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 3mte_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLILKGTKTV DLSKDELTEI IGQFDRVHID LGTGDGRNIY KLAINDQNTF DATA SEQUENCE YIGIDPVKEN LFDISKKIIK KPSKGGLSNV VFVIAAAESL PFELKNIADS DATA SEQUENCE ISILFPWGTL LEYVIKPNRD ILSNVADLAK KEAHFEFVTT YSDSYEEAEI DATA SEQUENCE KKRGLPLLSK AYFLSEQYKA ELSNSGFRID DVKELDNEYV KQFNSLWAKR DATA SEQUENCE LAFGRKRSFF RVSGHVSKH 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 0.000 176.347 176.300 0.078 0.000 1.140 1 M CA 0.000 55.347 55.300 0.079 0.000 0.988 1 M CB 0.000 32.649 32.600 0.082 0.000 1.302 2 L N 6.302 127.575 121.223 0.082 0.000 2.282 2 L HA 0.709 5.046 4.340 -0.006 0.000 0.288 2 L C -0.321 176.612 176.870 0.105 0.000 1.033 2 L CA -0.775 54.117 54.840 0.087 0.000 0.807 2 L CB 1.443 43.552 42.059 0.084 0.000 1.209 2 L HN 0.729 nan 8.230 nan 0.000 0.423 3 I N 0.343 120.979 120.570 0.110 0.000 3.023 3 I HA 0.562 4.729 4.170 -0.006 0.000 0.312 3 I C -1.198 175.007 176.117 0.148 0.000 1.056 3 I CA -1.126 60.256 61.300 0.137 0.000 1.033 3 I CB 2.064 40.142 38.000 0.130 0.000 1.233 3 I HN 0.284 nan 8.210 nan 0.000 0.462 4 L N 3.289 124.629 121.223 0.195 0.000 2.282 4 L HA 0.509 4.846 4.340 -0.006 0.000 0.288 4 L C -0.613 176.362 176.870 0.174 0.000 1.033 4 L CA -0.105 54.855 54.840 0.200 0.000 0.807 4 L CB 0.797 43.021 42.059 0.275 0.000 1.209 4 L HN 0.521 nan 8.230 nan 0.000 0.423 5 K N 4.353 124.821 120.400 0.113 0.000 2.521 5 K HA 0.561 4.877 4.320 -0.006 0.000 0.248 5 K C 0.424 177.050 176.600 0.043 0.000 0.978 5 K CA 0.301 56.640 56.287 0.086 0.000 0.947 5 K CB 1.217 33.756 32.500 0.065 0.000 1.165 5 K HN 0.865 nan 8.250 nan 0.000 0.445 6 G N 2.376 111.207 108.800 0.052 0.000 2.561 6 G HA2 -0.410 3.546 3.960 -0.006 0.000 0.289 6 G HA3 -0.410 3.546 3.960 -0.006 0.000 0.289 6 G C 0.707 175.532 174.900 -0.125 0.000 1.169 6 G CA 0.784 45.872 45.100 -0.020 0.000 0.980 6 G HN 0.512 nan 8.290 nan 0.000 0.550 7 T N -1.079 113.286 114.554 -0.315 0.000 3.086 7 T HA 0.469 4.816 4.350 -0.006 0.000 0.250 7 T C 0.731 175.212 174.700 -0.366 0.000 1.074 7 T CA 1.122 62.770 62.100 -0.754 0.000 0.988 7 T CB 0.135 68.361 68.868 -1.069 0.000 0.988 7 T HN 0.618 nan 8.240 nan 0.000 0.530 8 K N 2.699 123.019 120.400 -0.135 0.000 2.138 8 K HA 0.461 4.778 4.320 -0.006 0.000 0.263 8 K C -0.111 176.513 176.600 0.040 0.000 0.965 8 K CA -0.622 55.646 56.287 -0.032 0.000 0.868 8 K CB 1.500 33.986 32.500 -0.023 0.000 1.083 8 K HN 0.311 nan 8.250 nan 0.000 0.443 9 T N -0.997 113.597 114.554 0.068 0.000 2.806 9 T HA 0.491 4.838 4.350 -0.006 0.000 0.290 9 T C 0.107 174.848 174.700 0.068 0.000 0.966 9 T CA -0.811 61.342 62.100 0.087 0.000 1.060 9 T CB 0.659 69.585 68.868 0.098 0.000 0.927 9 T HN 0.350 nan 8.240 nan 0.000 0.485 10 V N -0.643 119.315 119.914 0.073 0.000 3.040 10 V HA 0.639 4.756 4.120 -0.006 0.000 0.312 10 V C -0.935 175.198 176.094 0.065 0.000 1.115 10 V CA -1.296 61.041 62.300 0.061 0.000 0.998 10 V CB 2.029 33.885 31.823 0.056 0.000 1.042 10 V HN 0.809 nan 8.190 nan 0.000 0.433 11 D N 1.963 122.397 120.400 0.056 0.000 2.345 11 D HA 0.563 5.199 4.640 -0.006 0.000 0.247 11 D C -0.718 175.616 176.300 0.057 0.000 1.108 11 D CA 0.250 54.284 54.000 0.056 0.000 0.894 11 D CB 2.019 42.847 40.800 0.047 0.000 1.203 11 D HN 0.588 nan 8.370 nan 0.000 0.430 12 L N 1.769 123.029 121.223 0.061 0.000 2.376 12 L HA 0.251 4.587 4.340 -0.006 0.000 0.275 12 L C -0.013 176.889 176.870 0.053 0.000 0.987 12 L CA -0.479 54.396 54.840 0.058 0.000 0.828 12 L CB 1.473 43.574 42.059 0.070 0.000 1.249 12 L HN 0.367 nan 8.230 nan 0.000 0.409 13 S N 2.922 118.648 115.700 0.044 0.000 2.614 13 S HA 0.288 4.754 4.470 -0.006 0.000 0.265 13 S C 1.077 175.699 174.600 0.037 0.000 1.303 13 S CA -0.166 58.060 58.200 0.043 0.000 1.000 13 S CB 1.289 64.510 63.200 0.035 0.000 0.935 13 S HN 0.674 nan 8.310 nan 0.000 0.551 14 K N 0.894 121.320 120.400 0.043 0.000 2.063 14 K HA -0.142 4.175 4.320 -0.006 0.000 0.208 14 K C 1.245 177.850 176.600 0.009 0.000 1.048 14 K CA 2.163 58.466 56.287 0.027 0.000 0.928 14 K CB -0.802 31.724 32.500 0.043 0.000 0.713 14 K HN 0.696 nan 8.250 nan 0.000 0.442 15 D N 0.401 120.810 120.400 0.014 0.000 2.117 15 D HA -0.128 4.509 4.640 -0.006 0.000 0.197 15 D C 1.717 178.014 176.300 -0.005 0.000 0.987 15 D CA 1.172 55.173 54.000 0.003 0.000 0.829 15 D CB -0.095 40.710 40.800 0.008 0.000 0.961 15 D HN 0.441 nan 8.370 nan 0.000 0.460 16 E N -0.044 120.157 120.200 0.002 0.000 2.077 16 E HA -0.152 4.195 4.350 -0.006 0.000 0.193 16 E C 2.037 178.623 176.600 -0.023 0.000 0.989 16 E CA 0.347 56.745 56.400 -0.003 0.000 0.800 16 E CB -0.083 29.625 29.700 0.014 0.000 0.746 16 E HN 0.109 nan 8.360 nan 0.000 0.452 17 L N 1.004 122.215 121.223 -0.021 0.000 2.017 17 L HA -0.165 4.171 4.340 -0.006 0.000 0.208 17 L C 2.216 179.031 176.870 -0.091 0.000 1.073 17 L CA 1.945 56.755 54.840 -0.051 0.000 0.745 17 L CB -0.788 41.261 42.059 -0.018 0.000 0.894 17 L HN 0.025 nan 8.230 nan 0.000 0.432 18 T N -0.364 114.154 114.554 -0.060 0.000 2.720 18 T HA -0.155 4.191 4.350 -0.006 0.000 0.268 18 T C 1.731 176.390 174.700 -0.068 0.000 1.037 18 T CA 1.568 63.632 62.100 -0.061 0.000 1.144 18 T CB -0.198 68.647 68.868 -0.039 0.000 0.864 18 T HN 0.382 nan 8.240 nan 0.000 0.444 19 E N 0.706 120.871 120.200 -0.058 0.000 2.106 19 E HA -0.006 4.340 4.350 -0.006 0.000 0.192 19 E C 2.252 178.807 176.600 -0.076 0.000 0.984 19 E CA 0.696 57.063 56.400 -0.054 0.000 0.806 19 E CB -0.366 29.313 29.700 -0.036 0.000 0.750 19 E HN 0.530 nan 8.360 nan 0.000 0.458 20 I N 1.505 122.006 120.570 -0.116 0.000 2.142 20 I HA -0.247 3.920 4.170 -0.006 0.000 0.240 20 I C 2.574 178.563 176.117 -0.212 0.000 1.078 20 I CA 1.123 62.313 61.300 -0.183 0.000 1.343 20 I CB -0.432 37.384 38.000 -0.306 0.000 1.046 20 I HN 0.097 nan 8.210 nan 0.000 0.405 21 I N -1.112 119.280 120.570 -0.296 0.000 3.001 21 I HA 0.031 4.197 4.170 -0.006 0.000 0.268 21 I C 2.241 178.368 176.117 0.017 0.000 1.267 21 I CA 1.139 62.337 61.300 -0.171 0.000 1.472 21 I CB -0.998 36.888 38.000 -0.191 0.000 1.089 21 I HN 0.115 nan 8.210 nan 0.000 0.468 22 G N 1.055 109.832 108.800 -0.037 0.000 2.479 22 G HA2 -0.179 3.777 3.960 -0.006 0.000 0.220 22 G HA3 -0.179 3.777 3.960 -0.006 0.000 0.220 22 G C 1.476 176.337 174.900 -0.066 0.000 1.115 22 G CA 0.346 45.422 45.100 -0.040 0.000 0.757 22 G HN 0.422 nan 8.290 nan 0.000 0.560 23 Q N -0.559 119.174 119.800 -0.113 0.000 2.360 23 Q HA 0.244 4.581 4.340 -0.006 0.000 0.202 23 Q C -0.585 175.041 176.000 -0.625 0.000 0.915 23 Q CA 0.129 55.714 55.803 -0.364 0.000 0.943 23 Q CB 0.251 28.692 28.738 -0.494 0.000 1.064 23 Q HN 0.506 nan 8.270 nan 0.000 0.511 24 F N -0.641 119.282 119.950 -0.045 0.000 2.551 24 F HA 0.284 4.807 4.527 -0.005 0.000 0.316 24 F C 1.064 176.856 175.800 -0.013 0.000 1.089 24 F CA -0.987 57.008 58.000 -0.008 0.000 0.915 24 F CB 1.586 40.605 39.000 0.032 0.000 1.186 24 F HN -0.242 nan 8.300 nan 0.000 0.456 25 D N 0.782 121.280 120.400 0.163 0.000 2.194 25 D HA 0.023 4.660 4.640 -0.006 0.000 0.204 25 D C 0.505 176.859 176.300 0.091 0.000 0.964 25 D CA 1.294 55.348 54.000 0.090 0.000 0.846 25 D CB 0.296 41.132 40.800 0.060 0.000 0.962 25 D HN 0.420 nan 8.370 nan 0.000 0.490 26 R N -0.445 120.123 120.500 0.113 0.000 2.795 26 R HA 0.620 4.957 4.340 -0.006 0.000 0.275 26 R C -1.163 175.149 176.300 0.021 0.000 0.981 26 R CA -0.740 55.393 56.100 0.055 0.000 0.917 26 R CB 3.040 33.356 30.300 0.026 0.000 1.202 26 R HN -0.254 nan 8.270 nan 0.000 0.469 27 V N 1.619 121.532 119.914 -0.001 0.000 2.588 27 V HA 0.277 4.394 4.120 -0.006 0.000 0.304 27 V C -1.045 175.022 176.094 -0.046 0.000 1.042 27 V CA -0.819 61.464 62.300 -0.028 0.000 0.877 27 V CB 1.632 33.478 31.823 0.039 0.000 0.996 27 V HN 0.715 nan 8.190 nan 0.000 0.425 28 H N 4.288 123.200 119.070 -0.262 0.000 2.495 28 H HA 0.719 5.272 4.556 -0.006 0.000 0.348 28 H C -1.048 174.248 175.328 -0.052 0.000 1.113 28 H CA -0.525 55.429 56.048 -0.157 0.000 1.195 28 H CB 1.471 31.085 29.762 -0.247 0.000 1.521 28 H HN 0.590 nan 8.280 nan 0.000 0.509 29 I N 4.014 124.249 120.570 -0.559 0.000 2.378 29 I HA 0.162 4.328 4.170 -0.006 0.000 0.291 29 I C -0.723 175.201 176.117 -0.322 0.000 0.992 29 I CA -0.658 60.475 61.300 -0.279 0.000 1.154 29 I CB 1.568 39.502 38.000 -0.111 0.000 1.315 29 I HN 0.641 nan 8.210 nan 0.000 0.448 30 D N 6.631 127.028 120.400 -0.004 0.000 2.414 30 D HA 0.365 5.001 4.640 -0.006 0.000 0.232 30 D C -1.129 175.237 176.300 0.111 0.000 1.070 30 D CA -0.433 53.648 54.000 0.135 0.000 0.839 30 D CB 1.322 42.294 40.800 0.286 0.000 1.079 30 D HN 0.192 nan 8.370 nan 0.000 0.521 31 L N 3.754 125.032 121.223 0.091 0.000 2.292 31 L HA 0.627 4.964 4.340 -0.006 0.000 0.284 31 L C 0.896 177.795 176.870 0.048 0.000 1.065 31 L CA 0.417 55.299 54.840 0.070 0.000 0.806 31 L CB 1.012 43.109 42.059 0.063 0.000 1.175 31 L HN 0.654 nan 8.230 nan 0.000 0.431 32 G N 2.723 111.544 108.800 0.034 0.000 2.324 32 G HA2 -0.303 3.654 3.960 -0.006 0.000 0.292 32 G HA3 -0.303 3.654 3.960 -0.006 0.000 0.292 32 G C 0.665 175.550 174.900 -0.026 0.000 1.079 32 G CA 0.546 45.636 45.100 -0.016 0.000 1.026 32 G HN 0.897 nan 8.290 nan 0.000 0.506 33 T N -0.946 113.619 114.554 0.019 0.000 3.023 33 T HA 0.383 4.730 4.350 -0.006 0.000 0.266 33 T C 2.340 177.033 174.700 -0.011 0.000 1.093 33 T CA 2.536 64.669 62.100 0.055 0.000 1.129 33 T CB -0.452 68.508 68.868 0.153 0.000 0.899 33 T HN 2.405 nan 8.240 nan 0.000 0.491 34 G N 1.617 110.363 108.800 -0.090 0.000 2.552 34 G HA2 -0.346 3.610 3.960 -0.006 0.000 0.267 34 G HA3 -0.346 3.610 3.960 -0.006 0.000 0.267 34 G C 0.357 175.172 174.900 -0.141 0.000 1.174 34 G CA 0.522 45.534 45.100 -0.148 0.000 0.955 34 G HN 0.577 nan 8.290 nan 0.000 0.546 35 D N 1.456 121.794 120.400 -0.103 0.000 2.340 35 D HA 0.388 5.024 4.640 -0.006 0.000 0.220 35 D C 1.916 178.136 176.300 -0.133 0.000 1.039 35 D CA 1.506 55.438 54.000 -0.112 0.000 0.866 35 D CB -0.293 40.473 40.800 -0.055 0.000 0.913 35 D HN 2.226 nan 8.370 nan 0.000 0.523 36 G N 0.719 109.464 108.800 -0.092 0.000 2.199 36 G HA2 -0.423 3.534 3.960 -0.006 0.000 0.254 36 G HA3 -0.423 3.534 3.960 -0.006 0.000 0.254 36 G C 1.352 176.360 174.900 0.180 0.000 0.982 36 G CA 0.322 45.427 45.100 0.009 0.000 0.632 36 G HN 0.425 nan 8.290 nan 0.000 0.529 37 R N 0.139 120.700 120.500 0.102 0.000 2.092 37 R HA -0.004 4.333 4.340 -0.006 0.000 0.231 37 R C 2.346 178.746 176.300 0.166 0.000 1.119 37 R CA 1.309 57.482 56.100 0.122 0.000 0.970 37 R CB -0.312 30.025 30.300 0.061 0.000 0.864 37 R HN 0.414 nan 8.270 nan 0.000 0.440 38 N N 0.926 119.725 118.700 0.165 0.000 2.058 38 N HA -0.138 4.599 4.740 -0.006 0.000 0.191 38 N C 1.756 177.335 175.510 0.115 0.000 1.037 38 N CA 1.120 54.279 53.050 0.181 0.000 0.848 38 N CB -0.187 38.448 38.487 0.247 0.000 1.021 38 N HN 0.102 nan 8.380 nan 0.000 0.422 39 I N 0.435 121.091 120.570 0.143 0.000 2.226 39 I HA -0.276 3.891 4.170 -0.006 0.000 0.245 39 I C 2.114 178.182 176.117 -0.082 0.000 1.100 39 I CA 0.955 62.279 61.300 0.039 0.000 1.374 39 I CB -0.909 37.211 38.000 0.201 0.000 1.057 39 I HN 0.144 nan 8.210 nan 0.000 0.413 40 Y N 2.109 122.402 120.300 -0.012 0.000 2.128 40 Y HA -0.362 4.185 4.550 -0.006 0.000 0.284 40 Y C 2.718 178.550 175.900 -0.112 0.000 1.154 40 Y CA 2.538 60.614 58.100 -0.040 0.000 1.149 40 Y CB -0.197 38.290 38.460 0.044 0.000 0.976 40 Y HN 0.006 nan 8.280 nan 0.000 0.505 41 K N 0.443 120.875 120.400 0.052 0.000 2.026 41 K HA -0.144 4.172 4.320 -0.006 0.000 0.208 41 K C 1.951 178.423 176.600 -0.214 0.000 1.048 41 K CA 1.913 58.176 56.287 -0.041 0.000 0.929 41 K CB -0.694 31.817 32.500 0.017 0.000 0.713 41 K HN 0.472 nan 8.250 nan 0.000 0.439 42 L N -0.035 121.006 121.223 -0.303 0.000 2.012 42 L HA -0.177 4.160 4.340 -0.006 0.000 0.210 42 L C 2.510 178.969 176.870 -0.686 0.000 1.073 42 L CA 1.467 56.018 54.840 -0.482 0.000 0.748 42 L CB -0.709 40.965 42.059 -0.641 0.000 0.891 42 L HN 0.313 nan 8.230 nan 0.000 0.431 43 A N -0.123 122.172 122.820 -0.875 0.000 1.898 43 A HA -0.206 4.111 4.320 -0.006 0.000 0.216 43 A C 2.273 179.659 177.584 -0.331 0.000 1.181 43 A CA 1.499 53.144 52.037 -0.654 0.000 0.620 43 A CB -0.659 18.025 19.000 -0.526 0.000 0.819 43 A HN 0.395 nan 8.150 nan 0.000 0.442 44 I N -0.306 120.014 120.570 -0.416 0.000 2.394 44 I HA -0.241 3.926 4.170 -0.006 0.000 0.251 44 I C 1.490 177.514 176.117 -0.155 0.000 1.136 44 I CA 1.555 62.670 61.300 -0.307 0.000 1.425 44 I CB -0.138 37.626 38.000 -0.392 0.000 1.079 44 I HN 0.396 nan 8.210 nan 0.000 0.425 45 N N -0.207 118.404 118.700 -0.149 0.000 2.353 45 N HA -0.045 4.691 4.740 -0.006 0.000 0.185 45 N C -0.370 175.123 175.510 -0.029 0.000 1.098 45 N CA 0.197 53.199 53.050 -0.079 0.000 0.872 45 N CB 0.348 38.785 38.487 -0.084 0.000 0.970 45 N HN 0.140 nan 8.380 nan 0.000 0.467 46 D N -0.008 120.391 120.400 -0.000 0.000 2.363 46 D HA 0.120 4.756 4.640 -0.006 0.000 0.258 46 D C 0.082 176.488 176.300 0.176 0.000 1.259 46 D CA -0.269 53.792 54.000 0.101 0.000 0.921 46 D CB 0.398 41.302 40.800 0.173 0.000 1.201 46 D HN -0.162 nan 8.370 nan 0.000 0.524 47 Q N 1.067 120.951 119.800 0.139 0.000 2.482 47 Q HA 0.076 4.412 4.340 -0.006 0.000 0.209 47 Q C 0.352 176.535 176.000 0.305 0.000 0.961 47 Q CA 0.444 56.370 55.803 0.205 0.000 0.945 47 Q CB 0.295 29.112 28.738 0.132 0.000 1.012 47 Q HN 0.438 nan 8.270 nan 0.000 0.515 48 N N 0.074 118.921 118.700 0.245 0.000 2.280 48 N HA 0.031 4.767 4.740 -0.006 0.000 0.192 48 N C -0.335 175.363 175.510 0.313 0.000 1.109 48 N CA 0.245 53.448 53.050 0.255 0.000 0.855 48 N CB 0.969 39.533 38.487 0.128 0.000 0.974 48 N HN -0.028 nan 8.380 nan 0.000 0.482 49 T N 0.389 115.086 114.554 0.238 0.000 2.863 49 T HA 0.330 4.676 4.350 -0.006 0.000 0.285 49 T C -1.012 173.495 174.700 -0.321 0.000 1.009 49 T CA -0.517 61.551 62.100 -0.054 0.000 0.989 49 T CB 1.634 70.311 68.868 -0.319 0.000 1.004 49 T HN -0.065 nan 8.240 nan 0.000 0.455 50 F N 3.433 122.946 119.950 -0.729 0.000 2.405 50 F HA 0.543 5.066 4.527 -0.006 0.000 0.355 50 F C -1.179 174.265 175.800 -0.594 0.000 1.121 50 F CA -1.176 56.277 58.000 -0.912 0.000 1.112 50 F CB 0.406 38.804 39.000 -1.003 0.000 1.126 50 F HN 0.505 nan 8.300 nan 0.000 0.481 51 Y N 6.785 126.558 120.300 -0.878 0.000 2.335 51 Y HA 0.506 5.052 4.550 -0.006 0.000 0.339 51 Y C -0.170 175.327 175.900 -0.672 0.000 0.987 51 Y CA -0.629 57.160 58.100 -0.520 0.000 1.140 51 Y CB 1.073 39.331 38.460 -0.337 0.000 1.173 51 Y HN 0.344 nan 8.280 nan 0.000 0.486 52 I N 3.368 123.806 120.570 -0.219 0.000 2.355 52 I HA 0.449 4.616 4.170 -0.006 0.000 0.288 52 I C 0.411 176.542 176.117 0.023 0.000 0.999 52 I CA -0.564 60.651 61.300 -0.142 0.000 1.163 52 I CB 1.504 39.486 38.000 -0.030 0.000 1.316 52 I HN 0.764 nan 8.210 nan 0.000 0.454 53 G N 7.493 116.347 108.800 0.089 0.000 2.368 53 G HA2 0.711 4.667 3.960 -0.006 0.000 0.320 53 G HA3 0.711 4.667 3.960 -0.006 0.000 0.320 53 G C -0.621 174.449 174.900 0.283 0.000 1.158 53 G CA -0.406 44.863 45.100 0.283 0.000 0.912 53 G HN 0.491 nan 8.290 nan 0.000 0.456 54 I N 2.261 122.937 120.570 0.178 0.000 2.378 54 I HA 0.409 4.576 4.170 -0.006 0.000 0.291 54 I C -0.828 175.346 176.117 0.095 0.000 0.992 54 I CA -0.566 60.814 61.300 0.134 0.000 1.154 54 I CB 2.049 40.107 38.000 0.096 0.000 1.315 54 I HN 0.309 nan 8.210 nan 0.000 0.448 55 D N 7.765 128.210 120.400 0.075 0.000 2.837 55 D HA 0.265 4.902 4.640 -0.006 0.000 0.220 55 D C -2.319 173.998 176.300 0.027 0.000 1.236 55 D CA -1.340 52.676 54.000 0.026 0.000 0.838 55 D CB 3.712 44.495 40.800 -0.028 0.000 1.647 55 D HN 0.146 nan 8.370 nan 0.000 0.486 56 P HA 0.042 nan 4.420 nan 0.000 0.231 56 P C 0.435 177.737 177.300 0.004 0.000 1.168 56 P CA 0.252 63.369 63.100 0.028 0.000 0.779 56 P CB 0.633 32.357 31.700 0.040 0.000 0.844 57 V N 2.937 122.835 119.914 -0.025 0.000 2.277 57 V HA 0.129 4.245 4.120 -0.006 0.000 0.269 57 V C 1.841 177.859 176.094 -0.127 0.000 1.036 57 V CA -0.545 61.716 62.300 -0.066 0.000 0.821 57 V CB 0.748 32.532 31.823 -0.065 0.000 1.052 57 V HN 0.090 nan 8.190 nan 0.000 0.462 58 K N 2.494 122.821 120.400 -0.121 0.000 2.148 58 K HA -0.151 4.166 4.320 -0.006 0.000 0.204 58 K C 1.184 177.502 176.600 -0.469 0.000 1.050 58 K CA 1.477 57.684 56.287 -0.132 0.000 0.942 58 K CB 0.207 32.737 32.500 0.050 0.000 0.724 58 K HN 0.498 nan 8.250 nan 0.000 0.446 59 E N 1.308 121.071 120.200 -0.729 0.000 2.204 59 E HA -0.113 4.234 4.350 -0.006 0.000 0.195 59 E C 1.518 177.726 176.600 -0.655 0.000 0.990 59 E CA 0.939 56.599 56.400 -1.234 0.000 0.821 59 E CB -0.186 29.077 29.700 -0.728 0.000 0.750 59 E HN 0.371 nan 8.360 nan 0.000 0.477 60 N N -0.136 118.342 118.700 -0.369 0.000 2.289 60 N HA -0.108 4.629 4.740 -0.006 0.000 0.184 60 N C 1.123 176.499 175.510 -0.223 0.000 1.016 60 N CA 0.837 53.749 53.050 -0.231 0.000 0.872 60 N CB 0.052 38.433 38.487 -0.178 0.000 0.973 60 N HN 0.237 nan 8.380 nan 0.000 0.433 61 L N -0.952 120.117 121.223 -0.257 0.000 2.616 61 L HA 0.172 4.509 4.340 -0.006 0.000 0.229 61 L C 1.212 178.067 176.870 -0.025 0.000 1.110 61 L CA -0.238 54.439 54.840 -0.272 0.000 0.884 61 L CB -0.008 41.785 42.059 -0.444 0.000 1.115 61 L HN -0.083 nan 8.230 nan 0.000 0.481 62 F N 1.190 121.074 119.950 -0.110 0.000 2.091 62 F HA -0.262 4.261 4.527 -0.005 0.000 0.299 62 F C 2.296 178.071 175.800 -0.041 0.000 1.103 62 F CA 1.253 59.221 58.000 -0.053 0.000 1.228 62 F CB -0.627 38.355 39.000 -0.030 0.000 0.984 62 F HN 0.200 nan 8.300 nan 0.000 0.477 63 D N -0.061 120.426 120.400 0.146 0.000 2.097 63 D HA -0.139 4.497 4.640 -0.006 0.000 0.197 63 D C 2.521 178.835 176.300 0.023 0.000 0.984 63 D CA 0.978 55.014 54.000 0.059 0.000 0.826 63 D CB -0.211 40.602 40.800 0.021 0.000 0.973 63 D HN 0.133 nan 8.370 nan 0.000 0.460 64 I N 0.666 121.237 120.570 0.002 0.000 2.439 64 I HA -0.148 4.018 4.170 -0.006 0.000 0.251 64 I C 2.476 178.704 176.117 0.186 0.000 1.139 64 I CA 0.663 61.981 61.300 0.030 0.000 1.438 64 I CB -0.963 37.058 38.000 0.036 0.000 1.085 64 I HN -0.075 nan 8.210 nan 0.000 0.427 65 S N 0.913 116.725 115.700 0.187 0.000 2.368 65 S HA -0.194 4.272 4.470 -0.006 0.000 0.225 65 S C 1.991 176.697 174.600 0.176 0.000 1.030 65 S CA 1.382 59.759 58.200 0.295 0.000 0.999 65 S CB -0.031 63.327 63.200 0.262 0.000 0.844 65 S HN 0.382 nan 8.310 nan 0.000 0.459 66 K N 0.556 121.014 120.400 0.097 0.000 2.147 66 K HA -0.085 4.232 4.320 -0.006 0.000 0.205 66 K C 2.283 178.920 176.600 0.062 0.000 1.049 66 K CA 1.217 57.534 56.287 0.051 0.000 0.936 66 K CB -0.126 32.381 32.500 0.013 0.000 0.722 66 K HN 0.349 nan 8.250 nan 0.000 0.446 67 K N 1.741 122.180 120.400 0.064 0.000 2.031 67 K HA -0.101 4.216 4.320 -0.006 0.000 0.205 67 K C 2.092 178.773 176.600 0.136 0.000 1.049 67 K CA 1.130 57.449 56.287 0.054 0.000 0.939 67 K CB -0.093 32.373 32.500 -0.057 0.000 0.717 67 K HN 0.211 nan 8.250 nan 0.000 0.438 68 I N -0.259 120.433 120.570 0.202 0.000 2.614 68 I HA -0.110 4.057 4.170 -0.006 0.000 0.258 68 I C 1.821 178.023 176.117 0.142 0.000 1.189 68 I CA 1.036 62.469 61.300 0.223 0.000 1.462 68 I CB -0.550 37.583 38.000 0.222 0.000 1.092 68 I HN 0.149 nan 8.210 nan 0.000 0.442 69 I N -1.033 119.607 120.570 0.117 0.000 3.684 69 I HA 0.196 4.362 4.170 -0.006 0.000 0.304 69 I C 0.857 177.017 176.117 0.071 0.000 1.278 69 I CA -0.206 61.146 61.300 0.087 0.000 1.272 69 I CB -0.379 37.665 38.000 0.073 0.000 1.029 69 I HN 0.070 nan 8.210 nan 0.000 0.458 70 K N 2.188 122.633 120.400 0.075 0.000 2.132 70 K HA 0.263 4.580 4.320 -0.006 0.000 0.240 70 K C 0.036 176.673 176.600 0.062 0.000 1.036 70 K CA -0.497 55.826 56.287 0.060 0.000 0.888 70 K CB 0.544 33.079 32.500 0.058 0.000 1.071 70 K HN 0.121 nan 8.250 nan 0.000 0.502 71 K N 1.183 121.613 120.400 0.050 0.000 2.380 71 K HA -0.023 4.294 4.320 -0.006 0.000 0.267 71 K C -1.850 174.783 176.600 0.055 0.000 0.990 71 K CA -1.143 55.172 56.287 0.047 0.000 0.946 71 K CB 0.070 32.592 32.500 0.037 0.000 0.937 71 K HN 0.262 nan 8.250 nan 0.000 0.491 72 P HA -0.218 nan 4.420 nan 0.000 0.216 72 P C 1.086 178.418 177.300 0.053 0.000 1.150 72 P CA 1.413 64.546 63.100 0.055 0.000 0.837 72 P CB 0.109 31.835 31.700 0.043 0.000 0.786 73 S N -0.980 114.745 115.700 0.043 0.000 2.474 73 S HA -0.071 4.396 4.470 -0.006 0.000 0.235 73 S C 1.420 176.045 174.600 0.043 0.000 0.997 73 S CA 0.938 59.161 58.200 0.038 0.000 0.949 73 S CB -0.757 62.461 63.200 0.029 0.000 0.766 73 S HN 0.208 nan 8.310 nan 0.000 0.517 74 K N 0.480 120.909 120.400 0.050 0.000 2.455 74 K HA 0.377 4.693 4.320 -0.006 0.000 0.206 74 K C 0.875 177.519 176.600 0.073 0.000 1.027 74 K CA 0.285 56.602 56.287 0.050 0.000 1.113 74 K CB 0.586 33.109 32.500 0.039 0.000 0.850 74 K HN 0.470 nan 8.250 nan 0.000 0.503 75 G N 0.760 109.622 108.800 0.105 0.000 2.179 75 G HA2 -0.209 3.747 3.960 -0.006 0.000 0.220 75 G HA3 -0.209 3.747 3.960 -0.006 0.000 0.220 75 G C 0.407 175.447 174.900 0.233 0.000 0.990 75 G CA -0.427 44.785 45.100 0.187 0.000 0.646 75 G HN 0.447 nan 8.290 nan 0.000 0.517 76 G N -0.190 108.698 108.800 0.146 0.000 2.491 76 G HA2 0.545 4.501 3.960 -0.006 0.000 0.238 76 G HA3 0.545 4.501 3.960 -0.006 0.000 0.238 76 G C 0.002 174.966 174.900 0.106 0.000 1.277 76 G CA 0.067 45.248 45.100 0.135 0.000 0.851 76 G HN 0.759 nan 8.290 nan 0.000 0.573 77 L N 0.483 121.762 121.223 0.093 0.000 2.371 77 L HA 0.412 4.749 4.340 -0.006 0.000 0.262 77 L C 0.518 177.430 176.870 0.071 0.000 1.006 77 L CA -0.813 54.049 54.840 0.037 0.000 0.818 77 L CB 2.540 44.560 42.059 -0.064 0.000 1.354 77 L HN 0.525 nan 8.230 nan 0.000 0.415 78 S N 0.058 115.825 115.700 0.110 0.000 2.650 78 S HA 0.081 4.548 4.470 -0.006 0.000 0.240 78 S C 0.429 175.220 174.600 0.317 0.000 1.007 78 S CA -0.357 57.956 58.200 0.189 0.000 0.984 78 S CB -0.192 63.120 63.200 0.187 0.000 0.910 78 S HN 0.757 nan 8.310 nan 0.000 0.509 79 N N 0.676 119.484 118.700 0.181 0.000 2.433 79 N HA 0.165 4.902 4.740 -0.006 0.000 0.270 79 N C -0.710 174.568 175.510 -0.388 0.000 1.354 79 N CA -0.091 52.989 53.050 0.051 0.000 0.889 79 N CB 0.423 38.961 38.487 0.086 0.000 1.285 79 N HN 0.041 nan 8.380 nan 0.000 0.503 80 V N 0.253 119.950 119.914 -0.362 0.000 2.686 80 V HA 0.555 4.672 4.120 -0.006 0.000 0.306 80 V C -0.916 174.861 176.094 -0.528 0.000 1.065 80 V CA -0.961 60.987 62.300 -0.588 0.000 0.894 80 V CB 2.151 33.700 31.823 -0.456 0.000 1.004 80 V HN 0.027 nan 8.190 nan 0.000 0.424 81 V N 5.136 124.667 119.914 -0.637 0.000 2.789 81 V HA 0.708 4.825 4.120 -0.006 0.000 0.311 81 V C -1.737 174.109 176.094 -0.413 0.000 1.073 81 V CA -0.470 61.629 62.300 -0.334 0.000 0.921 81 V CB 2.148 33.993 31.823 0.037 0.000 1.009 81 V HN 0.652 nan 8.190 nan 0.000 0.426 82 F N 4.927 124.910 119.950 0.054 0.000 2.411 82 F HA 0.618 5.142 4.527 -0.005 0.000 0.352 82 F C 0.202 176.045 175.800 0.072 0.000 1.123 82 F CA -0.727 57.308 58.000 0.060 0.000 1.044 82 F CB 1.851 40.895 39.000 0.073 0.000 1.135 82 F HN 0.218 nan 8.300 nan 0.000 0.461 83 V N 5.296 125.359 119.914 0.248 0.000 2.439 83 V HA 0.326 4.443 4.120 -0.006 0.000 0.282 83 V C 0.072 176.257 176.094 0.152 0.000 1.039 83 V CA -0.687 61.715 62.300 0.169 0.000 0.913 83 V CB 1.512 33.411 31.823 0.127 0.000 0.983 83 V HN 0.355 nan 8.190 nan 0.000 0.460 84 I N 4.976 125.623 120.570 0.128 0.000 2.287 84 I HA 0.710 4.876 4.170 -0.006 0.000 0.290 84 I C 0.420 176.586 176.117 0.083 0.000 1.069 84 I CA 0.194 61.554 61.300 0.099 0.000 1.237 84 I CB 0.189 38.246 38.000 0.096 0.000 1.418 84 I HN 0.784 nan 8.210 nan 0.000 0.481 85 A N 4.881 127.746 122.820 0.075 0.000 2.601 85 A HA 0.908 5.225 4.320 -0.006 0.000 0.291 85 A C -1.277 176.348 177.584 0.067 0.000 1.075 85 A CA -0.503 51.576 52.037 0.070 0.000 0.671 85 A CB 1.338 20.382 19.000 0.074 0.000 1.277 85 A HN 0.652 nan 8.150 nan 0.000 0.417 86 A N -0.205 122.656 122.820 0.068 0.000 2.330 86 A HA 0.779 5.095 4.320 -0.006 0.000 0.329 86 A C 1.196 178.828 177.584 0.080 0.000 1.135 86 A CA 0.189 52.273 52.037 0.078 0.000 0.817 86 A CB 0.810 19.861 19.000 0.085 0.000 1.269 86 A HN 2.394 nan 8.150 nan 0.000 0.469 87 A N 0.266 123.146 122.820 0.101 0.000 1.986 87 A HA -0.135 4.182 4.320 -0.006 0.000 0.220 87 A C 1.415 179.014 177.584 0.025 0.000 1.171 87 A CA 2.307 54.393 52.037 0.081 0.000 0.640 87 A CB -0.562 18.525 19.000 0.145 0.000 0.811 87 A HN 0.844 nan 8.150 nan 0.000 0.451 88 E N -0.630 119.593 120.200 0.038 0.000 2.427 88 E HA 0.087 4.434 4.350 -0.006 0.000 0.196 88 E C 0.665 177.268 176.600 0.005 0.000 1.028 88 E CA 0.824 57.213 56.400 -0.019 0.000 0.864 88 E CB 0.107 29.819 29.700 0.019 0.000 0.813 88 E HN 0.311 nan 8.360 nan 0.000 0.514 89 S N 0.384 116.103 115.700 0.032 0.000 2.440 89 S HA 0.293 4.760 4.470 -0.006 0.000 0.142 89 S C -0.801 173.832 174.600 0.054 0.000 1.578 89 S CA -0.577 57.647 58.200 0.040 0.000 1.260 89 S CB -0.433 62.791 63.200 0.040 0.000 1.407 89 S HN 0.049 nan 8.310 nan 0.000 0.392 90 L N 3.164 124.421 121.223 0.056 0.000 2.397 90 L HA 0.435 4.772 4.340 -0.006 0.000 0.271 90 L C -2.008 174.912 176.870 0.084 0.000 1.148 90 L CA -1.935 52.944 54.840 0.065 0.000 0.825 90 L CB 0.275 42.368 42.059 0.057 0.000 1.117 90 L HN 0.325 nan 8.230 nan 0.000 0.456 91 P HA -0.034 nan 4.420 nan 0.000 0.271 91 P C 0.291 177.670 177.300 0.131 0.000 1.220 91 P CA -0.165 63.001 63.100 0.111 0.000 0.768 91 P CB 0.361 32.116 31.700 0.091 0.000 0.848 92 F N 3.468 123.431 119.950 0.021 0.000 2.192 92 F HA -0.230 4.293 4.527 -0.006 0.000 0.301 92 F C 1.595 177.404 175.800 0.014 0.000 1.079 92 F CA 1.763 59.772 58.000 0.015 0.000 1.303 92 F CB -0.184 38.823 39.000 0.011 0.000 1.024 92 F HN 0.307 nan 8.300 nan 0.000 0.494 93 E N 0.290 120.502 120.200 0.021 0.000 2.265 93 E HA -0.114 4.233 4.350 -0.006 0.000 0.196 93 E C 1.812 178.343 176.600 -0.115 0.000 0.996 93 E CA 0.964 57.327 56.400 -0.061 0.000 0.832 93 E CB -0.292 29.432 29.700 0.040 0.000 0.756 93 E HN 0.470 nan 8.360 nan 0.000 0.491 94 L N 0.458 121.629 121.223 -0.087 0.000 2.611 94 L HA 0.107 4.444 4.340 -0.006 0.000 0.229 94 L C 0.338 177.140 176.870 -0.114 0.000 1.137 94 L CA -0.086 54.715 54.840 -0.065 0.000 0.901 94 L CB -0.028 42.027 42.059 -0.006 0.000 1.098 94 L HN -0.088 nan 8.230 nan 0.000 0.456 95 K N 1.459 121.725 120.400 -0.224 0.000 2.451 95 K HA -0.053 4.264 4.320 -0.006 0.000 0.280 95 K C 0.532 177.010 176.600 -0.204 0.000 1.020 95 K CA 0.118 56.264 56.287 -0.235 0.000 1.008 95 K CB 0.265 32.524 32.500 -0.403 0.000 0.917 95 K HN -0.007 nan 8.250 nan 0.000 0.478 96 N N 2.150 120.745 118.700 -0.175 0.000 2.747 96 N HA -0.226 4.511 4.740 -0.006 0.000 0.249 96 N C -0.081 175.350 175.510 -0.133 0.000 1.107 96 N CA 0.634 53.562 53.050 -0.204 0.000 0.707 96 N CB -1.112 37.229 38.487 -0.243 0.000 1.054 96 N HN 0.725 nan 8.380 nan 0.000 0.555 97 I N -1.547 118.970 120.570 -0.089 0.000 3.790 97 I HA 0.316 4.482 4.170 -0.006 0.000 0.305 97 I C 0.705 176.809 176.117 -0.023 0.000 1.253 97 I CA 0.480 61.747 61.300 -0.054 0.000 1.355 97 I CB 0.020 37.995 38.000 -0.042 0.000 1.137 97 I HN 0.341 nan 8.210 nan 0.000 0.435 98 A N 0.794 123.605 122.820 -0.015 0.000 2.328 98 A HA 0.188 4.505 4.320 -0.006 0.000 0.284 98 A C 0.467 178.070 177.584 0.033 0.000 1.160 98 A CA -0.375 51.663 52.037 0.003 0.000 0.818 98 A CB 0.213 19.207 19.000 -0.010 0.000 1.087 98 A HN 0.351 nan 8.150 nan 0.000 0.504 99 D N 0.628 121.056 120.400 0.048 0.000 2.289 99 D HA 0.015 4.652 4.640 -0.006 0.000 0.207 99 D C 0.420 176.806 176.300 0.143 0.000 0.966 99 D CA 1.579 55.630 54.000 0.085 0.000 0.868 99 D CB 0.232 41.076 40.800 0.072 0.000 0.943 99 D HN 0.636 nan 8.370 nan 0.000 0.514 100 S N -0.244 115.545 115.700 0.148 0.000 2.565 100 S HA 0.626 5.093 4.470 -0.006 0.000 0.269 100 S C -0.940 173.702 174.600 0.070 0.000 1.153 100 S CA -0.997 57.346 58.200 0.239 0.000 0.835 100 S CB 2.598 66.036 63.200 0.397 0.000 1.122 100 S HN 0.118 nan 8.310 nan 0.000 0.462 101 I N 1.336 121.980 120.570 0.124 0.000 2.692 101 I HA 0.697 4.863 4.170 -0.006 0.000 0.293 101 I C -1.365 174.873 176.117 0.202 0.000 1.200 101 I CA -0.241 61.054 61.300 -0.008 0.000 1.036 101 I CB 2.117 40.188 38.000 0.119 0.000 1.258 101 I HN 1.072 nan 8.210 nan 0.000 0.421 102 S N 7.089 122.900 115.700 0.186 0.000 2.542 102 S HA 0.744 5.210 4.470 -0.006 0.000 0.293 102 S C -0.892 173.865 174.600 0.262 0.000 1.089 102 S CA -0.731 57.656 58.200 0.313 0.000 0.961 102 S CB 1.879 65.321 63.200 0.403 0.000 1.062 102 S HN 0.521 nan 8.310 nan 0.000 0.483 103 I N 2.470 123.218 120.570 0.296 0.000 2.420 103 I HA 0.348 4.514 4.170 -0.006 0.000 0.282 103 I C -1.197 174.948 176.117 0.047 0.000 1.019 103 I CA -0.597 60.780 61.300 0.129 0.000 1.130 103 I CB 1.316 39.303 38.000 -0.022 0.000 1.262 103 I HN 0.471 nan 8.210 nan 0.000 0.454 104 L N 6.967 128.178 121.223 -0.020 0.000 2.305 104 L HA 0.491 4.828 4.340 -0.006 0.000 0.284 104 L C -0.524 176.271 176.870 -0.124 0.000 1.013 104 L CA -0.795 53.907 54.840 -0.230 0.000 0.819 104 L CB 0.737 42.698 42.059 -0.164 0.000 1.227 104 L HN 0.522 nan 8.230 nan 0.000 0.417 105 F N 2.079 122.036 119.950 0.012 0.000 3.027 105 F HA -0.178 4.346 4.527 -0.006 0.000 0.276 105 F C -1.779 174.036 175.800 0.024 0.000 0.967 105 F CA -0.641 57.416 58.000 0.094 0.000 0.929 105 F CB -2.000 37.092 39.000 0.154 0.000 0.873 105 F HN 0.362 nan 8.300 nan 0.000 0.787 106 P HA 0.170 nan 4.420 nan 0.000 0.272 106 P C -0.100 177.286 177.300 0.145 0.000 1.230 106 P CA 0.166 63.266 63.100 -0.000 0.000 0.788 106 P CB 0.937 32.628 31.700 -0.014 0.000 0.949 107 W N -0.086 121.217 121.300 0.005 0.000 3.060 107 W HA 0.638 5.296 4.660 -0.003 0.000 0.346 107 W C 0.334 176.815 176.519 -0.062 0.000 1.194 107 W CA -0.467 56.878 57.345 -0.000 0.000 1.105 107 W CB -0.671 28.767 29.460 -0.037 0.000 1.487 107 W HN 0.885 nan 8.180 nan 0.000 0.592 108 G N 0.937 109.856 108.800 0.197 0.000 2.614 108 G HA2 -0.348 3.609 3.960 -0.006 0.000 0.303 108 G HA3 -0.348 3.609 3.960 -0.006 0.000 0.303 108 G C 1.073 175.936 174.900 -0.062 0.000 1.270 108 G CA 3.128 48.224 45.100 -0.008 0.000 0.988 108 G HN 1.627 nan 8.290 nan 0.000 0.551 109 T N -1.187 113.273 114.554 -0.157 0.000 2.788 109 T HA -0.017 4.330 4.350 -0.006 0.000 0.268 109 T C 2.500 176.719 174.700 -0.801 0.000 1.044 109 T CA 2.368 64.209 62.100 -0.431 0.000 1.139 109 T CB -0.188 68.452 68.868 -0.381 0.000 0.867 109 T HN 1.100 nan 8.240 nan 0.000 0.454 110 L N 0.700 121.672 121.223 -0.419 0.000 2.046 110 L HA 0.163 4.499 4.340 -0.006 0.000 0.208 110 L C 2.323 179.105 176.870 -0.147 0.000 1.077 110 L CA 1.431 56.120 54.840 -0.253 0.000 0.747 110 L CB -1.106 40.937 42.059 -0.027 0.000 0.896 110 L HN 0.326 nan 8.230 nan 0.000 0.432 111 L N -0.353 120.834 121.223 -0.059 0.000 2.046 111 L HA -0.203 4.134 4.340 -0.006 0.000 0.208 111 L C 2.363 179.238 176.870 0.008 0.000 1.077 111 L CA 1.787 56.637 54.840 0.017 0.000 0.747 111 L CB -0.716 41.411 42.059 0.114 0.000 0.896 111 L HN 0.398 nan 8.230 nan 0.000 0.432 112 E N -1.398 118.764 120.200 -0.064 0.000 2.110 112 E HA -0.246 4.100 4.350 -0.006 0.000 0.193 112 E C 2.093 178.748 176.600 0.092 0.000 0.988 112 E CA 1.480 57.875 56.400 -0.008 0.000 0.804 112 E CB -0.274 29.386 29.700 -0.066 0.000 0.745 112 E HN 0.537 nan 8.360 nan 0.000 0.458 113 Y N 0.070 120.388 120.300 0.030 0.000 2.224 113 Y HA -0.162 4.385 4.550 -0.006 0.000 0.289 113 Y C 2.298 178.182 175.900 -0.027 0.000 1.146 113 Y CA 0.321 58.421 58.100 -0.001 0.000 1.182 113 Y CB -0.867 37.572 38.460 -0.034 0.000 0.983 113 Y HN -0.090 nan 8.280 nan 0.000 0.524 114 V N 0.836 120.799 119.914 0.082 0.000 2.379 114 V HA -0.224 3.893 4.120 -0.006 0.000 0.245 114 V C 2.205 178.435 176.094 0.226 0.000 1.044 114 V CA 1.899 64.172 62.300 -0.046 0.000 1.036 114 V CB -0.642 31.046 31.823 -0.225 0.000 0.664 114 V HN 0.509 nan 8.190 nan 0.000 0.453 115 I N -2.049 118.693 120.570 0.286 0.000 2.852 115 I HA 0.008 4.175 4.170 -0.006 0.000 0.264 115 I C 2.323 178.761 176.117 0.535 0.000 1.179 115 I CA 1.226 62.814 61.300 0.480 0.000 1.480 115 I CB -0.466 37.730 38.000 0.326 0.000 1.111 115 I HN 0.145 nan 8.210 nan 0.000 0.441 116 K N 2.320 122.930 120.400 0.350 0.000 1.991 116 K HA -0.016 4.301 4.320 -0.006 0.000 0.212 116 K C -1.377 175.452 176.600 0.381 0.000 1.049 116 K CA 1.188 57.655 56.287 0.301 0.000 0.932 116 K CB -1.035 31.585 32.500 0.201 0.000 0.717 116 K HN 0.359 nan 8.250 nan 0.000 0.441 117 P HA 0.075 nan 4.420 nan 0.000 0.283 117 P C -1.355 176.020 177.300 0.126 0.000 1.271 117 P CA -0.497 62.725 63.100 0.203 0.000 0.841 117 P CB 0.616 32.362 31.700 0.078 0.000 1.122 118 N N 1.486 120.257 118.700 0.118 0.000 2.402 118 N HA 0.032 4.768 4.740 -0.006 0.000 0.252 118 N C 1.189 176.695 175.510 -0.007 0.000 1.118 118 N CA -0.014 53.070 53.050 0.056 0.000 0.945 118 N CB 0.220 38.727 38.487 0.034 0.000 1.147 118 N HN 0.395 nan 8.380 nan 0.000 0.495 119 R N 3.407 123.906 120.500 -0.001 0.000 2.081 119 R HA -0.114 4.223 4.340 -0.006 0.000 0.235 119 R C 0.398 176.684 176.300 -0.025 0.000 1.131 119 R CA 1.447 57.543 56.100 -0.007 0.000 0.960 119 R CB 0.162 30.460 30.300 -0.004 0.000 0.856 119 R HN 0.554 nan 8.270 nan 0.000 0.436 120 D N 0.601 120.973 120.400 -0.046 0.000 2.117 120 D HA -0.153 4.484 4.640 -0.006 0.000 0.197 120 D C 1.981 178.229 176.300 -0.086 0.000 0.987 120 D CA 1.051 55.016 54.000 -0.058 0.000 0.829 120 D CB -0.045 40.717 40.800 -0.063 0.000 0.961 120 D HN 0.238 nan 8.370 nan 0.000 0.460 121 I N 1.043 121.516 120.570 -0.162 0.000 2.202 121 I HA -0.169 3.998 4.170 -0.006 0.000 0.242 121 I C 2.607 178.673 176.117 -0.086 0.000 1.091 121 I CA 0.711 61.879 61.300 -0.219 0.000 1.368 121 I CB -1.048 36.629 38.000 -0.538 0.000 1.058 121 I HN 0.041 nan 8.210 nan 0.000 0.410 122 L N -0.076 121.125 121.223 -0.036 0.000 2.141 122 L HA -0.181 4.155 4.340 -0.006 0.000 0.209 122 L C 2.717 179.702 176.870 0.191 0.000 1.094 122 L CA 1.066 55.963 54.840 0.096 0.000 0.763 122 L CB -0.550 41.560 42.059 0.085 0.000 0.908 122 L HN 0.247 nan 8.230 nan 0.000 0.437 123 S N 0.311 116.048 115.700 0.062 0.000 2.368 123 S HA -0.157 4.310 4.470 -0.006 0.000 0.225 123 S C 1.768 176.373 174.600 0.008 0.000 1.030 123 S CA 1.485 59.686 58.200 0.002 0.000 0.999 123 S CB -0.133 63.053 63.200 -0.023 0.000 0.844 123 S HN 0.466 nan 8.310 nan 0.000 0.459 124 N N 0.941 119.652 118.700 0.018 0.000 2.270 124 N HA -0.013 4.723 4.740 -0.006 0.000 0.181 124 N C 1.730 177.274 175.510 0.056 0.000 1.016 124 N CA 1.087 54.154 53.050 0.028 0.000 0.870 124 N CB -0.675 37.818 38.487 0.010 0.000 0.979 124 N HN 0.271 nan 8.380 nan 0.000 0.431 125 V N 1.573 121.543 119.914 0.093 0.000 2.343 125 V HA -0.164 3.953 4.120 -0.006 0.000 0.247 125 V C 2.411 178.617 176.094 0.187 0.000 1.051 125 V CA 1.759 64.155 62.300 0.160 0.000 1.036 125 V CB -0.962 30.985 31.823 0.206 0.000 0.654 125 V HN 0.274 nan 8.190 nan 0.000 0.451 126 A N -0.333 122.554 122.820 0.112 0.000 1.972 126 A HA -0.252 4.065 4.320 -0.006 0.000 0.219 126 A C 1.926 179.513 177.584 0.005 0.000 1.169 126 A CA 1.891 53.800 52.037 -0.213 0.000 0.635 126 A CB -0.600 17.974 19.000 -0.709 0.000 0.810 126 A HN 0.523 nan 8.150 nan 0.000 0.446 127 D N -0.022 120.411 120.400 0.055 0.000 2.263 127 D HA -0.082 4.555 4.640 -0.006 0.000 0.208 127 D C 1.666 177.995 176.300 0.049 0.000 0.971 127 D CA 0.718 54.789 54.000 0.119 0.000 0.867 127 D CB -0.203 40.638 40.800 0.069 0.000 0.929 127 D HN 0.513 nan 8.370 nan 0.000 0.492 128 L N -0.244 121.007 121.223 0.048 0.000 2.376 128 L HA 0.075 4.412 4.340 -0.006 0.000 0.219 128 L C 1.142 178.015 176.870 0.006 0.000 1.133 128 L CA 0.072 54.921 54.840 0.015 0.000 0.816 128 L CB -0.205 41.878 42.059 0.040 0.000 0.933 128 L HN -0.095 nan 8.230 nan 0.000 0.449 129 A N 0.059 122.908 122.820 0.049 0.000 2.320 129 A HA 0.499 4.816 4.320 -0.006 0.000 0.334 129 A C -0.129 177.448 177.584 -0.011 0.000 1.147 129 A CA -0.637 51.430 52.037 0.050 0.000 0.820 129 A CB 0.766 19.825 19.000 0.099 0.000 1.218 129 A HN 0.032 nan 8.150 nan 0.000 0.482 130 K N 0.919 121.310 120.400 -0.014 0.000 2.168 130 K HA 0.176 4.493 4.320 -0.006 0.000 0.258 130 K C 0.063 176.700 176.600 0.061 0.000 1.010 130 K CA -0.519 55.732 56.287 -0.061 0.000 0.929 130 K CB 0.677 33.160 32.500 -0.029 0.000 0.998 130 K HN 0.696 nan 8.250 nan 0.000 0.479 131 K N 2.124 122.549 120.400 0.043 0.000 2.504 131 K HA -0.175 4.141 4.320 -0.006 0.000 0.278 131 K C -0.364 176.303 176.600 0.110 0.000 1.025 131 K CA 0.763 57.133 56.287 0.138 0.000 1.093 131 K CB 0.212 32.761 32.500 0.081 0.000 0.873 131 K HN 0.524 nan 8.250 nan 0.000 0.483 132 E N -0.461 119.814 120.200 0.126 0.000 3.286 132 E HA -0.222 4.124 4.350 -0.006 0.000 0.292 132 E C -0.535 176.221 176.600 0.259 0.000 0.928 132 E CA 1.170 57.657 56.400 0.146 0.000 0.982 132 E CB -1.979 27.751 29.700 0.050 0.000 1.500 132 E HN 0.750 nan 8.360 nan 0.000 0.441 133 A N 0.950 123.903 122.820 0.222 0.000 2.520 133 A HA 0.075 4.392 4.320 -0.006 0.000 0.235 133 A C 0.500 178.263 177.584 0.297 0.000 1.065 133 A CA 0.277 52.458 52.037 0.240 0.000 0.764 133 A CB 0.133 19.236 19.000 0.172 0.000 1.002 133 A HN 0.317 nan 8.150 nan 0.000 0.502 134 H N 0.904 120.060 119.070 0.143 0.000 2.707 134 H HA 0.438 4.991 4.556 -0.006 0.000 0.359 134 H C -0.841 174.528 175.328 0.070 0.000 1.113 134 H CA 0.757 56.745 56.048 -0.099 0.000 1.422 134 H CB 0.500 30.190 29.762 -0.120 0.000 1.443 134 H HN 0.593 nan 8.280 nan 0.000 0.591 135 F N 1.657 121.161 119.950 -0.743 0.000 2.599 135 F HA 0.478 5.001 4.527 -0.006 0.000 0.311 135 F C -1.577 173.807 175.800 -0.693 0.000 1.076 135 F CA -1.029 56.690 58.000 -0.468 0.000 0.937 135 F CB 1.528 40.365 39.000 -0.271 0.000 1.282 135 F HN 0.544 nan 8.300 nan 0.000 0.460 136 E N 2.133 122.152 120.200 -0.301 0.000 2.308 136 E HA 0.578 4.925 4.350 -0.006 0.000 0.275 136 E C -2.307 174.298 176.600 0.008 0.000 0.890 136 E CA -0.857 55.346 56.400 -0.329 0.000 0.754 136 E CB 2.385 32.034 29.700 -0.084 0.000 1.207 136 E HN 0.435 nan 8.360 nan 0.000 0.426 137 F N 1.499 121.445 119.950 -0.005 0.000 2.449 137 F HA 0.429 4.953 4.527 -0.005 0.000 0.342 137 F C -0.496 175.222 175.800 -0.136 0.000 1.127 137 F CA -1.487 56.475 58.000 -0.063 0.000 0.975 137 F CB 2.024 40.973 39.000 -0.085 0.000 1.146 137 F HN 0.290 nan 8.300 nan 0.000 0.444 138 V N 2.883 122.786 119.914 -0.018 0.000 2.378 138 V HA 0.650 4.767 4.120 -0.006 0.000 0.288 138 V C -0.166 175.827 176.094 -0.168 0.000 1.016 138 V CA -0.605 61.590 62.300 -0.174 0.000 0.840 138 V CB 1.689 33.248 31.823 -0.440 0.000 0.994 138 V HN 0.872 nan 8.190 nan 0.000 0.431 139 T N 0.689 115.278 114.554 0.058 0.000 2.907 139 T HA 0.854 5.201 4.350 -0.006 0.000 0.292 139 T C -0.487 174.401 174.700 0.312 0.000 1.043 139 T CA -0.760 61.448 62.100 0.179 0.000 1.003 139 T CB 2.278 71.257 68.868 0.184 0.000 1.084 139 T HN 0.683 nan 8.240 nan 0.000 0.483 140 T N 0.195 114.905 114.554 0.261 0.000 2.827 140 T HA 0.469 4.816 4.350 -0.006 0.000 0.328 140 T C -1.861 172.901 174.700 0.103 0.000 1.598 140 T CA -0.716 61.449 62.100 0.109 0.000 1.043 140 T CB 0.741 69.626 68.868 0.029 0.000 1.447 140 T HN 0.542 nan 8.240 nan 0.000 0.491 141 Y N 2.015 122.416 120.300 0.168 0.000 2.425 141 Y HA 0.281 4.828 4.550 -0.005 0.000 0.331 141 Y C 2.098 178.137 175.900 0.233 0.000 1.157 141 Y CA 0.053 58.260 58.100 0.177 0.000 1.372 141 Y CB 0.856 39.376 38.460 0.101 0.000 1.253 141 Y HN 0.651 nan 8.280 nan 0.000 0.536 142 S N 0.955 116.962 115.700 0.512 0.000 2.383 142 S HA -0.089 4.378 4.470 -0.006 0.000 0.227 142 S C -0.032 174.841 174.600 0.456 0.000 1.026 142 S CA 1.532 60.116 58.200 0.640 0.000 0.981 142 S CB -0.306 63.325 63.200 0.718 0.000 0.818 142 S HN 0.876 nan 8.310 nan 0.000 0.472 143 D N -1.695 118.890 120.400 0.308 0.000 2.692 143 D HA 0.242 4.879 4.640 -0.006 0.000 0.290 143 D C 0.607 176.953 176.300 0.076 0.000 1.281 143 D CA -0.053 54.059 54.000 0.187 0.000 0.804 143 D CB 0.327 41.252 40.800 0.207 0.000 1.331 143 D HN -0.035 nan 8.370 nan 0.000 0.432 144 S N -1.074 114.607 115.700 -0.033 0.000 2.399 144 S HA -0.216 4.250 4.470 -0.006 0.000 0.231 144 S C 1.620 176.111 174.600 -0.181 0.000 1.022 144 S CA 0.823 58.925 58.200 -0.163 0.000 0.983 144 S CB -0.850 62.199 63.200 -0.252 0.000 0.803 144 S HN 0.500 nan 8.310 nan 0.000 0.480 145 Y N 2.138 122.411 120.300 -0.044 0.000 2.200 145 Y HA 0.027 4.574 4.550 -0.004 0.000 0.290 145 Y C 2.773 178.631 175.900 -0.070 0.000 1.137 145 Y CA 1.164 59.229 58.100 -0.059 0.000 1.163 145 Y CB -0.622 37.809 38.460 -0.049 0.000 0.988 145 Y HN 0.457 nan 8.280 nan 0.000 0.518 146 E N 0.460 120.729 120.200 0.116 0.000 2.077 146 E HA -0.266 4.081 4.350 -0.006 0.000 0.193 146 E C 2.151 178.744 176.600 -0.011 0.000 0.989 146 E CA 1.321 57.763 56.400 0.071 0.000 0.800 146 E CB -0.126 29.656 29.700 0.137 0.000 0.746 146 E HN 0.591 nan 8.360 nan 0.000 0.452 147 E N 0.032 120.124 120.200 -0.180 0.000 2.058 147 E HA -0.249 4.097 4.350 -0.006 0.000 0.194 147 E C 1.949 178.329 176.600 -0.367 0.000 0.997 147 E CA 1.296 57.301 56.400 -0.659 0.000 0.801 147 E CB -0.229 28.924 29.700 -0.910 0.000 0.746 147 E HN 0.362 nan 8.360 nan 0.000 0.450 148 A N 1.123 123.819 122.820 -0.206 0.000 1.933 148 A HA -0.199 4.118 4.320 -0.006 0.000 0.218 148 A C 2.022 179.568 177.584 -0.065 0.000 1.175 148 A CA 1.526 53.491 52.037 -0.120 0.000 0.628 148 A CB -0.450 18.512 19.000 -0.064 0.000 0.814 148 A HN 0.271 nan 8.150 nan 0.000 0.444 149 E N -0.027 120.154 120.200 -0.030 0.000 2.047 149 E HA -0.145 4.202 4.350 -0.006 0.000 0.191 149 E C 2.052 178.642 176.600 -0.016 0.000 0.987 149 E CA 1.033 57.425 56.400 -0.014 0.000 0.799 149 E CB -0.363 29.333 29.700 -0.006 0.000 0.752 149 E HN 0.559 nan 8.360 nan 0.000 0.449 150 I N 1.398 121.964 120.570 -0.007 0.000 2.226 150 I HA -0.231 3.936 4.170 -0.006 0.000 0.245 150 I C 2.472 178.585 176.117 -0.006 0.000 1.100 150 I CA 1.155 62.470 61.300 0.024 0.000 1.374 150 I CB -1.002 37.070 38.000 0.121 0.000 1.057 150 I HN 0.103 nan 8.210 nan 0.000 0.413 151 K N 1.409 121.781 120.400 -0.047 0.000 2.057 151 K HA -0.215 4.101 4.320 -0.006 0.000 0.207 151 K C 2.250 178.824 176.600 -0.045 0.000 1.049 151 K CA 1.380 57.631 56.287 -0.060 0.000 0.931 151 K CB -0.043 32.396 32.500 -0.101 0.000 0.714 151 K HN 0.101 nan 8.250 nan 0.000 0.440 152 K N 0.765 121.141 120.400 -0.039 0.000 2.147 152 K HA -0.139 4.178 4.320 -0.006 0.000 0.205 152 K C 1.698 178.287 176.600 -0.019 0.000 1.049 152 K CA 1.292 57.562 56.287 -0.028 0.000 0.936 152 K CB 0.069 32.555 32.500 -0.022 0.000 0.722 152 K HN 0.116 nan 8.250 nan 0.000 0.446 153 R N -0.805 119.687 120.500 -0.015 0.000 2.313 153 R HA 0.023 4.360 4.340 -0.006 0.000 0.199 153 R C 0.744 177.041 176.300 -0.006 0.000 0.958 153 R CA 0.542 56.638 56.100 -0.007 0.000 1.047 153 R CB 0.213 30.513 30.300 -0.000 0.000 0.955 153 R HN 0.477 nan 8.270 nan 0.000 0.481 154 G N 1.023 109.814 108.800 -0.016 0.000 2.160 154 G HA2 -0.275 3.681 3.960 -0.006 0.000 0.244 154 G HA3 -0.275 3.681 3.960 -0.006 0.000 0.244 154 G C -0.058 174.827 174.900 -0.024 0.000 1.022 154 G CA -0.205 44.883 45.100 -0.021 0.000 0.741 154 G HN 0.157 nan 8.290 nan 0.000 0.508 155 L N 0.551 121.760 121.223 -0.024 0.000 2.399 155 L HA 0.507 4.843 4.340 -0.006 0.000 0.266 155 L C -1.406 175.397 176.870 -0.112 0.000 1.114 155 L CA -2.129 52.690 54.840 -0.034 0.000 0.804 155 L CB 0.638 42.701 42.059 0.007 0.000 1.146 155 L HN -0.079 nan 8.230 nan 0.000 0.451 156 P HA 0.090 nan 4.420 nan 0.000 0.267 156 P C -0.879 176.151 177.300 -0.450 0.000 1.200 156 P CA -0.141 62.650 63.100 -0.516 0.000 0.772 156 P CB 0.355 31.366 31.700 -1.148 0.000 0.855 157 L N 2.606 123.583 121.223 -0.409 0.000 2.349 157 L HA 0.193 4.530 4.340 -0.006 0.000 0.275 157 L C 0.683 177.328 176.870 -0.375 0.000 1.115 157 L CA -0.586 54.131 54.840 -0.204 0.000 0.820 157 L CB 0.063 42.054 42.059 -0.114 0.000 1.135 157 L HN 0.235 nan 8.230 nan 0.000 0.445 158 L N 3.896 124.960 121.223 -0.264 0.000 2.597 158 L HA 0.083 4.420 4.340 -0.006 0.000 0.271 158 L C 0.370 176.855 176.870 -0.642 0.000 1.157 158 L CA 0.383 54.883 54.840 -0.566 0.000 0.928 158 L CB 0.004 41.746 42.059 -0.528 0.000 1.216 158 L HN 0.804 nan 8.230 nan 0.000 0.481 159 S N 1.767 116.842 115.700 -1.042 0.000 2.570 159 S HA 0.270 4.736 4.470 -0.006 0.000 0.270 159 S C 0.257 174.307 174.600 -0.917 0.000 1.149 159 S CA -1.004 56.686 58.200 -0.849 0.000 0.837 159 S CB 1.984 64.994 63.200 -0.317 0.000 1.124 159 S HN 0.587 nan 8.310 nan 0.000 0.465 160 K N 0.744 120.902 120.400 -0.402 0.000 2.057 160 K HA -0.021 4.295 4.320 -0.006 0.000 0.207 160 K C 2.160 178.710 176.600 -0.084 0.000 1.049 160 K CA 1.593 57.842 56.287 -0.063 0.000 0.931 160 K CB -0.853 31.757 32.500 0.183 0.000 0.714 160 K HN 0.743 nan 8.250 nan 0.000 0.440 161 A N 0.538 123.308 122.820 -0.084 0.000 1.917 161 A HA -0.232 4.085 4.320 -0.006 0.000 0.219 161 A C 2.102 179.637 177.584 -0.082 0.000 1.182 161 A CA 1.714 53.720 52.037 -0.052 0.000 0.633 161 A CB -1.006 17.977 19.000 -0.029 0.000 0.819 161 A HN 0.630 nan 8.150 nan 0.000 0.448 162 Y N -0.516 119.587 120.300 -0.329 0.000 2.145 162 Y HA -0.171 4.375 4.550 -0.005 0.000 0.286 162 Y C 1.821 177.513 175.900 -0.347 0.000 1.145 162 Y CA 1.638 59.502 58.100 -0.392 0.000 1.148 162 Y CB -0.534 37.548 38.460 -0.630 0.000 0.981 162 Y HN 0.255 nan 8.280 nan 0.000 0.507 163 F N -0.092 119.553 119.950 -0.507 0.000 2.365 163 F HA -0.097 4.426 4.527 -0.006 0.000 0.300 163 F C 2.017 177.698 175.800 -0.198 0.000 1.090 163 F CA 0.830 58.477 58.000 -0.588 0.000 1.408 163 F CB -0.859 37.889 39.000 -0.421 0.000 1.060 163 F HN 0.090 nan 8.300 nan 0.000 0.534 164 L N -0.500 120.731 121.223 0.013 0.000 2.492 164 L HA 0.015 4.352 4.340 -0.006 0.000 0.223 164 L C 1.322 178.205 176.870 0.022 0.000 1.132 164 L CA -0.022 54.843 54.840 0.042 0.000 0.850 164 L CB -0.610 41.469 42.059 0.033 0.000 0.966 164 L HN 0.054 nan 8.230 nan 0.000 0.454 165 S N -0.771 114.908 115.700 -0.035 0.000 2.568 165 S HA -0.008 4.458 4.470 -0.006 0.000 0.282 165 S C 1.133 175.748 174.600 0.025 0.000 1.338 165 S CA -0.609 57.583 58.200 -0.013 0.000 1.045 165 S CB 0.998 64.175 63.200 -0.038 0.000 0.873 165 S HN 0.109 nan 8.310 nan 0.000 0.516 166 E N 1.180 121.398 120.200 0.030 0.000 2.153 166 E HA -0.195 4.151 4.350 -0.006 0.000 0.194 166 E C 1.959 178.581 176.600 0.035 0.000 0.988 166 E CA 1.385 57.805 56.400 0.033 0.000 0.811 166 E CB -0.368 29.349 29.700 0.029 0.000 0.746 166 E HN 0.927 nan 8.360 nan 0.000 0.466 167 Q N -0.580 119.247 119.800 0.045 0.000 2.049 167 Q HA -0.173 4.163 4.340 -0.006 0.000 0.198 167 Q C 2.097 178.132 176.000 0.059 0.000 0.971 167 Q CA 1.005 56.843 55.803 0.059 0.000 0.833 167 Q CB -0.202 28.593 28.738 0.095 0.000 0.896 167 Q HN 0.260 nan 8.270 nan 0.000 0.434 168 Y N 1.452 121.683 120.300 -0.116 0.000 2.145 168 Y HA -0.236 4.311 4.550 -0.006 0.000 0.286 168 Y C 2.278 178.156 175.900 -0.037 0.000 1.145 168 Y CA 2.124 60.137 58.100 -0.145 0.000 1.148 168 Y CB -0.103 38.109 38.460 -0.414 0.000 0.981 168 Y HN 0.032 nan 8.280 nan 0.000 0.507 169 K N 0.007 120.423 120.400 0.027 0.000 2.063 169 K HA -0.213 4.104 4.320 -0.006 0.000 0.208 169 K C 2.195 178.764 176.600 -0.051 0.000 1.048 169 K CA 1.412 57.695 56.287 -0.007 0.000 0.928 169 K CB -0.426 32.104 32.500 0.050 0.000 0.713 169 K HN 0.373 nan 8.250 nan 0.000 0.442 170 A N 1.483 124.285 122.820 -0.030 0.000 1.898 170 A HA -0.154 4.162 4.320 -0.006 0.000 0.216 170 A C 1.894 179.448 177.584 -0.051 0.000 1.181 170 A CA 1.496 53.518 52.037 -0.026 0.000 0.620 170 A CB -0.396 18.602 19.000 -0.004 0.000 0.819 170 A HN 0.427 nan 8.150 nan 0.000 0.442 171 E N -0.096 120.057 120.200 -0.079 0.000 2.077 171 E HA -0.131 4.216 4.350 -0.006 0.000 0.193 171 E C 2.040 178.562 176.600 -0.131 0.000 0.989 171 E CA 0.878 57.224 56.400 -0.089 0.000 0.800 171 E CB -0.313 29.342 29.700 -0.075 0.000 0.746 171 E HN 0.582 nan 8.360 nan 0.000 0.452 172 L N 0.753 121.828 121.223 -0.245 0.000 2.046 172 L HA -0.165 4.171 4.340 -0.006 0.000 0.208 172 L C 2.753 179.608 176.870 -0.024 0.000 1.077 172 L CA 1.010 55.748 54.840 -0.170 0.000 0.747 172 L CB -0.497 41.401 42.059 -0.270 0.000 0.896 172 L HN 0.156 nan 8.230 nan 0.000 0.432 173 S N 0.299 115.973 115.700 -0.043 0.000 2.370 173 S HA -0.187 4.280 4.470 -0.006 0.000 0.226 173 S C 1.683 176.254 174.600 -0.049 0.000 1.033 173 S CA 1.582 59.764 58.200 -0.029 0.000 1.011 173 S CB -0.178 63.010 63.200 -0.021 0.000 0.852 173 S HN 0.451 nan 8.310 nan 0.000 0.457 174 N N 1.168 119.843 118.700 -0.043 0.000 2.364 174 N HA 0.027 4.764 4.740 -0.006 0.000 0.183 174 N C 1.490 176.971 175.510 -0.049 0.000 1.022 174 N CA 1.114 54.138 53.050 -0.043 0.000 0.883 174 N CB -0.477 37.992 38.487 -0.030 0.000 0.965 174 N HN 0.366 nan 8.380 nan 0.000 0.438 175 S N -1.127 114.557 115.700 -0.027 0.000 2.558 175 S HA 0.255 4.722 4.470 -0.006 0.000 0.217 175 S C 1.289 175.815 174.600 -0.123 0.000 0.975 175 S CA 0.457 58.656 58.200 -0.002 0.000 0.912 175 S CB 0.531 63.803 63.200 0.119 0.000 0.776 175 S HN 0.541 nan 8.310 nan 0.000 0.526 176 G N 0.978 109.655 108.800 -0.204 0.000 2.134 176 G HA2 -0.207 3.750 3.960 -0.006 0.000 0.209 176 G HA3 -0.207 3.750 3.960 -0.006 0.000 0.209 176 G C -0.245 174.262 174.900 -0.655 0.000 0.993 176 G CA -0.630 44.209 45.100 -0.436 0.000 0.669 176 G HN 0.401 nan 8.290 nan 0.000 0.519 177 F N 0.526 120.330 119.950 -0.244 0.000 2.449 177 F HA 0.607 5.130 4.527 -0.006 0.000 0.342 177 F C 0.703 176.438 175.800 -0.109 0.000 1.127 177 F CA -0.965 56.828 58.000 -0.346 0.000 0.975 177 F CB 1.657 40.192 39.000 -0.775 0.000 1.146 177 F HN 0.019 nan 8.300 nan 0.000 0.444 178 R N 4.975 125.606 120.500 0.219 0.000 2.204 178 R HA 0.468 4.804 4.340 -0.006 0.000 0.341 178 R C -0.624 175.867 176.300 0.317 0.000 1.035 178 R CA -0.437 55.791 56.100 0.212 0.000 0.887 178 R CB 0.330 30.722 30.300 0.152 0.000 1.114 178 R HN 0.715 nan 8.270 nan 0.000 0.473 179 I N 4.826 125.540 120.570 0.240 0.000 2.587 179 I HA -0.080 4.086 4.170 -0.006 0.000 0.284 179 I C 0.474 176.637 176.117 0.077 0.000 1.134 179 I CA 0.261 61.668 61.300 0.178 0.000 1.410 179 I CB 0.936 39.029 38.000 0.156 0.000 1.392 179 I HN 0.641 nan 8.210 nan 0.000 0.545 180 D N 3.343 123.738 120.400 -0.008 0.000 2.379 180 D HA 0.072 4.709 4.640 -0.006 0.000 0.218 180 D C -0.026 176.267 176.300 -0.012 0.000 1.006 180 D CA 0.795 54.800 54.000 0.007 0.000 0.893 180 D CB 0.379 41.190 40.800 0.017 0.000 1.019 180 D HN 0.550 nan 8.370 nan 0.000 0.503 181 D N -0.783 119.583 120.400 -0.057 0.000 2.736 181 D HA 0.377 5.014 4.640 -0.006 0.000 0.223 181 D C -1.670 174.607 176.300 -0.038 0.000 1.231 181 D CA -0.556 53.421 54.000 -0.039 0.000 0.818 181 D CB 2.232 43.001 40.800 -0.052 0.000 1.587 181 D HN -0.343 nan 8.370 nan 0.000 0.463 182 V N 3.188 123.106 119.914 0.008 0.000 2.525 182 V HA 0.524 4.641 4.120 -0.006 0.000 0.299 182 V C -0.525 175.604 176.094 0.059 0.000 1.034 182 V CA -0.724 61.600 62.300 0.041 0.000 0.863 182 V CB 1.795 33.675 31.823 0.094 0.000 0.999 182 V HN 0.457 nan 8.190 nan 0.000 0.423 183 K N 2.795 123.231 120.400 0.060 0.000 2.371 183 K HA 0.569 4.885 4.320 -0.006 0.000 0.251 183 K C -0.829 175.834 176.600 0.106 0.000 0.934 183 K CA -0.768 55.546 56.287 0.045 0.000 0.798 183 K CB 3.102 35.575 32.500 -0.044 0.000 1.204 183 K HN 0.735 nan 8.250 nan 0.000 0.427 184 E N 3.636 123.895 120.200 0.098 0.000 2.197 184 E HA 0.315 4.662 4.350 -0.006 0.000 0.281 184 E C -1.027 175.523 176.600 -0.082 0.000 0.995 184 E CA -0.425 55.997 56.400 0.036 0.000 0.808 184 E CB 0.745 30.507 29.700 0.104 0.000 1.093 184 E HN 0.362 nan 8.360 nan 0.000 0.394 185 L N 2.928 124.061 121.223 -0.150 0.000 2.286 185 L HA 0.501 4.838 4.340 -0.006 0.000 0.265 185 L C -0.336 176.570 176.870 0.060 0.000 1.012 185 L CA -1.101 53.653 54.840 -0.143 0.000 0.818 185 L CB 1.578 43.362 42.059 -0.458 0.000 1.337 185 L HN 0.642 nan 8.230 nan 0.000 0.438 186 D N -2.001 118.458 120.400 0.098 0.000 2.525 186 D HA 0.203 4.840 4.640 -0.006 0.000 0.249 186 D C 0.184 176.575 176.300 0.151 0.000 1.072 186 D CA -0.765 53.345 54.000 0.183 0.000 1.067 186 D CB 0.527 41.378 40.800 0.085 0.000 1.282 186 D HN 0.354 nan 8.370 nan 0.000 0.587 187 N N -0.505 118.301 118.700 0.177 0.000 2.205 187 N HA -0.211 4.525 4.740 -0.006 0.000 0.186 187 N C 1.149 176.571 175.510 -0.148 0.000 1.015 187 N CA 1.115 54.176 53.050 0.018 0.000 0.862 187 N CB 0.060 38.560 38.487 0.022 0.000 0.986 187 N HN 0.512 nan 8.380 nan 0.000 0.429 188 E N 0.936 121.088 120.200 -0.080 0.000 2.110 188 E HA -0.190 4.156 4.350 -0.006 0.000 0.193 188 E C 1.795 178.345 176.600 -0.085 0.000 0.988 188 E CA 0.916 57.249 56.400 -0.111 0.000 0.804 188 E CB -0.390 29.278 29.700 -0.053 0.000 0.745 188 E HN 0.474 nan 8.360 nan 0.000 0.458 189 Y N -0.120 120.099 120.300 -0.134 0.000 2.165 189 Y HA -0.191 4.356 4.550 -0.006 0.000 0.286 189 Y C 1.846 177.699 175.900 -0.078 0.000 1.155 189 Y CA 1.738 59.778 58.100 -0.101 0.000 1.164 189 Y CB -0.326 38.096 38.460 -0.063 0.000 0.978 189 Y HN -0.050 nan 8.280 nan 0.000 0.513 190 V N 1.301 121.060 119.914 -0.259 0.000 2.759 190 V HA -0.258 3.858 4.120 -0.006 0.000 0.256 190 V C 2.046 178.031 176.094 -0.181 0.000 1.080 190 V CA 1.995 64.144 62.300 -0.251 0.000 1.101 190 V CB -0.656 30.828 31.823 -0.566 0.000 0.698 190 V HN 0.381 nan 8.190 nan 0.000 0.477 191 K N 0.077 120.313 120.400 -0.274 0.000 2.360 191 K HA -0.207 4.110 4.320 -0.006 0.000 0.201 191 K C 2.081 178.585 176.600 -0.160 0.000 1.046 191 K CA 1.131 57.280 56.287 -0.229 0.000 0.940 191 K CB -0.186 32.126 32.500 -0.313 0.000 0.748 191 K HN 0.590 nan 8.250 nan 0.000 0.465 192 Q N -0.182 119.442 119.800 -0.294 0.000 2.291 192 Q HA -0.048 4.288 4.340 -0.006 0.000 0.205 192 Q C 0.060 175.816 176.000 -0.408 0.000 0.970 192 Q CA 0.641 56.207 55.803 -0.396 0.000 0.876 192 Q CB -0.011 28.352 28.738 -0.626 0.000 0.935 192 Q HN 0.156 nan 8.270 nan 0.000 0.455 193 F N 0.400 120.244 119.950 -0.176 0.000 2.380 193 F HA 0.115 4.638 4.527 -0.005 0.000 0.325 193 F C 1.463 177.228 175.800 -0.058 0.000 1.136 193 F CA -0.251 57.691 58.000 -0.096 0.000 1.171 193 F CB 0.497 39.457 39.000 -0.066 0.000 1.230 193 F HN -0.084 nan 8.300 nan 0.000 0.554 194 N N -0.336 118.470 118.700 0.177 0.000 2.220 194 N HA -0.020 4.717 4.740 -0.006 0.000 0.195 194 N C 0.030 175.596 175.510 0.092 0.000 1.123 194 N CA 0.148 53.259 53.050 0.101 0.000 0.874 194 N CB 0.360 38.895 38.487 0.081 0.000 0.995 194 N HN 0.556 nan 8.380 nan 0.000 0.498 195 S N 0.605 116.372 115.700 0.111 0.000 2.585 195 S HA 0.079 4.546 4.470 -0.006 0.000 0.273 195 S C 1.358 175.993 174.600 0.059 0.000 1.339 195 S CA -0.575 57.672 58.200 0.078 0.000 1.028 195 S CB 1.415 64.666 63.200 0.086 0.000 0.906 195 S HN 0.074 nan 8.310 nan 0.000 0.528 196 L N 2.078 123.343 121.223 0.070 0.000 2.083 196 L HA 0.032 4.369 4.340 -0.006 0.000 0.209 196 L C 2.028 178.965 176.870 0.112 0.000 1.083 196 L CA 1.619 56.506 54.840 0.077 0.000 0.752 196 L CB -0.946 41.164 42.059 0.084 0.000 0.899 196 L HN 0.941 nan 8.230 nan 0.000 0.433 197 W N 0.174 121.431 121.300 -0.071 0.000 2.355 197 W HA -0.247 4.409 4.660 -0.006 0.000 0.309 197 W C 2.165 178.576 176.519 -0.179 0.000 1.206 197 W CA 1.690 58.976 57.345 -0.099 0.000 1.284 197 W CB -0.125 29.236 29.460 -0.163 0.000 1.145 197 W HN 0.348 nan 8.180 nan 0.000 0.502 198 A N 1.058 123.700 122.820 -0.296 0.000 1.902 198 A HA -0.219 4.097 4.320 -0.006 0.000 0.217 198 A C 1.962 179.343 177.584 -0.339 0.000 1.181 198 A CA 1.761 53.458 52.037 -0.567 0.000 0.623 198 A CB -0.735 18.010 19.000 -0.425 0.000 0.818 198 A HN 0.129 nan 8.150 nan 0.000 0.443 199 K N -0.019 120.313 120.400 -0.115 0.000 2.057 199 K HA -0.097 4.220 4.320 -0.006 0.000 0.207 199 K C 2.076 178.706 176.600 0.050 0.000 1.049 199 K CA 1.403 57.727 56.287 0.062 0.000 0.931 199 K CB -0.434 32.120 32.500 0.090 0.000 0.714 199 K HN 0.523 nan 8.250 nan 0.000 0.440 200 R N 0.589 121.028 120.500 -0.100 0.000 2.081 200 R HA -0.023 4.313 4.340 -0.006 0.000 0.235 200 R C 2.535 178.689 176.300 -0.243 0.000 1.131 200 R CA 0.982 56.999 56.100 -0.139 0.000 0.960 200 R CB -0.408 29.795 30.300 -0.163 0.000 0.856 200 R HN 0.129 nan 8.270 nan 0.000 0.436 201 L N -0.019 120.924 121.223 -0.467 0.000 2.027 201 L HA -0.133 4.204 4.340 -0.006 0.000 0.206 201 L C 2.706 179.504 176.870 -0.120 0.000 1.074 201 L CA 1.242 55.876 54.840 -0.343 0.000 0.745 201 L CB -0.578 41.202 42.059 -0.465 0.000 0.898 201 L HN 0.229 nan 8.230 nan 0.000 0.433 202 A N -0.292 122.396 122.820 -0.219 0.000 1.902 202 A HA -0.168 4.148 4.320 -0.006 0.000 0.217 202 A C 1.892 179.277 177.584 -0.332 0.000 1.181 202 A CA 1.532 53.387 52.037 -0.303 0.000 0.623 202 A CB -0.661 18.080 19.000 -0.432 0.000 0.818 202 A HN 0.356 nan 8.150 nan 0.000 0.443 203 F N -0.038 119.866 119.950 -0.077 0.000 2.776 203 F HA 0.256 4.780 4.527 -0.006 0.000 0.300 203 F C 1.867 177.646 175.800 -0.035 0.000 1.116 203 F CA -0.103 57.869 58.000 -0.048 0.000 1.375 203 F CB -0.268 38.700 39.000 -0.052 0.000 1.109 203 F HN 0.265 nan 8.300 nan 0.000 0.585 204 G N 0.572 109.420 108.800 0.081 0.000 2.489 204 G HA2 0.222 4.179 3.960 -0.006 0.000 0.271 204 G HA3 0.222 4.179 3.960 -0.006 0.000 0.271 204 G C -0.147 174.771 174.900 0.031 0.000 1.427 204 G CA -0.805 44.321 45.100 0.043 0.000 1.057 204 G HN 0.263 nan 8.290 nan 0.000 0.532 205 R N -0.381 120.130 120.500 0.018 0.000 2.756 205 R HA 0.182 4.519 4.340 -0.006 0.000 0.264 205 R C 0.346 176.654 176.300 0.012 0.000 1.026 205 R CA -0.326 55.782 56.100 0.012 0.000 1.121 205 R CB 0.424 30.725 30.300 0.002 0.000 0.999 205 R HN 0.404 nan 8.270 nan 0.000 0.449 206 K N 1.815 122.221 120.400 0.011 0.000 2.511 206 K HA -0.080 4.237 4.320 -0.006 0.000 0.280 206 K C -0.503 176.082 176.600 -0.024 0.000 1.008 206 K CA 0.439 56.734 56.287 0.013 0.000 1.050 206 K CB 0.517 33.023 32.500 0.009 0.000 0.889 206 K HN 0.680 nan 8.250 nan 0.000 0.484 207 R N 2.174 122.643 120.500 -0.052 0.000 2.707 207 R HA 0.240 4.576 4.340 -0.006 0.000 0.272 207 R C -1.325 174.740 176.300 -0.391 0.000 1.011 207 R CA -0.689 55.258 56.100 -0.255 0.000 0.893 207 R CB 1.863 31.898 30.300 -0.442 0.000 1.233 207 R HN 0.679 nan 8.270 nan 0.000 0.464 208 S N 2.647 118.082 115.700 -0.442 0.000 2.499 208 S HA 0.500 4.967 4.470 -0.006 0.000 0.279 208 S C -0.957 173.100 174.600 -0.905 0.000 1.219 208 S CA -0.314 57.582 58.200 -0.507 0.000 1.062 208 S CB 0.409 63.417 63.200 -0.321 0.000 0.978 208 S HN 0.308 nan 8.310 nan 0.000 0.489 209 F N 1.447 121.054 119.950 -0.571 0.000 2.561 209 F HA 0.695 5.219 4.527 -0.006 0.000 0.321 209 F C -0.578 174.715 175.800 -0.845 0.000 1.065 209 F CA -1.106 56.611 58.000 -0.471 0.000 0.934 209 F CB 1.277 40.244 39.000 -0.054 0.000 1.215 209 F HN 0.396 nan 8.300 nan 0.000 0.471 210 F N 0.785 120.861 119.950 0.210 0.000 2.556 210 F HA 0.565 5.089 4.527 -0.006 0.000 0.314 210 F C -0.325 175.469 175.800 -0.010 0.000 1.106 210 F CA -0.943 57.123 58.000 0.111 0.000 0.911 210 F CB 2.114 41.260 39.000 0.243 0.000 1.190 210 F HN 0.297 nan 8.300 nan 0.000 0.448 211 R N 2.601 123.153 120.500 0.087 0.000 2.360 211 R HA 0.767 5.104 4.340 -0.006 0.000 0.318 211 R C -2.083 174.178 176.300 -0.065 0.000 0.950 211 R CA -0.474 55.606 56.100 -0.034 0.000 0.837 211 R CB 1.483 31.719 30.300 -0.107 0.000 1.165 211 R HN 0.598 nan 8.270 nan 0.000 0.458 212 V N 4.261 124.098 119.914 -0.128 0.000 2.398 212 V HA 0.445 4.562 4.120 -0.006 0.000 0.286 212 V C -0.326 175.543 176.094 -0.376 0.000 1.026 212 V CA -0.384 61.815 62.300 -0.167 0.000 0.868 212 V CB 1.458 33.212 31.823 -0.115 0.000 0.982 212 V HN 0.976 nan 8.190 nan 0.000 0.443 213 S N 3.108 118.499 115.700 -0.515 0.000 2.627 213 S HA 1.033 5.500 4.470 -0.006 0.000 0.283 213 S C -0.230 173.682 174.600 -1.147 0.000 1.127 213 S CA -0.013 57.571 58.200 -1.026 0.000 0.863 213 S CB 2.533 65.393 63.200 -0.567 0.000 1.121 213 S HN 1.412 nan 8.310 nan 0.000 0.479 214 G N 0.502 108.283 108.800 -1.699 0.000 2.441 214 G HA2 0.479 4.435 3.960 -0.006 0.000 0.225 214 G HA3 0.479 4.435 3.960 -0.006 0.000 0.225 214 G C -2.061 172.368 174.900 -0.785 0.000 1.200 214 G CA -0.706 43.904 45.100 -0.817 0.000 0.947 214 G HN 0.904 nan 8.290 nan 0.000 0.484 215 H N -1.653 117.483 119.070 0.110 0.000 2.747 215 H HA 0.624 5.177 4.556 -0.006 0.000 0.371 215 H C -0.391 175.106 175.328 0.281 0.000 1.161 215 H CA -0.618 55.558 56.048 0.214 0.000 1.167 215 H CB 2.266 32.093 29.762 0.109 0.000 1.732 215 H HN 0.337 nan 8.280 nan 0.000 0.544 216 V N 2.206 122.278 119.914 0.262 0.000 2.470 216 V HA 0.058 4.175 4.120 -0.006 0.000 0.276 216 V C 0.778 176.830 176.094 -0.070 0.000 1.040 216 V CA 0.700 62.960 62.300 -0.067 0.000 1.008 216 V CB 0.956 32.703 31.823 -0.126 0.000 0.990 216 V HN 1.020 nan 8.190 nan 0.000 0.477 217 S N 3.183 118.774 115.700 -0.183 0.000 2.512 217 S HA 0.040 4.507 4.470 -0.006 0.000 0.216 217 S C 1.574 176.036 174.600 -0.229 0.000 1.006 217 S CA -0.104 58.020 58.200 -0.127 0.000 0.915 217 S CB -0.125 63.034 63.200 -0.069 0.000 0.824 217 S HN 0.673 nan 8.310 nan 0.000 0.497 218 K N 1.068 121.202 120.400 -0.444 0.000 2.218 218 K HA -0.127 4.190 4.320 -0.006 0.000 0.205 218 K C 0.291 176.604 176.600 -0.478 0.000 1.046 218 K CA 1.220 57.185 56.287 -0.537 0.000 0.933 218 K CB -0.059 31.981 32.500 -0.767 0.000 0.728 218 K HN 0.558 nan 8.250 nan 0.000 0.454 219 H N 0.000 119.017 119.070 -0.089 0.000 2.539 219 H HA 0.000 4.553 4.556 -0.006 0.000 0.296 219 H CA 0.000 56.011 56.048 -0.061 0.000 1.023 219 H CB 0.000 29.726 29.762 -0.059 0.000 1.292 219 H HN 0.000 nan 8.280 nan 0.000 0.496