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 1tg6_1_F DATA FIRST_RESID 1 DATA SEQUENCE PLIPIVVXXX XXXXXXYDIY SRLLRERIVC VMGPIDDSVA SLVIAQLLFL DATA SEQUENCE QSESNKKPIH MYINSPGGVV TAGLAIYDTM QYILNPICTW CVGQAASMGS DATA SEQUENCE LLLAAGTPGM RHSLPNSRIM IHQPSGGARG QATDIAIQAE EIMKLKKQLY DATA SEQUENCE NIYAKHTKQS LQVIESAMER DRYMSPMEAQ EFGILDKVLV HPPQDG 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 0.000 177.316 177.300 0.026 0.000 1.155 1 P CA 0.000 63.116 63.100 0.027 0.000 0.800 1 P CB 0.000 31.715 31.700 0.025 0.000 0.726 2 L N 1.342 122.586 121.223 0.035 0.000 3.009 2 L HA -0.154 4.187 4.340 0.001 0.000 0.302 2 L C 0.986 177.874 176.870 0.031 0.000 1.060 2 L CA 0.667 55.532 54.840 0.043 0.000 0.941 2 L CB 0.080 42.163 42.059 0.039 0.000 1.406 2 L HN 0.370 nan 8.230 nan 0.000 0.473 3 I N 6.887 127.485 120.570 0.047 0.000 2.906 3 I HA -0.052 4.119 4.170 0.001 0.000 0.301 3 I C -1.270 174.839 176.117 -0.013 0.000 1.221 3 I CA -1.018 60.301 61.300 0.032 0.000 1.435 3 I CB 0.502 38.564 38.000 0.103 0.000 1.345 3 I HN 0.466 nan 8.210 nan 0.000 0.558 4 P HA -0.004 nan 4.420 nan 0.000 0.264 4 P C -0.219 177.022 177.300 -0.098 0.000 1.173 4 P CA 0.367 63.417 63.100 -0.083 0.000 0.761 4 P CB 0.440 32.081 31.700 -0.098 0.000 0.794 5 I N 0.887 121.389 120.570 -0.114 0.000 3.217 5 I HA 0.774 4.945 4.170 0.001 0.000 0.308 5 I C -0.867 175.181 176.117 -0.115 0.000 1.091 5 I CA -1.176 60.031 61.300 -0.155 0.000 1.013 5 I CB 2.521 40.364 38.000 -0.262 0.000 1.250 5 I HN 0.183 nan 8.210 nan 0.000 0.496 6 V N 2.347 122.192 119.914 -0.114 0.000 2.739 6 V HA 0.777 4.897 4.120 0.001 0.000 0.293 6 V C -1.439 174.610 176.094 -0.076 0.000 1.199 6 V CA -0.148 62.105 62.300 -0.079 0.000 0.931 6 V CB 0.750 32.539 31.823 -0.057 0.000 1.052 6 V HN 0.902 nan 8.190 nan 0.000 0.441 18 D N 1.329 121.781 120.400 0.087 0.000 2.994 18 D HA -0.223 4.418 4.640 0.001 0.000 0.132 18 D C 0.889 177.257 176.300 0.113 0.000 0.958 18 D CA 1.227 55.370 54.000 0.239 0.000 0.548 18 D CB 0.391 41.731 40.800 0.900 0.000 0.979 18 D HN 0.579 nan 8.370 nan 0.000 0.428 19 I N 3.692 124.234 120.570 -0.046 0.000 2.286 19 I HA -0.220 3.951 4.170 0.001 0.000 0.248 19 I C 1.170 177.193 176.117 -0.156 0.000 1.115 19 I CA 1.542 62.744 61.300 -0.164 0.000 1.392 19 I CB -0.410 37.392 38.000 -0.329 0.000 1.065 19 I HN 0.598 nan 8.210 nan 0.000 0.418 20 Y N 0.167 120.505 120.300 0.063 0.000 2.220 20 Y HA -0.109 4.442 4.550 0.001 0.000 0.291 20 Y C 2.795 178.715 175.900 0.033 0.000 1.129 20 Y CA 1.424 59.549 58.100 0.041 0.000 1.161 20 Y CB -1.131 37.351 38.460 0.037 0.000 0.997 20 Y HN 0.103 nan 8.280 nan 0.000 0.522 21 S N -0.299 115.517 115.700 0.194 0.000 2.442 21 S HA -0.173 4.297 4.470 0.001 0.000 0.236 21 S C 2.015 176.674 174.600 0.098 0.000 1.007 21 S CA 1.131 59.396 58.200 0.109 0.000 0.965 21 S CB -0.198 63.050 63.200 0.079 0.000 0.773 21 S HN 0.253 nan 8.310 nan 0.000 0.504 22 R N 1.328 121.883 120.500 0.093 0.000 2.073 22 R HA 0.118 4.459 4.340 0.001 0.000 0.229 22 R C 1.759 178.086 176.300 0.045 0.000 1.120 22 R CA 1.085 57.221 56.100 0.059 0.000 0.967 22 R CB -0.855 29.461 30.300 0.026 0.000 0.862 22 R HN 0.264 nan 8.270 nan 0.000 0.436 23 L N 0.166 121.416 121.223 0.044 0.000 2.093 23 L HA -0.036 4.305 4.340 0.001 0.000 0.208 23 L C 2.057 178.941 176.870 0.023 0.000 1.085 23 L CA 1.122 55.971 54.840 0.015 0.000 0.755 23 L CB -0.865 41.202 42.059 0.013 0.000 0.904 23 L HN 0.223 nan 8.230 nan 0.000 0.435 24 L N -0.265 120.996 121.223 0.063 0.000 2.079 24 L HA -0.199 4.142 4.340 0.001 0.000 0.210 24 L C 2.711 179.650 176.870 0.114 0.000 1.081 24 L CA 1.574 56.468 54.840 0.089 0.000 0.752 24 L CB -0.556 41.563 42.059 0.099 0.000 0.896 24 L HN 0.208 nan 8.230 nan 0.000 0.433 25 R N -0.250 120.308 120.500 0.098 0.000 2.127 25 R HA -0.124 4.217 4.340 0.001 0.000 0.238 25 R C 1.195 177.537 176.300 0.071 0.000 1.134 25 R CA 1.393 57.551 56.100 0.097 0.000 0.975 25 R CB -0.082 30.264 30.300 0.076 0.000 0.865 25 R HN 0.383 nan 8.270 nan 0.000 0.447 26 E N 0.780 121.012 120.200 0.053 0.000 2.368 26 E HA 0.045 4.396 4.350 0.001 0.000 0.188 26 E C -0.396 176.248 176.600 0.074 0.000 1.061 26 E CA -0.050 56.379 56.400 0.049 0.000 0.933 26 E CB 0.210 29.923 29.700 0.020 0.000 1.091 26 E HN 0.261 nan 8.360 nan 0.000 0.458 27 R N 0.302 120.843 120.500 0.069 0.000 3.422 27 R HA -0.164 4.176 4.340 0.001 0.000 0.267 27 R C -0.313 176.030 176.300 0.071 0.000 1.074 27 R CA 0.456 56.596 56.100 0.066 0.000 0.718 27 R CB -2.112 28.216 30.300 0.046 0.000 1.157 27 R HN 0.215 nan 8.270 nan 0.000 0.440 28 I N 0.592 121.168 120.570 0.010 0.000 2.406 28 I HA 0.349 4.520 4.170 0.001 0.000 0.290 28 I C 0.268 176.327 176.117 -0.096 0.000 0.999 28 I CA -1.074 60.153 61.300 -0.120 0.000 1.124 28 I CB 2.106 39.887 38.000 -0.365 0.000 1.289 28 I HN -0.205 nan 8.210 nan 0.000 0.441 29 V N 5.341 125.208 119.914 -0.078 0.000 2.495 29 V HA 0.326 4.447 4.120 0.001 0.000 0.298 29 V C -0.352 175.732 176.094 -0.017 0.000 1.031 29 V CA -0.583 61.707 62.300 -0.017 0.000 0.871 29 V CB 1.714 33.556 31.823 0.032 0.000 0.988 29 V HN 0.788 nan 8.190 nan 0.000 0.432 30 C N 4.792 124.093 119.300 0.000 0.000 2.295 30 C HA 0.604 5.065 4.460 0.001 0.000 0.331 30 C C 0.366 175.375 174.990 0.031 0.000 1.280 30 C CA -0.706 58.343 59.018 0.052 0.000 1.746 30 C CB 0.714 28.481 27.740 0.045 0.000 2.328 30 C HN 0.637 nan 8.230 nan 0.000 0.521 31 V N 6.358 126.322 119.914 0.084 0.000 2.275 31 V HA 0.431 4.552 4.120 0.001 0.000 0.272 31 V C 0.036 176.168 176.094 0.064 0.000 1.028 31 V CA -0.001 62.335 62.300 0.060 0.000 0.810 31 V CB 0.348 32.221 31.823 0.082 0.000 1.043 31 V HN 0.936 nan 8.190 nan 0.000 0.453 32 M N 2.870 122.486 119.600 0.026 0.000 2.395 32 M HA 0.948 5.428 4.480 0.001 0.000 0.307 32 M C 0.206 176.518 176.300 0.019 0.000 1.091 32 M CA -0.266 55.053 55.300 0.032 0.000 0.919 32 M CB 2.195 34.810 32.600 0.025 0.000 1.662 32 M HN 0.775 nan 8.290 nan 0.000 0.440 33 G N 2.460 111.280 108.800 0.032 0.000 2.757 33 G HA2 -0.069 3.892 3.960 0.001 0.000 0.638 33 G HA3 -0.069 3.892 3.960 0.001 0.000 0.638 33 G C -3.246 171.671 174.900 0.029 0.000 1.344 33 G CA -1.015 44.101 45.100 0.027 0.000 0.855 33 G HN 0.692 nan 8.290 nan 0.000 0.537 34 P HA 0.282 nan 4.420 nan 0.000 0.265 34 P C 0.220 177.536 177.300 0.026 0.000 1.193 34 P CA 0.265 63.383 63.100 0.030 0.000 0.765 34 P CB 0.342 32.059 31.700 0.028 0.000 0.823 35 I N 3.673 124.262 120.570 0.031 0.000 2.371 35 I HA 0.171 4.342 4.170 0.001 0.000 0.290 35 I C 0.865 176.996 176.117 0.024 0.000 1.028 35 I CA 0.220 61.537 61.300 0.028 0.000 1.345 35 I CB 0.543 38.564 38.000 0.036 0.000 1.407 35 I HN 0.445 nan 8.210 nan 0.000 0.501 36 D N 3.034 123.444 120.400 0.017 0.000 2.744 36 D HA 0.201 4.841 4.640 0.001 0.000 0.304 36 D C 0.064 176.370 176.300 0.010 0.000 1.179 36 D CA -0.611 53.397 54.000 0.014 0.000 1.024 36 D CB 0.571 41.377 40.800 0.011 0.000 1.453 36 D HN 0.223 nan 8.370 nan 0.000 0.529 37 D N -0.497 119.907 120.400 0.007 0.000 2.218 37 D HA -0.143 4.498 4.640 0.001 0.000 0.204 37 D C 1.606 177.906 176.300 -0.000 0.000 0.976 37 D CA 1.279 55.282 54.000 0.004 0.000 0.853 37 D CB -0.142 40.659 40.800 0.002 0.000 0.939 37 D HN 0.299 nan 8.370 nan 0.000 0.481 38 S N -0.350 115.349 115.700 -0.002 0.000 2.368 38 S HA -0.096 4.375 4.470 0.001 0.000 0.224 38 S C 2.091 176.686 174.600 -0.009 0.000 1.029 38 S CA 0.726 58.922 58.200 -0.006 0.000 0.988 38 S CB -0.121 63.075 63.200 -0.007 0.000 0.838 38 S HN 0.029 nan 8.310 nan 0.000 0.462 39 V N 2.140 122.051 119.914 -0.006 0.000 2.307 39 V HA -0.071 4.050 4.120 0.001 0.000 0.245 39 V C 2.859 178.952 176.094 -0.002 0.000 1.045 39 V CA 1.654 63.949 62.300 -0.008 0.000 1.024 39 V CB -1.371 30.452 31.823 -0.001 0.000 0.651 39 V HN 0.586 nan 8.190 nan 0.000 0.449 40 A N -0.288 122.536 122.820 0.006 0.000 1.892 40 A HA -0.298 4.023 4.320 0.001 0.000 0.218 40 A C 2.584 180.171 177.584 0.004 0.000 1.188 40 A CA 2.545 54.588 52.037 0.011 0.000 0.631 40 A CB -1.008 18.000 19.000 0.014 0.000 0.822 40 A HN 0.507 nan 8.150 nan 0.000 0.447 41 S N -0.964 114.735 115.700 -0.001 0.000 2.370 41 S HA -0.142 4.329 4.470 0.001 0.000 0.226 41 S C 1.957 176.552 174.600 -0.008 0.000 1.033 41 S CA 1.540 59.736 58.200 -0.006 0.000 1.011 41 S CB -0.375 62.819 63.200 -0.009 0.000 0.852 41 S HN 0.386 nan 8.310 nan 0.000 0.457 42 L N 1.596 122.810 121.223 -0.014 0.000 2.027 42 L HA 0.018 4.359 4.340 0.001 0.000 0.206 42 L C 2.514 179.378 176.870 -0.010 0.000 1.074 42 L CA 1.573 56.400 54.840 -0.022 0.000 0.745 42 L CB -1.399 40.639 42.059 -0.035 0.000 0.898 42 L HN 0.265 nan 8.230 nan 0.000 0.433 43 V N 0.151 120.064 119.914 -0.002 0.000 2.295 43 V HA -0.308 3.812 4.120 0.001 0.000 0.246 43 V C 2.596 178.705 176.094 0.025 0.000 1.049 43 V CA 1.775 64.083 62.300 0.013 0.000 1.024 43 V CB -0.270 31.565 31.823 0.019 0.000 0.648 43 V HN 0.321 nan 8.190 nan 0.000 0.447 44 I N 0.268 120.850 120.570 0.019 0.000 2.226 44 I HA -0.247 3.923 4.170 0.001 0.000 0.245 44 I C 2.668 178.806 176.117 0.035 0.000 1.100 44 I CA 1.406 62.719 61.300 0.023 0.000 1.374 44 I CB -0.577 37.428 38.000 0.008 0.000 1.057 44 I HN 0.299 nan 8.210 nan 0.000 0.413 45 A N 0.352 123.187 122.820 0.025 0.000 1.883 45 A HA -0.293 4.028 4.320 0.001 0.000 0.217 45 A C 2.243 179.876 177.584 0.081 0.000 1.186 45 A CA 1.831 53.888 52.037 0.034 0.000 0.624 45 A CB -0.686 18.314 19.000 -0.000 0.000 0.822 45 A HN 0.489 nan 8.150 nan 0.000 0.444 46 Q N -0.486 119.358 119.800 0.072 0.000 2.050 46 Q HA -0.084 4.257 4.340 0.001 0.000 0.202 46 Q C 2.150 178.255 176.000 0.175 0.000 0.980 46 Q CA 1.442 57.327 55.803 0.137 0.000 0.840 46 Q CB -0.361 28.426 28.738 0.082 0.000 0.898 46 Q HN 0.681 nan 8.270 nan 0.000 0.424 47 L N 0.404 121.688 121.223 0.102 0.000 2.012 47 L HA -0.234 4.107 4.340 0.001 0.000 0.210 47 L C 2.360 179.277 176.870 0.079 0.000 1.073 47 L CA 1.107 55.992 54.840 0.076 0.000 0.748 47 L CB -0.505 41.586 42.059 0.054 0.000 0.891 47 L HN 0.264 nan 8.230 nan 0.000 0.431 48 L N -1.333 119.949 121.223 0.097 0.000 2.083 48 L HA -0.249 4.092 4.340 0.001 0.000 0.209 48 L C 2.571 179.506 176.870 0.108 0.000 1.083 48 L CA 1.136 56.034 54.840 0.097 0.000 0.752 48 L CB -0.547 41.566 42.059 0.090 0.000 0.899 48 L HN 0.212 nan 8.230 nan 0.000 0.433 49 F N 0.838 120.793 119.950 0.009 0.000 2.102 49 F HA -0.198 4.330 4.527 0.002 0.000 0.298 49 F C 2.163 177.966 175.800 0.004 0.000 1.105 49 F CA 1.498 59.500 58.000 0.003 0.000 1.239 49 F CB -0.332 38.666 39.000 -0.003 0.000 0.991 49 F HN -0.141 nan 8.300 nan 0.000 0.474 50 L N 0.082 121.195 121.223 -0.183 0.000 2.083 50 L HA -0.237 4.104 4.340 0.001 0.000 0.209 50 L C 2.654 179.391 176.870 -0.222 0.000 1.083 50 L CA 1.772 56.444 54.840 -0.281 0.000 0.752 50 L CB -0.913 41.107 42.059 -0.065 0.000 0.899 50 L HN 0.316 nan 8.230 nan 0.000 0.433 51 Q N -0.579 119.150 119.800 -0.118 0.000 2.167 51 Q HA -0.215 4.125 4.340 0.001 0.000 0.202 51 Q C 2.380 178.312 176.000 -0.113 0.000 0.970 51 Q CA 1.688 57.437 55.803 -0.089 0.000 0.855 51 Q CB 0.056 28.775 28.738 -0.031 0.000 0.911 51 Q HN 0.374 nan 8.270 nan 0.000 0.438 52 S N 0.020 115.636 115.700 -0.140 0.000 2.383 52 S HA -0.131 4.340 4.470 0.001 0.000 0.227 52 S C 1.625 176.114 174.600 -0.186 0.000 1.026 52 S CA 1.031 59.153 58.200 -0.130 0.000 0.981 52 S CB -0.072 63.071 63.200 -0.094 0.000 0.818 52 S HN 0.394 nan 8.310 nan 0.000 0.472 53 E N 0.694 120.699 120.200 -0.324 0.000 2.150 53 E HA 0.036 4.387 4.350 0.001 0.000 0.193 53 E C 0.619 177.120 176.600 -0.165 0.000 0.985 53 E CA 0.565 56.794 56.400 -0.286 0.000 0.814 53 E CB 0.042 29.490 29.700 -0.420 0.000 0.752 53 E HN 0.393 nan 8.360 nan 0.000 0.466 54 S N 0.497 116.108 115.700 -0.149 0.000 2.582 54 S HA 0.109 4.580 4.470 0.001 0.000 0.296 54 S C -0.571 173.975 174.600 -0.090 0.000 1.118 54 S CA -0.697 57.444 58.200 -0.098 0.000 0.947 54 S CB 0.219 63.370 63.200 -0.082 0.000 1.131 54 S HN 0.119 nan 8.310 nan 0.000 0.453 55 N N 4.101 122.756 118.700 -0.075 0.000 2.314 55 N HA 0.221 4.962 4.740 0.001 0.000 0.200 55 N C 0.620 176.089 175.510 -0.068 0.000 1.135 55 N CA -0.089 52.916 53.050 -0.075 0.000 0.835 55 N CB 0.086 38.528 38.487 -0.075 0.000 0.989 55 N HN 0.636 nan 8.380 nan 0.000 0.478 56 K N -0.169 120.196 120.400 -0.060 0.000 2.424 56 K HA 0.168 4.488 4.320 0.001 0.000 0.198 56 K C -0.052 176.521 176.600 -0.045 0.000 1.190 56 K CA -0.096 56.161 56.287 -0.050 0.000 0.935 56 K CB 0.705 33.182 32.500 -0.040 0.000 1.087 56 K HN 0.028 nan 8.250 nan 0.000 0.524 57 K N 2.622 122.994 120.400 -0.046 0.000 2.401 57 K HA 0.106 4.427 4.320 0.001 0.000 0.278 57 K C -2.601 173.965 176.600 -0.058 0.000 1.018 57 K CA -1.605 54.658 56.287 -0.040 0.000 0.981 57 K CB 0.315 32.793 32.500 -0.035 0.000 0.933 57 K HN -0.151 nan 8.250 nan 0.000 0.477 58 P HA 0.003 nan 4.420 nan 0.000 0.269 58 P C -0.536 176.654 177.300 -0.182 0.000 1.217 58 P CA 0.355 63.382 63.100 -0.121 0.000 0.783 58 P CB 0.508 32.133 31.700 -0.126 0.000 0.898 59 I N 1.645 122.088 120.570 -0.211 0.000 2.545 59 I HA 0.284 4.455 4.170 0.001 0.000 0.292 59 I C 0.084 176.077 176.117 -0.206 0.000 1.040 59 I CA -0.779 60.423 61.300 -0.163 0.000 1.068 59 I CB 1.541 39.507 38.000 -0.057 0.000 1.251 59 I HN 0.320 nan 8.210 nan 0.000 0.424 60 H N 6.670 125.817 119.070 0.128 0.000 2.459 60 H HA 0.459 5.016 4.556 0.001 0.000 0.332 60 H C -0.909 174.515 175.328 0.159 0.000 1.094 60 H CA -0.505 55.690 56.048 0.245 0.000 1.224 60 H CB 2.339 32.211 29.762 0.183 0.000 1.449 60 H HN 0.440 nan 8.280 nan 0.000 0.484 61 M N 4.157 124.033 119.600 0.460 0.000 2.085 61 M HA 0.228 4.709 4.480 0.001 0.000 0.309 61 M C -1.649 174.995 176.300 0.574 0.000 0.947 61 M CA -0.779 54.723 55.300 0.337 0.000 0.918 61 M CB 0.776 33.511 32.600 0.226 0.000 1.504 61 M HN 0.364 nan 8.290 nan 0.000 0.420 62 Y N 5.437 125.894 120.300 0.261 0.000 2.336 62 Y HA 0.470 5.021 4.550 0.001 0.000 0.335 62 Y C -0.122 175.882 175.900 0.172 0.000 1.046 62 Y CA -0.950 57.285 58.100 0.224 0.000 1.198 62 Y CB 0.471 39.002 38.460 0.118 0.000 1.182 62 Y HN 0.537 nan 8.280 nan 0.000 0.502 63 I N 4.098 124.860 120.570 0.320 0.000 2.418 63 I HA 0.276 4.446 4.170 0.001 0.000 0.287 63 I C -0.346 175.860 176.117 0.149 0.000 1.008 63 I CA -0.659 60.762 61.300 0.202 0.000 1.104 63 I CB 1.722 39.825 38.000 0.171 0.000 1.264 63 I HN 0.448 nan 8.210 nan 0.000 0.438 64 N N 4.412 123.182 118.700 0.118 0.000 2.685 64 N HA 0.299 5.040 4.740 0.001 0.000 0.252 64 N C -1.691 173.863 175.510 0.073 0.000 1.261 64 N CA -0.136 52.968 53.050 0.090 0.000 0.768 64 N CB 1.454 39.993 38.487 0.086 0.000 1.304 64 N HN 0.574 nan 8.380 nan 0.000 0.536 65 S N 2.670 118.410 115.700 0.066 0.000 2.540 65 S HA 0.619 5.090 4.470 0.001 0.000 0.275 65 S C -2.418 172.210 174.600 0.047 0.000 1.123 65 S CA -1.166 57.067 58.200 0.055 0.000 0.907 65 S CB 1.764 64.997 63.200 0.055 0.000 1.081 65 S HN 0.326 nan 8.310 nan 0.000 0.476 66 P HA 0.316 nan 4.420 nan 0.000 0.255 66 P C 0.804 178.123 177.300 0.031 0.000 1.248 66 P CA 0.786 63.908 63.100 0.038 0.000 0.807 66 P CB -0.014 31.713 31.700 0.044 0.000 1.150 67 G N -1.433 107.391 108.800 0.040 0.000 2.297 67 G HA2 0.351 4.312 3.960 0.001 0.000 0.209 67 G HA3 0.351 4.312 3.960 0.001 0.000 0.209 67 G C -0.448 174.485 174.900 0.055 0.000 1.267 67 G CA -0.256 44.875 45.100 0.052 0.000 1.127 67 G HN 0.536 nan 8.290 nan 0.000 0.498 68 G N -2.584 106.254 108.800 0.063 0.000 2.368 68 G HA2 0.535 4.496 3.960 0.001 0.000 0.269 68 G HA3 0.535 4.496 3.960 0.001 0.000 0.269 68 G C -0.772 174.156 174.900 0.046 0.000 1.291 68 G CA 0.517 45.647 45.100 0.049 0.000 0.903 68 G HN 1.769 nan 8.290 nan 0.000 0.483 69 V N 1.526 121.460 119.914 0.034 0.000 2.529 69 V HA 0.178 4.299 4.120 0.001 0.000 0.292 69 V C 1.983 178.094 176.094 0.029 0.000 1.028 69 V CA 0.225 62.541 62.300 0.027 0.000 1.074 69 V CB 0.935 32.769 31.823 0.019 0.000 0.958 69 V HN 0.698 nan 8.190 nan 0.000 0.481 70 V N 4.622 124.552 119.914 0.026 0.000 2.231 70 V HA -0.272 3.849 4.120 0.001 0.000 0.248 70 V C 2.587 178.693 176.094 0.020 0.000 1.054 70 V CA 2.820 65.134 62.300 0.024 0.000 1.015 70 V CB -1.088 30.743 31.823 0.013 0.000 0.638 70 V HN 1.156 nan 8.190 nan 0.000 0.444 71 T N -0.867 113.696 114.554 0.015 0.000 2.788 71 T HA -0.159 4.192 4.350 0.001 0.000 0.268 71 T C 1.894 176.608 174.700 0.023 0.000 1.044 71 T CA 1.568 63.678 62.100 0.017 0.000 1.139 71 T CB -0.556 68.318 68.868 0.010 0.000 0.867 71 T HN 0.504 nan 8.240 nan 0.000 0.454 72 A N 1.772 124.605 122.820 0.022 0.000 1.933 72 A HA 0.257 4.578 4.320 0.001 0.000 0.218 72 A C 2.722 180.327 177.584 0.035 0.000 1.175 72 A CA 1.605 53.657 52.037 0.024 0.000 0.628 72 A CB -1.543 17.469 19.000 0.021 0.000 0.814 72 A HN 0.624 nan 8.150 nan 0.000 0.444 73 G N -0.397 108.426 108.800 0.039 0.000 2.408 73 G HA2 -0.092 3.869 3.960 0.001 0.000 0.217 73 G HA3 -0.092 3.869 3.960 0.001 0.000 0.217 73 G C 1.509 176.452 174.900 0.072 0.000 1.150 73 G CA 0.879 46.009 45.100 0.049 0.000 0.776 73 G HN 0.425 nan 8.290 nan 0.000 0.542 74 L N 0.549 121.809 121.223 0.062 0.000 2.141 74 L HA 0.007 4.348 4.340 0.001 0.000 0.209 74 L C 3.342 180.294 176.870 0.136 0.000 1.094 74 L CA 0.762 55.664 54.840 0.104 0.000 0.763 74 L CB -0.307 41.787 42.059 0.058 0.000 0.908 74 L HN 0.313 nan 8.230 nan 0.000 0.437 75 A N 0.373 123.238 122.820 0.075 0.000 1.902 75 A HA -0.168 4.153 4.320 0.001 0.000 0.217 75 A C 2.127 179.739 177.584 0.047 0.000 1.181 75 A CA 1.266 53.331 52.037 0.046 0.000 0.623 75 A CB -0.363 18.651 19.000 0.022 0.000 0.818 75 A HN 0.244 nan 8.150 nan 0.000 0.443 76 I N -1.524 119.083 120.570 0.062 0.000 2.202 76 I HA -0.189 3.982 4.170 0.001 0.000 0.242 76 I C 2.385 178.537 176.117 0.058 0.000 1.091 76 I CA 1.385 62.717 61.300 0.053 0.000 1.368 76 I CB -1.668 36.366 38.000 0.058 0.000 1.058 76 I HN 0.560 nan 8.210 nan 0.000 0.410 77 Y N 2.471 122.759 120.300 -0.019 0.000 2.081 77 Y HA -0.310 4.240 4.550 0.001 0.000 0.280 77 Y C 2.337 178.234 175.900 -0.005 0.000 1.163 77 Y CA 2.050 60.128 58.100 -0.037 0.000 1.135 77 Y CB -0.425 38.000 38.460 -0.059 0.000 0.970 77 Y HN 0.175 nan 8.280 nan 0.000 0.498 78 D N -0.760 119.609 120.400 -0.051 0.000 2.149 78 D HA -0.156 4.484 4.640 0.001 0.000 0.198 78 D C 2.146 178.394 176.300 -0.087 0.000 0.990 78 D CA 1.985 55.923 54.000 -0.103 0.000 0.839 78 D CB -0.405 40.411 40.800 0.027 0.000 0.948 78 D HN 0.427 nan 8.370 nan 0.000 0.460 79 T N 0.491 115.017 114.554 -0.047 0.000 2.777 79 T HA -0.092 4.258 4.350 0.001 0.000 0.266 79 T C 2.139 176.849 174.700 0.016 0.000 1.040 79 T CA 0.837 62.940 62.100 0.005 0.000 1.141 79 T CB -0.094 68.776 68.868 0.003 0.000 0.868 79 T HN 0.150 nan 8.240 nan 0.000 0.444 80 M N 0.840 120.401 119.600 -0.065 0.000 2.080 80 M HA -0.136 4.345 4.480 0.001 0.000 0.260 80 M C 2.607 178.840 176.300 -0.110 0.000 1.068 80 M CA 1.410 56.660 55.300 -0.084 0.000 1.109 80 M CB -0.345 32.182 32.600 -0.122 0.000 1.342 80 M HN 0.092 nan 8.290 nan 0.000 0.405 81 Q N -0.777 118.895 119.800 -0.213 0.000 2.119 81 Q HA -0.157 4.183 4.340 0.001 0.000 0.201 81 Q C 1.857 177.829 176.000 -0.045 0.000 0.972 81 Q CA 1.598 57.298 55.803 -0.170 0.000 0.847 81 Q CB -0.858 27.699 28.738 -0.301 0.000 0.903 81 Q HN 0.645 nan 8.270 nan 0.000 0.433 82 Y N 2.265 122.492 120.300 -0.123 0.000 2.163 82 Y HA -0.090 4.461 4.550 0.001 0.000 0.288 82 Y C 1.239 177.105 175.900 -0.058 0.000 1.136 82 Y CA 0.341 58.396 58.100 -0.074 0.000 1.147 82 Y CB -0.109 38.316 38.460 -0.059 0.000 0.987 82 Y HN 0.088 nan 8.280 nan 0.000 0.509 83 I N -0.259 120.292 120.570 -0.031 0.000 2.813 83 I HA -0.054 4.116 4.170 0.001 0.000 0.287 83 I C 0.927 176.937 176.117 -0.178 0.000 1.196 83 I CA -0.015 61.198 61.300 -0.144 0.000 1.421 83 I CB 0.683 38.681 38.000 -0.003 0.000 1.365 83 I HN 0.232 nan 8.210 nan 0.000 0.591 84 L N 2.687 123.797 121.223 -0.189 0.000 2.201 84 L HA -0.047 4.294 4.340 0.001 0.000 0.212 84 L C 0.754 177.566 176.870 -0.096 0.000 1.105 84 L CA 0.694 55.447 54.840 -0.144 0.000 0.775 84 L CB -1.104 40.874 42.059 -0.135 0.000 0.913 84 L HN 0.723 nan 8.230 nan 0.000 0.440 85 N N 0.740 119.390 118.700 -0.083 0.000 2.407 85 N HA 0.080 4.821 4.740 0.001 0.000 0.250 85 N C -2.413 173.061 175.510 -0.061 0.000 1.236 85 N CA -0.722 52.287 53.050 -0.068 0.000 0.879 85 N CB -0.165 38.283 38.487 -0.065 0.000 1.088 85 N HN -0.070 nan 8.380 nan 0.000 0.450 86 P HA 0.210 nan 4.420 nan 0.000 0.271 86 P C -0.548 176.719 177.300 -0.056 0.000 1.218 86 P CA 0.136 63.208 63.100 -0.047 0.000 0.780 86 P CB 0.693 32.370 31.700 -0.037 0.000 0.901 87 I N 2.338 122.882 120.570 -0.043 0.000 2.439 87 I HA 0.258 4.429 4.170 0.001 0.000 0.285 87 I C -0.589 175.521 176.117 -0.013 0.000 1.021 87 I CA -0.662 60.617 61.300 -0.034 0.000 1.091 87 I CB 1.318 39.304 38.000 -0.022 0.000 1.242 87 I HN 0.212 nan 8.210 nan 0.000 0.439 88 C N 4.055 123.371 119.300 0.027 0.000 2.347 88 C HA 0.565 5.025 4.460 0.001 0.000 0.353 88 C C 0.968 176.024 174.990 0.109 0.000 1.273 88 C CA -0.504 58.560 59.018 0.076 0.000 1.861 88 C CB 0.295 28.237 27.740 0.336 0.000 2.420 88 C HN 0.777 nan 8.230 nan 0.000 0.542 89 T N -0.189 114.325 114.554 -0.067 0.000 2.895 89 T HA 0.686 5.037 4.350 0.001 0.000 0.283 89 T C -1.281 173.386 174.700 -0.055 0.000 1.014 89 T CA -0.462 61.677 62.100 0.065 0.000 1.037 89 T CB 0.903 69.795 68.868 0.040 0.000 1.006 89 T HN 0.727 nan 8.240 nan 0.000 0.468 90 W N 1.169 122.633 121.300 0.273 0.000 2.687 90 W HA 0.514 5.174 4.660 0.001 0.000 0.328 90 W C -0.338 176.250 176.519 0.115 0.000 1.012 90 W CA -1.214 56.252 57.345 0.203 0.000 1.262 90 W CB 1.185 30.724 29.460 0.132 0.000 1.331 90 W HN 0.911 nan 8.180 nan 0.000 0.433 91 C N 4.836 124.294 119.300 0.264 0.000 2.464 91 C HA 0.680 5.141 4.460 0.001 0.000 0.370 91 C C 0.065 175.137 174.990 0.137 0.000 1.267 91 C CA -0.079 59.042 59.018 0.171 0.000 1.781 91 C CB -1.256 26.555 27.740 0.117 0.000 2.431 91 C HN 0.439 nan 8.230 nan 0.000 0.556 92 V N 8.240 128.218 119.914 0.107 0.000 2.407 92 V HA 0.715 4.836 4.120 0.001 0.000 0.291 92 V C 1.038 177.169 176.094 0.062 0.000 1.018 92 V CA 0.841 63.178 62.300 0.061 0.000 0.842 92 V CB 0.783 32.614 31.823 0.013 0.000 0.996 92 V HN 1.325 nan 8.190 nan 0.000 0.426 93 G N 4.732 113.564 108.800 0.054 0.000 5.426 93 G HA2 -0.243 3.718 3.960 0.001 0.000 0.297 93 G HA3 -0.243 3.718 3.960 0.001 0.000 0.297 93 G C 0.085 175.017 174.900 0.054 0.000 1.422 93 G CA 0.799 45.929 45.100 0.050 0.000 0.938 93 G HN 1.245 nan 8.290 nan 0.000 0.754 94 Q N -1.014 118.823 119.800 0.061 0.000 2.578 94 Q HA 0.693 5.034 4.340 0.001 0.000 0.284 94 Q C -1.178 174.861 176.000 0.065 0.000 0.960 94 Q CA -0.278 55.563 55.803 0.063 0.000 0.809 94 Q CB 1.590 30.366 28.738 0.063 0.000 1.462 94 Q HN 1.980 nan 8.270 nan 0.000 0.392 95 A N 1.022 123.877 122.820 0.058 0.000 2.815 95 A HA 0.791 5.112 4.320 0.001 0.000 0.318 95 A C -0.950 176.650 177.584 0.026 0.000 1.186 95 A CA 0.059 52.129 52.037 0.054 0.000 0.754 95 A CB 0.693 19.732 19.000 0.065 0.000 1.151 95 A HN 0.889 nan 8.150 nan 0.000 0.452 96 A N 1.157 123.982 122.820 0.008 0.000 2.325 96 A HA 0.897 5.218 4.320 0.001 0.000 0.333 96 A C 0.882 178.428 177.584 -0.063 0.000 1.155 96 A CA 0.436 52.437 52.037 -0.061 0.000 0.814 96 A CB 0.803 19.765 19.000 -0.063 0.000 1.206 96 A HN 2.152 nan 8.150 nan 0.000 0.482 97 S N -0.191 115.414 115.700 -0.158 0.000 3.949 97 S HA -0.245 4.225 4.470 0.001 0.000 0.626 97 S C 1.586 176.242 174.600 0.093 0.000 2.168 97 S CA 1.459 59.625 58.200 -0.057 0.000 4.124 97 S CB -1.026 62.183 63.200 0.015 0.000 0.220 97 S HN 0.889 nan 8.310 nan 0.000 0.750 98 M N 1.491 121.156 119.600 0.108 0.000 2.337 98 M HA -0.067 4.413 4.480 0.001 0.000 0.261 98 M C 2.235 178.575 176.300 0.066 0.000 1.067 98 M CA 2.103 57.458 55.300 0.093 0.000 1.074 98 M CB -2.276 30.366 32.600 0.071 0.000 1.395 98 M HN 0.717 nan 8.290 nan 0.000 0.431 99 G N -0.019 108.817 108.800 0.061 0.000 2.418 99 G HA2 -0.193 3.768 3.960 0.001 0.000 0.217 99 G HA3 -0.193 3.768 3.960 0.001 0.000 0.217 99 G C 1.662 176.598 174.900 0.061 0.000 1.158 99 G CA 1.322 46.456 45.100 0.057 0.000 0.771 99 G HN 0.605 nan 8.290 nan 0.000 0.545 100 S N 0.080 115.825 115.700 0.076 0.000 2.453 100 S HA 0.082 4.553 4.470 0.001 0.000 0.231 100 S C 2.267 176.923 174.600 0.094 0.000 1.005 100 S CA 0.920 59.180 58.200 0.101 0.000 0.949 100 S CB -0.167 63.103 63.200 0.116 0.000 0.774 100 S HN 0.297 nan 8.310 nan 0.000 0.510 101 L N 0.719 121.965 121.223 0.037 0.000 2.056 101 L HA 0.114 4.455 4.340 0.001 0.000 0.207 101 L C 2.345 179.111 176.870 -0.174 0.000 1.078 101 L CA 1.188 55.857 54.840 -0.284 0.000 0.749 101 L CB -0.278 41.563 42.059 -0.363 0.000 0.901 101 L HN 0.313 nan 8.230 nan 0.000 0.433 102 L N -0.819 120.379 121.223 -0.041 0.000 2.093 102 L HA -0.220 4.121 4.340 0.001 0.000 0.208 102 L C 2.510 179.380 176.870 -0.000 0.000 1.085 102 L CA 0.757 55.603 54.840 0.010 0.000 0.755 102 L CB -0.612 41.476 42.059 0.049 0.000 0.904 102 L HN 0.344 nan 8.230 nan 0.000 0.435 103 L N 0.626 121.858 121.223 0.016 0.000 1.994 103 L HA -0.146 4.195 4.340 0.001 0.000 0.208 103 L C 2.589 179.449 176.870 -0.016 0.000 1.071 103 L CA 2.127 56.981 54.840 0.024 0.000 0.745 103 L CB -0.747 41.342 42.059 0.049 0.000 0.892 103 L HN 0.130 nan 8.230 nan 0.000 0.431 104 A N -0.770 122.036 122.820 -0.025 0.000 2.125 104 A HA 0.066 4.387 4.320 0.001 0.000 0.219 104 A C 2.210 179.719 177.584 -0.125 0.000 1.156 104 A CA 1.274 53.295 52.037 -0.027 0.000 0.671 104 A CB -0.976 18.033 19.000 0.015 0.000 0.794 104 A HN 0.581 nan 8.150 nan 0.000 0.459 105 A N -0.344 122.347 122.820 -0.214 0.000 2.251 105 A HA 0.462 4.783 4.320 0.001 0.000 0.209 105 A C 1.377 178.876 177.584 -0.141 0.000 1.187 105 A CA 0.571 52.388 52.037 -0.366 0.000 0.823 105 A CB -0.797 18.109 19.000 -0.157 0.000 0.846 105 A HN 0.646 nan 8.150 nan 0.000 0.486 106 G N -0.553 108.206 108.800 -0.068 0.000 2.636 106 G HA2 0.375 4.336 3.960 0.001 0.000 0.246 106 G HA3 0.375 4.336 3.960 0.001 0.000 0.246 106 G C 0.100 174.991 174.900 -0.014 0.000 1.216 106 G CA 0.011 45.086 45.100 -0.043 0.000 0.854 106 G HN 0.173 nan 8.290 nan 0.000 0.572 107 T N 2.819 117.358 114.554 -0.024 0.000 2.908 107 T HA 0.193 4.543 4.350 0.001 0.000 0.301 107 T C -2.013 172.669 174.700 -0.030 0.000 1.019 107 T CA -0.076 62.016 62.100 -0.014 0.000 1.152 107 T CB 0.736 69.588 68.868 -0.027 0.000 0.966 107 T HN 0.234 nan 8.240 nan 0.000 0.540 108 P HA 0.139 nan 4.420 nan 0.000 0.264 108 P C 1.042 178.306 177.300 -0.060 0.000 1.183 108 P CA 0.974 64.058 63.100 -0.026 0.000 0.763 108 P CB 0.185 31.875 31.700 -0.016 0.000 0.807 109 G N 2.630 111.375 108.800 -0.092 0.000 2.179 109 G HA2 -0.304 3.657 3.960 0.001 0.000 0.260 109 G HA3 -0.304 3.657 3.960 0.001 0.000 0.260 109 G C 0.451 175.239 174.900 -0.187 0.000 0.977 109 G CA 0.275 45.309 45.100 -0.110 0.000 0.641 109 G HN 0.524 nan 8.290 nan 0.000 0.533 110 M N 0.050 119.500 119.600 -0.250 0.000 2.705 110 M HA 0.322 4.803 4.480 0.001 0.000 0.387 110 M C 0.448 176.339 176.300 -0.682 0.000 1.204 110 M CA -0.172 54.911 55.300 -0.362 0.000 0.905 110 M CB 0.836 33.375 32.600 -0.102 0.000 1.394 110 M HN 0.078 nan 8.290 nan 0.000 0.515 111 R N 1.139 121.219 120.500 -0.700 0.000 2.265 111 R HA 0.473 4.814 4.340 0.001 0.000 0.328 111 R C -0.634 175.261 176.300 -0.675 0.000 0.969 111 R CA -0.277 55.500 56.100 -0.537 0.000 0.832 111 R CB 0.988 31.149 30.300 -0.233 0.000 1.139 111 R HN 0.263 nan 8.270 nan 0.000 0.457 112 H N -0.021 118.852 119.070 -0.330 0.000 2.797 112 H HA 0.561 5.118 4.556 0.001 0.000 0.362 112 H C -0.613 174.687 175.328 -0.045 0.000 1.183 112 H CA -1.067 54.840 56.048 -0.235 0.000 1.197 112 H CB 2.461 31.945 29.762 -0.464 0.000 1.835 112 H HN 0.436 nan 8.280 nan 0.000 0.567 113 S N 0.846 116.647 115.700 0.167 0.000 2.543 113 S HA 0.307 4.778 4.470 0.001 0.000 0.273 113 S C -0.926 173.742 174.600 0.115 0.000 1.152 113 S CA -0.747 57.535 58.200 0.138 0.000 0.910 113 S CB 0.879 64.126 63.200 0.078 0.000 1.105 113 S HN 0.461 nan 8.310 nan 0.000 0.465 114 L N 5.565 126.851 121.223 0.105 0.000 2.461 114 L HA 0.298 4.639 4.340 0.001 0.000 0.272 114 L C -0.912 175.954 176.870 -0.007 0.000 1.197 114 L CA -1.555 53.317 54.840 0.053 0.000 0.836 114 L CB 0.570 42.677 42.059 0.079 0.000 1.105 114 L HN 0.616 nan 8.230 nan 0.000 0.477 115 P HA -0.181 nan 4.420 nan 0.000 0.218 115 P C 0.398 177.674 177.300 -0.039 0.000 1.146 115 P CA 1.465 64.494 63.100 -0.119 0.000 0.813 115 P CB 0.196 31.724 31.700 -0.288 0.000 0.778 116 N N -0.915 117.786 118.700 0.002 0.000 2.203 116 N HA 0.082 4.823 4.740 0.001 0.000 0.207 116 N C 0.346 175.874 175.510 0.030 0.000 1.130 116 N CA 0.083 53.148 53.050 0.026 0.000 0.861 116 N CB 0.375 38.893 38.487 0.052 0.000 1.005 116 N HN 0.115 nan 8.380 nan 0.000 0.507 117 S N 1.139 116.860 115.700 0.035 0.000 2.617 117 S HA 0.295 4.766 4.470 0.001 0.000 0.259 117 S C 0.653 175.277 174.600 0.039 0.000 1.301 117 S CA -0.317 57.909 58.200 0.043 0.000 0.984 117 S CB 0.903 64.136 63.200 0.055 0.000 0.954 117 S HN 0.414 nan 8.310 nan 0.000 0.572 118 R N -0.601 119.929 120.500 0.049 0.000 2.673 118 R HA 0.736 5.077 4.340 0.001 0.000 0.281 118 R C -1.930 174.410 176.300 0.068 0.000 0.991 118 R CA -0.741 55.394 56.100 0.059 0.000 0.896 118 R CB 0.624 30.964 30.300 0.066 0.000 1.201 118 R HN 0.385 nan 8.270 nan 0.000 0.457 119 I N 2.626 123.230 120.570 0.058 0.000 2.562 119 I HA 0.536 4.707 4.170 0.001 0.000 0.301 119 I C -0.307 175.794 176.117 -0.026 0.000 1.003 119 I CA -0.876 60.436 61.300 0.019 0.000 1.127 119 I CB 2.074 40.075 38.000 0.001 0.000 1.304 119 I HN 0.644 nan 8.210 nan 0.000 0.446 120 M N 7.121 126.649 119.600 -0.119 0.000 2.371 120 M HA 0.572 5.053 4.480 0.001 0.000 0.287 120 M C -1.898 174.194 176.300 -0.347 0.000 1.149 120 M CA -0.503 54.605 55.300 -0.321 0.000 0.929 120 M CB 2.102 34.408 32.600 -0.490 0.000 1.683 120 M HN 0.585 nan 8.290 nan 0.000 0.470 121 I N 1.911 122.233 120.570 -0.412 0.000 2.785 121 I HA 0.834 5.005 4.170 0.001 0.000 0.302 121 I C -1.277 174.664 176.117 -0.293 0.000 1.069 121 I CA -0.554 60.521 61.300 -0.374 0.000 1.045 121 I CB 2.640 40.354 38.000 -0.476 0.000 1.236 121 I HN 0.921 nan 8.210 nan 0.000 0.429 122 H N 1.820 120.758 119.070 -0.220 0.000 3.005 122 H HA 0.272 4.829 4.556 0.001 0.000 0.311 122 H C -1.840 173.471 175.328 -0.028 0.000 1.366 122 H CA -1.266 54.700 56.048 -0.137 0.000 1.210 122 H CB 1.031 30.714 29.762 -0.132 0.000 1.894 122 H HN 0.839 nan 8.280 nan 0.000 0.520 123 Q N 1.704 121.564 119.800 0.101 0.000 2.474 123 Q HA 0.339 4.679 4.340 0.001 0.000 0.256 123 Q C -2.304 173.614 176.000 -0.137 0.000 1.048 123 Q CA -1.597 54.247 55.803 0.068 0.000 0.922 123 Q CB 0.369 29.145 28.738 0.064 0.000 1.288 123 Q HN 0.411 nan 8.270 nan 0.000 0.484 124 P HA 0.080 nan 4.420 nan 0.000 0.274 124 P C -0.853 176.353 177.300 -0.156 0.000 1.246 124 P CA -0.316 62.712 63.100 -0.120 0.000 0.795 124 P CB 1.225 32.890 31.700 -0.059 0.000 1.006 125 S N -1.091 114.527 115.700 -0.137 0.000 2.671 125 S HA 0.888 5.359 4.470 0.001 0.000 0.299 125 S C 0.047 174.608 174.600 -0.065 0.000 1.116 125 S CA -0.229 57.905 58.200 -0.110 0.000 0.912 125 S CB 1.913 65.039 63.200 -0.123 0.000 1.130 125 S HN 0.908 nan 8.310 nan 0.000 0.501 126 G N -0.656 108.114 108.800 -0.050 0.000 2.348 126 G HA2 0.599 4.559 3.960 0.001 0.000 0.296 126 G HA3 0.599 4.559 3.960 0.001 0.000 0.296 126 G C -1.043 173.840 174.900 -0.028 0.000 1.258 126 G CA -0.016 45.063 45.100 -0.034 0.000 0.868 126 G HN 1.028 nan 8.290 nan 0.000 0.488 127 G N -1.566 107.221 108.800 -0.022 0.000 2.660 127 G HA2 0.915 4.876 3.960 0.001 0.000 0.294 127 G HA3 0.915 4.876 3.960 0.001 0.000 0.294 127 G C -1.084 173.806 174.900 -0.017 0.000 1.369 127 G CA 0.372 45.461 45.100 -0.018 0.000 0.912 127 G HN 1.912 nan 8.290 nan 0.000 0.479 128 A N 0.661 123.472 122.820 -0.015 0.000 2.465 128 A HA 0.895 5.216 4.320 0.001 0.000 0.292 128 A C -0.612 176.966 177.584 -0.011 0.000 1.041 128 A CA -0.612 51.416 52.037 -0.013 0.000 0.718 128 A CB 1.864 20.855 19.000 -0.016 0.000 1.266 128 A HN 0.994 nan 8.150 nan 0.000 0.403 129 R N 1.563 122.057 120.500 -0.009 0.000 2.707 129 R HA 0.727 5.068 4.340 0.001 0.000 0.272 129 R C 0.096 176.392 176.300 -0.007 0.000 1.011 129 R CA 0.434 56.529 56.100 -0.007 0.000 0.893 129 R CB 1.991 32.288 30.300 -0.006 0.000 1.233 129 R HN 2.409 nan 8.270 nan 0.000 0.464 130 G N 1.467 110.264 108.800 -0.006 0.000 2.280 130 G HA2 -0.091 3.869 3.960 0.001 0.000 0.277 130 G HA3 -0.091 3.869 3.960 0.001 0.000 0.277 130 G C -1.443 173.454 174.900 -0.005 0.000 1.288 130 G CA -0.877 44.220 45.100 -0.005 0.000 1.075 130 G HN 0.571 nan 8.290 nan 0.000 0.480 131 Q N -0.068 119.729 119.800 -0.005 0.000 2.454 131 Q HA 0.458 4.799 4.340 0.001 0.000 0.247 131 Q C 1.853 177.850 176.000 -0.005 0.000 1.028 131 Q CA 0.201 56.001 55.803 -0.005 0.000 0.910 131 Q CB 1.055 29.791 28.738 -0.004 0.000 1.276 131 Q HN 1.183 nan 8.270 nan 0.000 0.489 132 A N 1.778 124.595 122.820 -0.005 0.000 1.917 132 A HA -0.235 4.086 4.320 0.001 0.000 0.219 132 A C 2.078 179.658 177.584 -0.006 0.000 1.182 132 A CA 2.425 54.459 52.037 -0.006 0.000 0.633 132 A CB -0.938 18.059 19.000 -0.005 0.000 0.819 132 A HN 0.853 nan 8.150 nan 0.000 0.448 133 T N 0.147 114.698 114.554 -0.006 0.000 2.720 133 T HA -0.147 4.204 4.350 0.001 0.000 0.268 133 T C 1.507 176.203 174.700 -0.007 0.000 1.037 133 T CA 1.605 63.702 62.100 -0.006 0.000 1.144 133 T CB -0.416 68.449 68.868 -0.005 0.000 0.864 133 T HN 0.530 nan 8.240 nan 0.000 0.444 134 D N 0.821 121.217 120.400 -0.007 0.000 2.123 134 D HA -0.018 4.623 4.640 0.001 0.000 0.200 134 D C 2.204 178.499 176.300 -0.009 0.000 0.976 134 D CA 0.609 54.605 54.000 -0.007 0.000 0.831 134 D CB -0.179 40.617 40.800 -0.007 0.000 0.974 134 D HN 0.247 nan 8.370 nan 0.000 0.469 135 I N 1.826 122.390 120.570 -0.009 0.000 2.163 135 I HA -0.246 3.925 4.170 0.001 0.000 0.243 135 I C 2.619 178.729 176.117 -0.012 0.000 1.085 135 I CA 0.780 62.074 61.300 -0.010 0.000 1.347 135 I CB -1.341 36.653 38.000 -0.010 0.000 1.044 135 I HN -0.118 nan 8.210 nan 0.000 0.408 136 A N 0.953 123.767 122.820 -0.011 0.000 1.908 136 A HA -0.208 4.113 4.320 0.001 0.000 0.218 136 A C 2.397 179.974 177.584 -0.013 0.000 1.181 136 A CA 1.696 53.726 52.037 -0.011 0.000 0.627 136 A CB -0.856 18.138 19.000 -0.009 0.000 0.818 136 A HN 0.412 nan 8.150 nan 0.000 0.445 137 I N -1.218 119.345 120.570 -0.011 0.000 2.226 137 I HA -0.277 3.894 4.170 0.001 0.000 0.245 137 I C 2.783 178.891 176.117 -0.014 0.000 1.100 137 I CA 1.550 62.843 61.300 -0.012 0.000 1.374 137 I CB -0.270 37.724 38.000 -0.010 0.000 1.057 137 I HN 0.323 nan 8.210 nan 0.000 0.413 138 Q N 0.561 120.352 119.800 -0.015 0.000 2.079 138 Q HA -0.085 4.256 4.340 0.001 0.000 0.200 138 Q C 2.332 178.318 176.000 -0.022 0.000 0.974 138 Q CA 1.954 57.747 55.803 -0.017 0.000 0.840 138 Q CB -0.392 28.337 28.738 -0.016 0.000 0.898 138 Q HN 0.526 nan 8.270 nan 0.000 0.430 139 A N 0.422 123.229 122.820 -0.022 0.000 1.972 139 A HA -0.244 4.076 4.320 0.001 0.000 0.219 139 A C 1.970 179.537 177.584 -0.030 0.000 1.169 139 A CA 1.721 53.742 52.037 -0.026 0.000 0.635 139 A CB -0.564 18.422 19.000 -0.023 0.000 0.810 139 A HN 0.512 nan 8.150 nan 0.000 0.446 140 E N -0.424 119.761 120.200 -0.025 0.000 2.107 140 E HA -0.233 4.118 4.350 0.001 0.000 0.191 140 E C 1.911 178.494 176.600 -0.029 0.000 0.982 140 E CA 1.344 57.729 56.400 -0.025 0.000 0.809 140 E CB -0.114 29.575 29.700 -0.019 0.000 0.756 140 E HN 0.545 nan 8.360 nan 0.000 0.459 141 E N 1.051 121.235 120.200 -0.027 0.000 2.072 141 E HA -0.126 4.225 4.350 0.001 0.000 0.191 141 E C 1.956 178.534 176.600 -0.037 0.000 0.985 141 E CA 1.013 57.396 56.400 -0.027 0.000 0.801 141 E CB -0.343 29.344 29.700 -0.021 0.000 0.750 141 E HN 0.445 nan 8.360 nan 0.000 0.452 142 I N 0.004 120.549 120.570 -0.042 0.000 2.546 142 I HA -0.166 4.005 4.170 0.001 0.000 0.255 142 I C 2.130 178.200 176.117 -0.077 0.000 1.163 142 I CA 0.753 62.020 61.300 -0.055 0.000 1.457 142 I CB -0.052 37.916 38.000 -0.054 0.000 1.092 142 I HN 0.289 nan 8.210 nan 0.000 0.434 143 M N 0.729 120.286 119.600 -0.071 0.000 2.175 143 M HA -0.202 4.279 4.480 0.001 0.000 0.264 143 M C 2.013 178.258 176.300 -0.092 0.000 1.063 143 M CA 1.797 57.045 55.300 -0.087 0.000 1.119 143 M CB -0.378 32.184 32.600 -0.062 0.000 1.377 143 M HN 0.142 nan 8.290 nan 0.000 0.415 144 K N -0.035 120.326 120.400 -0.064 0.000 2.148 144 K HA -0.144 4.177 4.320 0.001 0.000 0.204 144 K C 1.916 178.479 176.600 -0.063 0.000 1.050 144 K CA 0.891 57.147 56.287 -0.053 0.000 0.942 144 K CB -0.201 32.280 32.500 -0.032 0.000 0.724 144 K HN 0.200 nan 8.250 nan 0.000 0.446 145 L N 1.958 123.141 121.223 -0.067 0.000 2.056 145 L HA -0.153 4.188 4.340 0.001 0.000 0.207 145 L C 2.279 179.086 176.870 -0.105 0.000 1.078 145 L CA 1.742 56.544 54.840 -0.065 0.000 0.749 145 L CB -0.352 41.675 42.059 -0.053 0.000 0.901 145 L HN 0.041 nan 8.230 nan 0.000 0.433 146 K N -0.582 119.711 120.400 -0.179 0.000 2.025 146 K HA -0.199 4.122 4.320 0.001 0.000 0.207 146 K C 2.114 178.428 176.600 -0.477 0.000 1.049 146 K CA 1.475 57.544 56.287 -0.364 0.000 0.933 146 K CB -0.034 32.212 32.500 -0.424 0.000 0.714 146 K HN 0.228 nan 8.250 nan 0.000 0.438 147 K N 0.531 120.759 120.400 -0.286 0.000 2.097 147 K HA -0.197 4.124 4.320 0.001 0.000 0.206 147 K C 2.356 178.944 176.600 -0.019 0.000 1.049 147 K CA 1.546 57.748 56.287 -0.142 0.000 0.933 147 K CB -0.065 32.397 32.500 -0.064 0.000 0.717 147 K HN 0.306 nan 8.250 nan 0.000 0.442 148 Q N 1.122 120.903 119.800 -0.032 0.000 2.050 148 Q HA -0.160 4.181 4.340 0.001 0.000 0.202 148 Q C 2.096 178.120 176.000 0.041 0.000 0.980 148 Q CA 1.321 57.129 55.803 0.007 0.000 0.840 148 Q CB -0.026 28.706 28.738 -0.010 0.000 0.898 148 Q HN 0.284 nan 8.270 nan 0.000 0.424 149 L N -0.339 120.914 121.223 0.051 0.000 2.046 149 L HA -0.209 4.132 4.340 0.001 0.000 0.208 149 L C 2.420 179.533 176.870 0.405 0.000 1.077 149 L CA 0.933 55.873 54.840 0.166 0.000 0.747 149 L CB -0.612 41.568 42.059 0.201 0.000 0.896 149 L HN 0.311 nan 8.230 nan 0.000 0.432 150 Y N 0.646 121.025 120.300 0.132 0.000 2.181 150 Y HA -0.214 4.336 4.550 0.001 0.000 0.288 150 Y C 2.643 178.622 175.900 0.132 0.000 1.146 150 Y CA 0.751 58.932 58.100 0.135 0.000 1.164 150 Y CB -0.916 37.584 38.460 0.065 0.000 0.982 150 Y HN 0.302 nan 8.280 nan 0.000 0.515 151 N N 0.197 119.046 118.700 0.248 0.000 2.120 151 N HA -0.147 4.594 4.740 0.001 0.000 0.188 151 N C 2.077 177.665 175.510 0.130 0.000 1.024 151 N CA 1.295 54.434 53.050 0.149 0.000 0.852 151 N CB -0.574 37.973 38.487 0.099 0.000 1.003 151 N HN 0.337 nan 8.380 nan 0.000 0.424 152 I N 0.144 120.774 120.570 0.099 0.000 2.163 152 I HA -0.305 3.866 4.170 0.001 0.000 0.243 152 I C 1.885 178.063 176.117 0.103 0.000 1.085 152 I CA 1.258 62.575 61.300 0.029 0.000 1.347 152 I CB -0.325 37.507 38.000 -0.279 0.000 1.044 152 I HN 0.072 nan 8.210 nan 0.000 0.408 153 Y N 0.541 120.895 120.300 0.089 0.000 2.181 153 Y HA -0.250 4.300 4.550 0.001 0.000 0.288 153 Y C 2.628 178.585 175.900 0.096 0.000 1.146 153 Y CA 1.396 59.560 58.100 0.108 0.000 1.164 153 Y CB -0.502 38.011 38.460 0.089 0.000 0.982 153 Y HN 0.139 nan 8.280 nan 0.000 0.515 154 A N 0.184 123.134 122.820 0.217 0.000 1.908 154 A HA -0.264 4.056 4.320 0.001 0.000 0.218 154 A C 2.205 179.821 177.584 0.053 0.000 1.181 154 A CA 2.017 54.113 52.037 0.098 0.000 0.627 154 A CB -0.652 18.390 19.000 0.069 0.000 0.818 154 A HN 0.459 nan 8.150 nan 0.000 0.445 155 K N -1.307 119.124 120.400 0.052 0.000 2.057 155 K HA -0.206 4.114 4.320 0.001 0.000 0.206 155 K C 1.765 178.282 176.600 -0.139 0.000 1.050 155 K CA 1.830 58.084 56.287 -0.056 0.000 0.935 155 K CB -0.265 32.179 32.500 -0.092 0.000 0.715 155 K HN 0.630 nan 8.250 nan 0.000 0.439 156 H N -0.935 118.159 119.070 0.040 0.000 2.512 156 H HA 0.013 4.570 4.556 0.002 0.000 0.279 156 H C 1.777 177.124 175.328 0.032 0.000 0.999 156 H CA 1.624 57.692 56.048 0.034 0.000 1.283 156 H CB 0.431 30.212 29.762 0.033 0.000 1.421 156 H HN 0.430 nan 8.280 nan 0.000 0.554 157 T N -2.264 112.374 114.554 0.139 0.000 3.065 157 T HA 0.063 4.414 4.350 0.001 0.000 0.252 157 T C 0.865 175.540 174.700 -0.042 0.000 1.099 157 T CA -0.113 62.028 62.100 0.068 0.000 1.063 157 T CB 0.236 69.158 68.868 0.091 0.000 0.948 157 T HN 0.088 nan 8.240 nan 0.000 0.506 158 K N 0.163 120.540 120.400 -0.038 0.000 3.341 158 K HA -0.119 4.202 4.320 0.001 0.000 0.305 158 K C -0.256 176.282 176.600 -0.104 0.000 1.270 158 K CA 0.663 56.909 56.287 -0.067 0.000 0.897 158 K CB -1.728 30.733 32.500 -0.066 0.000 1.264 158 K HN 0.518 nan 8.250 nan 0.000 0.468 159 Q N 0.601 120.318 119.800 -0.138 0.000 2.256 159 Q HA 0.322 4.663 4.340 0.001 0.000 0.232 159 Q C 0.804 176.739 176.000 -0.108 0.000 0.965 159 Q CA -0.044 55.642 55.803 -0.196 0.000 0.908 159 Q CB 1.322 29.843 28.738 -0.362 0.000 1.209 159 Q HN 0.334 nan 8.270 nan 0.000 0.489 160 S N -0.144 115.497 115.700 -0.099 0.000 2.617 160 S HA 0.256 4.727 4.470 0.001 0.000 0.269 160 S C 1.379 175.952 174.600 -0.044 0.000 1.292 160 S CA -0.672 57.495 58.200 -0.055 0.000 1.010 160 S CB 0.526 63.697 63.200 -0.048 0.000 0.944 160 S HN 0.619 nan 8.310 nan 0.000 0.536 161 L N 0.802 122.017 121.223 -0.014 0.000 2.042 161 L HA -0.189 4.152 4.340 0.001 0.000 0.210 161 L C 3.100 179.956 176.870 -0.023 0.000 1.076 161 L CA 1.899 56.740 54.840 0.001 0.000 0.749 161 L CB -0.569 41.516 42.059 0.043 0.000 0.893 161 L HN 0.916 nan 8.230 nan 0.000 0.432 162 Q N -0.329 119.462 119.800 -0.016 0.000 2.096 162 Q HA -0.213 4.128 4.340 0.001 0.000 0.204 162 Q C 2.160 178.140 176.000 -0.034 0.000 0.982 162 Q CA 2.060 57.854 55.803 -0.016 0.000 0.850 162 Q CB 0.054 28.786 28.738 -0.011 0.000 0.901 162 Q HN 0.361 nan 8.270 nan 0.000 0.422 163 V N 0.743 120.629 119.914 -0.046 0.000 2.379 163 V HA -0.233 3.887 4.120 0.001 0.000 0.245 163 V C 2.328 178.404 176.094 -0.030 0.000 1.044 163 V CA 1.088 63.366 62.300 -0.038 0.000 1.036 163 V CB -0.436 31.336 31.823 -0.085 0.000 0.664 163 V HN 0.416 nan 8.190 nan 0.000 0.453 164 I N 0.448 120.966 120.570 -0.087 0.000 2.163 164 I HA -0.236 3.935 4.170 0.001 0.000 0.243 164 I C 2.541 178.400 176.117 -0.431 0.000 1.085 164 I CA 1.703 62.887 61.300 -0.194 0.000 1.347 164 I CB -1.359 36.494 38.000 -0.246 0.000 1.044 164 I HN 0.473 nan 8.210 nan 0.000 0.408 165 E N 0.332 120.300 120.200 -0.385 0.000 2.058 165 E HA -0.236 4.115 4.350 0.001 0.000 0.194 165 E C 2.310 178.830 176.600 -0.134 0.000 0.997 165 E CA 1.823 58.047 56.400 -0.293 0.000 0.801 165 E CB -0.247 29.451 29.700 -0.003 0.000 0.746 165 E HN 0.361 nan 8.360 nan 0.000 0.450 166 S N 0.306 115.959 115.700 -0.079 0.000 2.368 166 S HA -0.100 4.370 4.470 0.001 0.000 0.224 166 S C 2.081 176.651 174.600 -0.050 0.000 1.029 166 S CA 1.050 59.229 58.200 -0.035 0.000 0.988 166 S CB -0.113 63.081 63.200 -0.011 0.000 0.838 166 S HN 0.321 nan 8.310 nan 0.000 0.462 167 A N 0.712 123.493 122.820 -0.064 0.000 2.066 167 A HA 0.228 4.549 4.320 0.001 0.000 0.218 167 A C 1.991 179.473 177.584 -0.170 0.000 1.157 167 A CA 1.069 53.051 52.037 -0.093 0.000 0.670 167 A CB -0.384 18.602 19.000 -0.022 0.000 0.804 167 A HN 0.644 nan 8.150 nan 0.000 0.453 168 M N -1.345 118.138 119.600 -0.194 0.000 2.356 168 M HA 0.108 4.588 4.480 0.001 0.000 0.262 168 M C 1.467 177.768 176.300 0.001 0.000 1.097 168 M CA 0.196 55.410 55.300 -0.143 0.000 0.991 168 M CB 0.499 32.958 32.600 -0.234 0.000 1.450 168 M HN 0.392 nan 8.290 nan 0.000 0.495 169 E N 1.614 121.815 120.200 0.000 0.000 2.085 169 E HA -0.069 4.282 4.350 0.001 0.000 0.194 169 E C 0.542 177.152 176.600 0.016 0.000 0.994 169 E CA 1.347 57.768 56.400 0.036 0.000 0.801 169 E CB 0.470 30.182 29.700 0.021 0.000 0.743 169 E HN 0.193 nan 8.360 nan 0.000 0.453 170 R N 0.154 120.653 120.500 -0.002 0.000 2.930 170 R HA 0.280 4.621 4.340 0.001 0.000 0.257 170 R C -0.919 175.376 176.300 -0.009 0.000 1.107 170 R CA -0.831 55.270 56.100 0.002 0.000 0.999 170 R CB 0.147 30.448 30.300 0.001 0.000 1.209 170 R HN -0.018 nan 8.270 nan 0.000 0.486 171 D N 1.583 121.979 120.400 -0.007 0.000 2.450 171 D HA 0.031 4.672 4.640 0.001 0.000 0.247 171 D C 0.085 176.244 176.300 -0.235 0.000 1.162 171 D CA 0.479 54.396 54.000 -0.139 0.000 0.879 171 D CB 0.451 41.148 40.800 -0.171 0.000 1.163 171 D HN 0.049 nan 8.370 nan 0.000 0.472 172 R N 3.151 123.444 120.500 -0.345 0.000 2.312 172 R HA 0.224 4.565 4.340 0.001 0.000 0.310 172 R C -1.587 174.503 176.300 -0.351 0.000 1.064 172 R CA -0.663 55.267 56.100 -0.284 0.000 0.983 172 R CB -0.435 29.692 30.300 -0.287 0.000 1.139 172 R HN 0.298 nan 8.270 nan 0.000 0.536 173 Y N 3.748 123.975 120.300 -0.122 0.000 2.304 173 Y HA 0.413 4.964 4.550 0.001 0.000 0.327 173 Y C 0.624 176.455 175.900 -0.115 0.000 1.209 173 Y CA 0.032 58.066 58.100 -0.110 0.000 1.299 173 Y CB 1.216 39.633 38.460 -0.072 0.000 1.249 173 Y HN 0.307 nan 8.280 nan 0.000 0.519 174 M N 1.943 121.577 119.600 0.058 0.000 2.433 174 M HA 0.308 4.789 4.480 0.001 0.000 0.290 174 M C -0.569 175.746 176.300 0.026 0.000 1.173 174 M CA -0.790 54.510 55.300 -0.000 0.000 0.905 174 M CB 2.398 34.951 32.600 -0.080 0.000 1.692 174 M HN 0.706 nan 8.290 nan 0.000 0.462 175 S N 1.259 116.971 115.700 0.020 0.000 2.645 175 S HA 0.445 4.916 4.470 0.001 0.000 0.266 175 S C -2.298 172.315 174.600 0.021 0.000 1.258 175 S CA -1.008 57.204 58.200 0.020 0.000 0.990 175 S CB 0.550 63.758 63.200 0.013 0.000 0.967 175 S HN 0.439 nan 8.310 nan 0.000 0.556 176 P HA -0.092 nan 4.420 nan 0.000 0.215 176 P C 1.538 178.853 177.300 0.025 0.000 1.153 176 P CA 1.556 64.670 63.100 0.024 0.000 0.853 176 P CB -0.075 31.634 31.700 0.016 0.000 0.788 177 M N -1.045 118.568 119.600 0.020 0.000 2.086 177 M HA -0.184 4.297 4.480 0.001 0.000 0.261 177 M C 2.036 178.359 176.300 0.039 0.000 1.067 177 M CA 1.827 57.141 55.300 0.024 0.000 1.116 177 M CB -0.866 31.744 32.600 0.017 0.000 1.348 177 M HN -0.038 nan 8.290 nan 0.000 0.407 178 E N 0.430 120.653 120.200 0.038 0.000 2.077 178 E HA -0.165 4.185 4.350 0.001 0.000 0.193 178 E C 2.120 178.773 176.600 0.088 0.000 0.989 178 E CA 1.273 57.706 56.400 0.055 0.000 0.800 178 E CB -0.222 29.495 29.700 0.030 0.000 0.746 178 E HN 0.524 nan 8.360 nan 0.000 0.452 179 A N 1.320 124.177 122.820 0.062 0.000 1.933 179 A HA -0.277 4.044 4.320 0.001 0.000 0.218 179 A C 2.150 179.807 177.584 0.121 0.000 1.175 179 A CA 1.677 53.767 52.037 0.088 0.000 0.628 179 A CB -0.513 18.517 19.000 0.050 0.000 0.814 179 A HN 0.256 nan 8.150 nan 0.000 0.444 180 Q N -0.335 119.510 119.800 0.075 0.000 2.050 180 Q HA -0.249 4.092 4.340 0.001 0.000 0.202 180 Q C 2.081 178.121 176.000 0.066 0.000 0.980 180 Q CA 1.916 57.751 55.803 0.053 0.000 0.840 180 Q CB -0.238 28.516 28.738 0.027 0.000 0.898 180 Q HN 0.790 nan 8.270 nan 0.000 0.424 181 E N -0.637 119.609 120.200 0.078 0.000 2.077 181 E HA -0.209 4.142 4.350 0.001 0.000 0.193 181 E C 1.694 178.348 176.600 0.091 0.000 0.989 181 E CA 1.070 57.512 56.400 0.070 0.000 0.800 181 E CB -0.233 29.511 29.700 0.073 0.000 0.746 181 E HN 0.448 nan 8.360 nan 0.000 0.452 182 F N -0.180 119.770 119.950 -0.001 0.000 2.293 182 F HA 0.036 4.564 4.527 0.002 0.000 0.300 182 F C 1.506 177.312 175.800 0.010 0.000 1.086 182 F CA 1.863 59.862 58.000 -0.001 0.000 1.375 182 F CB 0.386 39.384 39.000 -0.004 0.000 1.045 182 F HN 0.234 nan 8.300 nan 0.000 0.516 183 G N -0.309 108.570 108.800 0.132 0.000 2.159 183 G HA2 -0.234 3.727 3.960 0.001 0.000 0.170 183 G HA3 -0.234 3.727 3.960 0.001 0.000 0.170 183 G C 0.989 175.975 174.900 0.143 0.000 1.007 183 G CA 0.186 45.327 45.100 0.068 0.000 0.672 183 G HN 0.398 nan 8.290 nan 0.000 0.507 184 I N -0.135 120.559 120.570 0.207 0.000 2.584 184 I HA 0.215 4.386 4.170 0.001 0.000 0.255 184 I C 1.132 177.297 176.117 0.080 0.000 1.145 184 I CA 1.222 62.629 61.300 0.177 0.000 1.462 184 I CB 0.019 38.134 38.000 0.192 0.000 1.102 184 I HN 0.360 nan 8.210 nan 0.000 0.433 185 L N -4.309 116.942 121.223 0.048 0.000 2.409 185 L HA 0.560 4.901 4.340 0.001 0.000 0.255 185 L C -0.297 176.546 176.870 -0.045 0.000 1.027 185 L CA -0.609 54.218 54.840 -0.022 0.000 0.834 185 L CB 0.948 42.994 42.059 -0.022 0.000 1.426 185 L HN -0.251 nan 8.230 nan 0.000 0.411 186 D N -0.370 119.958 120.400 -0.120 0.000 2.379 186 D HA 0.133 4.774 4.640 0.001 0.000 0.218 186 D C -0.224 176.023 176.300 -0.090 0.000 1.006 186 D CA 0.868 54.802 54.000 -0.111 0.000 0.893 186 D CB 0.661 41.363 40.800 -0.163 0.000 1.019 186 D HN 0.515 nan 8.370 nan 0.000 0.503 187 K N 1.008 121.341 120.400 -0.111 0.000 2.507 187 K HA 0.448 4.769 4.320 0.001 0.000 0.251 187 K C -1.134 175.487 176.600 0.035 0.000 0.943 187 K CA -0.538 55.739 56.287 -0.016 0.000 0.794 187 K CB 3.545 36.076 32.500 0.052 0.000 1.188 187 K HN -0.266 nan 8.250 nan 0.000 0.428 188 V N 5.098 125.032 119.914 0.033 0.000 2.348 188 V HA 0.199 4.320 4.120 0.001 0.000 0.270 188 V C 0.301 176.417 176.094 0.035 0.000 1.037 188 V CA -0.775 61.543 62.300 0.030 0.000 0.872 188 V CB 0.390 32.217 31.823 0.007 0.000 1.002 188 V HN 0.629 nan 8.190 nan 0.000 0.464 189 L N 5.113 126.371 121.223 0.058 0.000 2.506 189 L HA 0.187 4.527 4.340 0.001 0.000 0.281 189 L C -0.024 176.826 176.870 -0.034 0.000 1.228 189 L CA 0.161 55.034 54.840 0.055 0.000 0.850 189 L CB 0.427 42.548 42.059 0.103 0.000 1.110 189 L HN 0.331 nan 8.230 nan 0.000 0.496 190 V N 1.972 121.885 119.914 -0.002 0.000 2.417 190 V HA 0.223 4.343 4.120 0.001 0.000 0.291 190 V C -0.019 176.104 176.094 0.047 0.000 1.024 190 V CA -0.627 61.660 62.300 -0.021 0.000 0.861 190 V CB 1.189 33.023 31.823 0.018 0.000 0.985 190 V HN 0.604 nan 8.190 nan 0.000 0.436 191 H N 5.676 124.760 119.070 0.024 0.000 2.764 191 H HA 0.220 4.777 4.556 0.001 0.000 0.341 191 H C -1.746 173.589 175.328 0.011 0.000 1.072 191 H CA -1.276 54.780 56.048 0.014 0.000 1.444 191 H CB 0.965 30.732 29.762 0.009 0.000 1.458 191 H HN 0.546 nan 8.280 nan 0.000 0.572 192 P HA 0.122 nan 4.420 nan 0.000 0.274 192 P C -2.515 174.814 177.300 0.048 0.000 1.256 192 P CA -1.364 61.775 63.100 0.065 0.000 0.795 192 P CB 0.089 31.810 31.700 0.036 0.000 1.038 193 P HA 0.170 nan 4.420 nan 0.000 0.271 193 P C -0.228 177.074 177.300 0.004 0.000 1.218 193 P CA -0.003 63.110 63.100 0.020 0.000 0.780 193 P CB 0.314 32.023 31.700 0.016 0.000 0.901 194 Q N 1.262 121.060 119.800 -0.002 0.000 2.373 194 Q HA 0.047 4.387 4.340 0.001 0.000 0.255 194 Q C 0.008 176.001 176.000 -0.011 0.000 0.980 194 Q CA 0.061 55.854 55.803 -0.016 0.000 0.882 194 Q CB 0.432 29.160 28.738 -0.017 0.000 1.249 194 Q HN 0.416 nan 8.270 nan 0.000 0.438 195 D N 1.893 122.284 120.400 -0.016 0.000 2.856 195 D HA 0.158 4.799 4.640 0.001 0.000 0.242 195 D C 0.179 176.473 176.300 -0.010 0.000 1.226 195 D CA 0.284 54.277 54.000 -0.012 0.000 0.855 195 D CB 0.024 40.816 40.800 -0.014 0.000 1.065 195 D HN 0.600 nan 8.370 nan 0.000 0.462 196 G N 0.000 108.795 108.800 -0.008 0.000 5.446 196 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 196 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 196 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925