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 1g6q_1_4 DATA FIRST_RESID 31 DATA SEQUENCE GIHEEMLQDT VRTLSYRNAI IQNKDLFKDK IVLDVGCGTG ILSMFAAKHG DATA SEQUENCE AKHVIGVDMS SIIEMAKELV ELNGFSDKIT LLRGKLEDVH LPFPKVDIII DATA SEQUENCE SEWMGYFLLY ESMMDTVLYA RDHYLVEGGL IFPDKCSIHL AGLEDSQYKD DATA SEQUENCE EKLNYWQDVY GFDYSPFVPL VLHEPIVDTV ERNNVNTTSD KLIEFDLNTV DATA SEQUENCE KISDLAFKSN FKLTAKRQDM INGIVTWFDI VFPAPKGKRP VEFSTGPHAP DATA SEQUENCE YTHWKQTIFY FPDDLDAETG DTIEGELVCS PNEKNNRDLN IKISYKFESN DATA SEQUENCE GIDGNSRSRK NEGSYLMH 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 31 G HA2 0.000 nan 3.960 nan 0.000 0.244 31 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 31 G C 0.000 174.938 174.900 0.064 0.000 0.946 31 G CA 0.000 45.124 45.100 0.041 0.000 0.502 32 I N 0.531 121.115 120.570 0.024 0.000 3.879 32 I HA -0.515 3.655 4.170 0.000 0.000 0.146 32 I C 2.153 178.219 176.117 -0.085 0.000 0.555 32 I CA 2.358 63.638 61.300 -0.035 0.000 1.142 32 I CB -0.732 37.229 38.000 -0.066 0.000 0.989 32 I HN 0.334 nan 8.210 nan 0.000 0.238 33 H N 0.001 119.029 119.070 -0.070 0.000 2.518 33 H HA -0.207 4.349 4.556 0.000 0.000 0.294 33 H C 2.095 177.366 175.328 -0.095 0.000 1.083 33 H CA 1.887 57.880 56.048 -0.091 0.000 1.264 33 H CB -0.113 29.605 29.762 -0.072 0.000 1.370 33 H HN 0.610 nan 8.280 nan 0.000 0.560 34 E N 1.187 121.400 120.200 0.022 0.000 2.023 34 E HA -0.215 4.135 4.350 0.000 0.000 0.196 34 E C 2.222 178.785 176.600 -0.061 0.000 1.003 34 E CA 1.376 57.768 56.400 -0.013 0.000 0.809 34 E CB -0.031 29.665 29.700 -0.006 0.000 0.755 34 E HN 0.513 nan 8.360 nan 0.000 0.449 35 E N -0.537 119.607 120.200 -0.093 0.000 2.233 35 E HA -0.254 4.096 4.350 0.000 0.000 0.199 35 E C 1.940 178.359 176.600 -0.301 0.000 1.004 35 E CA 1.339 57.651 56.400 -0.146 0.000 0.819 35 E CB 0.026 29.641 29.700 -0.142 0.000 0.738 35 E HN 0.334 nan 8.360 nan 0.000 0.478 36 M N 0.080 119.470 119.600 -0.349 0.000 2.115 36 M HA -0.084 4.396 4.480 0.000 0.000 0.261 36 M C 2.460 178.632 176.300 -0.214 0.000 1.079 36 M CA 1.070 56.111 55.300 -0.433 0.000 1.143 36 M CB -0.689 31.682 32.600 -0.381 0.000 1.332 36 M HN 0.225 nan 8.290 nan 0.000 0.421 37 L N -0.567 120.592 121.223 -0.107 0.000 2.291 37 L HA -0.141 4.199 4.340 0.000 0.000 0.214 37 L C 2.395 179.255 176.870 -0.015 0.000 1.120 37 L CA 0.803 55.617 54.840 -0.042 0.000 0.799 37 L CB -0.769 41.273 42.059 -0.028 0.000 0.925 37 L HN 0.469 nan 8.230 nan 0.000 0.446 38 Q N 0.402 120.184 119.800 -0.030 0.000 2.369 38 Q HA -0.158 4.182 4.340 0.000 0.000 0.206 38 Q C 0.387 176.396 176.000 0.014 0.000 0.963 38 Q CA 0.460 56.262 55.803 -0.001 0.000 0.894 38 Q CB 0.189 28.926 28.738 -0.002 0.000 0.965 38 Q HN 0.270 nan 8.270 nan 0.000 0.475 39 D N 0.555 120.945 120.400 -0.016 0.000 2.541 39 D HA -0.044 4.596 4.640 0.000 0.000 0.231 39 D C 1.077 177.387 176.300 0.017 0.000 1.163 39 D CA 0.428 54.431 54.000 0.005 0.000 1.077 39 D CB 0.426 41.215 40.800 -0.018 0.000 1.110 39 D HN 0.288 nan 8.370 nan 0.000 0.499 40 T N -0.612 113.958 114.554 0.026 0.000 2.620 40 T HA -0.270 4.080 4.350 0.000 0.000 0.267 40 T C 1.956 176.633 174.700 -0.038 0.000 1.044 40 T CA 1.537 63.647 62.100 0.016 0.000 1.161 40 T CB -0.722 68.157 68.868 0.019 0.000 0.862 40 T HN 0.157 nan 8.240 nan 0.000 0.438 41 V N 2.009 121.869 119.914 -0.089 0.000 3.026 41 V HA -0.068 4.052 4.120 0.000 0.000 0.265 41 V C 2.712 178.463 176.094 -0.573 0.000 1.121 41 V CA 1.826 63.965 62.300 -0.267 0.000 1.142 41 V CB -1.199 30.508 31.823 -0.194 0.000 0.730 41 V HN 0.569 nan 8.190 nan 0.000 0.503 42 R N 0.115 120.497 120.500 -0.197 0.000 2.038 42 R HA -0.051 4.290 4.340 0.000 0.000 0.214 42 R C 2.362 178.829 176.300 0.280 0.000 1.249 42 R CA 1.506 57.650 56.100 0.073 0.000 1.025 42 R CB -0.689 29.782 30.300 0.284 0.000 0.911 42 R HN 0.413 nan 8.270 nan 0.000 0.456 43 T N 2.867 117.539 114.554 0.197 0.000 2.570 43 T HA -0.184 4.166 4.350 0.000 0.000 0.266 43 T C 1.966 176.815 174.700 0.248 0.000 1.071 43 T CA 1.979 64.231 62.100 0.254 0.000 1.172 43 T CB -0.442 68.540 68.868 0.190 0.000 0.864 43 T HN 0.174 nan 8.240 nan 0.000 0.421 44 L N 0.818 122.099 121.223 0.097 0.000 2.046 44 L HA -0.104 4.236 4.340 0.000 0.000 0.208 44 L C 2.947 179.781 176.870 -0.059 0.000 1.077 44 L CA 1.049 55.880 54.840 -0.015 0.000 0.747 44 L CB -0.720 41.315 42.059 -0.040 0.000 0.896 44 L HN 0.265 nan 8.230 nan 0.000 0.432 45 S N -1.016 114.653 115.700 -0.051 0.000 2.387 45 S HA -0.222 4.248 4.470 0.000 0.000 0.230 45 S C 1.845 176.312 174.600 -0.222 0.000 1.035 45 S CA 1.499 59.633 58.200 -0.108 0.000 1.014 45 S CB -0.371 62.758 63.200 -0.119 0.000 0.836 45 S HN 0.347 nan 8.310 nan 0.000 0.466 46 Y N 1.269 121.585 120.300 0.026 0.000 2.184 46 Y HA 0.016 4.566 4.550 0.000 0.000 0.290 46 Y C 2.642 178.496 175.900 -0.076 0.000 1.129 46 Y CA 1.167 59.317 58.100 0.083 0.000 1.144 46 Y CB -0.272 38.407 38.460 0.366 0.000 0.995 46 Y HN 0.082 nan 8.280 nan 0.000 0.513 47 R N 0.747 121.235 120.500 -0.021 0.000 2.103 47 R HA -0.239 4.101 4.340 0.000 0.000 0.234 47 R C 1.715 177.800 176.300 -0.359 0.000 1.132 47 R CA 2.361 58.196 56.100 -0.442 0.000 0.925 47 R CB -0.469 29.347 30.300 -0.807 0.000 0.842 47 R HN 0.312 nan 8.270 nan 0.000 0.430 48 N N 0.471 118.989 118.700 -0.304 0.000 2.205 48 N HA -0.152 4.588 4.740 0.000 0.000 0.186 48 N C 1.520 176.858 175.510 -0.286 0.000 1.015 48 N CA 1.578 54.464 53.050 -0.273 0.000 0.862 48 N CB -0.430 37.927 38.487 -0.217 0.000 0.986 48 N HN 0.401 nan 8.380 nan 0.000 0.429 49 A N 0.528 123.108 122.820 -0.399 0.000 1.969 49 A HA -0.007 4.313 4.320 0.000 0.000 0.218 49 A C 2.186 179.757 177.584 -0.022 0.000 1.169 49 A CA 0.766 52.521 52.037 -0.471 0.000 0.635 49 A CB -0.530 17.680 19.000 -1.316 0.000 0.810 49 A HN 0.219 nan 8.150 nan 0.000 0.445 50 I N -0.312 120.289 120.570 0.052 0.000 2.163 50 I HA -0.224 3.946 4.170 0.000 0.000 0.240 50 I C 2.257 178.198 176.117 -0.295 0.000 1.081 50 I CA 1.187 62.437 61.300 -0.083 0.000 1.353 50 I CB -0.395 37.391 38.000 -0.356 0.000 1.054 50 I HN 0.252 nan 8.210 nan 0.000 0.407 51 I N 0.568 120.924 120.570 -0.356 0.000 2.151 51 I HA -0.387 3.783 4.170 0.000 0.000 0.243 51 I C 2.741 178.752 176.117 -0.177 0.000 1.080 51 I CA 1.732 62.815 61.300 -0.362 0.000 1.339 51 I CB -0.478 37.288 38.000 -0.390 0.000 1.039 51 I HN 0.395 nan 8.210 nan 0.000 0.409 52 Q N 0.972 120.704 119.800 -0.113 0.000 2.234 52 Q HA -0.208 4.132 4.340 0.000 0.000 0.206 52 Q C 1.241 177.265 176.000 0.039 0.000 0.980 52 Q CA 1.487 57.265 55.803 -0.042 0.000 0.869 52 Q CB 0.034 28.740 28.738 -0.054 0.000 0.912 52 Q HN 0.561 nan 8.270 nan 0.000 0.436 53 N N 0.046 118.814 118.700 0.115 0.000 2.203 53 N HA -0.002 4.738 4.740 0.000 0.000 0.207 53 N C 0.775 176.440 175.510 0.259 0.000 1.130 53 N CA -0.003 53.203 53.050 0.261 0.000 0.861 53 N CB 0.309 39.134 38.487 0.564 0.000 1.005 53 N HN 0.244 nan 8.380 nan 0.000 0.507 54 K N 1.984 122.423 120.400 0.065 0.000 2.052 54 K HA -0.227 4.093 4.320 0.000 0.000 0.215 54 K C 0.573 177.270 176.600 0.163 0.000 1.053 54 K CA 2.085 58.404 56.287 0.052 0.000 0.934 54 K CB 0.021 32.508 32.500 -0.022 0.000 0.717 54 K HN -0.023 nan 8.250 nan 0.000 0.450 55 D N 0.092 120.566 120.400 0.124 0.000 2.265 55 D HA -0.155 4.485 4.640 0.000 0.000 0.208 55 D C 1.406 177.790 176.300 0.141 0.000 0.977 55 D CA 0.731 54.800 54.000 0.115 0.000 0.871 55 D CB 0.057 40.906 40.800 0.081 0.000 0.925 55 D HN 0.151 nan 8.370 nan 0.000 0.485 56 L N -1.045 120.296 121.223 0.196 0.000 2.567 56 L HA 0.215 4.555 4.340 0.000 0.000 0.225 56 L C 0.854 177.835 176.870 0.185 0.000 1.119 56 L CA 0.798 55.747 54.840 0.180 0.000 0.871 56 L CB -0.177 41.998 42.059 0.193 0.000 1.036 56 L HN -0.070 nan 8.230 nan 0.000 0.459 57 F N -0.338 119.640 119.950 0.046 0.000 2.387 57 F HA 0.053 4.580 4.527 0.000 0.000 0.294 57 F C 2.161 177.976 175.800 0.025 0.000 1.093 57 F CA 0.697 58.708 58.000 0.019 0.000 1.420 57 F CB -0.347 38.659 39.000 0.010 0.000 1.086 57 F HN 0.010 nan 8.300 nan 0.000 0.531 58 K N 0.415 120.943 120.400 0.214 0.000 2.485 58 K HA -0.318 4.002 4.320 0.000 0.000 0.213 58 K C 0.299 176.955 176.600 0.093 0.000 0.682 58 K CA 2.528 58.894 56.287 0.131 0.000 0.892 58 K CB -0.604 31.957 32.500 0.102 0.000 0.376 58 K HN 0.098 nan 8.250 nan 0.000 0.994 59 D N 1.044 121.483 120.400 0.065 0.000 2.706 59 D HA 0.085 4.725 4.640 0.000 0.000 0.236 59 D C -0.345 175.974 176.300 0.032 0.000 1.231 59 D CA 0.272 54.303 54.000 0.051 0.000 0.828 59 D CB 0.440 41.267 40.800 0.045 0.000 1.015 59 D HN 0.147 nan 8.370 nan 0.000 0.484 60 K N 0.361 120.772 120.400 0.019 0.000 2.306 60 K HA 0.527 4.847 4.320 0.000 0.000 0.236 60 K C -0.166 176.402 176.600 -0.053 0.000 1.013 60 K CA -0.914 55.357 56.287 -0.028 0.000 0.857 60 K CB 2.185 34.641 32.500 -0.073 0.000 1.214 60 K HN -0.013 nan 8.250 nan 0.000 0.449 61 I N 1.297 121.809 120.570 -0.098 0.000 2.404 61 I HA 0.263 4.433 4.170 0.000 0.000 0.293 61 I C -0.704 175.308 176.117 -0.175 0.000 0.992 61 I CA -0.949 60.266 61.300 -0.142 0.000 1.149 61 I CB 1.399 39.293 38.000 -0.177 0.000 1.315 61 I HN 0.312 nan 8.210 nan 0.000 0.446 62 V N 5.702 125.520 119.914 -0.160 0.000 2.881 62 V HA 0.603 4.723 4.120 0.000 0.000 0.316 62 V C -0.719 175.321 176.094 -0.090 0.000 1.070 62 V CA -0.874 61.345 62.300 -0.136 0.000 0.976 62 V CB 1.839 33.617 31.823 -0.076 0.000 1.038 62 V HN 0.656 nan 8.190 nan 0.000 0.446 63 L N 1.820 123.018 121.223 -0.041 0.000 2.406 63 L HA 0.527 4.867 4.340 0.000 0.000 0.270 63 L C -0.941 175.959 176.870 0.050 0.000 0.982 63 L CA -0.313 54.528 54.840 0.001 0.000 0.843 63 L CB 1.683 43.755 42.059 0.022 0.000 1.225 63 L HN 0.897 nan 8.230 nan 0.000 0.412 64 D N 4.149 124.575 120.400 0.043 0.000 2.558 64 D HA 0.135 4.775 4.640 0.000 0.000 0.221 64 D C -0.193 176.151 176.300 0.073 0.000 1.143 64 D CA -0.106 53.931 54.000 0.061 0.000 1.010 64 D CB 0.341 41.155 40.800 0.023 0.000 1.068 64 D HN 0.114 nan 8.370 nan 0.000 0.511 65 V N 2.234 122.213 119.914 0.108 0.000 2.585 65 V HA 0.353 4.473 4.120 0.000 0.000 0.296 65 V C 1.690 177.860 176.094 0.127 0.000 1.035 65 V CA 0.487 62.858 62.300 0.118 0.000 1.084 65 V CB 0.803 32.708 31.823 0.136 0.000 0.953 65 V HN 0.765 nan 8.190 nan 0.000 0.483 66 G N 3.183 112.044 108.800 0.102 0.000 2.176 66 G HA2 -0.279 3.681 3.960 0.000 0.000 0.252 66 G HA3 -0.279 3.681 3.960 0.000 0.000 0.252 66 G C 0.476 175.426 174.900 0.083 0.000 1.024 66 G CA -0.065 45.097 45.100 0.103 0.000 0.755 66 G HN 1.145 nan 8.290 nan 0.000 0.507 67 C N 1.747 121.081 119.300 0.057 0.000 2.346 67 C HA 0.386 4.846 4.460 0.000 0.000 0.417 67 C C 1.993 177.006 174.990 0.038 0.000 1.434 67 C CA 0.604 59.638 59.018 0.027 0.000 1.404 67 C CB -1.386 26.354 27.740 0.001 0.000 2.522 67 C HN 1.238 nan 8.230 nan 0.000 0.625 68 G N 4.507 113.342 108.800 0.058 0.000 3.397 68 G HA2 0.349 4.309 3.960 0.000 0.000 0.248 68 G HA3 0.349 4.309 3.960 0.000 0.000 0.248 68 G C 1.063 176.022 174.900 0.099 0.000 1.284 68 G CA 0.779 45.973 45.100 0.157 0.000 1.570 68 G HN 1.648 nan 8.290 nan 0.000 0.587 69 T N -6.233 108.287 114.554 -0.057 0.000 5.303 69 T HA -0.098 4.252 4.350 0.000 0.000 0.267 69 T C 1.841 176.464 174.700 -0.130 0.000 2.219 69 T CA 1.068 63.089 62.100 -0.132 0.000 3.807 69 T CB -1.510 67.282 68.868 -0.125 0.000 0.204 69 T HN 2.082 nan 8.240 nan 0.000 0.663 70 G N 1.696 110.420 108.800 -0.127 0.000 2.316 70 G HA2 -0.203 3.757 3.960 0.000 0.000 0.203 70 G HA3 -0.203 3.757 3.960 0.000 0.000 0.203 70 G C 1.080 175.830 174.900 -0.250 0.000 0.999 70 G CA 0.458 45.459 45.100 -0.164 0.000 0.649 70 G HN 1.532 nan 8.290 nan 0.000 0.489 71 I N 0.989 121.368 120.570 -0.318 0.000 2.181 71 I HA -0.186 3.984 4.170 0.000 0.000 0.247 71 I C 2.402 178.265 176.117 -0.424 0.000 1.081 71 I CA 2.257 63.225 61.300 -0.554 0.000 1.340 71 I CB -1.669 35.939 38.000 -0.654 0.000 1.036 71 I HN 0.384 nan 8.210 nan 0.000 0.417 72 L N 0.478 121.595 121.223 -0.176 0.000 2.201 72 L HA -0.135 4.205 4.340 0.000 0.000 0.212 72 L C 2.851 179.730 176.870 0.014 0.000 1.105 72 L CA 1.542 56.383 54.840 0.000 0.000 0.775 72 L CB -0.594 41.473 42.059 0.013 0.000 0.913 72 L HN 0.398 nan 8.230 nan 0.000 0.440 73 S N -0.616 115.038 115.700 -0.077 0.000 2.388 73 S HA -0.084 4.386 4.470 0.000 0.000 0.223 73 S C 1.998 176.483 174.600 -0.192 0.000 1.034 73 S CA 0.640 58.786 58.200 -0.090 0.000 0.963 73 S CB 0.076 63.214 63.200 -0.103 0.000 0.827 73 S HN 0.231 nan 8.310 nan 0.000 0.481 74 M N 0.047 119.437 119.600 -0.351 0.000 2.062 74 M HA -0.033 4.447 4.480 0.000 0.000 0.259 74 M C 1.706 177.798 176.300 -0.346 0.000 1.076 74 M CA 1.627 56.539 55.300 -0.646 0.000 1.122 74 M CB -0.416 31.731 32.600 -0.755 0.000 1.312 74 M HN 0.361 nan 8.290 nan 0.000 0.412 75 F N 0.534 120.377 119.950 -0.179 0.000 2.115 75 F HA -0.262 4.265 4.527 0.000 0.000 0.300 75 F C 2.661 178.476 175.800 0.024 0.000 1.092 75 F CA 1.389 59.378 58.000 -0.019 0.000 1.245 75 F CB -1.731 37.284 39.000 0.025 0.000 0.995 75 F HN 0.214 nan 8.300 nan 0.000 0.481 76 A N -0.029 122.885 122.820 0.156 0.000 1.845 76 A HA -0.047 4.273 4.320 0.000 0.000 0.215 76 A C 2.521 180.168 177.584 0.105 0.000 1.195 76 A CA 2.193 54.288 52.037 0.097 0.000 0.616 76 A CB -1.412 17.715 19.000 0.212 0.000 0.832 76 A HN 0.311 nan 8.150 nan 0.000 0.443 77 A N -0.195 122.650 122.820 0.041 0.000 1.873 77 A HA -0.260 4.060 4.320 0.000 0.000 0.218 77 A C 2.113 179.730 177.584 0.054 0.000 1.193 77 A CA 2.246 54.305 52.037 0.036 0.000 0.629 77 A CB -0.610 18.374 19.000 -0.026 0.000 0.826 77 A HN 0.544 nan 8.150 nan 0.000 0.447 78 K N -0.820 119.595 120.400 0.026 0.000 2.520 78 K HA -0.175 4.145 4.320 0.000 0.000 0.197 78 K C -0.278 176.038 176.600 -0.473 0.000 1.044 78 K CA 1.214 57.433 56.287 -0.113 0.000 0.938 78 K CB -0.249 32.172 32.500 -0.131 0.000 0.767 78 K HN 0.765 nan 8.250 nan 0.000 0.481 79 H N -1.427 117.664 119.070 0.035 0.000 2.355 79 H HA 0.218 4.774 4.556 0.000 0.000 0.232 79 H C 0.648 175.991 175.328 0.025 0.000 1.422 79 H CA 0.019 56.059 56.048 -0.014 0.000 1.261 79 H CB 1.089 30.774 29.762 -0.127 0.000 1.595 79 H HN 0.358 nan 8.280 nan 0.000 0.529 80 G N 1.254 110.115 108.800 0.101 0.000 2.900 80 G HA2 -0.390 3.570 3.960 0.000 0.000 0.223 80 G HA3 -0.390 3.570 3.960 0.000 0.000 0.223 80 G C 0.938 175.915 174.900 0.127 0.000 1.293 80 G CA -0.212 44.956 45.100 0.113 0.000 0.792 80 G HN 0.791 nan 8.290 nan 0.000 0.527 81 A N 2.153 125.089 122.820 0.193 0.000 2.500 81 A HA 0.355 4.675 4.320 0.000 0.000 0.281 81 A C 1.673 179.312 177.584 0.092 0.000 1.092 81 A CA 1.999 54.141 52.037 0.175 0.000 0.909 81 A CB -0.521 18.654 19.000 0.292 0.000 0.958 81 A HN 1.619 nan 8.150 nan 0.000 0.535 82 K N 1.467 121.913 120.400 0.076 0.000 2.207 82 K HA -0.223 4.097 4.320 0.000 0.000 0.208 82 K C 0.538 177.191 176.600 0.087 0.000 1.046 82 K CA 2.003 58.336 56.287 0.077 0.000 0.929 82 K CB -0.128 32.423 32.500 0.086 0.000 0.720 82 K HN 0.760 nan 8.250 nan 0.000 0.463 83 H N -0.858 118.188 119.070 -0.040 0.000 3.129 83 H HA 0.317 4.873 4.556 0.000 0.000 0.342 83 H C -1.896 173.314 175.328 -0.196 0.000 1.092 83 H CA -0.702 55.284 56.048 -0.102 0.000 1.310 83 H CB 2.017 31.668 29.762 -0.185 0.000 1.932 83 H HN -0.007 nan 8.280 nan 0.000 0.507 84 V N 5.588 125.420 119.914 -0.137 0.000 2.919 84 V HA 0.594 4.714 4.120 0.000 0.000 0.316 84 V C -0.746 175.344 176.094 -0.006 0.000 1.077 84 V CA -0.579 61.675 62.300 -0.076 0.000 0.977 84 V CB 2.075 33.861 31.823 -0.061 0.000 1.039 84 V HN 0.572 nan 8.190 nan 0.000 0.441 85 I N 3.933 124.481 120.570 -0.036 0.000 2.465 85 I HA 0.732 4.902 4.170 0.000 0.000 0.291 85 I C 0.385 176.506 176.117 0.007 0.000 1.014 85 I CA -0.015 61.293 61.300 0.013 0.000 1.093 85 I CB 1.905 39.889 38.000 -0.027 0.000 1.267 85 I HN 0.723 nan 8.210 nan 0.000 0.431 86 G N 4.875 113.685 108.800 0.017 0.000 2.513 86 G HA2 0.670 4.630 3.960 0.000 0.000 0.317 86 G HA3 0.670 4.630 3.960 0.000 0.000 0.317 86 G C -1.418 173.491 174.900 0.016 0.000 1.277 86 G CA -0.546 44.559 45.100 0.009 0.000 0.955 86 G HN 0.331 nan 8.290 nan 0.000 0.484 87 V N 2.088 122.018 119.914 0.027 0.000 2.378 87 V HA 0.511 4.631 4.120 0.000 0.000 0.288 87 V C -1.007 175.107 176.094 0.033 0.000 1.016 87 V CA -0.534 61.785 62.300 0.032 0.000 0.840 87 V CB 1.542 33.395 31.823 0.050 0.000 0.994 87 V HN 0.878 nan 8.190 nan 0.000 0.431 88 D N 4.611 125.025 120.400 0.022 0.000 2.890 88 D HA 0.416 5.056 4.640 0.000 0.000 0.233 88 D C 0.161 176.472 176.300 0.018 0.000 1.306 88 D CA -0.573 53.443 54.000 0.025 0.000 0.929 88 D CB 1.635 42.446 40.800 0.018 0.000 1.512 88 D HN 0.560 nan 8.370 nan 0.000 0.568 89 M N 2.419 122.032 119.600 0.022 0.000 3.706 89 M HA 0.397 4.877 4.480 0.000 0.000 0.204 89 M C -0.432 175.879 176.300 0.018 0.000 1.455 89 M CA -0.302 55.007 55.300 0.015 0.000 1.659 89 M CB -0.078 32.528 32.600 0.010 0.000 1.076 89 M HN 0.128 nan 8.290 nan 0.000 0.577 90 S N -0.655 115.053 115.700 0.013 0.000 2.567 90 S HA 0.362 4.832 4.470 0.000 0.000 0.270 90 S C 0.437 175.033 174.600 -0.007 0.000 1.152 90 S CA -0.623 57.584 58.200 0.013 0.000 0.835 90 S CB 1.742 64.963 63.200 0.035 0.000 1.115 90 S HN 0.422 nan 8.310 nan 0.000 0.459 91 S N 2.143 117.837 115.700 -0.010 0.000 2.488 91 S HA -0.072 4.398 4.470 0.000 0.000 0.246 91 S C 1.819 176.388 174.600 -0.052 0.000 0.992 91 S CA 0.799 58.985 58.200 -0.023 0.000 0.963 91 S CB -0.477 62.713 63.200 -0.017 0.000 0.754 91 S HN 0.623 nan 8.310 nan 0.000 0.519 92 I N 1.664 122.186 120.570 -0.081 0.000 2.264 92 I HA -0.181 3.989 4.170 0.000 0.000 0.248 92 I C 1.963 178.011 176.117 -0.114 0.000 1.111 92 I CA 1.243 62.449 61.300 -0.157 0.000 1.382 92 I CB -1.308 36.522 38.000 -0.283 0.000 1.060 92 I HN 0.344 nan 8.210 nan 0.000 0.418 93 I N 0.014 120.543 120.570 -0.067 0.000 2.567 93 I HA -0.159 4.011 4.170 0.000 0.000 0.257 93 I C 2.130 178.223 176.117 -0.040 0.000 1.184 93 I CA 1.167 62.438 61.300 -0.048 0.000 1.451 93 I CB -1.082 36.904 38.000 -0.023 0.000 1.089 93 I HN 0.067 nan 8.210 nan 0.000 0.441 94 E N 0.751 120.929 120.200 -0.037 0.000 2.153 94 E HA -0.214 4.136 4.350 0.000 0.000 0.194 94 E C 2.032 178.611 176.600 -0.036 0.000 0.988 94 E CA 1.365 57.748 56.400 -0.028 0.000 0.811 94 E CB -0.474 29.212 29.700 -0.023 0.000 0.746 94 E HN 0.559 nan 8.360 nan 0.000 0.466 95 M N 1.247 120.813 119.600 -0.056 0.000 2.077 95 M HA -0.030 4.450 4.480 0.000 0.000 0.261 95 M C 2.165 178.428 176.300 -0.060 0.000 1.070 95 M CA 1.892 57.154 55.300 -0.063 0.000 1.125 95 M CB -0.744 31.799 32.600 -0.095 0.000 1.339 95 M HN 0.019 nan 8.290 nan 0.000 0.409 96 A N 0.165 122.940 122.820 -0.073 0.000 1.927 96 A HA -0.278 4.042 4.320 0.000 0.000 0.220 96 A C 2.190 179.749 177.584 -0.042 0.000 1.185 96 A CA 2.429 54.424 52.037 -0.070 0.000 0.639 96 A CB -0.876 18.081 19.000 -0.073 0.000 0.820 96 A HN 0.664 nan 8.150 nan 0.000 0.451 97 K N -0.841 119.544 120.400 -0.025 0.000 2.063 97 K HA -0.193 4.127 4.320 0.000 0.000 0.208 97 K C 2.161 178.764 176.600 0.004 0.000 1.048 97 K CA 1.616 57.900 56.287 -0.004 0.000 0.928 97 K CB -0.151 32.349 32.500 0.001 0.000 0.713 97 K HN 0.717 nan 8.250 nan 0.000 0.442 98 E N 1.022 121.219 120.200 -0.005 0.000 2.072 98 E HA -0.162 4.188 4.350 0.000 0.000 0.191 98 E C 1.986 178.592 176.600 0.010 0.000 0.985 98 E CA 0.773 57.173 56.400 0.001 0.000 0.801 98 E CB 0.027 29.721 29.700 -0.009 0.000 0.750 98 E HN 0.184 nan 8.360 nan 0.000 0.452 99 L N 0.212 121.435 121.223 -0.000 0.000 2.012 99 L HA -0.221 4.119 4.340 0.000 0.000 0.210 99 L C 2.548 179.459 176.870 0.069 0.000 1.073 99 L CA 0.908 55.754 54.840 0.010 0.000 0.748 99 L CB -0.569 41.470 42.059 -0.033 0.000 0.891 99 L HN 0.096 nan 8.230 nan 0.000 0.431 100 V N -0.129 119.823 119.914 0.064 0.000 2.546 100 V HA -0.301 3.819 4.120 0.000 0.000 0.254 100 V C 2.531 178.735 176.094 0.183 0.000 1.076 100 V CA 2.068 64.462 62.300 0.157 0.000 1.087 100 V CB -0.375 31.488 31.823 0.067 0.000 0.674 100 V HN 0.465 nan 8.190 nan 0.000 0.470 101 E N -0.219 120.035 120.200 0.090 0.000 2.086 101 E HA -0.115 4.235 4.350 0.000 0.000 0.190 101 E C 1.863 178.484 176.600 0.035 0.000 0.975 101 E CA 0.719 57.150 56.400 0.051 0.000 0.813 101 E CB -0.352 29.366 29.700 0.029 0.000 0.768 101 E HN 0.388 nan 8.360 nan 0.000 0.457 102 L N 0.783 122.030 121.223 0.039 0.000 2.265 102 L HA -0.033 4.307 4.340 0.000 0.000 0.215 102 L C 0.854 177.735 176.870 0.019 0.000 1.117 102 L CA 1.632 56.486 54.840 0.022 0.000 0.782 102 L CB -0.350 41.722 42.059 0.021 0.000 0.914 102 L HN 0.094 nan 8.230 nan 0.000 0.441 103 N N -1.203 117.535 118.700 0.064 0.000 2.389 103 N HA 0.303 5.043 4.740 0.000 0.000 0.260 103 N C 1.001 176.341 175.510 -0.284 0.000 1.191 103 N CA 0.585 53.638 53.050 0.006 0.000 0.885 103 N CB 0.315 38.942 38.487 0.234 0.000 1.162 103 N HN 0.364 nan 8.380 nan 0.000 0.512 104 G N 0.818 109.502 108.800 -0.194 0.000 3.444 104 G HA2 -0.440 3.520 3.960 0.000 0.000 0.222 104 G HA3 -0.440 3.520 3.960 0.000 0.000 0.222 104 G C 0.914 175.688 174.900 -0.209 0.000 1.358 104 G CA 0.455 45.391 45.100 -0.273 0.000 0.880 104 G HN 0.338 nan 8.290 nan 0.000 0.555 105 F N 2.821 122.748 119.950 -0.038 0.000 2.090 105 F HA -0.265 4.261 4.527 -0.000 0.000 0.288 105 F C 3.006 178.778 175.800 -0.047 0.000 1.031 105 F CA 2.887 60.858 58.000 -0.049 0.000 1.315 105 F CB -1.330 37.636 39.000 -0.056 0.000 1.043 105 F HN 0.825 nan 8.300 nan 0.000 0.496 106 S N 0.626 116.410 115.700 0.141 0.000 2.457 106 S HA -0.432 4.038 4.470 0.000 0.000 0.269 106 S C 1.794 176.439 174.600 0.075 0.000 1.139 106 S CA 2.042 60.295 58.200 0.087 0.000 1.176 106 S CB -1.426 61.805 63.200 0.053 0.000 1.088 106 S HN 0.734 nan 8.310 nan 0.000 0.443 107 D N 1.251 121.686 120.400 0.059 0.000 2.178 107 D HA -0.145 4.495 4.640 0.000 0.000 0.201 107 D C 1.814 178.134 176.300 0.033 0.000 0.980 107 D CA 1.229 55.273 54.000 0.073 0.000 0.842 107 D CB -0.300 40.534 40.800 0.057 0.000 0.948 107 D HN 0.564 nan 8.370 nan 0.000 0.472 108 K N -0.071 120.286 120.400 -0.071 0.000 2.284 108 K HA 0.212 4.532 4.320 0.000 0.000 0.198 108 K C 0.826 177.121 176.600 -0.509 0.000 1.048 108 K CA 0.208 56.279 56.287 -0.361 0.000 0.987 108 K CB 0.941 33.370 32.500 -0.119 0.000 0.800 108 K HN 0.203 nan 8.250 nan 0.000 0.486 109 I N 1.596 122.084 120.570 -0.136 0.000 2.354 109 I HA 0.090 4.260 4.170 0.000 0.000 0.286 109 I C -0.271 175.890 176.117 0.072 0.000 1.007 109 I CA -0.406 60.863 61.300 -0.052 0.000 1.167 109 I CB 1.762 39.731 38.000 -0.051 0.000 1.320 109 I HN -0.165 nan 8.210 nan 0.000 0.458 110 T N 7.636 122.286 114.554 0.161 0.000 2.794 110 T HA 0.739 5.089 4.350 0.000 0.000 0.280 110 T C -0.633 174.129 174.700 0.104 0.000 0.987 110 T CA -0.247 61.961 62.100 0.180 0.000 0.993 110 T CB 0.576 69.637 68.868 0.322 0.000 0.939 110 T HN 0.345 nan 8.240 nan 0.000 0.449 111 L N 4.881 126.143 121.223 0.064 0.000 2.333 111 L HA 0.835 5.175 4.340 0.000 0.000 0.263 111 L C -1.166 175.719 176.870 0.025 0.000 1.014 111 L CA -1.165 53.694 54.840 0.032 0.000 0.820 111 L CB 2.005 44.069 42.059 0.009 0.000 1.352 111 L HN 0.601 nan 8.230 nan 0.000 0.421 112 L N -0.650 120.582 121.223 0.015 0.000 2.479 112 L HA 0.698 5.038 4.340 0.000 0.000 0.255 112 L C -0.750 176.125 176.870 0.008 0.000 1.026 112 L CA -0.932 53.916 54.840 0.013 0.000 0.842 112 L CB 1.656 43.725 42.059 0.017 0.000 1.444 112 L HN 0.412 nan 8.230 nan 0.000 0.409 113 R N 0.744 121.249 120.500 0.008 0.000 2.220 113 R HA 0.802 5.142 4.340 0.000 0.000 0.340 113 R C -0.190 176.115 176.300 0.010 0.000 1.076 113 R CA 0.687 56.791 56.100 0.007 0.000 0.920 113 R CB 0.085 30.388 30.300 0.005 0.000 1.062 113 R HN 1.340 nan 8.270 nan 0.000 0.469 114 G N 2.565 111.371 108.800 0.009 0.000 2.350 114 G HA2 0.033 3.993 3.960 0.000 0.000 0.305 114 G HA3 0.033 3.993 3.960 0.000 0.000 0.305 114 G C -1.579 173.321 174.900 0.001 0.000 1.479 114 G CA -1.202 43.902 45.100 0.006 0.000 0.949 114 G HN 0.415 nan 8.290 nan 0.000 0.651 115 K N 1.251 121.643 120.400 -0.013 0.000 2.336 115 K HA 0.159 4.479 4.320 0.000 0.000 0.290 115 K C 1.437 178.001 176.600 -0.061 0.000 1.067 115 K CA -0.583 55.681 56.287 -0.039 0.000 0.962 115 K CB 1.461 33.926 32.500 -0.057 0.000 1.008 115 K HN 0.415 nan 8.250 nan 0.000 0.467 116 L N 4.586 125.783 121.223 -0.044 0.000 2.369 116 L HA -0.270 4.070 4.340 0.000 0.000 0.220 116 L C 2.076 178.817 176.870 -0.215 0.000 1.119 116 L CA 1.793 56.623 54.840 -0.017 0.000 0.780 116 L CB -0.647 41.461 42.059 0.081 0.000 0.906 116 L HN 0.711 nan 8.230 nan 0.000 0.442 117 E N -1.158 118.757 120.200 -0.476 0.000 2.147 117 E HA -0.290 4.060 4.350 0.000 0.000 0.199 117 E C 0.461 176.823 176.600 -0.397 0.000 1.005 117 E CA 1.774 57.676 56.400 -0.829 0.000 0.810 117 E CB -0.319 29.110 29.700 -0.452 0.000 0.736 117 E HN 0.619 nan 8.360 nan 0.000 0.460 118 D N -0.165 120.172 120.400 -0.105 0.000 3.407 118 D HA 0.237 4.877 4.640 0.000 0.000 0.291 118 D C -2.011 174.347 176.300 0.096 0.000 1.309 118 D CA -0.155 53.884 54.000 0.065 0.000 0.747 118 D CB 1.441 42.270 40.800 0.048 0.000 1.343 118 D HN 0.088 nan 8.370 nan 0.000 0.631 119 V N 1.049 121.035 119.914 0.119 0.000 2.876 119 V HA 0.600 4.720 4.120 0.000 0.000 0.312 119 V C -1.535 174.631 176.094 0.121 0.000 1.085 119 V CA -0.558 61.804 62.300 0.104 0.000 0.945 119 V CB 2.130 33.981 31.823 0.048 0.000 1.017 119 V HN 0.373 nan 8.190 nan 0.000 0.428 120 H N 4.530 123.631 119.070 0.052 0.000 2.906 120 H HA 0.588 5.144 4.556 0.000 0.000 0.324 120 H C -0.506 174.826 175.328 0.006 0.000 0.973 120 H CA -0.346 55.721 56.048 0.030 0.000 1.321 120 H CB 1.497 31.278 29.762 0.031 0.000 1.535 120 H HN 0.617 nan 8.280 nan 0.000 0.518 121 L N 4.808 126.016 121.223 -0.025 0.000 2.479 121 L HA 0.259 4.599 4.340 0.000 0.000 0.249 121 L C -0.855 176.053 176.870 0.063 0.000 1.178 121 L CA -2.008 52.852 54.840 0.033 0.000 0.811 121 L CB 0.674 42.752 42.059 0.032 0.000 1.187 121 L HN 0.629 nan 8.230 nan 0.000 0.480 122 P HA -0.123 nan 4.420 nan 0.000 0.229 122 P C -0.607 176.370 177.300 -0.539 0.000 1.147 122 P CA 1.224 64.145 63.100 -0.298 0.000 0.766 122 P CB -0.238 31.174 31.700 -0.479 0.000 0.775 123 F N -0.423 119.513 119.950 -0.024 0.000 2.546 123 F HA 0.384 4.911 4.527 0.000 0.000 0.320 123 F C -1.305 174.500 175.800 0.008 0.000 1.076 123 F CA -2.340 55.630 58.000 -0.051 0.000 0.928 123 F CB 1.205 40.138 39.000 -0.112 0.000 1.189 123 F HN -0.316 nan 8.300 nan 0.000 0.465 124 P HA 0.073 nan 4.420 nan 0.000 0.212 124 P C -0.654 176.730 177.300 0.140 0.000 1.163 124 P CA 0.804 64.005 63.100 0.167 0.000 0.892 124 P CB 0.411 32.181 31.700 0.116 0.000 0.766 125 K N -1.243 119.235 120.400 0.130 0.000 2.349 125 K HA 0.684 5.004 4.320 0.000 0.000 0.243 125 K C -1.422 175.204 176.600 0.043 0.000 1.058 125 K CA -0.982 55.374 56.287 0.114 0.000 0.871 125 K CB 1.758 34.327 32.500 0.114 0.000 1.337 125 K HN -0.218 nan 8.250 nan 0.000 0.469 126 V N 0.912 120.854 119.914 0.046 0.000 2.888 126 V HA 0.145 4.265 4.120 0.000 0.000 0.309 126 V C -0.673 175.409 176.094 -0.020 0.000 1.114 126 V CA -0.576 61.716 62.300 -0.013 0.000 0.940 126 V CB 2.057 33.883 31.823 0.006 0.000 1.021 126 V HN 0.964 nan 8.190 nan 0.000 0.426 127 D N 3.406 123.764 120.400 -0.070 0.000 2.277 127 D HA 0.254 4.894 4.640 0.000 0.000 0.209 127 D C 0.087 176.315 176.300 -0.120 0.000 0.970 127 D CA 1.141 55.091 54.000 -0.083 0.000 0.874 127 D CB 1.092 41.831 40.800 -0.101 0.000 0.982 127 D HN 0.343 nan 8.370 nan 0.000 0.504 128 I N 1.963 122.419 120.570 -0.189 0.000 2.499 128 I HA 0.255 4.425 4.170 0.000 0.000 0.288 128 I C -0.459 175.584 176.117 -0.123 0.000 1.048 128 I CA -0.843 60.320 61.300 -0.228 0.000 1.062 128 I CB 2.558 40.172 38.000 -0.642 0.000 1.238 128 I HN -0.175 nan 8.210 nan 0.000 0.426 129 I N 4.924 125.499 120.570 0.009 0.000 2.321 129 I HA 0.566 4.736 4.170 0.000 0.000 0.291 129 I C -0.629 175.597 176.117 0.181 0.000 0.998 129 I CA -0.426 60.921 61.300 0.078 0.000 1.227 129 I CB 1.688 39.747 38.000 0.098 0.000 1.368 129 I HN 0.530 nan 8.210 nan 0.000 0.466 130 I N 5.598 126.273 120.570 0.176 0.000 2.330 130 I HA 0.458 4.628 4.170 0.000 0.000 0.289 130 I C -0.535 175.766 176.117 0.306 0.000 1.001 130 I CA 0.101 61.583 61.300 0.304 0.000 1.193 130 I CB 1.339 39.478 38.000 0.232 0.000 1.345 130 I HN 0.785 nan 8.210 nan 0.000 0.461 131 S N 5.100 121.073 115.700 0.456 0.000 2.575 131 S HA 0.308 4.778 4.470 0.000 0.000 0.278 131 S C -0.416 174.479 174.600 0.491 0.000 1.139 131 S CA -0.546 57.916 58.200 0.437 0.000 0.954 131 S CB 1.520 65.015 63.200 0.492 0.000 1.054 131 S HN 0.696 nan 8.310 nan 0.000 0.483 132 E N 4.800 125.142 120.200 0.238 0.000 2.411 132 E HA 0.178 4.528 4.350 0.000 0.000 0.228 132 E C 1.259 177.977 176.600 0.197 0.000 1.169 132 E CA -0.527 55.959 56.400 0.143 0.000 1.421 132 E CB -0.462 29.218 29.700 -0.034 0.000 1.333 132 E HN 0.775 nan 8.360 nan 0.000 0.434 133 W N 1.503 122.917 121.300 0.190 0.000 2.363 133 W HA -0.085 4.575 4.660 0.000 0.000 0.296 133 W C 0.636 177.223 176.519 0.114 0.000 1.212 133 W CA 0.080 57.499 57.345 0.124 0.000 1.260 133 W CB -1.013 28.490 29.460 0.071 0.000 1.131 133 W HN 0.146 nan 8.180 nan 0.000 0.530 134 M N 2.131 121.421 119.600 -0.517 0.000 2.198 134 M HA 0.610 5.090 4.480 0.000 0.000 0.315 134 M C 0.140 176.427 176.300 -0.021 0.000 1.134 134 M CA 0.403 55.412 55.300 -0.485 0.000 1.171 134 M CB -0.065 31.712 32.600 -1.372 0.000 1.413 134 M HN 0.001 nan 8.290 nan 0.000 0.467 135 G N 0.448 109.209 108.800 -0.065 0.000 2.741 135 G HA2 0.524 4.484 3.960 0.000 0.000 0.293 135 G HA3 0.524 4.484 3.960 0.000 0.000 0.293 135 G C -0.774 174.297 174.900 0.286 0.000 1.457 135 G CA -0.601 44.582 45.100 0.139 0.000 1.098 135 G HN 0.776 nan 8.290 nan 0.000 0.536 136 Y N 0.647 121.300 120.300 0.587 0.000 2.613 136 Y HA -0.349 4.201 4.550 0.000 0.000 0.487 136 Y C 1.595 177.807 175.900 0.521 0.000 0.944 136 Y CA 2.327 60.754 58.100 0.544 0.000 3.280 136 Y CB -1.231 37.501 38.460 0.454 0.000 0.928 136 Y HN 0.653 nan 8.280 nan 0.000 0.580 137 F N 1.506 121.729 119.950 0.456 0.000 2.913 137 F HA 0.324 4.851 4.527 0.000 0.000 0.293 137 F C 1.485 177.406 175.800 0.201 0.000 1.223 137 F CA 0.292 58.501 58.000 0.349 0.000 1.393 137 F CB -0.254 38.955 39.000 0.349 0.000 1.102 137 F HN 0.331 nan 8.300 nan 0.000 0.524 138 L N -0.938 120.207 121.223 -0.131 0.000 3.832 138 L HA -0.398 3.942 4.340 0.000 0.000 0.359 138 L C 0.590 177.350 176.870 -0.184 0.000 2.750 138 L CA 2.085 56.517 54.840 -0.680 0.000 2.342 138 L CB -1.188 40.484 42.059 -0.644 0.000 2.206 138 L HN 0.257 nan 8.230 nan 0.000 0.725 139 L N -0.716 120.560 121.223 0.089 0.000 2.611 139 L HA 0.141 4.481 4.340 0.000 0.000 0.229 139 L C 1.319 178.395 176.870 0.343 0.000 1.137 139 L CA 1.102 56.084 54.840 0.237 0.000 0.901 139 L CB -0.486 41.749 42.059 0.293 0.000 1.098 139 L HN 0.619 nan 8.230 nan 0.000 0.456 140 Y N 1.016 121.486 120.300 0.282 0.000 2.586 140 Y HA -0.009 4.541 4.550 -0.000 0.000 0.240 140 Y C 1.127 177.163 175.900 0.226 0.000 0.998 140 Y CA 0.780 59.055 58.100 0.292 0.000 1.019 140 Y CB -0.098 38.595 38.460 0.388 0.000 1.047 140 Y HN 0.121 nan 8.280 nan 0.000 0.468 141 E N 1.371 121.364 120.200 -0.344 0.000 2.346 141 E HA 0.123 4.473 4.350 0.000 0.000 0.317 141 E C -0.669 175.916 176.600 -0.025 0.000 1.404 141 E CA -0.165 56.071 56.400 -0.274 0.000 1.534 141 E CB -0.137 29.424 29.700 -0.233 0.000 1.309 141 E HN 0.119 nan 8.360 nan 0.000 0.499 142 S N 0.683 116.407 115.700 0.039 0.000 2.565 142 S HA 0.314 4.785 4.470 0.000 0.000 0.290 142 S C 0.709 175.393 174.600 0.140 0.000 1.150 142 S CA -0.607 57.678 58.200 0.141 0.000 1.058 142 S CB 0.849 64.182 63.200 0.221 0.000 1.032 142 S HN 0.343 nan 8.310 nan 0.000 0.510 143 M N 4.207 123.936 119.600 0.215 0.000 2.530 143 M HA 0.134 4.614 4.480 0.000 0.000 0.231 143 M C 1.402 177.775 176.300 0.121 0.000 1.180 143 M CA -0.147 55.250 55.300 0.163 0.000 0.985 143 M CB -0.184 32.527 32.600 0.185 0.000 1.623 143 M HN 0.738 nan 8.290 nan 0.000 0.475 144 M N 1.474 121.145 119.600 0.119 0.000 2.088 144 M HA -0.262 4.218 4.480 0.000 0.000 0.256 144 M C 1.444 177.605 176.300 -0.232 0.000 1.071 144 M CA 2.173 57.338 55.300 -0.224 0.000 1.097 144 M CB -0.363 32.137 32.600 -0.167 0.000 1.315 144 M HN 0.220 nan 8.290 nan 0.000 0.406 145 D N -0.917 119.411 120.400 -0.120 0.000 2.133 145 D HA -0.162 4.478 4.640 0.000 0.000 0.195 145 D C 1.822 178.084 176.300 -0.064 0.000 0.997 145 D CA 2.247 56.187 54.000 -0.100 0.000 0.840 145 D CB -0.387 40.376 40.800 -0.061 0.000 0.947 145 D HN 0.479 nan 8.370 nan 0.000 0.452 146 T N 0.555 115.086 114.554 -0.038 0.000 2.867 146 T HA -0.065 4.285 4.350 0.000 0.000 0.268 146 T C 2.252 176.970 174.700 0.031 0.000 1.057 146 T CA 0.495 62.598 62.100 0.005 0.000 1.136 146 T CB -0.130 68.745 68.868 0.012 0.000 0.874 146 T HN 0.005 nan 8.240 nan 0.000 0.466 147 V N 1.310 121.191 119.914 -0.055 0.000 2.591 147 V HA 0.025 4.146 4.120 0.000 0.000 0.249 147 V C 2.388 178.396 176.094 -0.143 0.000 1.053 147 V CA 0.999 63.240 62.300 -0.100 0.000 1.068 147 V CB -0.659 31.006 31.823 -0.264 0.000 0.689 147 V HN 0.437 nan 8.190 nan 0.000 0.462 148 L N -1.148 119.963 121.223 -0.186 0.000 2.141 148 L HA -0.180 4.160 4.340 0.000 0.000 0.209 148 L C 2.462 179.244 176.870 -0.146 0.000 1.094 148 L CA 1.712 56.446 54.840 -0.177 0.000 0.763 148 L CB -0.686 41.256 42.059 -0.196 0.000 0.908 148 L HN 0.382 nan 8.230 nan 0.000 0.437 149 Y N 0.991 121.161 120.300 -0.218 0.000 2.097 149 Y HA -0.327 4.224 4.550 0.000 0.000 0.282 149 Y C 2.532 178.237 175.900 -0.325 0.000 1.152 149 Y CA 1.493 59.408 58.100 -0.309 0.000 1.136 149 Y CB -0.321 37.982 38.460 -0.261 0.000 0.975 149 Y HN 0.101 nan 8.280 nan 0.000 0.498 150 A N 1.024 123.757 122.820 -0.145 0.000 1.877 150 A HA -0.251 4.069 4.320 0.000 0.000 0.216 150 A C 2.205 179.704 177.584 -0.143 0.000 1.186 150 A CA 2.360 54.337 52.037 -0.099 0.000 0.620 150 A CB -0.801 18.268 19.000 0.114 0.000 0.822 150 A HN 0.653 nan 8.150 nan 0.000 0.443 151 R N -0.256 120.175 120.500 -0.116 0.000 2.096 151 R HA -0.083 4.257 4.340 0.000 0.000 0.235 151 R C 1.183 177.405 176.300 -0.129 0.000 1.127 151 R CA 1.857 57.901 56.100 -0.093 0.000 0.968 151 R CB -0.782 29.469 30.300 -0.082 0.000 0.861 151 R HN 0.342 nan 8.270 nan 0.000 0.440 152 D N -0.198 120.084 120.400 -0.197 0.000 2.264 152 D HA -0.094 4.546 4.640 0.000 0.000 0.208 152 D C 1.364 177.605 176.300 -0.098 0.000 0.966 152 D CA 1.180 55.083 54.000 -0.163 0.000 0.864 152 D CB 0.025 40.707 40.800 -0.196 0.000 0.933 152 D HN 0.583 nan 8.370 nan 0.000 0.499 153 H N -2.239 116.493 119.070 -0.563 0.000 2.501 153 H HA 0.092 4.648 4.556 0.000 0.000 0.281 153 H C 0.851 175.878 175.328 -0.501 0.000 0.988 153 H CA 0.258 55.886 56.048 -0.700 0.000 1.232 153 H CB 0.775 29.747 29.762 -1.316 0.000 1.455 153 H HN 0.152 nan 8.280 nan 0.000 0.501 154 Y N -0.081 120.219 120.300 -0.001 0.000 2.453 154 Y HA 0.175 4.725 4.550 0.000 0.000 0.247 154 Y C 0.090 175.985 175.900 -0.009 0.000 1.124 154 Y CA -0.532 57.572 58.100 0.007 0.000 1.243 154 Y CB 0.958 39.432 38.460 0.024 0.000 1.213 154 Y HN -0.019 nan 8.280 nan 0.000 0.523 155 L N 1.544 122.814 121.223 0.079 0.000 2.349 155 L HA 0.227 4.567 4.340 0.000 0.000 0.275 155 L C 0.792 177.675 176.870 0.021 0.000 1.115 155 L CA -0.719 54.146 54.840 0.042 0.000 0.820 155 L CB 1.179 43.247 42.059 0.015 0.000 1.135 155 L HN 0.133 nan 8.230 nan 0.000 0.445 156 V N 2.980 122.903 119.914 0.015 0.000 2.031 156 V HA 0.059 4.179 4.120 0.000 0.000 0.269 156 V C 1.171 177.266 176.094 0.003 0.000 1.799 156 V CA 0.782 63.087 62.300 0.009 0.000 1.717 156 V CB -1.686 30.139 31.823 0.004 0.000 1.518 156 V HN 1.069 nan 8.190 nan 0.000 0.499 157 E N 2.196 122.394 120.200 -0.002 0.000 4.217 157 E HA -0.341 4.009 4.350 0.000 0.000 0.199 157 E C 1.375 177.975 176.600 -0.000 0.000 1.296 157 E CA 2.422 58.819 56.400 -0.005 0.000 2.222 157 E CB -1.564 28.133 29.700 -0.005 0.000 1.890 157 E HN 0.930 nan 8.360 nan 0.000 0.299 158 G N 1.808 110.610 108.800 0.005 0.000 3.474 158 G HA2 0.496 4.456 3.960 0.000 0.000 0.269 158 G HA3 0.496 4.456 3.960 0.000 0.000 0.269 158 G C 0.236 175.147 174.900 0.018 0.000 1.339 158 G CA 0.430 45.537 45.100 0.011 0.000 1.258 158 G HN 0.454 nan 8.290 nan 0.000 0.560 159 G N -0.167 108.643 108.800 0.016 0.000 2.476 159 G HA2 0.496 4.456 3.960 0.000 0.000 0.286 159 G HA3 0.496 4.456 3.960 0.000 0.000 0.286 159 G C -0.068 174.863 174.900 0.052 0.000 1.177 159 G CA -0.820 44.290 45.100 0.017 0.000 0.870 159 G HN 0.291 nan 8.290 nan 0.000 0.528 160 L N 1.279 122.545 121.223 0.072 0.000 2.281 160 L HA 0.364 4.704 4.340 0.000 0.000 0.285 160 L C -0.052 176.998 176.870 0.301 0.000 1.074 160 L CA -0.224 54.740 54.840 0.207 0.000 0.817 160 L CB 0.838 43.093 42.059 0.326 0.000 1.168 160 L HN 0.250 nan 8.230 nan 0.000 0.434 161 I N 3.550 124.315 120.570 0.325 0.000 2.339 161 I HA 0.298 4.468 4.170 0.000 0.000 0.290 161 I C -0.597 175.839 176.117 0.531 0.000 0.994 161 I CA -0.154 61.355 61.300 0.350 0.000 1.191 161 I CB 1.240 39.334 38.000 0.157 0.000 1.343 161 I HN 0.426 nan 8.210 nan 0.000 0.458 162 F N 8.015 128.148 119.950 0.306 0.000 2.308 162 F HA 0.370 4.897 4.527 0.000 0.000 0.370 162 F C -2.049 174.042 175.800 0.485 0.000 1.100 162 F CA -2.053 56.217 58.000 0.450 0.000 1.108 162 F CB 1.326 40.693 39.000 0.613 0.000 1.293 162 F HN 0.241 nan 8.300 nan 0.000 0.478 163 P HA 0.169 nan 4.420 nan 0.000 0.283 163 P C -0.552 176.771 177.300 0.040 0.000 1.278 163 P CA -0.404 62.584 63.100 -0.187 0.000 0.834 163 P CB 1.893 33.053 31.700 -0.899 0.000 1.150 164 D N -0.566 119.805 120.400 -0.049 0.000 2.355 164 D HA 0.073 4.713 4.640 0.000 0.000 0.206 164 D C -0.037 176.259 176.300 -0.008 0.000 1.010 164 D CA 0.855 54.856 54.000 0.002 0.000 0.875 164 D CB 0.205 41.005 40.800 0.000 0.000 0.966 164 D HN 0.282 nan 8.370 nan 0.000 0.512 165 K N -0.442 119.929 120.400 -0.049 0.000 2.371 165 K HA 0.626 4.946 4.320 0.000 0.000 0.251 165 K C -0.990 175.577 176.600 -0.055 0.000 0.934 165 K CA -0.766 55.501 56.287 -0.033 0.000 0.798 165 K CB 2.787 35.256 32.500 -0.052 0.000 1.204 165 K HN 0.290 nan 8.250 nan 0.000 0.427 166 C N -0.826 118.470 119.300 -0.007 0.000 3.288 166 C HA 0.893 5.353 4.460 0.000 0.000 0.318 166 C C -1.151 173.787 174.990 -0.088 0.000 1.356 166 C CA -0.971 58.026 59.018 -0.034 0.000 1.359 166 C CB 1.087 28.865 27.740 0.064 0.000 1.688 166 C HN 0.864 nan 8.230 nan 0.000 0.467 167 S N 0.574 116.210 115.700 -0.108 0.000 2.543 167 S HA 0.715 5.185 4.470 0.000 0.000 0.273 167 S C -1.008 173.489 174.600 -0.173 0.000 1.152 167 S CA -0.674 57.391 58.200 -0.226 0.000 0.910 167 S CB 0.714 63.809 63.200 -0.176 0.000 1.105 167 S HN 1.646 nan 8.310 nan 0.000 0.465 168 I N 0.118 120.447 120.570 -0.402 0.000 2.359 168 I HA 0.777 4.947 4.170 0.000 0.000 0.294 168 I C -0.843 174.976 176.117 -0.497 0.000 0.987 168 I CA -0.647 60.438 61.300 -0.358 0.000 1.225 168 I CB 0.799 38.496 38.000 -0.505 0.000 1.366 168 I HN 0.644 nan 8.210 nan 0.000 0.466 169 H N 5.508 124.123 119.070 -0.759 0.000 2.710 169 H HA 0.858 5.414 4.556 0.000 0.000 0.361 169 H C -0.401 174.251 175.328 -1.126 0.000 1.175 169 H CA -0.846 54.605 56.048 -0.994 0.000 1.206 169 H CB 2.073 30.990 29.762 -1.409 0.000 1.750 169 H HN 0.792 nan 8.280 nan 0.000 0.553 170 L N -0.868 119.936 121.223 -0.699 0.000 2.568 170 L HA 1.013 5.353 4.340 0.000 0.000 0.257 170 L C -1.535 175.291 176.870 -0.072 0.000 1.024 170 L CA -1.109 53.482 54.840 -0.415 0.000 0.854 170 L CB 2.226 44.081 42.059 -0.341 0.000 1.460 170 L HN 0.781 nan 8.230 nan 0.000 0.409 171 A N 0.193 123.117 122.820 0.174 0.000 2.602 171 A HA 0.850 5.170 4.320 0.000 0.000 0.290 171 A C -0.440 177.231 177.584 0.146 0.000 1.114 171 A CA -0.179 51.994 52.037 0.228 0.000 0.683 171 A CB 1.142 20.365 19.000 0.371 0.000 1.281 171 A HN 1.218 nan 8.150 nan 0.000 0.416 172 G N -0.912 107.964 108.800 0.127 0.000 2.476 172 G HA2 0.582 4.542 3.960 0.000 0.000 0.269 172 G HA3 0.582 4.542 3.960 0.000 0.000 0.269 172 G C -0.930 173.990 174.900 0.033 0.000 1.195 172 G CA -0.128 45.010 45.100 0.063 0.000 0.843 172 G HN 1.310 nan 8.290 nan 0.000 0.545 173 L N 0.066 121.274 121.223 -0.025 0.000 2.408 173 L HA 0.533 4.873 4.340 0.000 0.000 0.268 173 L C -0.455 176.413 176.870 -0.004 0.000 0.986 173 L CA -0.870 53.965 54.840 -0.008 0.000 0.820 173 L CB 2.266 44.319 42.059 -0.010 0.000 1.303 173 L HN 0.452 nan 8.230 nan 0.000 0.411 174 E N 2.884 123.093 120.200 0.015 0.000 2.167 174 E HA 0.210 4.560 4.350 0.000 0.000 0.284 174 E C -1.120 175.504 176.600 0.041 0.000 1.016 174 E CA 0.177 56.589 56.400 0.019 0.000 0.817 174 E CB 1.250 30.962 29.700 0.019 0.000 1.080 174 E HN 0.673 nan 8.360 nan 0.000 0.397 175 D N 1.932 122.361 120.400 0.048 0.000 2.615 175 D HA -0.004 4.636 4.640 0.000 0.000 0.274 175 D C 1.310 177.635 176.300 0.042 0.000 1.512 175 D CA 0.553 54.608 54.000 0.093 0.000 0.803 175 D CB 0.333 41.266 40.800 0.221 0.000 1.182 175 D HN 0.406 nan 8.370 nan 0.000 0.473 176 S N 0.073 115.773 115.700 0.001 0.000 2.378 176 S HA -0.370 4.100 4.470 0.000 0.000 0.229 176 S C 1.946 176.542 174.600 -0.007 0.000 1.052 176 S CA 1.730 59.915 58.200 -0.024 0.000 1.084 176 S CB -0.318 62.877 63.200 -0.010 0.000 0.950 176 S HN 0.212 nan 8.310 nan 0.000 0.440 177 Q N 0.656 120.474 119.800 0.031 0.000 2.020 177 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 177 Q C 1.971 178.027 176.000 0.094 0.000 0.982 177 Q CA 2.180 58.011 55.803 0.047 0.000 0.838 177 Q CB -0.987 27.779 28.738 0.047 0.000 0.899 177 Q HN 0.822 nan 8.270 nan 0.000 0.423 178 Y N 0.490 120.775 120.300 -0.024 0.000 2.145 178 Y HA -0.257 4.293 4.550 -0.000 0.000 0.286 178 Y C 2.300 178.184 175.900 -0.028 0.000 1.145 178 Y CA 1.985 60.078 58.100 -0.011 0.000 1.148 178 Y CB -0.086 38.386 38.460 0.020 0.000 0.981 178 Y HN 0.158 nan 8.280 nan 0.000 0.507 179 K N 0.172 120.458 120.400 -0.189 0.000 2.063 179 K HA -0.227 4.093 4.320 0.000 0.000 0.208 179 K C 1.537 178.018 176.600 -0.198 0.000 1.048 179 K CA 2.059 58.123 56.287 -0.371 0.000 0.928 179 K CB -0.254 31.883 32.500 -0.606 0.000 0.713 179 K HN 0.348 nan 8.250 nan 0.000 0.442 180 D N 0.559 120.894 120.400 -0.108 0.000 2.144 180 D HA -0.177 4.463 4.640 0.000 0.000 0.199 180 D C 1.825 178.110 176.300 -0.024 0.000 0.984 180 D CA 0.971 54.940 54.000 -0.052 0.000 0.834 180 D CB 0.011 40.796 40.800 -0.025 0.000 0.955 180 D HN 0.423 nan 8.370 nan 0.000 0.465 181 E N 1.019 121.209 120.200 -0.017 0.000 2.122 181 E HA -0.126 4.224 4.350 0.000 0.000 0.190 181 E C 1.899 178.487 176.600 -0.020 0.000 0.977 181 E CA 0.485 56.885 56.400 0.000 0.000 0.820 181 E CB 0.174 29.895 29.700 0.034 0.000 0.770 181 E HN 0.121 nan 8.360 nan 0.000 0.462 182 K N 0.626 120.973 120.400 -0.088 0.000 2.057 182 K HA -0.091 4.229 4.320 0.000 0.000 0.207 182 K C 2.271 178.914 176.600 0.072 0.000 1.049 182 K CA 1.041 57.269 56.287 -0.100 0.000 0.931 182 K CB -0.068 32.249 32.500 -0.305 0.000 0.714 182 K HN 0.167 nan 8.250 nan 0.000 0.440 183 L N 0.771 122.035 121.223 0.068 0.000 2.478 183 L HA -0.045 4.295 4.340 0.000 0.000 0.223 183 L C 2.215 179.196 176.870 0.185 0.000 1.140 183 L CA 0.431 55.384 54.840 0.189 0.000 0.842 183 L CB -0.385 41.719 42.059 0.075 0.000 0.953 183 L HN 0.346 nan 8.230 nan 0.000 0.452 184 N N -0.356 118.398 118.700 0.090 0.000 2.376 184 N HA -0.194 4.547 4.740 0.000 0.000 0.177 184 N C 1.957 177.479 175.510 0.020 0.000 1.024 184 N CA 0.375 53.460 53.050 0.058 0.000 0.893 184 N CB 0.187 38.686 38.487 0.020 0.000 0.980 184 N HN 0.217 nan 8.380 nan 0.000 0.439 185 Y N 0.998 121.198 120.300 -0.167 0.000 2.069 185 Y HA -0.262 4.288 4.550 -0.000 0.000 0.278 185 Y C 1.362 177.072 175.900 -0.316 0.000 1.175 185 Y CA 2.029 59.910 58.100 -0.366 0.000 1.134 185 Y CB -0.958 37.097 38.460 -0.674 0.000 0.965 185 Y HN 0.127 nan 8.280 nan 0.000 0.498 186 W N 0.489 121.703 121.300 -0.144 0.000 2.538 186 W HA -0.171 4.489 4.660 0.000 0.000 0.254 186 W C 2.201 178.676 176.519 -0.072 0.000 1.249 186 W CA 0.696 57.954 57.345 -0.145 0.000 1.253 186 W CB -0.296 29.218 29.460 0.090 0.000 1.130 186 W HN 0.138 nan 8.180 nan 0.000 0.618 187 Q N -0.095 119.756 119.800 0.086 0.000 2.224 187 Q HA -0.134 4.206 4.340 0.000 0.000 0.203 187 Q C -0.066 175.930 176.000 -0.007 0.000 0.970 187 Q CA 1.368 57.208 55.803 0.062 0.000 0.865 187 Q CB -0.191 28.564 28.738 0.028 0.000 0.922 187 Q HN 0.278 nan 8.270 nan 0.000 0.445 188 D N -0.647 119.655 120.400 -0.163 0.000 2.330 188 D HA 0.204 4.844 4.640 0.000 0.000 0.249 188 D C -1.522 174.505 176.300 -0.455 0.000 1.306 188 D CA -0.242 53.621 54.000 -0.228 0.000 0.956 188 D CB 0.898 41.573 40.800 -0.208 0.000 1.261 188 D HN -0.309 nan 8.370 nan 0.000 0.544 189 V N 5.535 125.202 119.914 -0.412 0.000 2.294 189 V HA 0.210 4.330 4.120 0.000 0.000 0.272 189 V C -0.136 175.755 176.094 -0.338 0.000 1.027 189 V CA -0.451 61.495 62.300 -0.590 0.000 0.823 189 V CB -0.173 31.139 31.823 -0.852 0.000 1.030 189 V HN 0.684 nan 8.190 nan 0.000 0.457 190 Y N 3.700 123.785 120.300 -0.359 0.000 3.978 190 Y HA -0.280 4.271 4.550 0.000 0.000 0.219 190 Y C 1.659 177.198 175.900 -0.603 0.000 1.153 190 Y CA 1.454 59.333 58.100 -0.369 0.000 1.718 190 Y CB -1.538 36.756 38.460 -0.276 0.000 1.541 190 Y HN 0.937 nan 8.280 nan 0.000 0.640 191 G N -2.418 106.107 108.800 -0.458 0.000 2.278 191 G HA2 -0.251 3.709 3.960 0.000 0.000 0.210 191 G HA3 -0.251 3.709 3.960 0.000 0.000 0.210 191 G C 0.106 174.769 174.900 -0.395 0.000 1.000 191 G CA -0.223 44.594 45.100 -0.471 0.000 0.635 191 G HN 0.364 nan 8.290 nan 0.000 0.495 192 F N 1.680 121.697 119.950 0.112 0.000 2.379 192 F HA 0.541 5.068 4.527 -0.000 0.000 0.332 192 F C 0.457 176.397 175.800 0.232 0.000 1.096 192 F CA -0.976 57.135 58.000 0.186 0.000 1.105 192 F CB 1.064 40.245 39.000 0.301 0.000 1.189 192 F HN -0.103 nan 8.300 nan 0.000 0.515 193 D N 1.807 122.446 120.400 0.398 0.000 2.338 193 D HA 0.006 4.646 4.640 0.000 0.000 0.255 193 D C -0.367 176.176 176.300 0.404 0.000 1.237 193 D CA 0.256 54.439 54.000 0.304 0.000 0.883 193 D CB 0.336 41.251 40.800 0.191 0.000 1.087 193 D HN 0.396 nan 8.370 nan 0.000 0.485 194 Y N 1.816 122.243 120.300 0.211 0.000 2.658 194 Y HA 0.088 4.638 4.550 0.000 0.000 0.276 194 Y C 2.168 178.276 175.900 0.346 0.000 1.167 194 Y CA -0.261 58.030 58.100 0.319 0.000 1.230 194 Y CB 0.118 38.787 38.460 0.348 0.000 1.144 194 Y HN 0.335 nan 8.280 nan 0.000 0.529 195 S N 1.018 116.908 115.700 0.316 0.000 2.428 195 S HA -0.184 4.286 4.470 0.000 0.000 0.240 195 S C -0.607 174.067 174.600 0.124 0.000 1.036 195 S CA 1.582 59.909 58.200 0.211 0.000 1.009 195 S CB -1.002 62.277 63.200 0.132 0.000 0.803 195 S HN 0.443 nan 8.310 nan 0.000 0.486 196 P HA -0.024 nan 4.420 nan 0.000 0.228 196 P C 0.760 177.926 177.300 -0.223 0.000 1.151 196 P CA 0.770 63.813 63.100 -0.096 0.000 0.770 196 P CB -0.240 31.358 31.700 -0.170 0.000 0.786 197 F N -0.791 118.995 119.950 -0.274 0.000 2.407 197 F HA -0.116 4.411 4.527 0.000 0.000 0.299 197 F C 2.358 177.902 175.800 -0.427 0.000 1.097 197 F CA 0.712 58.389 58.000 -0.538 0.000 1.422 197 F CB -1.112 37.134 39.000 -1.256 0.000 1.067 197 F HN -0.259 nan 8.300 nan 0.000 0.539 198 V N 1.349 121.224 119.914 -0.065 0.000 2.231 198 V HA -0.263 3.857 4.120 0.000 0.000 0.248 198 V C -0.168 175.925 176.094 -0.003 0.000 1.054 198 V CA 2.133 64.441 62.300 0.013 0.000 1.015 198 V CB -1.998 29.868 31.823 0.072 0.000 0.638 198 V HN 0.172 nan 8.190 nan 0.000 0.444 199 P HA -0.150 nan 4.420 nan 0.000 0.216 199 P C 1.932 179.273 177.300 0.068 0.000 1.150 199 P CA 1.232 64.361 63.100 0.048 0.000 0.837 199 P CB -0.115 31.629 31.700 0.073 0.000 0.786 200 L N -0.025 121.192 121.223 -0.010 0.000 1.989 200 L HA -0.157 4.183 4.340 0.000 0.000 0.211 200 L C 2.259 179.148 176.870 0.031 0.000 1.071 200 L CA 2.007 56.841 54.840 -0.011 0.000 0.749 200 L CB -1.220 40.762 42.059 -0.128 0.000 0.890 200 L HN -0.209 nan 8.230 nan 0.000 0.431 201 V N -0.527 119.403 119.914 0.026 0.000 2.515 201 V HA -0.252 3.868 4.120 0.000 0.000 0.250 201 V C 2.560 178.691 176.094 0.062 0.000 1.058 201 V CA 1.545 63.892 62.300 0.079 0.000 1.064 201 V CB -0.610 31.302 31.823 0.149 0.000 0.675 201 V HN 0.438 nan 8.190 nan 0.000 0.461 202 L N -0.528 120.684 121.223 -0.019 0.000 2.187 202 L HA -0.183 4.157 4.340 0.000 0.000 0.213 202 L C 2.222 178.900 176.870 -0.320 0.000 1.100 202 L CA 1.264 56.026 54.840 -0.131 0.000 0.765 202 L CB -0.588 41.291 42.059 -0.301 0.000 0.904 202 L HN 0.467 nan 8.230 nan 0.000 0.437 203 H N -1.031 118.121 119.070 0.136 0.000 2.529 203 H HA 0.181 4.737 4.556 0.000 0.000 0.277 203 H C 0.230 175.655 175.328 0.160 0.000 1.004 203 H CA -0.018 56.110 56.048 0.133 0.000 1.167 203 H CB 0.261 30.003 29.762 -0.034 0.000 1.445 203 H HN 0.343 nan 8.280 nan 0.000 0.554 204 E N 2.872 123.147 120.200 0.125 0.000 2.089 204 E HA 0.166 4.516 4.350 0.000 0.000 0.284 204 E C -2.559 173.955 176.600 -0.143 0.000 1.023 204 E CA -2.061 54.343 56.400 0.007 0.000 0.819 204 E CB 1.117 30.824 29.700 0.012 0.000 1.076 204 E HN 0.037 nan 8.360 nan 0.000 0.396 205 P HA 0.129 nan 4.420 nan 0.000 0.281 205 P C -0.350 176.594 177.300 -0.594 0.000 1.286 205 P CA 0.001 62.640 63.100 -0.768 0.000 0.772 205 P CB 0.054 31.069 31.700 -1.142 0.000 0.862 206 I N 0.702 120.933 120.570 -0.564 0.000 2.385 206 I HA 0.434 4.604 4.170 0.000 0.000 0.294 206 I C -0.376 175.547 176.117 -0.322 0.000 0.988 206 I CA -1.097 59.986 61.300 -0.362 0.000 1.265 206 I CB 1.484 39.335 38.000 -0.249 0.000 1.388 206 I HN -0.098 nan 8.210 nan 0.000 0.480 207 V N 5.533 125.292 119.914 -0.258 0.000 2.334 207 V HA 0.391 4.511 4.120 0.000 0.000 0.267 207 V C -0.368 175.666 176.094 -0.100 0.000 1.040 207 V CA 0.294 62.469 62.300 -0.208 0.000 0.866 207 V CB 0.375 31.972 31.823 -0.376 0.000 1.019 207 V HN 0.902 nan 8.190 nan 0.000 0.468 208 D N 2.489 122.860 120.400 -0.048 0.000 2.639 208 D HA 0.392 5.032 4.640 0.000 0.000 0.271 208 D C -0.606 175.706 176.300 0.020 0.000 1.254 208 D CA -0.362 53.636 54.000 -0.003 0.000 0.810 208 D CB 2.156 42.947 40.800 -0.015 0.000 1.351 208 D HN 0.382 nan 8.370 nan 0.000 0.427 209 T N 0.603 115.181 114.554 0.039 0.000 2.723 209 T HA 0.420 4.770 4.350 0.000 0.000 0.297 209 T C 0.102 174.788 174.700 -0.024 0.000 0.925 209 T CA -0.587 61.534 62.100 0.035 0.000 1.030 209 T CB 0.739 69.668 68.868 0.102 0.000 0.905 209 T HN 0.183 nan 8.240 nan 0.000 0.502 210 V N 4.326 124.208 119.914 -0.053 0.000 2.488 210 V HA 0.119 4.239 4.120 0.000 0.000 0.277 210 V C 0.543 176.583 176.094 -0.090 0.000 1.046 210 V CA -0.674 61.583 62.300 -0.072 0.000 0.986 210 V CB 0.206 31.975 31.823 -0.090 0.000 0.989 210 V HN 0.840 nan 8.190 nan 0.000 0.475 211 E N 4.683 124.839 120.200 -0.072 0.000 2.344 211 E HA 0.131 4.481 4.350 0.000 0.000 0.270 211 E C 1.256 177.808 176.600 -0.080 0.000 1.021 211 E CA -0.243 56.115 56.400 -0.070 0.000 0.887 211 E CB 0.331 29.998 29.700 -0.055 0.000 0.997 211 E HN 0.638 nan 8.360 nan 0.000 0.429 212 R N 3.047 123.493 120.500 -0.090 0.000 2.165 212 R HA -0.330 4.010 4.340 0.000 0.000 0.254 212 R C 0.918 177.200 176.300 -0.030 0.000 1.153 212 R CA 2.131 58.187 56.100 -0.074 0.000 0.971 212 R CB -0.691 29.596 30.300 -0.021 0.000 0.878 212 R HN 0.344 nan 8.270 nan 0.000 0.449 213 N N 0.729 119.417 118.700 -0.019 0.000 2.430 213 N HA -0.125 4.615 4.740 0.000 0.000 0.186 213 N C 0.494 176.003 175.510 -0.002 0.000 1.032 213 N CA 1.490 54.537 53.050 -0.005 0.000 0.893 213 N CB -0.279 38.204 38.487 -0.007 0.000 0.957 213 N HN 0.443 nan 8.380 nan 0.000 0.442 214 N N -0.565 118.127 118.700 -0.013 0.000 2.461 214 N HA 0.047 4.787 4.740 0.000 0.000 0.188 214 N C -0.662 174.849 175.510 0.002 0.000 1.134 214 N CA 0.065 53.113 53.050 -0.003 0.000 0.878 214 N CB 0.428 38.912 38.487 -0.005 0.000 0.972 214 N HN -0.016 nan 8.380 nan 0.000 0.456 215 V N 2.317 122.230 119.914 -0.002 0.000 2.455 215 V HA 0.086 4.206 4.120 0.000 0.000 0.273 215 V C 0.785 176.908 176.094 0.049 0.000 1.045 215 V CA -0.151 62.161 62.300 0.020 0.000 0.976 215 V CB 0.702 32.532 31.823 0.012 0.000 0.993 215 V HN 0.502 nan 8.190 nan 0.000 0.475 216 N N 1.999 120.736 118.700 0.061 0.000 2.241 216 N HA 0.109 4.849 4.740 0.000 0.000 0.238 216 N C 0.151 175.715 175.510 0.090 0.000 1.244 216 N CA -0.246 52.845 53.050 0.068 0.000 0.880 216 N CB 1.129 39.648 38.487 0.053 0.000 1.179 216 N HN 0.670 nan 8.380 nan 0.000 0.513 217 T N -1.832 112.790 114.554 0.113 0.000 2.838 217 T HA 0.341 4.691 4.350 0.000 0.000 0.292 217 T C 0.086 174.875 174.700 0.149 0.000 1.113 217 T CA -0.539 61.642 62.100 0.134 0.000 1.008 217 T CB 1.345 70.307 68.868 0.157 0.000 1.259 217 T HN 0.113 nan 8.240 nan 0.000 0.520 218 T N 0.811 115.453 114.554 0.147 0.000 2.930 218 T HA 0.447 4.797 4.350 0.000 0.000 0.306 218 T C 0.505 175.319 174.700 0.190 0.000 1.045 218 T CA -0.578 61.612 62.100 0.150 0.000 1.134 218 T CB -0.038 68.906 68.868 0.126 0.000 0.961 218 T HN 1.019 nan 8.240 nan 0.000 0.545 219 S N 1.761 117.600 115.700 0.232 0.000 2.525 219 S HA 0.456 4.926 4.470 0.000 0.000 0.278 219 S C -0.531 174.179 174.600 0.183 0.000 1.234 219 S CA -0.977 57.394 58.200 0.285 0.000 1.058 219 S CB 1.222 64.739 63.200 0.529 0.000 0.983 219 S HN 0.842 nan 8.310 nan 0.000 0.495 220 D N 0.408 120.863 120.400 0.091 0.000 2.442 220 D HA 0.378 5.018 4.640 0.000 0.000 0.254 220 D C -0.813 175.400 176.300 -0.144 0.000 1.069 220 D CA -0.701 53.312 54.000 0.022 0.000 1.017 220 D CB 1.190 42.041 40.800 0.085 0.000 1.172 220 D HN 0.597 nan 8.370 nan 0.000 0.561 221 K N 1.895 122.174 120.400 -0.201 0.000 2.367 221 K HA 0.280 4.600 4.320 0.000 0.000 0.263 221 K C 0.748 177.169 176.600 -0.298 0.000 1.000 221 K CA -0.395 55.637 56.287 -0.426 0.000 0.891 221 K CB 0.768 33.008 32.500 -0.434 0.000 1.117 221 K HN 0.417 nan 8.250 nan 0.000 0.443 222 L N 3.482 124.502 121.223 -0.339 0.000 2.005 222 L HA -0.003 4.337 4.340 0.000 0.000 0.207 222 L C 0.817 177.515 176.870 -0.287 0.000 1.072 222 L CA 0.969 55.681 54.840 -0.213 0.000 0.744 222 L CB -0.031 41.913 42.059 -0.190 0.000 0.895 222 L HN 0.625 nan 8.230 nan 0.000 0.433 223 I N -2.107 118.164 120.570 -0.498 0.000 3.099 223 I HA 0.297 4.467 4.170 0.000 0.000 0.308 223 I C -1.438 174.248 176.117 -0.717 0.000 1.405 223 I CA -0.680 60.248 61.300 -0.620 0.000 0.953 223 I CB 2.233 39.700 38.000 -0.887 0.000 1.324 223 I HN -0.018 nan 8.210 nan 0.000 0.495 224 E N 2.981 122.757 120.200 -0.706 0.000 2.292 224 E HA 0.542 4.892 4.350 0.000 0.000 0.272 224 E C -2.012 174.231 176.600 -0.594 0.000 0.881 224 E CA -0.471 55.575 56.400 -0.590 0.000 0.754 224 E CB 1.355 30.859 29.700 -0.326 0.000 1.201 224 E HN 0.334 nan 8.360 nan 0.000 0.425 225 F N 1.669 121.520 119.950 -0.165 0.000 2.492 225 F HA 0.367 4.894 4.527 0.000 0.000 0.327 225 F C -0.007 175.732 175.800 -0.103 0.000 1.079 225 F CA -1.043 56.875 58.000 -0.136 0.000 0.967 225 F CB 1.625 40.541 39.000 -0.141 0.000 1.169 225 F HN 0.316 nan 8.300 nan 0.000 0.472 226 D N 2.318 122.801 120.400 0.138 0.000 2.462 226 D HA 0.278 4.918 4.640 0.000 0.000 0.245 226 D C 0.861 177.158 176.300 -0.006 0.000 1.122 226 D CA -0.292 53.732 54.000 0.041 0.000 0.864 226 D CB 0.981 41.789 40.800 0.013 0.000 1.098 226 D HN 0.245 nan 8.370 nan 0.000 0.541 227 L N 3.379 124.577 121.223 -0.040 0.000 2.081 227 L HA -0.191 4.149 4.340 0.000 0.000 0.212 227 L C 1.276 178.092 176.870 -0.089 0.000 1.080 227 L CA 1.484 56.253 54.840 -0.119 0.000 0.754 227 L CB -1.002 40.980 42.059 -0.129 0.000 0.893 227 L HN 0.509 nan 8.230 nan 0.000 0.433 228 N N -0.985 117.689 118.700 -0.043 0.000 2.519 228 N HA -0.128 4.612 4.740 0.000 0.000 0.186 228 N C 1.385 176.872 175.510 -0.038 0.000 1.062 228 N CA 1.512 54.543 53.050 -0.032 0.000 0.910 228 N CB 0.069 38.551 38.487 -0.009 0.000 0.958 228 N HN 0.546 nan 8.380 nan 0.000 0.445 229 T N -5.391 109.138 114.554 -0.042 0.000 2.992 229 T HA 0.139 4.489 4.350 0.000 0.000 0.255 229 T C 0.480 175.150 174.700 -0.050 0.000 0.938 229 T CA -0.364 61.714 62.100 -0.036 0.000 0.895 229 T CB -0.312 68.546 68.868 -0.017 0.000 1.221 229 T HN -0.105 nan 8.240 nan 0.000 0.512 230 V N 4.189 124.060 119.914 -0.072 0.000 2.393 230 V HA 0.221 4.341 4.120 0.000 0.000 0.257 230 V C -0.062 175.946 176.094 -0.144 0.000 1.040 230 V CA -0.373 61.865 62.300 -0.103 0.000 1.097 230 V CB -0.592 31.139 31.823 -0.153 0.000 1.101 230 V HN 0.267 nan 8.190 nan 0.000 0.479 231 K N 7.059 127.402 120.400 -0.096 0.000 2.382 231 K HA 0.126 4.446 4.320 0.000 0.000 0.286 231 K C 1.446 177.984 176.600 -0.103 0.000 1.062 231 K CA 0.092 56.325 56.287 -0.091 0.000 1.000 231 K CB 0.665 33.133 32.500 -0.053 0.000 0.954 231 K HN 0.665 nan 8.250 nan 0.000 0.470 232 I N 1.542 122.039 120.570 -0.122 0.000 3.128 232 I HA -0.582 3.588 4.170 0.000 0.000 0.208 232 I C 2.285 178.355 176.117 -0.078 0.000 0.807 232 I CA 2.359 63.592 61.300 -0.112 0.000 1.159 232 I CB -1.137 36.817 38.000 -0.077 0.000 0.912 232 I HN 0.676 nan 8.210 nan 0.000 0.348 233 S N 0.373 116.048 115.700 -0.041 0.000 2.387 233 S HA -0.243 4.227 4.470 0.000 0.000 0.230 233 S C 1.477 176.085 174.600 0.014 0.000 1.035 233 S CA 1.735 59.930 58.200 -0.008 0.000 1.014 233 S CB -0.639 62.563 63.200 0.002 0.000 0.836 233 S HN 0.472 nan 8.310 nan 0.000 0.466 234 D N 1.936 122.335 120.400 -0.002 0.000 2.271 234 D HA -0.053 4.587 4.640 0.000 0.000 0.207 234 D C 1.736 178.087 176.300 0.086 0.000 0.983 234 D CA 0.817 54.844 54.000 0.045 0.000 0.878 234 D CB -0.399 40.408 40.800 0.011 0.000 0.920 234 D HN 0.454 nan 8.370 nan 0.000 0.479 235 L N 0.216 121.422 121.223 -0.029 0.000 2.291 235 L HA 0.006 4.346 4.340 0.000 0.000 0.214 235 L C 1.356 178.400 176.870 0.290 0.000 1.120 235 L CA 0.259 55.122 54.840 0.039 0.000 0.799 235 L CB -0.252 41.745 42.059 -0.103 0.000 0.925 235 L HN -0.094 nan 8.230 nan 0.000 0.446 236 A N 1.249 124.181 122.820 0.186 0.000 3.063 236 A HA 0.261 4.581 4.320 0.000 0.000 0.263 236 A C 0.072 177.757 177.584 0.169 0.000 1.736 236 A CA -0.572 51.550 52.037 0.142 0.000 1.408 236 A CB -1.398 17.645 19.000 0.071 0.000 1.108 236 A HN 0.291 nan 8.150 nan 0.000 0.621 237 F N -0.453 119.577 119.950 0.133 0.000 2.382 237 F HA 0.593 5.120 4.527 0.000 0.000 0.331 237 F C 0.276 176.137 175.800 0.101 0.000 1.121 237 F CA -0.889 57.184 58.000 0.122 0.000 1.183 237 F CB 0.918 40.003 39.000 0.143 0.000 1.207 237 F HN 0.191 nan 8.300 nan 0.000 0.555 238 K N 2.586 123.113 120.400 0.211 0.000 2.507 238 K HA 0.450 4.770 4.320 0.000 0.000 0.253 238 K C -1.551 175.177 176.600 0.213 0.000 0.969 238 K CA -0.444 55.917 56.287 0.124 0.000 0.908 238 K CB 1.208 33.750 32.500 0.070 0.000 1.127 238 K HN 0.882 nan 8.250 nan 0.000 0.437 239 S N 2.776 118.643 115.700 0.277 0.000 2.500 239 S HA 0.335 4.805 4.470 0.000 0.000 0.301 239 S C -0.868 173.879 174.600 0.245 0.000 1.092 239 S CA -0.798 57.551 58.200 0.248 0.000 1.030 239 S CB 1.398 64.760 63.200 0.270 0.000 1.031 239 S HN 0.630 nan 8.310 nan 0.000 0.483 240 N N 1.538 120.337 118.700 0.164 0.000 2.479 240 N HA 0.701 5.441 4.740 0.000 0.000 0.285 240 N C -0.933 174.691 175.510 0.190 0.000 1.075 240 N CA -0.405 52.717 53.050 0.121 0.000 0.967 240 N CB 0.591 39.092 38.487 0.023 0.000 1.137 240 N HN 0.549 nan 8.380 nan 0.000 0.472 241 F N -0.749 119.225 119.950 0.039 0.000 2.629 241 F HA 0.764 5.291 4.527 0.000 0.000 0.316 241 F C -1.310 174.522 175.800 0.054 0.000 1.081 241 F CA -1.208 56.812 58.000 0.033 0.000 0.954 241 F CB 1.379 40.400 39.000 0.035 0.000 1.337 241 F HN 0.067 nan 8.300 nan 0.000 0.474 242 K N 2.597 123.145 120.400 0.246 0.000 2.565 242 K HA 0.643 4.963 4.320 0.000 0.000 0.249 242 K C -1.720 175.018 176.600 0.229 0.000 0.958 242 K CA -0.356 56.026 56.287 0.158 0.000 0.806 242 K CB 2.196 34.743 32.500 0.077 0.000 1.194 242 K HN 0.713 nan 8.250 nan 0.000 0.434 243 L N 1.844 123.219 121.223 0.253 0.000 2.365 243 L HA 0.614 4.954 4.340 0.000 0.000 0.273 243 L C -0.412 176.572 176.870 0.190 0.000 1.000 243 L CA -0.871 54.107 54.840 0.231 0.000 0.819 243 L CB 2.278 44.507 42.059 0.283 0.000 1.284 243 L HN 0.510 nan 8.230 nan 0.000 0.418 244 T N 1.532 116.181 114.554 0.158 0.000 2.859 244 T HA 0.561 4.911 4.350 0.000 0.000 0.281 244 T C 0.125 174.912 174.700 0.146 0.000 1.005 244 T CA -0.469 61.717 62.100 0.143 0.000 1.025 244 T CB 1.793 70.725 68.868 0.106 0.000 0.977 244 T HN 0.666 nan 8.240 nan 0.000 0.458 245 A N 2.587 125.501 122.820 0.158 0.000 2.451 245 A HA 0.251 4.571 4.320 0.000 0.000 0.266 245 A C 1.113 178.763 177.584 0.109 0.000 1.119 245 A CA -0.153 51.971 52.037 0.145 0.000 0.786 245 A CB 0.092 19.198 19.000 0.177 0.000 1.061 245 A HN 0.916 nan 8.150 nan 0.000 0.503 246 K N 1.095 121.552 120.400 0.095 0.000 2.459 246 K HA 0.032 4.352 4.320 0.000 0.000 0.193 246 K C 0.582 177.220 176.600 0.064 0.000 1.030 246 K CA 0.803 57.136 56.287 0.075 0.000 1.026 246 K CB 0.018 32.560 32.500 0.071 0.000 0.809 246 K HN 0.873 nan 8.250 nan 0.000 0.504 247 R N -0.099 120.441 120.500 0.068 0.000 2.774 247 R HA 0.070 4.410 4.340 0.000 0.000 0.279 247 R C -1.571 174.768 176.300 0.066 0.000 1.022 247 R CA -1.130 55.005 56.100 0.058 0.000 0.855 247 R CB 0.365 30.694 30.300 0.048 0.000 1.279 247 R HN -0.207 nan 8.270 nan 0.000 0.485 248 Q N 2.314 122.150 119.800 0.059 0.000 2.332 248 Q HA 0.392 4.732 4.340 0.000 0.000 0.263 248 Q C -1.120 174.915 176.000 0.059 0.000 0.979 248 Q CA 0.426 56.269 55.803 0.067 0.000 0.885 248 Q CB 1.154 29.927 28.738 0.059 0.000 1.218 248 Q HN 0.623 nan 8.270 nan 0.000 0.405 249 D N 1.496 121.936 120.400 0.066 0.000 2.769 249 D HA 0.301 4.941 4.640 0.000 0.000 0.309 249 D C -1.065 175.260 176.300 0.042 0.000 1.315 249 D CA -0.570 53.459 54.000 0.049 0.000 0.780 249 D CB 1.043 41.867 40.800 0.041 0.000 1.312 249 D HN 0.446 nan 8.370 nan 0.000 0.437 250 M N 1.724 121.339 119.600 0.024 0.000 2.069 250 M HA 0.400 4.880 4.480 0.000 0.000 0.349 250 M C -0.325 175.967 176.300 -0.014 0.000 1.194 250 M CA -0.273 55.031 55.300 0.007 0.000 1.081 250 M CB -0.163 32.441 32.600 0.007 0.000 1.500 250 M HN 0.258 nan 8.290 nan 0.000 0.438 251 I N 3.742 124.283 120.570 -0.047 0.000 2.308 251 I HA 0.108 4.278 4.170 0.000 0.000 0.293 251 I C 0.791 176.891 176.117 -0.028 0.000 1.078 251 I CA -0.004 61.267 61.300 -0.049 0.000 1.292 251 I CB 0.055 38.014 38.000 -0.069 0.000 1.423 251 I HN 0.637 nan 8.210 nan 0.000 0.493 252 N N 4.105 122.773 118.700 -0.053 0.000 2.412 252 N HA 0.229 4.969 4.740 0.000 0.000 0.184 252 N C 0.675 176.081 175.510 -0.174 0.000 1.101 252 N CA -0.002 53.010 53.050 -0.064 0.000 0.881 252 N CB 0.430 38.870 38.487 -0.078 0.000 0.969 252 N HN 0.829 nan 8.380 nan 0.000 0.459 253 G N -0.239 108.239 108.800 -0.536 0.000 2.345 253 G HA2 0.194 4.154 3.960 0.000 0.000 0.285 253 G HA3 0.194 4.154 3.960 0.000 0.000 0.285 253 G C -2.024 172.390 174.900 -0.810 0.000 1.297 253 G CA -0.839 43.575 45.100 -1.143 0.000 0.875 253 G HN -0.116 nan 8.290 nan 0.000 0.506 254 I N 0.442 120.669 120.570 -0.571 0.000 2.493 254 I HA 0.650 4.820 4.170 0.000 0.000 0.298 254 I C -0.144 175.951 176.117 -0.038 0.000 0.998 254 I CA -1.040 60.126 61.300 -0.223 0.000 1.137 254 I CB 1.259 39.160 38.000 -0.165 0.000 1.310 254 I HN 0.430 nan 8.210 nan 0.000 0.445 255 V N 5.837 125.793 119.914 0.071 0.000 2.384 255 V HA 0.580 4.700 4.120 0.000 0.000 0.287 255 V C 0.072 176.384 176.094 0.363 0.000 1.020 255 V CA -0.104 62.307 62.300 0.184 0.000 0.850 255 V CB 1.813 33.719 31.823 0.139 0.000 0.987 255 V HN 1.003 nan 8.190 nan 0.000 0.436 256 T N 3.787 118.568 114.554 0.378 0.000 2.925 256 T HA 0.865 5.215 4.350 0.000 0.000 0.285 256 T C -0.711 174.309 174.700 0.533 0.000 1.021 256 T CA -0.487 61.831 62.100 0.363 0.000 1.042 256 T CB 1.705 70.883 68.868 0.517 0.000 1.037 256 T HN 1.186 nan 8.240 nan 0.000 0.481 257 W N 1.450 122.835 121.300 0.141 0.000 2.826 257 W HA 0.718 5.378 4.660 0.000 0.000 0.410 257 W C -2.401 174.158 176.519 0.067 0.000 1.128 257 W CA -1.845 55.525 57.345 0.041 0.000 1.176 257 W CB 0.572 29.944 29.460 -0.146 0.000 1.475 257 W HN 0.794 nan 8.180 nan 0.000 0.588 258 F N -0.095 119.901 119.950 0.076 0.000 2.613 258 F HA 0.778 5.305 4.527 0.000 0.000 0.314 258 F C -1.314 174.404 175.800 -0.138 0.000 1.075 258 F CA -1.272 56.647 58.000 -0.136 0.000 0.945 258 F CB 1.753 40.599 39.000 -0.258 0.000 1.310 258 F HN 0.167 nan 8.300 nan 0.000 0.467 259 D N 2.236 122.629 120.400 -0.012 0.000 2.505 259 D HA 0.496 5.136 4.640 0.000 0.000 0.249 259 D C -0.711 175.461 176.300 -0.214 0.000 1.082 259 D CA -0.136 53.765 54.000 -0.165 0.000 0.839 259 D CB 2.142 42.874 40.800 -0.113 0.000 1.317 259 D HN 0.384 nan 8.370 nan 0.000 0.497 260 I N 2.227 122.507 120.570 -0.483 0.000 2.359 260 I HA 0.416 4.586 4.170 0.000 0.000 0.294 260 I C -0.224 175.636 176.117 -0.427 0.000 0.987 260 I CA -0.791 60.151 61.300 -0.597 0.000 1.225 260 I CB 1.322 38.620 38.000 -1.171 0.000 1.366 260 I HN 0.092 nan 8.210 nan 0.000 0.466 261 V N 6.675 126.390 119.914 -0.332 0.000 2.638 261 V HA 0.460 4.580 4.120 0.000 0.000 0.306 261 V C -0.333 175.633 176.094 -0.213 0.000 1.052 261 V CA -0.693 61.504 62.300 -0.171 0.000 0.885 261 V CB 1.919 33.695 31.823 -0.079 0.000 0.999 261 V HN 0.387 nan 8.190 nan 0.000 0.424 262 F N 4.421 124.274 119.950 -0.162 0.000 2.380 262 F HA 0.648 5.175 4.527 0.000 0.000 0.319 262 F C -1.850 173.800 175.800 -0.250 0.000 1.113 262 F CA -2.167 55.678 58.000 -0.258 0.000 1.056 262 F CB 0.930 39.739 39.000 -0.318 0.000 1.289 262 F HN 0.289 nan 8.300 nan 0.000 0.515 263 P HA 0.491 nan 4.420 nan 0.000 0.276 263 P C -1.523 175.743 177.300 -0.058 0.000 1.252 263 P CA -0.383 62.657 63.100 -0.100 0.000 0.802 263 P CB 1.191 32.834 31.700 -0.094 0.000 1.035 264 A N 0.766 123.588 122.820 0.004 0.000 2.612 264 A HA 0.695 5.015 4.320 0.000 0.000 0.293 264 A C -2.832 174.779 177.584 0.045 0.000 1.075 264 A CA -1.122 50.931 52.037 0.026 0.000 0.680 264 A CB -0.001 19.004 19.000 0.008 0.000 1.279 264 A HN 0.375 nan 8.150 nan 0.000 0.411 265 P HA 0.182 nan 4.420 nan 0.000 0.272 265 P C -0.522 176.797 177.300 0.032 0.000 1.223 265 P CA -0.451 62.678 63.100 0.048 0.000 0.784 265 P CB 0.495 32.226 31.700 0.051 0.000 0.923 266 K N 1.604 122.021 120.400 0.029 0.000 2.321 266 K HA -0.016 4.304 4.320 0.000 0.000 0.266 266 K C 0.996 177.606 176.600 0.016 0.000 1.215 266 K CA 1.406 57.706 56.287 0.021 0.000 1.225 266 K CB -1.243 31.270 32.500 0.021 0.000 0.827 266 K HN 0.856 nan 8.250 nan 0.000 0.478 267 G N 3.369 112.177 108.800 0.013 0.000 2.253 267 G HA2 -0.185 3.775 3.960 0.000 0.000 0.209 267 G HA3 -0.185 3.775 3.960 0.000 0.000 0.209 267 G C -0.194 174.710 174.900 0.008 0.000 0.997 267 G CA -0.270 44.836 45.100 0.010 0.000 0.640 267 G HN 0.533 nan 8.290 nan 0.000 0.496 268 K N 0.325 120.730 120.400 0.008 0.000 2.109 268 K HA 0.624 4.944 4.320 0.000 0.000 0.243 268 K C 0.192 176.794 176.600 0.002 0.000 1.006 268 K CA -0.926 55.364 56.287 0.005 0.000 0.917 268 K CB 0.714 33.217 32.500 0.005 0.000 1.081 268 K HN 0.118 nan 8.250 nan 0.000 0.468 269 R N 1.999 122.498 120.500 -0.001 0.000 2.343 269 R HA 0.121 4.461 4.340 0.000 0.000 0.326 269 R C -2.154 174.144 176.300 -0.004 0.000 1.055 269 R CA -1.234 54.865 56.100 -0.002 0.000 0.961 269 R CB -0.660 29.638 30.300 -0.004 0.000 0.978 269 R HN 0.318 nan 8.270 nan 0.000 0.443 270 P HA -0.029 nan 4.420 nan 0.000 0.267 270 P C -0.334 176.978 177.300 0.021 0.000 1.205 270 P CA -0.136 62.969 63.100 0.009 0.000 0.765 270 P CB 0.600 32.313 31.700 0.021 0.000 0.828 271 V N 4.408 124.318 119.914 -0.008 0.000 2.655 271 V HA 0.085 4.205 4.120 0.000 0.000 0.300 271 V C 0.930 177.142 176.094 0.198 0.000 1.044 271 V CA 0.673 62.972 62.300 -0.001 0.000 1.095 271 V CB -0.225 31.476 31.823 -0.204 0.000 0.952 271 V HN 0.762 nan 8.190 nan 0.000 0.485 272 E N 4.995 125.322 120.200 0.211 0.000 2.390 272 E HA 0.681 5.031 4.350 0.000 0.000 0.280 272 E C -1.304 175.462 176.600 0.275 0.000 0.992 272 E CA -0.839 55.712 56.400 0.251 0.000 0.790 272 E CB 2.285 32.041 29.700 0.094 0.000 1.248 272 E HN 0.445 nan 8.360 nan 0.000 0.447 273 F N -0.640 119.347 119.950 0.061 0.000 2.664 273 F HA 0.852 5.380 4.527 0.000 0.000 0.317 273 F C -1.171 174.604 175.800 -0.041 0.000 1.108 273 F CA -0.945 57.067 58.000 0.019 0.000 0.957 273 F CB 2.090 41.123 39.000 0.055 0.000 1.365 273 F HN 0.485 nan 8.300 nan 0.000 0.475 274 S N -0.830 114.921 115.700 0.084 0.000 2.569 274 S HA 0.490 4.960 4.470 0.000 0.000 0.280 274 S C 0.025 174.583 174.600 -0.069 0.000 1.111 274 S CA 0.010 58.141 58.200 -0.116 0.000 0.887 274 S CB 1.591 64.744 63.200 -0.077 0.000 1.095 274 S HN 1.138 nan 8.310 nan 0.000 0.476 275 T N 0.649 115.020 114.554 -0.305 0.000 3.144 275 T HA 0.351 4.701 4.350 0.000 0.000 0.249 275 T C 0.931 175.439 174.700 -0.320 0.000 1.089 275 T CA 0.132 62.026 62.100 -0.343 0.000 0.989 275 T CB -0.351 68.025 68.868 -0.820 0.000 0.992 275 T HN 0.708 nan 8.240 nan 0.000 0.540 276 G N 2.425 110.935 108.800 -0.483 0.000 2.572 276 G HA2 0.436 4.396 3.960 0.000 0.000 0.261 276 G HA3 0.436 4.396 3.960 0.000 0.000 0.261 276 G C -1.312 173.081 174.900 -0.845 0.000 1.197 276 G CA -1.482 42.928 45.100 -1.150 0.000 0.870 276 G HN 0.024 nan 8.290 nan 0.000 0.548 277 P HA -0.144 nan 4.420 nan 0.000 0.217 277 P C 0.861 177.895 177.300 -0.443 0.000 1.148 277 P CA 1.393 64.110 63.100 -0.638 0.000 0.828 277 P CB -0.098 31.215 31.700 -0.644 0.000 0.783 278 H N -2.110 116.746 119.070 -0.356 0.000 2.524 278 H HA 0.701 5.257 4.556 0.000 0.000 0.299 278 H C 0.111 175.341 175.328 -0.163 0.000 1.074 278 H CA -0.639 55.281 56.048 -0.213 0.000 1.115 278 H CB 0.123 29.775 29.762 -0.183 0.000 1.522 278 H HN -0.007 nan 8.280 nan 0.000 0.543 279 A N 1.995 124.779 122.820 -0.058 0.000 2.469 279 A HA 0.548 4.868 4.320 0.000 0.000 0.299 279 A C -2.523 175.049 177.584 -0.019 0.000 1.098 279 A CA -1.788 50.233 52.037 -0.027 0.000 0.737 279 A CB 1.376 20.349 19.000 -0.046 0.000 1.312 279 A HN 0.059 nan 8.150 nan 0.000 0.414 280 P HA 0.103 nan 4.420 nan 0.000 0.269 280 P C -0.534 176.815 177.300 0.082 0.000 1.217 280 P CA 0.090 63.220 63.100 0.051 0.000 0.783 280 P CB 0.078 31.809 31.700 0.051 0.000 0.898 281 Y N 1.071 121.364 120.300 -0.013 0.000 2.903 281 Y HA 0.148 4.698 4.550 0.000 0.000 0.338 281 Y C 0.563 176.484 175.900 0.035 0.000 1.265 281 Y CA 1.098 59.198 58.100 -0.001 0.000 1.532 281 Y CB 0.191 38.649 38.460 -0.003 0.000 1.293 281 Y HN 0.352 nan 8.280 nan 0.000 0.609 282 T N 5.681 119.801 114.554 -0.722 0.000 2.916 282 T HA 0.164 4.514 4.350 0.000 0.000 0.298 282 T C 0.723 174.935 174.700 -0.812 0.000 1.031 282 T CA -0.270 61.515 62.100 -0.525 0.000 0.993 282 T CB 0.273 69.101 68.868 -0.068 0.000 1.045 282 T HN 0.879 nan 8.240 nan 0.000 0.454 283 H N 3.090 121.798 119.070 -0.603 0.000 2.518 283 H HA -0.063 4.493 4.556 0.000 0.000 0.292 283 H C 0.847 176.077 175.328 -0.164 0.000 1.068 283 H CA 0.849 56.644 56.048 -0.423 0.000 1.275 283 H CB 0.059 29.562 29.762 -0.432 0.000 1.375 283 H HN 0.681 nan 8.280 nan 0.000 0.563 284 W N 2.031 123.041 121.300 -0.483 0.000 2.678 284 W HA 0.072 4.732 4.660 0.000 0.000 0.256 284 W C 1.003 177.564 176.519 0.070 0.000 1.280 284 W CA 0.419 57.687 57.345 -0.128 0.000 1.345 284 W CB 0.091 29.494 29.460 -0.096 0.000 1.118 284 W HN 0.220 nan 8.180 nan 0.000 0.629 285 K N -0.423 120.046 120.400 0.114 0.000 1.867 285 K HA -0.320 4.000 4.320 0.000 0.000 0.140 285 K C -0.074 176.583 176.600 0.095 0.000 1.408 285 K CA 1.633 57.965 56.287 0.075 0.000 0.461 285 K CB -1.225 31.358 32.500 0.138 0.000 0.594 285 K HN -0.050 nan 8.250 nan 0.000 0.888 286 Q N -0.598 119.268 119.800 0.110 0.000 2.456 286 Q HA 0.436 4.776 4.340 0.000 0.000 0.283 286 Q C -1.586 174.498 176.000 0.139 0.000 1.084 286 Q CA -0.542 55.353 55.803 0.153 0.000 0.801 286 Q CB 2.520 31.308 28.738 0.084 0.000 1.434 286 Q HN 0.415 nan 8.270 nan 0.000 0.419 287 T N 1.563 116.238 114.554 0.203 0.000 2.853 287 T HA 0.511 4.861 4.350 0.000 0.000 0.317 287 T C -0.020 174.605 174.700 -0.125 0.000 1.059 287 T CA -0.414 61.692 62.100 0.011 0.000 0.954 287 T CB -0.175 68.750 68.868 0.094 0.000 0.994 287 T HN 0.343 nan 8.240 nan 0.000 0.479 288 I N 3.561 123.952 120.570 -0.298 0.000 2.496 288 I HA 0.273 4.443 4.170 0.000 0.000 0.285 288 I C -0.439 175.241 176.117 -0.729 0.000 1.080 288 I CA -0.147 60.928 61.300 -0.375 0.000 1.404 288 I CB 0.398 38.164 38.000 -0.390 0.000 1.403 288 I HN 0.505 nan 8.210 nan 0.000 0.539 289 F N 5.860 125.504 119.950 -0.509 0.000 2.427 289 F HA 0.405 4.932 4.527 0.000 0.000 0.348 289 F C -0.196 175.329 175.800 -0.459 0.000 1.125 289 F CA -0.549 57.063 58.000 -0.646 0.000 0.989 289 F CB 0.815 39.340 39.000 -0.791 0.000 1.165 289 F HN 0.274 nan 8.300 nan 0.000 0.442 290 Y N 3.088 123.333 120.300 -0.090 0.000 2.319 290 Y HA 0.283 4.833 4.550 -0.000 0.000 0.328 290 Y C 0.305 176.303 175.900 0.164 0.000 1.133 290 Y CA -0.797 57.273 58.100 -0.050 0.000 1.265 290 Y CB 0.819 39.262 38.460 -0.028 0.000 1.218 290 Y HN 0.429 nan 8.280 nan 0.000 0.508 291 F N 4.309 124.430 119.950 0.284 0.000 2.382 291 F HA 0.121 4.648 4.527 0.000 0.000 0.331 291 F C -1.184 174.744 175.800 0.213 0.000 1.121 291 F CA -2.170 55.967 58.000 0.227 0.000 1.183 291 F CB 0.643 39.619 39.000 -0.040 0.000 1.207 291 F HN 0.463 nan 8.300 nan 0.000 0.555 292 P HA -0.105 nan 4.420 nan 0.000 0.218 292 P C -0.494 176.941 177.300 0.226 0.000 1.149 292 P CA 1.334 64.605 63.100 0.284 0.000 0.817 292 P CB 0.156 32.014 31.700 0.263 0.000 0.785 293 D N 0.959 121.530 120.400 0.285 0.000 2.193 293 D HA 0.107 4.747 4.640 0.000 0.000 0.244 293 D C -0.351 176.048 176.300 0.165 0.000 1.064 293 D CA -0.305 53.815 54.000 0.199 0.000 0.845 293 D CB 1.303 42.229 40.800 0.209 0.000 1.148 293 D HN 0.048 nan 8.370 nan 0.000 0.464 294 D N 2.851 123.308 120.400 0.094 0.000 2.402 294 D HA 0.120 4.760 4.640 0.000 0.000 0.235 294 D C 0.414 176.736 176.300 0.037 0.000 1.226 294 D CA -0.079 53.951 54.000 0.051 0.000 0.918 294 D CB 1.062 41.873 40.800 0.018 0.000 1.043 294 D HN 0.197 nan 8.370 nan 0.000 0.506 295 L N 1.953 123.167 121.223 -0.016 0.000 2.418 295 L HA 0.082 4.422 4.340 0.000 0.000 0.274 295 L C 0.737 177.570 176.870 -0.061 0.000 1.135 295 L CA -0.145 54.614 54.840 -0.135 0.000 0.870 295 L CB 0.143 41.854 42.059 -0.580 0.000 1.154 295 L HN 0.169 nan 8.230 nan 0.000 0.462 296 D N 3.213 123.681 120.400 0.113 0.000 2.365 296 D HA 0.470 5.110 4.640 0.000 0.000 0.237 296 D C -0.398 176.086 176.300 0.306 0.000 1.190 296 D CA -0.008 54.087 54.000 0.159 0.000 0.867 296 D CB 0.926 41.814 40.800 0.147 0.000 1.050 296 D HN 0.609 nan 8.370 nan 0.000 0.491 297 A N 3.741 126.707 122.820 0.243 0.000 2.355 297 A HA 0.591 4.911 4.320 0.000 0.000 0.324 297 A C -0.338 177.367 177.584 0.201 0.000 1.117 297 A CA -0.808 51.442 52.037 0.354 0.000 0.785 297 A CB 1.323 20.523 19.000 0.333 0.000 1.254 297 A HN 0.497 nan 8.150 nan 0.000 0.453 298 E N 0.624 120.933 120.200 0.183 0.000 2.227 298 E HA 0.368 4.718 4.350 0.000 0.000 0.268 298 E C -0.402 176.264 176.600 0.110 0.000 0.990 298 E CA -0.388 56.080 56.400 0.114 0.000 0.856 298 E CB 1.412 31.160 29.700 0.080 0.000 1.159 298 E HN 0.642 nan 8.360 nan 0.000 0.401 299 T N 1.060 115.663 114.554 0.082 0.000 2.778 299 T HA 0.255 4.605 4.350 0.000 0.000 0.282 299 T C 1.077 175.819 174.700 0.071 0.000 0.983 299 T CA 1.043 63.188 62.100 0.076 0.000 1.193 299 T CB -0.018 68.884 68.868 0.057 0.000 0.938 299 T HN 0.743 nan 8.240 nan 0.000 0.523 300 G N 3.353 112.204 108.800 0.084 0.000 2.259 300 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 300 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 300 G C -0.127 174.821 174.900 0.079 0.000 1.001 300 G CA -0.441 44.701 45.100 0.071 0.000 0.627 300 G HN 0.661 nan 8.290 nan 0.000 0.501 301 D N 1.893 122.355 120.400 0.104 0.000 2.449 301 D HA 0.458 5.098 4.640 0.000 0.000 0.236 301 D C 1.017 177.428 176.300 0.185 0.000 1.149 301 D CA 1.490 55.552 54.000 0.103 0.000 0.878 301 D CB 1.038 41.936 40.800 0.164 0.000 1.198 301 D HN 0.588 nan 8.370 nan 0.000 0.446 302 T N -1.076 113.555 114.554 0.128 0.000 2.829 302 T HA 0.563 4.913 4.350 0.000 0.000 0.280 302 T C -0.127 174.746 174.700 0.289 0.000 0.999 302 T CA -0.999 61.210 62.100 0.182 0.000 0.983 302 T CB 1.283 70.203 68.868 0.087 0.000 0.968 302 T HN 0.280 nan 8.240 nan 0.000 0.446 303 I N 2.194 122.937 120.570 0.288 0.000 2.410 303 I HA 0.421 4.592 4.170 0.000 0.000 0.286 303 I C -0.854 175.338 176.117 0.125 0.000 1.009 303 I CA -0.687 60.776 61.300 0.272 0.000 1.111 303 I CB 1.505 39.691 38.000 0.309 0.000 1.262 303 I HN 0.872 nan 8.210 nan 0.000 0.443 304 E N 5.850 126.065 120.200 0.026 0.000 2.129 304 E HA 0.625 4.975 4.350 0.000 0.000 0.268 304 E C -0.222 176.190 176.600 -0.312 0.000 0.900 304 E CA -0.552 55.757 56.400 -0.153 0.000 0.755 304 E CB 2.146 31.797 29.700 -0.082 0.000 1.117 304 E HN 0.817 nan 8.360 nan 0.000 0.410 305 G N 2.044 110.346 108.800 -0.831 0.000 2.866 305 G HA2 0.470 4.430 3.960 0.000 0.000 0.289 305 G HA3 0.470 4.430 3.960 0.000 0.000 0.289 305 G C -1.368 173.016 174.900 -0.860 0.000 1.396 305 G CA -0.490 44.076 45.100 -0.890 0.000 0.848 305 G HN 0.412 nan 8.290 nan 0.000 0.515 306 E N -0.359 119.692 120.200 -0.248 0.000 2.281 306 E HA 0.417 4.767 4.350 0.000 0.000 0.266 306 E C -1.847 174.939 176.600 0.310 0.000 0.893 306 E CA -0.612 55.837 56.400 0.082 0.000 0.798 306 E CB 2.151 31.857 29.700 0.010 0.000 1.245 306 E HN 0.420 nan 8.360 nan 0.000 0.410 307 L N 5.635 127.114 121.223 0.426 0.000 2.296 307 L HA 0.573 4.913 4.340 0.000 0.000 0.286 307 L C -1.171 175.764 176.870 0.108 0.000 1.023 307 L CA -0.668 54.325 54.840 0.255 0.000 0.812 307 L CB 1.512 43.688 42.059 0.194 0.000 1.223 307 L HN 0.434 nan 8.230 nan 0.000 0.421 308 V N 5.713 125.631 119.914 0.007 0.000 2.581 308 V HA 0.533 4.653 4.120 0.000 0.000 0.303 308 V C -1.030 174.934 176.094 -0.217 0.000 1.041 308 V CA -0.448 61.784 62.300 -0.114 0.000 0.907 308 V CB 1.675 33.472 31.823 -0.044 0.000 0.994 308 V HN 0.948 nan 8.190 nan 0.000 0.442 309 C N 6.754 125.784 119.300 -0.450 0.000 2.356 309 C HA 0.830 5.290 4.460 0.000 0.000 0.324 309 C C -0.117 174.754 174.990 -0.198 0.000 1.167 309 C CA 0.054 58.855 59.018 -0.362 0.000 1.420 309 C CB 0.033 27.389 27.740 -0.640 0.000 2.036 309 C HN 1.104 nan 8.230 nan 0.000 0.435 310 S N 6.364 122.034 115.700 -0.050 0.000 2.659 310 S HA 0.667 5.137 4.470 0.000 0.000 0.312 310 S C -2.940 171.692 174.600 0.055 0.000 1.114 310 S CA -1.180 57.022 58.200 0.004 0.000 1.063 310 S CB 1.409 64.609 63.200 0.000 0.000 0.996 310 S HN 0.660 nan 8.310 nan 0.000 0.478 311 P HA 0.126 nan 4.420 nan 0.000 0.262 311 P C -0.444 176.901 177.300 0.076 0.000 1.182 311 P CA 0.073 63.233 63.100 0.101 0.000 0.761 311 P CB 0.105 31.861 31.700 0.093 0.000 0.795 312 N N 1.390 120.141 118.700 0.085 0.000 2.508 312 N HA 0.065 4.805 4.740 0.000 0.000 0.285 312 N C 0.927 176.469 175.510 0.052 0.000 1.144 312 N CA -0.506 52.582 53.050 0.063 0.000 0.978 312 N CB 0.476 39.002 38.487 0.065 0.000 1.180 312 N HN 0.151 nan 8.380 nan 0.000 0.484 313 E N 0.957 121.180 120.200 0.038 0.000 2.136 313 E HA -0.268 4.082 4.350 0.000 0.000 0.208 313 E C 1.021 177.640 176.600 0.033 0.000 1.035 313 E CA 1.684 58.102 56.400 0.031 0.000 0.838 313 E CB -0.197 29.517 29.700 0.023 0.000 0.748 313 E HN 0.624 nan 8.360 nan 0.000 0.459 314 K N 0.102 120.525 120.400 0.039 0.000 2.155 314 K HA -0.025 4.295 4.320 0.000 0.000 0.203 314 K C 1.019 177.645 176.600 0.044 0.000 1.052 314 K CA 0.375 56.686 56.287 0.039 0.000 0.948 314 K CB -0.095 32.431 32.500 0.043 0.000 0.728 314 K HN 0.024 nan 8.250 nan 0.000 0.448 315 N N 1.440 120.174 118.700 0.056 0.000 2.621 315 N HA 0.003 4.744 4.740 0.000 0.000 0.271 315 N C -0.240 175.307 175.510 0.061 0.000 1.181 315 N CA -0.129 52.955 53.050 0.057 0.000 0.805 315 N CB 0.595 39.126 38.487 0.074 0.000 1.351 315 N HN 0.039 nan 8.380 nan 0.000 0.539 316 N N 2.279 121.005 118.700 0.043 0.000 2.626 316 N HA -0.129 4.611 4.740 0.000 0.000 0.193 316 N C 0.865 176.398 175.510 0.039 0.000 1.213 316 N CA 0.350 53.425 53.050 0.042 0.000 0.914 316 N CB 0.236 38.738 38.487 0.025 0.000 0.994 316 N HN 0.550 nan 8.380 nan 0.000 0.447 317 R N -0.005 120.514 120.500 0.031 0.000 2.335 317 R HA 0.105 4.445 4.340 0.000 0.000 0.210 317 R C -0.909 175.403 176.300 0.020 0.000 0.892 317 R CA -0.213 55.874 56.100 -0.023 0.000 1.048 317 R CB 0.400 30.663 30.300 -0.060 0.000 1.067 317 R HN 0.005 nan 8.270 nan 0.000 0.524 318 D N 1.088 121.584 120.400 0.161 0.000 2.198 318 D HA 0.230 4.870 4.640 0.000 0.000 0.245 318 D C -0.669 175.813 176.300 0.302 0.000 1.079 318 D CA -0.112 54.087 54.000 0.331 0.000 0.854 318 D CB 1.771 42.729 40.800 0.263 0.000 1.148 318 D HN 0.096 nan 8.370 nan 0.000 0.456 319 L N 2.559 124.013 121.223 0.385 0.000 2.282 319 L HA 0.314 4.654 4.340 0.000 0.000 0.288 319 L C 0.071 177.039 176.870 0.162 0.000 1.033 319 L CA -0.801 54.200 54.840 0.268 0.000 0.807 319 L CB 0.936 43.196 42.059 0.335 0.000 1.209 319 L HN 0.093 nan 8.230 nan 0.000 0.423 320 N N 3.970 122.737 118.700 0.113 0.000 2.406 320 N HA 0.323 5.063 4.740 0.000 0.000 0.251 320 N C -0.765 174.782 175.510 0.061 0.000 1.069 320 N CA -0.153 52.940 53.050 0.072 0.000 0.947 320 N CB 0.660 39.172 38.487 0.041 0.000 1.111 320 N HN 0.294 nan 8.380 nan 0.000 0.497 321 I N 1.793 122.422 120.570 0.098 0.000 2.339 321 I HA 0.310 4.480 4.170 0.000 0.000 0.290 321 I C 0.296 176.503 176.117 0.150 0.000 0.994 321 I CA -0.542 60.798 61.300 0.067 0.000 1.191 321 I CB 1.098 39.109 38.000 0.017 0.000 1.343 321 I HN 0.321 nan 8.210 nan 0.000 0.458 322 K N 7.411 127.857 120.400 0.076 0.000 2.376 322 K HA 0.631 4.951 4.320 0.000 0.000 0.257 322 K C -1.252 175.440 176.600 0.154 0.000 0.939 322 K CA -0.565 55.788 56.287 0.111 0.000 0.809 322 K CB 1.786 34.304 32.500 0.029 0.000 1.121 322 K HN 0.524 nan 8.250 nan 0.000 0.425 323 I N 3.629 124.372 120.570 0.289 0.000 2.330 323 I HA 0.134 4.304 4.170 0.000 0.000 0.289 323 I C 0.008 176.299 176.117 0.291 0.000 1.001 323 I CA -0.662 60.847 61.300 0.349 0.000 1.193 323 I CB 1.755 40.066 38.000 0.518 0.000 1.345 323 I HN 0.567 nan 8.210 nan 0.000 0.461 324 S N 6.708 122.526 115.700 0.196 0.000 2.462 324 S HA 0.712 5.182 4.470 0.000 0.000 0.294 324 S C -0.828 173.801 174.600 0.048 0.000 1.144 324 S CA -0.525 57.695 58.200 0.034 0.000 1.088 324 S CB 1.034 64.220 63.200 -0.024 0.000 1.009 324 S HN 0.551 nan 8.310 nan 0.000 0.484 325 Y N -0.452 119.802 120.300 -0.077 0.000 2.562 325 Y HA 0.737 5.287 4.550 0.000 0.000 0.345 325 Y C -0.944 174.887 175.900 -0.115 0.000 1.045 325 Y CA -1.270 56.745 58.100 -0.143 0.000 1.028 325 Y CB 1.541 39.863 38.460 -0.229 0.000 1.297 325 Y HN 0.738 nan 8.280 nan 0.000 0.463 326 K N 3.409 123.858 120.400 0.082 0.000 2.535 326 K HA 0.431 4.751 4.320 0.000 0.000 0.253 326 K C -2.276 174.449 176.600 0.208 0.000 0.953 326 K CA -0.697 55.640 56.287 0.084 0.000 0.863 326 K CB 0.981 33.477 32.500 -0.006 0.000 1.111 326 K HN 0.706 nan 8.250 nan 0.000 0.431 327 F N 4.510 124.513 119.950 0.088 0.000 2.334 327 F HA 0.346 4.874 4.527 0.000 0.000 0.367 327 F C -0.572 175.257 175.800 0.048 0.000 1.115 327 F CA -0.544 57.502 58.000 0.076 0.000 1.116 327 F CB 0.754 39.812 39.000 0.096 0.000 1.230 327 F HN 0.487 nan 8.300 nan 0.000 0.484 328 E N 3.006 123.057 120.200 -0.248 0.000 2.202 328 E HA 0.461 4.811 4.350 0.000 0.000 0.272 328 E C -1.077 175.245 176.600 -0.464 0.000 0.951 328 E CA -1.002 55.198 56.400 -0.334 0.000 0.813 328 E CB 1.967 31.584 29.700 -0.137 0.000 1.151 328 E HN 0.454 nan 8.360 nan 0.000 0.398 329 S N 1.480 116.959 115.700 -0.367 0.000 2.672 329 S HA 0.259 4.730 4.470 0.000 0.000 0.291 329 S C -0.566 173.955 174.600 -0.131 0.000 1.145 329 S CA -0.651 57.396 58.200 -0.256 0.000 1.013 329 S CB 0.447 63.475 63.200 -0.287 0.000 1.017 329 S HN 0.527 nan 8.310 nan 0.000 0.487 330 N N 2.422 121.073 118.700 -0.081 0.000 2.268 330 N HA 0.240 4.980 4.740 0.000 0.000 0.204 330 N C 0.807 176.298 175.510 -0.032 0.000 1.124 330 N CA -0.061 52.959 53.050 -0.049 0.000 0.838 330 N CB 0.618 39.084 38.487 -0.034 0.000 0.994 330 N HN 0.615 nan 8.380 nan 0.000 0.489 331 G N 0.059 108.839 108.800 -0.032 0.000 2.510 331 G HA2 0.138 4.098 3.960 0.000 0.000 0.280 331 G HA3 0.138 4.098 3.960 0.000 0.000 0.280 331 G C 1.160 176.053 174.900 -0.011 0.000 1.386 331 G CA -0.502 44.590 45.100 -0.014 0.000 1.047 331 G HN -0.090 nan 8.290 nan 0.000 0.527 332 I N 0.072 120.642 120.570 -0.001 0.000 2.093 332 I HA -0.175 3.995 4.170 0.000 0.000 0.239 332 I C 1.444 177.561 176.117 0.001 0.000 1.026 332 I CA 1.858 63.160 61.300 0.002 0.000 1.295 332 I CB -0.303 37.702 38.000 0.010 0.000 1.007 332 I HN 0.343 nan 8.210 nan 0.000 0.401 333 D N 0.036 120.438 120.400 0.003 0.000 2.615 333 D HA 0.174 4.814 4.640 0.000 0.000 0.236 333 D C 1.725 178.020 176.300 -0.009 0.000 1.233 333 D CA 0.373 54.374 54.000 0.002 0.000 0.829 333 D CB 0.305 41.112 40.800 0.013 0.000 1.024 333 D HN 0.303 nan 8.370 nan 0.000 0.490 334 G N 1.458 110.243 108.800 -0.025 0.000 2.624 334 G HA2 -0.387 3.573 3.960 0.000 0.000 0.221 334 G HA3 -0.387 3.573 3.960 0.000 0.000 0.221 334 G C 1.478 176.337 174.900 -0.068 0.000 1.169 334 G CA 0.726 45.792 45.100 -0.057 0.000 0.771 334 G HN 0.359 nan 8.290 nan 0.000 0.598 335 N N 0.817 119.489 118.700 -0.047 0.000 2.289 335 N HA -0.148 4.592 4.740 0.000 0.000 0.184 335 N C 2.445 177.942 175.510 -0.022 0.000 1.016 335 N CA 1.890 54.915 53.050 -0.041 0.000 0.872 335 N CB -0.153 38.318 38.487 -0.028 0.000 0.973 335 N HN 0.442 nan 8.380 nan 0.000 0.433 336 S N 0.644 116.339 115.700 -0.007 0.000 2.371 336 S HA -0.007 4.463 4.470 0.000 0.000 0.224 336 S C 1.848 176.467 174.600 0.032 0.000 1.029 336 S CA 0.329 58.537 58.200 0.012 0.000 0.978 336 S CB -0.264 62.947 63.200 0.018 0.000 0.833 336 S HN 0.355 nan 8.310 nan 0.000 0.466 337 R N 1.414 121.934 120.500 0.034 0.000 2.193 337 R HA 0.251 4.591 4.340 0.000 0.000 0.213 337 R C 0.656 177.016 176.300 0.101 0.000 1.055 337 R CA 0.430 56.584 56.100 0.089 0.000 0.995 337 R CB -0.380 29.982 30.300 0.103 0.000 0.893 337 R HN 0.229 nan 8.270 nan 0.000 0.459 338 S N 0.911 116.590 115.700 -0.034 0.000 2.549 338 S HA 0.167 4.637 4.470 0.000 0.000 0.286 338 S C -0.006 174.645 174.600 0.085 0.000 1.314 338 S CA 0.027 58.173 58.200 -0.091 0.000 1.062 338 S CB 0.603 63.721 63.200 -0.137 0.000 0.865 338 S HN 0.129 nan 8.310 nan 0.000 0.498 339 R N 1.854 122.478 120.500 0.207 0.000 2.643 339 R HA 0.409 4.749 4.340 0.000 0.000 0.269 339 R C -1.764 174.636 176.300 0.167 0.000 1.037 339 R CA -0.772 55.444 56.100 0.193 0.000 0.894 339 R CB 0.991 31.443 30.300 0.252 0.000 1.238 339 R HN 0.684 nan 8.270 nan 0.000 0.459 340 K N 2.103 122.511 120.400 0.013 0.000 2.328 340 K HA 0.696 5.016 4.320 0.000 0.000 0.246 340 K C -0.814 175.571 176.600 -0.358 0.000 0.955 340 K CA -0.981 55.208 56.287 -0.163 0.000 0.817 340 K CB 2.162 34.584 32.500 -0.132 0.000 1.208 340 K HN 0.458 nan 8.250 nan 0.000 0.432 341 N N 0.425 118.646 118.700 -0.798 0.000 3.339 341 N HA 0.210 4.950 4.740 0.000 0.000 0.275 341 N C -1.659 173.461 175.510 -0.651 0.000 1.514 341 N CA -0.478 52.194 53.050 -0.629 0.000 0.879 341 N CB 2.228 40.459 38.487 -0.427 0.000 1.557 341 N HN 0.816 nan 8.380 nan 0.000 0.524 342 E N -0.472 119.555 120.200 -0.287 0.000 2.317 342 E HA 0.630 4.980 4.350 0.000 0.000 0.270 342 E C -0.880 175.727 176.600 0.013 0.000 0.885 342 E CA -1.049 55.276 56.400 -0.125 0.000 0.760 342 E CB 2.307 31.947 29.700 -0.100 0.000 1.227 342 E HN 0.546 nan 8.360 nan 0.000 0.434 343 G N 1.003 109.853 108.800 0.085 0.000 2.760 343 G HA2 0.350 4.310 3.960 0.000 0.000 0.285 343 G HA3 0.350 4.310 3.960 0.000 0.000 0.285 343 G C -0.664 174.034 174.900 -0.338 0.000 1.496 343 G CA -0.399 44.693 45.100 -0.014 0.000 1.026 343 G HN 0.299 nan 8.290 nan 0.000 0.536 344 S N 0.960 116.386 115.700 -0.458 0.000 2.537 344 S HA 0.613 5.083 4.470 0.000 0.000 0.275 344 S C -0.894 173.339 174.600 -0.612 0.000 1.272 344 S CA -0.097 57.854 58.200 -0.414 0.000 1.050 344 S CB 0.531 63.560 63.200 -0.286 0.000 0.961 344 S HN 0.493 nan 8.310 nan 0.000 0.496 345 Y N 1.085 121.435 120.300 0.084 0.000 2.536 345 Y HA 0.685 5.235 4.550 0.000 0.000 0.347 345 Y C -0.483 175.435 175.900 0.030 0.000 1.000 345 Y CA -1.210 56.968 58.100 0.130 0.000 1.051 345 Y CB 1.287 39.914 38.460 0.277 0.000 1.259 345 Y HN 0.447 nan 8.280 nan 0.000 0.468 346 L N 3.377 124.675 121.223 0.125 0.000 2.406 346 L HA 0.528 4.868 4.340 0.000 0.000 0.270 346 L C -1.411 175.407 176.870 -0.086 0.000 0.982 346 L CA -0.775 54.062 54.840 -0.006 0.000 0.843 346 L CB 1.129 43.122 42.059 -0.110 0.000 1.225 346 L HN 0.634 nan 8.230 nan 0.000 0.412 347 M N 6.121 125.700 119.600 -0.034 0.000 2.143 347 M HA 0.334 4.814 4.480 0.000 0.000 0.348 347 M C -0.643 175.702 176.300 0.075 0.000 1.375 347 M CA -0.094 55.102 55.300 -0.173 0.000 1.124 347 M CB 0.203 32.591 32.600 -0.354 0.000 1.669 347 M HN 0.758 nan 8.290 nan 0.000 0.469 348 H N 0.000 119.069 119.070 -0.001 0.000 2.539 348 H HA 0.000 4.556 4.556 0.000 0.000 0.296 348 H CA 0.000 56.163 56.048 0.193 0.000 1.023 348 H CB 0.000 29.840 29.762 0.130 0.000 1.292 348 H HN 0.000 nan 8.280 nan 0.000 0.496