341 40.546 40.800 0.145 0.000 0.955 140 D HN 0.428 nan 8.370 nan 0.000 0.465 141 A N 0.448 123.314 122.820 0.076 0.000 1.898 141 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 141 A C 2.516 180.140 177.584 0.067 0.000 1.181 141 A CA 0.997 53.065 52.037 0.052 0.000 0.620 141 A CB -0.637 18.347 19.000 -0.027 0.000 0.819 141 A HN 0.142 nan 8.150 nan 0.000 0.442 142 V N -0.344 119.581 119.914 0.019 0.000 2.358 142 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 142 V C 2.741 178.847 176.094 0.020 0.000 1.047 142 V CA 2.429 64.735 62.300 0.009 0.000 1.035 142 V CB -1.115 30.694 31.823 -0.024 0.000 0.658 142 V HN 0.602 nan 8.190 nan 0.000 0.452 143 T N -1.026 113.545 114.554 0.029 0.000 2.720 143 T HA -0.259 4.091 4.350 -0.000 0.000 0.268 143 T C 1.691 176.339 174.700 -0.086 0.000 1.037 143 T CA 2.188 64.279 62.100 -0.016 0.000 1.144 143 T CB -0.377 68.508 68.868 0.029 0.000 0.864 143 T HN 0.602 nan 8.240 nan 0.000 0.444 144 Y N 1.524 121.720 120.300 -0.173 0.000 2.097 144 Y HA -0.128 4.422 4.550 -0.001 0.000 0.282 144 Y C 2.125 177.948 175.900 -0.128 0.000 1.152 144 Y CA 1.301 59.275 58.100 -0.211 0.000 1.136 144 Y CB -0.400 38.001 38.460 -0.100 0.000 0.975 144 Y HN 0.093 nan 8.280 nan 0.000 0.498 145 L N -0.832 120.505 121.223 0.189 0.000 2.079 145 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 145 L C 2.821 179.679 176.870 -0.019 0.000 1.081 145 L CA 1.607 56.508 54.840 0.102 0.000 0.752 145 L CB -0.794 41.313 42.059 0.080 0.000 0.896 145 L HN 0.273 nan 8.230 nan 0.000 0.433 146 S N -0.230 115.444 115.700 -0.043 0.000 2.348 146 S HA -0.185 4.285 4.470 -0.000 0.000 0.221 146 S C 2.136 176.672 174.600 -0.107 0.000 1.033 146 S CA 1.258 59.420 58.200 -0.063 0.000 1.010 146 S CB -0.144 63.023 63.200 -0.054 0.000 0.891 146 S HN 0.440 nan 8.310 nan 0.000 0.442 147 A N 0.777 123.492 122.820 -0.174 0.000 2.076 147 A HA 0.192 4.512 4.320 -0.000 0.000 0.220 147 A C 2.245 179.695 177.584 -0.222 0.000 1.160 147 A CA 1.808 53.714 52.037 -0.219 0.000 0.653 147 A CB -0.943 17.863 19.000 -0.323 0.000 0.801 147 A HN 0.759 nan 8.150 nan 0.000 0.455 148 A N -2.371 120.311 122.820 -0.230 0.000 2.081 148 A HA 0.413 4.732 4.320 -0.000 0.000 0.214 148 A C 1.968 179.498 177.584 -0.091 0.000 1.158 148 A CA 1.275 53.206 52.037 -0.177 0.000 0.724 148 A CB -0.571 18.330 19.000 -0.165 0.000 0.826 148 A HN 1.814 nan 8.150 nan 0.000 0.463 149 G N -0.474 108.282 108.800 -0.073 0.000 2.175 149 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.244 149 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.244 149 G C 0.555 175.439 174.900 -0.025 0.000 0.982 149 G CA 0.500 45.572 45.100 -0.046 0.000 0.641 149 G HN 0.541 nan 8.290 nan 0.000 0.527 150 K N 0.324 120.714 120.400 -0.016 0.000 2.836 150 K HA 0.452 4.772 4.320 -0.000 0.000 0.236 150 K C 0.460 177.060 176.600 -0.000 0.000 1.015 150 K CA 0.140 56.427 56.287 -0.000 0.000 1.194 150 K CB 0.086 32.596 32.500 0.017 0.000 1.002 150 K HN 0.377 nan 8.250 nan 0.000 0.479 151 L N 0.127 121.346 121.223 -0.007 0.000 2.329 151 L HA 0.181 4.521 4.340 -0.000 0.000 0.279 151 L C 0.946 177.812 176.870 -0.007 0.000 1.014 151 L CA -0.397 54.439 54.840 -0.007 0.000 0.814 151 L CB 2.056 44.109 42.059 -0.010 0.000 1.257 151 L HN 0.065 nan 8.230 nan 0.000 0.424 152 S N 0.552 116.248 115.700 -0.006 0.000 2.387 152 S HA -0.079 4.390 4.470 -0.000 0.000 0.226 152 S C 0.107 174.706 174.600 -0.001 0.000 1.026 152 S CA 0.832 59.031 58.200 -0.002 0.000 0.972 152 S CB -0.065 63.135 63.200 -0.000 0.000 0.814 152 S HN 0.721 nan 8.310 nan 0.000 0.477 153 D N -0.711 119.688 120.400 -0.002 0.000 2.780 153 D HA 0.388 5.027 4.640 -0.000 0.000 0.242 153 D C -2.364 173.934 176.300 -0.003 0.000 1.135 153 D CA -2.157 51.843 54.000 -0.001 0.000 0.859 153 D CB 1.753 42.555 40.800 0.003 0.000 1.530 153 D HN -0.241 nan 8.370 nan 0.000 0.493 154 P HA 0.033 nan 4.420 nan 0.000 0.225 154 P C -0.424 176.875 177.300 -0.002 0.000 1.148 154 P CA 0.690 63.786 63.100 -0.006 0.000 0.779 154 P CB 0.311 32.007 31.700 -0.007 0.000 0.780 155 R N -0.520 119.982 120.500 0.002 0.000 2.644 155 R HA 0.197 4.537 4.340 -0.000 0.000 0.271 155 R C -1.908 174.399 176.300 0.011 0.000 1.687 155 R CA -1.031 55.074 56.100 0.008 0.000 1.655 155 R CB 0.734 31.040 30.300 0.010 0.000 1.285 155 R HN 0.104 nan 8.270 nan 0.000 0.643 156 P HA -0.087 nan 4.420 nan 0.000 0.229 156 P C 0.061 177.373 177.300 0.021 0.000 1.160 156 P CA 0.666 63.771 63.100 0.009 0.000 0.777 156 P CB 0.513 32.211 31.700 -0.002 0.000 0.814 157 L N 1.103 122.345 121.223 0.033 0.000 2.315 157 L HA 0.136 4.476 4.340 -0.000 0.000 0.283 157 L C 1.606 178.514 176.870 0.064 0.000 1.089 157 L CA -0.139 54.742 54.840 0.068 0.000 0.833 157 L CB 0.864 42.982 42.059 0.097 0.000 1.170 157 L HN -0.016 nan 8.230 nan 0.000 0.442 158 S N 0.876 116.610 115.700 0.058 0.000 2.524 158 S HA 0.118 4.588 4.470 -0.000 0.000 0.216 158 S C 0.489 175.100 174.600 0.018 0.000 0.987 158 S CA -0.205 58.014 58.200 0.032 0.000 0.909 158 S CB -0.128 63.086 63.200 0.023 0.000 0.781 158 S HN 0.769 nan 8.310 nan 0.000 0.521 159 c N -0.884 117.737 118.600 0.035 0.000 3.259 159 c HA 0.898 5.468 4.570 -0.000 0.000 0.344 159 c C -0.573 173.487 174.090 -0.051 0.000 1.401 159 c CA -1.045 55.266 56.329 -0.030 0.000 1.219 159 c CB 0.972 43.437 42.510 -0.075 0.000 1.521 159 c HN 0.496 nan 8.230 nan 0.000 0.455 160 A N 0.808 123.475 122.820 -0.255 0.000 2.312 160 A HA 0.831 5.151 4.320 -0.000 0.000 0.326 160 A C -0.674 176.630 177.584 -0.467 0.000 1.172 160 A CA -0.446 51.188 52.037 -0.671 0.000 0.821 160 A CB 0.390 19.138 19.000 -0.420 0.000 1.166 160 A HN 0.804 nan 8.150 nan 0.000 0.493 161 I N 1.161 121.270 120.570 -0.767 0.000 2.441 161 I HA 0.680 4.850 4.170 -0.000 0.000 0.295 161 I C 0.381 176.458 176.117 -0.067 0.000 0.994 161 I CA -0.035 61.167 61.300 -0.163 0.000 1.144 161 I CB 1.310 39.262 38.000 -0.080 0.000 1.314 161 I HN 0.818 nan 8.210 nan 0.000 0.445 162 A N 4.636 127.417 122.820 -0.065 0.000 2.587 162 A HA 0.966 5.286 4.320 -0.000 0.000 0.293 162 A C -1.397 176.092 177.584 -0.158 0.000 1.087 162 A CA -0.493 51.383 52.037 -0.268 0.000 0.692 162 A CB 2.077 20.550 19.000 -0.878 0.000 1.291 162 A HN 0.854 nan 8.150 nan 0.000 0.407 163 A N -0.200 122.565 122.820 -0.091 0.000 2.572 163 A HA 0.886 5.206 4.320 -0.000 0.000 0.295 163 A C -1.338 176.264 177.584 0.030 0.000 1.072 163 A CA -0.334 51.683 52.037 -0.034 0.000 0.691 163 A CB 1.563 20.551 19.000 -0.020 0.000 1.291 163 A HN 2.291 nan 8.150 nan 0.000 0.404 164 V N 1.056 120.980 119.914 0.018 0.000 3.120 164 V HA 0.739 4.859 4.120 -0.000 0.000 0.303 164 V C -0.174 175.932 176.094 0.020 0.000 1.238 164 V CA 0.135 62.466 62.300 0.053 0.000 1.008 164 V CB 2.565 34.380 31.823 -0.014 0.000 1.064 164 V HN 1.753 nan 8.190 nan 0.000 0.434 165 S N 4.166 119.887 115.700 0.034 0.000 2.610 165 S HA 0.866 5.336 4.470 -0.000 0.000 0.273 165 S C -0.604 173.984 174.600 -0.020 0.000 1.274 165 S CA -0.346 57.854 58.200 0.000 0.000 1.023 165 S CB 1.686 64.893 63.200 0.012 0.000 0.962 165 S HN 1.671 nan 8.310 nan 0.000 0.523 166 V N 0.647 120.535 119.914 -0.043 0.000 3.147 166 V HA 0.853 4.973 4.120 -0.000 0.000 0.299 166 V C -0.148 175.902 176.094 -0.073 0.000 1.302 166 V CA 0.539 62.808 62.300 -0.052 0.000 1.015 166 V CB 1.730 33.520 31.823 -0.056 0.000 1.086 166 V HN 1.576 nan 8.190 nan 0.000 0.437 167 G N 2.695 111.455 108.800 -0.065 0.000 2.430 167 G HA2 0.527 4.487 3.960 -0.000 0.000 0.300 167 G HA3 0.527 4.487 3.960 -0.000 0.000 0.300 167 G C -1.871 172.998 174.900 -0.052 0.000 1.330 167 G CA -0.024 45.031 45.100 -0.075 0.000 0.813 167 G HN 1.089 nan 8.290 nan 0.000 0.487 168 V N 0.715 120.602 119.914 -0.045 0.000 2.328 168 V HA 0.538 4.658 4.120 -0.000 0.000 0.278 168 V C -0.205 175.877 176.094 -0.020 0.000 1.021 168 V CA -0.548 61.737 62.300 -0.025 0.000 0.838 168 V CB 0.921 32.736 31.823 -0.014 0.000 0.999 168 V HN 0.564 nan 8.190 nan 0.000 0.447 169 V N 4.104 124.008 119.914 -0.017 0.000 2.409 169 V HA 0.452 4.571 4.120 -0.000 0.000 0.291 169 V C 0.113 176.201 176.094 -0.009 0.000 1.020 169 V CA -0.543 61.747 62.300 -0.015 0.000 0.848 169 V CB 1.440 33.252 31.823 -0.018 0.000 0.990 169 V HN 0.949 nan 8.190 nan 0.000 0.430 170 D N 4.131 124.527 120.400 -0.007 0.000 2.772 170 D HA -0.185 4.454 4.640 -0.000 0.000 0.233 170 D C 1.302 177.601 176.300 -0.001 0.000 1.143 170 D CA 1.862 55.859 54.000 -0.004 0.000 0.700 170 D CB -1.219 39.579 40.800 -0.003 0.000 1.076 170 D HN 1.432 nan 8.370 nan 0.000 0.430 171 G N -0.969 107.831 108.800 -0.000 0.000 2.179 171 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.260 171 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.260 171 G C 0.303 175.205 174.900 0.002 0.000 0.977 171 G CA 0.491 45.593 45.100 0.002 0.000 0.641 171 G HN 0.550 nan 8.290 nan 0.000 0.533 172 R N -0.607 119.893 120.500 -0.000 0.000 2.803 172 R HA 0.679 5.019 4.340 -0.000 0.000 0.276 172 R C -0.146 176.152 176.300 -0.003 0.000 0.978 172 R CA -1.030 55.071 56.100 0.001 0.000 0.939 172 R CB 1.650 31.952 30.300 0.003 0.000 1.179 172 R HN 0.188 nan 8.270 nan 0.000 0.472 173 I N 2.903 123.473 120.570 -0.001 0.000 2.342 173 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 173 I C 0.135 176.251 176.117 -0.002 0.000 1.010 173 I CA -0.183 61.113 61.300 -0.007 0.000 1.308 173 I CB 0.820 38.815 38.000 -0.007 0.000 1.400 173 I HN 0.370 nan 8.210 nan 0.000 0.488 174 R N 4.705 125.198 120.500 -0.012 0.000 2.771 174 R HA 0.691 5.030 4.340 -0.000 0.000 0.274 174 R C -1.251 175.037 176.300 -0.020 0.000 0.987 174 R CA -0.869 55.224 56.100 -0.012 0.000 0.908 174 R CB 2.579 32.869 30.300 -0.016 0.000 1.213 174 R HN 0.438 nan 8.270 nan 0.000 0.468 175 V N -1.642 118.259 119.914 -0.023 0.000 2.732 175 V HA 0.503 4.623 4.120 -0.000 0.000 0.310 175 V C -0.050 176.022 176.094 -0.036 0.000 1.053 175 V CA -0.749 61.532 62.300 -0.031 0.000 0.957 175 V CB 1.607 33.409 31.823 -0.035 0.000 1.018 175 V HN 0.857 nan 8.190 nan 0.000 0.452 176 D N 1.259 121.646 120.400 -0.021 0.000 2.956 176 D HA -0.163 4.477 4.640 -0.000 0.000 0.240 176 D C -0.487 175.822 176.300 0.015 0.000 1.141 176 D CA 0.674 54.675 54.000 0.002 0.000 0.820 176 D CB -0.795 39.969 40.800 -0.060 0.000 0.988 176 D HN 0.728 nan 8.370 nan 0.000 0.417 177 L N 1.469 122.705 121.223 0.022 0.000 2.360 177 L HA 0.440 4.779 4.340 -0.000 0.000 0.276 177 L C -1.519 175.383 176.870 0.053 0.000 1.121 177 L CA -1.673 53.179 54.840 0.020 0.000 0.845 177 L CB 0.431 42.489 42.059 -0.002 0.000 1.143 177 L HN 0.102 nan 8.230 nan 0.000 0.452 178 P HA 0.001 nan 4.420 nan 0.000 0.275 178 P C 0.366 177.750 177.300 0.140 0.000 1.266 178 P CA -0.381 62.793 63.100 0.124 0.000 0.793 178 P CB 0.493 32.274 31.700 0.134 0.000 1.074 179 Y N 0.614 120.966 120.300 0.087 0.000 2.151 179 Y HA -0.306 4.244 4.550 -0.000 0.000 0.284 179 Y C 2.353 178.302 175.900 0.081 0.000 1.166 179 Y CA 2.258 60.417 58.100 0.098 0.000 1.163 179 Y CB -0.319 38.255 38.460 0.190 0.000 0.974 179 Y HN 0.441 nan 8.280 nan 0.000 0.511 180 E N 0.455 120.786 120.200 0.218 0.000 2.026 180 E HA -0.321 4.029 4.350 -0.000 0.000 0.206 180 E C 1.979 178.560 176.600 -0.033 0.000 1.028 180 E CA 2.224 58.681 56.400 0.095 0.000 0.845 180 E CB -0.396 29.372 29.700 0.115 0.000 0.772 180 E HN 0.733 nan 8.360 nan 0.000 0.462 181 E N 0.253 120.448 120.200 -0.007 0.000 2.153 181 E HA -0.207 4.142 4.350 -0.000 0.000 0.194 181 E C 1.918 178.478 176.600 -0.066 0.000 0.988 181 E CA 1.158 57.541 56.400 -0.029 0.000 0.811 181 E CB -0.178 29.516 29.700 -0.009 0.000 0.746 181 E HN 0.358 nan 8.360 nan 0.000 0.466 182 D N 0.444 120.789 120.400 -0.092 0.000 2.158 182 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 182 D C 1.929 178.132 176.300 -0.163 0.000 0.995 182 D CA 1.737 55.665 54.000 -0.120 0.000 0.846 182 D CB 0.003 40.725 40.800 -0.131 0.000 0.941 182 D HN 0.141 nan 8.370 nan 0.000 0.456 183 S N -1.341 114.215 115.700 -0.241 0.000 2.496 183 S HA 0.078 4.548 4.470 -0.000 0.000 0.224 183 S C 1.783 176.315 174.600 -0.113 0.000 0.996 183 S CA -0.041 58.028 58.200 -0.218 0.000 0.927 183 S CB 0.019 63.027 63.200 -0.320 0.000 0.774 183 S HN 0.178 nan 8.310 nan 0.000 0.524 184 R N 1.061 121.509 120.500 -0.087 0.000 2.362 184 R HA 0.440 4.780 4.340 -0.000 0.000 0.227 184 R C 0.319 176.596 176.300 -0.039 0.000 0.905 184 R CA 0.269 56.340 56.100 -0.050 0.000 1.067 184 R CB 0.313 30.591 30.300 -0.036 0.000 1.078 184 R HN 0.410 nan 8.270 nan 0.000 0.516 185 A N 1.409 124.201 122.820 -0.047 0.000 2.451 185 A HA 0.046 4.366 4.320 -0.000 0.000 0.266 185 A C 0.703 178.273 177.584 -0.024 0.000 1.119 185 A CA -0.182 51.834 52.037 -0.036 0.000 0.786 185 A CB 0.286 19.259 19.000 -0.045 0.000 1.061 185 A HN 0.323 nan 8.150 nan 0.000 0.503 186 E N 1.317 121.509 120.200 -0.014 0.000 2.070 186 E HA -0.081 4.268 4.350 -0.000 0.000 0.197 186 E C 0.452 177.055 176.600 0.006 0.000 1.004 186 E CA 1.686 58.087 56.400 0.000 0.000 0.805 186 E CB 0.026 29.730 29.700 0.007 0.000 0.744 186 E HN 0.500 nan 8.360 nan 0.000 0.451 187 V N 1.014 120.923 119.914 -0.009 0.000 3.012 187 V HA 0.301 4.421 4.120 -0.000 0.000 0.307 187 V C -2.051 174.001 176.094 -0.069 0.000 1.166 187 V CA -0.654 61.633 62.300 -0.023 0.000 0.974 187 V CB 2.276 34.094 31.823 -0.008 0.000 1.040 187 V HN 0.327 nan 8.190 nan 0.000 0.428 188 D N 5.546 125.893 120.400 -0.088 0.000 2.623 188 D HA 0.562 5.202 4.640 -0.000 0.000 0.241 188 D C -0.942 175.288 176.300 -0.117 0.000 1.241 188 D CA -0.516 53.423 54.000 -0.101 0.000 0.788 188 D CB 2.074 42.834 40.800 -0.067 0.000 1.413 188 D HN 0.920 nan 8.370 nan 0.000 0.429 189 M N -1.247 118.282 119.600 -0.118 0.000 3.084 189 M HA 0.499 4.978 4.480 -0.000 0.000 0.273 189 M C -2.060 174.193 176.300 -0.079 0.000 1.242 189 M CA -0.970 54.264 55.300 -0.109 0.000 0.819 189 M CB 2.333 34.830 32.600 -0.171 0.000 1.625 189 M HN 0.125 nan 8.290 nan 0.000 0.493 190 N N 0.939 119.600 118.700 -0.065 0.000 2.372 190 N HA 0.618 5.358 4.740 -0.000 0.000 0.285 190 N C -1.615 173.870 175.510 -0.042 0.000 1.008 190 N CA -0.397 52.624 53.050 -0.048 0.000 0.880 190 N CB 2.938 41.396 38.487 -0.048 0.000 1.239 190 N HN 0.476 nan 8.380 nan 0.000 0.484 191 V N 2.279 122.172 119.914 -0.035 0.000 2.384 191 V HA 0.348 4.468 4.120 -0.000 0.000 0.287 191 V C 0.091 176.175 176.094 -0.018 0.000 1.020 191 V CA -0.782 61.502 62.300 -0.026 0.000 0.850 191 V CB 1.765 33.571 31.823 -0.028 0.000 0.987 191 V HN 0.312 nan 8.190 nan 0.000 0.436 192 V N 4.281 124.190 119.914 -0.009 0.000 2.398 192 V HA 0.903 5.023 4.120 -0.000 0.000 0.286 192 V C 0.378 176.486 176.094 0.023 0.000 1.026 192 V CA -0.176 62.124 62.300 -0.001 0.000 0.868 192 V CB 1.264 33.086 31.823 -0.001 0.000 0.982 192 V HN 1.030 nan 8.190 nan 0.000 0.443 193 A N 3.397 126.248 122.820 0.051 0.000 2.532 193 A HA 0.970 5.290 4.320 -0.000 0.000 0.290 193 A C -0.093 177.628 177.584 0.227 0.000 1.143 193 A CA -0.258 51.847 52.037 0.112 0.000 0.728 193 A CB 2.090 21.165 19.000 0.126 0.000 1.317 193 A HN 0.877 nan 8.150 nan 0.000 0.414 194 T N -1.953 112.700 114.554 0.166 0.000 2.948 194 T HA 0.490 4.839 4.350 -0.000 0.000 0.285 194 T C 0.167 174.720 174.700 -0.245 0.000 1.019 194 T CA 0.195 62.318 62.100 0.038 0.000 1.013 194 T CB 1.289 70.118 68.868 -0.065 0.000 1.117 194 T HN 0.627 nan 8.240 nan 0.000 0.533 195 D N -0.243 119.623 120.400 -0.891 0.000 2.363 195 D HA 0.014 4.653 4.640 -0.000 0.000 0.226 195 D C 1.340 177.355 176.300 -0.474 0.000 1.020 195 D CA 0.197 53.458 54.000 -1.232 0.000 0.892 195 D CB -0.607 39.364 40.800 -1.382 0.000 0.900 195 D HN 0.539 nan 8.370 nan 0.000 0.531 196 T N -0.752 113.633 114.554 -0.281 0.000 3.054 196 T HA 0.289 4.639 4.350 -0.000 0.000 0.259 196 T C 1.561 176.206 174.700 -0.091 0.000 1.092 196 T CA 0.934 62.944 62.100 -0.149 0.000 1.121 196 T CB 0.112 68.919 68.868 -0.102 0.000 0.912 196 T HN 0.503 nan 8.240 nan 0.000 0.489 197 G N 2.048 110.806 108.800 -0.070 0.000 2.163 197 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.213 197 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.213 197 G C 0.333 175.233 174.900 0.001 0.000 0.991 197 G CA 0.170 45.262 45.100 -0.014 0.000 0.653 197 G HN 0.755 nan 8.290 nan 0.000 0.518 198 T N -0.815 113.736 114.554 -0.006 0.000 2.927 198 T HA 0.786 5.136 4.350 -0.000 0.000 0.281 198 T C 0.458 175.171 174.700 0.022 0.000 0.998 198 T CA -0.862 61.241 62.100 0.005 0.000 1.019 198 T CB 2.239 71.105 68.868 -0.004 0.000 1.061 198 T HN 0.472 nan 8.240 nan 0.000 0.518 199 L N 1.251 122.487 121.223 0.022 0.000 2.360 199 L HA 0.513 4.853 4.340 -0.000 0.000 0.271 199 L C 0.768 177.653 176.870 0.024 0.000 1.057 199 L CA -0.982 53.874 54.840 0.027 0.000 0.803 199 L CB 1.659 43.732 42.059 0.024 0.000 1.207 199 L HN 0.562 nan 8.230 nan 0.000 0.445 200 V N -0.168 119.761 119.914 0.025 0.000 3.090 200 V HA 0.222 4.342 4.120 -0.000 0.000 0.237 200 V C 0.041 176.146 176.094 0.018 0.000 1.209 200 V CA 0.311 62.624 62.300 0.021 0.000 1.209 200 V CB 0.852 32.688 31.823 0.022 0.000 0.971 200 V HN 0.871 nan 8.190 nan 0.000 0.477 201 E N -0.665 119.544 120.200 0.015 0.000 2.388 201 E HA 0.487 4.836 4.350 -0.000 0.000 0.282 201 E C -2.071 174.533 176.600 0.006 0.000 1.026 201 E CA -0.531 55.877 56.400 0.012 0.000 0.820 201 E CB 1.988 31.692 29.700 0.007 0.000 1.226 201 E HN 0.250 nan 8.360 nan 0.000 0.432 202 I N 3.386 123.963 120.570 0.010 0.000 2.436 202 I HA 0.453 4.623 4.170 -0.000 0.000 0.289 202 I C -0.630 175.491 176.117 0.006 0.000 1.010 202 I CA -0.517 60.783 61.300 0.001 0.000 1.098 202 I CB 1.702 39.709 38.000 0.012 0.000 1.266 202 I HN 0.545 nan 8.210 nan 0.000 0.434 203 Q N 4.038 123.830 119.800 -0.013 0.000 2.687 203 Q HA 0.667 5.006 4.340 -0.000 0.000 0.295 203 Q C -0.213 175.774 176.000 -0.022 0.000 0.920 203 Q CA -0.417 55.382 55.803 -0.005 0.000 0.766 203 Q CB 1.650 30.383 28.738 -0.009 0.000 1.467 203 Q HN 0.885 nan 8.270 nan 0.000 0.415 204 G N 0.952 109.747 108.800 -0.009 0.000 2.291 204 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.271 204 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.271 204 G C -0.292 174.598 174.900 -0.017 0.000 1.099 204 G CA -0.014 45.075 45.100 -0.018 0.000 0.919 204 G HN 0.769 nan 8.290 nan 0.000 0.496 205 T N 0.633 115.194 114.554 0.012 0.000 2.946 205 T HA 0.460 4.809 4.350 -0.000 0.000 0.311 205 T C 1.468 176.178 174.700 0.016 0.000 1.063 205 T CA 0.519 62.630 62.100 0.018 0.000 1.139 205 T CB 1.260 70.210 68.868 0.137 0.000 0.994 205 T HN 1.333 nan 8.240 nan 0.000 0.547 206 G N 1.718 110.517 108.800 -0.002 0.000 2.414 206 G HA2 0.220 4.180 3.960 -0.000 0.000 0.236 206 G HA3 0.220 4.180 3.960 -0.000 0.000 0.236 206 G C 0.085 174.994 174.900 0.015 0.000 1.293 206 G CA -0.505 44.593 45.100 -0.004 0.000 0.869 206 G HN 0.781 nan 8.290 nan 0.000 0.556 207 E N 0.658 120.861 120.200 0.006 0.000 2.694 207 E HA 0.294 4.644 4.350 -0.000 0.000 0.250 207 E C 1.380 177.990 176.600 0.016 0.000 0.963 207 E CA 1.259 57.666 56.400 0.012 0.000 0.949 207 E CB -0.272 29.431 29.700 0.005 0.000 0.911 207 E HN 1.470 nan 8.360 nan 0.000 0.500 208 G N 2.511 111.325 108.800 0.024 0.000 2.143 208 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.248 208 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.248 208 G C 0.142 175.063 174.900 0.035 0.000 0.991 208 G CA 0.139 45.254 45.100 0.023 0.000 0.689 208 G HN 0.979 nan 8.290 nan 0.000 0.522 209 A N -0.277 122.577 122.820 0.056 0.000 2.337 209 A HA 1.004 5.323 4.320 -0.000 0.000 0.329 209 A C 0.337 178.003 177.584 0.137 0.000 1.146 209 A CA 0.601 52.691 52.037 0.088 0.000 0.800 209 A CB 1.527 20.580 19.000 0.089 0.000 1.220 209 A HN 1.784 nan 8.150 nan 0.000 0.472 210 T N -1.185 113.451 114.554 0.137 0.000 2.901 210 T HA 0.859 5.209 4.350 -0.000 0.000 0.293 210 T C -0.705 174.120 174.700 0.209 0.000 1.084 210 T CA -0.599 61.560 62.100 0.098 0.000 1.008 210 T CB 1.276 70.120 68.868 -0.039 0.000 1.170 210 T HN 1.407 nan 8.240 nan 0.000 0.509 211 F N -0.972 118.977 119.950 -0.003 0.000 2.619 211 F HA 0.882 5.409 4.527 -0.000 0.000 0.308 211 F C -0.365 175.434 175.800 -0.002 0.000 1.097 211 F CA -1.812 56.186 58.000 -0.003 0.000 0.953 211 F CB 0.827 39.825 39.000 -0.003 0.000 1.287 211 F HN 0.913 nan 8.300 nan 0.000 0.446 212 A N 2.509 125.401 122.820 0.120 0.000 2.304 212 A HA 0.508 4.828 4.320 -0.000 0.000 0.271 212 A C 1.165 178.821 177.584 0.120 0.000 1.091 212 A CA -0.707 51.359 52.037 0.048 0.000 0.812 212 A CB 0.479 19.505 19.000 0.043 0.000 1.056 212 A HN 0.988 nan 8.150 nan 0.000 0.489 213 R N 0.562 121.099 120.500 0.061 0.000 2.127 213 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 213 R C 2.356 178.710 176.300 0.091 0.000 1.134 213 R CA 1.821 57.974 56.100 0.088 0.000 0.975 213 R CB -0.271 30.054 30.300 0.042 0.000 0.865 213 R HN 0.916 nan 8.270 nan 0.000 0.447 214 S N -0.442 115.298 115.700 0.068 0.000 2.402 214 S HA -0.096 4.374 4.470 -0.000 0.000 0.229 214 S C 1.891 176.527 174.600 0.060 0.000 1.021 214 S CA 1.511 59.742 58.200 0.052 0.000 0.974 214 S CB -0.254 62.968 63.200 0.036 0.000 0.800 214 S HN 0.169 nan 8.310 nan 0.000 0.484 215 T N 2.847 117.455 114.554 0.089 0.000 2.812 215 T HA 0.089 4.439 4.350 -0.000 0.000 0.264 215 T C 1.681 176.419 174.700 0.063 0.000 1.042 215 T CA 1.187 63.335 62.100 0.081 0.000 1.140 215 T CB -0.587 68.353 68.868 0.120 0.000 0.870 215 T HN 0.316 nan 8.240 nan 0.000 0.445 216 L N 1.895 123.203 121.223 0.142 0.000 2.042 216 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 216 L C 1.821 178.713 176.870 0.037 0.000 1.076 216 L CA 1.919 56.812 54.840 0.089 0.000 0.749 216 L CB -0.778 41.438 42.059 0.262 0.000 0.893 216 L HN 0.097 nan 8.230 nan 0.000 0.432 217 D N -0.330 120.101 120.400 0.052 0.000 2.144 217 D HA -0.178 4.462 4.640 -0.000 0.000 0.199 217 D C 2.142 178.449 176.300 0.012 0.000 0.984 217 D CA 1.270 55.288 54.000 0.029 0.000 0.834 217 D CB 0.002 40.821 40.800 0.031 0.000 0.955 217 D HN 0.453 nan 8.370 nan 0.000 0.465 218 K N 0.257 120.663 120.400 0.011 0.000 2.097 218 K HA -0.039 4.281 4.320 -0.000 0.000 0.205 218 K C 2.347 178.939 176.600 -0.014 0.000 1.050 218 K CA 0.507 56.794 56.287 -0.000 0.000 0.938 218 K CB -0.058 32.444 32.500 0.003 0.000 0.718 218 K HN 0.129 nan 8.250 nan 0.000 0.442 219 L N 0.824 122.029 121.223 -0.030 0.000 2.056 219 L HA -0.182 4.157 4.340 -0.000 0.000 0.207 219 L C 2.320 179.165 176.870 -0.042 0.000 1.078 219 L CA 1.067 55.874 54.840 -0.055 0.000 0.749 219 L CB -0.412 41.578 42.059 -0.114 0.000 0.901 219 L HN 0.164 nan 8.230 nan 0.000 0.433 220 L N -0.588 120.617 121.223 -0.030 0.000 2.056 220 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 220 L C 2.282 179.148 176.870 -0.007 0.000 1.078 220 L CA 1.022 55.853 54.840 -0.016 0.000 0.749 220 L CB -0.619 41.439 42.059 -0.002 0.000 0.901 220 L HN 0.277 nan 8.230 nan 0.000 0.433 221 D N -0.245 120.152 120.400 -0.005 0.000 2.104 221 D HA -0.237 4.403 4.640 -0.000 0.000 0.194 221 D C 2.047 178.344 176.300 -0.005 0.000 0.994 221 D CA 1.378 55.376 54.000 -0.003 0.000 0.830 221 D CB -0.109 40.688 40.800 -0.005 0.000 0.959 221 D HN 0.175 nan 8.370 nan 0.000 0.452 222 M N 1.092 120.687 119.600 -0.008 0.000 2.086 222 M HA -0.103 4.377 4.480 -0.000 0.000 0.261 222 M C 1.956 178.253 176.300 -0.006 0.000 1.067 222 M CA 1.746 57.043 55.300 -0.004 0.000 1.116 222 M CB -0.405 32.192 32.600 -0.004 0.000 1.348 222 M HN -0.020 nan 8.290 nan 0.000 0.407 223 A N 0.076 122.886 122.820 -0.015 0.000 1.883 223 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 223 A C 2.204 179.780 177.584 -0.014 0.000 1.186 223 A CA 1.972 53.996 52.037 -0.021 0.000 0.624 223 A CB -1.235 17.749 19.000 -0.027 0.000 0.822 223 A HN 0.604 nan 8.150 nan 0.000 0.444 224 L N -0.753 120.472 121.223 0.003 0.000 2.046 224 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 224 L C 2.864 179.751 176.870 0.030 0.000 1.077 224 L CA 1.096 55.953 54.840 0.028 0.000 0.747 224 L CB -0.893 41.186 42.059 0.033 0.000 0.896 224 L HN 0.511 nan 8.230 nan 0.000 0.432 225 G N -0.349 108.460 108.800 0.014 0.000 2.446 225 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 225 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 225 G C 1.751 176.655 174.900 0.006 0.000 1.168 225 G CA 0.902 46.009 45.100 0.013 0.000 0.771 225 G HN 0.484 nan 8.290 nan 0.000 0.551 226 A N -0.172 122.640 122.820 -0.015 0.000 1.933 226 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 226 A C 2.556 180.078 177.584 -0.103 0.000 1.175 226 A CA 1.761 53.765 52.037 -0.054 0.000 0.628 226 A CB -0.963 17.996 19.000 -0.069 0.000 0.814 226 A HN 0.429 nan 8.150 nan 0.000 0.444 227 C N -0.266 118.969 119.300 -0.109 0.000 2.422 227 C HA -0.094 4.366 4.460 -0.000 0.000 0.279 227 C C 2.294 177.177 174.990 -0.178 0.000 1.305 227 C CA 0.882 59.747 59.018 -0.255 0.000 1.757 227 C CB -1.200 26.411 27.740 -0.214 0.000 1.962 227 C HN 0.589 nan 8.230 nan 0.000 0.499 228 D N 0.702 121.143 120.400 0.069 0.000 2.106 228 D HA -0.127 4.512 4.640 -0.000 0.000 0.191 228 D C 2.157 178.511 176.300 0.090 0.000 0.997 228 D CA 1.917 56.024 54.000 0.177 0.000 0.834 228 D CB -0.740 40.122 40.800 0.103 0.000 0.956 228 D HN 0.427 nan 8.370 nan 0.000 0.448 229 T N 1.321 115.874 114.554 -0.003 0.000 2.720 229 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 229 T C 2.246 176.904 174.700 -0.070 0.000 1.037 229 T CA 0.603 62.683 62.100 -0.034 0.000 1.144 229 T CB -0.307 68.519 68.868 -0.069 0.000 0.864 229 T HN 0.136 nan 8.240 nan 0.000 0.444 230 L N -0.405 120.718 121.223 -0.166 0.000 2.046 230 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 230 L C 2.362 179.150 176.870 -0.137 0.000 1.077 230 L CA 1.291 56.005 54.840 -0.211 0.000 0.747 230 L CB -0.596 41.263 42.059 -0.333 0.000 0.896 230 L HN 0.200 nan 8.230 nan 0.000 0.432 231 F N 0.213 120.156 119.950 -0.012 0.000 2.134 231 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 231 F C 2.625 178.430 175.800 0.007 0.000 1.097 231 F CA 1.105 59.098 58.000 -0.012 0.000 1.264 231 F CB -1.101 37.880 39.000 -0.032 0.000 1.001 231 F HN 0.019 nan 8.300 nan 0.000 0.479 232 A N 0.084 123.010 122.820 0.176 0.000 1.883 232 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 232 A C 2.477 180.108 177.584 0.078 0.000 1.186 232 A CA 1.976 54.075 52.037 0.104 0.000 0.624 232 A CB -1.367 17.672 19.000 0.064 0.000 0.822 232 A HN 0.307 nan 8.150 nan 0.000 0.444 233 A N -0.778 122.073 122.820 0.052 0.000 1.908 233 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 233 A C 2.142 179.771 177.584 0.076 0.000 1.181 233 A CA 1.828 53.891 52.037 0.043 0.000 0.627 233 A CB -0.628 18.379 19.000 0.012 0.000 0.818 233 A HN 0.676 nan 8.150 nan 0.000 0.445 234 Q N -0.856 119.010 119.800 0.111 0.000 2.050 234 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 234 Q C 2.438 178.526 176.000 0.147 0.000 0.980 234 Q CA 1.570 57.467 55.803 0.156 0.000 0.840 234 Q CB -0.205 28.677 28.738 0.239 0.000 0.898 234 Q HN 0.615 nan 8.270 nan 0.000 0.424 235 R N 0.571 121.156 120.500 0.143 0.000 2.083 235 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 235 R C 1.822 178.171 176.300 0.081 0.000 1.137 235 R CA 1.553 57.720 56.100 0.112 0.000 0.951 235 R CB -0.243 30.115 30.300 0.096 0.000 0.851 235 R HN 0.301 nan 8.270 nan 0.000 0.434 236 D N 0.454 120.896 120.400 0.070 0.000 2.123 236 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 236 D C 1.777 178.107 176.300 0.050 0.000 0.992 236 D CA 1.689 55.720 54.000 0.052 0.000 0.833 236 D CB -0.265 40.560 40.800 0.042 0.000 0.954 236 D HN 0.275 nan 8.370 nan 0.000 0.455 237 A N 0.262 123.117 122.820 0.058 0.000 1.897 237 A HA -0.044 4.276 4.320 -0.000 0.000 0.215 237 A C 2.268 179.882 177.584 0.051 0.000 1.181 237 A CA 0.709 52.776 52.037 0.050 0.000 0.620 237 A CB -0.634 18.398 19.000 0.054 0.000 0.821 237 A HN 0.220 nan 8.150 nan 0.000 0.443 238 L N -0.743 120.521 121.223 0.068 0.000 2.552 238 L HA -0.022 4.318 4.340 -0.000 0.000 0.227 238 L C 2.695 179.603 176.870 0.063 0.000 1.146 238 L CA 0.498 55.379 54.840 0.069 0.000 0.858 238 L CB -0.250 41.862 42.059 0.088 0.000 0.969 238 L HN 0.427 nan 8.230 nan 0.000 0.451 239 A N -0.036 122.817 122.820 0.056 0.000 2.067 239 A HA 0.099 4.419 4.320 -0.000 0.000 0.217 239 A C 1.192 178.802 177.584 0.043 0.000 1.156 239 A CA 0.214 52.280 52.037 0.048 0.000 0.683 239 A CB -0.260 18.765 19.000 0.042 0.000 0.808 239 A HN 0.249 nan 8.150 nan 0.000 0.455 240 L N 1.165 122.412 121.223 0.040 0.000 2.452 240 L HA 0.217 4.557 4.340 -0.000 0.000 0.267 240 L C -1.839 175.058 176.870 0.046 0.000 1.188 240 L CA -1.887 52.973 54.840 0.035 0.000 0.821 240 L CB -0.170 41.904 42.059 0.024 0.000 1.102 240 L HN 0.139 nan 8.230 nan 0.000 0.470 241 P HA -0.113 nan 4.420 nan 0.000 0.269 241 P C -0.867 176.492 177.300 0.097 0.000 1.215 241 P CA -0.173 62.972 63.100 0.075 0.000 0.780 241 P CB 0.309 32.046 31.700 0.061 0.000 0.898 242 Y N 4.465 124.776 120.300 0.017 0.000 2.729 242 Y HA -0.007 4.543 4.550 -0.000 0.000 0.331 242 Y C -0.781 175.134 175.900 0.024 0.000 1.208 242 Y CA -0.833 57.281 58.100 0.023 0.000 1.521 242 Y CB 0.126 38.600 38.460 0.024 0.000 1.233 242 Y HN 0.334 nan 8.280 nan 0.000 0.539 243 P HA 0.062 nan 4.420 nan 0.000 0.231 243 P C 0.683 177.890 177.300 -0.155 0.000 1.168 243 P CA 0.852 63.837 63.100 -0.191 0.000 0.779 243 P CB 0.331 31.908 31.700 -0.205 0.000 0.844 244 G N 0.339 108.969 108.800 -0.284 0.000 2.666 244 G HA2 0.355 4.315 3.960 -0.000 0.000 0.207 244 G HA3 0.355 4.315 3.960 -0.000 0.000 0.207 244 G C -0.766 174.312 174.900 0.296 0.000 1.481 244 G CA -0.237 44.912 45.100 0.082 0.000 1.071 244 G HN -0.031 nan 8.290 nan 0.000 0.572 245 V N 1.159 121.270 119.914 0.328 0.000 2.320 245 V HA 0.264 4.384 4.120 -0.000 0.000 0.268 245 V C 0.171 176.330 176.094 0.108 0.000 1.021 245 V CA -0.441 61.968 62.300 0.183 0.000 0.813 245 V CB 0.616 32.504 31.823 0.107 0.000 1.054 245 V HN 0.450 nan 8.190 nan 0.000 0.444 246 L N 5.371 126.589 121.223 -0.009 0.000 2.573 246 L HA 0.069 4.409 4.340 -0.000 0.000 0.290 246 L C -1.299 175.430 176.870 -0.235 0.000 1.247 246 L CA -0.779 53.901 54.840 -0.266 0.000 0.876 246 L CB -0.186 41.690 42.059 -0.305 0.000 1.123 246 L HN 0.388 nan 8.230 nan 0.000 0.505 247 P HA 0.000 nan 4.420 nan 0.000 0.216 247 P CA 0.000 62.927 63.100 -0.289 0.000 0.800 247 P CB 0.000 31.433 31.700 -0.445 0.000 0.726