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 1j5t_1_A DATA FIRST_RESID -3 DATA SEQUENCE HHHXMIVQRR NHRFLEVLSG KERVKIIAEF KKASPSAGDI NADASLEDFI DATA SEQUENCE RMYDELADAI SILTEKHYFK GDPAFVRAAR NLTCRPILAK DFYIDTVQVK DATA SEQUENCE LASSVGADAI LIIARILTAE QIKEIYEAAE ELGMDSLVEV HSREDLEKVF DATA SEQUENCE SVIRPKIIGI NTRDLDTFEI KKNVLWELLP LVPDDTVVVA ESGIKDPREL DATA SEQUENCE KDLRGKVNAV LVGTSIMKAE NPRRFLEEMR AWSE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -3 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.237 175.328 -0.152 0.000 0.993 -3 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 -3 H CB 0.000 29.787 29.762 0.042 0.000 1.292 -2 H N -0.755 118.398 119.070 0.140 0.000 2.567 -2 H HA 0.418 4.971 4.556 -0.004 0.000 0.345 -2 H C -0.114 175.289 175.328 0.125 0.000 1.169 -2 H CA -0.572 55.538 56.048 0.104 0.000 1.227 -2 H CB 1.028 30.817 29.762 0.045 0.000 1.607 -2 H HN 0.551 nan 8.280 nan 0.000 0.534 2 I N 3.120 123.544 120.570 -0.243 0.000 2.947 2 I HA 0.676 4.844 4.170 -0.005 0.000 0.314 2 I C -0.525 175.537 176.117 -0.091 0.000 1.028 2 I CA -0.857 60.337 61.300 -0.177 0.000 1.077 2 I CB 2.124 40.060 38.000 -0.107 0.000 1.274 2 I HN 0.382 nan 8.210 nan 0.000 0.485 3 V N 2.552 122.432 119.914 -0.058 0.000 2.459 3 V HA 0.554 4.671 4.120 -0.005 0.000 0.295 3 V C -0.537 175.542 176.094 -0.025 0.000 1.029 3 V CA -0.351 61.926 62.300 -0.038 0.000 0.874 3 V CB 1.392 33.198 31.823 -0.028 0.000 0.985 3 V HN 0.709 nan 8.190 nan 0.000 0.438 4 Q N 4.106 123.892 119.800 -0.023 0.000 2.378 4 Q HA 0.569 4.906 4.340 -0.005 0.000 0.262 4 Q C -1.066 174.927 176.000 -0.012 0.000 0.978 4 Q CA -0.722 55.073 55.803 -0.014 0.000 0.918 4 Q CB 1.838 30.570 28.738 -0.010 0.000 1.415 4 Q HN 0.806 nan 8.270 nan 0.000 0.409 5 R N 0.460 120.956 120.500 -0.008 0.000 4.072 5 R HA -0.133 4.204 4.340 -0.005 0.000 0.387 5 R C -0.987 175.306 176.300 -0.011 0.000 0.241 5 R CA 0.106 56.204 56.100 -0.003 0.000 1.243 5 R CB -0.681 29.622 30.300 0.005 0.000 1.145 5 R HN 0.762 nan 8.270 nan 0.000 0.489 6 R N 0.905 121.403 120.500 -0.004 0.000 2.540 6 R HA 0.313 4.650 4.340 -0.005 0.000 0.287 6 R C -0.088 176.201 176.300 -0.018 0.000 0.980 6 R CA -0.688 55.404 56.100 -0.013 0.000 0.966 6 R CB 0.829 31.130 30.300 0.001 0.000 1.106 6 R HN 0.378 nan 8.270 nan 0.000 0.480 7 N N 1.358 120.019 118.700 -0.066 0.000 2.483 7 N HA 0.078 4.815 4.740 -0.005 0.000 0.269 7 N C -0.388 175.104 175.510 -0.031 0.000 1.209 7 N CA 0.091 53.072 53.050 -0.116 0.000 0.969 7 N CB 0.425 38.740 38.487 -0.288 0.000 1.173 7 N HN 0.746 nan 8.380 nan 0.000 0.475 8 H N -1.136 117.945 119.070 0.018 0.000 2.822 8 H HA -0.181 4.372 4.556 -0.005 0.000 0.295 8 H C 1.044 176.409 175.328 0.062 0.000 1.151 8 H CA 0.214 56.289 56.048 0.044 0.000 1.151 8 H CB -0.578 29.200 29.762 0.028 0.000 1.343 8 H HN 0.426 nan 8.280 nan 0.000 0.382 9 R N -0.190 120.420 120.500 0.184 0.000 2.096 9 R HA -0.127 4.210 4.340 -0.005 0.000 0.235 9 R C 2.024 178.397 176.300 0.121 0.000 1.127 9 R CA 1.645 57.817 56.100 0.120 0.000 0.968 9 R CB -0.280 30.076 30.300 0.093 0.000 0.861 9 R HN 0.292 nan 8.270 nan 0.000 0.440 10 F N 1.647 121.620 119.950 0.039 0.000 2.091 10 F HA -0.260 4.265 4.527 -0.004 0.000 0.299 10 F C 2.094 177.896 175.800 0.003 0.000 1.103 10 F CA 1.477 59.487 58.000 0.017 0.000 1.228 10 F CB -0.352 38.651 39.000 0.005 0.000 0.984 10 F HN -0.033 nan 8.300 nan 0.000 0.477 11 L N 0.530 121.830 121.223 0.129 0.000 2.191 11 L HA -0.153 4.184 4.340 -0.005 0.000 0.212 11 L C 2.043 178.891 176.870 -0.038 0.000 1.103 11 L CA 1.746 56.597 54.840 0.019 0.000 0.769 11 L CB -0.869 41.182 42.059 -0.014 0.000 0.908 11 L HN 0.146 nan 8.230 nan 0.000 0.438 12 E N -0.261 119.928 120.200 -0.018 0.000 2.112 12 E HA -0.083 4.265 4.350 -0.005 0.000 0.190 12 E C 2.275 178.837 176.600 -0.064 0.000 0.979 12 E CA 1.550 57.937 56.400 -0.021 0.000 0.814 12 E CB -0.588 29.118 29.700 0.010 0.000 0.762 12 E HN 0.581 nan 8.360 nan 0.000 0.460 13 V N -0.900 118.946 119.914 -0.113 0.000 2.809 13 V HA -0.056 4.061 4.120 -0.005 0.000 0.256 13 V C 2.073 178.074 176.094 -0.155 0.000 1.080 13 V CA 1.071 63.294 62.300 -0.130 0.000 1.102 13 V CB -0.679 31.049 31.823 -0.159 0.000 0.705 13 V HN 0.085 nan 8.190 nan 0.000 0.475 14 L N 0.540 121.640 121.223 -0.205 0.000 2.567 14 L HA 0.232 4.569 4.340 -0.005 0.000 0.225 14 L C 1.223 178.038 176.870 -0.091 0.000 1.119 14 L CA -0.040 54.695 54.840 -0.174 0.000 0.871 14 L CB -0.181 41.733 42.059 -0.241 0.000 1.036 14 L HN 0.225 nan 8.230 nan 0.000 0.459 15 S N 0.341 115.999 115.700 -0.069 0.000 2.572 15 S HA 0.447 4.915 4.470 -0.005 0.000 0.279 15 S C 0.600 175.183 174.600 -0.027 0.000 1.341 15 S CA 0.323 58.502 58.200 -0.036 0.000 1.043 15 S CB 0.878 64.064 63.200 -0.023 0.000 0.887 15 S HN 0.514 nan 8.310 nan 0.000 0.516 16 G N 1.791 110.582 108.800 -0.014 0.000 2.777 16 G HA2 -0.158 3.799 3.960 -0.005 0.000 0.686 16 G HA3 -0.158 3.799 3.960 -0.005 0.000 0.686 16 G C -0.218 174.676 174.900 -0.008 0.000 1.177 16 G CA -0.608 44.487 45.100 -0.009 0.000 0.775 16 G HN 0.639 nan 8.290 nan 0.000 0.613 17 K N 0.439 120.839 120.400 -0.001 0.000 2.358 17 K HA 0.132 4.449 4.320 -0.005 0.000 0.200 17 K C 1.791 178.394 176.600 0.005 0.000 1.030 17 K CA 0.403 56.692 56.287 0.002 0.000 1.097 17 K CB 0.530 33.036 32.500 0.008 0.000 0.862 17 K HN 0.505 nan 8.250 nan 0.000 0.534 18 E N 1.952 122.153 120.200 0.002 0.000 2.171 18 E HA -0.158 4.190 4.350 -0.005 0.000 0.197 18 E C 0.198 176.801 176.600 0.004 0.000 0.997 18 E CA 1.278 57.680 56.400 0.004 0.000 0.810 18 E CB 0.220 29.920 29.700 -0.000 0.000 0.738 18 E HN 0.076 nan 8.360 nan 0.000 0.467 19 R N -1.181 119.319 120.500 -0.000 0.000 2.626 19 R HA 0.352 4.689 4.340 -0.005 0.000 0.274 19 R C -1.659 174.638 176.300 -0.005 0.000 1.031 19 R CA -0.685 55.415 56.100 -0.000 0.000 0.898 19 R CB 1.625 31.921 30.300 -0.007 0.000 1.222 19 R HN -0.083 nan 8.270 nan 0.000 0.455 20 V N 4.588 124.502 119.914 0.001 0.000 2.387 20 V HA 0.180 4.297 4.120 -0.005 0.000 0.260 20 V C -0.132 175.953 176.094 -0.015 0.000 1.054 20 V CA -0.318 61.980 62.300 -0.005 0.000 0.967 20 V CB 0.769 32.595 31.823 0.005 0.000 1.036 20 V HN 0.618 nan 8.190 nan 0.000 0.481 21 K N 5.086 125.469 120.400 -0.028 0.000 2.298 21 K HA 0.405 4.723 4.320 -0.005 0.000 0.280 21 K C -0.275 176.306 176.600 -0.031 0.000 1.032 21 K CA -0.160 56.103 56.287 -0.040 0.000 0.958 21 K CB 0.449 32.908 32.500 -0.068 0.000 0.978 21 K HN 0.399 nan 8.250 nan 0.000 0.472 22 I N 4.124 124.678 120.570 -0.026 0.000 2.428 22 I HA 0.312 4.479 4.170 -0.005 0.000 0.296 22 I C 0.232 176.355 176.117 0.011 0.000 0.985 22 I CA -0.540 60.754 61.300 -0.011 0.000 1.260 22 I CB 0.766 38.753 38.000 -0.022 0.000 1.389 22 I HN 0.481 nan 8.210 nan 0.000 0.484 23 I N 4.752 125.349 120.570 0.044 0.000 2.466 23 I HA 0.364 4.532 4.170 -0.005 0.000 0.279 23 I C 0.297 176.500 176.117 0.143 0.000 1.033 23 I CA -0.612 60.745 61.300 0.095 0.000 1.123 23 I CB 1.614 39.683 38.000 0.115 0.000 1.237 23 I HN 0.639 nan 8.210 nan 0.000 0.460 24 A N 5.648 128.578 122.820 0.184 0.000 2.401 24 A HA 0.396 4.714 4.320 -0.005 0.000 0.259 24 A C -0.095 177.740 177.584 0.419 0.000 1.103 24 A CA -0.051 52.171 52.037 0.309 0.000 0.789 24 A CB 0.569 19.750 19.000 0.302 0.000 1.035 24 A HN 0.783 nan 8.150 nan 0.000 0.491 25 E N 1.330 121.788 120.200 0.429 0.000 2.238 25 E HA 0.607 4.954 4.350 -0.005 0.000 0.267 25 E C -1.815 174.825 176.600 0.067 0.000 0.887 25 E CA -0.511 56.033 56.400 0.239 0.000 0.769 25 E CB 1.184 30.956 29.700 0.120 0.000 1.187 25 E HN 0.514 nan 8.360 nan 0.000 0.416 26 F N 3.233 122.985 119.950 -0.330 0.000 2.520 26 F HA 0.532 5.058 4.527 -0.002 0.000 0.322 26 F C -1.268 174.353 175.800 -0.298 0.000 1.103 26 F CA -0.540 57.077 58.000 -0.638 0.000 0.926 26 F CB 1.296 39.700 39.000 -0.994 0.000 1.154 26 F HN 0.355 nan 8.300 nan 0.000 0.453 27 K N 4.602 124.373 120.400 -1.048 0.000 2.468 27 K HA 0.314 4.632 4.320 -0.005 0.000 0.252 27 K C -0.427 175.611 176.600 -0.937 0.000 0.932 27 K CA -1.149 54.760 56.287 -0.631 0.000 0.794 27 K CB 2.498 34.916 32.500 -0.137 0.000 1.241 27 K HN 0.340 nan 8.250 nan 0.000 0.428 28 K N 0.945 121.054 120.400 -0.485 0.000 2.400 28 K HA 0.209 4.526 4.320 -0.005 0.000 0.194 28 K C -0.414 176.117 176.600 -0.115 0.000 1.033 28 K CA 0.431 56.552 56.287 -0.277 0.000 1.021 28 K CB 0.523 33.070 32.500 0.077 0.000 0.808 28 K HN 0.714 nan 8.250 nan 0.000 0.505 29 A N -1.654 121.132 122.820 -0.056 0.000 2.540 29 A HA 0.600 4.917 4.320 -0.005 0.000 0.291 29 A C -1.414 176.151 177.584 -0.032 0.000 1.083 29 A CA -0.570 51.442 52.037 -0.042 0.000 0.650 29 A CB 1.143 20.116 19.000 -0.045 0.000 1.292 29 A HN -0.087 nan 8.150 nan 0.000 0.435 30 S N 0.431 116.040 115.700 -0.151 0.000 2.619 30 S HA 0.669 5.136 4.470 -0.005 0.000 0.280 30 S C -2.231 172.183 174.600 -0.310 0.000 1.150 30 S CA -0.970 57.086 58.200 -0.241 0.000 0.978 30 S CB 1.879 65.073 63.200 -0.009 0.000 1.041 30 S HN 0.479 nan 8.310 nan 0.000 0.485 31 P HA -0.094 nan 4.420 nan 0.000 0.220 31 P C 1.333 178.529 177.300 -0.174 0.000 1.148 31 P CA 1.143 64.054 63.100 -0.316 0.000 0.803 31 P CB -0.016 31.388 31.700 -0.495 0.000 0.782 32 S N 1.407 117.032 115.700 -0.125 0.000 2.309 32 S HA 0.043 4.511 4.470 -0.005 0.000 0.206 32 S C 2.178 176.751 174.600 -0.045 0.000 1.028 32 S CA 0.770 58.933 58.200 -0.061 0.000 0.972 32 S CB -1.636 61.553 63.200 -0.019 0.000 0.961 32 S HN 0.113 nan 8.310 nan 0.000 0.449 33 A N 1.935 124.737 122.820 -0.030 0.000 2.236 33 A HA 0.533 4.851 4.320 -0.005 0.000 0.214 33 A C 1.347 178.911 177.584 -0.033 0.000 1.287 33 A CA 0.461 52.485 52.037 -0.022 0.000 0.909 33 A CB -1.907 17.088 19.000 -0.008 0.000 0.839 33 A HN 1.639 nan 8.150 nan 0.000 0.486 34 G N -0.270 108.500 108.800 -0.051 0.000 2.749 34 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.242 34 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.242 34 G C -0.694 174.171 174.900 -0.058 0.000 1.364 34 G CA -0.211 44.858 45.100 -0.051 0.000 0.888 34 G HN 0.395 nan 8.290 nan 0.000 0.566 35 D N 0.739 121.110 120.400 -0.048 0.000 2.383 35 D HA 0.167 4.804 4.640 -0.005 0.000 0.275 35 D C 1.963 178.242 176.300 -0.035 0.000 1.344 35 D CA 0.202 54.175 54.000 -0.045 0.000 0.984 35 D CB 0.168 40.952 40.800 -0.027 0.000 1.104 35 D HN 0.453 nan 8.370 nan 0.000 0.524 36 I N 2.141 122.686 120.570 -0.042 0.000 2.185 36 I HA -0.296 3.871 4.170 -0.005 0.000 0.246 36 I C 0.716 176.820 176.117 -0.021 0.000 1.088 36 I CA 1.227 62.507 61.300 -0.033 0.000 1.347 36 I CB -0.381 37.590 38.000 -0.049 0.000 1.041 36 I HN 0.485 nan 8.210 nan 0.000 0.415 37 N N -1.125 117.559 118.700 -0.026 0.000 4.251 37 N HA 0.259 4.996 4.740 -0.005 0.000 0.189 37 N C -0.249 175.268 175.510 0.011 0.000 1.037 37 N CA 0.083 53.134 53.050 0.001 0.000 1.139 37 N CB 1.180 39.679 38.487 0.021 0.000 1.614 37 N HN -0.063 nan 8.380 nan 0.000 0.802 38 A N 1.235 124.070 122.820 0.026 0.000 2.030 38 A HA 0.053 4.371 4.320 -0.005 0.000 0.215 38 A C 0.789 178.412 177.584 0.064 0.000 1.164 38 A CA 1.084 53.147 52.037 0.043 0.000 0.697 38 A CB -0.246 18.774 19.000 0.033 0.000 0.827 38 A HN 0.664 nan 8.150 nan 0.000 0.457 39 D N 0.341 120.777 120.400 0.060 0.000 2.370 39 D HA 0.384 5.021 4.640 -0.005 0.000 0.230 39 D C 0.203 176.559 176.300 0.093 0.000 1.143 39 D CA 0.452 54.492 54.000 0.068 0.000 0.834 39 D CB 0.259 41.090 40.800 0.052 0.000 0.944 39 D HN 0.355 nan 8.370 nan 0.000 0.504 40 A N 0.556 123.451 122.820 0.125 0.000 2.366 40 A HA 0.406 4.723 4.320 -0.005 0.000 0.322 40 A C 0.306 178.049 177.584 0.266 0.000 1.397 40 A CA -0.511 51.649 52.037 0.205 0.000 0.984 40 A CB 0.522 19.644 19.000 0.204 0.000 1.149 40 A HN 0.086 nan 8.150 nan 0.000 0.540 41 S N 2.420 118.207 115.700 0.145 0.000 2.474 41 S HA 0.228 4.695 4.470 -0.005 0.000 0.276 41 S C 1.175 175.673 174.600 -0.171 0.000 1.227 41 S CA -0.646 57.572 58.200 0.030 0.000 1.050 41 S CB 0.139 63.342 63.200 0.004 0.000 0.939 41 S HN 0.875 nan 8.310 nan 0.000 0.490 42 L N 5.745 126.685 121.223 -0.472 0.000 2.046 42 L HA 0.009 4.346 4.340 -0.005 0.000 0.208 42 L C 2.261 178.856 176.870 -0.458 0.000 1.077 42 L CA 2.426 56.639 54.840 -1.044 0.000 0.747 42 L CB -0.970 40.419 42.059 -1.117 0.000 0.896 42 L HN 0.849 nan 8.230 nan 0.000 0.432 43 E N -0.008 120.037 120.200 -0.258 0.000 2.086 43 E HA -0.267 4.081 4.350 -0.005 0.000 0.200 43 E C 1.829 178.338 176.600 -0.152 0.000 1.012 43 E CA 2.197 58.505 56.400 -0.152 0.000 0.812 43 E CB -0.361 29.288 29.700 -0.085 0.000 0.743 43 E HN 0.645 nan 8.360 nan 0.000 0.453 44 D N -0.830 119.485 120.400 -0.141 0.000 2.123 44 D HA -0.124 4.514 4.640 -0.005 0.000 0.200 44 D C 1.802 177.942 176.300 -0.266 0.000 0.976 44 D CA 0.868 54.777 54.000 -0.152 0.000 0.831 44 D CB -0.466 40.284 40.800 -0.083 0.000 0.974 44 D HN 0.248 nan 8.370 nan 0.000 0.469 45 F N 2.034 121.742 119.950 -0.404 0.000 2.087 45 F HA -0.238 4.288 4.527 -0.002 0.000 0.299 45 F C 2.176 177.619 175.800 -0.595 0.000 1.100 45 F CA 1.453 59.142 58.000 -0.519 0.000 1.226 45 F CB -0.296 38.438 39.000 -0.443 0.000 0.983 45 F HN -0.145 nan 8.300 nan 0.000 0.479 46 I N -0.138 120.239 120.570 -0.322 0.000 2.193 46 I HA -0.240 3.927 4.170 -0.005 0.000 0.240 46 I C 2.557 178.495 176.117 -0.299 0.000 1.084 46 I CA 1.140 62.271 61.300 -0.280 0.000 1.365 46 I CB -0.599 37.340 38.000 -0.103 0.000 1.064 46 I HN 0.000 nan 8.210 nan 0.000 0.410 47 R N 0.394 120.750 120.500 -0.240 0.000 2.154 47 R HA -0.209 4.129 4.340 -0.005 0.000 0.248 47 R C 2.228 178.399 176.300 -0.214 0.000 1.155 47 R CA 1.617 57.608 56.100 -0.182 0.000 0.979 47 R CB -0.330 29.887 30.300 -0.138 0.000 0.869 47 R HN 0.434 nan 8.270 nan 0.000 0.452 48 M N -1.528 117.840 119.600 -0.386 0.000 2.287 48 M HA -0.072 4.405 4.480 -0.005 0.000 0.266 48 M C 0.990 177.205 176.300 -0.142 0.000 1.079 48 M CA 1.468 56.553 55.300 -0.357 0.000 1.146 48 M CB 0.183 32.431 32.600 -0.587 0.000 1.374 48 M HN 0.175 nan 8.290 nan 0.000 0.435 49 Y N -0.683 119.461 120.300 -0.260 0.000 2.485 49 Y HA 0.093 4.640 4.550 -0.006 0.000 0.260 49 Y C 1.479 177.278 175.900 -0.168 0.000 1.173 49 Y CA -0.990 56.961 58.100 -0.247 0.000 1.252 49 Y CB -0.116 38.087 38.460 -0.428 0.000 1.123 49 Y HN 0.183 nan 8.280 nan 0.000 0.524 50 D N 1.609 121.989 120.400 -0.033 0.000 2.126 50 D HA -0.249 4.388 4.640 -0.005 0.000 0.190 50 D C 1.806 178.107 176.300 0.001 0.000 1.001 50 D CA 1.646 55.633 54.000 -0.022 0.000 0.841 50 D CB 0.041 40.819 40.800 -0.038 0.000 0.949 50 D HN 0.508 nan 8.370 nan 0.000 0.446 51 E N 0.051 120.253 120.200 0.003 0.000 2.072 51 E HA -0.093 4.255 4.350 -0.005 0.000 0.190 51 E C 2.498 179.099 176.600 0.002 0.000 0.982 51 E CA 0.259 56.660 56.400 0.001 0.000 0.803 51 E CB 0.049 29.748 29.700 -0.001 0.000 0.755 51 E HN 0.223 nan 8.360 nan 0.000 0.453 52 L N 0.655 121.886 121.223 0.013 0.000 2.093 52 L HA -0.003 4.334 4.340 -0.005 0.000 0.208 52 L C 1.370 178.232 176.870 -0.015 0.000 1.085 52 L CA 0.482 55.317 54.840 -0.008 0.000 0.755 52 L CB -0.412 41.635 42.059 -0.019 0.000 0.904 52 L HN 0.033 nan 8.230 nan 0.000 0.435 53 A N -0.289 122.534 122.820 0.005 0.000 2.293 53 A HA 0.185 4.502 4.320 -0.005 0.000 0.302 53 A C 0.457 178.044 177.584 0.006 0.000 1.119 53 A CA -0.479 51.565 52.037 0.011 0.000 0.823 53 A CB 0.504 19.532 19.000 0.047 0.000 1.097 53 A HN 0.149 nan 8.150 nan 0.000 0.491 54 D N -0.035 120.363 120.400 -0.004 0.000 2.301 54 D HA 0.324 4.961 4.640 -0.005 0.000 0.206 54 D C 0.574 176.860 176.300 -0.022 0.000 0.979 54 D CA 1.489 55.473 54.000 -0.026 0.000 0.874 54 D CB 0.525 41.292 40.800 -0.055 0.000 0.968 54 D HN 0.675 nan 8.370 nan 0.000 0.510 55 A N 0.174 123.002 122.820 0.012 0.000 2.609 55 A HA 0.626 4.943 4.320 -0.005 0.000 0.291 55 A C -1.564 176.109 177.584 0.148 0.000 1.096 55 A CA -0.556 51.520 52.037 0.066 0.000 0.684 55 A CB 1.279 20.275 19.000 -0.007 0.000 1.282 55 A HN -0.026 nan 8.150 nan 0.000 0.412 56 I N 0.241 120.936 120.570 0.208 0.000 2.646 56 I HA 0.642 4.810 4.170 -0.005 0.000 0.299 56 I C 0.304 176.566 176.117 0.241 0.000 1.036 56 I CA -0.398 61.046 61.300 0.240 0.000 1.074 56 I CB 2.313 40.451 38.000 0.229 0.000 1.258 56 I HN 0.502 nan 8.210 nan 0.000 0.430 57 S N 5.102 120.938 115.700 0.227 0.000 2.500 57 S HA 0.798 5.265 4.470 -0.005 0.000 0.301 57 S C -0.873 173.799 174.600 0.120 0.000 1.092 57 S CA -0.458 57.831 58.200 0.147 0.000 1.030 57 S CB 0.655 63.927 63.200 0.120 0.000 1.031 57 S HN 0.417 nan 8.310 nan 0.000 0.483 58 I N 3.631 124.249 120.570 0.079 0.000 2.828 58 I HA 0.431 4.599 4.170 -0.005 0.000 0.302 58 I C -1.165 174.974 176.117 0.037 0.000 1.101 58 I CA -0.962 60.395 61.300 0.095 0.000 1.031 58 I CB 2.144 40.235 38.000 0.153 0.000 1.231 58 I HN 0.441 nan 8.210 nan 0.000 0.427 59 L N 3.800 125.048 121.223 0.041 0.000 2.264 59 L HA 0.256 4.594 4.340 -0.005 0.000 0.287 59 L C 1.177 178.108 176.870 0.102 0.000 1.039 59 L CA -0.116 54.690 54.840 -0.057 0.000 0.829 59 L CB 1.312 43.238 42.059 -0.221 0.000 1.211 59 L HN 0.741 nan 8.230 nan 0.000 0.427 60 T N -1.947 112.629 114.554 0.037 0.000 3.100 60 T HA 0.002 4.349 4.350 -0.005 0.000 0.253 60 T C 0.650 175.360 174.700 0.016 0.000 1.118 60 T CA -0.285 61.843 62.100 0.047 0.000 1.058 60 T CB -0.138 68.740 68.868 0.018 0.000 0.953 60 T HN 0.499 nan 8.240 nan 0.000 0.515 61 E N 1.540 121.755 120.200 0.024 0.000 2.442 61 E HA 0.115 4.463 4.350 -0.005 0.000 0.262 61 E C 0.747 177.458 176.600 0.184 0.000 1.004 61 E CA 0.208 56.694 56.400 0.144 0.000 0.928 61 E CB 0.798 30.679 29.700 0.302 0.000 0.937 61 E HN 0.351 nan 8.360 nan 0.000 0.446 62 K N 2.362 122.851 120.400 0.148 0.000 2.225 62 K HA 0.003 4.320 4.320 -0.005 0.000 0.204 62 K C 1.944 178.599 176.600 0.091 0.000 1.047 62 K CA 0.152 56.489 56.287 0.083 0.000 0.970 62 K CB -0.366 32.136 32.500 0.004 0.000 0.939 62 K HN 0.565 nan 8.250 nan 0.000 0.472 63 H N 0.623 119.663 119.070 -0.050 0.000 2.251 63 H HA -0.156 4.396 4.556 -0.007 0.000 0.294 63 H C 1.698 176.894 175.328 -0.221 0.000 1.078 63 H CA 2.078 57.998 56.048 -0.213 0.000 1.246 63 H CB -0.212 29.288 29.762 -0.436 0.000 1.358 63 H HN 0.238 nan 8.280 nan 0.000 0.488 64 Y N -1.278 119.202 120.300 0.299 0.000 2.269 64 Y HA -0.072 4.471 4.550 -0.012 0.000 0.294 64 Y C 1.969 177.699 175.900 -0.283 0.000 1.120 64 Y CA 0.489 58.583 58.100 -0.011 0.000 1.159 64 Y CB -0.011 38.349 38.460 -0.165 0.000 1.024 64 Y HN 0.051 nan 8.280 nan 0.000 0.532 65 F N -0.236 119.857 119.950 0.239 0.000 2.641 65 F HA 0.220 4.751 4.527 0.006 0.000 0.302 65 F C 0.438 176.290 175.800 0.088 0.000 1.098 65 F CA -0.495 57.577 58.000 0.120 0.000 1.318 65 F CB 0.101 39.151 39.000 0.084 0.000 1.035 65 F HN -0.236 nan 8.300 nan 0.000 0.551 66 K N 0.164 120.682 120.400 0.197 0.000 3.020 66 K HA -0.189 4.129 4.320 -0.005 0.000 0.266 66 K C 0.678 177.398 176.600 0.200 0.000 1.067 66 K CA 0.696 57.062 56.287 0.133 0.000 0.780 66 K CB -2.144 30.415 32.500 0.099 0.000 1.220 66 K HN 0.501 nan 8.250 nan 0.000 0.483 67 G N 0.055 108.997 108.800 0.237 0.000 2.621 67 G HA2 0.386 4.343 3.960 -0.005 0.000 0.271 67 G HA3 0.386 4.343 3.960 -0.005 0.000 0.271 67 G C -0.620 174.203 174.900 -0.129 0.000 1.236 67 G CA -0.133 45.114 45.100 0.245 0.000 0.958 67 G HN 0.189 nan 8.290 nan 0.000 0.512 68 D N -1.285 118.865 120.400 -0.417 0.000 2.886 68 D HA 0.260 4.898 4.640 -0.005 0.000 0.216 68 D C -2.122 173.989 176.300 -0.315 0.000 1.256 68 D CA -1.193 52.494 54.000 -0.521 0.000 0.844 68 D CB 2.552 42.787 40.800 -0.942 0.000 1.669 68 D HN -0.043 nan 8.370 nan 0.000 0.513 69 P HA 0.007 nan 4.420 nan 0.000 0.223 69 P C 0.959 178.238 177.300 -0.035 0.000 1.151 69 P CA 0.851 63.921 63.100 -0.050 0.000 0.787 69 P CB 0.333 32.007 31.700 -0.045 0.000 0.788 70 A N -1.132 121.621 122.820 -0.112 0.000 1.972 70 A HA -0.181 4.136 4.320 -0.005 0.000 0.219 70 A C 2.011 179.645 177.584 0.084 0.000 1.169 70 A CA 1.187 53.192 52.037 -0.052 0.000 0.635 70 A CB -1.821 17.117 19.000 -0.104 0.000 0.810 70 A HN 0.141 nan 8.150 nan 0.000 0.446 71 F N -0.231 119.734 119.950 0.026 0.000 2.087 71 F HA -0.273 4.250 4.527 -0.007 0.000 0.299 71 F C 2.444 178.257 175.800 0.021 0.000 1.100 71 F CA 1.097 59.115 58.000 0.031 0.000 1.226 71 F CB -0.339 38.703 39.000 0.070 0.000 0.983 71 F HN 0.075 nan 8.300 nan 0.000 0.479 72 V N 0.299 120.348 119.914 0.225 0.000 2.255 72 V HA -0.355 3.762 4.120 -0.005 0.000 0.247 72 V C 2.326 178.473 176.094 0.089 0.000 1.051 72 V CA 2.275 64.652 62.300 0.129 0.000 1.018 72 V CB -0.742 31.136 31.823 0.091 0.000 0.641 72 V HN 0.282 nan 8.190 nan 0.000 0.445 73 R N 0.141 120.683 120.500 0.071 0.000 2.117 73 R HA -0.196 4.142 4.340 -0.005 0.000 0.243 73 R C 2.173 178.503 176.300 0.051 0.000 1.143 73 R CA 1.827 57.953 56.100 0.043 0.000 0.968 73 R CB -0.435 29.877 30.300 0.021 0.000 0.863 73 R HN 0.510 nan 8.270 nan 0.000 0.444 74 A N 0.615 123.481 122.820 0.078 0.000 1.840 74 A HA 0.001 4.319 4.320 -0.005 0.000 0.214 74 A C 2.422 180.030 177.584 0.041 0.000 1.198 74 A CA 1.397 53.472 52.037 0.064 0.000 0.608 74 A CB -1.126 17.931 19.000 0.094 0.000 0.839 74 A HN 0.511 nan 8.150 nan 0.000 0.443 75 A N -0.150 122.696 122.820 0.044 0.000 1.903 75 A HA -0.275 4.042 4.320 -0.005 0.000 0.219 75 A C 2.277 179.882 177.584 0.034 0.000 1.191 75 A CA 2.140 54.194 52.037 0.028 0.000 0.638 75 A CB -0.706 18.321 19.000 0.045 0.000 0.823 75 A HN 0.545 nan 8.150 nan 0.000 0.451 76 R N -0.105 120.422 120.500 0.045 0.000 2.153 76 R HA -0.199 4.138 4.340 -0.005 0.000 0.252 76 R C 1.052 177.368 176.300 0.028 0.000 1.158 76 R CA 2.051 58.174 56.100 0.039 0.000 0.975 76 R CB -0.403 29.919 30.300 0.037 0.000 0.871 76 R HN 0.677 nan 8.270 nan 0.000 0.450 77 N N 0.001 118.715 118.700 0.023 0.000 2.299 77 N HA -0.048 4.689 4.740 -0.005 0.000 0.187 77 N C 1.334 176.850 175.510 0.010 0.000 1.099 77 N CA 0.072 53.132 53.050 0.016 0.000 0.867 77 N CB 0.471 38.968 38.487 0.016 0.000 0.974 77 N HN 0.260 nan 8.380 nan 0.000 0.477 78 L N 0.282 121.509 121.223 0.007 0.000 2.408 78 L HA 0.168 4.506 4.340 -0.005 0.000 0.215 78 L C 0.258 177.126 176.870 -0.004 0.000 1.081 78 L CA 1.178 56.016 54.840 -0.004 0.000 0.840 78 L CB 0.308 42.357 42.059 -0.015 0.000 1.002 78 L HN -0.075 nan 8.230 nan 0.000 0.468 79 T N -2.588 111.969 114.554 0.006 0.000 2.894 79 T HA 0.208 4.555 4.350 -0.005 0.000 0.309 79 T C 0.509 175.221 174.700 0.021 0.000 1.208 79 T CA -0.525 61.580 62.100 0.009 0.000 1.016 79 T CB 1.495 70.367 68.868 0.007 0.000 1.192 79 T HN 0.113 nan 8.240 nan 0.000 0.491 80 C N 2.212 121.524 119.300 0.019 0.000 2.594 80 C HA 0.280 4.737 4.460 -0.005 0.000 0.265 80 C C 1.243 176.255 174.990 0.037 0.000 1.351 80 C CA -0.289 58.745 59.018 0.026 0.000 1.744 80 C CB -1.190 26.560 27.740 0.017 0.000 1.890 80 C HN 0.650 nan 8.230 nan 0.000 0.551 81 R N 1.927 122.451 120.500 0.039 0.000 2.458 81 R HA 0.120 4.457 4.340 -0.005 0.000 0.303 81 R C -2.505 173.850 176.300 0.092 0.000 1.013 81 R CA -0.745 55.386 56.100 0.051 0.000 1.026 81 R CB -0.343 29.985 30.300 0.048 0.000 0.948 81 R HN 0.199 nan 8.270 nan 0.000 0.417 82 P HA -0.137 nan 4.420 nan 0.000 0.261 82 P C -0.381 177.091 177.300 0.287 0.000 1.158 82 P CA 0.763 63.994 63.100 0.219 0.000 0.758 82 P CB 0.368 32.234 31.700 0.277 0.000 0.763 83 I N 4.101 124.793 120.570 0.203 0.000 2.437 83 I HA 0.336 4.503 4.170 -0.005 0.000 0.298 83 I C 0.197 176.332 176.117 0.030 0.000 0.984 83 I CA -0.754 60.631 61.300 0.141 0.000 1.214 83 I CB 1.067 39.122 38.000 0.091 0.000 1.365 83 I HN 0.204 nan 8.210 nan 0.000 0.469 84 L N 5.808 127.022 121.223 -0.016 0.000 2.319 84 L HA 0.723 5.060 4.340 -0.005 0.000 0.281 84 L C -0.125 176.704 176.870 -0.068 0.000 1.005 84 L CA -0.289 54.428 54.840 -0.205 0.000 0.828 84 L CB 1.356 43.239 42.059 -0.293 0.000 1.227 84 L HN 0.664 nan 8.230 nan 0.000 0.415 85 A N 5.337 128.129 122.820 -0.046 0.000 2.310 85 A HA 0.441 4.758 4.320 -0.005 0.000 0.300 85 A C -0.116 177.522 177.584 0.089 0.000 1.269 85 A CA -0.437 51.633 52.037 0.055 0.000 0.909 85 A CB -0.206 18.873 19.000 0.132 0.000 1.144 85 A HN 0.719 nan 8.150 nan 0.000 0.540 86 K N 2.490 122.881 120.400 -0.016 0.000 2.248 86 K HA 0.414 4.731 4.320 -0.005 0.000 0.281 86 K C -1.084 175.370 176.600 -0.243 0.000 1.054 86 K CA -0.293 55.929 56.287 -0.109 0.000 0.903 86 K CB 0.871 33.242 32.500 -0.215 0.000 1.077 86 K HN 0.799 nan 8.250 nan 0.000 0.474 87 D N 1.736 121.925 120.400 -0.352 0.000 2.653 87 D HA 0.160 4.798 4.640 -0.005 0.000 0.258 87 D C -1.252 174.630 176.300 -0.696 0.000 1.252 87 D CA -0.666 52.960 54.000 -0.624 0.000 0.777 87 D CB 0.897 41.253 40.800 -0.740 0.000 1.339 87 D HN 0.181 nan 8.370 nan 0.000 0.422 88 F N 2.030 121.805 119.950 -0.291 0.000 2.600 88 F HA 0.227 4.751 4.527 -0.006 0.000 0.345 88 F C 0.192 175.872 175.800 -0.199 0.000 1.271 88 F CA -0.306 57.605 58.000 -0.148 0.000 1.138 88 F CB -0.360 38.602 39.000 -0.063 0.000 1.449 88 F HN 0.045 nan 8.300 nan 0.000 0.645 89 Y N 3.320 123.659 120.300 0.064 0.000 2.624 89 Y HA 0.160 4.709 4.550 -0.002 0.000 0.354 89 Y C 1.273 177.211 175.900 0.064 0.000 1.051 89 Y CA -0.280 57.848 58.100 0.047 0.000 1.377 89 Y CB 0.072 38.530 38.460 -0.002 0.000 1.168 89 Y HN 0.505 nan 8.280 nan 0.000 0.525 90 I N 0.621 121.292 120.570 0.169 0.000 2.628 90 I HA -0.015 4.152 4.170 -0.005 0.000 0.255 90 I C 0.119 176.298 176.117 0.105 0.000 1.119 90 I CA 0.377 61.749 61.300 0.121 0.000 1.448 90 I CB 0.002 38.050 38.000 0.080 0.000 1.133 90 I HN 0.457 nan 8.210 nan 0.000 0.438 91 D N -0.727 119.738 120.400 0.108 0.000 2.477 91 D HA 0.126 4.763 4.640 -0.005 0.000 0.234 91 D C 0.645 177.000 176.300 0.092 0.000 1.048 91 D CA -0.532 53.518 54.000 0.083 0.000 0.959 91 D CB 0.734 41.569 40.800 0.058 0.000 1.408 91 D HN -0.008 nan 8.370 nan 0.000 0.496 92 T N -2.249 112.339 114.554 0.057 0.000 3.155 92 T HA -0.009 4.338 4.350 -0.005 0.000 0.264 92 T C 1.297 176.019 174.700 0.036 0.000 1.160 92 T CA 0.399 62.520 62.100 0.036 0.000 1.075 92 T CB -0.532 68.346 68.868 0.017 0.000 0.921 92 T HN 0.261 nan 8.240 nan 0.000 0.533 93 V N 0.290 120.235 119.914 0.051 0.000 3.125 93 V HA 0.064 4.181 4.120 -0.005 0.000 0.249 93 V C 2.719 178.851 176.094 0.064 0.000 1.113 93 V CA 0.549 62.874 62.300 0.041 0.000 1.106 93 V CB -0.350 31.492 31.823 0.031 0.000 0.768 93 V HN 0.417 nan 8.190 nan 0.000 0.468 94 Q N -0.156 119.711 119.800 0.112 0.000 2.230 94 Q HA -0.081 4.256 4.340 -0.005 0.000 0.202 94 Q C 2.315 178.485 176.000 0.284 0.000 0.963 94 Q CA 1.201 57.109 55.803 0.175 0.000 0.866 94 Q CB 0.069 28.921 28.738 0.190 0.000 0.931 94 Q HN 0.532 nan 8.270 nan 0.000 0.452 95 V N 0.974 121.000 119.914 0.185 0.000 2.323 95 V HA -0.237 3.880 4.120 -0.005 0.000 0.244 95 V C 1.971 178.061 176.094 -0.007 0.000 1.041 95 V CA 1.640 63.945 62.300 0.009 0.000 1.025 95 V CB -0.324 31.442 31.823 -0.094 0.000 0.656 95 V HN 0.254 nan 8.190 nan 0.000 0.451 96 K N -0.180 120.222 120.400 0.003 0.000 2.044 96 K HA -0.253 4.064 4.320 -0.005 0.000 0.210 96 K C 2.081 178.678 176.600 -0.004 0.000 1.049 96 K CA 1.853 58.133 56.287 -0.011 0.000 0.927 96 K CB -0.517 31.979 32.500 -0.007 0.000 0.713 96 K HN 0.294 nan 8.250 nan 0.000 0.443 97 L N 1.089 122.325 121.223 0.021 0.000 1.971 97 L HA -0.227 4.110 4.340 -0.005 0.000 0.215 97 L C 2.222 179.108 176.870 0.027 0.000 1.072 97 L CA 2.220 57.071 54.840 0.018 0.000 0.758 97 L CB -0.877 41.203 42.059 0.035 0.000 0.889 97 L HN 0.183 nan 8.230 nan 0.000 0.433 98 A N -1.277 121.588 122.820 0.075 0.000 1.927 98 A HA -0.315 4.003 4.320 -0.005 0.000 0.220 98 A C 2.564 180.146 177.584 -0.002 0.000 1.185 98 A CA 2.466 54.542 52.037 0.066 0.000 0.639 98 A CB -1.400 17.645 19.000 0.076 0.000 0.820 98 A HN 0.636 nan 8.150 nan 0.000 0.451 99 S N -0.041 115.641 115.700 -0.029 0.000 2.382 99 S HA -0.172 4.295 4.470 -0.005 0.000 0.228 99 S C 2.309 176.890 174.600 -0.031 0.000 1.027 99 S CA 2.111 60.286 58.200 -0.041 0.000 0.991 99 S CB -0.613 62.557 63.200 -0.050 0.000 0.823 99 S HN 0.925 nan 8.310 nan 0.000 0.469 100 S N 1.621 117.304 115.700 -0.029 0.000 2.368 100 S HA -0.088 4.380 4.470 -0.005 0.000 0.224 100 S C 1.904 176.483 174.600 -0.036 0.000 1.029 100 S CA 1.285 59.463 58.200 -0.037 0.000 0.988 100 S CB -1.274 61.898 63.200 -0.048 0.000 0.838 100 S HN 0.873 nan 8.310 nan 0.000 0.462 101 V N -1.320 118.579 119.914 -0.025 0.000 3.510 101 V HA 0.586 4.703 4.120 -0.005 0.000 0.270 101 V C 1.579 177.672 176.094 -0.002 0.000 1.201 101 V CA 0.638 62.928 62.300 -0.018 0.000 1.166 101 V CB -1.035 30.784 31.823 -0.007 0.000 0.825 101 V HN 0.862 nan 8.190 nan 0.000 0.484 102 G N -0.603 108.194 108.800 -0.005 0.000 2.278 102 G HA2 -0.040 3.918 3.960 -0.005 0.000 0.210 102 G HA3 -0.040 3.918 3.960 -0.005 0.000 0.210 102 G C 0.641 175.545 174.900 0.006 0.000 1.000 102 G CA -0.156 44.945 45.100 0.003 0.000 0.635 102 G HN 1.770 nan 8.290 nan 0.000 0.495 103 A N 0.664 123.486 122.820 0.003 0.000 2.632 103 A HA 0.328 4.645 4.320 -0.005 0.000 0.231 103 A C 1.075 178.643 177.584 -0.027 0.000 1.027 103 A CA 1.521 53.550 52.037 -0.013 0.000 0.759 103 A CB 0.103 19.085 19.000 -0.030 0.000 0.939 103 A HN 0.381 nan 8.150 nan 0.000 0.505 104 D N 0.401 120.785 120.400 -0.027 0.000 2.389 104 D HA 0.386 5.023 4.640 -0.005 0.000 0.206 104 D C 0.431 176.671 176.300 -0.101 0.000 1.055 104 D CA 1.401 55.406 54.000 0.008 0.000 0.856 104 D CB 0.449 41.330 40.800 0.135 0.000 0.957 104 D HN 0.809 nan 8.370 nan 0.000 0.509 105 A N 0.786 123.446 122.820 -0.267 0.000 2.605 105 A HA 0.587 4.904 4.320 -0.005 0.000 0.294 105 A C -1.104 176.253 177.584 -0.379 0.000 1.062 105 A CA -0.807 50.972 52.037 -0.429 0.000 0.682 105 A CB 1.030 19.446 19.000 -0.974 0.000 1.278 105 A HN 0.099 nan 8.150 nan 0.000 0.410 106 I N -1.319 119.022 120.570 -0.382 0.000 3.067 106 I HA 0.894 5.061 4.170 -0.005 0.000 0.312 106 I C -1.107 174.847 176.117 -0.272 0.000 1.073 106 I CA -1.285 59.767 61.300 -0.412 0.000 1.016 106 I CB 1.747 39.223 38.000 -0.873 0.000 1.227 106 I HN 0.560 nan 8.210 nan 0.000 0.456 107 L N 3.345 124.516 121.223 -0.087 0.000 2.282 107 L HA 0.563 4.901 4.340 -0.005 0.000 0.288 107 L C -0.827 176.083 176.870 0.066 0.000 1.033 107 L CA -0.163 54.678 54.840 0.003 0.000 0.807 107 L CB 1.074 43.142 42.059 0.014 0.000 1.209 107 L HN 0.503 nan 8.230 nan 0.000 0.423 108 I N 6.930 127.511 120.570 0.017 0.000 2.460 108 I HA 0.281 4.448 4.170 -0.005 0.000 0.277 108 I C -0.323 175.817 176.117 0.039 0.000 1.057 108 I CA -0.249 61.080 61.300 0.048 0.000 1.179 108 I CB 0.763 38.790 38.000 0.044 0.000 1.329 108 I HN 0.488 nan 8.210 nan 0.000 0.478 109 I N 5.564 126.160 120.570 0.044 0.000 2.278 109 I HA 0.091 4.258 4.170 -0.005 0.000 0.300 109 I C 1.684 177.827 176.117 0.043 0.000 1.174 109 I CA 0.033 61.347 61.300 0.024 0.000 1.347 109 I CB 0.870 38.877 38.000 0.012 0.000 1.473 109 I HN 0.676 nan 8.210 nan 0.000 0.595 110 A N 6.554 129.400 122.820 0.043 0.000 1.917 110 A HA -0.238 4.079 4.320 -0.005 0.000 0.219 110 A C 2.435 180.055 177.584 0.060 0.000 1.182 110 A CA 1.619 53.688 52.037 0.053 0.000 0.633 110 A CB -0.474 18.562 19.000 0.060 0.000 0.819 110 A HN 0.791 nan 8.150 nan 0.000 0.448 111 R N -0.095 120.435 120.500 0.051 0.000 2.204 111 R HA -0.183 4.155 4.340 -0.005 0.000 0.253 111 R C 0.964 177.279 176.300 0.025 0.000 1.172 111 R CA 2.151 58.264 56.100 0.023 0.000 0.994 111 R CB -0.365 29.799 30.300 -0.227 0.000 0.874 111 R HN 0.617 nan 8.270 nan 0.000 0.462 112 I N 0.055 120.647 120.570 0.037 0.000 4.081 112 I HA 0.148 4.315 4.170 -0.005 0.000 0.333 112 I C 0.358 176.509 176.117 0.058 0.000 1.413 112 I CA -0.294 61.037 61.300 0.051 0.000 1.110 112 I CB 0.379 38.429 38.000 0.084 0.000 1.082 112 I HN 0.005 nan 8.210 nan 0.000 0.402 113 L N 0.040 121.297 121.223 0.057 0.000 2.558 113 L HA 0.584 4.922 4.340 -0.005 0.000 0.260 113 L C 0.419 177.315 176.870 0.043 0.000 1.130 113 L CA -0.639 54.233 54.840 0.053 0.000 1.049 113 L CB 1.450 43.544 42.059 0.058 0.000 1.758 113 L HN 0.044 nan 8.230 nan 0.000 0.555 114 T N -3.096 111.480 114.554 0.037 0.000 2.893 114 T HA 0.520 4.868 4.350 -0.005 0.000 0.291 114 T C 0.555 175.270 174.700 0.025 0.000 1.028 114 T CA -0.181 61.937 62.100 0.030 0.000 0.995 114 T CB 1.783 70.667 68.868 0.026 0.000 1.051 114 T HN 0.620 nan 8.240 nan 0.000 0.470 115 A N 0.890 123.723 122.820 0.020 0.000 2.204 115 A HA -0.086 4.231 4.320 -0.005 0.000 0.220 115 A C 2.100 179.688 177.584 0.008 0.000 1.165 115 A CA 1.470 53.514 52.037 0.011 0.000 0.671 115 A CB -0.758 18.249 19.000 0.012 0.000 0.792 115 A HN 0.837 nan 8.150 nan 0.000 0.473 116 E N -0.491 119.719 120.200 0.016 0.000 2.132 116 E HA -0.042 4.305 4.350 -0.005 0.000 0.193 116 E C 2.150 178.766 176.600 0.025 0.000 0.951 116 E CA 0.735 57.146 56.400 0.018 0.000 0.843 116 E CB -0.370 29.341 29.700 0.018 0.000 0.807 116 E HN 0.766 nan 8.360 nan 0.000 0.467 117 Q N 0.404 120.222 119.800 0.030 0.000 2.197 117 Q HA -0.153 4.184 4.340 -0.005 0.000 0.207 117 Q C 2.308 178.336 176.000 0.047 0.000 0.984 117 Q CA 1.348 57.175 55.803 0.040 0.000 0.869 117 Q CB -0.154 28.612 28.738 0.047 0.000 0.906 117 Q HN 0.328 nan 8.270 nan 0.000 0.426 118 I N 0.635 121.228 120.570 0.038 0.000 2.202 118 I HA -0.273 3.894 4.170 -0.005 0.000 0.242 118 I C 2.535 178.685 176.117 0.055 0.000 1.091 118 I CA 1.092 62.415 61.300 0.038 0.000 1.368 118 I CB -0.339 37.659 38.000 -0.004 0.000 1.058 118 I HN 0.155 nan 8.210 nan 0.000 0.410 119 K N 1.308 121.725 120.400 0.029 0.000 2.044 119 K HA -0.245 4.072 4.320 -0.005 0.000 0.210 119 K C 1.922 178.574 176.600 0.085 0.000 1.049 119 K CA 1.911 58.225 56.287 0.046 0.000 0.927 119 K CB 0.001 32.514 32.500 0.022 0.000 0.713 119 K HN 0.370 nan 8.250 nan 0.000 0.443 120 E N 0.603 120.838 120.200 0.058 0.000 2.006 120 E HA -0.178 4.169 4.350 -0.005 0.000 0.192 120 E C 2.186 178.812 176.600 0.043 0.000 0.993 120 E CA 1.586 58.014 56.400 0.046 0.000 0.808 120 E CB -0.225 29.496 29.700 0.035 0.000 0.764 120 E HN 0.286 nan 8.360 nan 0.000 0.449 121 I N 0.582 121.181 120.570 0.048 0.000 2.087 121 I HA -0.356 3.811 4.170 -0.005 0.000 0.240 121 I C 2.582 178.700 176.117 0.001 0.000 1.054 121 I CA 1.701 63.015 61.300 0.024 0.000 1.311 121 I CB -0.568 37.458 38.000 0.044 0.000 1.024 121 I HN 0.172 nan 8.210 nan 0.000 0.402 122 Y N 1.854 122.118 120.300 -0.061 0.000 2.069 122 Y HA -0.389 4.158 4.550 -0.005 0.000 0.278 122 Y C 2.604 178.468 175.900 -0.061 0.000 1.175 122 Y CA 2.442 60.497 58.100 -0.075 0.000 1.134 122 Y CB -0.419 37.995 38.460 -0.078 0.000 0.965 122 Y HN 0.195 nan 8.280 nan 0.000 0.498 123 E N 0.286 120.514 120.200 0.045 0.000 2.097 123 E HA -0.257 4.090 4.350 -0.005 0.000 0.196 123 E C 2.204 178.747 176.600 -0.096 0.000 1.000 123 E CA 1.723 58.114 56.400 -0.015 0.000 0.804 123 E CB -0.621 29.108 29.700 0.048 0.000 0.740 123 E HN 0.549 nan 8.360 nan 0.000 0.454 124 A N 0.985 123.757 122.820 -0.081 0.000 1.851 124 A HA -0.121 4.196 4.320 -0.005 0.000 0.216 124 A C 2.544 180.049 177.584 -0.133 0.000 1.195 124 A CA 2.513 54.499 52.037 -0.085 0.000 0.622 124 A CB -1.435 17.527 19.000 -0.064 0.000 0.831 124 A HN 0.448 nan 8.150 nan 0.000 0.444 125 A N -0.291 122.411 122.820 -0.196 0.000 1.958 125 A HA -0.271 4.046 4.320 -0.005 0.000 0.221 125 A C 1.888 179.356 177.584 -0.193 0.000 1.178 125 A CA 2.044 53.946 52.037 -0.225 0.000 0.642 125 A CB -0.674 18.142 19.000 -0.308 0.000 0.816 125 A HN 0.712 nan 8.150 nan 0.000 0.453 126 E N -0.286 119.768 120.200 -0.244 0.000 2.031 126 E HA -0.186 4.161 4.350 -0.005 0.000 0.193 126 E C 1.614 178.168 176.600 -0.077 0.000 0.994 126 E CA 1.251 57.560 56.400 -0.152 0.000 0.800 126 E CB -0.267 29.321 29.700 -0.186 0.000 0.752 126 E HN 0.747 nan 8.360 nan 0.000 0.447 127 E N 0.291 120.442 120.200 -0.082 0.000 2.533 127 E HA -0.096 4.251 4.350 -0.005 0.000 0.203 127 E C 0.748 177.311 176.600 -0.060 0.000 1.101 127 E CA 0.358 56.723 56.400 -0.058 0.000 0.894 127 E CB 0.050 29.722 29.700 -0.047 0.000 0.843 127 E HN 0.264 nan 8.360 nan 0.000 0.552 128 L N -0.954 120.227 121.223 -0.070 0.000 3.358 128 L HA 0.275 4.613 4.340 -0.005 0.000 0.301 128 L C 1.195 178.024 176.870 -0.069 0.000 1.276 128 L CA -0.142 54.657 54.840 -0.067 0.000 1.028 128 L CB 0.760 42.776 42.059 -0.072 0.000 1.421 128 L HN 0.202 nan 8.230 nan 0.000 0.604 129 G N 0.710 109.461 108.800 -0.082 0.000 2.284 129 G HA2 -0.371 3.586 3.960 -0.005 0.000 0.268 129 G HA3 -0.371 3.586 3.960 -0.005 0.000 0.268 129 G C 0.533 175.445 174.900 0.021 0.000 0.980 129 G CA 0.828 45.844 45.100 -0.141 0.000 0.631 129 G HN 0.334 nan 8.290 nan 0.000 0.548 130 M N 0.843 120.460 119.600 0.028 0.000 2.198 130 M HA 0.362 4.839 4.480 -0.005 0.000 0.315 130 M C 0.157 176.468 176.300 0.019 0.000 1.134 130 M CA 0.125 55.444 55.300 0.031 0.000 1.171 130 M CB 0.292 32.838 32.600 -0.091 0.000 1.413 130 M HN 0.054 nan 8.290 nan 0.000 0.467 131 D N 0.149 120.511 120.400 -0.064 0.000 2.268 131 D HA 0.438 5.076 4.640 -0.005 0.000 0.249 131 D C -1.018 175.154 176.300 -0.214 0.000 1.008 131 D CA -0.187 53.717 54.000 -0.161 0.000 0.939 131 D CB 1.852 42.618 40.800 -0.056 0.000 1.170 131 D HN 0.413 nan 8.370 nan 0.000 0.468 132 S N 0.658 116.257 115.700 -0.168 0.000 2.519 132 S HA 0.304 4.771 4.470 -0.005 0.000 0.309 132 S C -0.533 174.051 174.600 -0.028 0.000 1.100 132 S CA -0.648 57.479 58.200 -0.123 0.000 1.059 132 S CB 1.136 64.302 63.200 -0.058 0.000 1.008 132 S HN 0.282 nan 8.310 nan 0.000 0.478 133 L N 5.915 127.097 121.223 -0.070 0.000 2.315 133 L HA 0.450 4.788 4.340 -0.005 0.000 0.278 133 L C -0.790 176.083 176.870 0.005 0.000 1.088 133 L CA -0.299 54.536 54.840 -0.009 0.000 0.899 133 L CB 0.040 42.079 42.059 -0.033 0.000 1.277 133 L HN 0.417 nan 8.230 nan 0.000 0.431 134 V N 4.093 124.025 119.914 0.030 0.000 2.421 134 V HA 0.136 4.254 4.120 -0.005 0.000 0.271 134 V C 0.642 176.753 176.094 0.027 0.000 1.031 134 V CA -0.269 62.044 62.300 0.021 0.000 1.032 134 V CB 0.207 32.020 31.823 -0.016 0.000 1.009 134 V HN 0.724 nan 8.190 nan 0.000 0.477 135 E N 4.187 124.402 120.200 0.024 0.000 2.174 135 E HA 0.564 4.912 4.350 -0.005 0.000 0.282 135 E C -0.727 175.907 176.600 0.058 0.000 0.992 135 E CA -0.552 55.865 56.400 0.029 0.000 0.803 135 E CB 1.704 31.404 29.700 0.000 0.000 1.090 135 E HN 0.693 nan 8.360 nan 0.000 0.396 136 V N 2.480 122.444 119.914 0.082 0.000 2.823 136 V HA 0.468 4.585 4.120 -0.005 0.000 0.312 136 V C 0.003 176.203 176.094 0.176 0.000 1.072 136 V CA -0.611 61.772 62.300 0.138 0.000 0.937 136 V CB 1.737 33.627 31.823 0.112 0.000 1.013 136 V HN 0.905 nan 8.190 nan 0.000 0.430 137 H N 1.105 120.180 119.070 0.008 0.000 3.052 137 H HA 0.557 5.110 4.556 -0.004 0.000 0.257 137 H C -0.107 175.220 175.328 -0.003 0.000 1.193 137 H CA 0.297 56.343 56.048 -0.004 0.000 1.072 137 H CB 0.020 29.781 29.762 -0.002 0.000 1.685 137 H HN 1.062 nan 8.280 nan 0.000 0.630 138 S N -0.455 115.121 115.700 -0.207 0.000 2.643 138 S HA 0.365 4.832 4.470 -0.005 0.000 0.266 138 S C 0.407 174.947 174.600 -0.100 0.000 1.130 138 S CA -0.963 57.090 58.200 -0.245 0.000 0.817 138 S CB 1.962 64.882 63.200 -0.467 0.000 1.107 138 S HN 0.152 nan 8.310 nan 0.000 0.471 139 R N 0.708 121.157 120.500 -0.085 0.000 2.092 139 R HA 0.023 4.360 4.340 -0.005 0.000 0.231 139 R C 2.197 178.482 176.300 -0.025 0.000 1.119 139 R CA 1.477 57.549 56.100 -0.047 0.000 0.970 139 R CB -0.415 29.856 30.300 -0.048 0.000 0.864 139 R HN 0.842 nan 8.270 nan 0.000 0.440 140 E N 1.333 121.510 120.200 -0.039 0.000 2.048 140 E HA -0.271 4.076 4.350 -0.005 0.000 0.202 140 E C 1.088 177.709 176.600 0.035 0.000 1.021 140 E CA 2.193 58.589 56.400 -0.006 0.000 0.825 140 E CB -0.008 29.680 29.700 -0.019 0.000 0.756 140 E HN 0.223 nan 8.360 nan 0.000 0.454 141 D N 0.406 120.838 120.400 0.053 0.000 2.116 141 D HA -0.203 4.434 4.640 -0.005 0.000 0.193 141 D C 2.057 178.423 176.300 0.110 0.000 0.998 141 D CA 1.257 55.320 54.000 0.106 0.000 0.836 141 D CB -0.303 40.596 40.800 0.166 0.000 0.951 141 D HN 0.244 nan 8.370 nan 0.000 0.449 142 L N 0.691 121.979 121.223 0.107 0.000 2.083 142 L HA -0.161 4.177 4.340 -0.005 0.000 0.209 142 L C 2.377 179.371 176.870 0.206 0.000 1.083 142 L CA 0.945 55.895 54.840 0.183 0.000 0.752 142 L CB -0.373 41.726 42.059 0.068 0.000 0.899 142 L HN 0.043 nan 8.230 nan 0.000 0.433 143 E N 0.406 120.664 120.200 0.096 0.000 2.023 143 E HA -0.268 4.079 4.350 -0.005 0.000 0.196 143 E C 2.047 178.708 176.600 0.102 0.000 1.003 143 E CA 1.300 57.745 56.400 0.076 0.000 0.809 143 E CB -0.239 29.483 29.700 0.036 0.000 0.755 143 E HN 0.409 nan 8.360 nan 0.000 0.449 144 K N 1.094 121.542 120.400 0.081 0.000 2.002 144 K HA -0.124 4.193 4.320 -0.005 0.000 0.209 144 K C 2.281 178.912 176.600 0.051 0.000 1.048 144 K CA 1.348 57.670 56.287 0.059 0.000 0.930 144 K CB -0.172 32.360 32.500 0.052 0.000 0.714 144 K HN -0.077 nan 8.250 nan 0.000 0.438 145 V N 0.973 120.926 119.914 0.064 0.000 2.250 145 V HA -0.262 3.856 4.120 -0.005 0.000 0.250 145 V C 2.117 178.139 176.094 -0.119 0.000 1.060 145 V CA 2.019 64.303 62.300 -0.027 0.000 1.030 145 V CB -0.535 31.292 31.823 0.006 0.000 0.643 145 V HN 0.285 nan 8.190 nan 0.000 0.445 146 F N 0.577 120.494 119.950 -0.056 0.000 2.748 146 F HA -0.036 4.488 4.527 -0.005 0.000 0.299 146 F C 2.555 178.326 175.800 -0.049 0.000 1.154 146 F CA 0.924 58.887 58.000 -0.062 0.000 1.446 146 F CB -0.579 38.393 39.000 -0.046 0.000 1.112 146 F HN 0.258 nan 8.300 nan 0.000 0.584 147 S N -1.194 114.566 115.700 0.099 0.000 2.399 147 S HA -0.131 4.336 4.470 -0.005 0.000 0.231 147 S C 1.879 176.484 174.600 0.007 0.000 1.022 147 S CA 1.574 59.806 58.200 0.053 0.000 0.983 147 S CB -0.568 62.655 63.200 0.039 0.000 0.803 147 S HN 0.233 nan 8.310 nan 0.000 0.480 148 V N 0.746 120.635 119.914 -0.042 0.000 3.219 148 V HA 0.483 4.600 4.120 -0.005 0.000 0.240 148 V C 0.478 176.488 176.094 -0.140 0.000 1.222 148 V CA 0.321 62.580 62.300 -0.068 0.000 1.181 148 V CB 0.470 32.262 31.823 -0.052 0.000 0.941 148 V HN 0.671 nan 8.190 nan 0.000 0.471 149 I N -2.050 118.356 120.570 -0.274 0.000 3.264 149 I HA 0.674 4.841 4.170 -0.005 0.000 0.309 149 I C -0.507 175.257 176.117 -0.589 0.000 1.099 149 I CA -1.112 59.922 61.300 -0.443 0.000 0.989 149 I CB 1.962 39.509 38.000 -0.756 0.000 1.250 149 I HN -0.193 nan 8.210 nan 0.000 0.478 150 R N 1.812 121.958 120.500 -0.590 0.000 2.738 150 R HA 0.381 4.718 4.340 -0.005 0.000 0.280 150 R C -2.665 173.365 176.300 -0.450 0.000 1.456 150 R CA -1.599 54.192 56.100 -0.514 0.000 1.612 150 R CB -0.143 30.045 30.300 -0.187 0.000 1.286 150 R HN 0.539 nan 8.270 nan 0.000 0.660 151 P HA 0.013 nan 4.420 nan 0.000 0.262 151 P C 0.053 177.313 177.300 -0.067 0.000 1.182 151 P CA 0.076 62.993 63.100 -0.306 0.000 0.761 151 P CB 1.057 32.570 31.700 -0.313 0.000 0.795 152 K N 2.036 122.469 120.400 0.056 0.000 2.432 152 K HA 0.134 4.451 4.320 -0.005 0.000 0.196 152 K C 0.713 177.342 176.600 0.049 0.000 1.038 152 K CA 0.672 56.985 56.287 0.044 0.000 0.986 152 K CB -0.035 32.481 32.500 0.027 0.000 0.782 152 K HN 0.508 nan 8.250 nan 0.000 0.485 153 I N 1.094 121.701 120.570 0.063 0.000 2.571 153 I HA 0.344 4.511 4.170 -0.005 0.000 0.289 153 I C -0.907 175.251 176.117 0.068 0.000 1.115 153 I CA -0.702 60.644 61.300 0.076 0.000 1.045 153 I CB 2.179 40.246 38.000 0.112 0.000 1.238 153 I HN -0.145 nan 8.210 nan 0.000 0.424 154 I N 4.022 124.635 120.570 0.072 0.000 2.582 154 I HA 0.568 4.735 4.170 -0.005 0.000 0.292 154 I C 0.049 176.203 176.117 0.061 0.000 1.066 154 I CA -0.559 60.782 61.300 0.068 0.000 1.053 154 I CB 2.412 40.471 38.000 0.098 0.000 1.241 154 I HN 0.666 nan 8.210 nan 0.000 0.421 155 G N 6.595 115.426 108.800 0.051 0.000 2.417 155 G HA2 0.665 4.622 3.960 -0.005 0.000 0.320 155 G HA3 0.665 4.622 3.960 -0.005 0.000 0.320 155 G C -0.672 174.246 174.900 0.030 0.000 1.204 155 G CA -0.428 44.695 45.100 0.039 0.000 0.923 155 G HN 0.479 nan 8.290 nan 0.000 0.466 156 I N 3.103 123.681 120.570 0.013 0.000 2.291 156 I HA 0.187 4.354 4.170 -0.005 0.000 0.290 156 I C -0.191 175.920 176.117 -0.010 0.000 1.050 156 I CA -0.665 60.637 61.300 0.003 0.000 1.245 156 I CB 0.794 38.778 38.000 -0.027 0.000 1.405 156 I HN 0.295 nan 8.210 nan 0.000 0.478 157 N N 4.088 122.797 118.700 0.015 0.000 2.335 157 N HA 0.453 5.191 4.740 -0.005 0.000 0.304 157 N C -1.070 174.456 175.510 0.026 0.000 1.135 157 N CA -0.308 52.743 53.050 0.003 0.000 0.817 157 N CB 2.345 40.831 38.487 -0.003 0.000 1.294 157 N HN 0.315 nan 8.380 nan 0.000 0.497 158 T N 1.804 116.358 114.554 -0.000 0.000 2.809 158 T HA 0.284 4.631 4.350 -0.005 0.000 0.296 158 T C 0.242 174.951 174.700 0.015 0.000 1.015 158 T CA -0.537 61.571 62.100 0.013 0.000 0.954 158 T CB 0.797 69.644 68.868 -0.036 0.000 0.950 158 T HN 0.378 nan 8.240 nan 0.000 0.450 159 R N 2.999 123.519 120.500 0.034 0.000 2.523 159 R HA -0.068 4.270 4.340 -0.005 0.000 0.281 159 R C -0.206 176.104 176.300 0.017 0.000 0.969 159 R CA -0.017 56.092 56.100 0.014 0.000 1.093 159 R CB 0.203 30.511 30.300 0.013 0.000 0.917 159 R HN 0.570 nan 8.270 nan 0.000 0.408 160 D N 6.507 126.917 120.400 0.018 0.000 2.719 160 D HA -0.077 4.561 4.640 -0.005 0.000 0.265 160 D C -0.070 176.241 176.300 0.018 0.000 1.360 160 D CA 0.763 54.776 54.000 0.021 0.000 1.438 160 D CB -0.426 40.391 40.800 0.029 0.000 1.158 160 D HN 0.270 nan 8.370 nan 0.000 0.537 161 L N -0.668 120.567 121.223 0.020 0.000 2.446 161 L HA 0.309 4.647 4.340 -0.005 0.000 0.268 161 L C 0.447 177.336 176.870 0.032 0.000 0.975 161 L CA -0.973 53.880 54.840 0.023 0.000 0.848 161 L CB 1.818 43.889 42.059 0.021 0.000 1.225 161 L HN -0.174 nan 8.230 nan 0.000 0.410 162 D N 0.651 121.078 120.400 0.046 0.000 2.417 162 D HA -0.154 4.484 4.640 -0.005 0.000 0.225 162 D C 0.272 176.633 176.300 0.101 0.000 0.983 162 D CA 0.664 54.710 54.000 0.076 0.000 0.949 162 D CB -0.125 40.718 40.800 0.071 0.000 0.879 162 D HN 0.587 nan 8.370 nan 0.000 0.520 163 T N 1.076 115.673 114.554 0.073 0.000 2.933 163 T HA 0.005 4.353 4.350 -0.005 0.000 0.263 163 T C 0.607 175.372 174.700 0.109 0.000 0.925 163 T CA -0.410 61.744 62.100 0.089 0.000 1.156 163 T CB -0.497 68.406 68.868 0.058 0.000 0.916 163 T HN 0.120 nan 8.240 nan 0.000 0.601 164 F N 3.583 123.542 119.950 0.015 0.000 2.043 164 F HA -0.235 4.289 4.527 -0.006 0.000 0.297 164 F C 2.260 178.072 175.800 0.021 0.000 1.118 164 F CA 1.780 59.787 58.000 0.012 0.000 1.202 164 F CB 0.003 39.014 39.000 0.017 0.000 0.965 164 F HN 0.451 nan 8.300 nan 0.000 0.482 165 E N 0.565 120.912 120.200 0.245 0.000 2.136 165 E HA -0.302 4.045 4.350 -0.005 0.000 0.208 165 E C 2.369 178.991 176.600 0.037 0.000 1.035 165 E CA 2.309 58.811 56.400 0.170 0.000 0.838 165 E CB -0.957 28.843 29.700 0.165 0.000 0.748 165 E HN 0.555 nan 8.360 nan 0.000 0.459 166 I N 0.556 121.129 120.570 0.007 0.000 2.394 166 I HA -0.224 3.943 4.170 -0.005 0.000 0.251 166 I C 2.248 178.295 176.117 -0.117 0.000 1.136 166 I CA 0.975 62.259 61.300 -0.026 0.000 1.425 166 I CB -0.171 37.828 38.000 -0.003 0.000 1.079 166 I HN 0.036 nan 8.210 nan 0.000 0.425 167 K N 1.189 121.463 120.400 -0.211 0.000 2.288 167 K HA -0.142 4.175 4.320 -0.005 0.000 0.201 167 K C 1.937 178.282 176.600 -0.424 0.000 1.048 167 K CA 0.993 57.108 56.287 -0.287 0.000 0.956 167 K CB 0.014 32.321 32.500 -0.323 0.000 0.746 167 K HN 0.452 nan 8.250 nan 0.000 0.461 168 K N -0.633 119.445 120.400 -0.536 0.000 2.348 168 K HA 0.117 4.434 4.320 -0.005 0.000 0.194 168 K C 1.314 177.431 176.600 -0.806 0.000 1.052 168 K CA 0.261 56.085 56.287 -0.771 0.000 1.004 168 K CB 0.220 32.247 32.500 -0.788 0.000 0.873 168 K HN -0.107 nan 8.250 nan 0.000 0.523 169 N N 1.482 120.063 118.700 -0.199 0.000 2.250 169 N HA -0.061 4.677 4.740 -0.005 0.000 0.181 169 N C 1.910 177.449 175.510 0.048 0.000 1.017 169 N CA 0.991 54.157 53.050 0.194 0.000 0.866 169 N CB -0.136 38.478 38.487 0.212 0.000 0.985 169 N HN -0.025 nan 8.380 nan 0.000 0.429 170 V N 1.767 121.637 119.914 -0.074 0.000 2.380 170 V HA -0.211 3.907 4.120 -0.005 0.000 0.251 170 V C 2.380 178.417 176.094 -0.094 0.000 1.063 170 V CA 1.154 63.413 62.300 -0.069 0.000 1.055 170 V CB -0.477 31.294 31.823 -0.086 0.000 0.657 170 V HN 0.168 nan 8.190 nan 0.000 0.455 171 L N -0.747 120.344 121.223 -0.221 0.000 1.961 171 L HA -0.117 4.220 4.340 -0.005 0.000 0.210 171 L C 2.289 179.080 176.870 -0.132 0.000 1.072 171 L CA 2.079 56.767 54.840 -0.253 0.000 0.749 171 L CB -0.754 41.024 42.059 -0.468 0.000 0.889 171 L HN 0.361 nan 8.230 nan 0.000 0.432 172 W N 0.352 121.629 121.300 -0.037 0.000 2.341 172 W HA -0.235 4.423 4.660 -0.004 0.000 0.283 172 W C 2.473 178.973 176.519 -0.031 0.000 1.215 172 W CA 1.551 58.878 57.345 -0.030 0.000 1.211 172 W CB -0.793 28.650 29.460 -0.028 0.000 1.131 172 W HN 0.476 nan 8.180 nan 0.000 0.552 173 E N 0.407 120.711 120.200 0.173 0.000 2.004 173 E HA -0.169 4.178 4.350 -0.005 0.000 0.192 173 E C 2.329 178.951 176.600 0.037 0.000 0.987 173 E CA 1.305 57.757 56.400 0.087 0.000 0.822 173 E CB -0.543 29.189 29.700 0.052 0.000 0.779 173 E HN 0.089 nan 8.360 nan 0.000 0.458 174 L N 0.855 122.081 121.223 0.006 0.000 2.141 174 L HA -0.152 4.186 4.340 -0.005 0.000 0.209 174 L C 2.655 179.520 176.870 -0.009 0.000 1.094 174 L CA 0.087 54.919 54.840 -0.013 0.000 0.763 174 L CB -0.483 41.563 42.059 -0.022 0.000 0.908 174 L HN 0.308 nan 8.230 nan 0.000 0.437 175 L N 1.201 122.425 121.223 0.002 0.000 2.030 175 L HA -0.192 4.145 4.340 -0.005 0.000 0.222 175 L C -0.392 176.483 176.870 0.009 0.000 1.082 175 L CA 2.378 57.223 54.840 0.008 0.000 0.785 175 L CB -1.875 40.200 42.059 0.028 0.000 0.895 175 L HN 0.160 nan 8.230 nan 0.000 0.439 176 P HA -0.054 nan 4.420 nan 0.000 0.239 176 P C 1.651 178.932 177.300 -0.032 0.000 1.184 176 P CA 0.851 63.952 63.100 0.001 0.000 0.760 176 P CB 0.033 31.741 31.700 0.013 0.000 0.884 177 L N -1.585 119.608 121.223 -0.050 0.000 2.221 177 L HA 0.049 4.387 4.340 -0.005 0.000 0.202 177 L C 1.188 177.962 176.870 -0.160 0.000 1.074 177 L CA 0.147 54.924 54.840 -0.105 0.000 0.795 177 L CB -0.774 41.220 42.059 -0.109 0.000 0.960 177 L HN -0.121 nan 8.230 nan 0.000 0.458 178 V N -1.164 118.684 119.914 -0.110 0.000 2.843 178 V HA 0.225 4.342 4.120 -0.005 0.000 0.305 178 V C -2.123 173.940 176.094 -0.053 0.000 1.065 178 V CA -1.728 60.516 62.300 -0.093 0.000 1.116 178 V CB -0.401 31.441 31.823 0.031 0.000 0.968 178 V HN -0.010 nan 8.190 nan 0.000 0.487 179 P HA 0.053 nan 4.420 nan 0.000 0.265 179 P C 0.248 177.562 177.300 0.024 0.000 1.187 179 P CA 0.297 63.405 63.100 0.013 0.000 0.766 179 P CB 0.246 31.996 31.700 0.083 0.000 0.820 180 D N 1.630 122.038 120.400 0.013 0.000 2.400 180 D HA -0.150 4.488 4.640 -0.005 0.000 0.242 180 D C 0.254 176.567 176.300 0.023 0.000 1.077 180 D CA 0.687 54.696 54.000 0.015 0.000 0.943 180 D CB -0.399 40.406 40.800 0.009 0.000 0.882 180 D HN 0.496 nan 8.370 nan 0.000 0.529 181 D N -1.329 119.091 120.400 0.033 0.000 2.530 181 D HA -0.037 4.600 4.640 -0.005 0.000 0.253 181 D C 0.060 176.385 176.300 0.042 0.000 1.338 181 D CA -0.312 53.708 54.000 0.034 0.000 0.806 181 D CB -0.408 40.411 40.800 0.033 0.000 1.160 181 D HN -0.040 nan 8.370 nan 0.000 0.514 182 T N 0.859 115.446 114.554 0.055 0.000 2.856 182 T HA 0.378 4.725 4.350 -0.005 0.000 0.292 182 T C 0.080 174.810 174.700 0.049 0.000 0.980 182 T CA -0.295 61.844 62.100 0.065 0.000 1.091 182 T CB 1.243 70.175 68.868 0.107 0.000 0.936 182 T HN -0.097 nan 8.240 nan 0.000 0.503 183 V N 6.044 125.983 119.914 0.041 0.000 2.585 183 V HA 0.270 4.387 4.120 -0.005 0.000 0.296 183 V C 0.198 176.316 176.094 0.040 0.000 1.035 183 V CA -0.156 62.162 62.300 0.030 0.000 1.084 183 V CB 1.089 32.924 31.823 0.021 0.000 0.953 183 V HN 0.739 nan 8.190 nan 0.000 0.483 184 V N 5.728 125.659 119.914 0.029 0.000 2.540 184 V HA 0.498 4.615 4.120 -0.005 0.000 0.302 184 V C -0.189 175.917 176.094 0.019 0.000 1.035 184 V CA -0.605 61.713 62.300 0.029 0.000 0.873 184 V CB 1.911 33.747 31.823 0.021 0.000 0.992 184 V HN 0.576 nan 8.190 nan 0.000 0.428 185 V N 3.164 123.095 119.914 0.029 0.000 2.581 185 V HA 0.811 4.928 4.120 -0.005 0.000 0.303 185 V C 0.331 176.427 176.094 0.004 0.000 1.041 185 V CA -0.540 61.775 62.300 0.025 0.000 0.907 185 V CB 1.954 33.814 31.823 0.063 0.000 0.994 185 V HN 1.009 nan 8.190 nan 0.000 0.442 186 A N 4.027 126.838 122.820 -0.014 0.000 2.258 186 A HA 0.716 5.033 4.320 -0.005 0.000 0.316 186 A C -0.173 177.392 177.584 -0.033 0.000 1.279 186 A CA -0.548 51.462 52.037 -0.046 0.000 0.876 186 A CB 0.335 19.287 19.000 -0.080 0.000 1.170 186 A HN 0.860 nan 8.150 nan 0.000 0.520 187 E N 1.039 121.219 120.200 -0.034 0.000 2.232 187 E HA 0.611 4.959 4.350 -0.005 0.000 0.264 187 E C -0.528 176.048 176.600 -0.040 0.000 0.973 187 E CA -0.922 55.466 56.400 -0.020 0.000 0.849 187 E CB 1.245 30.939 29.700 -0.009 0.000 1.198 187 E HN 0.642 nan 8.360 nan 0.000 0.407 188 S N -0.038 115.652 115.700 -0.017 0.000 3.416 188 S HA -0.031 4.436 4.470 -0.005 0.000 0.534 188 S C -0.119 174.450 174.600 -0.051 0.000 0.664 188 S CA 0.513 58.701 58.200 -0.020 0.000 1.377 188 S CB -0.937 62.243 63.200 -0.033 0.000 1.037 188 S HN 0.978 nan 8.310 nan 0.000 0.845 189 G N 1.899 110.703 108.800 0.007 0.000 2.345 189 G HA2 0.473 4.430 3.960 -0.005 0.000 0.285 189 G HA3 0.473 4.430 3.960 -0.005 0.000 0.285 189 G C -0.747 174.240 174.900 0.145 0.000 1.297 189 G CA -0.286 44.823 45.100 0.016 0.000 0.875 189 G HN 1.471 nan 8.290 nan 0.000 0.506 190 I N -0.156 120.538 120.570 0.206 0.000 6.847 190 I HA -0.224 3.944 4.170 -0.005 0.000 0.126 190 I C 1.503 177.842 176.117 0.369 0.000 1.831 190 I CA 1.073 62.526 61.300 0.256 0.000 2.038 190 I CB -0.804 37.292 38.000 0.161 0.000 3.553 190 I HN 0.959 nan 8.210 nan 0.000 0.169 191 K N 1.690 122.293 120.400 0.338 0.000 2.314 191 K HA 0.084 4.401 4.320 -0.005 0.000 0.198 191 K C 0.443 177.162 176.600 0.198 0.000 1.045 191 K CA 0.764 57.162 56.287 0.185 0.000 0.988 191 K CB 0.557 33.013 32.500 -0.073 0.000 0.783 191 K HN 0.465 nan 8.250 nan 0.000 0.484 192 D N 0.166 120.654 120.400 0.147 0.000 2.629 192 D HA 0.279 4.917 4.640 -0.005 0.000 0.250 192 D C -2.273 174.009 176.300 -0.030 0.000 1.126 192 D CA -2.755 51.287 54.000 0.070 0.000 0.852 192 D CB 2.280 43.039 40.800 -0.068 0.000 1.335 192 D HN -0.253 nan 8.370 nan 0.000 0.518 193 P HA -0.096 nan 4.420 nan 0.000 0.218 193 P C 1.113 178.200 177.300 -0.356 0.000 1.148 193 P CA 0.828 63.842 63.100 -0.144 0.000 0.822 193 P CB 0.156 31.913 31.700 0.094 0.000 0.784 194 R N 0.530 120.442 120.500 -0.980 0.000 2.371 194 R HA -0.173 4.165 4.340 -0.005 0.000 0.226 194 R C 1.514 177.402 176.300 -0.687 0.000 1.132 194 R CA 1.108 56.248 56.100 -1.600 0.000 1.027 194 R CB -0.356 29.109 30.300 -1.392 0.000 0.848 194 R HN 0.289 nan 8.270 nan 0.000 0.479 195 E N 0.084 120.082 120.200 -0.336 0.000 2.208 195 E HA -0.117 4.230 4.350 -0.005 0.000 0.193 195 E C 1.508 178.063 176.600 -0.076 0.000 0.988 195 E CA 0.685 57.011 56.400 -0.124 0.000 0.828 195 E CB 0.067 29.765 29.700 -0.005 0.000 0.763 195 E HN 0.409 nan 8.360 nan 0.000 0.478 196 L N 1.019 122.197 121.223 -0.076 0.000 2.551 196 L HA -0.061 4.276 4.340 -0.005 0.000 0.228 196 L C 2.359 179.245 176.870 0.027 0.000 1.153 196 L CA 0.694 55.532 54.840 -0.003 0.000 0.851 196 L CB -0.418 41.663 42.059 0.037 0.000 0.959 196 L HN 0.061 nan 8.230 nan 0.000 0.451 197 K N 0.523 120.914 120.400 -0.016 0.000 2.217 197 K HA -0.137 4.180 4.320 -0.005 0.000 0.202 197 K C 1.155 177.781 176.600 0.044 0.000 1.051 197 K CA 1.158 57.466 56.287 0.036 0.000 0.952 197 K CB 0.239 32.731 32.500 -0.013 0.000 0.736 197 K HN 0.292 nan 8.250 nan 0.000 0.453 198 D N 0.522 120.948 120.400 0.044 0.000 2.305 198 D HA -0.041 4.596 4.640 -0.005 0.000 0.206 198 D C 1.678 178.041 176.300 0.105 0.000 0.974 198 D CA 0.533 54.591 54.000 0.096 0.000 0.871 198 D CB 0.219 41.119 40.800 0.166 0.000 0.947 198 D HN 0.249 nan 8.370 nan 0.000 0.516 199 L N 0.373 121.635 121.223 0.064 0.000 2.492 199 L HA 0.081 4.418 4.340 -0.005 0.000 0.223 199 L C 0.699 177.592 176.870 0.039 0.000 1.132 199 L CA 0.144 55.009 54.840 0.042 0.000 0.850 199 L CB -0.035 42.026 42.059 0.004 0.000 0.966 199 L HN -0.226 nan 8.230 nan 0.000 0.454 200 R N 0.320 120.847 120.500 0.045 0.000 2.585 200 R HA 0.189 4.526 4.340 -0.005 0.000 0.275 200 R C 1.337 177.659 176.300 0.037 0.000 1.018 200 R CA 0.726 56.849 56.100 0.039 0.000 1.072 200 R CB -0.016 30.311 30.300 0.047 0.000 0.953 200 R HN 0.251 nan 8.270 nan 0.000 0.419 201 G N 1.864 110.680 108.800 0.028 0.000 2.257 201 G HA2 -0.376 3.581 3.960 -0.005 0.000 0.267 201 G HA3 -0.376 3.581 3.960 -0.005 0.000 0.267 201 G C 0.868 175.786 174.900 0.030 0.000 0.984 201 G CA 0.750 45.865 45.100 0.026 0.000 0.626 201 G HN 0.617 nan 8.290 nan 0.000 0.540 202 K N -0.734 119.688 120.400 0.035 0.000 2.348 202 K HA 0.465 4.782 4.320 -0.005 0.000 0.194 202 K C 0.375 176.988 176.600 0.021 0.000 1.052 202 K CA 0.954 57.265 56.287 0.039 0.000 1.004 202 K CB 1.132 33.672 32.500 0.067 0.000 0.873 202 K HN 0.332 nan 8.250 nan 0.000 0.523 203 V N 0.467 120.388 119.914 0.012 0.000 3.147 203 V HA 0.112 4.229 4.120 -0.005 0.000 0.306 203 V C -0.215 175.879 176.094 -0.001 0.000 1.209 203 V CA -0.882 61.419 62.300 0.000 0.000 1.023 203 V CB 2.076 33.890 31.823 -0.016 0.000 1.059 203 V HN 0.018 nan 8.190 nan 0.000 0.435 204 N N 0.654 119.351 118.700 -0.005 0.000 2.336 204 N HA 0.459 5.196 4.740 -0.005 0.000 0.177 204 N C 0.228 175.724 175.510 -0.024 0.000 1.018 204 N CA 1.129 54.170 53.050 -0.015 0.000 0.878 204 N CB 0.263 38.739 38.487 -0.019 0.000 0.997 204 N HN 0.924 nan 8.380 nan 0.000 0.433 205 A N -0.429 122.379 122.820 -0.019 0.000 2.602 205 A HA 0.667 4.985 4.320 -0.005 0.000 0.290 205 A C -1.606 175.972 177.584 -0.010 0.000 1.114 205 A CA -0.701 51.324 52.037 -0.021 0.000 0.683 205 A CB 0.970 19.949 19.000 -0.035 0.000 1.281 205 A HN 0.047 nan 8.150 nan 0.000 0.416 206 V N -1.249 118.662 119.914 -0.005 0.000 2.709 206 V HA 0.817 4.934 4.120 -0.005 0.000 0.308 206 V C -0.937 175.171 176.094 0.024 0.000 1.062 206 V CA -0.668 61.631 62.300 -0.001 0.000 0.901 206 V CB 1.431 33.248 31.823 -0.012 0.000 1.003 206 V HN 1.151 nan 8.190 nan 0.000 0.425 207 L N 6.225 127.469 121.223 0.036 0.000 2.276 207 L HA 0.746 5.084 4.340 -0.005 0.000 0.286 207 L C -0.266 176.648 176.870 0.074 0.000 1.024 207 L CA -0.703 54.176 54.840 0.065 0.000 0.826 207 L CB 1.397 43.496 42.059 0.068 0.000 1.211 207 L HN 0.900 nan 8.230 nan 0.000 0.422 208 V N 2.679 122.654 119.914 0.101 0.000 2.370 208 V HA 0.804 4.921 4.120 -0.005 0.000 0.279 208 V C 0.405 176.596 176.094 0.163 0.000 1.029 208 V CA 0.211 62.593 62.300 0.137 0.000 0.870 208 V CB 0.741 32.666 31.823 0.171 0.000 0.984 208 V HN 0.756 nan 8.190 nan 0.000 0.451 209 G N 3.277 112.159 108.800 0.138 0.000 2.601 209 G HA2 0.118 4.076 3.960 -0.005 0.000 0.214 209 G HA3 0.118 4.076 3.960 -0.005 0.000 0.214 209 G C 0.931 175.904 174.900 0.122 0.000 2.067 209 G CA 0.756 45.931 45.100 0.126 0.000 0.774 209 G HN 0.646 nan 8.290 nan 0.000 0.729 210 T N 2.132 116.733 114.554 0.079 0.000 2.929 210 T HA -0.078 4.270 4.350 -0.005 0.000 0.271 210 T C 2.678 177.401 174.700 0.039 0.000 1.085 210 T CA 1.576 63.709 62.100 0.055 0.000 1.125 210 T CB -0.263 68.627 68.868 0.037 0.000 0.874 210 T HN 0.250 nan 8.240 nan 0.000 0.494 211 S N 1.759 117.501 115.700 0.071 0.000 2.387 211 S HA -0.086 4.381 4.470 -0.005 0.000 0.230 211 S C 1.992 176.544 174.600 -0.080 0.000 1.035 211 S CA 1.057 59.286 58.200 0.048 0.000 1.014 211 S CB -0.498 62.847 63.200 0.241 0.000 0.836 211 S HN 0.528 nan 8.310 nan 0.000 0.466 212 I N 1.963 122.600 120.570 0.111 0.000 2.163 212 I HA -0.208 3.959 4.170 -0.005 0.000 0.240 212 I C 2.446 178.559 176.117 -0.008 0.000 1.081 212 I CA 1.358 62.722 61.300 0.108 0.000 1.353 212 I CB -0.573 37.523 38.000 0.160 0.000 1.054 212 I HN 0.281 nan 8.210 nan 0.000 0.407 213 M N 0.304 119.944 119.600 0.068 0.000 2.358 213 M HA -0.137 4.340 4.480 -0.005 0.000 0.264 213 M C 1.622 177.905 176.300 -0.029 0.000 1.064 213 M CA 1.513 56.853 55.300 0.066 0.000 1.093 213 M CB -0.607 32.051 32.600 0.098 0.000 1.401 213 M HN 0.086 nan 8.290 nan 0.000 0.440 214 K N 0.867 121.198 120.400 -0.115 0.000 2.476 214 K HA 0.305 4.622 4.320 -0.005 0.000 0.196 214 K C -0.089 176.358 176.600 -0.255 0.000 1.025 214 K CA -0.316 55.878 56.287 -0.155 0.000 1.138 214 K CB 0.193 32.605 32.500 -0.147 0.000 0.860 214 K HN 0.245 nan 8.250 nan 0.000 0.515 215 A N 1.034 123.675 122.820 -0.298 0.000 2.317 215 A HA 0.186 4.503 4.320 -0.005 0.000 0.327 215 A C 0.881 178.403 177.584 -0.103 0.000 1.178 215 A CA -0.619 51.237 52.037 -0.303 0.000 0.817 215 A CB 1.086 19.793 19.000 -0.488 0.000 1.189 215 A HN 0.256 nan 8.150 nan 0.000 0.489 216 E N 2.297 122.462 120.200 -0.057 0.000 2.097 216 E HA -0.211 4.136 4.350 -0.005 0.000 0.196 216 E C 0.375 176.987 176.600 0.019 0.000 1.000 216 E CA 2.273 58.668 56.400 -0.008 0.000 0.804 216 E CB -0.008 29.695 29.700 0.005 0.000 0.740 216 E HN 0.518 nan 8.360 nan 0.000 0.454 217 N N -0.303 118.418 118.700 0.035 0.000 2.664 217 N HA 0.273 5.010 4.740 -0.005 0.000 0.257 217 N C -2.454 173.115 175.510 0.098 0.000 1.108 217 N CA -2.450 50.641 53.050 0.068 0.000 0.822 217 N CB 1.573 40.103 38.487 0.072 0.000 1.199 217 N HN -0.148 nan 8.380 nan 0.000 0.529 218 P HA -0.139 nan 4.420 nan 0.000 0.218 218 P C 1.035 178.379 177.300 0.073 0.000 1.148 218 P CA 1.270 64.425 63.100 0.091 0.000 0.822 218 P CB 0.309 32.057 31.700 0.080 0.000 0.784 219 R N -0.209 120.343 120.500 0.086 0.000 2.090 219 R HA -0.027 4.310 4.340 -0.005 0.000 0.228 219 R C 2.312 178.644 176.300 0.054 0.000 1.110 219 R CA 1.161 57.298 56.100 0.063 0.000 0.973 219 R CB -0.957 29.413 30.300 0.117 0.000 0.869 219 R HN 0.013 nan 8.270 nan 0.000 0.440 220 R N -0.295 120.257 120.500 0.087 0.000 2.115 220 R HA -0.092 4.245 4.340 -0.005 0.000 0.226 220 R C 1.796 178.164 176.300 0.113 0.000 1.100 220 R CA 1.143 57.290 56.100 0.078 0.000 0.980 220 R CB -0.278 30.073 30.300 0.086 0.000 0.875 220 R HN 0.325 nan 8.270 nan 0.000 0.445 221 F N 1.404 121.353 119.950 -0.000 0.000 2.126 221 F HA -0.167 4.358 4.527 -0.003 0.000 0.299 221 F C 1.787 177.587 175.800 0.001 0.000 1.096 221 F CA 1.449 59.457 58.000 0.014 0.000 1.255 221 F CB -0.217 38.779 39.000 -0.006 0.000 0.997 221 F HN -0.032 nan 8.300 nan 0.000 0.479 222 L N -0.425 120.759 121.223 -0.064 0.000 2.095 222 L HA -0.136 4.202 4.340 -0.005 0.000 0.204 222 L C 2.379 179.176 176.870 -0.123 0.000 1.080 222 L CA 1.330 56.071 54.840 -0.166 0.000 0.759 222 L CB -0.687 41.271 42.059 -0.168 0.000 0.914 222 L HN 0.104 nan 8.230 nan 0.000 0.439 223 E N 0.383 120.542 120.200 -0.069 0.000 2.051 223 E HA -0.276 4.072 4.350 -0.005 0.000 0.192 223 E C 1.972 178.521 176.600 -0.085 0.000 0.991 223 E CA 1.697 58.060 56.400 -0.061 0.000 0.799 223 E CB -0.017 29.661 29.700 -0.037 0.000 0.748 223 E HN 0.585 nan 8.360 nan 0.000 0.449 224 E N 0.515 120.672 120.200 -0.073 0.000 2.274 224 E HA -0.168 4.179 4.350 -0.005 0.000 0.194 224 E C 2.023 178.631 176.600 0.013 0.000 0.996 224 E CA 0.675 57.020 56.400 -0.092 0.000 0.840 224 E CB -0.155 29.539 29.700 -0.009 0.000 0.772 224 E HN 0.230 nan 8.360 nan 0.000 0.491 225 M N 0.487 120.056 119.600 -0.052 0.000 2.419 225 M HA 0.012 4.489 4.480 -0.005 0.000 0.264 225 M C 2.316 178.618 176.300 0.003 0.000 1.082 225 M CA 0.918 56.193 55.300 -0.042 0.000 1.119 225 M CB 0.157 32.570 32.600 -0.312 0.000 1.398 225 M HN 0.018 nan 8.290 nan 0.000 0.453 226 R N -0.304 120.168 120.500 -0.046 0.000 2.200 226 R HA 0.065 4.402 4.340 -0.005 0.000 0.208 226 R C 1.877 178.152 176.300 -0.043 0.000 1.033 226 R CA 0.979 57.055 56.100 -0.040 0.000 1.000 226 R CB -0.004 30.263 30.300 -0.056 0.000 0.906 226 R HN 0.441 nan 8.270 nan 0.000 0.462 227 A N -0.246 122.515 122.820 -0.098 0.000 1.970 227 A HA -0.086 4.231 4.320 -0.005 0.000 0.216 227 A C 1.314 178.823 177.584 -0.125 0.000 1.170 227 A CA 0.389 52.319 52.037 -0.178 0.000 0.645 227 A CB -0.387 18.402 19.000 -0.351 0.000 0.816 227 A HN 0.421 nan 8.150 nan 0.000 0.447 228 W N 0.944 122.215 121.300 -0.048 0.000 3.256 228 W HA 0.040 4.697 4.660 -0.005 0.000 0.269 228 W C 2.336 178.834 176.519 -0.034 0.000 1.310 228 W CA 0.697 58.021 57.345 -0.036 0.000 1.673 228 W CB -0.391 29.045 29.460 -0.040 0.000 1.115 228 W HN 0.587 nan 8.180 nan 0.000 0.686 229 S N -0.685 115.101 115.700 0.144 0.000 2.406 229 S HA -0.103 4.364 4.470 -0.005 0.000 0.228 229 S C 0.753 175.388 174.600 0.058 0.000 1.020 229 S CA 0.845 59.091 58.200 0.077 0.000 0.965 229 S CB 0.398 63.615 63.200 0.028 0.000 0.798 229 S HN 0.323 nan 8.310 nan 0.000 0.488 230 E N 0.000 120.229 120.200 0.048 0.000 2.725 230 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 230 E CA 0.000 56.420 56.400 0.034 0.000 0.976 230 E CB 0.000 29.707 29.700 0.011 0.000 0.812 230 E HN 0.000 nan 8.360 nan 0.000 0.440