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 2qi2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRILEEDLKN STYRIRIESL DDLWYLRNIL SEGDEVSAIT FXXXXXXXXX DATA SEQUENCE XXXXERERIP ITIRLKVEKI EFQDFDNRLR ILGXXXXXXX XXKGKHQSIT DATA SEQUENCE VTVDSEISIT KEWDDQHIDL LKEATDEKYV TVYTAVAMDE DEAQIFLIHP DATA SEQUENCE YGIQQVGTVY SGRSGKYXXX XYSEASYFDQ IVNALKNYSN SIIILGPGFA DATA SEQUENCE RDRFARYCAQ RGVNVIGSFP ANRTDSGAVY EFITSADGAK LLSNERIARD DATA SEQUENCE KEIVDEFLVA VKKDMGVYGR DQTESALQMG ALSDLIITDE MFRTEDGRRS DATA SEQUENCE LSIAQTVGTR IHIVSVSNDP GQIVKKFGGF AGILRYRV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.274 176.300 -0.044 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.044 0.000 0.988 1 M CB 0.000 32.553 32.600 -0.078 0.000 1.302 2 R N 2.674 123.159 120.500 -0.026 0.000 2.628 2 R HA 0.747 5.087 4.340 -0.000 0.000 0.288 2 R C -1.675 174.616 176.300 -0.016 0.000 0.980 2 R CA -0.431 55.657 56.100 -0.020 0.000 0.891 2 R CB 1.801 32.098 30.300 -0.005 0.000 1.188 2 R HN 0.686 nan 8.270 nan 0.000 0.450 3 I N 6.589 127.148 120.570 -0.018 0.000 2.312 3 I HA 0.119 4.289 4.170 -0.000 0.000 0.290 3 I C 0.888 177.014 176.117 0.014 0.000 1.008 3 I CA -0.298 61.003 61.300 0.002 0.000 1.226 3 I CB 1.487 39.487 38.000 -0.001 0.000 1.371 3 I HN 0.654 nan 8.210 nan 0.000 0.468 4 L N 5.494 126.731 121.223 0.023 0.000 2.127 4 L HA 0.076 4.416 4.340 -0.000 0.000 0.203 4 L C 0.658 177.535 176.870 0.011 0.000 1.080 4 L CA 0.888 55.739 54.840 0.018 0.000 0.768 4 L CB -0.163 41.909 42.059 0.023 0.000 0.924 4 L HN 0.711 nan 8.230 nan 0.000 0.444 5 E N -0.430 119.777 120.200 0.013 0.000 2.422 5 E HA 0.389 4.739 4.350 -0.000 0.000 0.280 5 E C -1.396 175.180 176.600 -0.040 0.000 1.091 5 E CA -0.985 55.407 56.400 -0.014 0.000 0.849 5 E CB 1.431 31.121 29.700 -0.017 0.000 1.353 5 E HN 0.161 nan 8.360 nan 0.000 0.449 6 E N 0.817 120.953 120.200 -0.106 0.000 2.449 6 E HA 0.461 4.811 4.350 -0.000 0.000 0.278 6 E C -1.481 174.995 176.600 -0.206 0.000 0.992 6 E CA -0.939 55.318 56.400 -0.238 0.000 0.807 6 E CB 2.054 31.470 29.700 -0.473 0.000 1.350 6 E HN 0.361 nan 8.360 nan 0.000 0.462 7 D N 2.549 122.800 120.400 -0.248 0.000 2.378 7 D HA 0.157 4.797 4.640 -0.000 0.000 0.265 7 D C 0.810 176.998 176.300 -0.187 0.000 1.229 7 D CA -0.484 53.420 54.000 -0.160 0.000 0.914 7 D CB 0.998 41.742 40.800 -0.094 0.000 1.140 7 D HN 0.374 nan 8.370 nan 0.000 0.516 8 L N 2.811 123.922 121.223 -0.187 0.000 2.013 8 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 8 L C 2.296 179.116 176.870 -0.084 0.000 1.073 8 L CA 1.594 56.339 54.840 -0.158 0.000 0.753 8 L CB -0.997 40.993 42.059 -0.115 0.000 0.890 8 L HN 0.478 nan 8.230 nan 0.000 0.432 9 K N 0.450 120.814 120.400 -0.061 0.000 2.044 9 K HA -0.204 4.115 4.320 -0.000 0.000 0.210 9 K C 1.054 177.644 176.600 -0.016 0.000 1.049 9 K CA 2.089 58.357 56.287 -0.031 0.000 0.927 9 K CB -0.010 32.474 32.500 -0.027 0.000 0.713 9 K HN 0.347 nan 8.250 nan 0.000 0.443 10 N N 0.268 118.956 118.700 -0.021 0.000 2.279 10 N HA 0.102 4.841 4.740 -0.000 0.000 0.226 10 N C -1.092 174.440 175.510 0.037 0.000 1.126 10 N CA 0.144 53.197 53.050 0.006 0.000 0.846 10 N CB 1.167 39.656 38.487 0.003 0.000 1.050 10 N HN 0.008 nan 8.380 nan 0.000 0.502 11 S N 0.099 115.817 115.700 0.031 0.000 3.447 11 S HA -0.160 4.310 4.470 -0.000 0.000 0.371 11 S C -0.265 174.465 174.600 0.216 0.000 0.951 11 S CA 0.745 59.023 58.200 0.129 0.000 1.269 11 S CB -1.445 61.915 63.200 0.266 0.000 0.919 11 S HN 0.420 nan 8.310 nan 0.000 0.516 12 T N 1.346 115.878 114.554 -0.037 0.000 2.893 12 T HA 0.677 5.027 4.350 -0.000 0.000 0.291 12 T C -0.878 173.662 174.700 -0.267 0.000 1.028 12 T CA -0.417 61.699 62.100 0.026 0.000 0.995 12 T CB 1.166 70.053 68.868 0.031 0.000 1.051 12 T HN 0.230 nan 8.240 nan 0.000 0.470 13 Y N 0.777 121.068 120.300 -0.016 0.000 2.477 13 Y HA 0.602 5.152 4.550 -0.000 0.000 0.347 13 Y C 0.180 176.071 175.900 -0.015 0.000 0.981 13 Y CA -1.151 56.879 58.100 -0.118 0.000 1.033 13 Y CB 1.942 40.216 38.460 -0.310 0.000 1.245 13 Y HN 0.453 nan 8.280 nan 0.000 0.455 14 R N 4.925 125.500 120.500 0.125 0.000 2.295 14 R HA 0.717 5.057 4.340 -0.000 0.000 0.324 14 R C -1.333 175.015 176.300 0.079 0.000 0.968 14 R CA -0.494 55.661 56.100 0.091 0.000 0.837 14 R CB 0.550 30.881 30.300 0.052 0.000 1.133 14 R HN 0.814 nan 8.270 nan 0.000 0.450 15 I N 0.229 120.842 120.570 0.073 0.000 2.646 15 I HA 0.609 4.779 4.170 -0.000 0.000 0.299 15 I C -1.068 175.071 176.117 0.037 0.000 1.036 15 I CA -1.288 60.038 61.300 0.043 0.000 1.074 15 I CB 2.186 40.205 38.000 0.032 0.000 1.258 15 I HN 0.607 nan 8.210 nan 0.000 0.430 16 R N 4.656 125.171 120.500 0.025 0.000 2.387 16 R HA 0.610 4.950 4.340 -0.000 0.000 0.314 16 R C -1.385 174.929 176.300 0.023 0.000 0.958 16 R CA -0.713 55.404 56.100 0.028 0.000 0.846 16 R CB 1.392 31.707 30.300 0.026 0.000 1.147 16 R HN 0.692 nan 8.270 nan 0.000 0.447 17 I N 4.053 124.641 120.570 0.030 0.000 2.471 17 I HA 0.054 4.224 4.170 -0.000 0.000 0.286 17 I C 0.913 177.054 176.117 0.039 0.000 1.079 17 I CA 0.646 61.967 61.300 0.034 0.000 1.398 17 I CB 1.444 39.467 38.000 0.039 0.000 1.403 17 I HN 0.759 nan 8.210 nan 0.000 0.530 18 E N 2.555 122.778 120.200 0.040 0.000 2.330 18 E HA 0.089 4.439 4.350 -0.000 0.000 0.200 18 E C 0.318 176.950 176.600 0.054 0.000 0.922 18 E CA 0.222 56.646 56.400 0.039 0.000 0.935 18 E CB 0.478 30.194 29.700 0.027 0.000 0.917 18 E HN 0.732 nan 8.360 nan 0.000 0.491 19 S N -0.882 114.861 115.700 0.072 0.000 2.709 19 S HA 0.352 4.822 4.470 -0.000 0.000 0.302 19 S C 0.829 175.500 174.600 0.118 0.000 1.127 19 S CA -0.800 57.456 58.200 0.093 0.000 0.905 19 S CB 1.107 64.369 63.200 0.103 0.000 1.151 19 S HN 0.028 nan 8.310 nan 0.000 0.510 20 L N 0.515 121.817 121.223 0.132 0.000 2.027 20 L HA -0.075 4.265 4.340 -0.000 0.000 0.206 20 L C 1.986 178.966 176.870 0.183 0.000 1.074 20 L CA 1.523 56.452 54.840 0.149 0.000 0.745 20 L CB -0.689 41.458 42.059 0.147 0.000 0.898 20 L HN 0.717 nan 8.230 nan 0.000 0.433 21 D N 0.122 120.644 120.400 0.203 0.000 2.228 21 D HA -0.207 4.433 4.640 -0.000 0.000 0.203 21 D C 1.659 178.205 176.300 0.409 0.000 0.988 21 D CA 1.128 55.315 54.000 0.311 0.000 0.864 21 D CB -0.200 40.825 40.800 0.375 0.000 0.928 21 D HN 0.282 nan 8.370 nan 0.000 0.469 22 D N 0.059 120.636 120.400 0.294 0.000 2.221 22 D HA -0.107 4.533 4.640 -0.000 0.000 0.204 22 D C 2.268 178.680 176.300 0.187 0.000 0.982 22 D CA 0.298 54.448 54.000 0.251 0.000 0.857 22 D CB -0.131 40.740 40.800 0.118 0.000 0.934 22 D HN 0.304 nan 8.370 nan 0.000 0.475 23 L N -1.136 120.174 121.223 0.145 0.000 2.093 23 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 23 L C 2.368 179.241 176.870 0.006 0.000 1.085 23 L CA 0.707 55.566 54.840 0.031 0.000 0.755 23 L CB -0.425 41.718 42.059 0.141 0.000 0.904 23 L HN 0.160 nan 8.230 nan 0.000 0.435 24 W N 0.341 121.580 121.300 -0.101 0.000 2.335 24 W HA -0.269 4.391 4.660 -0.000 0.000 0.311 24 W C 2.444 178.762 176.519 -0.335 0.000 1.213 24 W CA 1.601 58.763 57.345 -0.305 0.000 1.274 24 W CB -0.416 28.634 29.460 -0.685 0.000 1.148 24 W HN 0.017 nan 8.180 nan 0.000 0.498 25 Y N -0.108 120.234 120.300 0.069 0.000 2.145 25 Y HA -0.284 4.266 4.550 -0.000 0.000 0.286 25 Y C 2.676 178.459 175.900 -0.196 0.000 1.145 25 Y CA 1.883 59.959 58.100 -0.039 0.000 1.148 25 Y CB -1.107 37.426 38.460 0.122 0.000 0.981 25 Y HN -0.059 nan 8.280 nan 0.000 0.507 26 L N 0.145 121.328 121.223 -0.066 0.000 1.990 26 L HA -0.315 4.025 4.340 -0.000 0.000 0.213 26 L C 2.793 179.457 176.870 -0.342 0.000 1.072 26 L CA 1.643 56.337 54.840 -0.243 0.000 0.755 26 L CB -0.409 41.360 42.059 -0.484 0.000 0.889 26 L HN 0.238 nan 8.230 nan 0.000 0.432 27 R N 0.523 120.766 120.500 -0.429 0.000 2.117 27 R HA -0.238 4.102 4.340 -0.000 0.000 0.243 27 R C 1.644 177.818 176.300 -0.209 0.000 1.143 27 R CA 2.395 58.397 56.100 -0.164 0.000 0.968 27 R CB -0.687 29.574 30.300 -0.066 0.000 0.863 27 R HN 0.502 nan 8.270 nan 0.000 0.444 28 N N -0.166 118.294 118.700 -0.401 0.000 2.409 28 N HA 0.044 4.784 4.740 -0.000 0.000 0.179 28 N C 1.676 177.126 175.510 -0.101 0.000 1.032 28 N CA 0.738 53.577 53.050 -0.352 0.000 0.898 28 N CB 0.076 38.192 38.487 -0.619 0.000 0.971 28 N HN 0.255 nan 8.380 nan 0.000 0.441 29 I N 0.159 120.711 120.570 -0.029 0.000 2.406 29 I HA -0.067 4.103 4.170 -0.000 0.000 0.249 29 I C 0.322 176.476 176.117 0.060 0.000 1.122 29 I CA 0.414 61.803 61.300 0.148 0.000 1.431 29 I CB 0.055 38.145 38.000 0.151 0.000 1.087 29 I HN 0.008 nan 8.210 nan 0.000 0.424 30 L N 0.846 122.065 121.223 -0.007 0.000 2.417 30 L HA 0.208 4.547 4.340 -0.000 0.000 0.268 30 L C 0.139 176.983 176.870 -0.043 0.000 1.158 30 L CA -0.050 54.771 54.840 -0.032 0.000 0.819 30 L CB 0.892 42.991 42.059 0.066 0.000 1.112 30 L HN 0.187 nan 8.230 nan 0.000 0.458 31 S N -0.515 115.121 115.700 -0.107 0.000 2.720 31 S HA 0.292 4.761 4.470 -0.000 0.000 0.287 31 S C 0.390 174.926 174.600 -0.107 0.000 1.168 31 S CA -0.720 57.410 58.200 -0.116 0.000 0.832 31 S CB 1.585 64.678 63.200 -0.179 0.000 1.166 31 S HN 0.773 nan 8.310 nan 0.000 0.493 32 E N 1.478 121.614 120.200 -0.107 0.000 2.520 32 E HA -0.269 4.081 4.350 -0.000 0.000 0.248 32 E C 0.829 177.380 176.600 -0.082 0.000 0.958 32 E CA 1.968 58.313 56.400 -0.091 0.000 1.105 32 E CB -1.298 28.345 29.700 -0.096 0.000 1.086 32 E HN 0.881 nan 8.360 nan 0.000 0.523 33 G N 2.039 110.785 108.800 -0.090 0.000 4.373 33 G HA2 0.296 4.255 3.960 -0.000 0.000 0.337 33 G HA3 0.296 4.255 3.960 -0.000 0.000 0.337 33 G C -1.144 173.705 174.900 -0.085 0.000 1.442 33 G CA -0.487 44.568 45.100 -0.074 0.000 1.150 33 G HN 0.125 nan 8.290 nan 0.000 0.517 34 D N 0.379 120.726 120.400 -0.088 0.000 2.387 34 D HA 0.364 5.004 4.640 -0.000 0.000 0.255 34 D C 0.065 176.337 176.300 -0.045 0.000 1.081 34 D CA -0.198 53.743 54.000 -0.098 0.000 0.994 34 D CB 1.617 42.338 40.800 -0.133 0.000 1.127 34 D HN 0.252 nan 8.370 nan 0.000 0.513 35 E N 0.216 120.400 120.200 -0.026 0.000 2.129 35 E HA 0.439 4.788 4.350 -0.000 0.000 0.268 35 E C -0.966 175.654 176.600 0.033 0.000 0.900 35 E CA -0.635 55.769 56.400 0.006 0.000 0.755 35 E CB 1.842 31.549 29.700 0.011 0.000 1.117 35 E HN 0.047 nan 8.360 nan 0.000 0.410 36 V N 2.010 121.949 119.914 0.041 0.000 2.667 36 V HA 0.488 4.608 4.120 -0.000 0.000 0.308 36 V C -0.182 175.946 176.094 0.057 0.000 1.048 36 V CA -0.638 61.700 62.300 0.063 0.000 0.928 36 V CB 1.948 33.816 31.823 0.075 0.000 1.004 36 V HN 0.577 nan 8.190 nan 0.000 0.444 37 S N 2.143 117.881 115.700 0.063 0.000 2.538 37 S HA 0.907 5.377 4.470 -0.000 0.000 0.288 37 S C -0.716 173.916 174.600 0.054 0.000 1.108 37 S CA 0.171 58.401 58.200 0.050 0.000 0.971 37 S CB 1.589 64.814 63.200 0.041 0.000 1.041 37 S HN 1.425 nan 8.310 nan 0.000 0.483 38 A N 3.365 126.212 122.820 0.046 0.000 2.587 38 A HA 0.814 5.133 4.320 -0.000 0.000 0.293 38 A C -1.717 175.885 177.584 0.030 0.000 1.087 38 A CA -0.648 51.420 52.037 0.051 0.000 0.692 38 A CB 0.982 20.025 19.000 0.072 0.000 1.291 38 A HN 0.678 nan 8.150 nan 0.000 0.407 39 I N 1.931 122.521 120.570 0.033 0.000 2.312 39 I HA 0.451 4.620 4.170 -0.000 0.000 0.290 39 I C 0.807 176.932 176.117 0.015 0.000 1.008 39 I CA 0.395 61.679 61.300 -0.026 0.000 1.226 39 I CB 1.554 39.523 38.000 -0.051 0.000 1.371 39 I HN 0.744 nan 8.210 nan 0.000 0.468 40 T N 2.434 116.961 114.554 -0.045 0.000 2.938 40 T HA 0.758 5.108 4.350 -0.000 0.000 0.285 40 T C -0.258 174.395 174.700 -0.079 0.000 1.028 40 T CA -0.596 61.553 62.100 0.081 0.000 1.005 40 T CB 1.383 70.295 68.868 0.072 0.000 1.157 40 T HN 0.066 nan 8.240 nan 0.000 0.550 56 R N 1.717 121.934 120.500 -0.473 0.000 3.236 56 R HA -0.183 4.156 4.340 -0.000 0.000 0.175 56 R C -0.473 175.595 176.300 -0.387 0.000 0.807 56 R CA 1.267 56.910 56.100 -0.762 0.000 0.893 56 R CB -0.362 29.593 30.300 -0.575 0.000 1.031 56 R HN 0.528 nan 8.270 nan 0.000 0.337 57 E N 2.656 122.637 120.200 -0.364 0.000 2.331 57 E HA 0.339 4.689 4.350 -0.000 0.000 0.275 57 E C -0.658 175.861 176.600 -0.136 0.000 0.895 57 E CA -1.052 55.240 56.400 -0.181 0.000 0.753 57 E CB 2.334 31.963 29.700 -0.119 0.000 1.216 57 E HN 0.405 nan 8.360 nan 0.000 0.434 58 R N 1.433 121.884 120.500 -0.083 0.000 2.532 58 R HA 0.551 4.891 4.340 -0.000 0.000 0.272 58 R C -0.189 176.098 176.300 -0.022 0.000 1.032 58 R CA -0.677 55.394 56.100 -0.047 0.000 1.089 58 R CB 0.889 31.169 30.300 -0.033 0.000 1.098 58 R HN 0.401 nan 8.270 nan 0.000 0.526 59 I N 2.794 123.363 120.570 -0.002 0.000 2.576 59 I HA 0.250 4.420 4.170 -0.000 0.000 0.279 59 I C -2.596 173.534 176.117 0.022 0.000 1.114 59 I CA -2.362 58.945 61.300 0.011 0.000 1.076 59 I CB 1.489 39.501 38.000 0.020 0.000 1.212 59 I HN 0.274 nan 8.210 nan 0.000 0.472 60 P HA 0.601 nan 4.420 nan 0.000 0.284 60 P C -0.616 176.699 177.300 0.025 0.000 1.253 60 P CA -0.302 62.812 63.100 0.023 0.000 0.800 60 P CB 1.539 33.249 31.700 0.017 0.000 0.961 61 I N 0.737 121.324 120.570 0.028 0.000 2.802 61 I HA 0.264 4.434 4.170 -0.000 0.000 0.298 61 I C -0.204 175.924 176.117 0.017 0.000 1.176 61 I CA -0.293 61.023 61.300 0.026 0.000 1.025 61 I CB 2.514 40.533 38.000 0.031 0.000 1.243 61 I HN 0.070 nan 8.210 nan 0.000 0.424 62 T N 6.009 120.570 114.554 0.012 0.000 2.811 62 T HA 0.514 4.864 4.350 -0.000 0.000 0.309 62 T C 0.185 174.878 174.700 -0.013 0.000 1.005 62 T CA -0.260 61.838 62.100 -0.002 0.000 0.955 62 T CB -0.292 68.575 68.868 -0.001 0.000 0.970 62 T HN 0.208 nan 8.240 nan 0.000 0.496 63 I N 3.675 124.235 120.570 -0.017 0.000 2.775 63 I HA 0.061 4.231 4.170 -0.000 0.000 0.290 63 I C 1.588 177.674 176.117 -0.051 0.000 1.203 63 I CA 0.103 61.387 61.300 -0.027 0.000 1.433 63 I CB 0.585 38.576 38.000 -0.015 0.000 1.354 63 I HN 0.446 nan 8.210 nan 0.000 0.579 64 R N 4.962 125.418 120.500 -0.073 0.000 2.492 64 R HA 0.462 4.801 4.340 -0.000 0.000 0.219 64 R C -0.560 175.684 176.300 -0.094 0.000 0.886 64 R CA 0.311 56.356 56.100 -0.091 0.000 1.003 64 R CB 0.699 30.919 30.300 -0.134 0.000 1.345 64 R HN 0.540 nan 8.270 nan 0.000 0.631 65 L N 1.351 122.514 121.223 -0.100 0.000 2.545 65 L HA 0.413 4.753 4.340 -0.000 0.000 0.258 65 L C -1.534 175.257 176.870 -0.132 0.000 0.942 65 L CA -0.731 54.046 54.840 -0.105 0.000 0.855 65 L CB 2.687 44.681 42.059 -0.109 0.000 1.374 65 L HN -0.119 nan 8.230 nan 0.000 0.411 66 K N 2.151 122.457 120.400 -0.157 0.000 2.270 66 K HA 0.625 4.944 4.320 -0.000 0.000 0.255 66 K C -1.071 175.334 176.600 -0.325 0.000 0.936 66 K CA -0.537 55.564 56.287 -0.310 0.000 0.809 66 K CB 2.686 35.045 32.500 -0.234 0.000 1.131 66 K HN 0.162 nan 8.250 nan 0.000 0.427 67 V N 3.022 122.670 119.914 -0.443 0.000 2.334 67 V HA 0.383 4.502 4.120 -0.000 0.000 0.281 67 V C -0.552 175.404 176.094 -0.229 0.000 1.016 67 V CA -0.328 61.826 62.300 -0.243 0.000 0.832 67 V CB 0.883 32.624 31.823 -0.138 0.000 0.999 67 V HN 0.707 nan 8.190 nan 0.000 0.439 68 E N 3.728 123.878 120.200 -0.083 0.000 2.381 68 E HA 0.431 4.781 4.350 -0.000 0.000 0.286 68 E C -1.664 174.858 176.600 -0.130 0.000 0.960 68 E CA -0.807 55.632 56.400 0.065 0.000 0.793 68 E CB 2.615 32.437 29.700 0.203 0.000 1.225 68 E HN 0.451 nan 8.360 nan 0.000 0.420 69 K N 2.788 122.863 120.400 -0.541 0.000 2.292 69 K HA 0.441 4.760 4.320 -0.000 0.000 0.257 69 K C -0.536 175.754 176.600 -0.516 0.000 0.940 69 K CA -0.781 55.013 56.287 -0.822 0.000 0.811 69 K CB 0.851 32.330 32.500 -1.702 0.000 1.120 69 K HN 0.392 nan 8.250 nan 0.000 0.428 70 I N 4.064 124.535 120.570 -0.166 0.000 2.989 70 I HA -0.182 3.988 4.170 -0.000 0.000 0.311 70 I C 0.631 176.777 176.117 0.047 0.000 1.221 70 I CA 1.275 62.619 61.300 0.073 0.000 1.449 70 I CB -0.113 37.991 38.000 0.173 0.000 1.325 70 I HN 0.805 nan 8.210 nan 0.000 0.557 71 E N 2.072 122.367 120.200 0.159 0.000 4.129 71 E HA -0.228 4.121 4.350 -0.000 0.000 0.354 71 E C 0.081 176.873 176.600 0.321 0.000 0.673 71 E CA 0.692 57.202 56.400 0.183 0.000 1.347 71 E CB -1.447 28.356 29.700 0.172 0.000 1.722 71 E HN 0.523 nan 8.360 nan 0.000 0.410 72 F N 0.497 120.527 119.950 0.133 0.000 2.456 72 F HA 0.001 4.528 4.527 -0.000 0.000 0.306 72 F C 2.148 178.020 175.800 0.120 0.000 1.278 72 F CA 0.826 58.897 58.000 0.118 0.000 1.264 72 F CB 0.379 39.450 39.000 0.118 0.000 1.253 72 F HN 0.068 nan 8.300 nan 0.000 0.554 73 Q N -0.640 119.300 119.800 0.234 0.000 2.164 73 Q HA 0.228 4.568 4.340 -0.000 0.000 0.226 73 Q C -1.365 174.710 176.000 0.125 0.000 0.813 73 Q CA -0.236 55.655 55.803 0.146 0.000 0.978 73 Q CB 0.790 29.573 28.738 0.075 0.000 1.149 73 Q HN 0.439 nan 8.270 nan 0.000 0.489 74 D N 0.711 121.196 120.400 0.143 0.000 2.645 74 D HA 0.390 5.029 4.640 -0.000 0.000 0.228 74 D C -1.728 174.743 176.300 0.284 0.000 1.148 74 D CA -0.504 53.583 54.000 0.146 0.000 0.860 74 D CB 1.893 42.706 40.800 0.022 0.000 1.548 74 D HN 0.065 nan 8.370 nan 0.000 0.460 75 F N 0.756 120.761 119.950 0.092 0.000 2.539 75 F HA 0.337 4.863 4.527 -0.000 0.000 0.318 75 F C -1.367 174.472 175.800 0.065 0.000 1.135 75 F CA -0.619 57.439 58.000 0.097 0.000 0.915 75 F CB 1.844 40.894 39.000 0.083 0.000 1.176 75 F HN -0.023 nan 8.300 nan 0.000 0.440 76 D N 4.177 124.322 120.400 -0.425 0.000 2.344 76 D HA 0.291 4.931 4.640 -0.000 0.000 0.239 76 D C -1.053 175.018 176.300 -0.382 0.000 1.064 76 D CA -0.324 53.519 54.000 -0.262 0.000 0.829 76 D CB 0.967 41.673 40.800 -0.155 0.000 1.129 76 D HN 0.355 nan 8.370 nan 0.000 0.506 77 N N 2.569 121.193 118.700 -0.127 0.000 2.457 77 N HA 0.163 4.902 4.740 -0.000 0.000 0.250 77 N C -0.249 175.228 175.510 -0.057 0.000 0.982 77 N CA -0.444 52.568 53.050 -0.064 0.000 0.941 77 N CB 1.570 40.111 38.487 0.089 0.000 1.120 77 N HN 0.271 nan 8.380 nan 0.000 0.505 78 R N 2.823 123.268 120.500 -0.091 0.000 2.500 78 R HA 0.514 4.853 4.340 -0.000 0.000 0.275 78 R C -0.506 175.747 176.300 -0.079 0.000 1.051 78 R CA -0.038 56.010 56.100 -0.086 0.000 1.088 78 R CB 0.453 30.682 30.300 -0.117 0.000 1.063 78 R HN 0.601 nan 8.270 nan 0.000 0.511 79 L N -0.194 120.982 121.223 -0.079 0.000 3.048 79 L HA 0.581 4.921 4.340 -0.000 0.000 0.290 79 L C -1.519 175.361 176.870 0.016 0.000 0.967 79 L CA -1.029 53.781 54.840 -0.051 0.000 1.033 79 L CB 0.871 42.928 42.059 -0.003 0.000 1.616 79 L HN 0.532 nan 8.230 nan 0.000 0.357 80 R N 0.676 121.213 120.500 0.062 0.000 2.507 80 R HA 0.708 5.048 4.340 -0.000 0.000 0.298 80 R C -1.106 175.235 176.300 0.069 0.000 1.087 80 R CA -0.568 55.612 56.100 0.133 0.000 0.917 80 R CB 1.480 31.863 30.300 0.139 0.000 1.173 80 R HN 0.525 nan 8.270 nan 0.000 0.472 81 I N 3.744 124.351 120.570 0.061 0.000 2.880 81 I HA -0.171 3.999 4.170 -0.000 0.000 0.296 81 I C 1.134 177.267 176.117 0.026 0.000 1.220 81 I CA 0.646 61.968 61.300 0.036 0.000 1.435 81 I CB 0.501 38.517 38.000 0.028 0.000 1.339 81 I HN 0.666 nan 8.210 nan 0.000 0.583 82 L N 4.392 125.626 121.223 0.019 0.000 2.854 82 L HA 0.298 4.637 4.340 -0.000 0.000 0.249 82 L C 1.127 178.002 176.870 0.008 0.000 1.091 82 L CA 0.021 54.869 54.840 0.013 0.000 0.935 82 L CB 0.038 42.104 42.059 0.012 0.000 1.367 82 L HN 0.727 nan 8.230 nan 0.000 0.524 94 G N 2.745 111.545 108.800 0.000 0.000 2.349 94 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.213 94 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.213 94 G C -0.394 174.492 174.900 -0.024 0.000 1.044 94 G CA 0.161 45.256 45.100 -0.008 0.000 0.633 94 G HN 0.458 nan 8.290 nan 0.000 0.506 95 K N 1.371 121.748 120.400 -0.038 0.000 2.098 95 K HA 0.660 4.980 4.320 -0.000 0.000 0.244 95 K C 0.405 177.013 176.600 0.013 0.000 1.014 95 K CA -0.635 55.594 56.287 -0.097 0.000 0.917 95 K CB 0.178 32.625 32.500 -0.087 0.000 1.072 95 K HN 0.393 nan 8.250 nan 0.000 0.477 96 H N 1.234 120.302 119.070 -0.003 0.000 2.707 96 H HA 0.223 4.779 4.556 -0.000 0.000 0.359 96 H C 0.123 175.450 175.328 -0.001 0.000 1.113 96 H CA 0.225 56.271 56.048 -0.004 0.000 1.422 96 H CB 0.744 30.503 29.762 -0.006 0.000 1.443 96 H HN 0.335 nan 8.280 nan 0.000 0.591 97 Q N 0.139 120.017 119.800 0.131 0.000 2.885 97 Q HA 0.456 4.796 4.340 -0.000 0.000 0.353 97 Q C -0.990 175.035 176.000 0.041 0.000 0.784 97 Q CA -0.775 55.070 55.803 0.069 0.000 0.840 97 Q CB 2.569 31.340 28.738 0.054 0.000 1.306 97 Q HN 0.724 nan 8.270 nan 0.000 0.510 98 S N -0.055 115.665 115.700 0.033 0.000 2.556 98 S HA 0.589 5.059 4.470 -0.000 0.000 0.280 98 S C -1.460 173.162 174.600 0.037 0.000 1.141 98 S CA -0.764 57.449 58.200 0.022 0.000 0.883 98 S CB 0.847 64.051 63.200 0.007 0.000 1.103 98 S HN 0.399 nan 8.310 nan 0.000 0.453 99 I N 2.507 123.105 120.570 0.046 0.000 2.441 99 I HA 0.471 4.640 4.170 -0.000 0.000 0.295 99 I C -0.002 176.168 176.117 0.088 0.000 0.994 99 I CA -0.322 61.023 61.300 0.075 0.000 1.144 99 I CB 1.706 39.763 38.000 0.096 0.000 1.314 99 I HN 0.817 nan 8.210 nan 0.000 0.445 100 T N 5.502 120.114 114.554 0.096 0.000 2.821 100 T HA 0.426 4.776 4.350 -0.000 0.000 0.307 100 T C 0.014 174.799 174.700 0.143 0.000 1.034 100 T CA -0.348 61.815 62.100 0.106 0.000 0.953 100 T CB 1.086 69.994 68.868 0.068 0.000 0.968 100 T HN 0.217 nan 8.240 nan 0.000 0.462 101 V N 4.819 124.867 119.914 0.224 0.000 2.509 101 V HA 0.727 4.847 4.120 -0.000 0.000 0.284 101 V C 0.754 176.951 176.094 0.173 0.000 1.047 101 V CA -0.497 61.923 62.300 0.201 0.000 0.952 101 V CB 1.175 33.132 31.823 0.224 0.000 0.988 101 V HN 1.073 nan 8.190 nan 0.000 0.469 102 T N 0.555 115.179 114.554 0.116 0.000 2.787 102 T HA 0.576 4.926 4.350 -0.000 0.000 0.297 102 T C -0.501 174.245 174.700 0.077 0.000 1.221 102 T CA -0.779 61.380 62.100 0.099 0.000 1.006 102 T CB 1.278 70.192 68.868 0.076 0.000 1.328 102 T HN 0.262 nan 8.240 nan 0.000 0.509 103 V N 2.670 122.627 119.914 0.072 0.000 2.720 103 V HA 0.133 4.253 4.120 -0.000 0.000 0.307 103 V C 0.827 176.951 176.094 0.049 0.000 1.071 103 V CA 1.462 63.798 62.300 0.060 0.000 1.199 103 V CB -0.342 31.516 31.823 0.058 0.000 0.900 103 V HN 1.160 nan 8.190 nan 0.000 0.494 104 D N 1.367 121.794 120.400 0.045 0.000 2.748 104 D HA -0.144 4.496 4.640 -0.000 0.000 0.189 104 D C 0.710 177.038 176.300 0.047 0.000 0.982 104 D CA 1.284 55.308 54.000 0.039 0.000 1.017 104 D CB -0.890 39.928 40.800 0.030 0.000 1.076 104 D HN 0.612 nan 8.370 nan 0.000 0.446 105 S N 0.230 115.964 115.700 0.056 0.000 2.593 105 S HA 0.303 4.773 4.470 -0.000 0.000 0.269 105 S C 0.304 174.941 174.600 0.062 0.000 1.334 105 S CA 0.064 58.304 58.200 0.067 0.000 1.015 105 S CB 1.660 64.906 63.200 0.077 0.000 0.912 105 S HN 0.098 nan 8.310 nan 0.000 0.541 106 E N 0.829 121.071 120.200 0.071 0.000 2.266 106 E HA 0.548 4.898 4.350 -0.000 0.000 0.268 106 E C -1.185 175.456 176.600 0.069 0.000 0.879 106 E CA -0.567 55.872 56.400 0.064 0.000 0.762 106 E CB 1.403 31.142 29.700 0.064 0.000 1.199 106 E HN 0.250 nan 8.360 nan 0.000 0.422 107 I N 1.425 122.035 120.570 0.067 0.000 2.752 107 I HA 0.223 4.392 4.170 -0.000 0.000 0.295 107 I C -0.689 175.482 176.117 0.090 0.000 1.219 107 I CA -0.549 60.797 61.300 0.076 0.000 1.030 107 I CB 2.220 40.264 38.000 0.075 0.000 1.259 107 I HN 0.369 nan 8.210 nan 0.000 0.423 108 S N 6.176 121.931 115.700 0.092 0.000 2.437 108 S HA 0.702 5.172 4.470 -0.000 0.000 0.305 108 S C -0.268 174.416 174.600 0.141 0.000 1.109 108 S CA -0.434 57.831 58.200 0.109 0.000 1.099 108 S CB 1.186 64.432 63.200 0.076 0.000 1.004 108 S HN 0.313 nan 8.310 nan 0.000 0.475 109 I N 2.800 123.504 120.570 0.222 0.000 2.436 109 I HA 0.373 4.543 4.170 -0.000 0.000 0.289 109 I C -0.308 176.017 176.117 0.347 0.000 1.010 109 I CA -0.427 61.033 61.300 0.267 0.000 1.098 109 I CB 2.169 40.388 38.000 0.366 0.000 1.266 109 I HN 0.414 nan 8.210 nan 0.000 0.434 110 T N 6.293 120.963 114.554 0.193 0.000 2.807 110 T HA 0.701 5.051 4.350 -0.000 0.000 0.279 110 T C -0.565 174.150 174.700 0.025 0.000 0.993 110 T CA -0.823 61.383 62.100 0.178 0.000 0.970 110 T CB 1.664 70.590 68.868 0.097 0.000 0.950 110 T HN 0.806 nan 8.240 nan 0.000 0.441 111 K N 1.005 121.395 120.400 -0.016 0.000 3.238 111 K HA 0.287 4.607 4.320 -0.000 0.000 0.324 111 K C -1.653 174.781 176.600 -0.276 0.000 1.064 111 K CA -1.131 54.998 56.287 -0.263 0.000 0.782 111 K CB 0.953 33.120 32.500 -0.554 0.000 1.465 111 K HN 0.457 nan 8.250 nan 0.000 0.412 112 E N 0.961 120.974 120.200 -0.311 0.000 2.194 112 E HA 0.152 4.502 4.350 -0.000 0.000 0.284 112 E C -1.320 175.116 176.600 -0.274 0.000 1.035 112 E CA -0.621 55.690 56.400 -0.149 0.000 0.836 112 E CB 0.440 30.083 29.700 -0.096 0.000 1.070 112 E HN 0.385 nan 8.360 nan 0.000 0.401 113 W N 6.358 127.682 121.300 0.041 0.000 2.318 113 W HA 0.142 4.802 4.660 -0.000 0.000 0.362 113 W C 0.319 176.906 176.519 0.113 0.000 0.978 113 W CA -0.732 56.664 57.345 0.084 0.000 1.509 113 W CB 0.249 29.808 29.460 0.166 0.000 1.437 113 W HN 0.386 nan 8.180 nan 0.000 0.361 114 D N 0.865 121.419 120.400 0.257 0.000 2.384 114 D HA -0.031 4.608 4.640 -0.000 0.000 0.244 114 D C 0.803 177.271 176.300 0.280 0.000 1.251 114 D CA -0.143 54.009 54.000 0.252 0.000 0.961 114 D CB 1.250 42.205 40.800 0.257 0.000 1.116 114 D HN 0.205 nan 8.370 nan 0.000 0.484 115 D N 0.179 120.693 120.400 0.190 0.000 2.116 115 D HA -0.202 4.438 4.640 -0.000 0.000 0.193 115 D C 1.926 178.294 176.300 0.114 0.000 0.998 115 D CA 1.696 55.775 54.000 0.132 0.000 0.836 115 D CB -0.149 40.696 40.800 0.074 0.000 0.951 115 D HN 0.382 nan 8.370 nan 0.000 0.449 116 Q N 0.023 119.877 119.800 0.090 0.000 2.077 116 Q HA -0.152 4.188 4.340 -0.000 0.000 0.206 116 Q C 2.196 178.195 176.000 -0.001 0.000 0.989 116 Q CA 1.217 57.001 55.803 -0.032 0.000 0.853 116 Q CB -0.537 28.101 28.738 -0.166 0.000 0.907 116 Q HN 0.571 nan 8.270 nan 0.000 0.418 117 H N -0.628 118.561 119.070 0.197 0.000 2.357 117 H HA -0.052 4.504 4.556 -0.000 0.000 0.301 117 H C 1.884 177.384 175.328 0.288 0.000 1.082 117 H CA 1.204 57.389 56.048 0.229 0.000 1.342 117 H CB 0.069 29.927 29.762 0.159 0.000 1.389 117 H HN 0.196 nan 8.280 nan 0.000 0.511 118 I N 1.244 122.033 120.570 0.365 0.000 2.286 118 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 118 I C 1.891 178.037 176.117 0.049 0.000 1.115 118 I CA 1.041 62.441 61.300 0.168 0.000 1.392 118 I CB -0.775 37.305 38.000 0.133 0.000 1.065 118 I HN 0.170 nan 8.210 nan 0.000 0.418 119 D N 0.741 121.179 120.400 0.063 0.000 2.097 119 D HA -0.140 4.500 4.640 -0.000 0.000 0.195 119 D C 2.387 178.708 176.300 0.034 0.000 0.989 119 D CA 0.829 54.840 54.000 0.019 0.000 0.827 119 D CB -0.058 40.753 40.800 0.020 0.000 0.966 119 D HN 0.130 nan 8.370 nan 0.000 0.456 120 L N 0.792 122.071 121.223 0.092 0.000 2.043 120 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 120 L C 2.598 179.517 176.870 0.081 0.000 1.075 120 L CA 1.105 56.050 54.840 0.174 0.000 0.752 120 L CB -1.115 41.060 42.059 0.193 0.000 0.891 120 L HN 0.146 nan 8.230 nan 0.000 0.432 121 L N -0.582 120.649 121.223 0.013 0.000 2.027 121 L HA -0.226 4.114 4.340 -0.000 0.000 0.206 121 L C 2.641 179.407 176.870 -0.173 0.000 1.074 121 L CA 1.216 55.982 54.840 -0.123 0.000 0.745 121 L CB -0.301 41.581 42.059 -0.294 0.000 0.898 121 L HN 0.264 nan 8.230 nan 0.000 0.433 122 K N -0.338 119.968 120.400 -0.157 0.000 2.103 122 K HA -0.254 4.066 4.320 -0.000 0.000 0.207 122 K C 1.935 178.390 176.600 -0.241 0.000 1.048 122 K CA 1.530 57.706 56.287 -0.186 0.000 0.930 122 K CB -0.113 32.287 32.500 -0.167 0.000 0.716 122 K HN 0.356 nan 8.250 nan 0.000 0.444 123 E N 0.861 120.934 120.200 -0.212 0.000 2.046 123 E HA -0.126 4.224 4.350 -0.000 0.000 0.190 123 E C 2.014 178.421 176.600 -0.321 0.000 0.982 123 E CA 0.828 57.087 56.400 -0.234 0.000 0.800 123 E CB -0.023 29.685 29.700 0.013 0.000 0.756 123 E HN 0.289 nan 8.360 nan 0.000 0.449 124 A N 0.424 122.946 122.820 -0.496 0.000 1.978 124 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 124 A C 2.269 179.661 177.584 -0.319 0.000 1.170 124 A CA 2.083 53.708 52.037 -0.687 0.000 0.636 124 A CB -0.826 17.814 19.000 -0.601 0.000 0.810 124 A HN 0.476 nan 8.150 nan 0.000 0.448 125 T N -3.108 111.310 114.554 -0.226 0.000 3.107 125 T HA 0.143 4.493 4.350 -0.000 0.000 0.249 125 T C 0.128 174.761 174.700 -0.113 0.000 1.096 125 T CA 0.354 62.368 62.100 -0.144 0.000 1.012 125 T CB -0.028 68.763 68.868 -0.128 0.000 0.977 125 T HN 0.248 nan 8.240 nan 0.000 0.527 126 D N 2.147 122.470 120.400 -0.128 0.000 2.392 126 D HA 0.140 4.780 4.640 -0.000 0.000 0.228 126 D C 1.305 177.615 176.300 0.017 0.000 1.074 126 D CA -0.581 53.376 54.000 -0.073 0.000 0.838 126 D CB 1.438 42.140 40.800 -0.164 0.000 1.067 126 D HN 0.529 nan 8.370 nan 0.000 0.511 127 E N 3.397 123.612 120.200 0.026 0.000 2.097 127 E HA -0.280 4.070 4.350 -0.000 0.000 0.196 127 E C 0.978 177.635 176.600 0.095 0.000 1.000 127 E CA 1.076 57.503 56.400 0.044 0.000 0.804 127 E CB -0.109 29.607 29.700 0.026 0.000 0.740 127 E HN 0.362 nan 8.360 nan 0.000 0.454 128 K N -0.503 119.984 120.400 0.144 0.000 2.286 128 K HA -0.164 4.156 4.320 -0.000 0.000 0.203 128 K C 1.257 177.994 176.600 0.228 0.000 1.045 128 K CA 1.543 57.941 56.287 0.185 0.000 0.935 128 K CB -0.170 32.471 32.500 0.235 0.000 0.737 128 K HN 0.287 nan 8.250 nan 0.000 0.460 129 Y N -1.335 118.979 120.300 0.024 0.000 2.442 129 Y HA 0.085 4.635 4.550 -0.000 0.000 0.250 129 Y C 1.268 177.207 175.900 0.066 0.000 1.113 129 Y CA -0.061 58.067 58.100 0.047 0.000 1.273 129 Y CB 1.004 39.490 38.460 0.043 0.000 1.138 129 Y HN -0.263 nan 8.280 nan 0.000 0.522 130 V N -0.445 119.577 119.914 0.180 0.000 3.214 130 V HA 0.095 4.215 4.120 -0.000 0.000 0.330 130 V C 0.513 176.644 176.094 0.062 0.000 1.403 130 V CA 0.051 62.435 62.300 0.141 0.000 1.143 130 V CB -0.427 31.449 31.823 0.089 0.000 1.098 130 V HN 0.098 nan 8.190 nan 0.000 0.463 131 T N 1.683 116.238 114.554 0.002 0.000 2.928 131 T HA 0.271 4.621 4.350 -0.000 0.000 0.305 131 T C -0.003 174.532 174.700 -0.275 0.000 1.035 131 T CA 0.501 62.499 62.100 -0.170 0.000 1.145 131 T CB 1.498 70.216 68.868 -0.251 0.000 0.963 131 T HN 0.059 nan 8.240 nan 0.000 0.545 132 V N 4.129 123.825 119.914 -0.362 0.000 2.459 132 V HA 0.442 4.562 4.120 -0.000 0.000 0.295 132 V C -0.924 174.867 176.094 -0.505 0.000 1.029 132 V CA -0.813 61.301 62.300 -0.311 0.000 0.874 132 V CB 0.963 32.710 31.823 -0.127 0.000 0.985 132 V HN 0.772 nan 8.190 nan 0.000 0.438 133 Y N 1.245 121.469 120.300 -0.126 0.000 2.468 133 Y HA 0.533 5.083 4.550 -0.001 0.000 0.342 133 Y C 0.727 176.531 175.900 -0.160 0.000 1.021 133 Y CA -0.768 57.266 58.100 -0.110 0.000 1.079 133 Y CB 1.979 40.384 38.460 -0.091 0.000 1.226 133 Y HN 0.487 nan 8.280 nan 0.000 0.460 134 T N 2.642 117.210 114.554 0.024 0.000 2.744 134 T HA 0.660 5.010 4.350 -0.000 0.000 0.291 134 T C -0.397 174.275 174.700 -0.047 0.000 0.957 134 T CA -0.606 61.447 62.100 -0.078 0.000 1.002 134 T CB 0.372 69.195 68.868 -0.076 0.000 0.919 134 T HN 0.698 nan 8.240 nan 0.000 0.468 135 A N 3.323 126.106 122.820 -0.063 0.000 2.318 135 A HA 0.726 5.046 4.320 -0.000 0.000 0.324 135 A C -0.509 177.074 177.584 -0.002 0.000 1.170 135 A CA -0.674 51.330 52.037 -0.055 0.000 0.810 135 A CB 0.943 19.888 19.000 -0.091 0.000 1.198 135 A HN 0.666 nan 8.150 nan 0.000 0.484 136 V N 2.199 122.084 119.914 -0.048 0.000 2.350 136 V HA 0.597 4.717 4.120 -0.000 0.000 0.285 136 V C 0.424 176.483 176.094 -0.059 0.000 1.014 136 V CA -0.364 61.885 62.300 -0.085 0.000 0.831 136 V CB 1.145 32.861 31.823 -0.178 0.000 1.000 136 V HN 1.109 nan 8.190 nan 0.000 0.433 137 A N 7.962 130.795 122.820 0.022 0.000 2.260 137 A HA 0.887 5.206 4.320 -0.000 0.000 0.312 137 A C -0.169 177.401 177.584 -0.022 0.000 1.321 137 A CA -0.445 51.608 52.037 0.028 0.000 0.928 137 A CB 0.361 19.439 19.000 0.131 0.000 1.158 137 A HN 0.967 nan 8.150 nan 0.000 0.542 138 M N 1.304 120.875 119.600 -0.049 0.000 2.518 138 M HA 0.656 5.136 4.480 -0.000 0.000 0.300 138 M C -1.647 174.665 176.300 0.021 0.000 1.175 138 M CA -0.790 54.490 55.300 -0.034 0.000 0.890 138 M CB 1.875 34.397 32.600 -0.129 0.000 1.710 138 M HN 0.358 nan 8.290 nan 0.000 0.453 139 D N 0.921 121.361 120.400 0.068 0.000 2.567 139 D HA 0.303 4.943 4.640 -0.000 0.000 0.275 139 D C 0.131 176.519 176.300 0.146 0.000 1.195 139 D CA -0.187 53.852 54.000 0.064 0.000 1.087 139 D CB 1.287 42.101 40.800 0.024 0.000 1.165 139 D HN 0.814 nan 8.370 nan 0.000 0.609 140 E N -0.597 119.650 120.200 0.077 0.000 2.385 140 E HA -0.014 4.336 4.350 -0.000 0.000 0.194 140 E C 0.037 176.573 176.600 -0.107 0.000 1.013 140 E CA 0.513 56.964 56.400 0.084 0.000 0.866 140 E CB 0.226 29.941 29.700 0.025 0.000 0.832 140 E HN 0.345 nan 8.360 nan 0.000 0.500 141 D N -1.079 119.243 120.400 -0.130 0.000 2.527 141 D HA 0.085 4.725 4.640 -0.000 0.000 0.224 141 D C -0.127 176.080 176.300 -0.154 0.000 1.217 141 D CA -0.285 53.563 54.000 -0.254 0.000 0.819 141 D CB 0.287 40.984 40.800 -0.171 0.000 1.061 141 D HN 0.054 nan 8.370 nan 0.000 0.515 142 E N 0.004 120.189 120.200 -0.026 0.000 2.422 142 E HA 0.565 4.915 4.350 -0.000 0.000 0.289 142 E C -2.063 174.555 176.600 0.030 0.000 0.985 142 E CA -0.978 55.406 56.400 -0.027 0.000 0.812 142 E CB 1.654 31.297 29.700 -0.095 0.000 1.226 142 E HN 0.083 nan 8.360 nan 0.000 0.419 143 A N 4.133 126.924 122.820 -0.049 0.000 2.375 143 A HA 0.502 4.822 4.320 -0.000 0.000 0.295 143 A C -1.087 176.357 177.584 -0.233 0.000 1.066 143 A CA -0.583 51.377 52.037 -0.128 0.000 0.722 143 A CB 1.599 20.474 19.000 -0.210 0.000 1.206 143 A HN 0.566 nan 8.150 nan 0.000 0.435 144 Q N 1.192 120.857 119.800 -0.226 0.000 2.293 144 Q HA 0.580 4.919 4.340 -0.000 0.000 0.261 144 Q C -1.180 174.512 176.000 -0.513 0.000 0.960 144 Q CA -0.510 55.056 55.803 -0.395 0.000 0.882 144 Q CB 2.138 30.666 28.738 -0.350 0.000 1.275 144 Q HN 0.679 nan 8.270 nan 0.000 0.445 145 I N 2.757 122.949 120.570 -0.630 0.000 2.359 145 I HA 0.405 4.575 4.170 -0.000 0.000 0.294 145 I C -0.794 174.876 176.117 -0.745 0.000 0.987 145 I CA -0.045 60.950 61.300 -0.508 0.000 1.225 145 I CB 0.583 38.387 38.000 -0.326 0.000 1.366 145 I HN 0.409 nan 8.210 nan 0.000 0.466 146 F N 5.148 124.963 119.950 -0.224 0.000 2.588 146 F HA 0.634 5.161 4.527 -0.000 0.000 0.314 146 F C -0.463 175.147 175.800 -0.317 0.000 1.069 146 F CA -0.854 57.002 58.000 -0.239 0.000 0.931 146 F CB 1.407 40.285 39.000 -0.204 0.000 1.260 146 F HN 0.062 nan 8.300 nan 0.000 0.465 147 L N 3.279 124.402 121.223 -0.167 0.000 2.287 147 L HA 0.490 4.829 4.340 -0.000 0.000 0.287 147 L C -0.993 175.606 176.870 -0.451 0.000 1.022 147 L CA -0.802 53.811 54.840 -0.379 0.000 0.814 147 L CB 1.431 43.174 42.059 -0.526 0.000 1.217 147 L HN 0.432 nan 8.230 nan 0.000 0.420 148 I N 3.557 123.920 120.570 -0.345 0.000 2.281 148 I HA 0.182 4.352 4.170 -0.000 0.000 0.293 148 I C 0.495 176.389 176.117 -0.371 0.000 1.085 148 I CA -0.086 61.031 61.300 -0.305 0.000 1.257 148 I CB -0.145 37.784 38.000 -0.119 0.000 1.430 148 I HN 0.381 nan 8.210 nan 0.000 0.489 149 H N 7.757 126.625 119.070 -0.337 0.000 2.547 149 H HA 0.234 4.790 4.556 -0.000 0.000 0.362 149 H C -1.406 173.645 175.328 -0.462 0.000 1.181 149 H CA -1.856 53.902 56.048 -0.482 0.000 1.376 149 H CB 0.662 29.841 29.762 -0.971 0.000 1.488 149 H HN 0.350 nan 8.280 nan 0.000 0.583 150 P HA -0.132 nan 4.420 nan 0.000 0.231 150 P C 0.384 177.622 177.300 -0.102 0.000 1.158 150 P CA 1.439 64.515 63.100 -0.039 0.000 0.763 150 P CB -0.043 31.762 31.700 0.175 0.000 0.805 151 Y N -2.555 117.576 120.300 -0.281 0.000 2.432 151 Y HA 0.673 5.222 4.550 -0.000 0.000 0.252 151 Y C 0.674 176.420 175.900 -0.257 0.000 1.097 151 Y CA -0.381 57.463 58.100 -0.428 0.000 1.250 151 Y CB 0.195 37.913 38.460 -1.237 0.000 1.245 151 Y HN -0.084 nan 8.280 nan 0.000 0.522 152 G N 0.759 109.227 108.800 -0.555 0.000 2.523 152 G HA2 0.462 4.421 3.960 -0.000 0.000 0.291 152 G HA3 0.462 4.421 3.960 -0.000 0.000 0.291 152 G C -1.998 172.747 174.900 -0.259 0.000 1.450 152 G CA -0.974 43.980 45.100 -0.243 0.000 0.790 152 G HN 0.004 nan 8.290 nan 0.000 0.496 153 I N 0.413 120.896 120.570 -0.145 0.000 2.428 153 I HA 0.476 4.646 4.170 -0.000 0.000 0.296 153 I C 0.144 176.268 176.117 0.013 0.000 0.985 153 I CA -0.535 60.669 61.300 -0.160 0.000 1.260 153 I CB 1.487 39.319 38.000 -0.280 0.000 1.389 153 I HN 0.606 nan 8.210 nan 0.000 0.484 154 Q N 4.920 124.744 119.800 0.041 0.000 2.347 154 Q HA 0.261 4.601 4.340 -0.000 0.000 0.265 154 Q C -0.726 175.358 176.000 0.140 0.000 1.024 154 Q CA -0.724 55.155 55.803 0.127 0.000 0.731 154 Q CB 1.648 30.500 28.738 0.190 0.000 1.245 154 Q HN 0.623 nan 8.270 nan 0.000 0.472 155 Q N 2.120 122.039 119.800 0.198 0.000 2.300 155 Q HA 0.090 4.430 4.340 -0.000 0.000 0.280 155 Q C -0.756 175.204 176.000 -0.066 0.000 1.033 155 Q CA 0.476 56.303 55.803 0.041 0.000 0.903 155 Q CB 1.215 29.991 28.738 0.064 0.000 1.195 155 Q HN 0.549 nan 8.270 nan 0.000 0.386 156 V N 3.414 123.203 119.914 -0.208 0.000 3.276 156 V HA 0.574 4.694 4.120 -0.000 0.000 0.319 156 V C 0.084 176.130 176.094 -0.080 0.000 1.476 156 V CA 0.821 63.060 62.300 -0.102 0.000 1.097 156 V CB 0.283 32.004 31.823 -0.171 0.000 0.988 156 V HN 0.948 nan 8.190 nan 0.000 0.473 157 G N -0.406 108.295 108.800 -0.166 0.000 2.359 157 G HA2 0.407 4.366 3.960 -0.000 0.000 0.293 157 G HA3 0.407 4.366 3.960 -0.000 0.000 0.293 157 G C -0.880 173.896 174.900 -0.207 0.000 1.300 157 G CA 0.209 45.237 45.100 -0.120 0.000 0.888 157 G HN 0.136 nan 8.290 nan 0.000 0.541 158 T N -0.444 114.017 114.554 -0.154 0.000 3.767 158 T HA 0.492 4.842 4.350 -0.000 0.000 0.360 158 T C -1.033 173.539 174.700 -0.213 0.000 1.181 158 T CA -0.467 61.484 62.100 -0.248 0.000 1.110 158 T CB 1.631 70.343 68.868 -0.261 0.000 1.201 158 T HN 1.103 nan 8.240 nan 0.000 0.474 159 V N 3.944 123.717 119.914 -0.236 0.000 2.357 159 V HA 0.457 4.577 4.120 -0.000 0.000 0.284 159 V C -0.937 175.121 176.094 -0.061 0.000 1.018 159 V CA -0.882 61.376 62.300 -0.069 0.000 0.841 159 V CB 0.385 32.203 31.823 -0.007 0.000 0.991 159 V HN 0.813 nan 8.190 nan 0.000 0.437 160 Y N 2.327 122.705 120.300 0.130 0.000 2.310 160 Y HA 0.262 4.812 4.550 -0.000 0.000 0.326 160 Y C 1.712 177.648 175.900 0.060 0.000 1.151 160 Y CA 0.094 58.239 58.100 0.074 0.000 1.195 160 Y CB 1.725 40.194 38.460 0.015 0.000 1.210 160 Y HN 0.705 nan 8.280 nan 0.000 0.483 161 S N 0.448 116.090 115.700 -0.097 0.000 2.446 161 S HA 0.118 4.588 4.470 -0.000 0.000 0.225 161 S C 1.760 176.347 174.600 -0.021 0.000 1.016 161 S CA 0.414 58.412 58.200 -0.337 0.000 0.943 161 S CB -0.379 62.115 63.200 -1.176 0.000 0.786 161 S HN 1.306 nan 8.310 nan 0.000 0.508 162 G N 2.020 110.800 108.800 -0.034 0.000 2.189 162 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.267 162 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.267 162 G C 0.838 175.654 174.900 -0.141 0.000 0.975 162 G CA 0.737 45.820 45.100 -0.028 0.000 0.644 162 G HN 0.634 nan 8.290 nan 0.000 0.537 163 R N 1.301 121.585 120.500 -0.361 0.000 2.133 163 R HA -0.224 4.115 4.340 -0.000 0.000 0.245 163 R C 3.054 179.126 176.300 -0.380 0.000 1.137 163 R CA 3.179 58.819 56.100 -0.767 0.000 0.947 163 R CB -0.534 29.204 30.300 -0.937 0.000 0.865 163 R HN 0.870 nan 8.270 nan 0.000 0.437 164 S N -0.888 114.663 115.700 -0.247 0.000 2.365 164 S HA -0.141 4.329 4.470 -0.000 0.000 0.225 164 S C 2.105 176.652 174.600 -0.088 0.000 1.039 164 S CA 1.248 59.357 58.200 -0.152 0.000 1.033 164 S CB -1.114 62.016 63.200 -0.117 0.000 0.887 164 S HN 0.582 nan 8.310 nan 0.000 0.447 165 G N 0.953 109.706 108.800 -0.079 0.000 2.679 165 G HA2 0.091 4.050 3.960 -0.000 0.000 0.212 165 G HA3 0.091 4.050 3.960 -0.000 0.000 0.212 165 G C 1.066 175.961 174.900 -0.010 0.000 1.137 165 G CA 0.160 45.238 45.100 -0.038 0.000 0.787 165 G HN 0.634 nan 8.290 nan 0.000 0.534 166 K N -0.949 119.444 120.400 -0.012 0.000 2.536 166 K HA 0.243 4.562 4.320 -0.000 0.000 0.203 166 K C -0.578 176.062 176.600 0.067 0.000 1.063 166 K CA -0.587 55.727 56.287 0.045 0.000 1.063 166 K CB 0.709 33.287 32.500 0.129 0.000 0.843 166 K HN 0.297 nan 8.250 nan 0.000 0.521 173 S N 4.538 119.749 115.700 -0.814 0.000 2.605 173 S HA 0.265 4.734 4.470 -0.000 0.000 0.308 173 S C 0.521 174.549 174.600 -0.954 0.000 1.113 173 S CA -0.249 57.547 58.200 -0.672 0.000 1.049 173 S CB 1.386 64.391 63.200 -0.324 0.000 1.001 173 S HN 0.921 nan 8.310 nan 0.000 0.480 174 E N 4.110 123.820 120.200 -0.816 0.000 2.333 174 E HA -0.063 4.287 4.350 -0.000 0.000 0.198 174 E C 1.778 177.954 176.600 -0.708 0.000 1.007 174 E CA 1.262 57.258 56.400 -0.674 0.000 0.845 174 E CB -0.090 29.281 29.700 -0.549 0.000 0.766 174 E HN 0.787 nan 8.360 nan 0.000 0.507 175 A N 0.611 123.127 122.820 -0.506 0.000 1.877 175 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 175 A C 2.302 179.789 177.584 -0.162 0.000 1.186 175 A CA 1.844 53.675 52.037 -0.343 0.000 0.620 175 A CB -0.704 18.236 19.000 -0.100 0.000 0.822 175 A HN 0.423 nan 8.150 nan 0.000 0.443 176 S N -1.683 113.947 115.700 -0.116 0.000 2.474 176 S HA -0.145 4.325 4.470 -0.000 0.000 0.235 176 S C 1.739 176.393 174.600 0.090 0.000 0.997 176 S CA 1.185 59.386 58.200 0.001 0.000 0.949 176 S CB -0.580 62.613 63.200 -0.012 0.000 0.766 176 S HN 0.679 nan 8.310 nan 0.000 0.517 177 Y N 1.843 122.097 120.300 -0.077 0.000 2.231 177 Y HA 0.189 4.739 4.550 -0.000 0.000 0.294 177 Y C 1.693 177.704 175.900 0.184 0.000 1.120 177 Y CA 0.307 58.439 58.100 0.052 0.000 1.141 177 Y CB -0.744 37.754 38.460 0.063 0.000 1.022 177 Y HN 0.169 nan 8.280 nan 0.000 0.523 178 F N 1.119 120.897 119.950 -0.287 0.000 2.202 178 F HA -0.154 4.373 4.527 -0.000 0.000 0.301 178 F C 2.198 177.964 175.800 -0.057 0.000 1.082 178 F CA 1.503 59.301 58.000 -0.337 0.000 1.313 178 F CB -1.204 37.336 39.000 -0.767 0.000 1.024 178 F HN 0.175 nan 8.300 nan 0.000 0.495 179 D N -0.575 119.932 120.400 0.178 0.000 2.117 179 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 179 D C 2.263 178.657 176.300 0.156 0.000 0.982 179 D CA 0.851 54.986 54.000 0.226 0.000 0.828 179 D CB -0.037 40.871 40.800 0.179 0.000 0.967 179 D HN 0.055 nan 8.370 nan 0.000 0.464 180 Q N -0.011 119.858 119.800 0.114 0.000 2.096 180 Q HA -0.110 4.230 4.340 -0.000 0.000 0.204 180 Q C 2.501 178.528 176.000 0.044 0.000 0.982 180 Q CA 0.760 56.617 55.803 0.091 0.000 0.850 180 Q CB -0.267 28.549 28.738 0.129 0.000 0.901 180 Q HN 0.476 nan 8.270 nan 0.000 0.422 181 I N -0.252 120.300 120.570 -0.030 0.000 2.179 181 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 181 I C 2.285 178.439 176.117 0.062 0.000 1.088 181 I CA 0.788 62.022 61.300 -0.110 0.000 1.357 181 I CB -0.419 37.300 38.000 -0.469 0.000 1.051 181 I HN -0.036 nan 8.210 nan 0.000 0.409 182 V N 1.285 121.318 119.914 0.198 0.000 2.407 182 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 182 V C 2.200 178.368 176.094 0.124 0.000 1.055 182 V CA 1.831 64.256 62.300 0.209 0.000 1.049 182 V CB -0.876 31.088 31.823 0.235 0.000 0.662 182 V HN 0.447 nan 8.190 nan 0.000 0.455 183 N N 0.743 119.503 118.700 0.100 0.000 2.084 183 N HA -0.114 4.626 4.740 -0.000 0.000 0.190 183 N C 1.901 177.446 175.510 0.057 0.000 1.030 183 N CA 1.738 54.828 53.050 0.068 0.000 0.849 183 N CB -0.579 37.944 38.487 0.062 0.000 1.012 183 N HN 0.477 nan 8.380 nan 0.000 0.423 184 A N 0.676 123.534 122.820 0.064 0.000 2.070 184 A HA -0.040 4.280 4.320 -0.000 0.000 0.220 184 A C 2.183 179.859 177.584 0.152 0.000 1.159 184 A CA 0.875 52.960 52.037 0.080 0.000 0.656 184 A CB -0.488 18.542 19.000 0.050 0.000 0.800 184 A HN 0.253 nan 8.150 nan 0.000 0.453 185 L N -0.611 120.698 121.223 0.143 0.000 2.446 185 L HA -0.072 4.267 4.340 -0.000 0.000 0.219 185 L C 2.434 179.390 176.870 0.144 0.000 1.116 185 L CA 0.992 55.963 54.840 0.219 0.000 0.844 185 L CB -0.275 41.884 42.059 0.166 0.000 0.970 185 L HN 0.595 nan 8.230 nan 0.000 0.457 186 K N 0.688 121.119 120.400 0.051 0.000 2.074 186 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 186 K C 1.307 177.856 176.600 -0.085 0.000 1.048 186 K CA 2.249 58.534 56.287 -0.004 0.000 0.926 186 K CB -0.593 31.901 32.500 -0.010 0.000 0.713 186 K HN 0.328 nan 8.250 nan 0.000 0.444 187 N N -0.331 118.228 118.700 -0.235 0.000 2.512 187 N HA -0.052 4.688 4.740 -0.000 0.000 0.183 187 N C -0.394 174.804 175.510 -0.521 0.000 1.073 187 N CA 0.709 53.507 53.050 -0.419 0.000 0.911 187 N CB -0.232 37.905 38.487 -0.584 0.000 0.964 187 N HN 0.309 nan 8.380 nan 0.000 0.447 188 Y N -0.407 119.898 120.300 0.008 0.000 2.528 188 Y HA 0.525 5.075 4.550 -0.000 0.000 0.335 188 Y C 0.564 176.466 175.900 0.003 0.000 1.093 188 Y CA -1.357 56.747 58.100 0.006 0.000 1.134 188 Y CB 1.725 40.183 38.460 -0.002 0.000 1.253 188 Y HN -0.028 nan 8.280 nan 0.000 0.478 189 S N 0.018 115.813 115.700 0.159 0.000 2.694 189 S HA 0.377 4.847 4.470 -0.000 0.000 0.232 189 S C -1.170 173.462 174.600 0.053 0.000 1.017 189 S CA -0.855 57.395 58.200 0.082 0.000 1.139 189 S CB -0.795 62.432 63.200 0.046 0.000 1.247 189 S HN 0.592 nan 8.310 nan 0.000 0.452 190 N N 1.031 119.763 118.700 0.052 0.000 2.432 190 N HA 0.455 5.195 4.740 -0.000 0.000 0.292 190 N C -0.461 175.067 175.510 0.030 0.000 1.193 190 N CA -0.668 52.378 53.050 -0.007 0.000 0.878 190 N CB 1.193 39.642 38.487 -0.064 0.000 1.252 190 N HN 0.217 nan 8.380 nan 0.000 0.520 191 S N 0.580 116.305 115.700 0.041 0.000 2.558 191 S HA 0.131 4.601 4.470 -0.000 0.000 0.288 191 S C 0.470 175.160 174.600 0.151 0.000 1.318 191 S CA -0.194 58.082 58.200 0.126 0.000 1.056 191 S CB 0.064 63.404 63.200 0.234 0.000 0.853 191 S HN 0.283 nan 8.310 nan 0.000 0.505 192 I N 3.090 123.724 120.570 0.107 0.000 2.392 192 I HA 0.411 4.581 4.170 -0.000 0.000 0.295 192 I C -0.269 175.883 176.117 0.059 0.000 0.985 192 I CA -0.560 60.786 61.300 0.076 0.000 1.221 192 I CB 1.052 39.092 38.000 0.067 0.000 1.366 192 I HN 0.409 nan 8.210 nan 0.000 0.467 193 I N 6.546 127.115 120.570 -0.001 0.000 2.418 193 I HA 0.346 4.516 4.170 -0.000 0.000 0.287 193 I C -0.195 175.879 176.117 -0.071 0.000 1.008 193 I CA -0.233 61.027 61.300 -0.066 0.000 1.104 193 I CB 1.454 39.251 38.000 -0.339 0.000 1.264 193 I HN 0.182 nan 8.210 nan 0.000 0.438 194 I N 7.162 127.728 120.570 -0.006 0.000 2.331 194 I HA 0.456 4.626 4.170 -0.000 0.000 0.292 194 I C -0.069 176.042 176.117 -0.009 0.000 0.998 194 I CA -0.434 60.859 61.300 -0.011 0.000 1.267 194 I CB 0.836 38.856 38.000 0.032 0.000 1.386 194 I HN 0.377 nan 8.210 nan 0.000 0.476 195 L N 4.467 125.665 121.223 -0.041 0.000 2.309 195 L HA 0.975 5.315 4.340 -0.000 0.000 0.261 195 L C 0.195 177.056 176.870 -0.016 0.000 1.021 195 L CA -0.549 54.279 54.840 -0.020 0.000 0.823 195 L CB 2.491 44.510 42.059 -0.067 0.000 1.366 195 L HN 0.793 nan 8.230 nan 0.000 0.423 196 G N 0.679 109.475 108.800 -0.006 0.000 2.352 196 G HA2 0.195 4.155 3.960 -0.000 0.000 0.302 196 G HA3 0.195 4.155 3.960 -0.000 0.000 0.302 196 G C -3.228 171.637 174.900 -0.058 0.000 1.370 196 G CA -0.574 44.511 45.100 -0.025 0.000 0.918 196 G HN 0.337 nan 8.290 nan 0.000 0.610 197 P HA 0.188 nan 4.420 nan 0.000 0.204 197 P C 1.302 178.419 177.300 -0.305 0.000 1.214 197 P CA 1.536 64.550 63.100 -0.143 0.000 0.902 197 P CB 0.253 31.894 31.700 -0.097 0.000 0.733 198 G N -1.106 107.526 108.800 -0.279 0.000 3.161 198 G HA2 0.275 4.235 3.960 -0.000 0.000 0.293 198 G HA3 0.275 4.235 3.960 -0.000 0.000 0.293 198 G C -0.363 174.314 174.900 -0.371 0.000 0.893 198 G CA -0.422 44.386 45.100 -0.487 0.000 1.756 198 G HN 0.124 nan 8.290 nan 0.000 0.549 199 F N -0.603 119.383 119.950 0.061 0.000 2.945 199 F HA -0.426 4.101 4.527 -0.000 0.000 0.353 199 F C 2.360 178.229 175.800 0.115 0.000 0.664 199 F CA 0.719 58.762 58.000 0.072 0.000 0.963 199 F CB -1.234 37.806 39.000 0.066 0.000 1.474 199 F HN 0.505 nan 8.300 nan 0.000 0.310 200 A N 0.701 123.653 122.820 0.220 0.000 1.978 200 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 200 A C 2.196 179.924 177.584 0.240 0.000 1.170 200 A CA 1.942 54.156 52.037 0.295 0.000 0.636 200 A CB -0.634 18.529 19.000 0.272 0.000 0.810 200 A HN 0.650 nan 8.150 nan 0.000 0.448 201 R N -0.236 120.344 120.500 0.135 0.000 2.083 201 R HA -0.143 4.197 4.340 -0.000 0.000 0.237 201 R C 1.310 177.679 176.300 0.116 0.000 1.137 201 R CA 1.537 57.690 56.100 0.087 0.000 0.951 201 R CB -0.841 29.481 30.300 0.035 0.000 0.851 201 R HN 0.313 nan 8.270 nan 0.000 0.434 202 D N 0.868 121.358 120.400 0.150 0.000 2.097 202 D HA -0.103 4.537 4.640 -0.000 0.000 0.195 202 D C 2.155 178.530 176.300 0.125 0.000 0.989 202 D CA 1.196 55.270 54.000 0.124 0.000 0.827 202 D CB -0.208 40.695 40.800 0.171 0.000 0.966 202 D HN 0.277 nan 8.370 nan 0.000 0.456 203 R N -0.386 120.243 120.500 0.215 0.000 2.096 203 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 203 R C 2.301 178.716 176.300 0.193 0.000 1.127 203 R CA 0.736 57.009 56.100 0.287 0.000 0.968 203 R CB -0.473 30.110 30.300 0.471 0.000 0.861 203 R HN 0.200 nan 8.270 nan 0.000 0.440 204 F N 1.425 121.231 119.950 -0.241 0.000 2.186 204 F HA -0.050 4.477 4.527 -0.000 0.000 0.299 204 F C 2.270 177.913 175.800 -0.261 0.000 1.090 204 F CA 1.044 58.605 58.000 -0.733 0.000 1.307 204 F CB -0.278 38.175 39.000 -0.913 0.000 1.019 204 F HN -0.040 nan 8.300 nan 0.000 0.489 205 A N 0.475 123.190 122.820 -0.175 0.000 1.933 205 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 205 A C 2.360 179.831 177.584 -0.188 0.000 1.175 205 A CA 1.539 53.462 52.037 -0.190 0.000 0.628 205 A CB -0.660 18.294 19.000 -0.076 0.000 0.814 205 A HN 0.419 nan 8.150 nan 0.000 0.444 206 R N -2.467 117.978 120.500 -0.092 0.000 2.115 206 R HA -0.093 4.247 4.340 -0.000 0.000 0.226 206 R C 2.019 178.289 176.300 -0.050 0.000 1.100 206 R CA 1.417 57.491 56.100 -0.044 0.000 0.980 206 R CB -0.343 29.974 30.300 0.029 0.000 0.875 206 R HN 0.718 nan 8.270 nan 0.000 0.445 207 Y N -0.157 120.010 120.300 -0.222 0.000 2.314 207 Y HA -0.195 4.355 4.550 -0.000 0.000 0.293 207 Y C 2.120 177.823 175.900 -0.327 0.000 1.129 207 Y CA 0.922 58.897 58.100 -0.207 0.000 1.201 207 Y CB -0.125 38.236 38.460 -0.164 0.000 0.999 207 Y HN 0.006 nan 8.280 nan 0.000 0.541 208 C N -0.163 118.875 119.300 -0.436 0.000 2.464 208 C HA 0.071 4.531 4.460 -0.000 0.000 0.278 208 C C 2.955 177.779 174.990 -0.276 0.000 1.375 208 C CA 0.919 59.681 59.018 -0.427 0.000 1.761 208 C CB -1.542 25.913 27.740 -0.474 0.000 1.944 208 C HN 0.711 nan 8.230 nan 0.000 0.509 209 A N -0.032 122.657 122.820 -0.219 0.000 1.969 209 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 209 A C 2.058 179.551 177.584 -0.153 0.000 1.169 209 A CA 1.355 53.303 52.037 -0.150 0.000 0.635 209 A CB -0.488 18.446 19.000 -0.110 0.000 0.810 209 A HN 0.765 nan 8.150 nan 0.000 0.445 210 Q N -1.216 118.465 119.800 -0.198 0.000 2.297 210 Q HA -0.042 4.298 4.340 -0.000 0.000 0.204 210 Q C 1.234 177.108 176.000 -0.210 0.000 0.962 210 Q CA 0.847 56.535 55.803 -0.193 0.000 0.879 210 Q CB 0.004 28.611 28.738 -0.219 0.000 0.947 210 Q HN 0.370 nan 8.270 nan 0.000 0.462 211 R N -0.622 119.723 120.500 -0.258 0.000 2.426 211 R HA 0.136 4.476 4.340 -0.000 0.000 0.263 211 R C 0.896 177.116 176.300 -0.134 0.000 0.961 211 R CA 0.658 56.633 56.100 -0.207 0.000 1.086 211 R CB 0.177 30.328 30.300 -0.249 0.000 1.186 211 R HN 0.396 nan 8.270 nan 0.000 0.537 212 G N -0.515 108.214 108.800 -0.119 0.000 3.329 212 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.220 212 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.220 212 G C 0.075 174.929 174.900 -0.076 0.000 1.358 212 G CA -0.025 45.026 45.100 -0.082 0.000 0.856 212 G HN 0.163 nan 8.290 nan 0.000 0.551 213 V N 2.504 122.369 119.914 -0.081 0.000 2.707 213 V HA 0.126 4.246 4.120 -0.000 0.000 0.291 213 V C 0.733 176.783 176.094 -0.073 0.000 1.002 213 V CA 1.183 63.444 62.300 -0.065 0.000 1.200 213 V CB -0.067 31.715 31.823 -0.069 0.000 0.854 213 V HN 0.580 nan 8.190 nan 0.000 0.462 214 N N 3.270 121.944 118.700 -0.043 0.000 2.456 214 N HA 0.692 5.432 4.740 -0.000 0.000 0.296 214 N C -0.658 174.843 175.510 -0.015 0.000 1.102 214 N CA -0.410 52.617 53.050 -0.038 0.000 0.924 214 N CB 2.008 40.480 38.487 -0.026 0.000 1.186 214 N HN 0.550 nan 8.380 nan 0.000 0.492 215 V N 0.576 120.479 119.914 -0.019 0.000 2.864 215 V HA 0.499 4.619 4.120 -0.000 0.000 0.314 215 V C 0.798 176.906 176.094 0.023 0.000 1.073 215 V CA -0.687 61.618 62.300 0.008 0.000 0.956 215 V CB 1.557 33.377 31.823 -0.005 0.000 1.023 215 V HN 0.489 nan 8.190 nan 0.000 0.435 216 I N 1.822 122.433 120.570 0.069 0.000 2.406 216 I HA 0.153 4.323 4.170 -0.000 0.000 0.249 216 I C 2.102 178.292 176.117 0.122 0.000 1.122 216 I CA 1.579 62.949 61.300 0.117 0.000 1.431 216 I CB -1.704 36.392 38.000 0.161 0.000 1.087 216 I HN 0.990 nan 8.210 nan 0.000 0.424 217 G N 0.539 109.403 108.800 0.107 0.000 2.712 217 G HA2 -0.157 3.802 3.960 -0.000 0.000 0.862 217 G HA3 -0.157 3.802 3.960 -0.000 0.000 0.862 217 G C 0.418 175.028 174.900 -0.483 0.000 1.215 217 G CA 0.865 45.977 45.100 0.020 0.000 1.437 217 G HN 0.478 nan 8.290 nan 0.000 0.829 218 S N -2.312 113.187 115.700 -0.335 0.000 3.516 218 S HA -0.096 4.374 4.470 -0.000 0.000 0.562 218 S C -0.659 173.517 174.600 -0.706 0.000 0.655 218 S CA 0.719 58.699 58.200 -0.367 0.000 1.400 218 S CB -1.482 61.566 63.200 -0.254 0.000 0.946 218 S HN 0.977 nan 8.310 nan 0.000 0.871 219 F N 4.395 124.336 119.950 -0.015 0.000 2.591 219 F HA 0.581 5.108 4.527 -0.000 0.000 0.309 219 F C -1.963 173.846 175.800 0.015 0.000 1.098 219 F CA -1.770 56.252 58.000 0.036 0.000 0.937 219 F CB 1.732 40.797 39.000 0.108 0.000 1.250 219 F HN 0.153 nan 8.300 nan 0.000 0.447 220 P HA 0.433 nan 4.420 nan 0.000 0.272 220 P C -1.274 176.079 177.300 0.089 0.000 1.223 220 P CA -0.103 63.045 63.100 0.080 0.000 0.784 220 P CB 1.551 33.286 31.700 0.059 0.000 0.923 221 A N 1.757 124.593 122.820 0.027 0.000 2.555 221 A HA 0.344 4.664 4.320 -0.000 0.000 0.297 221 A C 0.734 178.315 177.584 -0.005 0.000 1.060 221 A CA -0.635 51.418 52.037 0.026 0.000 0.710 221 A CB 0.498 19.515 19.000 0.028 0.000 1.282 221 A HN 0.376 nan 8.150 nan 0.000 0.399 222 N N 0.618 119.317 118.700 -0.002 0.000 2.018 222 N HA -0.120 4.619 4.740 -0.000 0.000 0.196 222 N C 0.972 176.474 175.510 -0.014 0.000 1.043 222 N CA 1.828 54.871 53.050 -0.011 0.000 0.856 222 N CB -0.212 38.272 38.487 -0.005 0.000 1.042 222 N HN 0.757 nan 8.380 nan 0.000 0.423 223 R N -1.924 118.573 120.500 -0.005 0.000 3.173 223 R HA 0.403 4.742 4.340 -0.000 0.000 0.225 223 R C 0.352 176.657 176.300 0.008 0.000 1.587 223 R CA -0.426 55.675 56.100 0.001 0.000 1.033 223 R CB 0.189 30.494 30.300 0.008 0.000 1.804 223 R HN -0.102 nan 8.270 nan 0.000 0.526 224 T N 0.463 115.031 114.554 0.024 0.000 3.145 224 T HA 0.103 4.452 4.350 -0.000 0.000 0.281 224 T C -0.929 173.835 174.700 0.107 0.000 1.003 224 T CA -0.240 61.887 62.100 0.046 0.000 0.901 224 T CB -0.264 68.621 68.868 0.028 0.000 1.112 224 T HN 0.595 nan 8.240 nan 0.000 0.535 225 D N -0.521 119.929 120.400 0.083 0.000 2.539 225 D HA 0.392 5.032 4.640 -0.000 0.000 0.276 225 D C 1.404 177.679 176.300 -0.042 0.000 1.206 225 D CA -0.548 53.524 54.000 0.119 0.000 1.081 225 D CB 0.171 41.018 40.800 0.078 0.000 1.142 225 D HN -0.130 nan 8.370 nan 0.000 0.595 226 S N -1.050 114.582 115.700 -0.114 0.000 2.383 226 S HA -0.078 4.391 4.470 -0.000 0.000 0.229 226 S C 2.105 176.628 174.600 -0.129 0.000 1.030 226 S CA 1.215 59.188 58.200 -0.377 0.000 1.002 226 S CB -1.023 62.113 63.200 -0.107 0.000 0.829 226 S HN 0.702 nan 8.310 nan 0.000 0.467 227 G N 1.565 110.364 108.800 -0.003 0.000 2.503 227 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.221 227 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.221 227 G C 1.527 176.441 174.900 0.025 0.000 1.131 227 G CA 1.131 46.259 45.100 0.047 0.000 0.756 227 G HN 0.612 nan 8.290 nan 0.000 0.572 228 A N 0.012 122.809 122.820 -0.038 0.000 1.902 228 A HA 0.075 4.395 4.320 -0.000 0.000 0.217 228 A C 2.635 180.184 177.584 -0.058 0.000 1.181 228 A CA 1.933 53.949 52.037 -0.035 0.000 0.623 228 A CB -0.590 18.386 19.000 -0.039 0.000 0.818 228 A HN 0.304 nan 8.150 nan 0.000 0.443 229 V N -1.502 118.291 119.914 -0.202 0.000 2.295 229 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 229 V C 2.353 178.340 176.094 -0.179 0.000 1.049 229 V CA 2.052 64.192 62.300 -0.267 0.000 1.024 229 V CB -1.239 30.242 31.823 -0.570 0.000 0.648 229 V HN 0.651 nan 8.190 nan 0.000 0.447 230 Y N 0.340 120.563 120.300 -0.128 0.000 2.165 230 Y HA -0.180 4.370 4.550 -0.000 0.000 0.286 230 Y C 2.768 178.621 175.900 -0.078 0.000 1.155 230 Y CA 1.621 59.663 58.100 -0.097 0.000 1.164 230 Y CB -0.155 38.247 38.460 -0.096 0.000 0.978 230 Y HN 0.211 nan 8.280 nan 0.000 0.513 231 E N -0.537 119.719 120.200 0.092 0.000 2.150 231 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 231 E C 1.999 178.591 176.600 -0.014 0.000 0.985 231 E CA 0.913 57.331 56.400 0.030 0.000 0.814 231 E CB -0.624 29.093 29.700 0.028 0.000 0.752 231 E HN 0.512 nan 8.360 nan 0.000 0.466 232 F N 1.599 121.471 119.950 -0.130 0.000 2.146 232 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 232 F C 1.999 177.666 175.800 -0.221 0.000 1.096 232 F CA 0.867 58.747 58.000 -0.199 0.000 1.275 232 F CB -0.136 38.714 39.000 -0.249 0.000 1.008 232 F HN -0.120 nan 8.300 nan 0.000 0.480 233 I N 0.225 120.642 120.570 -0.255 0.000 2.194 233 I HA -0.321 3.848 4.170 -0.000 0.000 0.246 233 I C 2.401 178.312 176.117 -0.343 0.000 1.093 233 I CA 1.901 63.002 61.300 -0.331 0.000 1.355 233 I CB -1.986 35.922 38.000 -0.153 0.000 1.046 233 I HN 0.218 nan 8.210 nan 0.000 0.413 234 T N 1.329 115.750 114.554 -0.221 0.000 3.035 234 T HA -0.014 4.335 4.350 -0.000 0.000 0.268 234 T C 1.147 175.718 174.700 -0.216 0.000 1.109 234 T CA 0.562 62.559 62.100 -0.172 0.000 1.119 234 T CB -0.107 68.710 68.868 -0.084 0.000 0.900 234 T HN 0.563 nan 8.240 nan 0.000 0.503 235 S N 0.213 115.723 115.700 -0.317 0.000 2.624 235 S HA 0.622 5.092 4.470 -0.000 0.000 0.263 235 S C 1.803 176.211 174.600 -0.320 0.000 1.287 235 S CA -0.232 57.798 58.200 -0.282 0.000 0.990 235 S CB 1.121 64.156 63.200 -0.275 0.000 0.950 235 S HN 0.204 nan 8.310 nan 0.000 0.561 236 A N 0.943 123.637 122.820 -0.210 0.000 1.892 236 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 236 A C 1.858 179.301 177.584 -0.234 0.000 1.188 236 A CA 1.916 53.849 52.037 -0.172 0.000 0.631 236 A CB -1.221 17.725 19.000 -0.089 0.000 0.822 236 A HN 0.930 nan 8.150 nan 0.000 0.447 237 D N -0.686 119.544 120.400 -0.284 0.000 2.117 237 D HA -0.093 4.547 4.640 -0.000 0.000 0.198 237 D C 2.103 178.023 176.300 -0.634 0.000 0.982 237 D CA 1.417 55.217 54.000 -0.333 0.000 0.828 237 D CB -0.486 40.145 40.800 -0.282 0.000 0.967 237 D HN 0.481 nan 8.370 nan 0.000 0.464 238 G N 1.315 109.437 108.800 -1.131 0.000 2.418 238 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.217 238 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.217 238 G C 1.771 176.297 174.900 -0.624 0.000 1.158 238 G CA 1.277 45.550 45.100 -1.380 0.000 0.771 238 G HN 0.362 nan 8.290 nan 0.000 0.545 239 A N 1.079 123.634 122.820 -0.442 0.000 1.865 239 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 239 A C 2.282 179.739 177.584 -0.211 0.000 1.191 239 A CA 2.105 53.981 52.037 -0.269 0.000 0.623 239 A CB -0.501 18.378 19.000 -0.202 0.000 0.826 239 A HN 0.370 nan 8.150 nan 0.000 0.444 240 K N -1.158 119.127 120.400 -0.191 0.000 2.160 240 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 240 K C 1.788 178.316 176.600 -0.120 0.000 1.047 240 K CA 1.487 57.700 56.287 -0.124 0.000 0.930 240 K CB -0.279 32.168 32.500 -0.088 0.000 0.720 240 K HN 0.410 nan 8.250 nan 0.000 0.450 241 L N 0.024 121.139 121.223 -0.181 0.000 2.202 241 L HA 0.016 4.356 4.340 -0.000 0.000 0.205 241 L C 0.505 177.283 176.870 -0.153 0.000 1.083 241 L CA 1.335 56.072 54.840 -0.172 0.000 0.790 241 L CB 0.293 42.202 42.059 -0.251 0.000 0.942 241 L HN 0.149 nan 8.230 nan 0.000 0.452 242 L N -3.307 117.805 121.223 -0.184 0.000 3.088 242 L HA 0.430 4.770 4.340 -0.000 0.000 0.337 242 L C 1.039 177.821 176.870 -0.147 0.000 1.293 242 L CA 0.508 55.271 54.840 -0.128 0.000 0.784 242 L CB -1.039 40.967 42.059 -0.087 0.000 1.215 242 L HN -0.001 nan 8.230 nan 0.000 0.581 243 S N -1.508 114.099 115.700 -0.155 0.000 2.555 243 S HA 0.019 4.488 4.470 -0.000 0.000 0.230 243 S C 1.044 175.567 174.600 -0.130 0.000 0.978 243 S CA 0.803 58.921 58.200 -0.137 0.000 0.934 243 S CB -0.557 62.568 63.200 -0.124 0.000 0.766 243 S HN 0.683 nan 8.310 nan 0.000 0.533 244 N N 1.117 119.703 118.700 -0.190 0.000 2.322 244 N HA 0.095 4.835 4.740 -0.000 0.000 0.181 244 N C -0.113 175.232 175.510 -0.276 0.000 1.088 244 N CA 0.077 52.960 53.050 -0.278 0.000 0.885 244 N CB 0.141 38.315 38.487 -0.523 0.000 1.013 244 N HN 0.585 nan 8.380 nan 0.000 0.472 245 E N 1.536 121.622 120.200 -0.190 0.000 2.398 245 E HA 0.058 4.407 4.350 -0.000 0.000 0.263 245 E C 0.820 177.433 176.600 0.021 0.000 1.046 245 E CA -0.214 56.151 56.400 -0.057 0.000 0.908 245 E CB 1.577 31.267 29.700 -0.018 0.000 0.963 245 E HN 0.086 nan 8.360 nan 0.000 0.431 246 R N 1.797 122.362 120.500 0.108 0.000 2.115 246 R HA -0.235 4.105 4.340 -0.000 0.000 0.239 246 R C 2.167 178.509 176.300 0.071 0.000 1.133 246 R CA 1.541 57.713 56.100 0.120 0.000 0.935 246 R CB -0.241 30.162 30.300 0.171 0.000 0.853 246 R HN 0.633 nan 8.270 nan 0.000 0.433 247 I N 0.706 121.299 120.570 0.039 0.000 2.113 247 I HA -0.339 3.830 4.170 -0.000 0.000 0.242 247 I C 2.181 178.319 176.117 0.036 0.000 1.057 247 I CA 2.134 63.451 61.300 0.028 0.000 1.314 247 I CB -1.154 36.811 38.000 -0.058 0.000 1.022 247 I HN 0.380 nan 8.210 nan 0.000 0.408 248 A N 0.151 122.967 122.820 -0.007 0.000 1.969 248 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 248 A C 2.399 179.979 177.584 -0.008 0.000 1.169 248 A CA 1.256 53.278 52.037 -0.026 0.000 0.635 248 A CB -0.485 18.469 19.000 -0.076 0.000 0.810 248 A HN 0.443 nan 8.150 nan 0.000 0.445 249 R N -0.422 120.085 120.500 0.011 0.000 2.062 249 R HA -0.082 4.258 4.340 -0.000 0.000 0.229 249 R C 1.516 177.832 176.300 0.027 0.000 1.128 249 R CA 1.357 57.472 56.100 0.025 0.000 0.960 249 R CB -0.381 29.953 30.300 0.057 0.000 0.855 249 R HN 0.417 nan 8.270 nan 0.000 0.432 250 D N 0.642 121.069 120.400 0.045 0.000 2.144 250 D HA -0.150 4.489 4.640 -0.000 0.000 0.199 250 D C 1.780 178.090 176.300 0.017 0.000 0.984 250 D CA 0.990 55.012 54.000 0.037 0.000 0.834 250 D CB -0.028 40.811 40.800 0.065 0.000 0.955 250 D HN -0.014 nan 8.370 nan 0.000 0.465 251 K N 0.847 121.269 120.400 0.035 0.000 2.002 251 K HA -0.140 4.179 4.320 -0.000 0.000 0.209 251 K C 1.910 178.506 176.600 -0.008 0.000 1.048 251 K CA 0.800 57.102 56.287 0.025 0.000 0.930 251 K CB -0.212 32.331 32.500 0.071 0.000 0.714 251 K HN 0.056 nan 8.250 nan 0.000 0.438 252 E N 0.991 121.181 120.200 -0.017 0.000 2.070 252 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 252 E C 2.047 178.615 176.600 -0.054 0.000 1.004 252 E CA 1.161 57.541 56.400 -0.035 0.000 0.805 252 E CB -0.237 29.442 29.700 -0.034 0.000 0.744 252 E HN 0.201 nan 8.360 nan 0.000 0.451 253 I N 0.208 120.726 120.570 -0.086 0.000 2.286 253 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 253 I C 2.345 178.417 176.117 -0.076 0.000 1.104 253 I CA 0.725 61.925 61.300 -0.166 0.000 1.397 253 I CB -0.440 37.334 38.000 -0.376 0.000 1.072 253 I HN -0.095 nan 8.210 nan 0.000 0.417 254 V N 0.873 120.767 119.914 -0.033 0.000 2.594 254 V HA -0.258 3.862 4.120 -0.000 0.000 0.253 254 V C 2.091 178.241 176.094 0.094 0.000 1.069 254 V CA 1.928 64.258 62.300 0.051 0.000 1.082 254 V CB -0.922 30.919 31.823 0.031 0.000 0.680 254 V HN 0.380 nan 8.190 nan 0.000 0.469 255 D N -0.160 120.253 120.400 0.022 0.000 2.097 255 D HA -0.124 4.515 4.640 -0.000 0.000 0.197 255 D C 2.262 178.557 176.300 -0.008 0.000 0.984 255 D CA 1.060 55.060 54.000 0.000 0.000 0.826 255 D CB -0.148 40.639 40.800 -0.022 0.000 0.973 255 D HN 0.496 nan 8.370 nan 0.000 0.460 256 E N -0.368 119.827 120.200 -0.008 0.000 2.097 256 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 256 E C 1.947 178.548 176.600 0.001 0.000 1.000 256 E CA 0.644 57.035 56.400 -0.014 0.000 0.804 256 E CB -0.222 29.464 29.700 -0.024 0.000 0.740 256 E HN 0.262 nan 8.360 nan 0.000 0.454 257 F N 1.512 121.404 119.950 -0.096 0.000 2.102 257 F HA -0.187 4.339 4.527 -0.000 0.000 0.298 257 F C 1.964 177.703 175.800 -0.101 0.000 1.105 257 F CA 1.279 59.217 58.000 -0.103 0.000 1.239 257 F CB -0.329 38.595 39.000 -0.128 0.000 0.991 257 F HN -0.085 nan 8.300 nan 0.000 0.474 258 L N -0.388 120.673 121.223 -0.271 0.000 2.042 258 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 258 L C 2.396 179.093 176.870 -0.288 0.000 1.076 258 L CA 1.328 55.971 54.840 -0.329 0.000 0.749 258 L CB -0.869 41.141 42.059 -0.082 0.000 0.893 258 L HN 0.060 nan 8.230 nan 0.000 0.432 259 V N -0.196 119.610 119.914 -0.180 0.000 2.427 259 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 259 V C 2.702 178.698 176.094 -0.163 0.000 1.051 259 V CA 1.611 63.831 62.300 -0.135 0.000 1.048 259 V CB -0.886 30.887 31.823 -0.083 0.000 0.666 259 V HN 0.480 nan 8.190 nan 0.000 0.456 260 A N 0.283 122.978 122.820 -0.209 0.000 1.851 260 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 260 A C 2.383 179.825 177.584 -0.236 0.000 1.195 260 A CA 2.287 54.211 52.037 -0.188 0.000 0.622 260 A CB -0.847 18.058 19.000 -0.157 0.000 0.831 260 A HN 0.339 nan 8.150 nan 0.000 0.444 261 V N 0.648 120.296 119.914 -0.443 0.000 2.392 261 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 261 V C 2.541 178.521 176.094 -0.190 0.000 1.059 261 V CA 2.429 64.512 62.300 -0.361 0.000 1.051 261 V CB -0.798 30.669 31.823 -0.593 0.000 0.658 261 V HN 0.715 nan 8.190 nan 0.000 0.455 262 K N 0.354 120.645 120.400 -0.182 0.000 2.057 262 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 262 K C 1.722 178.279 176.600 -0.072 0.000 1.050 262 K CA 1.166 57.391 56.287 -0.104 0.000 0.935 262 K CB -0.034 32.410 32.500 -0.092 0.000 0.715 262 K HN 0.260 nan 8.250 nan 0.000 0.439 263 K N 1.463 121.816 120.400 -0.077 0.000 2.504 263 K HA -0.018 4.302 4.320 -0.000 0.000 0.199 263 K C -0.572 176.007 176.600 -0.036 0.000 1.028 263 K CA 0.291 56.549 56.287 -0.049 0.000 1.164 263 K CB 0.104 32.576 32.500 -0.047 0.000 0.877 263 K HN 0.276 nan 8.250 nan 0.000 0.508 264 D N 0.344 120.721 120.400 -0.038 0.000 2.772 264 D HA -0.205 4.435 4.640 -0.000 0.000 0.233 264 D C 0.128 176.423 176.300 -0.008 0.000 1.143 264 D CA 0.861 54.852 54.000 -0.015 0.000 0.700 264 D CB -0.731 40.068 40.800 -0.002 0.000 1.076 264 D HN 0.326 nan 8.370 nan 0.000 0.430 265 M N -0.368 119.219 119.600 -0.023 0.000 2.603 265 M HA 0.235 4.714 4.480 -0.000 0.000 0.380 265 M C 0.742 177.045 176.300 0.006 0.000 1.158 265 M CA -0.067 55.231 55.300 -0.003 0.000 0.921 265 M CB 1.758 34.356 32.600 -0.003 0.000 1.417 265 M HN 0.062 nan 8.290 nan 0.000 0.523 266 G N -0.154 108.643 108.800 -0.005 0.000 2.511 266 G HA2 0.707 4.667 3.960 -0.000 0.000 0.318 266 G HA3 0.707 4.667 3.960 -0.000 0.000 0.318 266 G C -1.674 173.318 174.900 0.155 0.000 1.210 266 G CA -0.523 44.606 45.100 0.049 0.000 0.969 266 G HN -0.028 nan 8.290 nan 0.000 0.484 267 V N 0.736 120.824 119.914 0.291 0.000 2.888 267 V HA 0.754 4.874 4.120 -0.000 0.000 0.309 267 V C -1.444 174.822 176.094 0.287 0.000 1.114 267 V CA -0.724 61.681 62.300 0.175 0.000 0.940 267 V CB 1.749 33.610 31.823 0.062 0.000 1.021 267 V HN 0.885 nan 8.190 nan 0.000 0.426 268 Y N 2.201 122.563 120.300 0.102 0.000 2.609 268 Y HA 0.952 5.502 4.550 -0.000 0.000 0.342 268 Y C 0.057 176.033 175.900 0.128 0.000 1.058 268 Y CA -0.746 57.404 58.100 0.084 0.000 1.055 268 Y CB 1.791 40.297 38.460 0.076 0.000 1.292 268 Y HN 1.371 nan 8.280 nan 0.000 0.476 269 G N 1.409 110.390 108.800 0.301 0.000 2.785 269 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.686 269 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.686 269 G C 0.076 175.004 174.900 0.047 0.000 1.155 269 G CA -0.229 44.985 45.100 0.191 0.000 0.760 269 G HN 1.090 nan 8.290 nan 0.000 0.624 270 R N 0.635 121.100 120.500 -0.060 0.000 2.103 270 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 270 R C 2.148 178.203 176.300 -0.409 0.000 1.132 270 R CA 2.528 58.285 56.100 -0.571 0.000 0.925 270 R CB -0.393 29.589 30.300 -0.530 0.000 0.842 270 R HN 0.700 nan 8.270 nan 0.000 0.430 271 D N 0.174 120.438 120.400 -0.228 0.000 2.120 271 D HA -0.195 4.445 4.640 -0.000 0.000 0.191 271 D C 2.082 178.297 176.300 -0.142 0.000 0.994 271 D CA 1.665 55.565 54.000 -0.166 0.000 0.838 271 D CB -0.555 40.180 40.800 -0.108 0.000 0.976 271 D HN 0.249 nan 8.370 nan 0.000 0.447 272 Q N 0.058 119.783 119.800 -0.125 0.000 2.096 272 Q HA -0.137 4.203 4.340 -0.000 0.000 0.208 272 Q C 2.261 178.206 176.000 -0.092 0.000 0.993 272 Q CA 1.942 57.673 55.803 -0.118 0.000 0.862 272 Q CB -1.001 27.632 28.738 -0.174 0.000 0.915 272 Q HN 0.261 nan 8.270 nan 0.000 0.416 273 T N 0.299 114.805 114.554 -0.080 0.000 2.701 273 T HA -0.157 4.193 4.350 -0.000 0.000 0.263 273 T C 1.706 176.381 174.700 -0.042 0.000 1.040 273 T CA 1.393 63.478 62.100 -0.024 0.000 1.147 273 T CB -0.321 68.585 68.868 0.063 0.000 0.865 273 T HN 0.300 nan 8.240 nan 0.000 0.426 274 E N 0.905 121.033 120.200 -0.120 0.000 2.070 274 E HA -0.152 4.198 4.350 -0.000 0.000 0.197 274 E C 2.384 178.944 176.600 -0.067 0.000 1.004 274 E CA 1.369 57.705 56.400 -0.107 0.000 0.805 274 E CB -0.365 29.223 29.700 -0.187 0.000 0.744 274 E HN 0.339 nan 8.360 nan 0.000 0.451 275 S N -0.633 115.020 115.700 -0.078 0.000 2.359 275 S HA -0.259 4.211 4.470 -0.000 0.000 0.222 275 S C 2.062 176.636 174.600 -0.044 0.000 1.038 275 S CA 1.775 59.938 58.200 -0.061 0.000 1.051 275 S CB -0.532 62.628 63.200 -0.067 0.000 0.944 275 S HN 0.418 nan 8.310 nan 0.000 0.433 276 A N 1.228 124.026 122.820 -0.038 0.000 2.015 276 A HA 0.116 4.436 4.320 -0.000 0.000 0.219 276 A C 2.255 179.829 177.584 -0.016 0.000 1.163 276 A CA 1.190 53.211 52.037 -0.027 0.000 0.646 276 A CB -0.671 18.320 19.000 -0.016 0.000 0.806 276 A HN 0.608 nan 8.150 nan 0.000 0.448 277 L N -0.485 120.733 121.223 -0.008 0.000 1.973 277 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 277 L C 2.761 179.627 176.870 -0.007 0.000 1.073 277 L CA 1.821 56.664 54.840 0.005 0.000 0.746 277 L CB -0.650 41.421 42.059 0.020 0.000 0.891 277 L HN 0.484 nan 8.230 nan 0.000 0.433 278 Q N -0.015 119.776 119.800 -0.015 0.000 2.197 278 Q HA -0.269 4.071 4.340 -0.000 0.000 0.211 278 Q C 1.631 177.616 176.000 -0.024 0.000 0.993 278 Q CA 1.984 57.776 55.803 -0.018 0.000 0.883 278 Q CB -0.467 28.256 28.738 -0.025 0.000 0.916 278 Q HN 0.666 nan 8.270 nan 0.000 0.418 279 M N -0.700 118.880 119.600 -0.032 0.000 2.631 279 M HA 0.338 4.818 4.480 -0.000 0.000 0.241 279 M C 0.730 176.999 176.300 -0.051 0.000 1.255 279 M CA 0.371 55.645 55.300 -0.044 0.000 0.983 279 M CB -0.224 32.344 32.600 -0.053 0.000 1.580 279 M HN 0.127 nan 8.290 nan 0.000 0.464 280 G N 1.567 110.347 108.800 -0.034 0.000 2.449 280 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.304 280 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.304 280 G C 0.747 175.620 174.900 -0.045 0.000 0.962 280 G CA 0.572 45.654 45.100 -0.031 0.000 0.943 280 G HN 0.784 nan 8.290 nan 0.000 0.514 281 A N -0.784 122.010 122.820 -0.044 0.000 2.308 281 A HA 0.623 4.943 4.320 -0.000 0.000 0.217 281 A C 1.047 178.624 177.584 -0.010 0.000 1.216 281 A CA 0.884 52.891 52.037 -0.051 0.000 0.864 281 A CB 0.144 19.108 19.000 -0.060 0.000 0.902 281 A HN 1.490 nan 8.150 nan 0.000 0.499 282 L N -2.305 118.922 121.223 0.008 0.000 2.365 282 L HA 0.640 4.980 4.340 -0.000 0.000 0.273 282 L C 0.574 177.470 176.870 0.042 0.000 1.000 282 L CA -0.089 54.771 54.840 0.033 0.000 0.819 282 L CB 1.995 44.080 42.059 0.043 0.000 1.284 282 L HN 0.078 nan 8.230 nan 0.000 0.418 283 S N 0.373 116.107 115.700 0.057 0.000 2.478 283 S HA 0.174 4.643 4.470 -0.000 0.000 0.222 283 S C 0.138 174.790 174.600 0.085 0.000 1.008 283 S CA -0.023 58.215 58.200 0.063 0.000 0.928 283 S CB -0.157 63.082 63.200 0.065 0.000 0.781 283 S HN 0.813 nan 8.310 nan 0.000 0.518 284 D N 0.779 121.242 120.400 0.105 0.000 2.936 284 D HA 0.291 4.931 4.640 -0.000 0.000 0.238 284 D C -1.649 174.738 176.300 0.145 0.000 1.248 284 D CA -0.333 53.766 54.000 0.166 0.000 0.903 284 D CB 2.082 43.001 40.800 0.198 0.000 1.544 284 D HN 0.152 nan 8.370 nan 0.000 0.543 285 L N 3.461 124.771 121.223 0.146 0.000 2.280 285 L HA 0.450 4.790 4.340 -0.000 0.000 0.287 285 L C -1.282 175.650 176.870 0.102 0.000 1.023 285 L CA -0.634 54.264 54.840 0.098 0.000 0.819 285 L CB 0.770 42.870 42.059 0.069 0.000 1.212 285 L HN 0.289 nan 8.230 nan 0.000 0.420 286 I N 6.650 127.232 120.570 0.020 0.000 2.355 286 I HA 0.414 4.584 4.170 -0.000 0.000 0.288 286 I C 0.201 176.238 176.117 -0.133 0.000 0.999 286 I CA -0.148 61.122 61.300 -0.050 0.000 1.163 286 I CB 1.459 39.350 38.000 -0.183 0.000 1.316 286 I HN 0.438 nan 8.210 nan 0.000 0.454 287 I N 1.786 122.264 120.570 -0.154 0.000 3.108 287 I HA 0.827 4.997 4.170 -0.000 0.000 0.312 287 I C 0.123 176.110 176.117 -0.216 0.000 1.095 287 I CA -0.663 60.452 61.300 -0.308 0.000 1.000 287 I CB 2.352 40.101 38.000 -0.418 0.000 1.229 287 I HN 0.521 nan 8.210 nan 0.000 0.454 288 T N -1.592 112.819 114.554 -0.238 0.000 2.881 288 T HA 0.200 4.550 4.350 -0.000 0.000 0.278 288 T C 0.679 175.350 174.700 -0.048 0.000 0.982 288 T CA -0.195 61.836 62.100 -0.114 0.000 0.989 288 T CB 1.491 70.307 68.868 -0.086 0.000 1.058 288 T HN 0.774 nan 8.240 nan 0.000 0.529 289 D N 0.493 120.892 120.400 -0.002 0.000 2.160 289 D HA -0.191 4.449 4.640 -0.000 0.000 0.189 289 D C 1.810 178.139 176.300 0.048 0.000 1.003 289 D CA 2.018 56.041 54.000 0.037 0.000 0.846 289 D CB -0.142 40.680 40.800 0.037 0.000 0.949 289 D HN 0.808 nan 8.370 nan 0.000 0.446 290 E N -0.827 119.376 120.200 0.005 0.000 2.017 290 E HA -0.160 4.189 4.350 -0.000 0.000 0.193 290 E C 2.218 178.810 176.600 -0.013 0.000 0.997 290 E CA 0.905 57.299 56.400 -0.010 0.000 0.804 290 E CB -0.133 29.559 29.700 -0.013 0.000 0.757 290 E HN 0.288 nan 8.360 nan 0.000 0.448 291 M N 0.107 119.678 119.600 -0.049 0.000 2.446 291 M HA -0.089 4.391 4.480 -0.000 0.000 0.263 291 M C 2.019 178.324 176.300 0.008 0.000 1.066 291 M CA 0.916 56.172 55.300 -0.073 0.000 1.087 291 M CB -0.764 31.634 32.600 -0.337 0.000 1.406 291 M HN 0.114 nan 8.290 nan 0.000 0.459 292 F N 1.508 121.384 119.950 -0.122 0.000 2.325 292 F HA -0.068 4.459 4.527 -0.000 0.000 0.299 292 F C 1.929 177.704 175.800 -0.042 0.000 1.090 292 F CA 1.213 59.164 58.000 -0.081 0.000 1.392 292 F CB -0.204 38.739 39.000 -0.095 0.000 1.053 292 F HN 0.069 nan 8.300 nan 0.000 0.521 293 R N -0.160 120.216 120.500 -0.207 0.000 2.313 293 R HA 0.087 4.427 4.340 -0.000 0.000 0.199 293 R C 0.333 176.529 176.300 -0.173 0.000 0.958 293 R CA 0.354 56.284 56.100 -0.282 0.000 1.047 293 R CB -0.444 29.760 30.300 -0.159 0.000 0.955 293 R HN 0.106 nan 8.270 nan 0.000 0.481 294 T N 0.274 114.768 114.554 -0.100 0.000 2.907 294 T HA 0.069 4.419 4.350 -0.000 0.000 0.284 294 T C 1.023 175.717 174.700 -0.010 0.000 1.004 294 T CA -0.552 61.533 62.100 -0.025 0.000 1.063 294 T CB 2.317 71.215 68.868 0.050 0.000 0.992 294 T HN 0.088 nan 8.240 nan 0.000 0.483 295 E N 1.304 121.505 120.200 0.002 0.000 2.077 295 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 295 E C 1.161 177.795 176.600 0.056 0.000 0.989 295 E CA 1.454 57.859 56.400 0.009 0.000 0.800 295 E CB 0.134 29.835 29.700 0.001 0.000 0.746 295 E HN 0.609 nan 8.360 nan 0.000 0.452 296 D N -0.449 120.009 120.400 0.096 0.000 2.144 296 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 296 D C 1.877 178.313 176.300 0.227 0.000 0.984 296 D CA 1.096 55.178 54.000 0.137 0.000 0.834 296 D CB -1.038 39.849 40.800 0.145 0.000 0.955 296 D HN 0.272 nan 8.370 nan 0.000 0.465 297 G N 1.128 110.075 108.800 0.245 0.000 2.545 297 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.217 297 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.217 297 G C 1.719 176.749 174.900 0.217 0.000 1.218 297 G CA 0.928 46.166 45.100 0.229 0.000 0.787 297 G HN 0.223 nan 8.290 nan 0.000 0.571 298 R N -0.286 120.305 120.500 0.151 0.000 2.105 298 R HA -0.014 4.326 4.340 -0.000 0.000 0.239 298 R C 2.710 179.084 176.300 0.123 0.000 1.135 298 R CA 1.200 57.390 56.100 0.150 0.000 0.967 298 R CB -0.280 30.045 30.300 0.041 0.000 0.861 298 R HN 0.296 nan 8.270 nan 0.000 0.442 299 R N 0.606 121.165 120.500 0.100 0.000 2.080 299 R HA -0.147 4.193 4.340 -0.000 0.000 0.236 299 R C 2.397 178.750 176.300 0.088 0.000 1.137 299 R CA 2.191 58.337 56.100 0.077 0.000 0.943 299 R CB -0.192 30.143 30.300 0.060 0.000 0.846 299 R HN 0.294 nan 8.270 nan 0.000 0.431 300 S N 0.478 116.253 115.700 0.124 0.000 2.399 300 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 300 S C 2.126 176.789 174.600 0.104 0.000 1.022 300 S CA 0.921 59.196 58.200 0.124 0.000 0.983 300 S CB -0.474 62.852 63.200 0.209 0.000 0.803 300 S HN 0.319 nan 8.310 nan 0.000 0.480 301 L N 2.046 123.338 121.223 0.115 0.000 2.046 301 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 301 L C 3.133 180.037 176.870 0.057 0.000 1.077 301 L CA 1.642 56.529 54.840 0.079 0.000 0.747 301 L CB -0.964 41.157 42.059 0.103 0.000 0.896 301 L HN 0.553 nan 8.230 nan 0.000 0.432 302 S N -0.102 115.637 115.700 0.066 0.000 2.355 302 S HA -0.138 4.332 4.470 -0.000 0.000 0.222 302 S C 1.977 176.599 174.600 0.036 0.000 1.031 302 S CA 0.670 58.899 58.200 0.048 0.000 0.993 302 S CB -0.518 62.711 63.200 0.049 0.000 0.859 302 S HN 0.172 nan 8.310 nan 0.000 0.453 303 I N 3.292 123.885 120.570 0.038 0.000 2.151 303 I HA -0.217 3.953 4.170 -0.000 0.000 0.243 303 I C 3.029 179.160 176.117 0.024 0.000 1.080 303 I CA 1.442 62.759 61.300 0.028 0.000 1.339 303 I CB -1.954 36.064 38.000 0.029 0.000 1.039 303 I HN 0.401 nan 8.210 nan 0.000 0.409 304 A N -0.185 122.653 122.820 0.030 0.000 1.908 304 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 304 A C 2.335 179.926 177.584 0.011 0.000 1.181 304 A CA 1.820 53.870 52.037 0.021 0.000 0.627 304 A CB -0.725 18.287 19.000 0.020 0.000 0.818 304 A HN 0.527 nan 8.150 nan 0.000 0.445 305 Q N -0.969 118.838 119.800 0.012 0.000 2.079 305 Q HA -0.137 4.202 4.340 -0.000 0.000 0.200 305 Q C 2.157 178.163 176.000 0.010 0.000 0.974 305 Q CA 1.962 57.769 55.803 0.008 0.000 0.840 305 Q CB -0.251 28.494 28.738 0.013 0.000 0.898 305 Q HN 0.692 nan 8.270 nan 0.000 0.430 306 T N 0.432 114.994 114.554 0.013 0.000 2.622 306 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 306 T C 1.838 176.543 174.700 0.008 0.000 1.047 306 T CA 1.515 63.622 62.100 0.011 0.000 1.159 306 T CB -0.436 68.438 68.868 0.011 0.000 0.863 306 T HN 0.083 nan 8.240 nan 0.000 0.422 307 V N 0.664 120.583 119.914 0.008 0.000 2.867 307 V HA 0.055 4.175 4.120 -0.000 0.000 0.260 307 V C 1.910 178.008 176.094 0.007 0.000 1.099 307 V CA 1.516 63.819 62.300 0.005 0.000 1.122 307 V CB -1.105 30.720 31.823 0.004 0.000 0.708 307 V HN 0.893 nan 8.190 nan 0.000 0.490 308 G N -0.026 108.779 108.800 0.008 0.000 2.142 308 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.225 308 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.225 308 G C 0.140 175.046 174.900 0.010 0.000 1.015 308 G CA 0.212 45.317 45.100 0.009 0.000 0.716 308 G HN 0.469 nan 8.290 nan 0.000 0.508 309 T N 1.037 115.596 114.554 0.008 0.000 2.795 309 T HA 0.522 4.872 4.350 -0.000 0.000 0.282 309 T C 0.845 175.538 174.700 -0.011 0.000 0.980 309 T CA -0.555 61.552 62.100 0.012 0.000 1.012 309 T CB 1.160 70.041 68.868 0.021 0.000 0.936 309 T HN 0.414 nan 8.240 nan 0.000 0.457 310 R N 2.141 122.634 120.500 -0.012 0.000 2.679 310 R HA 0.229 4.568 4.340 -0.000 0.000 0.268 310 R C -0.085 176.103 176.300 -0.186 0.000 1.044 310 R CA -0.251 55.791 56.100 -0.097 0.000 1.105 310 R CB 0.306 30.576 30.300 -0.051 0.000 0.989 310 R HN 0.403 nan 8.270 nan 0.000 0.447 311 I N 2.960 123.323 120.570 -0.345 0.000 2.525 311 I HA 0.291 4.460 4.170 -0.000 0.000 0.301 311 I C 0.008 175.754 176.117 -0.618 0.000 0.992 311 I CA -0.404 60.702 61.300 -0.324 0.000 1.162 311 I CB 1.624 39.508 38.000 -0.193 0.000 1.332 311 I HN 0.552 nan 8.210 nan 0.000 0.458 312 H N 6.114 125.139 119.070 -0.075 0.000 3.096 312 H HA 0.365 4.921 4.556 -0.000 0.000 0.335 312 H C -0.938 174.317 175.328 -0.122 0.000 0.990 312 H CA -0.502 55.498 56.048 -0.082 0.000 1.393 312 H CB 2.331 32.059 29.762 -0.056 0.000 1.742 312 H HN 0.213 nan 8.280 nan 0.000 0.501 313 I N 4.055 124.592 120.570 -0.055 0.000 2.307 313 I HA 0.126 4.296 4.170 -0.000 0.000 0.287 313 I C 0.643 176.738 176.117 -0.036 0.000 1.054 313 I CA -0.524 60.702 61.300 -0.123 0.000 1.218 313 I CB 1.012 38.835 38.000 -0.295 0.000 1.398 313 I HN 0.201 nan 8.210 nan 0.000 0.475 314 V N 5.373 125.273 119.914 -0.023 0.000 2.546 314 V HA 0.223 4.342 4.120 -0.000 0.000 0.284 314 V C 0.688 176.805 176.094 0.037 0.000 1.050 314 V CA -0.189 62.119 62.300 0.013 0.000 0.981 314 V CB 1.876 33.691 31.823 -0.013 0.000 0.990 314 V HN 0.833 nan 8.190 nan 0.000 0.474 315 S N 3.381 119.140 115.700 0.098 0.000 2.499 315 S HA 0.206 4.676 4.470 -0.000 0.000 0.279 315 S C 0.896 175.580 174.600 0.140 0.000 1.219 315 S CA -0.378 57.915 58.200 0.155 0.000 1.062 315 S CB 1.474 64.860 63.200 0.310 0.000 0.978 315 S HN 0.905 nan 8.310 nan 0.000 0.489 316 V N 3.551 123.535 119.914 0.117 0.000 3.383 316 V HA 0.068 4.188 4.120 -0.000 0.000 0.272 316 V C 1.432 177.610 176.094 0.139 0.000 1.181 316 V CA 1.429 63.786 62.300 0.096 0.000 1.171 316 V CB -0.871 30.989 31.823 0.061 0.000 0.800 316 V HN 0.727 nan 8.190 nan 0.000 0.515 317 S N 1.878 117.713 115.700 0.224 0.000 2.562 317 S HA 0.109 4.578 4.470 -0.000 0.000 0.221 317 S C 0.784 175.510 174.600 0.211 0.000 0.975 317 S CA 0.482 58.846 58.200 0.274 0.000 0.918 317 S CB -0.585 62.901 63.200 0.475 0.000 0.772 317 S HN 1.005 nan 8.310 nan 0.000 0.531 318 N N -0.172 118.633 118.700 0.175 0.000 2.405 318 N HA 0.264 5.004 4.740 -0.000 0.000 0.285 318 N C -0.983 174.582 175.510 0.092 0.000 1.262 318 N CA -0.653 52.506 53.050 0.182 0.000 0.773 318 N CB 1.165 39.783 38.487 0.218 0.000 1.490 318 N HN -0.266 nan 8.380 nan 0.000 0.486 319 D N 0.295 120.700 120.400 0.009 0.000 2.178 319 D HA -0.061 4.579 4.640 -0.000 0.000 0.201 319 D C -0.850 175.350 176.300 -0.165 0.000 0.980 319 D CA 1.302 55.201 54.000 -0.168 0.000 0.842 319 D CB -1.181 39.371 40.800 -0.413 0.000 0.948 319 D HN 0.494 nan 8.370 nan 0.000 0.472 320 P HA -0.070 nan 4.420 nan 0.000 0.216 320 P C 1.667 178.958 177.300 -0.015 0.000 1.153 320 P CA 1.538 64.589 63.100 -0.082 0.000 0.848 320 P CB -0.185 31.490 31.700 -0.041 0.000 0.787 321 G N -0.141 108.666 108.800 0.012 0.000 2.440 321 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 321 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 321 G C 1.597 176.510 174.900 0.021 0.000 1.154 321 G CA 0.594 45.709 45.100 0.026 0.000 0.767 321 G HN 0.200 nan 8.290 nan 0.000 0.552 322 Q N 0.110 119.918 119.800 0.013 0.000 2.135 322 Q HA -0.082 4.258 4.340 -0.000 0.000 0.204 322 Q C 2.721 178.725 176.000 0.006 0.000 0.981 322 Q CA 0.700 56.506 55.803 0.005 0.000 0.856 322 Q CB -0.332 28.400 28.738 -0.010 0.000 0.902 322 Q HN 0.446 nan 8.270 nan 0.000 0.425 323 I N -0.006 120.577 120.570 0.022 0.000 2.142 323 I HA -0.218 3.952 4.170 -0.000 0.000 0.240 323 I C 2.398 178.635 176.117 0.200 0.000 1.078 323 I CA 0.996 62.349 61.300 0.087 0.000 1.343 323 I CB -1.192 36.904 38.000 0.160 0.000 1.046 323 I HN -0.002 nan 8.210 nan 0.000 0.405 324 V N 1.090 121.094 119.914 0.150 0.000 2.490 324 V HA -0.262 3.858 4.120 -0.000 0.000 0.250 324 V C 2.605 178.764 176.094 0.108 0.000 1.061 324 V CA 1.558 63.927 62.300 0.114 0.000 1.064 324 V CB -0.853 30.935 31.823 -0.057 0.000 0.670 324 V HN 0.421 nan 8.190 nan 0.000 0.461 325 K N 0.227 120.660 120.400 0.054 0.000 2.009 325 K HA -0.237 4.083 4.320 -0.000 0.000 0.210 325 K C 2.364 178.994 176.600 0.049 0.000 1.049 325 K CA 1.447 57.757 56.287 0.038 0.000 0.929 325 K CB -0.181 32.330 32.500 0.018 0.000 0.714 325 K HN 0.202 nan 8.250 nan 0.000 0.440 326 K N 0.273 120.674 120.400 0.002 0.000 2.103 326 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 326 K C 1.848 178.403 176.600 -0.074 0.000 1.048 326 K CA 1.260 57.498 56.287 -0.082 0.000 0.930 326 K CB -0.346 32.031 32.500 -0.206 0.000 0.716 326 K HN 0.195 nan 8.250 nan 0.000 0.444 327 F N -0.342 119.632 119.950 0.041 0.000 2.802 327 F HA -0.017 4.510 4.527 -0.000 0.000 0.300 327 F C 1.602 177.501 175.800 0.165 0.000 1.168 327 F CA 0.665 58.723 58.000 0.097 0.000 1.433 327 F CB 0.379 39.432 39.000 0.089 0.000 1.115 327 F HN 0.284 nan 8.300 nan 0.000 0.582 328 G N -0.779 108.182 108.800 0.267 0.000 2.278 328 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.210 328 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.210 328 G C 1.091 176.140 174.900 0.249 0.000 1.000 328 G CA -0.240 45.016 45.100 0.260 0.000 0.635 328 G HN 0.930 nan 8.290 nan 0.000 0.495 329 G N -1.392 107.500 108.800 0.154 0.000 2.195 329 G HA2 -0.037 3.922 3.960 -0.000 0.000 0.224 329 G HA3 -0.037 3.922 3.960 -0.000 0.000 0.224 329 G C 0.097 174.808 174.900 -0.314 0.000 0.990 329 G CA 0.412 45.471 45.100 -0.068 0.000 0.639 329 G HN 1.288 nan 8.290 nan 0.000 0.514 330 F N 1.086 121.049 119.950 0.021 0.000 2.540 330 F HA 0.826 5.353 4.527 -0.000 0.000 0.317 330 F C 0.335 176.083 175.800 -0.086 0.000 1.104 330 F CA -0.243 57.744 58.000 -0.021 0.000 0.913 330 F CB 2.505 41.509 39.000 0.007 0.000 1.170 330 F HN 0.528 nan 8.300 nan 0.000 0.450 331 A N 1.445 124.240 122.820 -0.041 0.000 2.594 331 A HA 0.921 5.241 4.320 -0.000 0.000 0.295 331 A C -1.020 176.480 177.584 -0.140 0.000 1.071 331 A CA -0.389 51.476 52.037 -0.287 0.000 0.685 331 A CB 1.676 20.007 19.000 -1.115 0.000 1.285 331 A HN 1.112 nan 8.150 nan 0.000 0.405 332 G N -0.222 108.583 108.800 0.008 0.000 2.690 332 G HA2 0.606 4.566 3.960 -0.000 0.000 0.293 332 G HA3 0.606 4.566 3.960 -0.000 0.000 0.293 332 G C -1.468 173.556 174.900 0.207 0.000 1.399 332 G CA -0.519 44.640 45.100 0.098 0.000 0.890 332 G HN 0.702 nan 8.290 nan 0.000 0.485 333 I N 1.355 122.019 120.570 0.157 0.000 2.378 333 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 333 I C 0.187 176.357 176.117 0.088 0.000 0.992 333 I CA -0.597 60.785 61.300 0.137 0.000 1.154 333 I CB 1.720 39.790 38.000 0.117 0.000 1.315 333 I HN 0.166 nan 8.210 nan 0.000 0.448 334 L N 6.612 127.876 121.223 0.069 0.000 2.472 334 L HA 0.442 4.782 4.340 -0.000 0.000 0.260 334 L C 0.328 177.229 176.870 0.053 0.000 1.209 334 L CA -0.123 54.747 54.840 0.051 0.000 0.817 334 L CB 0.550 42.633 42.059 0.041 0.000 1.106 334 L HN 0.700 nan 8.230 nan 0.000 0.479 335 R N 0.626 121.156 120.500 0.051 0.000 2.752 335 R HA 0.291 4.631 4.340 -0.000 0.000 0.271 335 R C -1.426 174.927 176.300 0.088 0.000 1.026 335 R CA -0.987 55.157 56.100 0.074 0.000 0.901 335 R CB 0.752 31.091 30.300 0.064 0.000 1.243 335 R HN 0.328 nan 8.270 nan 0.000 0.463 336 Y N 3.286 123.593 120.300 0.011 0.000 2.569 336 Y HA 0.100 4.650 4.550 -0.000 0.000 0.332 336 Y C 0.299 176.204 175.900 0.009 0.000 1.120 336 Y CA -0.263 57.842 58.100 0.008 0.000 1.416 336 Y CB 0.639 39.103 38.460 0.007 0.000 1.210 336 Y HN 0.666 nan 8.280 nan 0.000 0.528 337 R N 4.394 124.551 120.500 -0.570 0.000 2.560 337 R HA 0.058 4.397 4.340 -0.000 0.000 0.296 337 R C -0.809 175.269 176.300 -0.370 0.000 0.873 337 R CA -0.119 55.716 56.100 -0.443 0.000 1.140 337 R CB -0.689 29.333 30.300 -0.462 0.000 0.875 337 R HN 0.455 nan 8.270 nan 0.000 0.419 338 V N 0.000 119.827 119.914 -0.146 0.000 2.409 338 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 338 V CA 0.000 62.269 62.300 -0.052 0.000 1.235 338 V CB 0.000 31.817 31.823 -0.011 0.000 1.184 338 V HN 0.000 nan 8.190 nan 0.000 0.556