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 3hkz_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MYKLIKARSI VRIPPNEFGK PLNEIALNEL RQQYQEKILK DLGLVLAILN DATA SEQUENCE VKTSEEGILV FGDGATYHEV EFDMITYVPV VQEVVEGEVL QVDNYGIFVN DATA SEQUENCE LGPMDGLVHI SQITDDTLKY DNVRGIIFGE KSKKVIQKGD KVRARVISVA DATA SEQUENCE STVXXXXPRI ALTMRQPYLG KLEWITQTKK 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 0.000 176.089 176.300 -0.352 0.000 1.140 1 M CA 0.000 55.154 55.300 -0.243 0.000 0.988 1 M CB 0.000 32.484 32.600 -0.193 0.000 1.302 2 Y N 2.460 122.654 120.300 -0.177 0.000 2.320 2 Y HA 0.709 5.259 4.550 -0.000 0.000 0.324 2 Y C 0.602 176.466 175.900 -0.060 0.000 1.190 2 Y CA 0.013 58.063 58.100 -0.082 0.000 1.215 2 Y CB 1.323 39.797 38.460 0.025 0.000 1.221 2 Y HN 0.462 nan 8.280 nan 0.000 0.486 3 K N 2.499 122.950 120.400 0.086 0.000 2.561 3 K HA 0.431 4.751 4.320 -0.000 0.000 0.254 3 K C -2.107 174.519 176.600 0.043 0.000 0.942 3 K CA -0.778 55.534 56.287 0.042 0.000 0.818 3 K CB 1.533 34.025 32.500 -0.014 0.000 1.306 3 K HN 0.668 nan 8.250 nan 0.000 0.435 4 L N 4.530 125.773 121.223 0.034 0.000 2.281 4 L HA 0.400 4.740 4.340 -0.000 0.000 0.285 4 L C -1.143 175.723 176.870 -0.007 0.000 1.074 4 L CA -0.890 53.964 54.840 0.023 0.000 0.817 4 L CB 0.550 42.621 42.059 0.021 0.000 1.168 4 L HN 0.702 nan 8.230 nan 0.000 0.434 5 I N 5.537 126.096 120.570 -0.019 0.000 2.355 5 I HA 0.249 4.419 4.170 -0.000 0.000 0.288 5 I C -0.187 175.871 176.117 -0.099 0.000 0.999 5 I CA -0.206 61.058 61.300 -0.059 0.000 1.163 5 I CB 1.504 39.463 38.000 -0.068 0.000 1.316 5 I HN 0.456 nan 8.210 nan 0.000 0.454 6 K N 5.336 125.670 120.400 -0.110 0.000 2.258 6 K HA 0.783 5.103 4.320 -0.000 0.000 0.284 6 K C -0.619 175.840 176.600 -0.236 0.000 1.051 6 K CA -0.280 55.916 56.287 -0.152 0.000 0.923 6 K CB 1.197 33.637 32.500 -0.100 0.000 1.046 6 K HN 0.664 nan 8.250 nan 0.000 0.474 7 A N 3.651 126.226 122.820 -0.408 0.000 2.566 7 A HA 0.677 4.997 4.320 -0.000 0.000 0.292 7 A C -1.169 176.036 177.584 -0.631 0.000 1.112 7 A CA -0.895 50.800 52.037 -0.570 0.000 0.707 7 A CB 1.443 19.951 19.000 -0.820 0.000 1.302 7 A HN 0.726 nan 8.150 nan 0.000 0.409 8 R N 0.242 120.491 120.500 -0.419 0.000 2.532 8 R HA 0.681 5.021 4.340 -0.000 0.000 0.297 8 R C -1.094 175.198 176.300 -0.013 0.000 0.984 8 R CA -0.299 55.693 56.100 -0.181 0.000 0.884 8 R CB 2.109 32.368 30.300 -0.068 0.000 1.182 8 R HN 0.724 nan 8.270 nan 0.000 0.442 9 S N 2.769 118.618 115.700 0.247 0.000 2.540 9 S HA 0.475 4.945 4.470 -0.000 0.000 0.275 9 S C -1.015 173.757 174.600 0.288 0.000 1.123 9 S CA -0.713 57.677 58.200 0.317 0.000 0.907 9 S CB 1.022 64.507 63.200 0.476 0.000 1.081 9 S HN 0.456 nan 8.310 nan 0.000 0.476 10 I N 4.428 125.137 120.570 0.232 0.000 2.257 10 I HA 0.308 4.478 4.170 -0.000 0.000 0.290 10 I C -0.323 175.938 176.117 0.239 0.000 1.137 10 I CA -0.113 61.318 61.300 0.218 0.000 1.255 10 I CB 0.405 38.514 38.000 0.181 0.000 1.485 10 I HN 0.310 nan 8.210 nan 0.000 0.534 11 V N 4.075 124.112 119.914 0.206 0.000 2.834 11 V HA 0.502 4.622 4.120 -0.000 0.000 0.313 11 V C 0.531 176.658 176.094 0.056 0.000 1.060 11 V CA -1.057 61.325 62.300 0.137 0.000 0.989 11 V CB 1.943 33.821 31.823 0.092 0.000 1.041 11 V HN 0.531 nan 8.190 nan 0.000 0.459 12 R N 2.067 122.508 120.500 -0.098 0.000 2.404 12 R HA 0.536 4.876 4.340 -0.000 0.000 0.291 12 R C -1.151 175.051 176.300 -0.163 0.000 1.025 12 R CA -0.472 55.401 56.100 -0.378 0.000 0.991 12 R CB 0.845 30.755 30.300 -0.650 0.000 1.053 12 R HN 0.711 nan 8.270 nan 0.000 0.479 13 I N 6.781 127.292 120.570 -0.098 0.000 2.330 13 I HA 0.279 4.449 4.170 -0.000 0.000 0.286 13 I C -2.135 173.992 176.117 0.016 0.000 1.025 13 I CA -2.406 58.913 61.300 0.032 0.000 1.197 13 I CB 1.768 39.880 38.000 0.186 0.000 1.358 13 I HN 0.318 nan 8.210 nan 0.000 0.467 14 P HA 0.175 nan 4.420 nan 0.000 0.275 14 P C -2.038 175.181 177.300 -0.134 0.000 1.228 14 P CA -1.252 61.796 63.100 -0.086 0.000 0.786 14 P CB 0.291 31.940 31.700 -0.084 0.000 0.927 15 P HA -0.222 nan 4.420 nan 0.000 0.215 15 P C 1.159 178.151 177.300 -0.514 0.000 1.153 15 P CA 1.406 63.940 63.100 -0.942 0.000 0.853 15 P CB -0.233 31.003 31.700 -0.774 0.000 0.788 16 N N 0.019 118.568 118.700 -0.251 0.000 2.171 16 N HA -0.210 4.530 4.740 -0.000 0.000 0.200 16 N C 0.513 175.999 175.510 -0.040 0.000 0.991 16 N CA 1.368 54.348 53.050 -0.117 0.000 0.906 16 N CB -0.590 37.850 38.487 -0.077 0.000 1.060 16 N HN 0.381 nan 8.380 nan 0.000 0.510 17 E N -1.200 119.006 120.200 0.009 0.000 3.012 17 E HA 0.076 4.426 4.350 -0.000 0.000 0.228 17 E C 0.146 176.896 176.600 0.249 0.000 1.184 17 E CA -0.271 56.183 56.400 0.090 0.000 1.407 17 E CB 0.026 29.758 29.700 0.053 0.000 1.438 17 E HN 0.207 nan 8.360 nan 0.000 0.435 18 F N 0.954 120.900 119.950 -0.006 0.000 2.188 18 F HA 0.158 4.685 4.527 0.000 0.000 0.289 18 F C 2.374 178.173 175.800 -0.001 0.000 1.082 18 F CA 0.997 58.998 58.000 0.002 0.000 1.282 18 F CB -0.712 38.290 39.000 0.004 0.000 1.060 18 F HN 0.325 nan 8.300 nan 0.000 0.493 19 G N 0.195 109.101 108.800 0.178 0.000 2.418 19 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 19 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 19 G C 0.768 175.692 174.900 0.039 0.000 1.158 19 G CA 0.089 45.231 45.100 0.071 0.000 0.771 19 G HN 0.184 nan 8.290 nan 0.000 0.545 20 K N 1.867 122.298 120.400 0.052 0.000 2.511 20 K HA 0.111 4.431 4.320 -0.000 0.000 0.280 20 K C -2.095 174.508 176.600 0.005 0.000 1.008 20 K CA -0.995 55.308 56.287 0.026 0.000 1.050 20 K CB 0.317 32.835 32.500 0.030 0.000 0.889 20 K HN 0.112 nan 8.250 nan 0.000 0.484 21 P HA -0.163 nan 4.420 nan 0.000 0.266 21 P C 0.418 177.691 177.300 -0.046 0.000 1.180 21 P CA -0.030 63.053 63.100 -0.028 0.000 0.765 21 P CB 0.439 32.126 31.700 -0.022 0.000 0.806 22 L N 2.492 123.671 121.223 -0.073 0.000 2.072 22 L HA -0.071 4.269 4.340 -0.000 0.000 0.205 22 L C 2.071 178.881 176.870 -0.101 0.000 1.079 22 L CA 1.749 56.516 54.840 -0.122 0.000 0.752 22 L CB -1.391 40.564 42.059 -0.173 0.000 0.906 22 L HN 0.398 nan 8.230 nan 0.000 0.436 23 N N -0.585 118.075 118.700 -0.067 0.000 2.300 23 N HA -0.127 4.613 4.740 -0.000 0.000 0.179 23 N C 1.657 177.145 175.510 -0.035 0.000 1.016 23 N CA 0.662 53.685 53.050 -0.045 0.000 0.876 23 N CB 0.230 38.701 38.487 -0.026 0.000 0.979 23 N HN 0.425 nan 8.380 nan 0.000 0.432 24 E N 1.146 121.327 120.200 -0.031 0.000 2.001 24 E HA -0.088 4.262 4.350 -0.000 0.000 0.195 24 E C 1.940 178.521 176.600 -0.031 0.000 1.002 24 E CA 0.852 57.236 56.400 -0.025 0.000 0.819 24 E CB -0.160 29.530 29.700 -0.018 0.000 0.769 24 E HN 0.101 nan 8.360 nan 0.000 0.454 25 I N 1.047 121.598 120.570 -0.031 0.000 2.300 25 I HA -0.343 3.827 4.170 -0.000 0.000 0.252 25 I C 2.143 178.236 176.117 -0.041 0.000 1.119 25 I CA 1.352 62.634 61.300 -0.029 0.000 1.384 25 I CB -0.316 37.675 38.000 -0.014 0.000 1.062 25 I HN 0.159 nan 8.210 nan 0.000 0.426 26 A N -0.156 122.631 122.820 -0.054 0.000 1.908 26 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 26 A C 2.323 179.852 177.584 -0.091 0.000 1.181 26 A CA 2.111 54.110 52.037 -0.063 0.000 0.627 26 A CB -0.849 18.115 19.000 -0.060 0.000 0.818 26 A HN 0.510 nan 8.150 nan 0.000 0.445 27 L N -0.560 120.616 121.223 -0.079 0.000 2.049 27 L HA -0.107 4.233 4.340 -0.000 0.000 0.203 27 L C 2.030 178.861 176.870 -0.065 0.000 1.074 27 L CA 1.701 56.488 54.840 -0.088 0.000 0.749 27 L CB -0.526 41.501 42.059 -0.053 0.000 0.907 27 L HN 0.282 nan 8.230 nan 0.000 0.439 28 N N 0.458 119.132 118.700 -0.043 0.000 2.096 28 N HA -0.253 4.487 4.740 -0.000 0.000 0.195 28 N C 1.695 177.181 175.510 -0.040 0.000 1.017 28 N CA 1.847 54.877 53.050 -0.034 0.000 0.870 28 N CB -0.414 38.057 38.487 -0.026 0.000 1.024 28 N HN 0.504 nan 8.380 nan 0.000 0.434 29 E N 0.306 120.477 120.200 -0.048 0.000 2.285 29 E HA 0.009 4.359 4.350 -0.000 0.000 0.194 29 E C 1.965 178.529 176.600 -0.060 0.000 0.997 29 E CA 0.077 56.445 56.400 -0.053 0.000 0.845 29 E CB -0.022 29.649 29.700 -0.049 0.000 0.782 29 E HN 0.342 nan 8.360 nan 0.000 0.491 30 L N 0.139 121.316 121.223 -0.076 0.000 2.446 30 L HA 0.000 4.340 4.340 -0.000 0.000 0.219 30 L C 2.374 179.247 176.870 0.004 0.000 1.116 30 L CA 0.378 55.175 54.840 -0.072 0.000 0.844 30 L CB 0.143 42.032 42.059 -0.284 0.000 0.970 30 L HN -0.046 nan 8.230 nan 0.000 0.457 31 R N -0.683 119.804 120.500 -0.021 0.000 2.054 31 R HA -0.080 4.260 4.340 -0.000 0.000 0.223 31 R C 1.742 178.039 176.300 -0.004 0.000 1.176 31 R CA 0.994 57.097 56.100 0.005 0.000 0.934 31 R CB -0.318 29.980 30.300 -0.004 0.000 0.828 31 R HN 0.265 nan 8.270 nan 0.000 0.441 32 Q N 0.385 120.167 119.800 -0.029 0.000 2.656 32 Q HA -0.155 4.185 4.340 -0.000 0.000 0.221 32 Q C 1.267 177.213 176.000 -0.091 0.000 0.974 32 Q CA 0.817 56.593 55.803 -0.045 0.000 0.959 32 Q CB 0.252 28.965 28.738 -0.042 0.000 0.989 32 Q HN 0.320 nan 8.270 nan 0.000 0.579 33 Q N -2.404 117.317 119.800 -0.132 0.000 2.422 33 Q HA 0.039 4.379 4.340 -0.000 0.000 0.255 33 Q C 0.358 176.077 176.000 -0.467 0.000 0.864 33 Q CA 0.629 56.227 55.803 -0.341 0.000 0.968 33 Q CB 0.791 29.263 28.738 -0.443 0.000 1.130 33 Q HN 0.498 nan 8.270 nan 0.000 0.556 34 Y N -0.423 119.875 120.300 -0.004 0.000 2.438 34 Y HA 0.237 4.787 4.550 0.000 0.000 0.274 34 Y C 0.613 176.530 175.900 0.029 0.000 1.085 34 Y CA -0.364 57.751 58.100 0.023 0.000 1.199 34 Y CB 1.129 39.615 38.460 0.044 0.000 1.317 34 Y HN -0.099 nan 8.280 nan 0.000 0.545 35 Q N 1.258 121.147 119.800 0.148 0.000 2.373 35 Q HA 0.037 4.377 4.340 -0.000 0.000 0.255 35 Q C -0.053 175.990 176.000 0.071 0.000 0.980 35 Q CA 0.411 56.275 55.803 0.100 0.000 0.882 35 Q CB 0.704 29.482 28.738 0.067 0.000 1.249 35 Q HN 0.236 nan 8.270 nan 0.000 0.438 36 E N -0.079 120.159 120.200 0.064 0.000 2.971 36 E HA -0.233 4.117 4.350 -0.000 0.000 0.278 36 E C -1.178 175.452 176.600 0.049 0.000 1.009 36 E CA 1.188 57.616 56.400 0.046 0.000 0.862 36 E CB -0.580 29.138 29.700 0.030 0.000 1.436 36 E HN 0.356 nan 8.360 nan 0.000 0.434 37 K N -0.734 119.709 120.400 0.071 0.000 2.352 37 K HA 0.565 4.885 4.320 -0.000 0.000 0.240 37 K C 0.893 177.543 176.600 0.083 0.000 1.017 37 K CA -0.828 55.503 56.287 0.073 0.000 0.851 37 K CB 1.499 34.049 32.500 0.083 0.000 1.261 37 K HN -0.123 nan 8.250 nan 0.000 0.451 38 I N -0.600 120.016 120.570 0.075 0.000 5.993 38 I HA 0.333 4.503 4.170 -0.000 0.000 0.233 38 I C 1.383 177.545 176.117 0.076 0.000 0.825 38 I CA -0.188 61.154 61.300 0.070 0.000 2.082 38 I CB -0.598 37.434 38.000 0.054 0.000 1.414 38 I HN 0.838 nan 8.210 nan 0.000 0.482 39 L N -1.057 120.204 121.223 0.064 0.000 3.547 39 L HA -0.205 4.135 4.340 -0.000 0.000 0.370 39 L C 0.791 177.686 176.870 0.041 0.000 2.830 39 L CA 1.449 56.325 54.840 0.060 0.000 2.449 39 L CB -0.906 41.193 42.059 0.067 0.000 2.423 39 L HN 0.698 nan 8.230 nan 0.000 0.872 40 K N -1.856 118.564 120.400 0.034 0.000 2.368 40 K HA -0.035 4.285 4.320 -0.000 0.000 0.217 40 K C 0.667 177.273 176.600 0.011 0.000 2.774 40 K CA 0.921 57.221 56.287 0.022 0.000 1.374 40 K CB -1.431 31.081 32.500 0.020 0.000 3.019 40 K HN 0.363 nan 8.250 nan 0.000 0.325 41 D N 1.827 122.233 120.400 0.009 0.000 2.106 41 D HA -0.099 4.541 4.640 -0.000 0.000 0.194 41 D C 1.957 178.250 176.300 -0.011 0.000 0.988 41 D CA 2.566 56.565 54.000 -0.003 0.000 0.845 41 D CB -0.509 40.289 40.800 -0.002 0.000 0.990 41 D HN 0.430 nan 8.370 nan 0.000 0.448 42 L N -0.978 120.240 121.223 -0.007 0.000 1.943 42 L HA 0.179 4.519 4.340 -0.000 0.000 0.215 42 L C 1.575 178.437 176.870 -0.013 0.000 1.074 42 L CA 1.308 56.139 54.840 -0.015 0.000 0.759 42 L CB -1.232 40.821 42.059 -0.009 0.000 0.888 42 L HN 0.282 nan 8.230 nan 0.000 0.433 43 G N -0.564 108.242 108.800 0.011 0.000 2.325 43 G HA2 0.115 4.075 3.960 -0.000 0.000 0.285 43 G HA3 0.115 4.075 3.960 -0.000 0.000 0.285 43 G C -1.786 173.145 174.900 0.051 0.000 1.303 43 G CA -0.423 44.691 45.100 0.023 0.000 0.970 43 G HN 0.330 nan 8.290 nan 0.000 0.490 44 L N 1.310 122.575 121.223 0.071 0.000 2.638 44 L HA 0.502 4.842 4.340 -0.000 0.000 0.273 44 L C 0.638 177.553 176.870 0.075 0.000 1.147 44 L CA -0.300 54.585 54.840 0.074 0.000 0.941 44 L CB -0.073 42.029 42.059 0.071 0.000 1.251 44 L HN 0.633 nan 8.230 nan 0.000 0.479 45 V N 7.349 127.311 119.914 0.080 0.000 2.508 45 V HA 0.037 4.157 4.120 -0.000 0.000 0.281 45 V C 1.301 177.444 176.094 0.083 0.000 1.041 45 V CA -0.128 62.223 62.300 0.085 0.000 1.016 45 V CB 0.829 32.716 31.823 0.108 0.000 0.984 45 V HN 0.852 nan 8.190 nan 0.000 0.478 46 L N 3.618 124.892 121.223 0.084 0.000 2.357 46 L HA 0.611 4.951 4.340 -0.000 0.000 0.211 46 L C 0.868 177.789 176.870 0.084 0.000 1.075 46 L CA 1.118 56.008 54.840 0.082 0.000 0.830 46 L CB 0.073 42.194 42.059 0.102 0.000 0.996 46 L HN 0.844 nan 8.230 nan 0.000 0.467 47 A N 0.252 123.127 122.820 0.091 0.000 2.490 47 A HA 0.617 4.937 4.320 -0.000 0.000 0.292 47 A C -1.814 175.828 177.584 0.096 0.000 1.047 47 A CA -0.567 51.521 52.037 0.085 0.000 0.632 47 A CB 0.979 20.024 19.000 0.075 0.000 1.323 47 A HN 0.004 nan 8.150 nan 0.000 0.448 48 I N -0.167 120.457 120.570 0.090 0.000 2.478 48 I HA 0.528 4.698 4.170 -0.000 0.000 0.287 48 I C -0.213 175.954 176.117 0.084 0.000 1.042 48 I CA -0.363 61.003 61.300 0.111 0.000 1.067 48 I CB 1.154 39.224 38.000 0.117 0.000 1.233 48 I HN 0.776 nan 8.210 nan 0.000 0.431 49 L N 4.254 125.530 121.223 0.089 0.000 2.292 49 L HA 0.298 4.638 4.340 -0.000 0.000 0.196 49 L C 0.803 177.713 176.870 0.066 0.000 1.246 49 L CA 0.444 55.324 54.840 0.065 0.000 0.864 49 L CB 0.091 42.183 42.059 0.056 0.000 1.044 49 L HN 0.620 nan 8.230 nan 0.000 0.504 50 N N 1.191 119.934 118.700 0.073 0.000 2.448 50 N HA 0.110 4.849 4.740 -0.000 0.000 0.250 50 N C -0.476 175.096 175.510 0.103 0.000 1.136 50 N CA -0.072 53.018 53.050 0.067 0.000 0.953 50 N CB 0.841 39.358 38.487 0.049 0.000 1.251 50 N HN 0.102 nan 8.380 nan 0.000 0.502 51 V N 0.864 120.829 119.914 0.086 0.000 1.959 51 V HA -0.028 4.092 4.120 -0.000 0.000 0.242 51 V C 1.421 177.563 176.094 0.079 0.000 1.613 51 V CA -0.131 62.226 62.300 0.095 0.000 1.566 51 V CB -1.313 30.525 31.823 0.026 0.000 1.547 51 V HN 0.523 nan 8.190 nan 0.000 0.503 52 K N 0.377 120.834 120.400 0.095 0.000 2.525 52 K HA 0.109 4.429 4.320 -0.000 0.000 0.192 52 K C 0.310 176.940 176.600 0.051 0.000 1.029 52 K CA 0.459 56.781 56.287 0.057 0.000 1.029 52 K CB 0.046 32.572 32.500 0.043 0.000 0.814 52 K HN 0.546 nan 8.250 nan 0.000 0.503 53 T N 0.230 114.828 114.554 0.074 0.000 2.971 53 T HA 0.253 4.603 4.350 -0.000 0.000 0.304 53 T C -0.924 173.802 174.700 0.044 0.000 1.038 53 T CA -0.866 61.270 62.100 0.059 0.000 1.007 53 T CB 1.899 70.813 68.868 0.077 0.000 1.055 53 T HN -0.028 nan 8.240 nan 0.000 0.451 54 S N 2.211 117.906 115.700 -0.008 0.000 2.526 54 S HA 0.180 4.650 4.470 -0.000 0.000 0.220 54 S C -0.112 174.445 174.600 -0.071 0.000 1.159 54 S CA -0.661 57.491 58.200 -0.079 0.000 1.196 54 S CB 0.202 63.282 63.200 -0.201 0.000 1.225 54 S HN 0.679 nan 8.310 nan 0.000 0.432 55 E N 3.142 123.369 120.200 0.043 0.000 2.491 55 E HA -0.067 4.283 4.350 -0.000 0.000 0.250 55 E C 0.447 177.170 176.600 0.205 0.000 1.061 55 E CA 0.125 56.575 56.400 0.082 0.000 0.942 55 E CB 0.260 30.008 29.700 0.080 0.000 0.957 55 E HN 0.406 nan 8.360 nan 0.000 0.480 56 E N 3.556 123.883 120.200 0.211 0.000 3.111 56 E HA -0.158 4.192 4.350 -0.000 0.000 0.230 56 E C 0.336 177.047 176.600 0.185 0.000 1.035 56 E CA 0.222 56.819 56.400 0.329 0.000 0.944 56 E CB 0.088 29.872 29.700 0.141 0.000 0.919 56 E HN 0.681 nan 8.360 nan 0.000 0.554 57 G N 4.906 113.780 108.800 0.123 0.000 2.756 57 G HA2 0.318 4.278 3.960 -0.000 0.000 0.203 57 G HA3 0.318 4.278 3.960 -0.000 0.000 0.203 57 G C 0.301 175.188 174.900 -0.021 0.000 2.015 57 G CA -0.037 45.083 45.100 0.033 0.000 0.835 57 G HN 0.586 nan 8.290 nan 0.000 0.648 58 I N 0.305 120.849 120.570 -0.043 0.000 2.569 58 I HA 0.423 4.593 4.170 -0.000 0.000 0.290 58 I C -0.849 175.253 176.117 -0.025 0.000 1.088 58 I CA -0.625 60.656 61.300 -0.032 0.000 1.047 58 I CB 2.296 40.281 38.000 -0.025 0.000 1.237 58 I HN 0.135 nan 8.210 nan 0.000 0.421 59 L N 5.656 126.858 121.223 -0.034 0.000 2.456 59 L HA 0.666 5.006 4.340 -0.000 0.000 0.257 59 L C -0.348 176.462 176.870 -0.100 0.000 1.162 59 L CA -0.534 54.293 54.840 -0.021 0.000 0.808 59 L CB 1.726 43.763 42.059 -0.038 0.000 1.136 59 L HN 0.546 nan 8.230 nan 0.000 0.466 60 V N -1.296 118.551 119.914 -0.112 0.000 3.114 60 V HA 0.396 4.516 4.120 -0.000 0.000 0.308 60 V C -0.613 175.417 176.094 -0.108 0.000 1.168 60 V CA -1.152 61.059 62.300 -0.148 0.000 1.015 60 V CB 1.595 33.267 31.823 -0.251 0.000 1.050 60 V HN 0.422 nan 8.190 nan 0.000 0.433 61 F N 2.480 122.404 119.950 -0.044 0.000 2.602 61 F HA 0.492 5.019 4.527 -0.000 0.000 0.385 61 F C 1.615 177.411 175.800 -0.007 0.000 1.063 61 F CA 2.531 60.521 58.000 -0.018 0.000 1.233 61 F CB 0.712 39.699 39.000 -0.021 0.000 1.067 61 F HN 1.209 nan 8.300 nan 0.000 0.564 62 G N 2.581 111.482 108.800 0.169 0.000 3.211 62 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.206 62 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.206 62 G C -0.214 174.737 174.900 0.085 0.000 1.418 62 G CA -0.095 45.078 45.100 0.121 0.000 0.958 62 G HN 0.614 nan 8.290 nan 0.000 0.567 63 D N 2.212 122.673 120.400 0.102 0.000 2.316 63 D HA 0.520 5.160 4.640 -0.000 0.000 0.245 63 D C 1.459 177.820 176.300 0.102 0.000 1.171 63 D CA 0.575 54.646 54.000 0.118 0.000 0.856 63 D CB 0.801 41.734 40.800 0.222 0.000 1.090 63 D HN 0.572 nan 8.370 nan 0.000 0.476 64 G N 2.937 111.762 108.800 0.043 0.000 3.135 64 G HA2 0.244 4.204 3.960 -0.000 0.000 0.208 64 G HA3 0.244 4.204 3.960 -0.000 0.000 0.208 64 G C 0.763 175.666 174.900 0.006 0.000 1.212 64 G CA 0.478 45.587 45.100 0.016 0.000 0.928 64 G HN 0.576 nan 8.290 nan 0.000 0.500 65 A N -0.418 122.438 122.820 0.060 0.000 3.293 65 A HA 0.844 5.164 4.320 -0.000 0.000 0.163 65 A C 0.515 178.212 177.584 0.189 0.000 2.052 65 A CA 0.223 52.289 52.037 0.049 0.000 1.062 65 A CB 0.552 19.505 19.000 -0.078 0.000 1.908 65 A HN 0.313 nan 8.150 nan 0.000 0.790 66 T N -1.799 112.808 114.554 0.088 0.000 3.343 66 T HA 0.482 4.832 4.350 -0.000 0.000 0.383 66 T C -2.204 172.402 174.700 -0.157 0.000 1.615 66 T CA -0.266 61.886 62.100 0.086 0.000 1.153 66 T CB 0.533 69.495 68.868 0.156 0.000 1.434 66 T HN 0.378 nan 8.240 nan 0.000 0.476 67 Y N 2.522 122.653 120.300 -0.282 0.000 2.391 67 Y HA 0.562 5.112 4.550 -0.000 0.000 0.341 67 Y C 0.292 175.968 175.900 -0.374 0.000 0.965 67 Y CA -0.858 57.117 58.100 -0.209 0.000 1.067 67 Y CB 1.544 39.961 38.460 -0.071 0.000 1.199 67 Y HN 0.577 nan 8.280 nan 0.000 0.450 68 H N 1.860 121.023 119.070 0.154 0.000 2.689 68 H HA 0.241 4.797 4.556 -0.000 0.000 0.346 68 H C -0.868 174.530 175.328 0.117 0.000 1.037 68 H CA -1.021 55.091 56.048 0.108 0.000 1.234 68 H CB 1.807 31.606 29.762 0.062 0.000 1.572 68 H HN 0.737 nan 8.280 nan 0.000 0.524 69 E N 2.481 122.806 120.200 0.209 0.000 2.415 69 E HA 0.267 4.617 4.350 -0.000 0.000 0.260 69 E C -0.351 176.357 176.600 0.180 0.000 1.016 69 E CA -0.244 56.261 56.400 0.176 0.000 0.924 69 E CB 0.969 30.742 29.700 0.123 0.000 0.961 69 E HN 0.102 nan 8.360 nan 0.000 0.459 70 V N 3.159 123.203 119.914 0.216 0.000 2.581 70 V HA 0.193 4.313 4.120 -0.000 0.000 0.303 70 V C 0.070 176.334 176.094 0.283 0.000 1.041 70 V CA -0.812 61.632 62.300 0.239 0.000 0.907 70 V CB 1.771 33.742 31.823 0.246 0.000 0.994 70 V HN 0.680 nan 8.190 nan 0.000 0.442 71 E N 3.702 124.030 120.200 0.213 0.000 2.151 71 E HA 0.620 4.970 4.350 -0.000 0.000 0.275 71 E C -1.466 175.275 176.600 0.235 0.000 0.936 71 E CA -0.237 56.229 56.400 0.111 0.000 0.777 71 E CB 1.911 31.629 29.700 0.029 0.000 1.108 71 E HN 0.584 nan 8.360 nan 0.000 0.401 72 F N -0.256 119.684 119.950 -0.016 0.000 2.645 72 F HA 0.516 5.043 4.527 -0.000 0.000 0.310 72 F C -0.818 174.966 175.800 -0.026 0.000 1.102 72 F CA -1.308 56.681 58.000 -0.019 0.000 0.952 72 F CB 1.286 40.275 39.000 -0.019 0.000 1.326 72 F HN 0.050 nan 8.300 nan 0.000 0.456 73 D N 2.102 122.570 120.400 0.113 0.000 2.198 73 D HA 0.576 5.216 4.640 -0.000 0.000 0.247 73 D C -0.904 175.455 176.300 0.099 0.000 1.010 73 D CA -0.217 53.800 54.000 0.027 0.000 0.880 73 D CB 2.318 43.137 40.800 0.032 0.000 1.209 73 D HN 0.576 nan 8.370 nan 0.000 0.451 74 M N 1.666 121.293 119.600 0.044 0.000 2.204 74 M HA 0.309 4.789 4.480 -0.000 0.000 0.293 74 M C -0.830 175.504 176.300 0.057 0.000 0.994 74 M CA -0.787 54.558 55.300 0.075 0.000 0.925 74 M CB 2.267 34.899 32.600 0.054 0.000 1.577 74 M HN 0.071 nan 8.290 nan 0.000 0.439 75 I N 2.527 123.145 120.570 0.079 0.000 2.519 75 I HA 0.443 4.613 4.170 -0.000 0.000 0.287 75 I C 0.283 176.452 176.117 0.087 0.000 1.047 75 I CA 0.036 61.392 61.300 0.094 0.000 1.381 75 I CB 0.884 38.959 38.000 0.124 0.000 1.417 75 I HN 0.671 nan 8.210 nan 0.000 0.540 76 T N 5.088 119.686 114.554 0.074 0.000 2.909 76 T HA 0.404 4.754 4.350 -0.000 0.000 0.299 76 T C -1.123 173.558 174.700 -0.031 0.000 1.073 76 T CA -0.581 61.538 62.100 0.033 0.000 0.999 76 T CB 1.852 70.721 68.868 0.002 0.000 1.098 76 T HN 0.374 nan 8.240 nan 0.000 0.477 77 Y N 1.463 121.653 120.300 -0.182 0.000 2.335 77 Y HA 0.693 5.243 4.550 -0.000 0.000 0.338 77 Y C -1.077 174.714 175.900 -0.181 0.000 0.977 77 Y CA -0.532 57.372 58.100 -0.326 0.000 1.114 77 Y CB 1.069 39.264 38.460 -0.442 0.000 1.182 77 Y HN 0.565 nan 8.280 nan 0.000 0.463 78 V N 8.096 127.648 119.914 -0.603 0.000 2.971 78 V HA 0.541 4.661 4.120 -0.000 0.000 0.309 78 V C -2.463 173.271 176.094 -0.600 0.000 1.130 78 V CA -2.129 59.960 62.300 -0.352 0.000 0.964 78 V CB 3.001 34.722 31.823 -0.170 0.000 1.029 78 V HN 0.679 nan 8.190 nan 0.000 0.427 79 P HA 0.399 nan 4.420 nan 0.000 0.286 79 P C -1.108 176.136 177.300 -0.094 0.000 1.261 79 P CA -0.338 62.681 63.100 -0.134 0.000 0.821 79 P CB 1.811 33.540 31.700 0.050 0.000 1.013 80 V N 3.468 123.336 119.914 -0.076 0.000 2.472 80 V HA 0.035 4.155 4.120 -0.000 0.000 0.290 80 V C 1.596 177.679 176.094 -0.018 0.000 1.037 80 V CA -0.404 61.868 62.300 -0.046 0.000 0.908 80 V CB 1.737 33.533 31.823 -0.046 0.000 0.985 80 V HN 0.300 nan 8.190 nan 0.000 0.454 81 V N 3.620 123.526 119.914 -0.013 0.000 3.440 81 V HA -0.013 4.107 4.120 -0.000 0.000 0.274 81 V C 0.630 176.724 176.094 -0.000 0.000 1.207 81 V CA 0.973 63.271 62.300 -0.004 0.000 1.183 81 V CB -1.202 30.618 31.823 -0.005 0.000 0.837 81 V HN 0.852 nan 8.190 nan 0.000 0.532 82 Q N 0.639 120.439 119.800 0.000 0.000 3.402 82 Q HA 0.334 4.674 4.340 -0.000 0.000 0.196 82 Q C -0.842 175.164 176.000 0.009 0.000 0.825 82 Q CA 0.118 55.925 55.803 0.007 0.000 0.814 82 Q CB 1.899 30.641 28.738 0.007 0.000 1.454 82 Q HN 0.775 nan 8.270 nan 0.000 0.460 83 E N 1.447 121.656 120.200 0.015 0.000 2.263 83 E HA 0.378 4.728 4.350 -0.000 0.000 0.268 83 E C -0.987 175.633 176.600 0.033 0.000 0.884 83 E CA -0.592 55.820 56.400 0.020 0.000 0.766 83 E CB 1.946 31.654 29.700 0.013 0.000 1.196 83 E HN 0.142 nan 8.360 nan 0.000 0.416 84 V N 4.981 124.916 119.914 0.035 0.000 2.403 84 V HA 0.133 4.252 4.120 -0.000 0.000 0.265 84 V C -0.073 176.052 176.094 0.052 0.000 1.034 84 V CA -0.034 62.292 62.300 0.043 0.000 1.036 84 V CB 0.394 32.240 31.823 0.039 0.000 1.032 84 V HN 0.417 nan 8.190 nan 0.000 0.478 85 V N 3.771 123.720 119.914 0.060 0.000 2.680 85 V HA 0.622 4.742 4.120 -0.000 0.000 0.309 85 V C -0.360 175.774 176.094 0.066 0.000 1.052 85 V CA -0.922 61.423 62.300 0.075 0.000 0.908 85 V CB 2.175 34.053 31.823 0.092 0.000 1.001 85 V HN 0.802 nan 8.190 nan 0.000 0.431 86 E N 1.487 121.728 120.200 0.069 0.000 2.241 86 E HA 0.673 5.023 4.350 -0.000 0.000 0.263 86 E C 0.026 176.659 176.600 0.055 0.000 0.882 86 E CA -0.266 56.166 56.400 0.054 0.000 0.769 86 E CB 2.392 32.116 29.700 0.040 0.000 1.185 86 E HN 0.965 nan 8.360 nan 0.000 0.415 87 G N 2.200 111.028 108.800 0.048 0.000 3.214 87 G HA2 0.464 4.423 3.960 -0.000 0.000 0.188 87 G HA3 0.464 4.423 3.960 -0.000 0.000 0.188 87 G C -1.045 173.875 174.900 0.033 0.000 1.126 87 G CA -0.336 44.792 45.100 0.046 0.000 0.796 87 G HN 0.393 nan 8.290 nan 0.000 0.631 88 E N -0.361 119.861 120.200 0.036 0.000 2.349 88 E HA 0.390 4.740 4.350 -0.000 0.000 0.290 88 E C -1.269 175.356 176.600 0.042 0.000 0.901 88 E CA -0.530 55.887 56.400 0.029 0.000 0.800 88 E CB 2.250 31.963 29.700 0.022 0.000 1.303 88 E HN 0.240 nan 8.360 nan 0.000 0.397 89 V N 6.417 126.358 119.914 0.045 0.000 2.458 89 V HA -0.030 4.090 4.120 -0.000 0.000 0.287 89 V C 1.399 177.534 176.094 0.068 0.000 1.009 89 V CA 0.659 63.000 62.300 0.069 0.000 1.091 89 V CB 0.495 32.361 31.823 0.072 0.000 0.960 89 V HN 0.820 nan 8.190 nan 0.000 0.476 90 L N 3.374 124.648 121.223 0.086 0.000 2.375 90 L HA 0.222 4.562 4.340 -0.000 0.000 0.215 90 L C 0.955 177.857 176.870 0.052 0.000 1.108 90 L CA 0.788 55.665 54.840 0.061 0.000 0.830 90 L CB 0.118 42.211 42.059 0.058 0.000 0.959 90 L HN 0.745 nan 8.230 nan 0.000 0.457 91 Q N -0.292 119.560 119.800 0.087 0.000 2.438 91 Q HA 0.379 4.719 4.340 -0.000 0.000 0.272 91 Q C -1.794 174.276 176.000 0.117 0.000 0.994 91 Q CA -0.357 55.481 55.803 0.058 0.000 0.887 91 Q CB 2.699 31.417 28.738 -0.034 0.000 1.432 91 Q HN -0.162 nan 8.270 nan 0.000 0.392 92 V N 1.878 121.851 119.914 0.097 0.000 2.881 92 V HA 0.734 4.854 4.120 -0.000 0.000 0.316 92 V C -0.687 175.449 176.094 0.069 0.000 1.070 92 V CA -0.449 61.928 62.300 0.128 0.000 0.976 92 V CB 1.984 33.906 31.823 0.164 0.000 1.038 92 V HN 0.903 nan 8.190 nan 0.000 0.446 93 D N 0.175 120.590 120.400 0.024 0.000 2.683 93 D HA 0.279 4.919 4.640 -0.000 0.000 0.246 93 D C 0.240 176.397 176.300 -0.239 0.000 1.238 93 D CA -0.555 53.354 54.000 -0.151 0.000 0.759 93 D CB 1.333 42.069 40.800 -0.107 0.000 1.349 93 D HN 0.277 nan 8.370 nan 0.000 0.426 94 N N 0.137 118.590 118.700 -0.411 0.000 2.519 94 N HA -0.066 4.673 4.740 -0.000 0.000 0.186 94 N C 1.009 176.566 175.510 0.079 0.000 1.062 94 N CA 0.803 53.685 53.050 -0.281 0.000 0.910 94 N CB -0.002 38.325 38.487 -0.266 0.000 0.958 94 N HN 0.498 nan 8.380 nan 0.000 0.445 95 Y N -0.948 119.286 120.300 -0.110 0.000 2.301 95 Y HA 0.132 4.682 4.550 -0.000 0.000 0.295 95 Y C 1.893 177.657 175.900 -0.227 0.000 1.119 95 Y CA 0.170 58.218 58.100 -0.087 0.000 1.162 95 Y CB 0.483 38.995 38.460 0.088 0.000 1.046 95 Y HN 0.091 nan 8.280 nan 0.000 0.538 96 G N -0.120 108.730 108.800 0.084 0.000 2.563 96 G HA2 0.192 4.152 3.960 -0.000 0.000 0.068 96 G HA3 0.192 4.152 3.960 -0.000 0.000 0.068 96 G C -1.646 173.314 174.900 0.101 0.000 1.001 96 G CA -0.731 44.373 45.100 0.008 0.000 1.188 96 G HN -0.068 nan 8.290 nan 0.000 0.512 97 I N 0.817 121.437 120.570 0.083 0.000 2.499 97 I HA 0.486 4.656 4.170 -0.000 0.000 0.288 97 I C -1.395 174.771 176.117 0.082 0.000 1.048 97 I CA -0.457 60.915 61.300 0.121 0.000 1.062 97 I CB 2.238 40.287 38.000 0.082 0.000 1.238 97 I HN 0.220 nan 8.210 nan 0.000 0.426 98 F N 5.963 125.936 119.950 0.039 0.000 2.405 98 F HA 0.507 5.034 4.527 -0.000 0.000 0.355 98 F C 0.022 175.841 175.800 0.032 0.000 1.121 98 F CA -0.466 57.556 58.000 0.036 0.000 1.112 98 F CB 1.555 40.569 39.000 0.023 0.000 1.126 98 F HN 0.003 nan 8.300 nan 0.000 0.481 99 V N 3.851 123.829 119.914 0.106 0.000 2.555 99 V HA 0.307 4.427 4.120 -0.000 0.000 0.302 99 V C -0.196 175.948 176.094 0.084 0.000 1.038 99 V CA -1.265 61.085 62.300 0.084 0.000 0.887 99 V CB 1.758 33.608 31.823 0.044 0.000 0.991 99 V HN 0.693 nan 8.190 nan 0.000 0.434 100 N N 4.107 122.852 118.700 0.074 0.000 2.408 100 N HA 0.269 5.009 4.740 -0.000 0.000 0.257 100 N C 0.057 175.593 175.510 0.043 0.000 1.064 100 N CA -0.312 52.770 53.050 0.054 0.000 0.952 100 N CB 1.235 39.749 38.487 0.045 0.000 1.093 100 N HN 0.734 nan 8.380 nan 0.000 0.490 101 L N 3.073 124.311 121.223 0.025 0.000 2.741 101 L HA 0.372 4.712 4.340 -0.000 0.000 0.237 101 L C 1.405 178.275 176.870 -0.001 0.000 1.178 101 L CA -0.237 54.633 54.840 0.049 0.000 0.973 101 L CB -0.407 41.701 42.059 0.082 0.000 1.255 101 L HN 0.812 nan 8.230 nan 0.000 0.498 102 G N 1.225 110.010 108.800 -0.026 0.000 2.893 102 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.222 102 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.222 102 G C -1.994 172.833 174.900 -0.121 0.000 1.345 102 G CA -0.001 45.076 45.100 -0.040 0.000 1.129 102 G HN 0.091 nan 8.290 nan 0.000 0.560 103 P HA 0.163 nan 4.420 nan 0.000 0.239 103 P C 0.364 177.542 177.300 -0.202 0.000 1.184 103 P CA 1.144 64.123 63.100 -0.203 0.000 0.760 103 P CB 0.049 31.597 31.700 -0.254 0.000 0.884 104 M N 0.124 119.577 119.600 -0.246 0.000 2.263 104 M HA 0.266 4.746 4.480 -0.000 0.000 0.295 104 M C -1.100 175.172 176.300 -0.047 0.000 1.028 104 M CA -0.513 54.700 55.300 -0.146 0.000 0.921 104 M CB 2.368 34.849 32.600 -0.198 0.000 1.601 104 M HN -0.320 nan 8.290 nan 0.000 0.440 105 D N 2.084 122.503 120.400 0.031 0.000 2.317 105 D HA 0.458 5.098 4.640 -0.000 0.000 0.252 105 D C 0.253 176.610 176.300 0.097 0.000 1.174 105 D CA 0.685 54.752 54.000 0.111 0.000 0.866 105 D CB 1.224 42.149 40.800 0.209 0.000 1.127 105 D HN 0.742 nan 8.370 nan 0.000 0.467 106 G N 1.746 110.570 108.800 0.039 0.000 2.416 106 G HA2 0.496 4.455 3.960 -0.000 0.000 0.324 106 G HA3 0.496 4.455 3.960 -0.000 0.000 0.324 106 G C -1.019 173.742 174.900 -0.230 0.000 1.194 106 G CA -0.610 44.456 45.100 -0.056 0.000 0.922 106 G HN 0.430 nan 8.290 nan 0.000 0.467 107 L N 2.696 123.639 121.223 -0.467 0.000 2.343 107 L HA 0.769 5.108 4.340 -0.000 0.000 0.275 107 L C -0.554 176.126 176.870 -0.318 0.000 1.056 107 L CA -0.617 53.757 54.840 -0.778 0.000 0.804 107 L CB 2.046 43.290 42.059 -1.358 0.000 1.203 107 L HN 0.252 nan 8.230 nan 0.000 0.440 108 V N 4.336 124.121 119.914 -0.215 0.000 2.328 108 V HA 0.281 4.401 4.120 -0.000 0.000 0.278 108 V C -0.191 175.891 176.094 -0.022 0.000 1.021 108 V CA -0.589 61.672 62.300 -0.065 0.000 0.838 108 V CB 0.482 32.294 31.823 -0.017 0.000 0.999 108 V HN 0.903 nan 8.190 nan 0.000 0.447 109 H N 4.121 123.158 119.070 -0.055 0.000 2.790 109 H HA 0.192 4.748 4.556 -0.000 0.000 0.358 109 H C 1.049 176.383 175.328 0.009 0.000 1.103 109 H CA -0.031 56.007 56.048 -0.017 0.000 1.426 109 H CB 0.814 30.556 29.762 -0.033 0.000 1.424 109 H HN 0.484 nan 8.280 nan 0.000 0.599 110 I N 2.558 122.833 120.570 -0.492 0.000 2.394 110 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 110 I C 2.223 178.324 176.117 -0.027 0.000 1.136 110 I CA 1.733 62.908 61.300 -0.209 0.000 1.425 110 I CB -1.084 36.788 38.000 -0.212 0.000 1.079 110 I HN 0.781 nan 8.210 nan 0.000 0.425 111 S N 0.815 116.609 115.700 0.156 0.000 2.356 111 S HA -0.140 4.330 4.470 -0.000 0.000 0.223 111 S C 1.104 175.774 174.600 0.118 0.000 1.032 111 S CA 0.660 58.977 58.200 0.194 0.000 1.005 111 S CB -0.310 63.057 63.200 0.278 0.000 0.867 111 S HN 0.460 nan 8.310 nan 0.000 0.449 112 Q N 0.503 120.386 119.800 0.139 0.000 2.834 112 Q HA 0.549 4.889 4.340 -0.000 0.000 0.271 112 Q C 0.191 176.224 176.000 0.055 0.000 1.196 112 Q CA -0.042 55.803 55.803 0.071 0.000 1.063 112 Q CB 0.769 29.540 28.738 0.055 0.000 1.265 112 Q HN 0.650 nan 8.270 nan 0.000 0.526 113 I N -1.018 119.576 120.570 0.040 0.000 4.079 113 I HA 0.127 4.297 4.170 -0.000 0.000 0.276 113 I C -0.498 175.635 176.117 0.028 0.000 1.146 113 I CA 0.505 61.826 61.300 0.034 0.000 1.324 113 I CB 1.474 39.492 38.000 0.030 0.000 1.638 113 I HN 0.169 nan 8.210 nan 0.000 0.436 114 T N 0.068 114.630 114.554 0.014 0.000 2.942 114 T HA 0.160 4.510 4.350 -0.000 0.000 0.327 114 T C -1.372 173.314 174.700 -0.023 0.000 1.360 114 T CA -0.458 61.639 62.100 -0.004 0.000 1.055 114 T CB 2.133 70.997 68.868 -0.006 0.000 1.261 114 T HN -0.101 nan 8.240 nan 0.000 0.485 115 D N 1.745 122.121 120.400 -0.041 0.000 2.745 115 D HA 0.296 4.936 4.640 -0.000 0.000 0.229 115 D C 0.144 176.407 176.300 -0.061 0.000 1.088 115 D CA 0.687 54.657 54.000 -0.050 0.000 1.054 115 D CB 0.003 40.766 40.800 -0.063 0.000 1.132 115 D HN 0.591 nan 8.370 nan 0.000 0.464 116 D N -1.610 118.759 120.400 -0.052 0.000 2.206 116 D HA 0.091 4.731 4.640 -0.000 0.000 0.074 116 D C -0.654 175.621 176.300 -0.042 0.000 1.416 116 D CA 0.127 54.090 54.000 -0.062 0.000 1.233 116 D CB 0.297 41.038 40.800 -0.098 0.000 2.663 116 D HN 0.085 nan 8.370 nan 0.000 0.197 117 T N 0.514 115.043 114.554 -0.041 0.000 2.940 117 T HA 0.641 4.991 4.350 -0.000 0.000 0.288 117 T C -0.056 174.647 174.700 0.005 0.000 1.045 117 T CA -0.589 61.501 62.100 -0.018 0.000 1.018 117 T CB 1.522 70.376 68.868 -0.024 0.000 1.151 117 T HN 0.226 nan 8.240 nan 0.000 0.529 118 L N 0.667 121.904 121.223 0.024 0.000 3.168 118 L HA 0.415 4.755 4.340 -0.000 0.000 0.277 118 L C 0.182 177.095 176.870 0.070 0.000 1.308 118 L CA -0.429 54.433 54.840 0.036 0.000 0.976 118 L CB -0.104 41.972 42.059 0.027 0.000 1.383 118 L HN 0.295 nan 8.230 nan 0.000 0.572 119 K N 0.760 121.216 120.400 0.093 0.000 2.156 119 K HA 0.543 4.863 4.320 -0.000 0.000 0.250 119 K C -1.613 175.122 176.600 0.225 0.000 0.955 119 K CA -0.823 55.549 56.287 0.141 0.000 0.855 119 K CB 2.813 35.380 32.500 0.111 0.000 1.101 119 K HN -0.057 nan 8.250 nan 0.000 0.434 120 Y N 0.784 121.134 120.300 0.083 0.000 2.457 120 Y HA 0.257 4.807 4.550 -0.000 0.000 0.343 120 Y C -1.619 174.323 175.900 0.070 0.000 0.994 120 Y CA -0.984 57.166 58.100 0.084 0.000 1.031 120 Y CB 1.905 40.403 38.460 0.064 0.000 1.246 120 Y HN 0.588 nan 8.280 nan 0.000 0.449 121 D N 4.083 124.024 120.400 -0.765 0.000 2.256 121 D HA 0.248 4.888 4.640 -0.000 0.000 0.240 121 D C -0.071 175.579 176.300 -1.085 0.000 1.062 121 D CA -0.234 53.352 54.000 -0.690 0.000 0.832 121 D CB 1.159 41.753 40.800 -0.343 0.000 1.135 121 D HN 0.665 nan 8.370 nan 0.000 0.484 122 N N 2.417 120.727 118.700 -0.650 0.000 2.202 122 N HA -0.082 4.658 4.740 -0.000 0.000 0.191 122 N C 1.571 177.013 175.510 -0.112 0.000 1.054 122 N CA 0.849 53.707 53.050 -0.320 0.000 0.877 122 N CB -0.166 38.332 38.487 0.019 0.000 1.057 122 N HN 0.297 nan 8.380 nan 0.000 0.456 123 V N 1.915 121.784 119.914 -0.075 0.000 2.720 123 V HA -0.140 3.980 4.120 -0.000 0.000 0.256 123 V C 2.480 178.544 176.094 -0.050 0.000 1.082 123 V CA 1.414 63.692 62.300 -0.036 0.000 1.101 123 V CB -0.555 31.250 31.823 -0.030 0.000 0.693 123 V HN 0.314 nan 8.190 nan 0.000 0.479 124 R N 1.306 121.750 120.500 -0.093 0.000 2.073 124 R HA 0.104 4.444 4.340 -0.000 0.000 0.229 124 R C 1.462 177.729 176.300 -0.056 0.000 1.120 124 R CA 1.520 57.569 56.100 -0.085 0.000 0.967 124 R CB -0.412 29.813 30.300 -0.125 0.000 0.862 124 R HN 0.518 nan 8.270 nan 0.000 0.436 125 G N -0.169 108.591 108.800 -0.067 0.000 2.356 125 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.233 125 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.233 125 G C -0.583 174.345 174.900 0.048 0.000 1.105 125 G CA 0.054 45.172 45.100 0.029 0.000 0.861 125 G HN 0.241 nan 8.290 nan 0.000 0.493 126 I N -0.328 120.218 120.570 -0.040 0.000 2.769 126 I HA 0.601 4.771 4.170 -0.000 0.000 0.298 126 I C 0.060 176.219 176.117 0.069 0.000 1.128 126 I CA -1.004 60.319 61.300 0.038 0.000 1.031 126 I CB 2.115 40.116 38.000 0.002 0.000 1.235 126 I HN 0.133 nan 8.210 nan 0.000 0.423 127 I N 5.061 125.768 120.570 0.229 0.000 2.321 127 I HA 0.332 4.501 4.170 -0.000 0.000 0.291 127 I C -1.045 175.261 176.117 0.314 0.000 0.998 127 I CA -0.302 61.167 61.300 0.281 0.000 1.227 127 I CB 0.915 39.084 38.000 0.282 0.000 1.368 127 I HN 0.339 nan 8.210 nan 0.000 0.466 128 F N 4.542 124.531 119.950 0.065 0.000 2.639 128 F HA 0.796 5.323 4.527 -0.000 0.000 0.339 128 F C 0.550 176.375 175.800 0.043 0.000 1.071 128 F CA -0.496 57.535 58.000 0.051 0.000 0.994 128 F CB 1.812 40.823 39.000 0.017 0.000 1.341 128 F HN 0.359 nan 8.300 nan 0.000 0.498 129 G N 0.536 109.085 108.800 -0.417 0.000 3.119 129 G HA2 0.488 4.448 3.960 -0.000 0.000 0.206 129 G HA3 0.488 4.448 3.960 -0.000 0.000 0.206 129 G C -0.475 174.281 174.900 -0.239 0.000 1.313 129 G CA -0.280 44.645 45.100 -0.293 0.000 1.010 129 G HN 0.613 nan 8.290 nan 0.000 0.578 130 E N -1.451 118.638 120.200 -0.185 0.000 2.879 130 E HA 0.124 4.474 4.350 -0.000 0.000 0.206 130 E C 2.019 178.554 176.600 -0.110 0.000 0.969 130 E CA -0.096 56.248 56.400 -0.092 0.000 1.496 130 E CB 0.710 30.387 29.700 -0.037 0.000 1.454 130 E HN 0.279 nan 8.360 nan 0.000 0.750 131 K N 0.992 121.311 120.400 -0.134 0.000 2.017 131 K HA 0.011 4.331 4.320 -0.000 0.000 0.207 131 K C 2.262 178.756 176.600 -0.177 0.000 1.035 131 K CA 1.463 57.674 56.287 -0.127 0.000 0.947 131 K CB -0.050 32.383 32.500 -0.111 0.000 0.749 131 K HN -0.005 nan 8.250 nan 0.000 0.443 132 S N 1.010 116.564 115.700 -0.243 0.000 2.489 132 S HA -0.006 4.463 4.470 -0.000 0.000 0.228 132 S C 0.110 174.460 174.600 -0.418 0.000 0.995 132 S CA 0.267 58.268 58.200 -0.333 0.000 0.934 132 S CB -0.302 62.652 63.200 -0.410 0.000 0.771 132 S HN 0.172 nan 8.310 nan 0.000 0.522 133 K N 1.614 121.735 120.400 -0.466 0.000 4.418 133 K HA -0.140 4.180 4.320 -0.000 0.000 0.285 133 K C -0.984 175.135 176.600 -0.801 0.000 0.874 133 K CA 0.615 56.418 56.287 -0.806 0.000 0.844 133 K CB -1.164 31.030 32.500 -0.510 0.000 1.691 133 K HN 0.575 nan 8.250 nan 0.000 0.433 134 K N 1.330 121.344 120.400 -0.644 0.000 2.349 134 K HA 0.128 4.448 4.320 -0.000 0.000 0.288 134 K C 0.418 177.183 176.600 0.275 0.000 1.058 134 K CA -0.346 55.828 56.287 -0.189 0.000 0.953 134 K CB 0.965 33.385 32.500 -0.133 0.000 0.997 134 K HN 0.062 nan 8.250 nan 0.000 0.477 135 V N 6.093 126.469 119.914 0.771 0.000 2.377 135 V HA 0.014 4.134 4.120 -0.000 0.000 0.254 135 V C 0.194 176.503 176.094 0.358 0.000 1.060 135 V CA 0.182 62.830 62.300 0.580 0.000 1.068 135 V CB -0.585 31.500 31.823 0.436 0.000 1.113 135 V HN 0.533 nan 8.190 nan 0.000 0.484 136 I N 5.630 126.399 120.570 0.332 0.000 2.382 136 I HA 0.509 4.679 4.170 -0.000 0.000 0.286 136 I C 0.181 176.395 176.117 0.162 0.000 1.002 136 I CA -0.295 61.132 61.300 0.212 0.000 1.135 136 I CB 1.474 39.611 38.000 0.228 0.000 1.288 136 I HN 0.650 nan 8.210 nan 0.000 0.448 137 Q N 4.664 124.523 119.800 0.097 0.000 3.017 137 Q HA 0.518 4.858 4.340 -0.000 0.000 0.299 137 Q C -0.426 175.612 176.000 0.064 0.000 1.046 137 Q CA -1.067 54.781 55.803 0.074 0.000 0.821 137 Q CB 1.921 30.685 28.738 0.043 0.000 1.481 137 Q HN 0.276 nan 8.270 nan 0.000 0.494 138 K N 0.464 120.893 120.400 0.049 0.000 2.518 138 K HA 0.340 4.660 4.320 -0.000 0.000 0.244 138 K C -0.183 176.434 176.600 0.028 0.000 1.232 138 K CA 0.101 56.415 56.287 0.044 0.000 1.189 138 K CB 0.095 32.618 32.500 0.038 0.000 1.737 138 K HN 0.828 nan 8.250 nan 0.000 0.333 139 G N 1.224 110.038 108.800 0.024 0.000 4.470 139 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.220 139 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.220 139 G C -0.427 174.473 174.900 -0.001 0.000 0.780 139 G CA -0.691 44.416 45.100 0.011 0.000 0.977 139 G HN 0.358 nan 8.290 nan 0.000 0.749 140 D N 1.103 121.501 120.400 -0.003 0.000 2.352 140 D HA 0.437 5.077 4.640 -0.000 0.000 0.238 140 D C 0.561 176.850 176.300 -0.018 0.000 1.286 140 D CA 0.572 54.555 54.000 -0.029 0.000 0.923 140 D CB 0.624 41.404 40.800 -0.034 0.000 1.146 140 D HN 0.194 nan 8.370 nan 0.000 0.471 141 K N 0.036 120.414 120.400 -0.036 0.000 2.324 141 K HA 0.586 4.906 4.320 -0.000 0.000 0.253 141 K C -0.856 175.734 176.600 -0.017 0.000 0.932 141 K CA -0.934 55.342 56.287 -0.018 0.000 0.799 141 K CB 2.155 34.642 32.500 -0.022 0.000 1.154 141 K HN 0.312 nan 8.250 nan 0.000 0.425 142 V N -1.012 118.908 119.914 0.009 0.000 3.155 142 V HA 0.632 4.752 4.120 -0.000 0.000 0.313 142 V C -0.637 175.479 176.094 0.036 0.000 1.162 142 V CA -1.212 61.102 62.300 0.024 0.000 1.048 142 V CB 2.106 33.952 31.823 0.038 0.000 1.092 142 V HN 0.791 nan 8.190 nan 0.000 0.447 143 R N 0.885 121.415 120.500 0.050 0.000 2.409 143 R HA 0.820 5.160 4.340 -0.000 0.000 0.313 143 R C -0.733 175.604 176.300 0.062 0.000 0.953 143 R CA 0.170 56.304 56.100 0.057 0.000 0.849 143 R CB 1.376 31.715 30.300 0.065 0.000 1.171 143 R HN 1.266 nan 8.270 nan 0.000 0.458 144 A N 3.827 126.681 122.820 0.057 0.000 2.483 144 A HA 0.793 5.113 4.320 -0.000 0.000 0.286 144 A C -1.264 176.351 177.584 0.050 0.000 1.207 144 A CA -0.824 51.245 52.037 0.052 0.000 0.764 144 A CB 1.809 20.835 19.000 0.044 0.000 1.341 144 A HN 0.708 nan 8.150 nan 0.000 0.428 145 R N -0.301 120.225 120.500 0.043 0.000 2.626 145 R HA 0.569 4.909 4.340 -0.000 0.000 0.274 145 R C -1.305 175.013 176.300 0.029 0.000 1.031 145 R CA -0.527 55.596 56.100 0.038 0.000 0.898 145 R CB 1.874 32.197 30.300 0.039 0.000 1.222 145 R HN 0.647 nan 8.270 nan 0.000 0.455 146 V N 4.850 124.780 119.914 0.027 0.000 3.287 146 V HA 0.087 4.207 4.120 -0.000 0.000 0.306 146 V C 1.102 177.203 176.094 0.012 0.000 1.103 146 V CA 0.509 62.821 62.300 0.020 0.000 1.159 146 V CB 0.887 32.722 31.823 0.021 0.000 1.036 146 V HN 0.791 nan 8.190 nan 0.000 0.487 147 I N -0.207 120.367 120.570 0.006 0.000 4.578 147 I HA 0.175 4.345 4.170 -0.000 0.000 0.312 147 I C 0.383 176.498 176.117 -0.002 0.000 1.224 147 I CA 0.535 61.836 61.300 0.001 0.000 1.318 147 I CB 0.906 38.904 38.000 -0.004 0.000 1.388 147 I HN 0.721 nan 8.210 nan 0.000 0.461 148 S N 0.693 116.392 115.700 -0.001 0.000 2.537 148 S HA 0.820 5.290 4.470 -0.000 0.000 0.271 148 S C -1.008 173.595 174.600 0.005 0.000 1.148 148 S CA -0.615 57.584 58.200 -0.002 0.000 0.868 148 S CB 2.309 65.503 63.200 -0.009 0.000 1.115 148 S HN -0.087 nan 8.310 nan 0.000 0.461 149 V N -0.511 119.408 119.914 0.008 0.000 2.891 149 V HA 0.947 5.067 4.120 -0.000 0.000 0.304 149 V C -0.456 175.646 176.094 0.013 0.000 1.171 149 V CA -0.359 61.951 62.300 0.016 0.000 0.943 149 V CB 1.380 33.217 31.823 0.024 0.000 1.037 149 V HN 1.853 nan 8.190 nan 0.000 0.427 150 A N 2.040 124.871 122.820 0.017 0.000 3.044 150 A HA 0.692 5.012 4.320 -0.000 0.000 0.289 150 A C 0.019 177.614 177.584 0.019 0.000 1.236 150 A CA 0.104 52.150 52.037 0.015 0.000 0.871 150 A CB 0.517 19.522 19.000 0.009 0.000 1.424 150 A HN 1.399 nan 8.150 nan 0.000 0.564 151 S N 0.646 116.360 115.700 0.023 0.000 2.600 151 S HA 0.652 5.122 4.470 -0.000 0.000 0.265 151 S C 0.350 174.964 174.600 0.023 0.000 1.325 151 S CA 0.127 58.343 58.200 0.027 0.000 1.002 151 S CB 0.629 63.848 63.200 0.031 0.000 0.921 151 S HN 0.713 nan 8.310 nan 0.000 0.554 152 T N 1.305 115.874 114.554 0.025 0.000 2.888 152 T HA 0.496 4.846 4.350 -0.000 0.000 0.284 152 T C 0.468 175.183 174.700 0.025 0.000 1.017 152 T CA -0.778 61.335 62.100 0.022 0.000 1.022 152 T CB 1.363 70.243 68.868 0.020 0.000 1.013 152 T HN 0.540 nan 8.240 nan 0.000 0.465 159 R N 0.859 121.390 120.500 0.051 0.000 2.507 159 R HA 0.586 4.926 4.340 -0.000 0.000 0.298 159 R C -0.934 175.387 176.300 0.036 0.000 1.087 159 R CA -0.410 55.723 56.100 0.055 0.000 0.917 159 R CB 0.705 31.044 30.300 0.064 0.000 1.173 159 R HN 0.374 nan 8.270 nan 0.000 0.472 160 I N 3.346 123.934 120.570 0.030 0.000 2.315 160 I HA 0.352 4.522 4.170 -0.000 0.000 0.291 160 I C 0.510 176.618 176.117 -0.016 0.000 1.006 160 I CA -0.369 60.944 61.300 0.021 0.000 1.265 160 I CB 1.773 39.802 38.000 0.049 0.000 1.387 160 I HN 0.576 nan 8.210 nan 0.000 0.475 161 A N 7.933 130.744 122.820 -0.015 0.000 2.302 161 A HA 0.858 5.178 4.320 -0.000 0.000 0.285 161 A C -0.537 177.035 177.584 -0.020 0.000 1.105 161 A CA -0.282 51.736 52.037 -0.032 0.000 0.816 161 A CB 0.589 19.575 19.000 -0.024 0.000 1.067 161 A HN 0.711 nan 8.150 nan 0.000 0.489 162 L N 0.462 121.669 121.223 -0.026 0.000 2.434 162 L HA 0.643 4.983 4.340 -0.000 0.000 0.260 162 L C -0.049 176.824 176.870 0.005 0.000 0.983 162 L CA -0.475 54.362 54.840 -0.006 0.000 0.820 162 L CB 2.531 44.584 42.059 -0.010 0.000 1.361 162 L HN 0.778 nan 8.230 nan 0.000 0.410 163 T N 0.737 115.301 114.554 0.017 0.000 2.887 163 T HA 0.714 5.064 4.350 -0.000 0.000 0.292 163 T C -0.168 174.549 174.700 0.029 0.000 1.087 163 T CA -0.289 61.825 62.100 0.023 0.000 1.009 163 T CB 1.732 70.612 68.868 0.019 0.000 1.203 163 T HN 0.676 nan 8.240 nan 0.000 0.518 164 M N 1.012 120.630 119.600 0.029 0.000 2.346 164 M HA 0.301 4.781 4.480 -0.000 0.000 0.417 164 M C 1.410 177.719 176.300 0.015 0.000 1.015 164 M CA -0.374 54.946 55.300 0.032 0.000 0.968 164 M CB 0.705 33.332 32.600 0.045 0.000 1.859 164 M HN 0.265 nan 8.290 nan 0.000 0.623 165 R N 0.913 121.417 120.500 0.007 0.000 2.276 165 R HA 0.148 4.488 4.340 -0.000 0.000 0.203 165 R C 0.103 176.390 176.300 -0.022 0.000 1.017 165 R CA 0.573 56.667 56.100 -0.009 0.000 1.010 165 R CB -0.135 30.163 30.300 -0.004 0.000 0.900 165 R HN 0.532 nan 8.270 nan 0.000 0.469 166 Q N 1.209 121.003 119.800 -0.011 0.000 2.314 166 Q HA 0.192 4.532 4.340 -0.000 0.000 0.258 166 Q C -2.252 173.723 176.000 -0.042 0.000 0.954 166 Q CA -2.105 53.689 55.803 -0.016 0.000 0.890 166 Q CB 0.494 29.240 28.738 0.013 0.000 1.210 166 Q HN -0.103 nan 8.270 nan 0.000 0.410 167 P HA -0.207 nan 4.420 nan 0.000 0.262 167 P C -1.048 176.151 177.300 -0.168 0.000 1.151 167 P CA 1.174 64.085 63.100 -0.315 0.000 0.757 167 P CB 0.026 31.508 31.700 -0.363 0.000 0.754 168 Y N -1.459 118.856 120.300 0.025 0.000 4.929 168 Y HA -0.235 4.315 4.550 -0.000 0.000 0.252 168 Y C 0.448 176.373 175.900 0.041 0.000 0.950 168 Y CA -0.229 57.891 58.100 0.033 0.000 1.935 168 Y CB -2.185 36.291 38.460 0.028 0.000 1.440 168 Y HN 0.261 nan 8.280 nan 0.000 0.567 169 L N 0.382 121.677 121.223 0.121 0.000 2.295 169 L HA 0.776 5.116 4.340 -0.000 0.000 0.285 169 L C 0.851 177.778 176.870 0.094 0.000 1.035 169 L CA 0.488 55.389 54.840 0.101 0.000 0.806 169 L CB 1.603 43.706 42.059 0.072 0.000 1.214 169 L HN 0.323 nan 8.230 nan 0.000 0.426 170 G N 2.437 111.301 108.800 0.107 0.000 2.455 170 G HA2 0.027 3.987 3.960 -0.000 0.000 0.223 170 G HA3 0.027 3.987 3.960 -0.000 0.000 0.223 170 G C -1.593 173.380 174.900 0.122 0.000 1.226 170 G CA -0.825 44.351 45.100 0.127 0.000 0.948 170 G HN 0.446 nan 8.290 nan 0.000 0.478 171 K N 0.791 121.286 120.400 0.159 0.000 2.401 171 K HA 0.305 4.625 4.320 -0.000 0.000 0.278 171 K C 1.596 178.204 176.600 0.013 0.000 1.018 171 K CA -0.389 55.913 56.287 0.025 0.000 0.981 171 K CB 0.444 32.838 32.500 -0.177 0.000 0.933 171 K HN 0.384 nan 8.250 nan 0.000 0.477 172 L N 3.279 124.478 121.223 -0.041 0.000 2.013 172 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 172 L C 1.770 178.627 176.870 -0.022 0.000 1.073 172 L CA 1.801 56.630 54.840 -0.019 0.000 0.753 172 L CB -0.353 41.684 42.059 -0.036 0.000 0.890 172 L HN 0.782 nan 8.230 nan 0.000 0.432 173 E N -1.378 118.738 120.200 -0.140 0.000 2.482 173 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 173 E C 1.707 178.358 176.600 0.085 0.000 1.047 173 E CA 0.527 56.851 56.400 -0.127 0.000 0.869 173 E CB 0.006 29.527 29.700 -0.299 0.000 0.836 173 E HN 0.561 nan 8.360 nan 0.000 0.520 174 W N -0.254 121.063 121.300 0.028 0.000 3.290 174 W HA 0.213 4.872 4.660 -0.000 0.000 0.287 174 W C 1.115 177.655 176.519 0.036 0.000 1.288 174 W CA -0.255 57.104 57.345 0.024 0.000 1.725 174 W CB 0.487 29.956 29.460 0.015 0.000 1.103 174 W HN 0.061 nan 8.180 nan 0.000 0.670 175 I N -1.432 119.294 120.570 0.259 0.000 4.327 175 I HA 0.033 4.203 4.170 -0.000 0.000 0.331 175 I C 1.596 177.800 176.117 0.145 0.000 1.348 175 I CA 0.341 61.759 61.300 0.196 0.000 1.152 175 I CB 0.028 38.140 38.000 0.187 0.000 1.151 175 I HN -0.281 nan 8.210 nan 0.000 0.410 176 T N -0.104 114.525 114.554 0.125 0.000 3.055 176 T HA -0.053 4.297 4.350 -0.000 0.000 0.265 176 T C 1.326 176.089 174.700 0.105 0.000 1.111 176 T CA 1.013 63.167 62.100 0.090 0.000 1.118 176 T CB -0.167 68.738 68.868 0.062 0.000 0.909 176 T HN 0.287 nan 8.240 nan 0.000 0.501 177 Q N 0.221 120.110 119.800 0.148 0.000 2.225 177 Q HA 0.309 4.649 4.340 -0.000 0.000 0.259 177 Q C 1.261 177.327 176.000 0.111 0.000 0.872 177 Q CA 0.033 55.916 55.803 0.132 0.000 1.042 177 Q CB 0.552 29.393 28.738 0.170 0.000 1.142 177 Q HN 0.228 nan 8.270 nan 0.000 0.463 178 T N -0.790 113.838 114.554 0.123 0.000 3.056 178 T HA 0.131 4.481 4.350 -0.000 0.000 0.243 178 T C 0.470 175.250 174.700 0.134 0.000 0.995 178 T CA 0.235 62.414 62.100 0.131 0.000 1.091 178 T CB 0.352 69.339 68.868 0.199 0.000 0.990 178 T HN -0.060 nan 8.240 nan 0.000 0.464 179 K N 2.024 122.494 120.400 0.116 0.000 2.559 179 K HA 0.338 4.658 4.320 -0.000 0.000 0.236 179 K C -0.298 176.333 176.600 0.051 0.000 1.185 179 K CA -0.003 56.331 56.287 0.079 0.000 1.157 179 K CB 0.372 32.894 32.500 0.036 0.000 1.782 179 K HN 0.067 nan 8.250 nan 0.000 0.419 180 K N 0.000 120.431 120.400 0.051 0.000 2.780 180 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 180 K CA 0.000 56.309 56.287 0.037 0.000 0.838 180 K CB 0.000 32.523 32.500 0.039 0.000 1.064 180 K HN 0.000 nan 8.250 nan 0.000 0.543