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 2gtr_1_C DATA FIRST_RESID 3 DATA SEQUENCE RYRDIVVRKQ DGFTHILLST KSSENNSLNP EVMREVQSAL STAAADDSKL DATA SEQUENCE VLLSAVGSVF CCGLDFIYFI RRLTDDRKRE STKMAEAIRN FVNTFIQFKK DATA SEQUENCE PIIVAVNGPA IGLGASILPL CDVVWANEKA WFQTPYTTFG QSPDGCSTVM DATA SEQUENCE FPKIMGGASA NEMLLSGRKL TAQEACGKGL VSQVFWPGTF TQEVMVRIKE DATA SEQUENCE LASCNPVVLE ESKALVRCNM KMELEQANER ECEVLKKIWG SAQGMDSMLK 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 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.194 176.300 -0.177 0.000 0.893 3 R CA 0.000 55.971 56.100 -0.215 0.000 0.921 3 R CB 0.000 30.241 30.300 -0.098 0.000 0.687 4 Y N 3.648 123.940 120.300 -0.014 0.000 2.526 4 Y HA 0.181 4.733 4.550 0.004 0.000 0.330 4 Y C 1.797 177.684 175.900 -0.021 0.000 1.156 4 Y CA 0.170 58.260 58.100 -0.018 0.000 1.419 4 Y CB 0.944 39.393 38.460 -0.019 0.000 1.250 4 Y HN 0.673 nan 8.280 nan 0.000 0.540 5 R N 0.943 121.529 120.500 0.143 0.000 2.090 5 R HA -0.028 4.315 4.340 0.005 0.000 0.219 5 R C 0.464 176.787 176.300 0.040 0.000 1.100 5 R CA 1.225 57.363 56.100 0.065 0.000 0.991 5 R CB 0.264 30.587 30.300 0.038 0.000 0.893 5 R HN 0.694 nan 8.270 nan 0.000 0.443 6 D N 0.456 120.873 120.400 0.027 0.000 2.379 6 D HA 0.122 4.765 4.640 0.005 0.000 0.208 6 D C 0.533 176.802 176.300 -0.051 0.000 1.065 6 D CA 0.357 54.341 54.000 -0.026 0.000 0.848 6 D CB 0.630 41.396 40.800 -0.057 0.000 0.949 6 D HN 0.369 nan 8.370 nan 0.000 0.509 7 I N -2.555 117.990 120.570 -0.042 0.000 2.934 7 I HA 0.530 4.703 4.170 0.005 0.000 0.306 7 I C -0.809 175.289 176.117 -0.032 0.000 1.110 7 I CA -1.121 60.127 61.300 -0.085 0.000 1.019 7 I CB 2.537 40.420 38.000 -0.194 0.000 1.227 7 I HN -0.451 nan 8.210 nan 0.000 0.434 8 V N 4.558 124.441 119.914 -0.050 0.000 2.435 8 V HA 0.501 4.624 4.120 0.005 0.000 0.290 8 V C -0.157 175.911 176.094 -0.043 0.000 1.030 8 V CA -0.597 61.687 62.300 -0.027 0.000 0.881 8 V CB 1.708 33.497 31.823 -0.057 0.000 0.983 8 V HN 0.558 nan 8.190 nan 0.000 0.445 9 V N 6.002 125.928 119.914 0.019 0.000 2.407 9 V HA 0.543 4.666 4.120 0.005 0.000 0.291 9 V C -0.169 175.937 176.094 0.020 0.000 1.018 9 V CA -0.780 61.535 62.300 0.025 0.000 0.842 9 V CB 1.627 33.507 31.823 0.094 0.000 0.996 9 V HN 0.836 nan 8.190 nan 0.000 0.426 10 R N 3.577 124.075 120.500 -0.003 0.000 2.360 10 R HA 0.513 4.856 4.340 0.005 0.000 0.318 10 R C -0.611 175.656 176.300 -0.055 0.000 0.950 10 R CA -0.772 55.314 56.100 -0.024 0.000 0.837 10 R CB 2.323 32.600 30.300 -0.037 0.000 1.165 10 R HN 0.617 nan 8.270 nan 0.000 0.458 11 K N 3.782 124.144 120.400 -0.064 0.000 2.253 11 K HA 0.105 4.428 4.320 0.005 0.000 0.277 11 K C -0.779 175.721 176.600 -0.167 0.000 1.053 11 K CA -0.368 55.854 56.287 -0.108 0.000 0.892 11 K CB 0.791 33.267 32.500 -0.040 0.000 1.102 11 K HN 0.606 nan 8.250 nan 0.000 0.469 12 Q N 3.953 123.562 119.800 -0.318 0.000 2.503 12 Q HA 0.139 4.481 4.340 0.005 0.000 0.268 12 Q C -1.367 174.401 176.000 -0.387 0.000 0.982 12 Q CA -0.487 55.143 55.803 -0.288 0.000 0.907 12 Q CB 0.842 29.442 28.738 -0.230 0.000 1.467 12 Q HN 0.777 nan 8.270 nan 0.000 0.394 13 D N 1.686 122.000 120.400 -0.143 0.000 2.945 13 D HA -0.180 4.462 4.640 0.005 0.000 0.225 13 D C 0.815 177.189 176.300 0.123 0.000 1.158 13 D CA 2.189 56.191 54.000 0.002 0.000 0.805 13 D CB -1.456 39.401 40.800 0.095 0.000 1.098 13 D HN 1.468 nan 8.370 nan 0.000 0.426 14 G N -0.418 108.420 108.800 0.063 0.000 2.175 14 G HA2 -0.215 3.748 3.960 0.005 0.000 0.244 14 G HA3 -0.215 3.748 3.960 0.005 0.000 0.244 14 G C 0.137 175.181 174.900 0.241 0.000 0.982 14 G CA 0.489 45.675 45.100 0.143 0.000 0.641 14 G HN 0.827 nan 8.290 nan 0.000 0.527 15 F N -0.945 119.034 119.950 0.047 0.000 2.662 15 F HA 0.822 5.352 4.527 0.004 0.000 0.312 15 F C -0.381 175.465 175.800 0.076 0.000 1.113 15 F CA -0.998 57.038 58.000 0.059 0.000 0.951 15 F CB 1.074 40.104 39.000 0.049 0.000 1.344 15 F HN 0.021 nan 8.300 nan 0.000 0.462 16 T N 0.699 115.375 114.554 0.203 0.000 2.767 16 T HA 0.233 4.586 4.350 0.005 0.000 0.284 16 T C -1.307 173.584 174.700 0.319 0.000 0.973 16 T CA -0.288 61.889 62.100 0.128 0.000 0.996 16 T CB 0.249 69.191 68.868 0.124 0.000 0.927 16 T HN 0.769 nan 8.240 nan 0.000 0.456 17 H N 3.607 122.755 119.070 0.129 0.000 2.556 17 H HA 0.502 5.061 4.556 0.004 0.000 0.310 17 H C -0.597 174.789 175.328 0.097 0.000 1.057 17 H CA -0.900 55.272 56.048 0.206 0.000 1.264 17 H CB 0.392 30.299 29.762 0.241 0.000 1.404 17 H HN 0.488 nan 8.280 nan 0.000 0.462 18 I N 6.745 127.503 120.570 0.314 0.000 2.336 18 I HA 0.129 4.302 4.170 0.005 0.000 0.292 18 I C -0.953 175.235 176.117 0.118 0.000 0.991 18 I CA -0.761 60.603 61.300 0.107 0.000 1.227 18 I CB 1.357 39.379 38.000 0.036 0.000 1.366 18 I HN 0.408 nan 8.210 nan 0.000 0.466 19 L N 7.180 128.382 121.223 -0.034 0.000 2.325 19 L HA 0.391 4.734 4.340 0.005 0.000 0.281 19 L C -0.498 176.336 176.870 -0.060 0.000 1.004 19 L CA -0.534 54.284 54.840 -0.036 0.000 0.823 19 L CB 1.201 43.185 42.059 -0.125 0.000 1.236 19 L HN 0.345 nan 8.230 nan 0.000 0.415 20 L N 2.484 123.663 121.223 -0.075 0.000 2.462 20 L HA 0.343 4.686 4.340 0.005 0.000 0.272 20 L C 0.726 177.534 176.870 -0.103 0.000 1.166 20 L CA 0.751 55.513 54.840 -0.130 0.000 0.880 20 L CB 0.813 42.725 42.059 -0.245 0.000 1.142 20 L HN 0.701 nan 8.230 nan 0.000 0.473 21 S N 0.827 116.473 115.700 -0.090 0.000 2.708 21 S HA 0.169 4.642 4.470 0.005 0.000 0.141 21 S C -0.163 174.402 174.600 -0.059 0.000 1.349 21 S CA -0.518 57.644 58.200 -0.064 0.000 1.206 21 S CB -0.069 63.105 63.200 -0.043 0.000 1.603 21 S HN 0.781 nan 8.310 nan 0.000 0.415 22 T N 0.941 115.449 114.554 -0.076 0.000 2.919 22 T HA 0.458 4.811 4.350 0.005 0.000 0.302 22 T C 0.941 175.613 174.700 -0.047 0.000 1.031 22 T CA -0.373 61.683 62.100 -0.073 0.000 1.127 22 T CB 1.033 69.840 68.868 -0.102 0.000 0.952 22 T HN 0.202 nan 8.240 nan 0.000 0.540 23 K N 1.455 121.834 120.400 -0.035 0.000 2.329 23 K HA 0.111 4.434 4.320 0.005 0.000 0.198 23 K C 2.567 179.160 176.600 -0.012 0.000 1.085 23 K CA 0.989 57.266 56.287 -0.017 0.000 0.961 23 K CB -0.476 32.020 32.500 -0.006 0.000 0.971 23 K HN 0.773 nan 8.250 nan 0.000 0.502 24 S N 0.908 116.596 115.700 -0.019 0.000 2.515 24 S HA -0.015 4.458 4.470 0.005 0.000 0.231 24 S C 0.995 175.593 174.600 -0.003 0.000 0.987 24 S CA 0.164 58.363 58.200 -0.002 0.000 0.936 24 S CB -0.334 62.860 63.200 -0.010 0.000 0.766 24 S HN 0.217 nan 8.310 nan 0.000 0.528 25 S N -0.429 115.249 115.700 -0.036 0.000 2.627 25 S HA 0.632 5.105 4.470 0.005 0.000 0.283 25 S C -1.231 173.352 174.600 -0.029 0.000 1.127 25 S CA -0.978 57.199 58.200 -0.037 0.000 0.863 25 S CB 1.798 64.937 63.200 -0.102 0.000 1.121 25 S HN 0.288 nan 8.310 nan 0.000 0.479 26 E N 0.627 120.819 120.200 -0.014 0.000 2.250 26 E HA 0.444 4.797 4.350 0.005 0.000 0.269 26 E C -0.623 175.959 176.600 -0.030 0.000 1.018 26 E CA -0.740 55.652 56.400 -0.012 0.000 0.873 26 E CB 0.358 30.065 29.700 0.011 0.000 1.134 26 E HN 0.668 nan 8.360 nan 0.000 0.403 27 N N 2.866 121.547 118.700 -0.032 0.000 2.714 27 N HA -0.218 4.525 4.740 0.005 0.000 0.252 27 N C -0.995 174.462 175.510 -0.089 0.000 1.014 27 N CA 0.703 53.723 53.050 -0.049 0.000 0.735 27 N CB -1.484 36.986 38.487 -0.029 0.000 0.924 27 N HN 0.578 nan 8.380 nan 0.000 0.540 28 N N -2.296 116.341 118.700 -0.105 0.000 2.701 28 N HA -0.216 4.527 4.740 0.005 0.000 0.250 28 N C -0.446 174.962 175.510 -0.170 0.000 1.046 28 N CA 1.264 54.222 53.050 -0.153 0.000 0.733 28 N CB -1.002 37.361 38.487 -0.206 0.000 0.973 28 N HN 0.507 nan 8.380 nan 0.000 0.541 29 S N -0.276 115.342 115.700 -0.136 0.000 2.576 29 S HA 0.301 4.774 4.470 0.005 0.000 0.272 29 S C 0.753 175.221 174.600 -0.220 0.000 1.352 29 S CA -0.155 57.953 58.200 -0.152 0.000 1.021 29 S CB 0.617 63.755 63.200 -0.104 0.000 0.887 29 S HN 0.219 nan 8.310 nan 0.000 0.542 30 L N 3.931 124.988 121.223 -0.276 0.000 2.294 30 L HA 0.443 4.786 4.340 0.005 0.000 0.283 30 L C -0.130 176.467 176.870 -0.455 0.000 1.015 30 L CA -0.796 53.816 54.840 -0.381 0.000 0.831 30 L CB 0.838 42.625 42.059 -0.453 0.000 1.217 30 L HN 0.657 nan 8.230 nan 0.000 0.420 31 N N 2.607 120.999 118.700 -0.513 0.000 2.471 31 N HA 0.564 5.307 4.740 0.005 0.000 0.288 31 N C -2.393 172.786 175.510 -0.552 0.000 1.220 31 N CA -2.056 50.555 53.050 -0.731 0.000 0.893 31 N CB 0.625 38.403 38.487 -1.181 0.000 1.256 31 N HN 0.008 nan 8.380 nan 0.000 0.534 32 P HA -0.210 nan 4.420 nan 0.000 0.217 32 P C 0.875 178.058 177.300 -0.195 0.000 1.148 32 P CA 1.290 64.230 63.100 -0.267 0.000 0.828 32 P CB 0.217 31.835 31.700 -0.136 0.000 0.783 33 E N -0.257 119.825 120.200 -0.198 0.000 2.047 33 E HA -0.139 4.214 4.350 0.005 0.000 0.191 33 E C 1.748 178.275 176.600 -0.121 0.000 0.987 33 E CA 1.212 57.546 56.400 -0.110 0.000 0.799 33 E CB -0.356 29.300 29.700 -0.073 0.000 0.752 33 E HN -0.040 nan 8.360 nan 0.000 0.449 34 V N 1.214 121.010 119.914 -0.196 0.000 2.343 34 V HA -0.300 3.823 4.120 0.005 0.000 0.247 34 V C 2.496 178.473 176.094 -0.195 0.000 1.051 34 V CA 2.068 64.253 62.300 -0.193 0.000 1.036 34 V CB -0.496 31.180 31.823 -0.245 0.000 0.654 34 V HN 0.372 nan 8.190 nan 0.000 0.451 35 M N -0.867 118.556 119.600 -0.294 0.000 2.117 35 M HA -0.166 4.317 4.480 0.005 0.000 0.262 35 M C 2.471 178.779 176.300 0.014 0.000 1.065 35 M CA 1.787 56.911 55.300 -0.293 0.000 1.114 35 M CB -0.482 31.807 32.600 -0.517 0.000 1.361 35 M HN 0.152 nan 8.290 nan 0.000 0.408 36 R N 0.394 120.881 120.500 -0.022 0.000 2.081 36 R HA -0.152 4.191 4.340 0.005 0.000 0.235 36 R C 2.008 178.331 176.300 0.038 0.000 1.131 36 R CA 1.626 57.744 56.100 0.029 0.000 0.960 36 R CB -0.248 30.064 30.300 0.020 0.000 0.856 36 R HN 0.493 nan 8.270 nan 0.000 0.436 37 E N -0.273 119.931 120.200 0.006 0.000 2.110 37 E HA -0.154 4.199 4.350 0.005 0.000 0.193 37 E C 1.992 178.463 176.600 -0.216 0.000 0.988 37 E CA 1.239 57.608 56.400 -0.052 0.000 0.804 37 E CB 0.055 29.707 29.700 -0.081 0.000 0.745 37 E HN 0.121 nan 8.360 nan 0.000 0.458 38 V N 1.496 121.353 119.914 -0.095 0.000 2.270 38 V HA -0.283 3.840 4.120 0.005 0.000 0.245 38 V C 2.278 178.317 176.094 -0.092 0.000 1.043 38 V CA 1.845 64.109 62.300 -0.060 0.000 1.014 38 V CB -0.551 31.396 31.823 0.205 0.000 0.645 38 V HN 0.248 nan 8.190 nan 0.000 0.447 39 Q N -0.203 119.595 119.800 -0.003 0.000 2.112 39 Q HA -0.247 4.095 4.340 0.005 0.000 0.206 39 Q C 2.509 178.491 176.000 -0.031 0.000 0.987 39 Q CA 2.135 57.913 55.803 -0.042 0.000 0.858 39 Q CB -0.376 28.388 28.738 0.043 0.000 0.905 39 Q HN 0.643 nan 8.270 nan 0.000 0.420 40 S N 0.024 115.733 115.700 0.013 0.000 2.371 40 S HA -0.055 4.418 4.470 0.005 0.000 0.224 40 S C 2.034 176.687 174.600 0.087 0.000 1.029 40 S CA 0.849 59.101 58.200 0.088 0.000 0.978 40 S CB -0.149 63.172 63.200 0.200 0.000 0.833 40 S HN 0.418 nan 8.310 nan 0.000 0.466 41 A N 1.344 124.136 122.820 -0.047 0.000 1.972 41 A HA 0.112 4.434 4.320 0.005 0.000 0.219 41 A C 2.199 179.759 177.584 -0.039 0.000 1.169 41 A CA 1.266 53.261 52.037 -0.071 0.000 0.635 41 A CB -0.683 18.132 19.000 -0.308 0.000 0.810 41 A HN 0.591 nan 8.150 nan 0.000 0.446 42 L N -1.040 120.119 121.223 -0.107 0.000 2.109 42 L HA -0.103 4.240 4.340 0.005 0.000 0.207 42 L C 2.825 179.771 176.870 0.127 0.000 1.086 42 L CA 1.122 55.892 54.840 -0.115 0.000 0.760 42 L CB -0.418 41.371 42.059 -0.449 0.000 0.910 42 L HN 0.308 nan 8.230 nan 0.000 0.437 43 S N -0.538 115.206 115.700 0.074 0.000 2.365 43 S HA -0.208 4.264 4.470 0.005 0.000 0.225 43 S C 1.993 176.651 174.600 0.098 0.000 1.039 43 S CA 2.096 60.351 58.200 0.092 0.000 1.033 43 S CB -0.256 62.982 63.200 0.062 0.000 0.887 43 S HN 0.463 nan 8.310 nan 0.000 0.447 44 T N 1.871 116.483 114.554 0.097 0.000 2.857 44 T HA 0.083 4.436 4.350 0.005 0.000 0.266 44 T C 2.110 176.867 174.700 0.095 0.000 1.048 44 T CA 1.026 63.179 62.100 0.088 0.000 1.139 44 T CB -0.422 68.504 68.868 0.097 0.000 0.874 44 T HN 0.436 nan 8.240 nan 0.000 0.455 45 A N 1.482 124.382 122.820 0.134 0.000 1.972 45 A HA 0.164 4.486 4.320 0.005 0.000 0.219 45 A C 2.585 180.264 177.584 0.158 0.000 1.169 45 A CA 1.719 53.858 52.037 0.171 0.000 0.635 45 A CB -0.941 18.201 19.000 0.237 0.000 0.810 45 A HN 0.500 nan 8.150 nan 0.000 0.446 46 A N -0.525 122.394 122.820 0.164 0.000 1.969 46 A HA 0.271 4.594 4.320 0.005 0.000 0.218 46 A C 2.374 179.930 177.584 -0.048 0.000 1.169 46 A CA 1.796 53.804 52.037 -0.047 0.000 0.635 46 A CB -0.649 18.313 19.000 -0.064 0.000 0.810 46 A HN 0.940 nan 8.150 nan 0.000 0.445 47 A N 0.394 123.218 122.820 0.007 0.000 1.943 47 A HA 0.182 4.505 4.320 0.005 0.000 0.213 47 A C 1.202 178.789 177.584 0.005 0.000 1.181 47 A CA 1.091 53.128 52.037 -0.000 0.000 0.653 47 A CB -0.391 18.617 19.000 0.013 0.000 0.833 47 A HN 0.647 nan 8.150 nan 0.000 0.451 48 D N -0.044 120.369 120.400 0.022 0.000 2.425 48 D HA 0.160 4.803 4.640 0.005 0.000 0.274 48 D C 0.195 176.506 176.300 0.017 0.000 1.242 48 D CA 0.215 54.227 54.000 0.020 0.000 1.060 48 D CB -0.010 40.807 40.800 0.028 0.000 1.112 48 D HN 0.195 nan 8.370 nan 0.000 0.561 49 D N -1.637 118.774 120.400 0.019 0.000 2.328 49 D HA 0.003 4.645 4.640 0.005 0.000 0.226 49 D C -0.149 176.172 176.300 0.036 0.000 1.066 49 D CA -0.376 53.636 54.000 0.019 0.000 0.861 49 D CB -0.654 40.155 40.800 0.015 0.000 0.912 49 D HN 0.141 nan 8.370 nan 0.000 0.521 50 S N 0.597 116.328 115.700 0.051 0.000 2.642 50 S HA -0.059 4.414 4.470 0.005 0.000 0.308 50 S C 1.142 175.796 174.600 0.089 0.000 1.255 50 S CA 0.034 58.287 58.200 0.089 0.000 1.057 50 S CB 0.944 64.215 63.200 0.118 0.000 0.785 50 S HN 0.263 nan 8.310 nan 0.000 0.500 51 K N 1.091 121.562 120.400 0.118 0.000 2.262 51 K HA 0.141 4.464 4.320 0.005 0.000 0.200 51 K C 0.137 176.798 176.600 0.101 0.000 1.049 51 K CA 0.622 56.964 56.287 0.092 0.000 0.979 51 K CB -0.148 32.407 32.500 0.091 0.000 0.773 51 K HN 0.606 nan 8.250 nan 0.000 0.474 52 L N -4.682 116.638 121.223 0.162 0.000 2.940 52 L HA 0.463 4.806 4.340 0.005 0.000 0.270 52 L C -1.168 175.844 176.870 0.237 0.000 1.030 52 L CA -1.220 53.722 54.840 0.169 0.000 0.928 52 L CB 1.291 43.402 42.059 0.087 0.000 1.506 52 L HN -0.408 nan 8.230 nan 0.000 0.405 53 V N 1.704 121.745 119.914 0.212 0.000 2.448 53 V HA 0.577 4.700 4.120 0.005 0.000 0.295 53 V C -0.671 175.489 176.094 0.110 0.000 1.025 53 V CA -0.416 61.996 62.300 0.187 0.000 0.859 53 V CB 1.583 33.460 31.823 0.090 0.000 0.988 53 V HN 0.740 nan 8.190 nan 0.000 0.431 54 L N 6.376 127.683 121.223 0.140 0.000 2.265 54 L HA 0.607 4.949 4.340 0.005 0.000 0.288 54 L C -0.688 176.270 176.870 0.148 0.000 1.058 54 L CA -0.068 54.788 54.840 0.026 0.000 0.809 54 L CB 1.163 43.107 42.059 -0.192 0.000 1.179 54 L HN 0.637 nan 8.230 nan 0.000 0.429 55 L N 5.939 127.256 121.223 0.157 0.000 2.296 55 L HA 0.805 5.148 4.340 0.005 0.000 0.286 55 L C -0.121 176.961 176.870 0.353 0.000 1.023 55 L CA 0.536 55.531 54.840 0.258 0.000 0.812 55 L CB 1.261 43.471 42.059 0.250 0.000 1.223 55 L HN 0.892 nan 8.230 nan 0.000 0.421 56 S N 3.463 119.411 115.700 0.412 0.000 2.998 56 S HA 1.024 5.497 4.470 0.005 0.000 0.321 56 S C -0.815 173.958 174.600 0.289 0.000 1.171 56 S CA -0.322 58.160 58.200 0.470 0.000 0.882 56 S CB 1.149 64.629 63.200 0.466 0.000 1.301 56 S HN 1.151 nan 8.310 nan 0.000 0.629 57 A N 0.131 123.105 122.820 0.256 0.000 2.486 57 A HA 0.748 5.070 4.320 0.005 0.000 0.300 57 A C -1.113 176.522 177.584 0.086 0.000 1.048 57 A CA -0.702 51.378 52.037 0.073 0.000 0.696 57 A CB 1.562 20.556 19.000 -0.010 0.000 1.278 57 A HN 0.973 nan 8.150 nan 0.000 0.405 58 V N 1.600 121.526 119.914 0.020 0.000 2.567 58 V HA 0.775 4.898 4.120 0.005 0.000 0.289 58 V C 0.962 177.061 176.094 0.009 0.000 1.049 58 V CA 1.135 63.449 62.300 0.023 0.000 0.969 58 V CB 0.648 32.471 31.823 0.001 0.000 0.995 58 V HN 2.298 nan 8.190 nan 0.000 0.471 59 G N 3.790 112.603 108.800 0.023 0.000 2.498 59 G HA2 -0.081 3.882 3.960 0.005 0.000 0.651 59 G HA3 -0.081 3.882 3.960 0.005 0.000 0.651 59 G C 0.382 175.292 174.900 0.017 0.000 1.284 59 G CA -0.023 45.084 45.100 0.011 0.000 0.950 59 G HN 1.371 nan 8.290 nan 0.000 0.511 60 S N -1.762 113.942 115.700 0.006 0.000 2.593 60 S HA 0.465 4.938 4.470 0.005 0.000 0.217 60 S C 0.659 175.241 174.600 -0.030 0.000 0.966 60 S CA 0.991 59.193 58.200 0.003 0.000 0.914 60 S CB 0.384 63.592 63.200 0.014 0.000 0.776 60 S HN 1.465 nan 8.310 nan 0.000 0.523 61 V N 2.306 122.194 119.914 -0.044 0.000 2.540 61 V HA 0.425 4.547 4.120 0.005 0.000 0.302 61 V C 0.425 176.489 176.094 -0.051 0.000 1.035 61 V CA -0.922 61.324 62.300 -0.090 0.000 0.873 61 V CB 1.351 33.113 31.823 -0.102 0.000 0.992 61 V HN 0.360 nan 8.190 nan 0.000 0.428 62 F N 3.752 123.584 119.950 -0.197 0.000 2.060 62 F HA 0.098 4.628 4.527 0.004 0.000 0.295 62 F C 0.865 176.598 175.800 -0.112 0.000 1.120 62 F CA 1.339 59.258 58.000 -0.135 0.000 1.205 62 F CB 0.290 39.191 39.000 -0.164 0.000 0.986 62 F HN 0.562 nan 8.300 nan 0.000 0.470 63 C N 0.246 119.446 119.300 -0.168 0.000 3.097 63 C HA 0.253 4.716 4.460 0.005 0.000 0.422 63 C C 0.793 175.711 174.990 -0.120 0.000 0.999 63 C CA -1.425 57.453 59.018 -0.232 0.000 1.235 63 C CB -0.317 27.204 27.740 -0.365 0.000 1.615 63 C HN 0.528 nan 8.230 nan 0.000 0.553 64 C N 4.560 123.784 119.300 -0.126 0.000 2.546 64 C HA 0.475 4.937 4.460 0.005 0.000 0.275 64 C C 1.801 176.749 174.990 -0.071 0.000 1.393 64 C CA 1.477 60.441 59.018 -0.092 0.000 1.703 64 C CB -2.141 25.565 27.740 -0.058 0.000 1.710 64 C HN 1.656 nan 8.230 nan 0.000 0.581 65 G N 0.579 109.331 108.800 -0.081 0.000 2.562 65 G HA2 -0.238 3.725 3.960 0.005 0.000 0.250 65 G HA3 -0.238 3.725 3.960 0.005 0.000 0.250 65 G C -0.234 174.583 174.900 -0.138 0.000 1.269 65 G CA -0.669 44.387 45.100 -0.073 0.000 0.919 65 G HN 0.316 nan 8.290 nan 0.000 0.574 66 L N 1.215 122.333 121.223 -0.176 0.000 2.540 66 L HA 0.069 4.412 4.340 0.005 0.000 0.276 66 L C 0.631 177.319 176.870 -0.303 0.000 1.212 66 L CA 0.054 54.666 54.840 -0.380 0.000 0.893 66 L CB 0.358 41.981 42.059 -0.728 0.000 1.138 66 L HN 0.623 nan 8.230 nan 0.000 0.491 67 D N 3.641 123.872 120.400 -0.281 0.000 2.398 67 D HA -0.041 4.602 4.640 0.005 0.000 0.250 67 D C 0.738 177.025 176.300 -0.023 0.000 1.287 67 D CA 0.217 54.157 54.000 -0.101 0.000 0.992 67 D CB 0.297 41.019 40.800 -0.131 0.000 1.071 67 D HN 0.265 nan 8.370 nan 0.000 0.514 68 F N 2.218 122.243 119.950 0.125 0.000 2.558 68 F HA 0.031 4.561 4.527 0.005 0.000 0.298 68 F C 2.064 177.982 175.800 0.196 0.000 1.119 68 F CA 0.098 58.233 58.000 0.224 0.000 1.451 68 F CB 0.071 39.250 39.000 0.298 0.000 1.091 68 F HN 0.371 nan 8.300 nan 0.000 0.563 69 I N -1.384 119.373 120.570 0.310 0.000 2.339 69 I HA -0.265 3.908 4.170 0.005 0.000 0.245 69 I C 2.285 178.498 176.117 0.159 0.000 1.096 69 I CA 0.904 62.320 61.300 0.193 0.000 1.408 69 I CB -0.532 37.555 38.000 0.145 0.000 1.092 69 I HN 0.134 nan 8.210 nan 0.000 0.423 70 Y N 0.402 120.731 120.300 0.048 0.000 2.096 70 Y HA -0.421 4.131 4.550 0.004 0.000 0.278 70 Y C 2.323 178.255 175.900 0.054 0.000 1.192 70 Y CA 2.093 60.207 58.100 0.023 0.000 1.143 70 Y CB -0.407 38.045 38.460 -0.012 0.000 0.963 70 Y HN 0.217 nan 8.280 nan 0.000 0.505 71 F N -0.069 119.968 119.950 0.146 0.000 2.206 71 F HA -0.149 4.381 4.527 0.005 0.000 0.298 71 F C 2.080 177.821 175.800 -0.098 0.000 1.090 71 F CA 0.761 58.747 58.000 -0.024 0.000 1.323 71 F CB -0.766 38.098 39.000 -0.227 0.000 1.028 71 F HN 0.157 nan 8.300 nan 0.000 0.492 72 I N 1.065 121.556 120.570 -0.131 0.000 2.142 72 I HA -0.263 3.910 4.170 0.005 0.000 0.240 72 I C 2.441 178.433 176.117 -0.208 0.000 1.078 72 I CA 1.367 62.532 61.300 -0.225 0.000 1.343 72 I CB -0.957 37.005 38.000 -0.064 0.000 1.046 72 I HN 0.143 nan 8.210 nan 0.000 0.405 73 R N 0.032 120.444 120.500 -0.147 0.000 2.162 73 R HA -0.244 4.099 4.340 0.005 0.000 0.245 73 R C 2.132 178.313 176.300 -0.197 0.000 1.129 73 R CA 1.736 57.738 56.100 -0.164 0.000 0.940 73 R CB -0.579 29.610 30.300 -0.185 0.000 0.875 73 R HN 0.355 nan 8.270 nan 0.000 0.437 74 R N 0.703 121.057 120.500 -0.243 0.000 2.148 74 R HA -0.046 4.297 4.340 0.005 0.000 0.227 74 R C 2.338 178.537 176.300 -0.169 0.000 1.103 74 R CA 0.882 56.869 56.100 -0.189 0.000 0.983 74 R CB -0.683 29.537 30.300 -0.134 0.000 0.874 74 R HN 0.323 nan 8.270 nan 0.000 0.451 75 L N 0.809 121.861 121.223 -0.285 0.000 2.056 75 L HA -0.100 4.243 4.340 0.005 0.000 0.207 75 L C 1.595 178.361 176.870 -0.173 0.000 1.078 75 L CA 1.669 56.322 54.840 -0.312 0.000 0.749 75 L CB -0.322 41.410 42.059 -0.544 0.000 0.901 75 L HN 0.227 nan 8.230 nan 0.000 0.433 76 T N -4.303 110.159 114.554 -0.154 0.000 3.284 76 T HA 0.069 4.422 4.350 0.005 0.000 0.249 76 T C 0.442 175.094 174.700 -0.079 0.000 0.944 76 T CA 0.183 62.224 62.100 -0.099 0.000 0.919 76 T CB -0.262 68.553 68.868 -0.088 0.000 1.089 76 T HN 0.372 nan 8.240 nan 0.000 0.576 77 D N -0.899 119.454 120.400 -0.079 0.000 2.500 77 D HA 0.148 4.791 4.640 0.005 0.000 0.218 77 D C -0.094 176.182 176.300 -0.039 0.000 1.140 77 D CA -0.242 53.724 54.000 -0.057 0.000 0.830 77 D CB 0.501 41.263 40.800 -0.063 0.000 1.055 77 D HN 0.264 nan 8.370 nan 0.000 0.512 78 D N -0.132 120.245 120.400 -0.039 0.000 2.885 78 D HA 0.033 4.676 4.640 0.005 0.000 0.146 78 D C 0.705 177.002 176.300 -0.005 0.000 1.085 78 D CA -0.273 53.718 54.000 -0.015 0.000 1.587 78 D CB 0.032 40.831 40.800 -0.003 0.000 1.317 78 D HN -0.066 nan 8.370 nan 0.000 0.759 79 R N 1.378 121.874 120.500 -0.008 0.000 2.171 79 R HA -0.234 4.109 4.340 0.005 0.000 0.232 79 R C 1.908 178.246 176.300 0.063 0.000 1.116 79 R CA 2.232 58.341 56.100 0.015 0.000 0.901 79 R CB -0.006 30.307 30.300 0.023 0.000 0.850 79 R HN 0.283 nan 8.270 nan 0.000 0.431 80 K N 0.251 120.687 120.400 0.060 0.000 2.059 80 K HA -0.261 4.062 4.320 0.005 0.000 0.212 80 K C 2.237 178.886 176.600 0.081 0.000 1.050 80 K CA 2.084 58.416 56.287 0.073 0.000 0.927 80 K CB -0.149 32.383 32.500 0.053 0.000 0.714 80 K HN 0.071 nan 8.250 nan 0.000 0.447 81 R N -0.093 120.445 120.500 0.063 0.000 2.090 81 R HA -0.084 4.259 4.340 0.005 0.000 0.228 81 R C 1.532 177.885 176.300 0.089 0.000 1.110 81 R CA 1.387 57.525 56.100 0.065 0.000 0.973 81 R CB 0.144 30.470 30.300 0.043 0.000 0.869 81 R HN 0.187 nan 8.270 nan 0.000 0.440 82 E N -0.148 120.111 120.200 0.098 0.000 2.318 82 E HA -0.057 4.296 4.350 0.005 0.000 0.193 82 E C 1.844 178.603 176.600 0.265 0.000 0.998 82 E CA 1.077 57.563 56.400 0.143 0.000 0.859 82 E CB 0.387 30.139 29.700 0.087 0.000 0.812 82 E HN 0.374 nan 8.360 nan 0.000 0.492 83 S N 0.060 115.921 115.700 0.268 0.000 2.395 83 S HA -0.066 4.407 4.470 0.005 0.000 0.225 83 S C 2.049 176.869 174.600 0.367 0.000 1.027 83 S CA 1.348 59.805 58.200 0.430 0.000 0.965 83 S CB -0.344 63.103 63.200 0.412 0.000 0.812 83 S HN 0.059 nan 8.310 nan 0.000 0.482 84 T N 2.208 116.897 114.554 0.225 0.000 2.708 84 T HA 0.003 4.356 4.350 0.005 0.000 0.266 84 T C 1.811 176.594 174.700 0.139 0.000 1.037 84 T CA 1.502 63.698 62.100 0.159 0.000 1.146 84 T CB -0.275 68.658 68.868 0.108 0.000 0.865 84 T HN 0.461 nan 8.240 nan 0.000 0.435 85 K N 0.231 120.708 120.400 0.129 0.000 2.026 85 K HA -0.016 4.307 4.320 0.005 0.000 0.208 85 K C 2.316 178.961 176.600 0.075 0.000 1.048 85 K CA 1.247 57.590 56.287 0.094 0.000 0.929 85 K CB -0.223 32.329 32.500 0.087 0.000 0.713 85 K HN 0.143 nan 8.250 nan 0.000 0.439 86 M N 0.891 120.535 119.600 0.074 0.000 2.099 86 M HA -0.088 4.395 4.480 0.005 0.000 0.262 86 M C 1.980 178.340 176.300 0.101 0.000 1.067 86 M CA 1.602 56.858 55.300 -0.073 0.000 1.124 86 M CB -0.396 31.866 32.600 -0.563 0.000 1.353 86 M HN 0.145 nan 8.290 nan 0.000 0.410 87 A N -0.364 122.627 122.820 0.285 0.000 1.865 87 A HA -0.236 4.086 4.320 0.005 0.000 0.217 87 A C 2.095 179.731 177.584 0.087 0.000 1.191 87 A CA 2.220 54.373 52.037 0.194 0.000 0.623 87 A CB -1.015 18.065 19.000 0.134 0.000 0.826 87 A HN 0.666 nan 8.150 nan 0.000 0.444 88 E N -0.612 119.636 120.200 0.080 0.000 2.204 88 E HA -0.028 4.325 4.350 0.005 0.000 0.194 88 E C 2.256 178.888 176.600 0.053 0.000 0.989 88 E CA 0.693 57.127 56.400 0.057 0.000 0.824 88 E CB -0.227 29.506 29.700 0.055 0.000 0.756 88 E HN 0.636 nan 8.360 nan 0.000 0.477 89 A N 1.146 123.990 122.820 0.040 0.000 1.898 89 A HA -0.156 4.167 4.320 0.005 0.000 0.216 89 A C 2.132 179.749 177.584 0.054 0.000 1.181 89 A CA 0.910 52.960 52.037 0.023 0.000 0.620 89 A CB -0.499 18.478 19.000 -0.039 0.000 0.819 89 A HN 0.124 nan 8.150 nan 0.000 0.442 90 I N -0.926 119.668 120.570 0.041 0.000 2.127 90 I HA -0.298 3.874 4.170 0.005 0.000 0.241 90 I C 2.743 178.942 176.117 0.137 0.000 1.075 90 I CA 1.851 63.204 61.300 0.088 0.000 1.334 90 I CB -0.357 37.675 38.000 0.053 0.000 1.040 90 I HN 0.364 nan 8.210 nan 0.000 0.405 91 R N 1.148 121.696 120.500 0.080 0.000 2.091 91 R HA -0.209 4.134 4.340 0.005 0.000 0.238 91 R C 1.964 178.316 176.300 0.087 0.000 1.136 91 R CA 2.285 58.423 56.100 0.064 0.000 0.959 91 R CB -0.313 30.009 30.300 0.035 0.000 0.856 91 R HN 0.496 nan 8.270 nan 0.000 0.437 92 N N -0.793 117.969 118.700 0.103 0.000 2.171 92 N HA -0.147 4.596 4.740 0.005 0.000 0.184 92 N C 1.535 177.140 175.510 0.159 0.000 1.021 92 N CA 0.944 54.057 53.050 0.105 0.000 0.854 92 N CB -0.174 38.368 38.487 0.091 0.000 0.994 92 N HN 0.092 nan 8.380 nan 0.000 0.426 93 F N 2.075 122.053 119.950 0.046 0.000 2.046 93 F HA -0.199 4.329 4.527 0.003 0.000 0.297 93 F C 2.096 178.020 175.800 0.207 0.000 1.123 93 F CA 1.153 59.212 58.000 0.098 0.000 1.199 93 F CB -0.663 38.382 39.000 0.075 0.000 0.972 93 F HN -0.232 nan 8.300 nan 0.000 0.474 94 V N 0.684 120.699 119.914 0.168 0.000 2.282 94 V HA -0.383 3.740 4.120 0.005 0.000 0.249 94 V C 2.196 178.338 176.094 0.080 0.000 1.057 94 V CA 2.344 64.687 62.300 0.072 0.000 1.032 94 V CB -1.122 30.740 31.823 0.065 0.000 0.645 94 V HN 0.455 nan 8.190 nan 0.000 0.447 95 N N -0.052 118.687 118.700 0.065 0.000 2.205 95 N HA -0.176 4.566 4.740 0.005 0.000 0.186 95 N C 1.705 177.229 175.510 0.024 0.000 1.015 95 N CA 1.904 54.981 53.050 0.045 0.000 0.862 95 N CB -0.233 38.277 38.487 0.038 0.000 0.986 95 N HN 0.546 nan 8.380 nan 0.000 0.429 96 T N -0.612 113.926 114.554 -0.026 0.000 2.720 96 T HA -0.118 4.235 4.350 0.005 0.000 0.268 96 T C 1.413 176.000 174.700 -0.188 0.000 1.037 96 T CA 1.333 63.351 62.100 -0.137 0.000 1.144 96 T CB -0.505 68.183 68.868 -0.299 0.000 0.864 96 T HN 0.220 nan 8.240 nan 0.000 0.444 97 F N 0.838 120.686 119.950 -0.169 0.000 2.206 97 F HA 0.136 4.666 4.527 0.004 0.000 0.298 97 F C 2.223 178.012 175.800 -0.018 0.000 1.090 97 F CA 0.517 58.438 58.000 -0.131 0.000 1.323 97 F CB -0.604 38.266 39.000 -0.216 0.000 1.028 97 F HN 0.091 nan 8.300 nan 0.000 0.492 98 I N -0.203 120.455 120.570 0.147 0.000 2.208 98 I HA -0.289 3.883 4.170 0.005 0.000 0.245 98 I C 2.130 178.294 176.117 0.078 0.000 1.097 98 I CA 1.225 62.581 61.300 0.093 0.000 1.363 98 I CB -0.459 37.576 38.000 0.058 0.000 1.051 98 I HN 0.198 nan 8.210 nan 0.000 0.413 99 Q N 0.007 119.848 119.800 0.068 0.000 2.398 99 Q HA 0.045 4.388 4.340 0.005 0.000 0.204 99 Q C 0.593 176.631 176.000 0.062 0.000 0.932 99 Q CA 0.155 55.987 55.803 0.048 0.000 0.916 99 Q CB -0.256 28.498 28.738 0.027 0.000 1.024 99 Q HN 0.333 nan 8.270 nan 0.000 0.504 100 F N 2.372 122.281 119.950 -0.069 0.000 2.578 100 F HA -0.058 4.471 4.527 0.003 0.000 0.381 100 F C 1.226 176.999 175.800 -0.045 0.000 1.069 100 F CA 0.625 58.575 58.000 -0.084 0.000 1.231 100 F CB 0.668 39.581 39.000 -0.145 0.000 1.086 100 F HN -0.194 nan 8.300 nan 0.000 0.564 101 K N 3.807 123.850 120.400 -0.596 0.000 2.323 101 K HA 0.069 4.392 4.320 0.005 0.000 0.197 101 K C 0.235 176.644 176.600 -0.318 0.000 1.043 101 K CA 0.471 56.549 56.287 -0.348 0.000 0.997 101 K CB 0.252 32.584 32.500 -0.281 0.000 0.807 101 K HN 0.511 nan 8.250 nan 0.000 0.497 102 K N 1.255 121.329 120.400 -0.544 0.000 2.087 102 K HA 0.245 4.568 4.320 0.005 0.000 0.255 102 K C -2.702 173.959 176.600 0.101 0.000 0.988 102 K CA -2.261 53.911 56.287 -0.191 0.000 0.915 102 K CB 0.732 33.125 32.500 -0.178 0.000 1.043 102 K HN -0.264 nan 8.250 nan 0.000 0.457 103 P HA 0.045 nan 4.420 nan 0.000 0.268 103 P C -0.768 176.634 177.300 0.170 0.000 1.204 103 P CA 0.364 63.529 63.100 0.108 0.000 0.768 103 P CB 0.353 32.074 31.700 0.035 0.000 0.842 104 I N 4.584 125.229 120.570 0.125 0.000 2.354 104 I HA 0.277 4.450 4.170 0.005 0.000 0.286 104 I C -0.072 176.026 176.117 -0.032 0.000 1.007 104 I CA -0.798 60.541 61.300 0.065 0.000 1.167 104 I CB 0.839 38.877 38.000 0.064 0.000 1.320 104 I HN 0.065 nan 8.210 nan 0.000 0.458 105 I N 7.291 127.812 120.570 -0.081 0.000 2.353 105 I HA 0.371 4.544 4.170 0.005 0.000 0.293 105 I C 0.176 176.228 176.117 -0.108 0.000 0.992 105 I CA -0.853 60.319 61.300 -0.214 0.000 1.268 105 I CB 1.395 39.222 38.000 -0.288 0.000 1.387 105 I HN 0.117 nan 8.210 nan 0.000 0.478 106 V N 4.765 124.601 119.914 -0.129 0.000 2.495 106 V HA 0.749 4.871 4.120 0.005 0.000 0.298 106 V C 0.293 176.421 176.094 0.058 0.000 1.031 106 V CA -0.823 61.480 62.300 0.005 0.000 0.871 106 V CB 1.588 33.395 31.823 -0.028 0.000 0.988 106 V HN 0.881 nan 8.190 nan 0.000 0.432 107 A N 4.485 127.424 122.820 0.198 0.000 2.273 107 A HA 0.793 5.116 4.320 0.005 0.000 0.315 107 A C -0.694 177.088 177.584 0.330 0.000 1.256 107 A CA -0.479 51.793 52.037 0.392 0.000 0.851 107 A CB 1.026 20.242 19.000 0.360 0.000 1.172 107 A HN 0.703 nan 8.150 nan 0.000 0.508 108 V N 3.287 123.327 119.914 0.211 0.000 2.357 108 V HA 0.299 4.422 4.120 0.005 0.000 0.284 108 V C 0.418 176.451 176.094 -0.101 0.000 1.018 108 V CA -0.386 61.830 62.300 -0.139 0.000 0.841 108 V CB 1.307 32.889 31.823 -0.401 0.000 0.991 108 V HN 0.938 nan 8.190 nan 0.000 0.437 109 N N 3.007 121.680 118.700 -0.044 0.000 2.177 109 N HA 0.386 5.129 4.740 0.005 0.000 0.218 109 N C 0.144 175.582 175.510 -0.120 0.000 1.182 109 N CA 0.723 53.689 53.050 -0.141 0.000 0.882 109 N CB 1.105 39.620 38.487 0.047 0.000 1.052 109 N HN 0.864 nan 8.380 nan 0.000 0.519 110 G N -0.697 108.008 108.800 -0.157 0.000 2.561 110 G HA2 0.335 4.298 3.960 0.005 0.000 0.310 110 G HA3 0.335 4.298 3.960 0.005 0.000 0.310 110 G C -3.085 171.525 174.900 -0.483 0.000 1.292 110 G CA -0.811 44.148 45.100 -0.235 0.000 0.811 110 G HN -0.131 nan 8.290 nan 0.000 0.482 111 P HA 0.388 nan 4.420 nan 0.000 0.264 111 P C -0.492 176.398 177.300 -0.683 0.000 1.183 111 P CA 0.415 62.781 63.100 -1.224 0.000 0.763 111 P CB 1.061 31.905 31.700 -1.427 0.000 0.807 112 A N 4.451 126.846 122.820 -0.709 0.000 2.311 112 A HA 0.689 5.012 4.320 0.005 0.000 0.306 112 A C -0.628 176.847 177.584 -0.181 0.000 1.189 112 A CA -0.561 51.323 52.037 -0.256 0.000 0.791 112 A CB 0.356 19.257 19.000 -0.164 0.000 1.172 112 A HN 0.441 nan 8.150 nan 0.000 0.481 113 I N 2.320 122.832 120.570 -0.097 0.000 2.545 113 I HA 0.609 4.782 4.170 0.005 0.000 0.292 113 I C 1.074 177.172 176.117 -0.031 0.000 1.040 113 I CA 0.131 61.394 61.300 -0.062 0.000 1.068 113 I CB 2.099 40.046 38.000 -0.088 0.000 1.251 113 I HN 1.075 nan 8.210 nan 0.000 0.424 114 G N 4.223 112.974 108.800 -0.082 0.000 2.596 114 G HA2 -0.360 3.603 3.960 0.005 0.000 0.304 114 G HA3 -0.360 3.603 3.960 0.005 0.000 0.304 114 G C 0.621 175.566 174.900 0.075 0.000 1.189 114 G CA 0.696 45.719 45.100 -0.128 0.000 0.986 114 G HN 0.599 nan 8.290 nan 0.000 0.548 115 L N 2.495 123.799 121.223 0.135 0.000 2.191 115 L HA 0.214 4.556 4.340 0.005 0.000 0.212 115 L C 3.013 179.957 176.870 0.122 0.000 1.103 115 L CA 3.081 58.005 54.840 0.140 0.000 0.769 115 L CB -1.098 41.023 42.059 0.102 0.000 0.908 115 L HN 0.979 nan 8.230 nan 0.000 0.438 116 G N -1.371 107.486 108.800 0.095 0.000 2.448 116 G HA2 -0.191 3.772 3.960 0.005 0.000 0.219 116 G HA3 -0.191 3.772 3.960 0.005 0.000 0.219 116 G C 1.497 176.541 174.900 0.240 0.000 1.127 116 G CA 0.744 45.940 45.100 0.159 0.000 0.766 116 G HN 0.593 nan 8.290 nan 0.000 0.552 117 A N 0.258 123.198 122.820 0.200 0.000 1.911 117 A HA 0.263 4.586 4.320 0.005 0.000 0.212 117 A C 2.613 180.371 177.584 0.291 0.000 1.189 117 A CA 1.630 53.837 52.037 0.283 0.000 0.639 117 A CB -0.354 18.849 19.000 0.337 0.000 0.839 117 A HN 0.228 nan 8.150 nan 0.000 0.449 118 S N -0.153 115.690 115.700 0.238 0.000 2.400 118 S HA -0.143 4.329 4.470 0.005 0.000 0.232 118 S C 1.719 176.373 174.600 0.089 0.000 1.025 118 S CA 1.481 59.784 58.200 0.172 0.000 0.993 118 S CB -0.342 62.909 63.200 0.085 0.000 0.808 118 S HN 0.462 nan 8.310 nan 0.000 0.478 119 I N 1.589 122.160 120.570 0.002 0.000 2.676 119 I HA -0.034 4.139 4.170 0.005 0.000 0.259 119 I C 1.682 177.681 176.117 -0.196 0.000 1.194 119 I CA 0.679 61.845 61.300 -0.224 0.000 1.473 119 I CB -0.278 37.464 38.000 -0.430 0.000 1.096 119 I HN 0.243 nan 8.210 nan 0.000 0.443 120 L N 0.832 122.034 121.223 -0.034 0.000 2.012 120 L HA -0.157 4.185 4.340 0.005 0.000 0.210 120 L C -0.344 176.496 176.870 -0.050 0.000 1.073 120 L CA 1.386 56.201 54.840 -0.042 0.000 0.748 120 L CB -2.113 39.940 42.059 -0.010 0.000 0.891 120 L HN 0.197 nan 8.230 nan 0.000 0.431 121 P HA -0.128 nan 4.420 nan 0.000 0.231 121 P C 1.436 178.733 177.300 -0.006 0.000 1.158 121 P CA 1.189 64.291 63.100 0.003 0.000 0.763 121 P CB 0.062 31.814 31.700 0.085 0.000 0.805 122 L N -3.050 118.156 121.223 -0.029 0.000 2.554 122 L HA 0.088 4.431 4.340 0.005 0.000 0.225 122 L C 1.189 178.089 176.870 0.050 0.000 1.104 122 L CA -0.003 54.838 54.840 0.003 0.000 0.866 122 L CB -0.380 41.664 42.059 -0.024 0.000 1.047 122 L HN -0.010 nan 8.230 nan 0.000 0.468 123 C N -0.321 118.983 119.300 0.006 0.000 2.590 123 C HA 0.142 4.604 4.460 0.005 0.000 0.354 123 C C 1.714 176.698 174.990 -0.009 0.000 1.622 123 C CA -0.608 58.435 59.018 0.041 0.000 2.050 123 C CB 1.107 28.850 27.740 0.005 0.000 1.960 123 C HN 0.393 nan 8.230 nan 0.000 0.550 124 D N -0.698 119.677 120.400 -0.041 0.000 2.652 124 D HA 0.144 4.787 4.640 0.005 0.000 0.261 124 D C -0.284 175.920 176.300 -0.160 0.000 1.024 124 D CA 1.211 55.167 54.000 -0.074 0.000 0.958 124 D CB 0.284 41.057 40.800 -0.044 0.000 1.113 124 D HN 0.249 nan 8.370 nan 0.000 0.471 125 V N 1.540 121.290 119.914 -0.273 0.000 2.769 125 V HA 0.424 4.547 4.120 0.005 0.000 0.312 125 V C -0.296 175.486 176.094 -0.519 0.000 1.061 125 V CA -0.744 61.278 62.300 -0.462 0.000 0.931 125 V CB 2.811 34.193 31.823 -0.736 0.000 1.010 125 V HN -0.146 nan 8.190 nan 0.000 0.433 126 V N 2.701 122.321 119.914 -0.491 0.000 2.482 126 V HA 0.477 4.600 4.120 0.005 0.000 0.295 126 V C -1.277 174.696 176.094 -0.201 0.000 1.026 126 V CA -0.567 61.545 62.300 -0.314 0.000 0.856 126 V CB 1.881 33.584 31.823 -0.201 0.000 1.001 126 V HN 0.804 nan 8.190 nan 0.000 0.424 127 W N 3.155 124.506 121.300 0.084 0.000 2.529 127 W HA 0.856 5.520 4.660 0.006 0.000 0.321 127 W C 0.098 176.830 176.519 0.355 0.000 1.047 127 W CA -0.928 56.536 57.345 0.198 0.000 1.216 127 W CB 2.116 31.788 29.460 0.353 0.000 1.357 127 W HN 0.631 nan 8.180 nan 0.000 0.489 128 A N 3.316 126.438 122.820 0.504 0.000 2.469 128 A HA 0.738 5.060 4.320 0.005 0.000 0.299 128 A C -0.466 177.117 177.584 -0.001 0.000 1.098 128 A CA -0.704 51.473 52.037 0.233 0.000 0.737 128 A CB 1.614 20.720 19.000 0.178 0.000 1.312 128 A HN 0.635 nan 8.150 nan 0.000 0.414 129 N N -0.900 117.520 118.700 -0.467 0.000 2.592 129 N HA 0.300 5.042 4.740 0.005 0.000 0.292 129 N C 0.450 175.848 175.510 -0.185 0.000 1.260 129 N CA -0.082 52.742 53.050 -0.377 0.000 0.910 129 N CB 0.451 38.551 38.487 -0.646 0.000 1.257 129 N HN 0.742 nan 8.380 nan 0.000 0.569 130 E N -0.492 119.634 120.200 -0.125 0.000 2.333 130 E HA -0.178 4.175 4.350 0.005 0.000 0.198 130 E C 0.556 177.153 176.600 -0.004 0.000 1.007 130 E CA 0.986 57.353 56.400 -0.054 0.000 0.845 130 E CB -0.248 29.430 29.700 -0.038 0.000 0.766 130 E HN 0.591 nan 8.360 nan 0.000 0.507 131 K N 0.666 121.042 120.400 -0.041 0.000 2.432 131 K HA 0.126 4.449 4.320 0.005 0.000 0.196 131 K C 0.656 177.244 176.600 -0.019 0.000 1.038 131 K CA 0.418 56.705 56.287 -0.000 0.000 0.986 131 K CB 0.228 32.709 32.500 -0.032 0.000 0.782 131 K HN 0.161 nan 8.250 nan 0.000 0.485 132 A N 2.249 125.014 122.820 -0.091 0.000 2.354 132 A HA 0.345 4.668 4.320 0.005 0.000 0.269 132 A C -0.438 177.095 177.584 -0.086 0.000 1.109 132 A CA -0.615 51.276 52.037 -0.245 0.000 0.800 132 A CB 0.193 19.050 19.000 -0.239 0.000 1.045 132 A HN 0.400 nan 8.150 nan 0.000 0.489 133 W N 0.277 121.299 121.300 -0.464 0.000 3.047 133 W HA 0.766 5.429 4.660 0.005 0.000 0.341 133 W C -2.505 173.620 176.519 -0.657 0.000 1.225 133 W CA -1.420 55.743 57.345 -0.303 0.000 1.150 133 W CB 0.863 30.271 29.460 -0.088 0.000 1.470 133 W HN 0.456 nan 8.180 nan 0.000 0.578 134 F N 1.412 121.576 119.950 0.356 0.000 2.581 134 F HA 0.476 5.006 4.527 0.004 0.000 0.311 134 F C -0.149 175.810 175.800 0.265 0.000 1.113 134 F CA -0.754 57.343 58.000 0.162 0.000 0.935 134 F CB 2.611 41.640 39.000 0.048 0.000 1.232 134 F HN 0.367 nan 8.300 nan 0.000 0.445 135 Q N 0.984 120.985 119.800 0.335 0.000 2.426 135 Q HA 0.496 4.839 4.340 0.005 0.000 0.278 135 Q C -1.554 174.518 176.000 0.119 0.000 1.007 135 Q CA -0.733 55.233 55.803 0.271 0.000 0.850 135 Q CB 2.676 31.634 28.738 0.366 0.000 1.427 135 Q HN 0.771 nan 8.270 nan 0.000 0.391 136 T N 0.175 114.743 114.554 0.024 0.000 3.327 136 T HA 0.422 4.775 4.350 0.005 0.000 0.373 136 T C -2.483 171.975 174.700 -0.403 0.000 1.589 136 T CA -1.414 60.481 62.100 -0.341 0.000 1.497 136 T CB 0.891 69.600 68.868 -0.265 0.000 1.032 136 T HN 0.397 nan 8.240 nan 0.000 0.640 137 P HA 0.150 nan 4.420 nan 0.000 0.228 137 P C 0.130 177.485 177.300 0.091 0.000 1.748 137 P CA -0.447 62.657 63.100 0.007 0.000 0.909 137 P CB -0.357 31.447 31.700 0.174 0.000 1.882 138 Y N 1.035 121.428 120.300 0.156 0.000 2.145 138 Y HA -0.196 4.358 4.550 0.006 0.000 0.286 138 Y C 2.803 178.807 175.900 0.174 0.000 1.145 138 Y CA 2.241 60.431 58.100 0.149 0.000 1.148 138 Y CB -1.896 36.611 38.460 0.078 0.000 0.981 138 Y HN 0.218 nan 8.280 nan 0.000 0.507 139 T N -4.541 110.183 114.554 0.282 0.000 2.904 139 T HA -0.135 4.218 4.350 0.005 0.000 0.267 139 T C 1.982 176.770 174.700 0.146 0.000 1.059 139 T CA 1.545 63.757 62.100 0.186 0.000 1.137 139 T CB -0.897 68.049 68.868 0.130 0.000 0.879 139 T HN 0.254 nan 8.240 nan 0.000 0.467 140 T N 0.902 115.545 114.554 0.149 0.000 2.746 140 T HA 0.052 4.405 4.350 0.005 0.000 0.267 140 T C 1.075 175.754 174.700 -0.036 0.000 1.039 140 T CA 1.056 63.187 62.100 0.053 0.000 1.142 140 T CB -0.596 68.304 68.868 0.053 0.000 0.866 140 T HN 0.487 nan 8.240 nan 0.000 0.444 141 F N 0.646 120.581 119.950 -0.025 0.000 2.802 141 F HA 0.242 4.773 4.527 0.005 0.000 0.300 141 F C 1.876 177.681 175.800 0.008 0.000 1.168 141 F CA 0.327 58.264 58.000 -0.106 0.000 1.433 141 F CB -0.152 38.678 39.000 -0.283 0.000 1.115 141 F HN 0.326 nan 8.300 nan 0.000 0.582 142 G N 1.071 109.988 108.800 0.194 0.000 2.160 142 G HA2 -0.306 3.657 3.960 0.005 0.000 0.251 142 G HA3 -0.306 3.657 3.960 0.005 0.000 0.251 142 G C 0.059 175.097 174.900 0.230 0.000 1.008 142 G CA 0.400 45.603 45.100 0.172 0.000 0.724 142 G HN 0.514 nan 8.290 nan 0.000 0.514 143 Q N -0.174 119.802 119.800 0.292 0.000 2.248 143 Q HA 0.782 5.125 4.340 0.005 0.000 0.263 143 Q C 0.433 176.480 176.000 0.078 0.000 1.007 143 Q CA -0.275 55.655 55.803 0.212 0.000 0.877 143 Q CB 1.598 30.554 28.738 0.362 0.000 1.315 143 Q HN 0.630 nan 8.270 nan 0.000 0.454 144 S N 0.514 116.152 115.700 -0.103 0.000 2.669 144 S HA 0.570 5.042 4.470 0.005 0.000 0.270 144 S C -2.365 171.927 174.600 -0.513 0.000 1.225 144 S CA -1.228 56.849 58.200 -0.203 0.000 0.991 144 S CB 0.378 63.457 63.200 -0.201 0.000 0.987 144 S HN 0.556 nan 8.310 nan 0.000 0.552 145 P HA 0.375 nan 4.420 nan 0.000 0.274 145 P C -0.900 175.943 177.300 -0.761 0.000 1.237 145 P CA -0.239 62.124 63.100 -1.228 0.000 0.793 145 P CB 0.365 31.707 31.700 -0.597 0.000 0.977 146 D N -1.658 118.338 120.400 -0.673 0.000 2.758 146 D HA 0.500 5.143 4.640 0.005 0.000 0.279 146 D C 0.511 176.723 176.300 -0.146 0.000 1.111 146 D CA -0.763 53.068 54.000 -0.282 0.000 1.109 146 D CB -0.308 40.393 40.800 -0.165 0.000 1.428 146 D HN 0.552 nan 8.370 nan 0.000 0.586 147 G N -1.523 107.238 108.800 -0.065 0.000 2.168 147 G HA2 -0.327 3.636 3.960 0.005 0.000 0.257 147 G HA3 -0.327 3.636 3.960 0.005 0.000 0.257 147 G C 0.928 175.791 174.900 -0.063 0.000 0.997 147 G CA 0.261 45.337 45.100 -0.040 0.000 0.708 147 G HN 1.407 nan 8.290 nan 0.000 0.520 148 C N -1.304 117.947 119.300 -0.082 0.000 4.400 148 C HA -0.285 4.177 4.460 0.005 0.000 0.275 148 C C 2.812 177.748 174.990 -0.090 0.000 1.391 148 C CA 1.779 60.756 59.018 -0.069 0.000 1.816 148 C CB -2.625 25.099 27.740 -0.027 0.000 1.404 148 C HN 2.039 nan 8.230 nan 0.000 0.754 149 S N 1.035 116.621 115.700 -0.190 0.000 2.419 149 S HA -0.221 4.252 4.470 0.005 0.000 0.235 149 S C 1.606 176.060 174.600 -0.244 0.000 1.019 149 S CA 2.233 60.204 58.200 -0.382 0.000 0.982 149 S CB -0.806 61.828 63.200 -0.945 0.000 0.789 149 S HN 1.091 nan 8.310 nan 0.000 0.490 150 T N 0.410 114.861 114.554 -0.172 0.000 2.881 150 T HA -0.063 4.289 4.350 0.005 0.000 0.270 150 T C 1.816 176.501 174.700 -0.026 0.000 1.068 150 T CA 1.271 63.315 62.100 -0.094 0.000 1.131 150 T CB -0.870 67.939 68.868 -0.099 0.000 0.871 150 T HN 0.710 nan 8.240 nan 0.000 0.479 151 V N -2.330 117.574 119.914 -0.016 0.000 2.788 151 V HA 0.283 4.406 4.120 0.005 0.000 0.241 151 V C 2.440 178.571 176.094 0.061 0.000 1.083 151 V CA 0.177 62.487 62.300 0.018 0.000 1.103 151 V CB -0.464 31.361 31.823 0.004 0.000 0.800 151 V HN 0.159 nan 8.190 nan 0.000 0.476 152 M N -0.239 119.412 119.600 0.086 0.000 2.200 152 M HA 0.100 4.582 4.480 0.005 0.000 0.265 152 M C 2.187 178.644 176.300 0.261 0.000 1.066 152 M CA 1.542 56.930 55.300 0.146 0.000 1.127 152 M CB -1.225 31.466 32.600 0.151 0.000 1.379 152 M HN 0.427 nan 8.290 nan 0.000 0.420 153 F N 0.609 120.559 119.950 -0.000 0.000 2.084 153 F HA -0.055 4.475 4.527 0.005 0.000 0.296 153 F C -0.307 175.490 175.800 -0.005 0.000 1.111 153 F CA 0.898 58.898 58.000 0.001 0.000 1.224 153 F CB -2.683 36.332 39.000 0.026 0.000 0.991 153 F HN 0.145 nan 8.300 nan 0.000 0.471 154 P HA -0.185 nan 4.420 nan 0.000 0.216 154 P C 1.384 178.713 177.300 0.049 0.000 1.150 154 P CA 1.987 65.142 63.100 0.091 0.000 0.843 154 P CB -0.099 31.643 31.700 0.071 0.000 0.787 155 K N -0.511 119.920 120.400 0.051 0.000 2.097 155 K HA -0.065 4.257 4.320 0.005 0.000 0.205 155 K C 2.051 178.649 176.600 -0.003 0.000 1.050 155 K CA 1.381 57.681 56.287 0.022 0.000 0.938 155 K CB -0.458 32.057 32.500 0.025 0.000 0.718 155 K HN 0.307 nan 8.250 nan 0.000 0.442 156 I N -1.949 118.611 120.570 -0.017 0.000 3.228 156 I HA 0.046 4.219 4.170 0.005 0.000 0.279 156 I C 1.852 177.912 176.117 -0.095 0.000 1.221 156 I CA 0.572 61.830 61.300 -0.070 0.000 1.458 156 I CB 0.073 38.006 38.000 -0.112 0.000 1.105 156 I HN 0.005 nan 8.210 nan 0.000 0.445 157 M N 0.246 119.796 119.600 -0.084 0.000 2.260 157 M HA 0.593 5.075 4.480 0.005 0.000 0.326 157 M C 0.663 176.938 176.300 -0.042 0.000 0.930 157 M CA 0.188 55.436 55.300 -0.088 0.000 1.051 157 M CB 0.981 33.497 32.600 -0.140 0.000 1.748 157 M HN 0.141 nan 8.290 nan 0.000 0.606 158 G N 0.697 109.488 108.800 -0.016 0.000 2.712 158 G HA2 -0.069 3.894 3.960 0.005 0.000 0.686 158 G HA3 -0.069 3.894 3.960 0.005 0.000 0.686 158 G C 0.411 175.322 174.900 0.019 0.000 1.321 158 G CA -0.467 44.633 45.100 0.000 0.000 0.813 158 G HN 0.538 nan 8.290 nan 0.000 0.599 159 G N 0.479 109.294 108.800 0.024 0.000 2.476 159 G HA2 0.146 4.109 3.960 0.005 0.000 0.218 159 G HA3 0.146 4.109 3.960 0.005 0.000 0.218 159 G C 2.204 177.126 174.900 0.037 0.000 1.164 159 G CA 3.143 48.264 45.100 0.035 0.000 0.768 159 G HN 2.139 nan 8.290 nan 0.000 0.560 160 A N 0.631 123.466 122.820 0.024 0.000 1.865 160 A HA -0.048 4.275 4.320 0.005 0.000 0.217 160 A C 2.742 180.344 177.584 0.029 0.000 1.191 160 A CA 2.538 54.589 52.037 0.023 0.000 0.623 160 A CB -0.752 18.256 19.000 0.012 0.000 0.826 160 A HN 0.353 nan 8.150 nan 0.000 0.444 161 S N -0.229 115.483 115.700 0.020 0.000 2.368 161 S HA 0.046 4.519 4.470 0.005 0.000 0.224 161 S C 2.320 176.952 174.600 0.054 0.000 1.029 161 S CA 1.051 59.261 58.200 0.016 0.000 0.988 161 S CB -0.505 62.682 63.200 -0.021 0.000 0.838 161 S HN 0.806 nan 8.310 nan 0.000 0.462 162 A N 2.524 125.392 122.820 0.081 0.000 1.865 162 A HA -0.207 4.116 4.320 0.005 0.000 0.217 162 A C 1.866 179.560 177.584 0.184 0.000 1.191 162 A CA 1.974 54.123 52.037 0.187 0.000 0.623 162 A CB -1.038 18.078 19.000 0.193 0.000 0.826 162 A HN 0.608 nan 8.150 nan 0.000 0.444 163 N N -0.688 118.081 118.700 0.115 0.000 2.166 163 N HA -0.173 4.569 4.740 0.005 0.000 0.186 163 N C 1.865 177.432 175.510 0.096 0.000 1.019 163 N CA 1.297 54.404 53.050 0.096 0.000 0.856 163 N CB -0.180 38.346 38.487 0.064 0.000 0.993 163 N HN 0.709 nan 8.380 nan 0.000 0.426 164 E N 0.349 120.599 120.200 0.083 0.000 2.085 164 E HA -0.213 4.139 4.350 0.005 0.000 0.194 164 E C 1.655 178.317 176.600 0.103 0.000 0.994 164 E CA 1.023 57.468 56.400 0.075 0.000 0.801 164 E CB 0.142 29.873 29.700 0.051 0.000 0.743 164 E HN 0.259 nan 8.360 nan 0.000 0.453 165 M N 0.268 119.954 119.600 0.143 0.000 2.067 165 M HA -0.164 4.319 4.480 0.005 0.000 0.260 165 M C 2.434 178.857 176.300 0.205 0.000 1.069 165 M CA 1.411 56.833 55.300 0.203 0.000 1.117 165 M CB -1.009 31.796 32.600 0.341 0.000 1.334 165 M HN 0.217 nan 8.290 nan 0.000 0.407 166 L N -0.969 120.385 121.223 0.219 0.000 2.131 166 L HA -0.117 4.226 4.340 0.005 0.000 0.206 166 L C 2.316 179.296 176.870 0.183 0.000 1.087 166 L CA 0.663 55.633 54.840 0.217 0.000 0.767 166 L CB -0.416 41.744 42.059 0.168 0.000 0.917 166 L HN 0.254 nan 8.230 nan 0.000 0.441 167 L N -1.943 119.359 121.223 0.131 0.000 2.253 167 L HA 0.043 4.386 4.340 0.005 0.000 0.205 167 L C 2.170 179.095 176.870 0.092 0.000 1.078 167 L CA 0.531 55.432 54.840 0.103 0.000 0.805 167 L CB -0.114 41.989 42.059 0.075 0.000 0.963 167 L HN 0.043 nan 8.230 nan 0.000 0.459 168 S N -0.633 115.118 115.700 0.086 0.000 2.524 168 S HA 0.201 4.674 4.470 0.005 0.000 0.215 168 S C 1.308 175.949 174.600 0.069 0.000 0.986 168 S CA 0.580 58.821 58.200 0.067 0.000 0.911 168 S CB 0.693 63.925 63.200 0.053 0.000 0.805 168 S HN 0.571 nan 8.310 nan 0.000 0.501 169 G N 2.683 111.533 108.800 0.085 0.000 2.198 169 G HA2 -0.318 3.645 3.960 0.005 0.000 0.260 169 G HA3 -0.318 3.645 3.960 0.005 0.000 0.260 169 G C 0.087 175.033 174.900 0.077 0.000 1.025 169 G CA 0.300 45.448 45.100 0.081 0.000 0.769 169 G HN 0.544 nan 8.290 nan 0.000 0.507 170 R N 0.312 120.858 120.500 0.076 0.000 2.585 170 R HA 0.327 4.670 4.340 0.005 0.000 0.275 170 R C 0.294 176.648 176.300 0.090 0.000 1.018 170 R CA 0.296 56.434 56.100 0.062 0.000 1.072 170 R CB 0.266 30.599 30.300 0.054 0.000 0.953 170 R HN 0.297 nan 8.270 nan 0.000 0.419 171 K N 4.978 125.412 120.400 0.056 0.000 2.183 171 K HA 0.292 4.615 4.320 0.005 0.000 0.274 171 K C -0.697 175.961 176.600 0.096 0.000 1.009 171 K CA -0.415 55.928 56.287 0.092 0.000 0.888 171 K CB 1.234 33.672 32.500 -0.103 0.000 1.078 171 K HN 0.438 nan 8.250 nan 0.000 0.459 172 L N 2.805 124.155 121.223 0.210 0.000 2.307 172 L HA 0.304 4.647 4.340 0.005 0.000 0.284 172 L C 0.864 177.894 176.870 0.267 0.000 1.023 172 L CA -0.913 54.031 54.840 0.173 0.000 0.810 172 L CB 1.595 43.736 42.059 0.136 0.000 1.231 172 L HN 0.762 nan 8.230 nan 0.000 0.423 173 T N -0.600 114.045 114.554 0.151 0.000 2.748 173 T HA 0.216 4.569 4.350 0.005 0.000 0.304 173 T C 1.328 176.159 174.700 0.220 0.000 1.041 173 T CA 0.049 62.253 62.100 0.174 0.000 1.033 173 T CB 1.243 70.149 68.868 0.063 0.000 0.995 173 T HN 0.659 nan 8.240 nan 0.000 0.536 174 A N 0.693 123.643 122.820 0.218 0.000 1.883 174 A HA -0.126 4.197 4.320 0.005 0.000 0.217 174 A C 2.530 180.116 177.584 0.002 0.000 1.186 174 A CA 1.408 53.560 52.037 0.191 0.000 0.624 174 A CB -0.987 18.085 19.000 0.120 0.000 0.822 174 A HN 0.838 nan 8.150 nan 0.000 0.444 175 Q N -0.164 119.616 119.800 -0.033 0.000 2.061 175 Q HA -0.216 4.127 4.340 0.005 0.000 0.204 175 Q C 1.929 177.883 176.000 -0.078 0.000 0.984 175 Q CA 1.973 57.728 55.803 -0.079 0.000 0.846 175 Q CB -0.473 28.218 28.738 -0.077 0.000 0.902 175 Q HN 0.843 nan 8.270 nan 0.000 0.421 176 E N 0.651 120.822 120.200 -0.048 0.000 2.077 176 E HA -0.131 4.222 4.350 0.005 0.000 0.193 176 E C 1.951 178.483 176.600 -0.113 0.000 0.989 176 E CA 0.959 57.324 56.400 -0.059 0.000 0.800 176 E CB -0.165 29.520 29.700 -0.024 0.000 0.746 176 E HN 0.340 nan 8.360 nan 0.000 0.452 177 A N 0.871 123.602 122.820 -0.148 0.000 1.978 177 A HA -0.226 4.097 4.320 0.005 0.000 0.220 177 A C 2.360 179.741 177.584 -0.338 0.000 1.170 177 A CA 1.342 53.169 52.037 -0.350 0.000 0.636 177 A CB -1.023 17.535 19.000 -0.737 0.000 0.810 177 A HN 0.479 nan 8.150 nan 0.000 0.448 178 C N -0.770 118.384 119.300 -0.244 0.000 2.453 178 C HA 0.100 4.562 4.460 0.005 0.000 0.277 178 C C 2.933 177.825 174.990 -0.163 0.000 1.262 178 C CA 1.105 60.002 59.018 -0.203 0.000 1.718 178 C CB -1.499 26.140 27.740 -0.168 0.000 2.031 178 C HN 0.603 nan 8.230 nan 0.000 0.480 179 G N -0.321 108.398 108.800 -0.136 0.000 2.448 179 G HA2 -0.156 3.807 3.960 0.005 0.000 0.219 179 G HA3 -0.156 3.807 3.960 0.005 0.000 0.219 179 G C 1.640 176.468 174.900 -0.120 0.000 1.127 179 G CA 0.452 45.486 45.100 -0.109 0.000 0.766 179 G HN 0.693 nan 8.290 nan 0.000 0.552 180 K N -0.010 120.296 120.400 -0.156 0.000 2.446 180 K HA 0.293 4.616 4.320 0.005 0.000 0.203 180 K C 1.454 177.922 176.600 -0.219 0.000 1.027 180 K CA 0.288 56.470 56.287 -0.174 0.000 1.166 180 K CB 0.436 32.825 32.500 -0.185 0.000 0.869 180 K HN 0.263 nan 8.250 nan 0.000 0.504 181 G N 1.414 110.092 108.800 -0.204 0.000 2.162 181 G HA2 -0.276 3.687 3.960 0.005 0.000 0.260 181 G HA3 -0.276 3.687 3.960 0.005 0.000 0.260 181 G C 0.609 175.358 174.900 -0.251 0.000 0.976 181 G CA 0.297 45.279 45.100 -0.196 0.000 0.655 181 G HN 0.332 nan 8.290 nan 0.000 0.533 182 L N -0.160 120.853 121.223 -0.349 0.000 2.209 182 L HA 0.514 4.857 4.340 0.005 0.000 0.207 182 L C 1.183 177.808 176.870 -0.408 0.000 1.094 182 L CA 1.063 55.647 54.840 -0.426 0.000 0.790 182 L CB 0.433 42.132 42.059 -0.600 0.000 0.932 182 L HN 0.151 nan 8.230 nan 0.000 0.447 183 V N -0.802 118.879 119.914 -0.388 0.000 2.555 183 V HA 0.270 4.392 4.120 0.005 0.000 0.302 183 V C 1.129 177.110 176.094 -0.187 0.000 1.038 183 V CA -0.164 61.958 62.300 -0.297 0.000 0.887 183 V CB 1.683 33.311 31.823 -0.325 0.000 0.991 183 V HN 0.158 nan 8.190 nan 0.000 0.434 184 S N 2.630 118.252 115.700 -0.131 0.000 2.355 184 S HA -0.052 4.420 4.470 0.005 0.000 0.222 184 S C 0.547 175.144 174.600 -0.005 0.000 1.031 184 S CA 1.039 59.204 58.200 -0.059 0.000 0.993 184 S CB -0.022 63.135 63.200 -0.073 0.000 0.859 184 S HN 0.775 nan 8.310 nan 0.000 0.453 185 Q N -0.209 119.609 119.800 0.029 0.000 2.386 185 Q HA 0.450 4.793 4.340 0.005 0.000 0.274 185 Q C -2.216 173.559 176.000 -0.375 0.000 1.011 185 Q CA -0.370 55.316 55.803 -0.194 0.000 0.867 185 Q CB 1.867 30.417 28.738 -0.313 0.000 1.409 185 Q HN 0.088 nan 8.270 nan 0.000 0.395 186 V N 3.809 123.446 119.914 -0.461 0.000 2.427 186 V HA 0.580 4.703 4.120 0.005 0.000 0.286 186 V C -0.811 174.957 176.094 -0.543 0.000 1.034 186 V CA -0.263 61.807 62.300 -0.384 0.000 0.893 186 V CB 0.875 32.540 31.823 -0.264 0.000 0.982 186 V HN 0.569 nan 8.190 nan 0.000 0.452 187 F N 1.451 121.394 119.950 -0.011 0.000 2.556 187 F HA 0.569 5.098 4.527 0.004 0.000 0.327 187 F C -0.098 175.659 175.800 -0.072 0.000 1.059 187 F CA -1.326 56.676 58.000 0.004 0.000 0.953 187 F CB 1.147 40.293 39.000 0.244 0.000 1.227 187 F HN 0.410 nan 8.300 nan 0.000 0.478 188 W N 3.071 124.554 121.300 0.306 0.000 2.210 188 W HA 0.230 4.893 4.660 0.005 0.000 0.330 188 W C -1.532 175.102 176.519 0.191 0.000 1.334 188 W CA -0.922 56.529 57.345 0.176 0.000 1.227 188 W CB -0.094 29.442 29.460 0.125 0.000 1.178 188 W HN 0.337 nan 8.180 nan 0.000 0.560 189 P HA -0.171 nan 4.420 nan 0.000 0.219 189 P C 1.734 179.186 177.300 0.253 0.000 1.146 189 P CA 2.118 65.353 63.100 0.226 0.000 0.808 189 P CB 0.089 31.877 31.700 0.145 0.000 0.779 190 G N -0.293 108.657 108.800 0.250 0.000 2.446 190 G HA2 -0.221 3.742 3.960 0.005 0.000 0.217 190 G HA3 -0.221 3.742 3.960 0.005 0.000 0.217 190 G C 1.177 176.171 174.900 0.157 0.000 1.168 190 G CA 1.726 46.925 45.100 0.165 0.000 0.771 190 G HN 0.393 nan 8.290 nan 0.000 0.551 191 T N -2.418 112.252 114.554 0.194 0.000 3.129 191 T HA 0.266 4.618 4.350 0.005 0.000 0.267 191 T C 1.553 176.302 174.700 0.081 0.000 1.018 191 T CA -0.272 61.893 62.100 0.108 0.000 0.903 191 T CB 0.023 68.934 68.868 0.071 0.000 1.067 191 T HN 0.091 nan 8.240 nan 0.000 0.549 192 F N 3.297 123.270 119.950 0.038 0.000 2.065 192 F HA -0.164 4.366 4.527 0.004 0.000 0.298 192 F C 2.227 177.982 175.800 -0.075 0.000 1.112 192 F CA 1.847 59.853 58.000 0.010 0.000 1.212 192 F CB -0.892 38.181 39.000 0.121 0.000 0.975 192 F HN 0.141 nan 8.300 nan 0.000 0.476 193 T N -0.030 114.492 114.554 -0.052 0.000 2.684 193 T HA -0.302 4.051 4.350 0.005 0.000 0.267 193 T C 1.883 176.452 174.700 -0.219 0.000 1.036 193 T CA 1.761 63.771 62.100 -0.150 0.000 1.148 193 T CB -0.464 68.424 68.868 0.033 0.000 0.863 193 T HN 0.422 nan 8.240 nan 0.000 0.436 194 Q N 0.398 120.102 119.800 -0.159 0.000 2.077 194 Q HA -0.189 4.154 4.340 0.005 0.000 0.206 194 Q C 2.326 178.137 176.000 -0.316 0.000 0.989 194 Q CA 1.537 57.233 55.803 -0.179 0.000 0.853 194 Q CB 0.006 28.673 28.738 -0.118 0.000 0.907 194 Q HN 0.418 nan 8.270 nan 0.000 0.418 195 E N -0.421 119.494 120.200 -0.475 0.000 2.077 195 E HA -0.159 4.194 4.350 0.005 0.000 0.193 195 E C 2.152 178.218 176.600 -0.889 0.000 0.989 195 E CA 1.238 57.167 56.400 -0.786 0.000 0.800 195 E CB -0.267 28.646 29.700 -1.311 0.000 0.746 195 E HN 0.267 nan 8.360 nan 0.000 0.452 196 V N 1.419 120.831 119.914 -0.836 0.000 2.343 196 V HA -0.252 3.871 4.120 0.005 0.000 0.247 196 V C 2.362 178.227 176.094 -0.382 0.000 1.051 196 V CA 1.460 63.383 62.300 -0.629 0.000 1.036 196 V CB -0.367 31.157 31.823 -0.498 0.000 0.654 196 V HN 0.248 nan 8.190 nan 0.000 0.451 197 M N -0.927 118.487 119.600 -0.311 0.000 2.200 197 M HA -0.054 4.429 4.480 0.005 0.000 0.265 197 M C 2.327 178.519 176.300 -0.181 0.000 1.066 197 M CA 1.304 56.486 55.300 -0.197 0.000 1.127 197 M CB -1.269 31.267 32.600 -0.107 0.000 1.379 197 M HN 0.308 nan 8.290 nan 0.000 0.420 198 V N 0.619 120.405 119.914 -0.214 0.000 2.343 198 V HA -0.284 3.839 4.120 0.005 0.000 0.247 198 V C 2.457 178.449 176.094 -0.171 0.000 1.051 198 V CA 1.901 64.096 62.300 -0.175 0.000 1.036 198 V CB -0.266 31.446 31.823 -0.185 0.000 0.654 198 V HN 0.436 nan 8.190 nan 0.000 0.451 199 R N -0.688 119.662 120.500 -0.250 0.000 2.090 199 R HA 0.003 4.346 4.340 0.005 0.000 0.228 199 R C 2.190 178.471 176.300 -0.032 0.000 1.110 199 R CA 1.459 57.459 56.100 -0.167 0.000 0.973 199 R CB -0.265 29.797 30.300 -0.397 0.000 0.869 199 R HN 0.393 nan 8.270 nan 0.000 0.440 200 I N 1.232 121.750 120.570 -0.088 0.000 2.226 200 I HA -0.240 3.933 4.170 0.005 0.000 0.245 200 I C 1.837 177.838 176.117 -0.194 0.000 1.100 200 I CA 1.523 62.705 61.300 -0.197 0.000 1.374 200 I CB -0.592 37.128 38.000 -0.466 0.000 1.057 200 I HN 0.008 nan 8.210 nan 0.000 0.413 201 K N 1.055 121.378 120.400 -0.128 0.000 2.057 201 K HA -0.166 4.157 4.320 0.005 0.000 0.207 201 K C 2.004 178.595 176.600 -0.016 0.000 1.049 201 K CA 1.180 57.445 56.287 -0.037 0.000 0.931 201 K CB -0.267 32.227 32.500 -0.011 0.000 0.714 201 K HN 0.353 nan 8.250 nan 0.000 0.440 202 E N -0.021 120.163 120.200 -0.025 0.000 2.051 202 E HA -0.148 4.204 4.350 0.005 0.000 0.192 202 E C 1.937 178.543 176.600 0.011 0.000 0.991 202 E CA 1.062 57.460 56.400 -0.004 0.000 0.799 202 E CB -0.120 29.577 29.700 -0.006 0.000 0.748 202 E HN 0.147 nan 8.360 nan 0.000 0.449 203 L N 0.441 121.672 121.223 0.013 0.000 2.083 203 L HA -0.164 4.179 4.340 0.005 0.000 0.209 203 L C 2.446 179.328 176.870 0.019 0.000 1.083 203 L CA 1.051 55.903 54.840 0.020 0.000 0.752 203 L CB -0.310 41.761 42.059 0.021 0.000 0.899 203 L HN 0.141 nan 8.230 nan 0.000 0.433 204 A N -0.554 122.275 122.820 0.014 0.000 2.119 204 A HA -0.140 4.183 4.320 0.005 0.000 0.217 204 A C 2.407 180.028 177.584 0.061 0.000 1.153 204 A CA 1.437 53.511 52.037 0.063 0.000 0.692 204 A CB -0.492 18.585 19.000 0.129 0.000 0.799 204 A HN 0.504 nan 8.150 nan 0.000 0.458 205 S N -1.593 114.132 115.700 0.042 0.000 2.527 205 S HA 0.032 4.505 4.470 0.005 0.000 0.222 205 S C 0.777 175.393 174.600 0.028 0.000 0.985 205 S CA 0.158 58.379 58.200 0.035 0.000 0.921 205 S CB -1.106 62.109 63.200 0.026 0.000 0.772 205 S HN 0.453 nan 8.310 nan 0.000 0.529 206 C N 3.092 122.408 119.300 0.027 0.000 2.580 206 C HA 0.347 4.810 4.460 0.005 0.000 0.371 206 C C 0.975 175.977 174.990 0.021 0.000 1.308 206 C CA -0.891 58.140 59.018 0.022 0.000 2.428 206 C CB -0.300 27.453 27.740 0.021 0.000 2.529 206 C HN 0.610 nan 8.230 nan 0.000 0.657 207 N N 2.733 121.442 118.700 0.016 0.000 2.440 207 N HA 0.023 4.766 4.740 0.005 0.000 0.265 207 N C -1.136 174.381 175.510 0.012 0.000 1.239 207 N CA -0.966 52.092 53.050 0.013 0.000 0.909 207 N CB 1.072 39.564 38.487 0.008 0.000 1.066 207 N HN 0.418 nan 8.380 nan 0.000 0.474 208 P HA -0.128 nan 4.420 nan 0.000 0.218 208 P C 1.422 178.720 177.300 -0.002 0.000 1.149 208 P CA 0.789 63.895 63.100 0.010 0.000 0.817 208 P CB 0.391 32.099 31.700 0.013 0.000 0.785 209 V N 0.176 120.088 119.914 -0.004 0.000 2.358 209 V HA -0.169 3.954 4.120 0.005 0.000 0.246 209 V C 2.828 178.917 176.094 -0.009 0.000 1.047 209 V CA 1.526 63.820 62.300 -0.010 0.000 1.035 209 V CB -1.074 30.744 31.823 -0.008 0.000 0.658 209 V HN -0.055 nan 8.190 nan 0.000 0.452 210 V N -0.291 119.621 119.914 -0.003 0.000 2.343 210 V HA -0.243 3.880 4.120 0.005 0.000 0.247 210 V C 2.310 178.402 176.094 -0.003 0.000 1.051 210 V CA 1.767 64.066 62.300 -0.002 0.000 1.036 210 V CB -0.501 31.323 31.823 0.002 0.000 0.654 210 V HN 0.433 nan 8.190 nan 0.000 0.451 211 L N -0.297 120.925 121.223 -0.001 0.000 2.012 211 L HA -0.238 4.104 4.340 0.005 0.000 0.210 211 L C 2.614 179.478 176.870 -0.011 0.000 1.073 211 L CA 2.181 57.020 54.840 -0.001 0.000 0.748 211 L CB -0.493 41.569 42.059 0.005 0.000 0.891 211 L HN 0.410 nan 8.230 nan 0.000 0.431 212 E N -0.323 119.865 120.200 -0.020 0.000 2.072 212 E HA -0.194 4.159 4.350 0.005 0.000 0.190 212 E C 2.097 178.679 176.600 -0.030 0.000 0.982 212 E CA 0.752 57.131 56.400 -0.036 0.000 0.803 212 E CB 0.226 29.896 29.700 -0.050 0.000 0.755 212 E HN 0.362 nan 8.360 nan 0.000 0.453 213 E N 0.276 120.463 120.200 -0.022 0.000 2.085 213 E HA -0.162 4.191 4.350 0.005 0.000 0.194 213 E C 2.249 178.841 176.600 -0.014 0.000 0.994 213 E CA 1.107 57.497 56.400 -0.018 0.000 0.801 213 E CB -0.191 29.501 29.700 -0.013 0.000 0.743 213 E HN 0.144 nan 8.360 nan 0.000 0.453 214 S N 1.039 116.733 115.700 -0.011 0.000 2.368 214 S HA -0.164 4.309 4.470 0.005 0.000 0.225 214 S C 1.952 176.547 174.600 -0.009 0.000 1.030 214 S CA 1.441 59.637 58.200 -0.008 0.000 0.999 214 S CB -0.124 63.074 63.200 -0.004 0.000 0.844 214 S HN 0.224 nan 8.310 nan 0.000 0.459 215 K N 1.554 121.948 120.400 -0.011 0.000 2.026 215 K HA -0.054 4.269 4.320 0.005 0.000 0.208 215 K C 2.227 178.821 176.600 -0.010 0.000 1.048 215 K CA 1.196 57.477 56.287 -0.009 0.000 0.929 215 K CB -0.421 32.074 32.500 -0.008 0.000 0.713 215 K HN 0.261 nan 8.250 nan 0.000 0.439 216 A N 1.388 124.197 122.820 -0.018 0.000 1.883 216 A HA -0.174 4.149 4.320 0.005 0.000 0.217 216 A C 2.153 179.730 177.584 -0.012 0.000 1.186 216 A CA 1.742 53.769 52.037 -0.018 0.000 0.624 216 A CB -0.844 18.141 19.000 -0.024 0.000 0.822 216 A HN 0.356 nan 8.150 nan 0.000 0.444 217 L N -0.584 120.633 121.223 -0.010 0.000 2.079 217 L HA -0.190 4.152 4.340 0.005 0.000 0.210 217 L C 2.472 179.338 176.870 -0.006 0.000 1.081 217 L CA 1.166 56.002 54.840 -0.008 0.000 0.752 217 L CB -0.550 41.505 42.059 -0.007 0.000 0.896 217 L HN 0.260 nan 8.230 nan 0.000 0.433 218 V N -0.382 119.529 119.914 -0.006 0.000 2.453 218 V HA -0.201 3.922 4.120 0.005 0.000 0.247 218 V C 2.515 178.608 176.094 -0.002 0.000 1.048 218 V CA 1.674 63.971 62.300 -0.005 0.000 1.049 218 V CB -0.470 31.349 31.823 -0.006 0.000 0.672 218 V HN 0.396 nan 8.190 nan 0.000 0.457 219 R N 0.569 121.069 120.500 -0.000 0.000 2.280 219 R HA -0.019 4.324 4.340 0.005 0.000 0.195 219 R C 2.109 178.411 176.300 0.003 0.000 0.935 219 R CA 1.320 57.423 56.100 0.005 0.000 1.033 219 R CB -1.046 29.261 30.300 0.011 0.000 0.964 219 R HN 0.713 nan 8.270 nan 0.000 0.489 220 C N 0.409 119.708 119.300 -0.001 0.000 2.457 220 C HA 0.056 4.518 4.460 0.005 0.000 0.278 220 C C 2.077 177.066 174.990 -0.001 0.000 1.309 220 C CA 0.489 59.506 59.018 -0.002 0.000 1.735 220 C CB -1.177 26.560 27.740 -0.005 0.000 1.992 220 C HN 0.611 nan 8.230 nan 0.000 0.493 221 N N 0.836 119.536 118.700 -0.001 0.000 2.519 221 N HA -0.109 4.633 4.740 0.005 0.000 0.186 221 N C 1.286 176.796 175.510 0.001 0.000 1.062 221 N CA 1.401 54.450 53.050 -0.001 0.000 0.910 221 N CB -0.488 37.998 38.487 -0.001 0.000 0.958 221 N HN 0.439 nan 8.380 nan 0.000 0.445 222 M N -0.674 118.928 119.600 0.003 0.000 2.304 222 M HA 0.217 4.700 4.480 0.005 0.000 0.281 222 M C 1.622 177.926 176.300 0.007 0.000 1.014 222 M CA 0.128 55.432 55.300 0.005 0.000 1.054 222 M CB 0.003 32.608 32.600 0.008 0.000 1.551 222 M HN 0.114 nan 8.290 nan 0.000 0.548 223 K N 0.744 121.148 120.400 0.007 0.000 2.063 223 K HA -0.151 4.172 4.320 0.005 0.000 0.208 223 K C 1.978 178.583 176.600 0.007 0.000 1.048 223 K CA 1.588 57.881 56.287 0.009 0.000 0.928 223 K CB 0.023 32.527 32.500 0.007 0.000 0.713 223 K HN 0.226 nan 8.250 nan 0.000 0.442 224 M N 0.608 120.211 119.600 0.004 0.000 2.156 224 M HA -0.141 4.342 4.480 0.005 0.000 0.264 224 M C 1.511 177.812 176.300 0.001 0.000 1.067 224 M CA 1.635 56.936 55.300 0.002 0.000 1.131 224 M CB 0.081 32.681 32.600 0.000 0.000 1.368 224 M HN 0.107 nan 8.290 nan 0.000 0.416 225 E N 0.345 120.546 120.200 0.001 0.000 2.118 225 E HA -0.212 4.141 4.350 0.005 0.000 0.195 225 E C 1.992 178.591 176.600 -0.001 0.000 0.992 225 E CA 1.595 57.994 56.400 -0.001 0.000 0.804 225 E CB -0.310 29.391 29.700 0.001 0.000 0.741 225 E HN 0.564 nan 8.360 nan 0.000 0.458 226 L N 0.646 121.870 121.223 0.003 0.000 2.072 226 L HA -0.158 4.185 4.340 0.005 0.000 0.205 226 L C 2.319 179.189 176.870 0.001 0.000 1.079 226 L CA 1.082 55.924 54.840 0.004 0.000 0.752 226 L CB -0.278 41.789 42.059 0.013 0.000 0.906 226 L HN 0.095 nan 8.230 nan 0.000 0.436 227 E N -0.105 120.097 120.200 0.004 0.000 2.051 227 E HA -0.277 4.076 4.350 0.005 0.000 0.192 227 E C 2.246 178.844 176.600 -0.004 0.000 0.991 227 E CA 1.316 57.718 56.400 0.003 0.000 0.799 227 E CB -0.087 29.616 29.700 0.005 0.000 0.748 227 E HN 0.508 nan 8.360 nan 0.000 0.449 228 Q N 0.129 119.925 119.800 -0.006 0.000 2.124 228 Q HA -0.157 4.185 4.340 0.005 0.000 0.202 228 Q C 2.196 178.184 176.000 -0.020 0.000 0.977 228 Q CA 1.354 57.150 55.803 -0.012 0.000 0.850 228 Q CB -0.158 28.574 28.738 -0.010 0.000 0.901 228 Q HN 0.250 nan 8.270 nan 0.000 0.429 229 A N 1.342 124.149 122.820 -0.021 0.000 1.877 229 A HA -0.252 4.071 4.320 0.005 0.000 0.216 229 A C 1.878 179.435 177.584 -0.045 0.000 1.186 229 A CA 1.741 53.757 52.037 -0.034 0.000 0.620 229 A CB -0.749 18.232 19.000 -0.032 0.000 0.822 229 A HN 0.358 nan 8.150 nan 0.000 0.443 230 N N -0.020 118.660 118.700 -0.033 0.000 2.069 230 N HA -0.182 4.561 4.740 0.005 0.000 0.191 230 N C 1.632 177.120 175.510 -0.037 0.000 1.031 230 N CA 1.907 54.937 53.050 -0.033 0.000 0.852 230 N CB -0.240 38.241 38.487 -0.009 0.000 1.018 230 N HN 0.441 nan 8.380 nan 0.000 0.423 231 E N 0.628 120.812 120.200 -0.027 0.000 2.038 231 E HA -0.164 4.189 4.350 0.005 0.000 0.195 231 E C 2.183 178.757 176.600 -0.043 0.000 1.000 231 E CA 0.934 57.317 56.400 -0.028 0.000 0.803 231 E CB -0.368 29.321 29.700 -0.017 0.000 0.750 231 E HN 0.472 nan 8.360 nan 0.000 0.448 232 R N 0.716 121.187 120.500 -0.047 0.000 2.096 232 R HA -0.162 4.181 4.340 0.005 0.000 0.240 232 R C 2.404 178.652 176.300 -0.088 0.000 1.139 232 R CA 1.600 57.664 56.100 -0.059 0.000 0.952 232 R CB -0.300 29.968 30.300 -0.053 0.000 0.854 232 R HN 0.313 nan 8.270 nan 0.000 0.436 233 E N -0.161 119.976 120.200 -0.105 0.000 2.085 233 E HA -0.212 4.141 4.350 0.005 0.000 0.194 233 E C 2.096 178.590 176.600 -0.177 0.000 0.994 233 E CA 1.424 57.731 56.400 -0.154 0.000 0.801 233 E CB -0.125 29.475 29.700 -0.168 0.000 0.743 233 E HN 0.361 nan 8.360 nan 0.000 0.453 234 C N 1.092 120.312 119.300 -0.133 0.000 2.446 234 C HA -0.013 4.450 4.460 0.005 0.000 0.279 234 C C 2.374 177.291 174.990 -0.122 0.000 1.366 234 C CA 0.122 59.060 59.018 -0.133 0.000 1.763 234 C CB -0.541 27.158 27.740 -0.068 0.000 1.929 234 C HN 0.383 nan 8.230 nan 0.000 0.509 235 E N 0.686 120.831 120.200 -0.093 0.000 2.106 235 E HA -0.114 4.239 4.350 0.005 0.000 0.192 235 E C 2.281 178.821 176.600 -0.100 0.000 0.984 235 E CA 0.978 57.334 56.400 -0.074 0.000 0.806 235 E CB -0.432 29.238 29.700 -0.051 0.000 0.750 235 E HN 0.465 nan 8.360 nan 0.000 0.458 236 V N 1.302 121.136 119.914 -0.133 0.000 2.548 236 V HA -0.172 3.951 4.120 0.005 0.000 0.249 236 V C 2.423 178.377 176.094 -0.235 0.000 1.055 236 V CA 0.957 63.167 62.300 -0.150 0.000 1.065 236 V CB -0.384 31.354 31.823 -0.142 0.000 0.681 236 V HN 0.186 nan 8.190 nan 0.000 0.462 237 L N -0.609 120.402 121.223 -0.353 0.000 2.056 237 L HA -0.164 4.179 4.340 0.005 0.000 0.207 237 L C 2.576 179.173 176.870 -0.454 0.000 1.078 237 L CA 1.580 56.019 54.840 -0.668 0.000 0.749 237 L CB -0.551 40.932 42.059 -0.961 0.000 0.901 237 L HN 0.253 nan 8.230 nan 0.000 0.433 238 K N 0.255 120.547 120.400 -0.180 0.000 2.009 238 K HA -0.259 4.064 4.320 0.005 0.000 0.210 238 K C 2.204 178.823 176.600 0.032 0.000 1.049 238 K CA 1.582 57.876 56.287 0.011 0.000 0.929 238 K CB -0.150 32.362 32.500 0.021 0.000 0.714 238 K HN 0.128 nan 8.250 nan 0.000 0.440 239 K N 1.069 121.456 120.400 -0.022 0.000 2.044 239 K HA -0.205 4.118 4.320 0.005 0.000 0.210 239 K C 1.996 178.610 176.600 0.022 0.000 1.049 239 K CA 1.690 57.975 56.287 -0.002 0.000 0.927 239 K CB -0.129 32.355 32.500 -0.028 0.000 0.713 239 K HN 0.116 nan 8.250 nan 0.000 0.443 240 I N -0.605 119.951 120.570 -0.022 0.000 2.235 240 I HA -0.218 3.955 4.170 0.005 0.000 0.241 240 I C 2.023 178.272 176.117 0.220 0.000 1.085 240 I CA 0.701 62.022 61.300 0.034 0.000 1.378 240 I CB -0.262 37.699 38.000 -0.065 0.000 1.076 240 I HN 0.281 nan 8.210 nan 0.000 0.415 241 W N 1.004 122.382 121.300 0.130 0.000 2.519 241 W HA 0.092 4.754 4.660 0.003 0.000 0.266 241 W C 2.400 178.985 176.519 0.109 0.000 1.253 241 W CA 0.840 58.285 57.345 0.166 0.000 1.274 241 W CB -1.552 28.082 29.460 0.289 0.000 1.114 241 W HN 0.131 nan 8.180 nan 0.000 0.596 242 G N 0.311 109.294 108.800 0.305 0.000 2.394 242 G HA2 -0.149 3.814 3.960 0.005 0.000 0.215 242 G HA3 -0.149 3.814 3.960 0.005 0.000 0.215 242 G C 0.990 175.969 174.900 0.131 0.000 1.165 242 G CA 0.854 46.067 45.100 0.189 0.000 0.784 242 G HN 0.204 nan 8.290 nan 0.000 0.535 243 S N 0.083 115.857 115.700 0.123 0.000 2.589 243 S HA 0.543 5.015 4.470 0.005 0.000 0.265 243 S C 1.638 176.286 174.600 0.080 0.000 1.342 243 S CA 0.262 58.514 58.200 0.086 0.000 1.005 243 S CB 1.605 64.851 63.200 0.076 0.000 0.909 243 S HN 0.554 nan 8.310 nan 0.000 0.555 244 A N 1.112 123.964 122.820 0.054 0.000 1.877 244 A HA -0.073 4.250 4.320 0.005 0.000 0.216 244 A C 2.014 179.624 177.584 0.043 0.000 1.186 244 A CA 1.322 53.382 52.037 0.038 0.000 0.620 244 A CB -0.717 18.298 19.000 0.025 0.000 0.822 244 A HN 0.904 nan 8.150 nan 0.000 0.443 245 Q N 0.293 120.123 119.800 0.049 0.000 2.399 245 Q HA 0.288 4.631 4.340 0.005 0.000 0.307 245 Q C 0.619 176.664 176.000 0.074 0.000 0.933 245 Q CA 0.565 56.398 55.803 0.048 0.000 0.995 245 Q CB -0.625 28.134 28.738 0.035 0.000 1.191 245 Q HN 0.389 nan 8.270 nan 0.000 0.426 246 G N 0.065 108.931 108.800 0.111 0.000 3.192 246 G HA2 0.126 4.089 3.960 0.005 0.000 0.239 246 G HA3 0.126 4.089 3.960 0.005 0.000 0.239 246 G C 0.780 175.808 174.900 0.214 0.000 1.084 246 G CA -0.161 45.047 45.100 0.180 0.000 0.784 246 G HN 0.157 nan 8.290 nan 0.000 0.540 247 M N 0.719 120.391 119.600 0.120 0.000 2.333 247 M HA 0.227 4.709 4.480 0.005 0.000 0.257 247 M C 1.055 177.378 176.300 0.038 0.000 1.078 247 M CA -0.170 55.179 55.300 0.081 0.000 1.005 247 M CB 0.507 33.107 32.600 0.000 0.000 1.444 247 M HN -0.034 nan 8.290 nan 0.000 0.496 248 D N 0.425 120.848 120.400 0.039 0.000 2.149 248 D HA -0.104 4.538 4.640 0.005 0.000 0.198 248 D C 1.790 178.082 176.300 -0.012 0.000 0.990 248 D CA 1.365 55.372 54.000 0.011 0.000 0.839 248 D CB 0.150 40.962 40.800 0.019 0.000 0.948 248 D HN 0.205 nan 8.370 nan 0.000 0.460 249 S N -0.575 115.122 115.700 -0.005 0.000 2.425 249 S HA 0.007 4.480 4.470 0.005 0.000 0.225 249 S C 1.480 175.984 174.600 -0.160 0.000 1.024 249 S CA 0.565 58.731 58.200 -0.057 0.000 0.951 249 S CB -0.305 62.882 63.200 -0.021 0.000 0.796 249 S HN 0.436 nan 8.310 nan 0.000 0.498 250 M N 2.977 122.492 119.600 -0.141 0.000 2.685 250 M HA 0.374 4.856 4.480 0.005 0.000 0.344 250 M C -0.187 175.970 176.300 -0.238 0.000 1.754 250 M CA 0.838 55.978 55.300 -0.266 0.000 1.263 250 M CB -1.459 31.103 32.600 -0.065 0.000 2.042 250 M HN 0.236 nan 8.290 nan 0.000 0.459 251 L N 3.035 124.040 121.223 -0.363 0.000 2.370 251 L HA 0.887 5.230 4.340 0.005 0.000 0.266 251 L C -0.267 176.497 176.870 -0.177 0.000 1.002 251 L CA -0.449 54.253 54.840 -0.230 0.000 0.818 251 L CB 2.217 44.141 42.059 -0.225 0.000 1.325 251 L HN 1.048 nan 8.230 nan 0.000 0.418 252 K N 0.000 120.338 120.400 -0.103 0.000 2.780 252 K HA 0.000 4.323 4.320 0.005 0.000 0.191 252 K CA 0.000 56.249 56.287 -0.064 0.000 0.838 252 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 252 K HN 0.000 nan 8.250 nan 0.000 0.543