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 3jvt_1_C DATA FIRST_RESID 1 DATA SEQUENCE PKLSQDEIDD LKDVFELFDF WDGRDGAVDA FKLGDVCRCL GINPRNEDVF DATA SEQUENCE AVGGTHKMGE KSLPFEEFLP AYEGLMDCEQ GTFADYMEAF KTFDREGQGF DATA SEQUENCE ISGAELRHVL TALGERLSDE DVDEIIKLTD LQEDLEGNVK YEDFVKKVMA DATA SEQUENCE GPYPDK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.275 177.300 -0.042 0.000 1.155 1 P CA 0.000 63.065 63.100 -0.058 0.000 0.800 1 P CB 0.000 31.668 31.700 -0.054 0.000 0.726 2 K N 1.401 121.778 120.400 -0.038 0.000 3.277 2 K HA 0.299 5.550 4.320 1.552 0.000 0.291 2 K C 0.589 177.178 176.600 -0.018 0.000 0.994 2 K CA 0.092 56.366 56.287 -0.022 0.000 1.147 2 K CB -1.016 31.473 32.500 -0.019 0.000 1.185 2 K HN 0.312 nan 8.250 nan 0.000 0.422 3 L N 0.850 122.060 121.223 -0.021 0.000 2.559 3 L HA -0.093 5.178 4.340 1.552 0.000 0.282 3 L C 1.510 178.396 176.870 0.027 0.000 1.232 3 L CA 0.029 54.869 54.840 0.001 0.000 0.885 3 L CB 0.131 42.203 42.059 0.022 0.000 1.131 3 L HN 0.212 nan 8.230 nan 0.000 0.498 4 S N 1.148 116.871 115.700 0.039 0.000 2.528 4 S HA -0.192 5.209 4.470 1.552 0.000 0.244 4 S C 1.457 176.086 174.600 0.047 0.000 0.982 4 S CA 0.783 59.007 58.200 0.040 0.000 0.953 4 S CB -0.255 62.971 63.200 0.045 0.000 0.754 4 S HN 0.803 nan 8.310 nan 0.000 0.529 5 Q N -0.323 119.514 119.800 0.062 0.000 2.305 5 Q HA -0.261 5.010 4.340 1.552 0.000 0.203 5 Q C -0.161 175.882 176.000 0.071 0.000 0.663 5 Q CA 1.685 57.529 55.803 0.068 0.000 1.389 5 Q CB -1.614 27.153 28.738 0.048 0.000 1.566 5 Q HN 0.524 nan 8.270 nan 0.000 0.755 6 D N -0.397 120.047 120.400 0.073 0.000 2.394 6 D HA 0.067 5.637 4.640 1.552 0.000 0.226 6 D C 1.170 177.528 176.300 0.097 0.000 0.990 6 D CA 0.713 54.754 54.000 0.068 0.000 0.902 6 D CB 0.023 40.856 40.800 0.055 0.000 1.038 6 D HN 0.459 nan 8.370 nan 0.000 0.499 7 E N 0.357 120.632 120.200 0.125 0.000 2.347 7 E HA -0.040 5.241 4.350 1.552 0.000 0.196 7 E C 1.616 178.361 176.600 0.242 0.000 1.008 7 E CA 0.260 56.779 56.400 0.197 0.000 0.852 7 E CB 0.452 30.288 29.700 0.227 0.000 0.783 7 E HN 0.232 nan 8.360 nan 0.000 0.505 8 I N 1.404 122.091 120.570 0.194 0.000 2.400 8 I HA -0.149 4.952 4.170 1.552 0.000 0.248 8 I C 1.693 177.938 176.117 0.213 0.000 1.109 8 I CA 1.078 62.518 61.300 0.233 0.000 1.425 8 I CB -0.596 37.518 38.000 0.190 0.000 1.094 8 I HN 0.050 nan 8.210 nan 0.000 0.425 9 D N 0.845 121.319 120.400 0.123 0.000 2.149 9 D HA -0.153 5.418 4.640 1.552 0.000 0.201 9 D C 1.604 177.942 176.300 0.063 0.000 0.972 9 D CA 1.000 55.036 54.000 0.060 0.000 0.835 9 D CB 0.058 40.879 40.800 0.035 0.000 0.966 9 D HN 0.226 nan 8.370 nan 0.000 0.476 10 D N 0.653 121.103 120.400 0.083 0.000 2.092 10 D HA -0.137 5.434 4.640 1.552 0.000 0.193 10 D C 2.109 178.446 176.300 0.062 0.000 0.994 10 D CA 0.401 54.442 54.000 0.068 0.000 0.828 10 D CB -0.310 40.538 40.800 0.080 0.000 0.963 10 D HN 0.103 nan 8.370 nan 0.000 0.450 11 L N 1.057 122.331 121.223 0.085 0.000 2.131 11 L HA -0.133 5.138 4.340 1.552 0.000 0.210 11 L C 1.884 178.901 176.870 0.245 0.000 1.092 11 L CA 1.678 56.572 54.840 0.090 0.000 0.759 11 L CB -0.194 41.932 42.059 0.112 0.000 0.903 11 L HN -0.088 nan 8.230 nan 0.000 0.435 12 K N -0.636 119.870 120.400 0.177 0.000 2.057 12 K HA -0.141 5.110 4.320 1.552 0.000 0.206 12 K C 1.719 178.332 176.600 0.022 0.000 1.050 12 K CA 1.462 57.702 56.287 -0.079 0.000 0.935 12 K CB -0.263 32.059 32.500 -0.297 0.000 0.715 12 K HN 0.378 nan 8.250 nan 0.000 0.439 13 D N 0.638 121.061 120.400 0.039 0.000 2.117 13 D HA -0.117 5.454 4.640 1.552 0.000 0.198 13 D C 2.043 178.402 176.300 0.097 0.000 0.982 13 D CA 0.883 54.910 54.000 0.046 0.000 0.828 13 D CB -0.271 40.548 40.800 0.032 0.000 0.967 13 D HN -0.083 nan 8.370 nan 0.000 0.464 14 V N 0.996 120.984 119.914 0.123 0.000 2.295 14 V HA -0.226 4.825 4.120 1.552 0.000 0.246 14 V C 2.195 178.435 176.094 0.243 0.000 1.049 14 V CA 1.289 63.702 62.300 0.188 0.000 1.024 14 V CB -0.619 31.268 31.823 0.106 0.000 0.648 14 V HN 0.083 nan 8.190 nan 0.000 0.447 15 F N 1.149 121.102 119.950 0.004 0.000 2.095 15 F HA -0.207 5.259 4.527 1.565 0.000 0.298 15 F C 2.555 178.369 175.800 0.022 0.000 1.104 15 F CA 2.092 60.039 58.000 -0.088 0.000 1.232 15 F CB -0.198 38.755 39.000 -0.079 0.000 0.987 15 F HN 0.096 nan 8.300 nan 0.000 0.475 16 E N 0.385 120.698 120.200 0.188 0.000 2.118 16 E HA -0.232 5.048 4.350 1.552 0.000 0.195 16 E C 2.185 178.799 176.600 0.024 0.000 0.992 16 E CA 1.353 57.803 56.400 0.082 0.000 0.804 16 E CB -0.772 28.971 29.700 0.072 0.000 0.741 16 E HN 0.468 nan 8.360 nan 0.000 0.458 17 L N -0.194 121.070 121.223 0.067 0.000 2.027 17 L HA -0.115 5.156 4.340 1.552 0.000 0.206 17 L C 2.151 179.073 176.870 0.087 0.000 1.074 17 L CA 1.573 56.443 54.840 0.051 0.000 0.745 17 L CB -0.642 41.453 42.059 0.059 0.000 0.898 17 L HN -0.041 nan 8.230 nan 0.000 0.433 18 F N 0.136 120.090 119.950 0.006 0.000 2.234 18 F HA -0.159 5.325 4.527 1.596 0.000 0.299 18 F C 2.368 178.116 175.800 -0.085 0.000 1.087 18 F CA 1.587 59.593 58.000 0.010 0.000 1.340 18 F CB -0.677 38.258 39.000 -0.108 0.000 1.031 18 F HN 0.289 nan 8.300 nan 0.000 0.500 19 D N -0.144 120.174 120.400 -0.136 0.000 2.097 19 D HA -0.275 5.296 4.640 1.552 0.000 0.195 19 D C 2.168 178.421 176.300 -0.079 0.000 0.989 19 D CA 1.245 55.108 54.000 -0.228 0.000 0.827 19 D CB -0.540 40.035 40.800 -0.375 0.000 0.966 19 D HN 0.246 nan 8.370 nan 0.000 0.456 20 F N -0.418 119.409 119.950 -0.206 0.000 2.095 20 F HA -0.114 5.205 4.527 1.319 0.000 0.298 20 F C 1.859 177.438 175.800 -0.367 0.000 1.104 20 F CA 1.632 59.444 58.000 -0.314 0.000 1.232 20 F CB -0.558 38.179 39.000 -0.438 0.000 0.987 20 F HN 0.024 nan 8.300 nan 0.000 0.475 21 W N 0.662 122.006 121.300 0.073 0.000 2.611 21 W HA -0.103 4.664 4.660 0.179 0.000 0.251 21 W C 1.139 177.608 176.519 -0.084 0.000 1.265 21 W CA 0.797 58.127 57.345 -0.026 0.000 1.295 21 W CB -0.150 29.279 29.460 -0.052 0.000 1.129 21 W HN 0.226 nan 8.180 nan 0.000 0.630 22 D N -1.246 119.214 120.400 0.100 0.000 2.593 22 D HA 0.331 5.902 4.640 1.552 0.000 0.241 22 D C 0.483 176.765 176.300 -0.031 0.000 1.257 22 D CA -0.186 53.859 54.000 0.075 0.000 0.828 22 D CB -0.017 40.859 40.800 0.126 0.000 1.049 22 D HN -0.028 nan 8.370 nan 0.000 0.490 23 G N 1.445 110.146 108.800 -0.164 0.000 3.383 23 G HA2 -0.192 4.699 3.960 1.552 0.000 0.685 23 G HA3 -0.192 4.699 3.960 1.552 0.000 0.685 23 G C -0.430 174.359 174.900 -0.185 0.000 1.104 23 G CA -0.751 44.227 45.100 -0.204 0.000 0.957 23 G HN 0.510 nan 8.290 nan 0.000 0.461 24 R N 1.431 121.768 120.500 -0.270 0.000 2.457 24 R HA 0.407 5.678 4.340 1.552 0.000 0.335 24 R C 0.752 177.015 176.300 -0.061 0.000 1.003 24 R CA 1.030 57.044 56.100 -0.143 0.000 1.003 24 R CB 0.151 30.377 30.300 -0.122 0.000 0.950 24 R HN 0.627 nan 8.270 nan 0.000 0.428 25 D N 2.619 123.011 120.400 -0.012 0.000 2.530 25 D HA 0.110 5.681 4.640 1.552 0.000 0.290 25 D C 0.718 177.069 176.300 0.085 0.000 1.398 25 D CA 0.179 54.194 54.000 0.026 0.000 0.848 25 D CB 0.161 40.972 40.800 0.019 0.000 1.279 25 D HN 0.623 nan 8.370 nan 0.000 0.483 26 G N -0.229 108.647 108.800 0.126 0.000 2.136 26 G HA2 0.181 5.072 3.960 1.552 0.000 0.242 26 G HA3 0.181 5.072 3.960 1.552 0.000 0.242 26 G C 0.258 175.391 174.900 0.387 0.000 0.989 26 G CA 0.123 45.384 45.100 0.269 0.000 0.682 26 G HN 1.129 nan 8.290 nan 0.000 0.522 27 A N -1.070 121.891 122.820 0.235 0.000 2.486 27 A HA 0.854 6.105 4.320 1.552 0.000 0.300 27 A C -0.617 177.004 177.584 0.062 0.000 1.048 27 A CA -0.251 51.949 52.037 0.272 0.000 0.696 27 A CB 2.318 21.445 19.000 0.212 0.000 1.278 27 A HN 1.246 nan 8.150 nan 0.000 0.405 28 V N 2.326 122.308 119.914 0.113 0.000 2.495 28 V HA 0.295 5.346 4.120 1.552 0.000 0.298 28 V C -0.143 176.112 176.094 0.267 0.000 1.031 28 V CA -0.702 61.628 62.300 0.050 0.000 0.871 28 V CB 1.751 33.453 31.823 -0.201 0.000 0.988 28 V HN 0.985 nan 8.190 nan 0.000 0.432 29 D N 3.385 123.920 120.400 0.224 0.000 2.488 29 D HA 0.076 5.647 4.640 1.552 0.000 0.238 29 D C 1.120 177.588 176.300 0.279 0.000 1.138 29 D CA 0.565 54.710 54.000 0.241 0.000 0.873 29 D CB 1.916 42.861 40.800 0.242 0.000 1.183 29 D HN 0.669 nan 8.370 nan 0.000 0.458 30 A N 4.250 127.211 122.820 0.235 0.000 2.125 30 A HA -0.188 5.063 4.320 1.552 0.000 0.219 30 A C 1.910 179.615 177.584 0.201 0.000 1.156 30 A CA 0.641 52.783 52.037 0.174 0.000 0.671 30 A CB -0.713 18.361 19.000 0.123 0.000 0.794 30 A HN 0.727 nan 8.150 nan 0.000 0.459 31 F N -0.545 119.469 119.950 0.107 0.000 2.604 31 F HA 0.008 5.463 4.527 1.546 0.000 0.298 31 F C 1.533 177.390 175.800 0.094 0.000 1.131 31 F CA 1.018 59.078 58.000 0.100 0.000 1.457 31 F CB 0.366 39.429 39.000 0.104 0.000 1.095 31 F HN -0.021 nan 8.300 nan 0.000 0.574 32 K N 0.143 120.566 120.400 0.038 0.000 2.358 32 K HA 0.117 5.368 4.320 1.552 0.000 0.200 32 K C 1.648 178.193 176.600 -0.091 0.000 1.030 32 K CA 0.032 56.284 56.287 -0.058 0.000 1.097 32 K CB 0.007 32.595 32.500 0.147 0.000 0.862 32 K HN 0.273 nan 8.250 nan 0.000 0.534 33 L N 1.050 122.282 121.223 0.015 0.000 2.042 33 L HA -0.073 5.198 4.340 1.552 0.000 0.210 33 L C 1.791 178.618 176.870 -0.072 0.000 1.076 33 L CA 2.303 57.165 54.840 0.037 0.000 0.749 33 L CB -1.095 40.852 42.059 -0.188 0.000 0.893 33 L HN 0.197 nan 8.230 nan 0.000 0.432 34 G N -1.250 107.456 108.800 -0.156 0.000 2.418 34 G HA2 -0.259 4.632 3.960 1.552 0.000 0.217 34 G HA3 -0.259 4.632 3.960 1.552 0.000 0.217 34 G C 1.267 176.066 174.900 -0.169 0.000 1.158 34 G CA 0.797 45.793 45.100 -0.172 0.000 0.771 34 G HN 0.441 nan 8.290 nan 0.000 0.545 35 D N 0.080 120.349 120.400 -0.217 0.000 2.178 35 D HA -0.058 5.513 4.640 1.552 0.000 0.202 35 D C 2.743 178.850 176.300 -0.322 0.000 0.974 35 D CA 0.372 54.258 54.000 -0.191 0.000 0.841 35 D CB -0.270 40.477 40.800 -0.089 0.000 0.953 35 D HN 0.186 nan 8.370 nan 0.000 0.478 36 V N 0.489 120.074 119.914 -0.549 0.000 2.261 36 V HA -0.292 4.759 4.120 1.552 0.000 0.246 36 V C 2.661 178.612 176.094 -0.238 0.000 1.047 36 V CA 1.430 63.384 62.300 -0.577 0.000 1.015 36 V CB -0.522 31.063 31.823 -0.397 0.000 0.642 36 V HN 0.305 nan 8.190 nan 0.000 0.446 37 C N -0.336 118.880 119.300 -0.139 0.000 2.413 37 C HA -0.161 5.230 4.460 1.552 0.000 0.277 37 C C 2.847 177.818 174.990 -0.032 0.000 1.265 37 C CA 0.953 59.923 59.018 -0.079 0.000 1.752 37 C CB -1.295 26.471 27.740 0.044 0.000 1.998 37 C HN 0.501 nan 8.230 nan 0.000 0.489 38 R N -0.504 119.971 120.500 -0.042 0.000 2.120 38 R HA -0.146 5.125 4.340 1.552 0.000 0.234 38 R C 1.996 178.305 176.300 0.016 0.000 1.123 38 R CA 1.557 57.652 56.100 -0.008 0.000 0.975 38 R CB -0.507 29.780 30.300 -0.022 0.000 0.866 38 R HN 0.537 nan 8.270 nan 0.000 0.446 39 C N 0.301 119.607 119.300 0.009 0.000 2.448 39 C HA 0.038 5.429 4.460 1.552 0.000 0.280 39 C C 1.632 176.646 174.990 0.040 0.000 1.398 39 C CA 0.215 59.268 59.018 0.058 0.000 1.774 39 C CB -0.551 27.262 27.740 0.122 0.000 1.888 39 C HN 0.361 nan 8.230 nan 0.000 0.519 40 L N 0.437 121.658 121.223 -0.003 0.000 2.612 40 L HA 0.222 5.493 4.340 1.552 0.000 0.230 40 L C 1.919 178.851 176.870 0.104 0.000 1.140 40 L CA 1.487 56.337 54.840 0.016 0.000 0.896 40 L CB -1.649 40.327 42.059 -0.137 0.000 1.065 40 L HN 0.518 nan 8.230 nan 0.000 0.447 41 G N 0.438 109.289 108.800 0.085 0.000 2.179 41 G HA2 -0.232 4.659 3.960 1.552 0.000 0.220 41 G HA3 -0.232 4.659 3.960 1.552 0.000 0.220 41 G C 0.427 175.379 174.900 0.086 0.000 0.990 41 G CA 0.233 45.386 45.100 0.088 0.000 0.646 41 G HN 0.412 nan 8.290 nan 0.000 0.517 42 I N -2.471 118.159 120.570 0.100 0.000 2.707 42 I HA 0.703 5.804 4.170 1.552 0.000 0.309 42 I C -0.429 175.716 176.117 0.046 0.000 1.001 42 I CA -1.360 59.989 61.300 0.080 0.000 1.129 42 I CB 1.650 39.716 38.000 0.110 0.000 1.308 42 I HN -0.123 nan 8.210 nan 0.000 0.466 43 N N 4.031 122.751 118.700 0.033 0.000 3.012 43 N HA 0.339 6.010 4.740 1.552 0.000 0.270 43 N C -2.531 172.978 175.510 -0.002 0.000 1.469 43 N CA -0.863 52.196 53.050 0.015 0.000 0.928 43 N CB 0.561 39.067 38.487 0.031 0.000 1.219 43 N HN 0.567 nan 8.380 nan 0.000 0.492 44 P HA 0.204 nan 4.420 nan 0.000 0.275 44 P C 0.077 177.326 177.300 -0.085 0.000 1.228 44 P CA -0.196 62.873 63.100 -0.052 0.000 0.786 44 P CB 1.645 33.305 31.700 -0.067 0.000 0.927 45 R N 1.720 122.168 120.500 -0.086 0.000 2.615 45 R HA 0.129 5.400 4.340 1.552 0.000 0.270 45 R C 1.672 177.842 176.300 -0.216 0.000 1.081 45 R CA -0.615 55.421 56.100 -0.106 0.000 1.154 45 R CB 0.162 30.424 30.300 -0.063 0.000 1.063 45 R HN 0.430 nan 8.270 nan 0.000 0.519 46 N N 1.640 120.177 118.700 -0.272 0.000 2.060 46 N HA -0.263 5.408 4.740 1.552 0.000 0.195 46 N C 1.447 176.497 175.510 -0.768 0.000 1.028 46 N CA 1.625 54.323 53.050 -0.586 0.000 0.861 46 N CB -0.107 38.162 38.487 -0.364 0.000 1.029 46 N HN 0.619 nan 8.380 nan 0.000 0.428 47 E N 0.437 120.470 120.200 -0.278 0.000 2.106 47 E HA -0.167 5.114 4.350 1.552 0.000 0.192 47 E C 0.723 177.280 176.600 -0.072 0.000 0.984 47 E CA 1.011 57.384 56.400 -0.045 0.000 0.806 47 E CB 0.060 29.789 29.700 0.048 0.000 0.750 47 E HN 0.311 nan 8.360 nan 0.000 0.458 48 D N 0.390 120.719 120.400 -0.119 0.000 2.097 48 D HA -0.149 5.422 4.640 1.552 0.000 0.195 48 D C 2.145 178.372 176.300 -0.121 0.000 0.989 48 D CA 1.215 55.162 54.000 -0.088 0.000 0.827 48 D CB -0.168 40.584 40.800 -0.079 0.000 0.966 48 D HN 0.149 nan 8.370 nan 0.000 0.456 49 V N 1.160 120.926 119.914 -0.247 0.000 2.343 49 V HA -0.232 4.819 4.120 1.552 0.000 0.247 49 V C 2.285 178.291 176.094 -0.146 0.000 1.051 49 V CA 1.296 63.444 62.300 -0.254 0.000 1.036 49 V CB -0.639 30.948 31.823 -0.393 0.000 0.654 49 V HN 0.013 nan 8.190 nan 0.000 0.451 50 F N 1.154 121.062 119.950 -0.070 0.000 2.134 50 F HA -0.069 5.388 4.527 1.550 0.000 0.299 50 F C 2.495 178.285 175.800 -0.016 0.000 1.097 50 F CA 0.895 58.865 58.000 -0.051 0.000 1.264 50 F CB -1.534 37.455 39.000 -0.019 0.000 1.001 50 F HN 0.117 nan 8.300 nan 0.000 0.479 51 A N 0.107 123.024 122.820 0.161 0.000 2.131 51 A HA -0.083 5.168 4.320 1.552 0.000 0.220 51 A C 1.944 179.552 177.584 0.040 0.000 1.158 51 A CA 1.810 53.900 52.037 0.089 0.000 0.665 51 A CB -1.174 17.859 19.000 0.055 0.000 0.795 51 A HN 0.312 nan 8.150 nan 0.000 0.460 52 V N -5.132 114.790 119.914 0.014 0.000 3.483 52 V HA 0.621 5.672 4.120 1.552 0.000 0.301 52 V C 1.118 177.189 176.094 -0.038 0.000 1.389 52 V CA 0.692 62.978 62.300 -0.022 0.000 1.101 52 V CB -0.493 31.301 31.823 -0.047 0.000 0.971 52 V HN 1.221 nan 8.190 nan 0.000 0.434 53 G N -0.472 108.332 108.800 0.006 0.000 2.255 53 G HA2 -0.087 4.803 3.960 1.552 0.000 0.196 53 G HA3 -0.087 4.803 3.960 1.552 0.000 0.196 53 G C 0.672 175.588 174.900 0.026 0.000 0.998 53 G CA -0.176 44.923 45.100 -0.001 0.000 0.656 53 G HN 1.360 nan 8.290 nan 0.000 0.490 54 G N 1.101 109.925 108.800 0.040 0.000 2.432 54 G HA2 0.543 5.434 3.960 1.552 0.000 0.239 54 G HA3 0.543 5.434 3.960 1.552 0.000 0.239 54 G C 0.625 175.665 174.900 0.234 0.000 1.291 54 G CA 1.292 46.440 45.100 0.081 0.000 0.863 54 G HN 1.243 nan 8.290 nan 0.000 0.560 55 T N -0.884 113.810 114.554 0.234 0.000 2.884 55 T HA 0.356 5.637 4.350 1.552 0.000 0.277 55 T C 0.898 175.791 174.700 0.322 0.000 0.976 55 T CA -0.731 61.525 62.100 0.260 0.000 0.956 55 T CB 1.391 70.400 68.868 0.236 0.000 1.113 55 T HN 0.562 nan 8.240 nan 0.000 0.554 56 H N 0.292 119.486 119.070 0.206 0.000 2.563 56 H HA 0.238 5.725 4.556 1.552 0.000 0.264 56 H C 0.548 175.939 175.328 0.106 0.000 0.957 56 H CA 0.236 56.407 56.048 0.205 0.000 1.173 56 H CB 0.358 30.074 29.762 -0.077 0.000 1.420 56 H HN 0.594 nan 8.280 nan 0.000 0.551 57 K N -0.400 119.986 120.400 -0.024 0.000 2.607 57 K HA 0.253 5.504 4.320 1.552 0.000 0.287 57 K C -0.848 175.423 176.600 -0.548 0.000 0.996 57 K CA -0.903 54.968 56.287 -0.693 0.000 0.876 57 K CB 1.621 33.918 32.500 -0.338 0.000 1.496 57 K HN -0.223 nan 8.250 nan 0.000 0.415 58 M N 0.813 119.991 119.600 -0.704 0.000 2.245 58 M HA 0.163 5.573 4.480 1.552 0.000 0.330 58 M C 1.009 177.267 176.300 -0.069 0.000 1.098 58 M CA 1.760 56.956 55.300 -0.174 0.000 1.172 58 M CB -0.033 32.517 32.600 -0.084 0.000 1.467 58 M HN 1.093 nan 8.290 nan 0.000 0.454 59 G N 2.181 110.996 108.800 0.025 0.000 2.182 59 G HA2 -0.229 4.662 3.960 1.552 0.000 0.248 59 G HA3 -0.229 4.662 3.960 1.552 0.000 0.248 59 G C 0.514 175.430 174.900 0.026 0.000 1.042 59 G CA 0.538 45.652 45.100 0.024 0.000 0.775 59 G HN 0.815 nan 8.290 nan 0.000 0.501 60 E N -1.031 119.198 120.200 0.049 0.000 2.357 60 E HA 0.205 5.486 4.350 1.552 0.000 0.202 60 E C 0.909 177.548 176.600 0.064 0.000 0.855 60 E CA 0.218 56.646 56.400 0.048 0.000 1.048 60 E CB 0.726 30.458 29.700 0.054 0.000 1.037 60 E HN 0.324 nan 8.360 nan 0.000 0.499 61 K N 0.461 120.915 120.400 0.090 0.000 2.527 61 K HA 0.370 5.621 4.320 1.552 0.000 0.260 61 K C -1.681 174.993 176.600 0.123 0.000 0.937 61 K CA -0.347 55.996 56.287 0.093 0.000 0.826 61 K CB 2.372 34.923 32.500 0.086 0.000 1.359 61 K HN -0.040 nan 8.250 nan 0.000 0.434 62 S N 3.281 119.057 115.700 0.126 0.000 2.521 62 S HA 0.660 6.061 4.470 1.552 0.000 0.295 62 S C -1.229 173.489 174.600 0.197 0.000 1.098 62 S CA -0.757 57.544 58.200 0.167 0.000 0.999 62 S CB 0.646 63.932 63.200 0.144 0.000 1.034 62 S HN 0.474 nan 8.310 nan 0.000 0.483 63 L N 5.525 126.930 121.223 0.303 0.000 2.362 63 L HA 0.657 5.928 4.340 1.552 0.000 0.271 63 L C -2.200 175.004 176.870 0.557 0.000 1.002 63 L CA -2.276 52.779 54.840 0.359 0.000 0.818 63 L CB 2.422 44.643 42.059 0.270 0.000 1.298 63 L HN 0.497 nan 8.230 nan 0.000 0.420 64 P HA 0.107 nan 4.420 nan 0.000 0.280 64 P C 0.525 177.995 177.300 0.283 0.000 1.272 64 P CA -0.552 62.778 63.100 0.383 0.000 0.819 64 P CB 1.134 32.960 31.700 0.210 0.000 1.122 65 F N 1.811 121.526 119.950 -0.392 0.000 2.091 65 F HA -0.244 5.213 4.527 1.550 0.000 0.299 65 F C 2.034 177.740 175.800 -0.157 0.000 1.103 65 F CA 2.096 59.642 58.000 -0.756 0.000 1.228 65 F CB -0.614 37.834 39.000 -0.920 0.000 0.984 65 F HN 0.267 nan 8.300 nan 0.000 0.477 66 E N -0.032 120.066 120.200 -0.171 0.000 2.204 66 E HA -0.210 5.071 4.350 1.552 0.000 0.195 66 E C 1.815 178.325 176.600 -0.151 0.000 0.990 66 E CA 1.241 57.522 56.400 -0.198 0.000 0.821 66 E CB -0.841 28.840 29.700 -0.032 0.000 0.750 66 E HN 0.529 nan 8.360 nan 0.000 0.477 67 E N 0.385 120.559 120.200 -0.043 0.000 2.106 67 E HA -0.070 5.211 4.350 1.552 0.000 0.192 67 E C 1.920 178.435 176.600 -0.142 0.000 0.984 67 E CA 0.530 56.894 56.400 -0.060 0.000 0.806 67 E CB -0.393 29.296 29.700 -0.017 0.000 0.750 67 E HN 0.353 nan 8.360 nan 0.000 0.458 68 F N 0.552 120.387 119.950 -0.192 0.000 2.365 68 F HA -0.161 5.300 4.527 1.557 0.000 0.300 68 F C 2.097 177.783 175.800 -0.189 0.000 1.090 68 F CA 0.174 58.077 58.000 -0.162 0.000 1.408 68 F CB -0.018 38.901 39.000 -0.135 0.000 1.060 68 F HN 0.031 nan 8.300 nan 0.000 0.534 69 L N 1.259 122.371 121.223 -0.185 0.000 1.955 69 L HA -0.148 5.123 4.340 1.552 0.000 0.213 69 L C 0.036 176.882 176.870 -0.040 0.000 1.072 69 L CA 2.278 57.037 54.840 -0.135 0.000 0.755 69 L CB -2.601 39.336 42.059 -0.205 0.000 0.888 69 L HN -0.002 nan 8.230 nan 0.000 0.432 70 P HA -0.154 nan 4.420 nan 0.000 0.216 70 P C 1.449 178.722 177.300 -0.045 0.000 1.150 70 P CA 2.016 65.084 63.100 -0.054 0.000 0.837 70 P CB 0.037 31.702 31.700 -0.059 0.000 0.786 71 A N -0.170 122.615 122.820 -0.057 0.000 1.845 71 A HA -0.242 5.009 4.320 1.552 0.000 0.215 71 A C 2.445 180.053 177.584 0.040 0.000 1.195 71 A CA 1.724 53.728 52.037 -0.056 0.000 0.616 71 A CB -2.072 16.828 19.000 -0.166 0.000 0.832 71 A HN 0.122 nan 8.150 nan 0.000 0.443 72 Y N 1.180 121.445 120.300 -0.059 0.000 2.128 72 Y HA -0.211 5.273 4.550 1.557 0.000 0.284 72 Y C 2.243 178.128 175.900 -0.026 0.000 1.154 72 Y CA 1.979 60.068 58.100 -0.018 0.000 1.149 72 Y CB -0.716 37.757 38.460 0.022 0.000 0.976 72 Y HN 0.532 nan 8.280 nan 0.000 0.505 73 E N -0.539 119.595 120.200 -0.110 0.000 2.049 73 E HA -0.241 5.040 4.350 1.552 0.000 0.198 73 E C 2.442 178.951 176.600 -0.152 0.000 1.007 73 E CA 1.247 57.523 56.400 -0.208 0.000 0.809 73 E CB -0.766 28.867 29.700 -0.112 0.000 0.749 73 E HN 0.614 nan 8.360 nan 0.000 0.450 74 G N 1.409 110.159 108.800 -0.083 0.000 2.469 74 G HA2 -0.253 4.638 3.960 1.552 0.000 0.219 74 G HA3 -0.253 4.638 3.960 1.552 0.000 0.219 74 G C 1.596 176.459 174.900 -0.061 0.000 1.150 74 G CA 0.679 45.742 45.100 -0.063 0.000 0.763 74 G HN 0.095 nan 8.290 nan 0.000 0.561 75 L N -0.055 121.140 121.223 -0.047 0.000 2.201 75 L HA 0.021 5.292 4.340 1.552 0.000 0.212 75 L C 3.012 179.852 176.870 -0.050 0.000 1.105 75 L CA 0.519 55.343 54.840 -0.027 0.000 0.775 75 L CB -0.311 41.767 42.059 0.031 0.000 0.913 75 L HN 0.248 nan 8.230 nan 0.000 0.440 76 M N -0.633 118.893 119.600 -0.123 0.000 2.202 76 M HA -0.210 5.201 4.480 1.552 0.000 0.262 76 M C 1.206 177.458 176.300 -0.081 0.000 1.063 76 M CA 1.444 56.663 55.300 -0.134 0.000 1.097 76 M CB -0.468 31.988 32.600 -0.241 0.000 1.382 76 M HN 0.204 nan 8.290 nan 0.000 0.413 77 D N 0.597 120.953 120.400 -0.074 0.000 2.363 77 D HA 0.007 5.578 4.640 1.552 0.000 0.220 77 D C 0.632 176.911 176.300 -0.036 0.000 0.994 77 D CA 0.328 54.297 54.000 -0.051 0.000 0.890 77 D CB -0.343 40.428 40.800 -0.049 0.000 0.906 77 D HN 0.474 nan 8.370 nan 0.000 0.530 78 C N 1.457 120.737 119.300 -0.032 0.000 2.642 78 C HA 0.219 5.610 4.460 1.552 0.000 0.420 78 C C 0.951 175.931 174.990 -0.016 0.000 1.349 78 C CA -1.361 57.643 59.018 -0.023 0.000 1.821 78 C CB -0.146 27.581 27.740 -0.022 0.000 2.637 78 C HN 0.182 nan 8.230 nan 0.000 0.605 79 E N 1.788 121.980 120.200 -0.013 0.000 2.413 79 E HA 0.054 5.335 4.350 1.552 0.000 0.263 79 E C -0.235 176.365 176.600 -0.000 0.000 1.015 79 E CA 0.450 56.844 56.400 -0.010 0.000 0.916 79 E CB 0.496 30.190 29.700 -0.011 0.000 0.947 79 E HN 0.866 nan 8.360 nan 0.000 0.440 80 Q N 2.334 122.133 119.800 -0.002 0.000 2.340 80 Q HA 0.415 5.686 4.340 1.552 0.000 0.268 80 Q C -0.510 175.480 176.000 -0.017 0.000 1.031 80 Q CA -0.761 55.052 55.803 0.017 0.000 0.804 80 Q CB 1.700 30.452 28.738 0.023 0.000 1.286 80 Q HN 0.706 nan 8.270 nan 0.000 0.448 81 G N 1.612 110.414 108.800 0.004 0.000 2.554 81 G HA2 0.231 5.122 3.960 1.552 0.000 0.238 81 G HA3 0.231 5.122 3.960 1.552 0.000 0.238 81 G C -0.017 174.622 174.900 -0.435 0.000 1.259 81 G CA 0.215 45.157 45.100 -0.264 0.000 0.843 81 G HN 0.647 nan 8.290 nan 0.000 0.582 82 T N -1.030 113.197 114.554 -0.545 0.000 2.948 82 T HA 0.399 5.680 4.350 1.552 0.000 0.285 82 T C 1.049 175.523 174.700 -0.377 0.000 1.019 82 T CA -0.691 61.228 62.100 -0.301 0.000 1.013 82 T CB 1.407 70.194 68.868 -0.134 0.000 1.117 82 T HN 0.376 nan 8.240 nan 0.000 0.533 83 F N 1.322 121.163 119.950 -0.182 0.000 2.126 83 F HA 0.040 5.497 4.527 1.551 0.000 0.299 83 F C 2.559 178.353 175.800 -0.011 0.000 1.096 83 F CA 1.800 59.785 58.000 -0.026 0.000 1.255 83 F CB -0.715 38.305 39.000 0.033 0.000 0.997 83 F HN 0.764 nan 8.300 nan 0.000 0.479 84 A N 0.257 123.091 122.820 0.022 0.000 1.883 84 A HA -0.240 5.011 4.320 1.552 0.000 0.217 84 A C 2.008 179.522 177.584 -0.116 0.000 1.186 84 A CA 2.129 54.138 52.037 -0.046 0.000 0.624 84 A CB -1.089 17.921 19.000 0.016 0.000 0.822 84 A HN 0.470 nan 8.150 nan 0.000 0.444 85 D N -1.166 119.132 120.400 -0.170 0.000 2.097 85 D HA -0.161 5.410 4.640 1.552 0.000 0.195 85 D C 1.825 178.104 176.300 -0.035 0.000 0.989 85 D CA 1.494 55.406 54.000 -0.147 0.000 0.827 85 D CB -0.509 40.150 40.800 -0.235 0.000 0.966 85 D HN 0.744 nan 8.370 nan 0.000 0.456 86 Y N 0.193 120.470 120.300 -0.037 0.000 2.145 86 Y HA -0.173 5.308 4.550 1.552 0.000 0.286 86 Y C 2.650 178.592 175.900 0.069 0.000 1.145 86 Y CA 0.185 58.304 58.100 0.032 0.000 1.148 86 Y CB -0.082 38.422 38.460 0.073 0.000 0.981 86 Y HN -0.090 nan 8.280 nan 0.000 0.507 87 M N 0.057 119.663 119.600 0.011 0.000 2.175 87 M HA -0.209 5.202 4.480 1.552 0.000 0.264 87 M C 2.060 178.409 176.300 0.081 0.000 1.063 87 M CA 1.397 56.710 55.300 0.023 0.000 1.119 87 M CB -1.052 31.406 32.600 -0.237 0.000 1.377 87 M HN 0.358 nan 8.290 nan 0.000 0.415 88 E N 0.162 120.373 120.200 0.019 0.000 2.106 88 E HA -0.128 5.153 4.350 1.552 0.000 0.192 88 E C 1.956 178.550 176.600 -0.009 0.000 0.984 88 E CA 1.176 57.580 56.400 0.005 0.000 0.806 88 E CB 0.182 29.872 29.700 -0.017 0.000 0.750 88 E HN 0.406 nan 8.360 nan 0.000 0.458 89 A N 0.690 123.509 122.820 -0.001 0.000 1.835 89 A HA -0.172 5.079 4.320 1.552 0.000 0.215 89 A C 1.938 179.467 177.584 -0.091 0.000 1.199 89 A CA 1.464 53.456 52.037 -0.076 0.000 0.615 89 A CB -1.128 17.793 19.000 -0.133 0.000 0.838 89 A HN 0.348 nan 8.150 nan 0.000 0.444 90 F N 0.063 120.013 119.950 -0.001 0.000 2.216 90 F HA -0.137 5.321 4.527 1.551 0.000 0.300 90 F C 2.236 177.854 175.800 -0.303 0.000 1.085 90 F CA 1.707 59.599 58.000 -0.180 0.000 1.326 90 F CB -0.148 38.457 39.000 -0.659 0.000 1.027 90 F HN 0.195 nan 8.300 nan 0.000 0.497 91 K N 0.721 121.095 120.400 -0.042 0.000 2.160 91 K HA -0.208 5.043 4.320 1.552 0.000 0.206 91 K C 2.050 178.637 176.600 -0.023 0.000 1.047 91 K CA 1.894 58.199 56.287 0.029 0.000 0.930 91 K CB -0.543 32.004 32.500 0.078 0.000 0.720 91 K HN 0.327 nan 8.250 nan 0.000 0.450 92 T N -2.184 112.289 114.554 -0.135 0.000 3.007 92 T HA -0.103 5.178 4.350 1.552 0.000 0.270 92 T C 1.313 175.777 174.700 -0.393 0.000 1.107 92 T CA 0.909 62.823 62.100 -0.310 0.000 1.118 92 T CB -0.393 68.167 68.868 -0.513 0.000 0.889 92 T HN 0.197 nan 8.240 nan 0.000 0.506 93 F N 0.958 120.877 119.950 -0.053 0.000 2.727 93 F HA 0.376 5.834 4.527 1.552 0.000 0.302 93 F C 0.837 176.657 175.800 0.034 0.000 1.097 93 F CA -0.810 57.184 58.000 -0.010 0.000 1.330 93 F CB 0.304 39.301 39.000 -0.005 0.000 1.084 93 F HN 0.126 nan 8.300 nan 0.000 0.578 94 D N 0.839 121.341 120.400 0.169 0.000 2.500 94 D HA 0.152 5.723 4.640 1.552 0.000 0.219 94 D C 1.343 177.733 176.300 0.151 0.000 1.137 94 D CA 0.014 54.143 54.000 0.215 0.000 0.946 94 D CB 0.371 41.356 40.800 0.308 0.000 1.022 94 D HN 0.144 nan 8.370 nan 0.000 0.518 95 R N 1.547 122.126 120.500 0.132 0.000 2.081 95 R HA -0.139 5.132 4.340 1.552 0.000 0.235 95 R C 1.225 177.582 176.300 0.095 0.000 1.131 95 R CA 1.252 57.407 56.100 0.091 0.000 0.960 95 R CB 0.239 30.585 30.300 0.077 0.000 0.856 95 R HN 0.291 nan 8.270 nan 0.000 0.436 96 E N -0.880 119.393 120.200 0.123 0.000 2.208 96 E HA -0.001 5.280 4.350 1.552 0.000 0.193 96 E C 0.932 177.606 176.600 0.124 0.000 0.988 96 E CA 0.970 57.440 56.400 0.118 0.000 0.828 96 E CB 0.119 29.901 29.700 0.137 0.000 0.763 96 E HN 0.528 nan 8.360 nan 0.000 0.478 97 G N 0.680 109.570 108.800 0.150 0.000 2.182 97 G HA2 -0.345 4.546 3.960 1.552 0.000 0.248 97 G HA3 -0.345 4.546 3.960 1.552 0.000 0.248 97 G C 0.405 175.379 174.900 0.123 0.000 1.042 97 G CA 0.476 45.655 45.100 0.131 0.000 0.775 97 G HN 0.333 nan 8.290 nan 0.000 0.501 98 Q N -1.064 118.834 119.800 0.164 0.000 2.159 98 Q HA 0.438 5.709 4.340 1.552 0.000 0.217 98 Q C 1.740 177.679 176.000 -0.102 0.000 0.818 98 Q CA 0.324 56.209 55.803 0.137 0.000 1.008 98 Q CB 0.945 29.881 28.738 0.330 0.000 1.148 98 Q HN 1.500 nan 8.270 nan 0.000 0.491 99 G N 0.742 109.463 108.800 -0.132 0.000 2.159 99 G HA2 -0.269 4.622 3.960 1.552 0.000 0.256 99 G HA3 -0.269 4.622 3.960 1.552 0.000 0.256 99 G C -0.222 174.219 174.900 -0.765 0.000 0.977 99 G CA -0.155 44.589 45.100 -0.594 0.000 0.652 99 G HN 0.275 nan 8.290 nan 0.000 0.531 100 F N -0.265 119.726 119.950 0.068 0.000 2.470 100 F HA 0.827 6.285 4.527 1.551 0.000 0.329 100 F C 0.518 176.508 175.800 0.317 0.000 1.072 100 F CA -1.063 57.021 58.000 0.140 0.000 0.989 100 F CB 1.854 40.897 39.000 0.071 0.000 1.193 100 F HN 0.100 nan 8.300 nan 0.000 0.481 101 I N 1.300 122.148 120.570 0.462 0.000 2.656 101 I HA 0.368 5.469 4.170 1.552 0.000 0.292 101 I C -0.614 175.619 176.117 0.192 0.000 1.144 101 I CA -0.583 60.899 61.300 0.305 0.000 1.038 101 I CB 1.870 40.023 38.000 0.255 0.000 1.244 101 I HN 0.662 nan 8.210 nan 0.000 0.420 102 S N 4.505 120.279 115.700 0.124 0.000 2.576 102 S HA 0.232 5.633 4.470 1.552 0.000 0.276 102 S C 1.261 175.874 174.600 0.021 0.000 1.339 102 S CA 0.129 58.366 58.200 0.062 0.000 1.039 102 S CB 1.453 64.676 63.200 0.038 0.000 0.902 102 S HN 0.939 nan 8.310 nan 0.000 0.516 103 G N 1.922 110.717 108.800 -0.007 0.000 2.475 103 G HA2 -0.123 4.768 3.960 1.552 0.000 0.220 103 G HA3 -0.123 4.768 3.960 1.552 0.000 0.220 103 G C 1.490 176.367 174.900 -0.039 0.000 1.125 103 G CA 0.855 45.926 45.100 -0.047 0.000 0.755 103 G HN 1.142 nan 8.290 nan 0.000 0.565 104 A N 0.521 123.331 122.820 -0.016 0.000 1.898 104 A HA 0.041 5.292 4.320 1.552 0.000 0.216 104 A C 2.141 179.732 177.584 0.012 0.000 1.181 104 A CA 1.930 53.964 52.037 -0.005 0.000 0.620 104 A CB -0.416 18.580 19.000 -0.008 0.000 0.819 104 A HN 0.465 nan 8.150 nan 0.000 0.442 105 E N -0.538 119.670 120.200 0.012 0.000 2.077 105 E HA -0.198 5.083 4.350 1.552 0.000 0.193 105 E C 1.892 178.485 176.600 -0.013 0.000 0.989 105 E CA 1.305 57.716 56.400 0.019 0.000 0.800 105 E CB -0.207 29.514 29.700 0.035 0.000 0.746 105 E HN 0.454 nan 8.360 nan 0.000 0.452 106 L N 1.436 122.643 121.223 -0.026 0.000 2.012 106 L HA -0.180 5.091 4.340 1.552 0.000 0.210 106 L C 2.473 179.316 176.870 -0.045 0.000 1.073 106 L CA 2.107 56.922 54.840 -0.042 0.000 0.748 106 L CB -0.555 41.428 42.059 -0.127 0.000 0.891 106 L HN 0.034 nan 8.230 nan 0.000 0.431 107 R N -1.794 118.682 120.500 -0.040 0.000 2.105 107 R HA -0.270 5.001 4.340 1.552 0.000 0.239 107 R C 2.441 178.741 176.300 0.000 0.000 1.135 107 R CA 1.740 57.827 56.100 -0.022 0.000 0.967 107 R CB -0.485 29.807 30.300 -0.012 0.000 0.861 107 R HN 0.672 nan 8.270 nan 0.000 0.442 108 H N 0.345 119.370 119.070 -0.075 0.000 2.321 108 H HA -0.112 5.375 4.556 1.552 0.000 0.300 108 H C 1.950 177.213 175.328 -0.109 0.000 1.087 108 H CA 2.480 58.483 56.048 -0.075 0.000 1.319 108 H CB -0.272 29.447 29.762 -0.071 0.000 1.379 108 H HN 0.137 nan 8.280 nan 0.000 0.501 109 V N -0.728 119.009 119.914 -0.294 0.000 2.407 109 V HA -0.189 4.862 4.120 1.552 0.000 0.248 109 V C 2.418 178.361 176.094 -0.253 0.000 1.055 109 V CA 1.979 64.036 62.300 -0.405 0.000 1.049 109 V CB -0.994 30.492 31.823 -0.563 0.000 0.662 109 V HN 0.404 nan 8.190 nan 0.000 0.455 110 L N 1.271 122.412 121.223 -0.137 0.000 2.156 110 L HA -0.054 5.217 4.340 1.552 0.000 0.208 110 L C 2.760 179.589 176.870 -0.069 0.000 1.095 110 L CA 1.924 56.728 54.840 -0.061 0.000 0.770 110 L CB -0.708 41.360 42.059 0.014 0.000 0.914 110 L HN 0.673 nan 8.230 nan 0.000 0.439 111 T N -5.021 109.476 114.554 -0.095 0.000 3.014 111 T HA 0.255 5.536 4.350 1.552 0.000 0.250 111 T C 1.438 176.080 174.700 -0.096 0.000 1.060 111 T CA 0.482 62.542 62.100 -0.067 0.000 1.040 111 T CB 0.537 69.386 68.868 -0.033 0.000 0.971 111 T HN 0.180 nan 8.240 nan 0.000 0.497 112 A N 0.586 123.283 122.820 -0.204 0.000 2.192 112 A HA 0.645 5.896 4.320 1.552 0.000 0.208 112 A C 0.768 178.240 177.584 -0.187 0.000 1.220 112 A CA -0.231 51.675 52.037 -0.218 0.000 0.900 112 A CB 0.144 18.916 19.000 -0.381 0.000 0.937 112 A HN 0.465 nan 8.150 nan 0.000 0.487 113 L N -2.089 119.013 121.223 -0.201 0.000 2.335 113 L HA 0.661 5.932 4.340 1.552 0.000 0.268 113 L C 1.487 178.317 176.870 -0.067 0.000 1.016 113 L CA -0.482 54.290 54.840 -0.115 0.000 0.805 113 L CB 0.382 42.372 42.059 -0.114 0.000 1.311 113 L HN 0.482 nan 8.230 nan 0.000 0.456 114 G N 0.629 109.409 108.800 -0.034 0.000 2.602 114 G HA2 -0.301 4.590 3.960 1.552 0.000 0.306 114 G HA3 -0.301 4.590 3.960 1.552 0.000 0.306 114 G C 0.027 174.925 174.900 -0.004 0.000 1.301 114 G CA 0.070 45.160 45.100 -0.016 0.000 0.974 114 G HN 0.758 nan 8.290 nan 0.000 0.547 115 E N 1.858 122.059 120.200 0.001 0.000 1.892 115 E HA 0.217 5.497 4.350 1.552 0.000 0.271 115 E C 0.733 177.337 176.600 0.006 0.000 1.146 115 E CA -0.272 56.138 56.400 0.017 0.000 1.096 115 E CB -0.023 29.684 29.700 0.011 0.000 1.155 115 E HN 0.358 nan 8.360 nan 0.000 0.458 116 R N 1.470 121.971 120.500 0.002 0.000 2.474 116 R HA -0.105 5.166 4.340 1.552 0.000 0.275 116 R C 0.178 176.482 176.300 0.006 0.000 0.945 116 R CA 0.549 56.644 56.100 -0.008 0.000 1.115 116 R CB 0.125 30.421 30.300 -0.007 0.000 0.874 116 R HN 0.342 nan 8.270 nan 0.000 0.421 117 L N 1.270 122.491 121.223 -0.002 0.000 2.358 117 L HA 0.297 5.568 4.340 1.552 0.000 0.268 117 L C 0.746 177.624 176.870 0.014 0.000 1.032 117 L CA -0.717 54.130 54.840 0.010 0.000 0.805 117 L CB 1.660 43.725 42.059 0.011 0.000 1.253 117 L HN 0.735 nan 8.230 nan 0.000 0.452 118 S N -1.570 114.144 115.700 0.023 0.000 2.617 118 S HA 0.127 5.528 4.470 1.552 0.000 0.269 118 S C 0.404 175.015 174.600 0.018 0.000 1.292 118 S CA -0.726 57.488 58.200 0.024 0.000 1.010 118 S CB 1.257 64.476 63.200 0.032 0.000 0.944 118 S HN 0.576 nan 8.310 nan 0.000 0.536 119 D N 0.716 121.125 120.400 0.016 0.000 2.218 119 D HA -0.063 5.508 4.640 1.552 0.000 0.204 119 D C 1.690 177.998 176.300 0.013 0.000 0.976 119 D CA 1.121 55.128 54.000 0.012 0.000 0.853 119 D CB -0.048 40.759 40.800 0.011 0.000 0.939 119 D HN 0.739 nan 8.370 nan 0.000 0.481 120 E N 0.209 120.418 120.200 0.016 0.000 2.107 120 E HA -0.118 5.163 4.350 1.552 0.000 0.191 120 E C 1.363 177.973 176.600 0.016 0.000 0.982 120 E CA 0.586 56.995 56.400 0.015 0.000 0.809 120 E CB 0.160 29.870 29.700 0.016 0.000 0.756 120 E HN 0.235 nan 8.360 nan 0.000 0.459 121 D N 0.394 120.806 120.400 0.020 0.000 2.117 121 D HA -0.116 5.454 4.640 1.552 0.000 0.198 121 D C 2.091 178.408 176.300 0.029 0.000 0.982 121 D CA 0.677 54.690 54.000 0.021 0.000 0.828 121 D CB -0.178 40.635 40.800 0.022 0.000 0.967 121 D HN -0.010 nan 8.370 nan 0.000 0.464 122 V N 1.530 121.461 119.914 0.029 0.000 2.295 122 V HA -0.236 4.815 4.120 1.552 0.000 0.246 122 V C 1.876 177.986 176.094 0.026 0.000 1.049 122 V CA 1.749 64.070 62.300 0.035 0.000 1.024 122 V CB -0.439 31.394 31.823 0.016 0.000 0.648 122 V HN 0.057 nan 8.190 nan 0.000 0.447 123 D N -0.279 120.129 120.400 0.014 0.000 2.106 123 D HA -0.220 5.351 4.640 1.552 0.000 0.191 123 D C 2.196 178.505 176.300 0.015 0.000 0.997 123 D CA 1.774 55.779 54.000 0.008 0.000 0.834 123 D CB -0.209 40.594 40.800 0.005 0.000 0.956 123 D HN 0.500 nan 8.370 nan 0.000 0.448 124 E N -0.014 120.197 120.200 0.018 0.000 2.072 124 E HA -0.117 5.164 4.350 1.552 0.000 0.191 124 E C 1.937 178.554 176.600 0.030 0.000 0.985 124 E CA 0.421 56.831 56.400 0.016 0.000 0.801 124 E CB -0.337 29.367 29.700 0.008 0.000 0.750 124 E HN 0.184 nan 8.360 nan 0.000 0.452 125 I N 0.228 120.831 120.570 0.055 0.000 2.315 125 I HA -0.147 4.954 4.170 1.552 0.000 0.248 125 I C 1.967 178.177 176.117 0.155 0.000 1.117 125 I CA 1.035 62.393 61.300 0.097 0.000 1.404 125 I CB -0.177 37.909 38.000 0.143 0.000 1.071 125 I HN 0.221 nan 8.210 nan 0.000 0.419 126 I N 0.593 121.232 120.570 0.115 0.000 2.226 126 I HA -0.324 4.777 4.170 1.552 0.000 0.245 126 I C 2.570 178.717 176.117 0.050 0.000 1.100 126 I CA 1.605 62.943 61.300 0.063 0.000 1.374 126 I CB -0.589 37.395 38.000 -0.027 0.000 1.057 126 I HN 0.276 nan 8.210 nan 0.000 0.413 127 K N 1.759 122.179 120.400 0.032 0.000 2.026 127 K HA -0.180 5.071 4.320 1.552 0.000 0.208 127 K C 2.105 178.718 176.600 0.023 0.000 1.048 127 K CA 1.604 57.903 56.287 0.020 0.000 0.929 127 K CB -0.310 32.197 32.500 0.011 0.000 0.713 127 K HN 0.304 nan 8.250 nan 0.000 0.439 128 L N 1.489 122.725 121.223 0.021 0.000 2.191 128 L HA -0.100 5.171 4.340 1.552 0.000 0.212 128 L C 2.333 179.209 176.870 0.010 0.000 1.103 128 L CA 1.712 56.553 54.840 0.001 0.000 0.769 128 L CB -0.588 41.456 42.059 -0.024 0.000 0.908 128 L HN 0.454 nan 8.230 nan 0.000 0.438 129 T N -5.299 109.287 114.554 0.054 0.000 3.107 129 T HA 0.007 5.288 4.350 1.552 0.000 0.249 129 T C 0.776 175.518 174.700 0.071 0.000 1.096 129 T CA 0.304 62.447 62.100 0.072 0.000 1.012 129 T CB -0.071 68.894 68.868 0.162 0.000 0.977 129 T HN 0.272 nan 8.240 nan 0.000 0.527 130 D N -0.162 120.269 120.400 0.051 0.000 2.772 130 D HA -0.162 5.409 4.640 1.552 0.000 0.233 130 D C -0.332 175.991 176.300 0.038 0.000 1.143 130 D CA 0.151 54.172 54.000 0.035 0.000 0.700 130 D CB -1.849 38.967 40.800 0.026 0.000 1.076 130 D HN 0.530 nan 8.370 nan 0.000 0.430 131 L N 0.778 122.030 121.223 0.048 0.000 2.462 131 L HA 0.274 5.545 4.340 1.552 0.000 0.272 131 L C -0.025 176.837 176.870 -0.013 0.000 1.166 131 L CA 0.758 55.610 54.840 0.021 0.000 0.880 131 L CB 0.786 42.821 42.059 -0.040 0.000 1.142 131 L HN 0.053 nan 8.230 nan 0.000 0.473 132 Q N 4.251 124.048 119.800 -0.005 0.000 2.342 132 Q HA 0.429 5.700 4.340 1.552 0.000 0.267 132 Q C -0.883 175.116 176.000 -0.003 0.000 1.038 132 Q CA -0.519 55.281 55.803 -0.005 0.000 0.832 132 Q CB 1.924 30.667 28.738 0.008 0.000 1.323 132 Q HN 0.632 nan 8.270 nan 0.000 0.448 133 E N 1.279 121.474 120.200 -0.009 0.000 2.313 133 E HA 0.155 5.436 4.350 1.552 0.000 0.272 133 E C -0.430 176.174 176.600 0.005 0.000 1.038 133 E CA -0.570 55.830 56.400 -0.001 0.000 0.863 133 E CB 0.911 30.601 29.700 -0.016 0.000 1.060 133 E HN 0.487 nan 8.360 nan 0.000 0.402 134 D N 1.281 121.687 120.400 0.009 0.000 2.440 134 D HA -0.074 5.496 4.640 1.552 0.000 0.269 134 D C 0.936 177.215 176.300 -0.035 0.000 1.249 134 D CA -0.572 53.421 54.000 -0.011 0.000 1.055 134 D CB 0.356 41.137 40.800 -0.031 0.000 1.104 134 D HN 0.269 nan 8.370 nan 0.000 0.561 135 L N -0.679 120.517 121.223 -0.044 0.000 2.187 135 L HA -0.101 5.170 4.340 1.552 0.000 0.213 135 L C 1.659 178.497 176.870 -0.053 0.000 1.100 135 L CA 1.821 56.635 54.840 -0.043 0.000 0.765 135 L CB -0.890 41.145 42.059 -0.041 0.000 0.904 135 L HN 0.472 nan 8.230 nan 0.000 0.437 136 E N -1.045 119.108 120.200 -0.080 0.000 2.489 136 E HA 0.189 5.470 4.350 1.552 0.000 0.193 136 E C 1.241 177.803 176.600 -0.063 0.000 1.057 136 E CA 0.504 56.854 56.400 -0.083 0.000 0.866 136 E CB -0.057 29.565 29.700 -0.130 0.000 0.916 136 E HN 0.576 nan 8.360 nan 0.000 0.500 137 G N 1.419 110.189 108.800 -0.049 0.000 2.141 137 G HA2 -0.275 4.616 3.960 1.552 0.000 0.242 137 G HA3 -0.275 4.616 3.960 1.552 0.000 0.242 137 G C -0.218 174.671 174.900 -0.018 0.000 0.982 137 G CA 0.085 45.167 45.100 -0.031 0.000 0.662 137 G HN 0.296 nan 8.290 nan 0.000 0.527 138 N N -0.992 117.695 118.700 -0.022 0.000 2.477 138 N HA 0.731 6.402 4.740 1.552 0.000 0.284 138 N C -0.092 175.495 175.510 0.127 0.000 1.182 138 N CA -0.233 52.845 53.050 0.047 0.000 0.949 138 N CB 2.421 40.903 38.487 -0.009 0.000 1.204 138 N HN 0.630 nan 8.380 nan 0.000 0.526 139 V N -1.696 118.337 119.914 0.199 0.000 2.962 139 V HA 0.565 5.616 4.120 1.552 0.000 0.313 139 V C -0.678 175.512 176.094 0.160 0.000 1.099 139 V CA -1.026 61.363 62.300 0.148 0.000 0.971 139 V CB 1.838 33.650 31.823 -0.018 0.000 1.028 139 V HN 0.451 nan 8.190 nan 0.000 0.430 140 K N 2.320 122.719 120.400 -0.001 0.000 2.250 140 K HA 0.379 5.630 4.320 1.552 0.000 0.285 140 K C 0.450 176.930 176.600 -0.200 0.000 1.097 140 K CA -0.336 55.779 56.287 -0.286 0.000 0.913 140 K CB -0.145 32.181 32.500 -0.289 0.000 1.179 140 K HN 0.826 nan 8.250 nan 0.000 0.462 141 Y N 1.160 121.355 120.300 -0.174 0.000 2.333 141 Y HA -0.140 5.341 4.550 1.551 0.000 0.290 141 Y C 1.623 177.426 175.900 -0.161 0.000 1.144 141 Y CA 1.126 59.074 58.100 -0.253 0.000 1.228 141 Y CB -0.236 37.943 38.460 -0.468 0.000 0.985 141 Y HN 0.706 nan 8.280 nan 0.000 0.542 142 E N 0.993 121.043 120.200 -0.251 0.000 2.051 142 E HA -0.235 5.046 4.350 1.552 0.000 0.192 142 E C 1.320 177.974 176.600 0.089 0.000 0.991 142 E CA 1.587 57.977 56.400 -0.016 0.000 0.799 142 E CB -0.130 29.529 29.700 -0.068 0.000 0.748 142 E HN 0.536 nan 8.360 nan 0.000 0.449 143 D N 0.021 120.429 120.400 0.012 0.000 2.123 143 D HA -0.183 5.388 4.640 1.552 0.000 0.196 143 D C 1.714 178.079 176.300 0.107 0.000 0.992 143 D CA 0.939 54.968 54.000 0.049 0.000 0.833 143 D CB -0.497 40.315 40.800 0.020 0.000 0.954 143 D HN 0.259 nan 8.370 nan 0.000 0.455 144 F N 1.224 121.137 119.950 -0.062 0.000 2.102 144 F HA -0.227 5.230 4.527 1.551 0.000 0.298 144 F C 2.291 178.062 175.800 -0.048 0.000 1.105 144 F CA 0.909 58.863 58.000 -0.077 0.000 1.239 144 F CB -0.004 38.908 39.000 -0.147 0.000 0.991 144 F HN -0.228 nan 8.300 nan 0.000 0.474 145 V N 0.976 120.852 119.914 -0.064 0.000 2.287 145 V HA -0.362 4.689 4.120 1.552 0.000 0.248 145 V C 2.286 178.408 176.094 0.046 0.000 1.053 145 V CA 2.353 64.614 62.300 -0.066 0.000 1.027 145 V CB -0.757 31.149 31.823 0.138 0.000 0.646 145 V HN 0.305 nan 8.190 nan 0.000 0.447 146 K N -0.205 120.284 120.400 0.149 0.000 2.032 146 K HA -0.183 5.068 4.320 1.552 0.000 0.209 146 K C 2.300 178.896 176.600 -0.006 0.000 1.048 146 K CA 1.379 57.723 56.287 0.095 0.000 0.927 146 K CB -0.239 32.296 32.500 0.058 0.000 0.712 146 K HN 0.391 nan 8.250 nan 0.000 0.441 147 K N 0.635 121.008 120.400 -0.044 0.000 2.026 147 K HA -0.124 5.127 4.320 1.552 0.000 0.208 147 K C 2.188 178.704 176.600 -0.140 0.000 1.048 147 K CA 1.232 57.476 56.287 -0.072 0.000 0.929 147 K CB -0.360 32.117 32.500 -0.037 0.000 0.713 147 K HN -0.014 nan 8.250 nan 0.000 0.439 148 V N 1.883 121.629 119.914 -0.281 0.000 2.295 148 V HA -0.255 4.796 4.120 1.552 0.000 0.246 148 V C 2.394 178.406 176.094 -0.136 0.000 1.049 148 V CA 1.703 63.819 62.300 -0.306 0.000 1.024 148 V CB -0.388 31.110 31.823 -0.543 0.000 0.648 148 V HN 0.340 nan 8.190 nan 0.000 0.447 149 M N -0.477 119.091 119.600 -0.053 0.000 2.296 149 M HA -0.116 5.295 4.480 1.552 0.000 0.265 149 M C 2.245 178.553 176.300 0.014 0.000 1.064 149 M CA 1.828 57.151 55.300 0.040 0.000 1.109 149 M CB -0.472 32.216 32.600 0.145 0.000 1.396 149 M HN 0.417 nan 8.290 nan 0.000 0.430 150 A N 0.191 123.003 122.820 -0.013 0.000 1.970 150 A HA 0.368 5.619 4.320 1.552 0.000 0.216 150 A C 1.275 178.848 177.584 -0.018 0.000 1.170 150 A CA 1.287 53.316 52.037 -0.013 0.000 0.645 150 A CB -0.547 18.441 19.000 -0.020 0.000 0.816 150 A HN 0.560 nan 8.150 nan 0.000 0.447 151 G N -2.191 106.581 108.800 -0.046 0.000 2.462 151 G HA2 0.033 4.924 3.960 1.552 0.000 0.685 151 G HA3 0.033 4.924 3.960 1.552 0.000 0.685 151 G C -1.886 172.936 174.900 -0.129 0.000 1.295 151 G CA -0.191 44.869 45.100 -0.066 0.000 0.941 151 G HN 0.068 nan 8.290 nan 0.000 0.554 152 P HA 0.062 nan 4.420 nan 0.000 0.217 152 P C 0.286 177.217 177.300 -0.615 0.000 1.154 152 P CA 1.193 64.010 63.100 -0.473 0.000 0.841 152 P CB 0.037 31.338 31.700 -0.666 0.000 0.788 153 Y N 0.356 120.658 120.300 0.002 0.000 2.341 153 Y HA 0.363 5.841 4.550 1.547 0.000 0.340 153 Y C -1.826 174.074 175.900 0.000 0.000 0.997 153 Y CA -2.928 55.173 58.100 0.002 0.000 1.149 153 Y CB 0.353 38.815 38.460 0.003 0.000 1.171 153 Y HN -0.098 nan 8.280 nan 0.000 0.494 154 P HA 0.057 nan 4.420 nan 0.000 0.225 154 P C -0.932 176.382 177.300 0.023 0.000 1.768 154 P CA 0.306 63.422 63.100 0.027 0.000 0.943 154 P CB -0.163 31.547 31.700 0.016 0.000 1.936 155 D N -0.779 119.640 120.400 0.032 0.000 2.584 155 D HA 0.198 5.769 4.640 1.552 0.000 0.238 155 D C -0.615 175.704 176.300 0.032 0.000 1.302 155 D CA -0.616 53.398 54.000 0.023 0.000 0.884 155 D CB 0.464 41.279 40.800 0.024 0.000 1.456 155 D HN -0.175 nan 8.370 nan 0.000 0.528 156 K N 0.000 120.415 120.400 0.025 0.000 2.780 156 K HA 0.000 5.251 4.320 1.552 0.000 0.191 156 K CA 0.000 56.306 56.287 0.032 0.000 0.838 156 K CB 0.000 32.519 32.500 0.031 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543