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 3p2l_1_B DATA FIRST_RESID 6 DATA SEQUENCE LVPTVIXXXX XXXXAFDIYS RLLKERIVFL NGEVNDHSAN LVIAQLLFLE DATA SEQUENCE SEDPDKDIYF YINSPGGXVT AGXGVYDTXQ FIKPDVSTIC IGLAASXGSL DATA SEQUENCE LLAGGAKGKR YSLPSSQIXI HQPLGGFRGQ ASDIEIHAKN ILRIKDRLNK DATA SEQUENCE VLAHHTGQDL ETIVKDTDRD NFXXADEAKA YGLIDHVIES RE 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.885 176.870 0.025 0.000 1.165 6 L CA 0.000 54.856 54.840 0.027 0.000 0.813 6 L CB 0.000 42.073 42.059 0.023 0.000 0.961 7 V N -0.765 119.174 119.914 0.041 0.000 2.583 7 V HA 0.727 4.786 4.120 -0.102 0.000 0.287 7 V C -2.213 173.881 176.094 0.000 0.000 1.051 7 V CA -1.247 61.072 62.300 0.030 0.000 1.010 7 V CB 0.224 32.104 31.823 0.095 0.000 0.988 7 V HN 0.676 nan 8.190 nan 0.000 0.478 8 P HA 0.400 nan 4.420 nan 0.000 0.275 8 P C -0.152 177.140 177.300 -0.014 0.000 1.228 8 P CA -0.042 63.039 63.100 -0.032 0.000 0.786 8 P CB 0.563 32.228 31.700 -0.057 0.000 0.927 9 T N 0.956 115.513 114.554 0.005 0.000 2.907 9 T HA 0.523 4.812 4.350 -0.102 0.000 0.284 9 T C 0.168 174.890 174.700 0.037 0.000 1.004 9 T CA -0.417 61.701 62.100 0.030 0.000 1.063 9 T CB 0.882 69.763 68.868 0.022 0.000 0.992 9 T HN 0.346 nan 8.240 nan 0.000 0.483 10 V N 0.389 120.351 119.914 0.081 0.000 3.156 10 V HA 0.839 4.898 4.120 -0.102 0.000 0.311 10 V C -0.945 175.230 176.094 0.136 0.000 1.208 10 V CA -1.074 61.279 62.300 0.089 0.000 1.063 10 V CB 1.541 33.410 31.823 0.078 0.000 1.098 10 V HN 0.870 nan 8.190 nan 0.000 0.452 21 F N 1.009 120.964 119.950 0.009 0.000 2.523 21 F HA 0.570 5.036 4.527 -0.102 0.000 0.329 21 F C 0.746 176.552 175.800 0.009 0.000 1.061 21 F CA -0.301 57.707 58.000 0.014 0.000 0.967 21 F CB 1.630 40.642 39.000 0.020 0.000 1.218 21 F HN 0.740 nan 8.300 nan 0.000 0.480 22 D N 0.300 120.827 120.400 0.212 0.000 2.358 22 D HA 0.119 4.698 4.640 -0.102 0.000 0.244 22 D C 1.052 177.413 176.300 0.102 0.000 1.163 22 D CA -0.346 53.733 54.000 0.131 0.000 0.945 22 D CB 0.864 41.747 40.800 0.139 0.000 1.152 22 D HN 0.493 nan 8.370 nan 0.000 0.451 23 I N 0.106 120.653 120.570 -0.040 0.000 2.226 23 I HA -0.247 3.862 4.170 -0.102 0.000 0.245 23 I C 1.356 177.381 176.117 -0.153 0.000 1.100 23 I CA 1.442 62.642 61.300 -0.168 0.000 1.374 23 I CB -0.248 37.545 38.000 -0.345 0.000 1.057 23 I HN 0.472 nan 8.210 nan 0.000 0.413 24 Y N 0.090 120.434 120.300 0.074 0.000 2.242 24 Y HA -0.149 4.341 4.550 -0.101 0.000 0.291 24 Y C 2.812 178.776 175.900 0.106 0.000 1.137 24 Y CA 1.425 59.597 58.100 0.120 0.000 1.181 24 Y CB -1.041 37.488 38.460 0.114 0.000 0.989 24 Y HN 0.120 nan 8.280 nan 0.000 0.527 25 S N -0.238 115.604 115.700 0.236 0.000 2.368 25 S HA -0.218 4.191 4.470 -0.102 0.000 0.225 25 S C 2.092 176.681 174.600 -0.018 0.000 1.030 25 S CA 1.486 59.786 58.200 0.168 0.000 0.999 25 S CB -0.256 63.131 63.200 0.311 0.000 0.844 25 S HN 0.314 nan 8.310 nan 0.000 0.459 26 R N 1.772 122.219 120.500 -0.088 0.000 2.081 26 R HA 0.062 4.341 4.340 -0.102 0.000 0.235 26 R C 1.933 178.147 176.300 -0.143 0.000 1.131 26 R CA 1.454 57.373 56.100 -0.303 0.000 0.960 26 R CB -0.935 29.255 30.300 -0.183 0.000 0.856 26 R HN 0.409 nan 8.270 nan 0.000 0.436 27 L N 0.142 121.365 121.223 0.000 0.000 2.141 27 L HA -0.088 4.191 4.340 -0.102 0.000 0.209 27 L C 2.217 179.142 176.870 0.093 0.000 1.094 27 L CA 0.580 55.462 54.840 0.071 0.000 0.763 27 L CB -0.566 41.606 42.059 0.189 0.000 0.908 27 L HN 0.215 nan 8.230 nan 0.000 0.437 28 L N 0.290 121.581 121.223 0.114 0.000 2.127 28 L HA -0.221 4.058 4.340 -0.102 0.000 0.211 28 L C 2.459 179.406 176.870 0.128 0.000 1.089 28 L CA 1.747 56.670 54.840 0.139 0.000 0.757 28 L CB -0.549 41.591 42.059 0.136 0.000 0.899 28 L HN 0.107 nan 8.230 nan 0.000 0.434 29 K N -0.491 119.927 120.400 0.029 0.000 2.211 29 K HA -0.149 4.110 4.320 -0.102 0.000 0.204 29 K C 1.154 177.771 176.600 0.028 0.000 1.047 29 K CA 1.464 57.752 56.287 0.002 0.000 0.935 29 K CB 0.030 32.425 32.500 -0.174 0.000 0.728 29 K HN 0.499 nan 8.250 nan 0.000 0.452 30 E N 0.105 120.329 120.200 0.039 0.000 2.451 30 E HA 0.087 4.376 4.350 -0.102 0.000 0.194 30 E C -0.696 175.986 176.600 0.137 0.000 1.027 30 E CA -0.126 56.313 56.400 0.065 0.000 0.914 30 E CB 0.405 30.128 29.700 0.039 0.000 1.054 30 E HN 0.160 nan 8.360 nan 0.000 0.461 31 R N 0.240 120.821 120.500 0.135 0.000 3.656 31 R HA -0.166 4.113 4.340 -0.102 0.000 0.297 31 R C -0.434 175.986 176.300 0.200 0.000 1.166 31 R CA 0.501 56.688 56.100 0.145 0.000 0.799 31 R CB -2.279 28.087 30.300 0.111 0.000 1.285 31 R HN 0.229 nan 8.270 nan 0.000 0.477 32 I N 1.087 121.762 120.570 0.176 0.000 2.339 32 I HA 0.334 4.443 4.170 -0.102 0.000 0.290 32 I C 0.330 176.483 176.117 0.060 0.000 0.994 32 I CA -0.934 60.454 61.300 0.148 0.000 1.191 32 I CB 1.857 39.928 38.000 0.119 0.000 1.343 32 I HN -0.192 nan 8.210 nan 0.000 0.458 33 V N 6.842 126.771 119.914 0.026 0.000 2.604 33 V HA 0.450 4.509 4.120 -0.102 0.000 0.305 33 V C -0.668 175.464 176.094 0.063 0.000 1.043 33 V CA -0.640 61.690 62.300 0.050 0.000 0.888 33 V CB 1.936 33.743 31.823 -0.027 0.000 0.995 33 V HN 0.351 nan 8.190 nan 0.000 0.429 34 F N 4.339 124.473 119.950 0.307 0.000 2.458 34 F HA 0.624 5.090 4.527 -0.102 0.000 0.336 34 F C -0.221 175.749 175.800 0.283 0.000 1.114 34 F CA -0.699 57.484 58.000 0.305 0.000 0.987 34 F CB 1.781 40.869 39.000 0.146 0.000 1.130 34 F HN 0.299 nan 8.300 nan 0.000 0.458 35 L N 4.518 126.071 121.223 0.551 0.000 2.276 35 L HA 0.513 4.792 4.340 -0.102 0.000 0.286 35 L C -1.050 175.955 176.870 0.226 0.000 1.024 35 L CA -0.308 54.748 54.840 0.360 0.000 0.826 35 L CB 0.610 42.887 42.059 0.364 0.000 1.211 35 L HN 0.613 nan 8.230 nan 0.000 0.422 36 N N 3.930 122.721 118.700 0.153 0.000 2.461 36 N HA 0.774 5.453 4.740 -0.102 0.000 0.284 36 N C -0.145 175.403 175.510 0.064 0.000 1.049 36 N CA 0.665 53.772 53.050 0.095 0.000 0.889 36 N CB 1.520 40.031 38.487 0.039 0.000 1.365 36 N HN 1.029 nan 8.380 nan 0.000 0.499 37 G N 2.233 111.069 108.800 0.060 0.000 2.587 37 G HA2 -0.191 3.708 3.960 -0.102 0.000 0.212 37 G HA3 -0.191 3.708 3.960 -0.102 0.000 0.212 37 G C -0.840 174.096 174.900 0.059 0.000 1.327 37 G CA -0.202 44.929 45.100 0.052 0.000 0.898 37 G HN 0.854 nan 8.290 nan 0.000 0.551 38 E N -0.911 119.323 120.200 0.057 0.000 2.398 38 E HA 0.424 4.713 4.350 -0.102 0.000 0.263 38 E C 0.086 176.728 176.600 0.070 0.000 1.046 38 E CA -0.614 55.821 56.400 0.059 0.000 0.908 38 E CB 1.191 30.924 29.700 0.055 0.000 0.963 38 E HN 0.600 nan 8.360 nan 0.000 0.431 39 V N 3.979 123.935 119.914 0.070 0.000 2.405 39 V HA 0.115 4.174 4.120 -0.102 0.000 0.264 39 V C -0.155 175.982 176.094 0.071 0.000 1.048 39 V CA -0.138 62.207 62.300 0.076 0.000 0.966 39 V CB -0.784 31.085 31.823 0.077 0.000 1.015 39 V HN 0.828 nan 8.190 nan 0.000 0.477 40 N N 2.521 121.267 118.700 0.076 0.000 3.102 40 N HA 0.382 5.061 4.740 -0.102 0.000 0.299 40 N C 0.344 175.901 175.510 0.078 0.000 1.482 40 N CA -0.880 52.216 53.050 0.076 0.000 0.785 40 N CB 0.659 39.195 38.487 0.082 0.000 1.680 40 N HN 0.106 nan 8.380 nan 0.000 0.594 41 D N -1.354 119.094 120.400 0.079 0.000 2.144 41 D HA -0.164 4.415 4.640 -0.102 0.000 0.199 41 D C 1.329 177.678 176.300 0.081 0.000 0.984 41 D CA 1.542 55.584 54.000 0.070 0.000 0.834 41 D CB -0.352 40.487 40.800 0.065 0.000 0.955 41 D HN 0.720 nan 8.370 nan 0.000 0.465 42 H N 0.488 119.571 119.070 0.022 0.000 2.299 42 H HA -0.074 4.420 4.556 -0.102 0.000 0.302 42 H C 2.094 177.434 175.328 0.021 0.000 1.078 42 H CA 2.622 58.680 56.048 0.018 0.000 1.323 42 H CB -0.089 29.682 29.762 0.015 0.000 1.381 42 H HN 0.058 nan 8.280 nan 0.000 0.498 43 S N -0.126 115.565 115.700 -0.014 0.000 2.387 43 S HA -0.035 4.374 4.470 -0.102 0.000 0.226 43 S C 2.404 176.981 174.600 -0.039 0.000 1.026 43 S CA 0.707 58.876 58.200 -0.052 0.000 0.972 43 S CB -0.645 62.593 63.200 0.062 0.000 0.814 43 S HN 0.555 nan 8.310 nan 0.000 0.477 44 A N 2.754 125.575 122.820 0.001 0.000 1.858 44 A HA -0.105 4.154 4.320 -0.102 0.000 0.216 44 A C 2.140 179.706 177.584 -0.030 0.000 1.190 44 A CA 1.839 53.884 52.037 0.014 0.000 0.617 44 A CB -1.426 17.595 19.000 0.036 0.000 0.827 44 A HN 0.610 nan 8.150 nan 0.000 0.443 45 N N -0.219 118.450 118.700 -0.052 0.000 2.149 45 N HA -0.112 4.567 4.740 -0.102 0.000 0.188 45 N C 1.573 177.025 175.510 -0.097 0.000 1.019 45 N CA 1.492 54.503 53.050 -0.064 0.000 0.857 45 N CB -0.356 38.101 38.487 -0.050 0.000 0.997 45 N HN 0.476 nan 8.380 nan 0.000 0.426 46 L N -0.604 120.521 121.223 -0.165 0.000 2.046 46 L HA -0.161 4.118 4.340 -0.102 0.000 0.208 46 L C 2.114 178.924 176.870 -0.100 0.000 1.077 46 L CA 0.809 55.553 54.840 -0.160 0.000 0.747 46 L CB -0.347 41.571 42.059 -0.235 0.000 0.896 46 L HN 0.108 nan 8.230 nan 0.000 0.432 47 V N 0.057 119.917 119.914 -0.090 0.000 2.295 47 V HA -0.321 3.738 4.120 -0.102 0.000 0.246 47 V C 2.273 178.284 176.094 -0.139 0.000 1.049 47 V CA 1.897 64.124 62.300 -0.122 0.000 1.024 47 V CB -0.299 31.455 31.823 -0.114 0.000 0.648 47 V HN 0.325 nan 8.190 nan 0.000 0.447 48 I N 0.274 120.788 120.570 -0.094 0.000 2.226 48 I HA -0.252 3.857 4.170 -0.102 0.000 0.245 48 I C 2.623 178.717 176.117 -0.039 0.000 1.100 48 I CA 1.497 62.755 61.300 -0.069 0.000 1.374 48 I CB -0.511 37.463 38.000 -0.044 0.000 1.057 48 I HN 0.305 nan 8.210 nan 0.000 0.413 49 A N 0.010 122.812 122.820 -0.031 0.000 1.930 49 A HA -0.244 4.015 4.320 -0.102 0.000 0.217 49 A C 2.230 179.841 177.584 0.045 0.000 1.175 49 A CA 1.445 53.484 52.037 0.004 0.000 0.627 49 A CB -0.538 18.453 19.000 -0.016 0.000 0.815 49 A HN 0.451 nan 8.150 nan 0.000 0.443 50 Q N -0.422 119.384 119.800 0.010 0.000 2.084 50 Q HA -0.080 4.199 4.340 -0.102 0.000 0.202 50 Q C 2.074 178.126 176.000 0.087 0.000 0.978 50 Q CA 1.410 57.251 55.803 0.064 0.000 0.844 50 Q CB -0.314 28.427 28.738 0.006 0.000 0.898 50 Q HN 0.689 nan 8.270 nan 0.000 0.426 51 L N 0.186 121.395 121.223 -0.024 0.000 2.017 51 L HA -0.212 4.067 4.340 -0.102 0.000 0.208 51 L C 2.329 179.199 176.870 0.001 0.000 1.073 51 L CA 0.994 55.803 54.840 -0.052 0.000 0.745 51 L CB -0.536 41.451 42.059 -0.121 0.000 0.894 51 L HN 0.263 nan 8.230 nan 0.000 0.432 52 L N -0.988 120.255 121.223 0.033 0.000 2.012 52 L HA -0.280 3.999 4.340 -0.102 0.000 0.210 52 L C 2.637 179.548 176.870 0.069 0.000 1.073 52 L CA 1.442 56.315 54.840 0.055 0.000 0.748 52 L CB -0.671 41.429 42.059 0.068 0.000 0.891 52 L HN 0.189 nan 8.230 nan 0.000 0.431 53 F N 0.684 120.626 119.950 -0.014 0.000 2.126 53 F HA -0.252 4.214 4.527 -0.102 0.000 0.299 53 F C 2.176 177.971 175.800 -0.008 0.000 1.096 53 F CA 1.628 59.626 58.000 -0.004 0.000 1.255 53 F CB -0.233 38.769 39.000 0.002 0.000 0.997 53 F HN -0.117 nan 8.300 nan 0.000 0.479 54 L N 0.075 121.222 121.223 -0.127 0.000 2.109 54 L HA -0.167 4.112 4.340 -0.102 0.000 0.207 54 L C 2.555 179.281 176.870 -0.240 0.000 1.086 54 L CA 1.716 56.410 54.840 -0.243 0.000 0.760 54 L CB -0.824 41.203 42.059 -0.053 0.000 0.910 54 L HN 0.267 nan 8.230 nan 0.000 0.437 55 E N -0.320 119.788 120.200 -0.153 0.000 2.110 55 E HA -0.254 4.035 4.350 -0.102 0.000 0.193 55 E C 2.293 178.804 176.600 -0.148 0.000 0.988 55 E CA 1.391 57.714 56.400 -0.128 0.000 0.804 55 E CB 0.062 29.713 29.700 -0.081 0.000 0.745 55 E HN 0.309 nan 8.360 nan 0.000 0.458 56 S N 0.040 115.635 115.700 -0.176 0.000 2.368 56 S HA -0.165 4.244 4.470 -0.102 0.000 0.225 56 S C 1.839 176.305 174.600 -0.224 0.000 1.030 56 S CA 1.213 59.312 58.200 -0.168 0.000 0.999 56 S CB -0.207 62.905 63.200 -0.146 0.000 0.844 56 S HN 0.285 nan 8.310 nan 0.000 0.459 57 E N 0.824 120.799 120.200 -0.376 0.000 2.051 57 E HA 0.005 4.294 4.350 -0.102 0.000 0.192 57 E C 0.386 176.874 176.600 -0.187 0.000 0.991 57 E CA 0.912 57.113 56.400 -0.332 0.000 0.799 57 E CB -0.108 29.307 29.700 -0.474 0.000 0.748 57 E HN 0.537 nan 8.360 nan 0.000 0.449 58 D N -1.451 118.846 120.400 -0.171 0.000 2.738 58 D HA 0.074 4.653 4.640 -0.102 0.000 0.218 58 D C -2.389 173.845 176.300 -0.109 0.000 1.345 58 D CA -1.370 52.562 54.000 -0.114 0.000 0.943 58 D CB 2.044 42.792 40.800 -0.088 0.000 1.514 58 D HN -0.183 nan 8.370 nan 0.000 0.585 59 P HA 0.133 nan 4.420 nan 0.000 0.249 59 P C 0.273 177.520 177.300 -0.088 0.000 1.229 59 P CA 0.365 63.407 63.100 -0.096 0.000 0.788 59 P CB 0.844 32.490 31.700 -0.089 0.000 1.072 60 D N -0.497 119.857 120.400 -0.077 0.000 2.449 60 D HA 0.091 4.670 4.640 -0.102 0.000 0.210 60 D C 0.401 176.662 176.300 -0.066 0.000 1.094 60 D CA 0.157 54.117 54.000 -0.067 0.000 0.846 60 D CB 0.809 41.577 40.800 -0.052 0.000 1.003 60 D HN 0.254 nan 8.370 nan 0.000 0.504 61 K N 1.761 122.119 120.400 -0.070 0.000 2.205 61 K HA 0.148 4.407 4.320 -0.102 0.000 0.279 61 K C -0.365 176.166 176.600 -0.115 0.000 1.027 61 K CA -0.656 55.592 56.287 -0.065 0.000 0.932 61 K CB 1.192 33.668 32.500 -0.040 0.000 1.032 61 K HN -0.170 nan 8.250 nan 0.000 0.466 62 D N 1.829 122.140 120.400 -0.147 0.000 2.478 62 D HA -0.003 4.576 4.640 -0.102 0.000 0.234 62 D C 0.055 176.079 176.300 -0.459 0.000 1.154 62 D CA 0.558 54.372 54.000 -0.310 0.000 0.874 62 D CB 0.460 41.021 40.800 -0.397 0.000 1.198 62 D HN 0.261 nan 8.370 nan 0.000 0.455 63 I N 1.563 121.846 120.570 -0.479 0.000 2.460 63 I HA 0.237 4.346 4.170 -0.102 0.000 0.298 63 I C -0.697 175.057 176.117 -0.605 0.000 0.989 63 I CA -0.911 60.143 61.300 -0.411 0.000 1.173 63 I CB 1.082 38.964 38.000 -0.197 0.000 1.338 63 I HN 0.196 nan 8.210 nan 0.000 0.456 64 Y N 5.276 125.577 120.300 0.001 0.000 2.334 64 Y HA 0.383 4.872 4.550 -0.102 0.000 0.336 64 Y C -0.495 175.406 175.900 0.002 0.000 0.960 64 Y CA -0.725 57.349 58.100 -0.042 0.000 1.164 64 Y CB 1.097 39.505 38.460 -0.087 0.000 1.155 64 Y HN 0.302 nan 8.280 nan 0.000 0.478 65 F N 4.992 124.877 119.950 -0.108 0.000 2.366 65 F HA 0.460 4.925 4.527 -0.103 0.000 0.366 65 F C -1.507 174.221 175.800 -0.120 0.000 1.096 65 F CA -2.311 55.639 58.000 -0.084 0.000 1.060 65 F CB -0.026 38.941 39.000 -0.054 0.000 1.282 65 F HN 0.364 nan 8.300 nan 0.000 0.450 66 Y N 6.088 126.378 120.300 -0.017 0.000 2.316 66 Y HA 0.479 4.968 4.550 -0.102 0.000 0.331 66 Y C 0.245 176.080 175.900 -0.108 0.000 1.083 66 Y CA -0.072 57.978 58.100 -0.084 0.000 1.206 66 Y CB 0.953 39.355 38.460 -0.097 0.000 1.195 66 Y HN 0.339 nan 8.280 nan 0.000 0.497 67 I N 3.598 124.164 120.570 -0.008 0.000 2.436 67 I HA 0.278 4.387 4.170 -0.102 0.000 0.289 67 I C -0.784 175.368 176.117 0.058 0.000 1.010 67 I CA -0.752 60.498 61.300 -0.083 0.000 1.098 67 I CB 1.773 39.607 38.000 -0.276 0.000 1.266 67 I HN 0.561 nan 8.210 nan 0.000 0.434 68 N N 4.108 122.859 118.700 0.085 0.000 2.640 68 N HA 0.353 5.032 4.740 -0.102 0.000 0.262 68 N C -1.693 173.853 175.510 0.060 0.000 1.174 68 N CA -0.143 52.954 53.050 0.078 0.000 0.791 68 N CB 1.363 39.911 38.487 0.102 0.000 1.279 68 N HN 0.540 nan 8.380 nan 0.000 0.535 69 S N 2.683 118.405 115.700 0.037 0.000 2.543 69 S HA 0.556 4.965 4.470 -0.102 0.000 0.271 69 S C -2.523 172.090 174.600 0.021 0.000 1.148 69 S CA -1.116 57.105 58.200 0.035 0.000 0.914 69 S CB 1.545 64.766 63.200 0.036 0.000 1.096 69 S HN 0.388 nan 8.310 nan 0.000 0.471 70 P HA 0.292 nan 4.420 nan 0.000 0.257 70 P C 0.889 178.192 177.300 0.005 0.000 1.281 70 P CA 0.803 63.913 63.100 0.015 0.000 0.826 70 P CB -0.304 31.416 31.700 0.034 0.000 1.237 71 G N -0.640 108.171 108.800 0.018 0.000 2.527 71 G HA2 0.253 4.152 3.960 -0.102 0.000 0.227 71 G HA3 0.253 4.152 3.960 -0.102 0.000 0.227 71 G C -0.150 174.780 174.900 0.050 0.000 1.291 71 G CA -0.254 44.863 45.100 0.029 0.000 0.904 71 G HN 0.681 nan 8.290 nan 0.000 0.577 75 T N 0.136 114.703 114.554 0.023 0.000 2.746 75 T HA -0.128 4.161 4.350 -0.102 0.000 0.267 75 T C 1.792 176.511 174.700 0.031 0.000 1.039 75 T CA 2.215 64.327 62.100 0.020 0.000 1.142 75 T CB -0.464 68.412 68.868 0.014 0.000 0.866 75 T HN 0.760 nan 8.240 nan 0.000 0.444 76 A N 2.406 125.248 122.820 0.038 0.000 1.902 76 A HA 0.349 4.607 4.320 -0.102 0.000 0.217 76 A C 1.846 179.465 177.584 0.057 0.000 1.181 76 A CA 1.201 53.264 52.037 0.044 0.000 0.623 76 A CB -1.574 17.455 19.000 0.049 0.000 0.818 76 A HN 0.758 nan 8.150 nan 0.000 0.443 80 V N 1.174 121.141 119.914 0.088 0.000 2.343 80 V HA -0.143 3.916 4.120 -0.102 0.000 0.247 80 V C 2.170 178.330 176.094 0.111 0.000 1.051 80 V CA 2.247 64.596 62.300 0.081 0.000 1.036 80 V CB -0.745 31.152 31.823 0.124 0.000 0.654 80 V HN 0.480 nan 8.190 nan 0.000 0.451 81 Y N 1.471 121.807 120.300 0.059 0.000 2.145 81 Y HA -0.238 4.251 4.550 -0.101 0.000 0.286 81 Y C 2.368 178.305 175.900 0.062 0.000 1.145 81 Y CA 2.111 60.249 58.100 0.064 0.000 1.148 81 Y CB -0.290 38.204 38.460 0.056 0.000 0.981 81 Y HN 0.279 nan 8.280 nan 0.000 0.507 82 D N -0.072 120.430 120.400 0.170 0.000 2.144 82 D HA -0.093 4.486 4.640 -0.102 0.000 0.199 82 D C 1.064 177.366 176.300 0.004 0.000 0.984 82 D CA 1.331 55.373 54.000 0.070 0.000 0.834 82 D CB -0.567 40.292 40.800 0.099 0.000 0.955 82 D HN 0.288 nan 8.370 nan 0.000 0.465 86 F N 3.422 123.316 119.950 -0.094 0.000 2.149 86 F HA 0.223 4.689 4.527 -0.100 0.000 0.294 86 F C 1.217 176.982 175.800 -0.058 0.000 1.095 86 F CA 0.312 58.276 58.000 -0.060 0.000 1.276 86 F CB 0.266 39.237 39.000 -0.047 0.000 1.023 86 F HN 0.036 nan 8.300 nan 0.000 0.480 87 I N -0.302 120.252 120.570 -0.027 0.000 2.836 87 I HA 0.047 4.156 4.170 -0.102 0.000 0.285 87 I C 1.364 177.373 176.117 -0.180 0.000 1.174 87 I CA -0.431 60.786 61.300 -0.137 0.000 1.405 87 I CB 0.748 38.728 38.000 -0.033 0.000 1.385 87 I HN 0.074 nan 8.210 nan 0.000 0.594 88 K N 3.009 123.295 120.400 -0.190 0.000 2.026 88 K HA 0.067 4.326 4.320 -0.102 0.000 0.208 88 K C -1.624 174.905 176.600 -0.118 0.000 1.048 88 K CA 0.870 57.062 56.287 -0.157 0.000 0.929 88 K CB -1.172 31.242 32.500 -0.143 0.000 0.713 88 K HN 0.599 nan 8.250 nan 0.000 0.439 89 P HA -0.024 nan 4.420 nan 0.000 0.266 89 P C -1.085 176.151 177.300 -0.106 0.000 1.195 89 P CA 0.164 63.199 63.100 -0.109 0.000 0.768 89 P CB 0.432 32.061 31.700 -0.119 0.000 0.838 90 D N 1.106 121.445 120.400 -0.101 0.000 2.455 90 D HA 0.071 4.650 4.640 -0.102 0.000 0.241 90 D C -0.204 176.021 176.300 -0.125 0.000 1.138 90 D CA 0.406 54.349 54.000 -0.094 0.000 0.877 90 D CB 0.321 41.073 40.800 -0.081 0.000 1.187 90 D HN -0.045 nan 8.370 nan 0.000 0.451 91 V N 2.428 122.287 119.914 -0.092 0.000 2.293 91 V HA 0.153 4.212 4.120 -0.102 0.000 0.275 91 V C 0.464 176.537 176.094 -0.035 0.000 1.021 91 V CA -0.640 61.612 62.300 -0.079 0.000 0.815 91 V CB 1.254 33.056 31.823 -0.036 0.000 1.025 91 V HN 0.476 nan 8.190 nan 0.000 0.448 92 S N 4.361 120.019 115.700 -0.070 0.000 2.565 92 S HA 0.564 4.973 4.470 -0.102 0.000 0.274 92 S C 0.296 174.939 174.600 0.072 0.000 1.309 92 S CA -0.258 57.960 58.200 0.031 0.000 1.043 92 S CB 0.802 64.065 63.200 0.104 0.000 0.939 92 S HN 0.926 nan 8.310 nan 0.000 0.504 93 T N 2.101 116.694 114.554 0.066 0.000 2.856 93 T HA 0.741 5.030 4.350 -0.102 0.000 0.283 93 T C -0.756 173.942 174.700 -0.004 0.000 1.008 93 T CA -0.737 61.351 62.100 -0.020 0.000 0.997 93 T CB 0.879 69.701 68.868 -0.077 0.000 0.992 93 T HN 0.398 nan 8.240 nan 0.000 0.454 94 I N 1.815 122.301 120.570 -0.140 0.000 2.497 94 I HA 0.322 4.431 4.170 -0.102 0.000 0.284 94 I C -0.061 176.040 176.117 -0.027 0.000 1.060 94 I CA -0.602 60.638 61.300 -0.100 0.000 1.071 94 I CB 1.610 39.362 38.000 -0.413 0.000 1.216 94 I HN 0.908 nan 8.210 nan 0.000 0.442 95 C N 7.942 127.264 119.300 0.037 0.000 2.566 95 C HA 0.547 4.946 4.460 -0.102 0.000 0.393 95 C C 1.125 176.190 174.990 0.125 0.000 1.309 95 C CA -0.408 58.643 59.018 0.056 0.000 1.801 95 C CB -1.174 26.587 27.740 0.036 0.000 2.493 95 C HN 0.731 nan 8.230 nan 0.000 0.575 96 I N 4.609 125.276 120.570 0.160 0.000 3.158 96 I HA 0.572 4.681 4.170 -0.102 0.000 0.344 96 I C 0.716 176.902 176.117 0.116 0.000 1.459 96 I CA 0.209 61.615 61.300 0.176 0.000 0.956 96 I CB -0.296 37.863 38.000 0.265 0.000 1.793 96 I HN 0.807 nan 8.210 nan 0.000 0.522 97 G N 1.998 110.850 108.800 0.086 0.000 4.278 97 G HA2 0.067 3.966 3.960 -0.102 0.000 0.160 97 G HA3 0.067 3.966 3.960 -0.102 0.000 0.160 97 G C -1.021 173.914 174.900 0.058 0.000 2.002 97 G CA 0.022 45.162 45.100 0.065 0.000 1.013 97 G HN 0.264 nan 8.290 nan 0.000 0.315 98 L N 0.799 122.054 121.223 0.053 0.000 2.472 98 L HA 0.927 5.206 4.340 -0.102 0.000 0.260 98 L C -1.071 175.814 176.870 0.023 0.000 0.963 98 L CA -0.116 54.751 54.840 0.046 0.000 0.829 98 L CB 2.062 44.153 42.059 0.052 0.000 1.348 98 L HN 1.375 nan 8.230 nan 0.000 0.408 99 A N 3.917 126.738 122.820 0.002 0.000 2.569 99 A HA 0.943 5.202 4.320 -0.102 0.000 0.282 99 A C -0.996 176.548 177.584 -0.067 0.000 1.165 99 A CA 0.212 52.231 52.037 -0.029 0.000 0.747 99 A CB 0.844 19.822 19.000 -0.037 0.000 1.215 99 A HN 1.244 nan 8.150 nan 0.000 0.431 100 A N 1.572 124.341 122.820 -0.085 0.000 2.423 100 A HA 0.972 5.231 4.320 -0.102 0.000 0.304 100 A C 0.411 177.893 177.584 -0.169 0.000 1.104 100 A CA 0.142 52.070 52.037 -0.182 0.000 0.757 100 A CB 0.953 19.832 19.000 -0.200 0.000 1.313 100 A HN 2.596 nan 8.150 nan 0.000 0.423 104 S N 0.738 116.407 115.700 -0.051 0.000 2.423 104 S HA 0.110 4.519 4.470 -0.102 0.000 0.231 104 S C 2.308 176.893 174.600 -0.025 0.000 1.014 104 S CA 1.344 59.513 58.200 -0.051 0.000 0.965 104 S CB -0.051 63.102 63.200 -0.079 0.000 0.785 104 S HN 0.375 nan 8.310 nan 0.000 0.495 105 L N 0.967 122.184 121.223 -0.011 0.000 2.072 105 L HA 0.144 4.423 4.340 -0.102 0.000 0.205 105 L C 2.380 179.279 176.870 0.050 0.000 1.079 105 L CA 1.150 55.993 54.840 0.005 0.000 0.752 105 L CB -0.326 41.723 42.059 -0.017 0.000 0.906 105 L HN 0.288 nan 8.230 nan 0.000 0.436 106 L N -0.911 120.355 121.223 0.071 0.000 2.042 106 L HA -0.248 4.031 4.340 -0.102 0.000 0.210 106 L C 2.555 179.431 176.870 0.010 0.000 1.076 106 L CA 1.156 56.063 54.840 0.111 0.000 0.749 106 L CB -0.793 41.333 42.059 0.111 0.000 0.893 106 L HN 0.359 nan 8.230 nan 0.000 0.432 107 L N 0.529 121.718 121.223 -0.057 0.000 2.012 107 L HA -0.166 4.113 4.340 -0.102 0.000 0.210 107 L C 2.538 179.369 176.870 -0.064 0.000 1.073 107 L CA 2.178 56.967 54.840 -0.086 0.000 0.748 107 L CB -0.701 41.312 42.059 -0.075 0.000 0.891 107 L HN 0.138 nan 8.230 nan 0.000 0.431 108 A N -0.960 121.830 122.820 -0.050 0.000 2.119 108 A HA 0.127 4.386 4.320 -0.102 0.000 0.217 108 A C 2.051 179.511 177.584 -0.206 0.000 1.153 108 A CA 0.935 52.938 52.037 -0.056 0.000 0.692 108 A CB -1.160 17.847 19.000 0.011 0.000 0.799 108 A HN 0.544 nan 8.150 nan 0.000 0.458 109 G N -0.311 108.352 108.800 -0.229 0.000 3.141 109 G HA2 0.395 4.294 3.960 -0.102 0.000 0.218 109 G HA3 0.395 4.294 3.960 -0.102 0.000 0.218 109 G C 0.760 175.514 174.900 -0.244 0.000 1.170 109 G CA 0.424 45.248 45.100 -0.461 0.000 0.769 109 G HN 0.666 nan 8.290 nan 0.000 0.546 110 G N -0.036 108.692 108.800 -0.120 0.000 2.716 110 G HA2 0.462 4.361 3.960 -0.102 0.000 0.251 110 G HA3 0.462 4.361 3.960 -0.102 0.000 0.251 110 G C 0.584 175.461 174.900 -0.038 0.000 1.224 110 G CA 0.140 45.209 45.100 -0.051 0.000 0.891 110 G HN 0.584 nan 8.290 nan 0.000 0.561 111 A N 0.075 122.881 122.820 -0.023 0.000 2.540 111 A HA 0.291 4.550 4.320 -0.102 0.000 0.239 111 A C 0.931 178.508 177.584 -0.011 0.000 1.061 111 A CA 0.107 52.138 52.037 -0.010 0.000 0.758 111 A CB 0.019 19.005 19.000 -0.022 0.000 0.991 111 A HN 0.776 nan 8.150 nan 0.000 0.502 112 K N 1.845 122.250 120.400 0.008 0.000 2.491 112 K HA 0.226 4.485 4.320 -0.102 0.000 0.279 112 K C 1.264 177.846 176.600 -0.031 0.000 1.026 112 K CA 1.228 57.509 56.287 -0.010 0.000 1.070 112 K CB -0.286 32.211 32.500 -0.006 0.000 0.887 112 K HN 1.727 nan 8.250 nan 0.000 0.481 113 G N 3.714 112.473 108.800 -0.069 0.000 2.179 113 G HA2 -0.297 3.602 3.960 -0.102 0.000 0.260 113 G HA3 -0.297 3.602 3.960 -0.102 0.000 0.260 113 G C 0.201 175.061 174.900 -0.067 0.000 0.977 113 G CA 0.662 45.726 45.100 -0.060 0.000 0.641 113 G HN 0.675 nan 8.290 nan 0.000 0.533 114 K N 0.023 120.347 120.400 -0.127 0.000 2.934 114 K HA 0.268 4.527 4.320 -0.102 0.000 0.210 114 K C 0.427 176.855 176.600 -0.286 0.000 1.122 114 K CA -0.397 55.795 56.287 -0.158 0.000 1.033 114 K CB 0.747 33.280 32.500 0.056 0.000 0.779 114 K HN 0.257 nan 8.250 nan 0.000 0.459 115 R N 0.689 120.936 120.500 -0.422 0.000 2.338 115 R HA 0.403 4.682 4.340 -0.102 0.000 0.317 115 R C -1.052 175.013 176.300 -0.392 0.000 0.968 115 R CA -0.531 55.406 56.100 -0.272 0.000 0.849 115 R CB 0.910 31.113 30.300 -0.162 0.000 1.128 115 R HN 0.006 nan 8.270 nan 0.000 0.448 116 Y N -0.311 120.003 120.300 0.023 0.000 2.605 116 Y HA 0.517 5.006 4.550 -0.102 0.000 0.343 116 Y C 0.168 176.078 175.900 0.015 0.000 1.036 116 Y CA -0.791 57.336 58.100 0.045 0.000 1.065 116 Y CB 2.632 41.114 38.460 0.038 0.000 1.288 116 Y HN 0.442 nan 8.280 nan 0.000 0.481 117 S N 1.047 116.877 115.700 0.216 0.000 2.546 117 S HA 0.659 5.068 4.470 -0.102 0.000 0.274 117 S C -1.568 173.114 174.600 0.136 0.000 1.121 117 S CA -0.535 57.747 58.200 0.137 0.000 0.887 117 S CB 0.702 63.956 63.200 0.090 0.000 1.094 117 S HN 0.457 nan 8.310 nan 0.000 0.474 118 L N 3.901 125.193 121.223 0.115 0.000 2.472 118 L HA 0.420 4.699 4.340 -0.102 0.000 0.260 118 L C -1.413 175.505 176.870 0.080 0.000 1.209 118 L CA -1.428 53.470 54.840 0.096 0.000 0.817 118 L CB -0.269 41.849 42.059 0.099 0.000 1.106 118 L HN 0.491 nan 8.230 nan 0.000 0.479 119 P HA -0.036 nan 4.420 nan 0.000 0.221 119 P C 0.680 178.009 177.300 0.049 0.000 1.150 119 P CA 0.978 64.111 63.100 0.056 0.000 0.800 119 P CB 0.347 32.074 31.700 0.046 0.000 0.787 120 S N -1.873 113.855 115.700 0.047 0.000 2.557 120 S HA 0.160 4.569 4.470 -0.102 0.000 0.223 120 S C 0.793 175.419 174.600 0.043 0.000 0.969 120 S CA -0.179 58.044 58.200 0.039 0.000 0.927 120 S CB -0.356 62.863 63.200 0.032 0.000 0.806 120 S HN 0.046 nan 8.310 nan 0.000 0.489 121 S N 2.548 118.279 115.700 0.053 0.000 2.580 121 S HA 0.176 4.585 4.470 -0.102 0.000 0.266 121 S C 0.170 174.802 174.600 0.054 0.000 1.354 121 S CA -0.104 58.129 58.200 0.055 0.000 1.008 121 S CB 0.391 63.628 63.200 0.061 0.000 0.898 121 S HN 0.401 nan 8.310 nan 0.000 0.555 122 Q N 0.509 120.346 119.800 0.062 0.000 2.340 122 Q HA 0.586 4.865 4.340 -0.102 0.000 0.268 122 Q C -1.024 175.016 176.000 0.068 0.000 1.031 122 Q CA -0.475 55.380 55.803 0.086 0.000 0.804 122 Q CB 1.789 30.603 28.738 0.128 0.000 1.286 122 Q HN 0.464 nan 8.270 nan 0.000 0.448 126 H N 1.693 120.686 119.070 -0.129 0.000 2.887 126 H HA 0.437 4.933 4.556 -0.101 0.000 0.290 126 H C -1.890 173.402 175.328 -0.060 0.000 1.429 126 H CA -1.075 54.913 56.048 -0.100 0.000 1.137 126 H CB 1.296 30.989 29.762 -0.115 0.000 1.824 126 H HN 0.860 nan 8.280 nan 0.000 0.520 127 Q N 0.336 120.083 119.800 -0.087 0.000 2.249 127 Q HA 0.519 4.798 4.340 -0.102 0.000 0.226 127 Q C -2.605 173.226 176.000 -0.281 0.000 0.983 127 Q CA -1.957 53.763 55.803 -0.138 0.000 0.930 127 Q CB 0.698 29.377 28.738 -0.098 0.000 1.193 127 Q HN 0.334 nan 8.270 nan 0.000 0.508 128 P HA 0.109 nan 4.420 nan 0.000 0.271 128 P C -1.172 176.044 177.300 -0.140 0.000 1.218 128 P CA 0.029 63.056 63.100 -0.121 0.000 0.780 128 P CB 0.442 32.109 31.700 -0.054 0.000 0.901 129 L N 1.706 122.863 121.223 -0.110 0.000 2.334 129 L HA 0.886 5.165 4.340 -0.102 0.000 0.273 129 L C 0.983 177.843 176.870 -0.016 0.000 1.013 129 L CA 0.022 54.820 54.840 -0.069 0.000 0.816 129 L CB 1.988 44.008 42.059 -0.066 0.000 1.278 129 L HN 0.584 nan 8.230 nan 0.000 0.431 130 G N -0.127 108.676 108.800 0.004 0.000 2.578 130 G HA2 0.718 4.617 3.960 -0.102 0.000 0.302 130 G HA3 0.718 4.617 3.960 -0.102 0.000 0.302 130 G C -1.090 173.840 174.900 0.049 0.000 1.243 130 G CA -0.109 45.011 45.100 0.034 0.000 0.843 130 G HN 0.958 nan 8.290 nan 0.000 0.486 131 G N -1.775 107.075 108.800 0.084 0.000 2.343 131 G HA2 0.530 4.429 3.960 -0.102 0.000 0.298 131 G HA3 0.530 4.429 3.960 -0.102 0.000 0.298 131 G C -2.126 172.876 174.900 0.171 0.000 1.644 131 G CA -0.310 44.849 45.100 0.099 0.000 0.958 131 G HN 1.495 nan 8.290 nan 0.000 0.702 132 F N 0.757 120.664 119.950 -0.072 0.000 2.591 132 F HA 0.876 5.391 4.527 -0.018 0.000 0.309 132 F C -0.377 175.365 175.800 -0.097 0.000 1.098 132 F CA -1.251 56.664 58.000 -0.141 0.000 0.937 132 F CB 2.333 41.156 39.000 -0.294 0.000 1.250 132 F HN 0.517 nan 8.300 nan 0.000 0.447 133 R N 2.232 122.396 120.500 -0.560 0.000 2.460 133 R HA 0.874 5.153 4.340 -0.102 0.000 0.303 133 R C -0.032 175.845 176.300 -0.705 0.000 0.968 133 R CA -0.209 55.630 56.100 -0.436 0.000 0.889 133 R CB 1.477 31.595 30.300 -0.304 0.000 1.123 133 R HN 1.008 nan 8.270 nan 0.000 0.455 134 G N 0.549 109.140 108.800 -0.348 0.000 2.368 134 G HA2 0.007 3.906 3.960 -0.102 0.000 0.269 134 G HA3 0.007 3.906 3.960 -0.102 0.000 0.269 134 G C -1.401 173.464 174.900 -0.058 0.000 1.291 134 G CA -1.016 43.938 45.100 -0.245 0.000 0.903 134 G HN 0.448 nan 8.290 nan 0.000 0.483 135 Q N 0.078 119.885 119.800 0.011 0.000 2.386 135 Q HA 0.383 4.662 4.340 -0.102 0.000 0.282 135 Q C 1.760 177.802 176.000 0.071 0.000 1.050 135 Q CA 0.325 56.153 55.803 0.041 0.000 0.918 135 Q CB 1.326 30.097 28.738 0.055 0.000 1.266 135 Q HN 0.951 nan 8.270 nan 0.000 0.423 136 A N 2.567 125.417 122.820 0.049 0.000 1.915 136 A HA -0.276 3.983 4.320 -0.102 0.000 0.220 136 A C 2.191 179.817 177.584 0.071 0.000 1.198 136 A CA 2.405 54.474 52.037 0.053 0.000 0.647 136 A CB -0.699 18.322 19.000 0.034 0.000 0.825 136 A HN 0.777 nan 8.150 nan 0.000 0.456 137 S N -0.078 115.662 115.700 0.067 0.000 2.365 137 S HA -0.192 4.217 4.470 -0.102 0.000 0.225 137 S C 1.671 176.331 174.600 0.100 0.000 1.039 137 S CA 1.602 59.843 58.200 0.068 0.000 1.033 137 S CB -0.515 62.719 63.200 0.058 0.000 0.887 137 S HN 0.654 nan 8.310 nan 0.000 0.447 138 D N 1.081 121.572 120.400 0.151 0.000 2.144 138 D HA 0.006 4.585 4.640 -0.102 0.000 0.200 138 D C 1.871 178.325 176.300 0.257 0.000 0.978 138 D CA 0.702 54.840 54.000 0.230 0.000 0.833 138 D CB -0.350 40.683 40.800 0.389 0.000 0.961 138 D HN 0.387 nan 8.370 nan 0.000 0.470 139 I N 1.060 121.778 120.570 0.246 0.000 2.226 139 I HA -0.246 3.863 4.170 -0.102 0.000 0.245 139 I C 2.520 178.719 176.117 0.137 0.000 1.100 139 I CA 1.052 62.478 61.300 0.210 0.000 1.374 139 I CB -0.287 37.799 38.000 0.143 0.000 1.057 139 I HN 0.000 nan 8.210 nan 0.000 0.413 140 E N 1.729 121.988 120.200 0.097 0.000 2.049 140 E HA -0.250 4.039 4.350 -0.102 0.000 0.198 140 E C 2.303 178.927 176.600 0.041 0.000 1.007 140 E CA 1.674 58.109 56.400 0.058 0.000 0.809 140 E CB -0.088 29.637 29.700 0.041 0.000 0.749 140 E HN 0.435 nan 8.360 nan 0.000 0.450 141 I N 0.517 121.113 120.570 0.044 0.000 2.163 141 I HA -0.304 3.805 4.170 -0.102 0.000 0.243 141 I C 2.454 178.511 176.117 -0.099 0.000 1.085 141 I CA 1.373 62.653 61.300 -0.033 0.000 1.347 141 I CB -0.400 37.569 38.000 -0.051 0.000 1.044 141 I HN 0.292 nan 8.210 nan 0.000 0.408 142 H N 0.120 119.114 119.070 -0.127 0.000 2.395 142 H HA 0.002 4.508 4.556 -0.083 0.000 0.299 142 H C 2.366 177.654 175.328 -0.066 0.000 1.070 142 H CA 1.170 57.128 56.048 -0.149 0.000 1.356 142 H CB 0.067 29.668 29.762 -0.267 0.000 1.401 142 H HN 0.368 nan 8.280 nan 0.000 0.524 143 A N 1.869 124.738 122.820 0.081 0.000 1.877 143 A HA -0.189 4.070 4.320 -0.102 0.000 0.216 143 A C 2.320 179.907 177.584 0.004 0.000 1.186 143 A CA 1.502 53.564 52.037 0.043 0.000 0.620 143 A CB -0.311 18.716 19.000 0.045 0.000 0.822 143 A HN 0.297 nan 8.150 nan 0.000 0.443 144 K N -0.428 119.965 120.400 -0.011 0.000 2.032 144 K HA -0.187 4.072 4.320 -0.102 0.000 0.209 144 K C 2.112 178.684 176.600 -0.046 0.000 1.048 144 K CA 1.452 57.722 56.287 -0.028 0.000 0.927 144 K CB -0.360 32.120 32.500 -0.034 0.000 0.712 144 K HN 0.605 nan 8.250 nan 0.000 0.441 145 N N 1.315 119.969 118.700 -0.078 0.000 2.104 145 N HA -0.178 4.501 4.740 -0.102 0.000 0.190 145 N C 1.880 177.353 175.510 -0.062 0.000 1.024 145 N CA 0.930 53.924 53.050 -0.094 0.000 0.853 145 N CB 0.013 38.398 38.487 -0.170 0.000 1.008 145 N HN 0.179 nan 8.380 nan 0.000 0.424 146 I N 0.932 121.477 120.570 -0.040 0.000 2.394 146 I HA -0.193 3.916 4.170 -0.102 0.000 0.251 146 I C 1.971 178.074 176.117 -0.024 0.000 1.136 146 I CA 0.498 61.785 61.300 -0.023 0.000 1.425 146 I CB 0.100 38.101 38.000 0.000 0.000 1.079 146 I HN 0.193 nan 8.210 nan 0.000 0.425 147 L N 0.147 121.357 121.223 -0.022 0.000 2.056 147 L HA -0.186 4.093 4.340 -0.102 0.000 0.207 147 L C 2.686 179.542 176.870 -0.025 0.000 1.078 147 L CA 1.204 56.032 54.840 -0.020 0.000 0.749 147 L CB -0.619 41.431 42.059 -0.016 0.000 0.901 147 L HN 0.169 nan 8.230 nan 0.000 0.433 148 R N 0.178 120.659 120.500 -0.031 0.000 2.081 148 R HA -0.140 4.139 4.340 -0.102 0.000 0.235 148 R C 2.273 178.554 176.300 -0.033 0.000 1.131 148 R CA 1.387 57.468 56.100 -0.032 0.000 0.960 148 R CB -0.455 29.822 30.300 -0.039 0.000 0.856 148 R HN 0.321 nan 8.270 nan 0.000 0.436 149 I N 1.123 121.672 120.570 -0.035 0.000 2.226 149 I HA -0.302 3.807 4.170 -0.102 0.000 0.245 149 I C 2.695 178.793 176.117 -0.031 0.000 1.100 149 I CA 1.293 62.572 61.300 -0.035 0.000 1.374 149 I CB -0.318 37.663 38.000 -0.033 0.000 1.057 149 I HN 0.178 nan 8.210 nan 0.000 0.413 150 K N 1.150 121.534 120.400 -0.028 0.000 2.063 150 K HA -0.309 3.950 4.320 -0.102 0.000 0.208 150 K C 1.774 178.362 176.600 -0.020 0.000 1.048 150 K CA 2.495 58.767 56.287 -0.025 0.000 0.928 150 K CB -0.232 32.253 32.500 -0.025 0.000 0.713 150 K HN 0.287 nan 8.250 nan 0.000 0.442 151 D N -0.188 120.200 120.400 -0.020 0.000 2.144 151 D HA -0.125 4.454 4.640 -0.102 0.000 0.200 151 D C 1.892 178.180 176.300 -0.019 0.000 0.978 151 D CA 1.208 55.198 54.000 -0.016 0.000 0.833 151 D CB 0.168 40.958 40.800 -0.016 0.000 0.961 151 D HN 0.210 nan 8.370 nan 0.000 0.470 152 R N -0.476 120.008 120.500 -0.028 0.000 2.115 152 R HA 0.068 4.347 4.340 -0.102 0.000 0.226 152 R C 2.429 178.700 176.300 -0.048 0.000 1.100 152 R CA 0.678 56.756 56.100 -0.037 0.000 0.980 152 R CB -0.182 30.093 30.300 -0.042 0.000 0.875 152 R HN 0.276 nan 8.270 nan 0.000 0.445 153 L N 0.430 121.625 121.223 -0.046 0.000 2.056 153 L HA -0.178 4.101 4.340 -0.102 0.000 0.207 153 L C 1.732 178.590 176.870 -0.020 0.000 1.078 153 L CA 1.502 56.312 54.840 -0.051 0.000 0.749 153 L CB -0.473 41.565 42.059 -0.035 0.000 0.901 153 L HN 0.286 nan 8.230 nan 0.000 0.433 154 N N -0.131 118.566 118.700 -0.005 0.000 2.120 154 N HA -0.200 4.479 4.740 -0.102 0.000 0.188 154 N C 1.710 177.234 175.510 0.024 0.000 1.024 154 N CA 1.086 54.146 53.050 0.017 0.000 0.852 154 N CB 0.014 38.509 38.487 0.014 0.000 1.003 154 N HN 0.296 nan 8.380 nan 0.000 0.424 155 K N 0.359 120.763 120.400 0.007 0.000 2.211 155 K HA -0.021 4.238 4.320 -0.102 0.000 0.203 155 K C 1.843 178.465 176.600 0.037 0.000 1.050 155 K CA 0.592 56.887 56.287 0.013 0.000 0.945 155 K CB 0.133 32.628 32.500 -0.010 0.000 0.732 155 K HN 0.027 nan 8.250 nan 0.000 0.451 156 V N 1.629 121.556 119.914 0.021 0.000 2.379 156 V HA -0.199 3.860 4.120 -0.102 0.000 0.245 156 V C 2.142 178.356 176.094 0.199 0.000 1.044 156 V CA 1.415 63.762 62.300 0.077 0.000 1.036 156 V CB -0.345 31.413 31.823 -0.108 0.000 0.664 156 V HN 0.270 nan 8.190 nan 0.000 0.453 157 L N 0.052 121.347 121.223 0.119 0.000 2.017 157 L HA -0.172 4.107 4.340 -0.102 0.000 0.208 157 L C 2.786 179.734 176.870 0.129 0.000 1.073 157 L CA 1.653 56.578 54.840 0.143 0.000 0.745 157 L CB -0.817 41.308 42.059 0.109 0.000 0.894 157 L HN 0.372 nan 8.230 nan 0.000 0.432 158 A N -0.424 122.448 122.820 0.087 0.000 1.865 158 A HA -0.342 3.917 4.320 -0.102 0.000 0.217 158 A C 2.087 179.691 177.584 0.033 0.000 1.191 158 A CA 2.206 54.270 52.037 0.044 0.000 0.623 158 A CB -1.009 18.011 19.000 0.033 0.000 0.826 158 A HN 0.556 nan 8.150 nan 0.000 0.444 159 H N -0.729 118.310 119.070 -0.052 0.000 2.289 159 H HA -0.218 4.277 4.556 -0.102 0.000 0.294 159 H C 2.035 177.255 175.328 -0.180 0.000 1.095 159 H CA 2.518 58.483 56.048 -0.139 0.000 1.256 159 H CB -0.291 29.351 29.762 -0.201 0.000 1.359 159 H HN 0.634 nan 8.280 nan 0.000 0.487 160 H N -1.385 117.664 119.070 -0.035 0.000 2.428 160 H HA -0.035 4.460 4.556 -0.102 0.000 0.296 160 H C 2.238 177.515 175.328 -0.086 0.000 1.062 160 H CA 1.775 57.775 56.048 -0.079 0.000 1.350 160 H CB -0.232 29.567 29.762 0.062 0.000 1.403 160 H HN 0.633 nan 8.280 nan 0.000 0.533 161 T N -3.223 111.354 114.554 0.038 0.000 3.054 161 T HA 0.169 4.458 4.350 -0.102 0.000 0.259 161 T C 1.883 176.518 174.700 -0.108 0.000 1.092 161 T CA 0.886 62.970 62.100 -0.027 0.000 1.121 161 T CB 0.042 68.891 68.868 -0.031 0.000 0.912 161 T HN 0.456 nan 8.240 nan 0.000 0.489 162 G N 1.210 109.940 108.800 -0.118 0.000 2.184 162 G HA2 -0.251 3.648 3.960 -0.102 0.000 0.264 162 G HA3 -0.251 3.648 3.960 -0.102 0.000 0.264 162 G C 0.077 174.899 174.900 -0.131 0.000 0.975 162 G CA 0.153 45.179 45.100 -0.124 0.000 0.642 162 G HN 0.641 nan 8.290 nan 0.000 0.536 163 Q N 1.035 120.735 119.800 -0.166 0.000 2.417 163 Q HA 0.274 4.553 4.340 -0.102 0.000 0.241 163 Q C 0.286 176.230 176.000 -0.093 0.000 1.008 163 Q CA -0.179 55.512 55.803 -0.186 0.000 0.901 163 Q CB 0.498 29.059 28.738 -0.295 0.000 1.259 163 Q HN 0.438 nan 8.270 nan 0.000 0.489 164 D N 1.204 121.559 120.400 -0.074 0.000 2.400 164 D HA -0.072 4.507 4.640 -0.102 0.000 0.238 164 D C 1.314 177.605 176.300 -0.016 0.000 1.157 164 D CA -0.187 53.791 54.000 -0.036 0.000 0.889 164 D CB 0.796 41.579 40.800 -0.028 0.000 1.199 164 D HN 0.327 nan 8.370 nan 0.000 0.436 165 L N 2.207 123.428 121.223 -0.003 0.000 2.013 165 L HA -0.223 4.056 4.340 -0.102 0.000 0.212 165 L C 1.866 178.745 176.870 0.015 0.000 1.073 165 L CA 1.854 56.699 54.840 0.009 0.000 0.753 165 L CB -0.428 41.635 42.059 0.006 0.000 0.890 165 L HN 0.415 nan 8.230 nan 0.000 0.432 166 E N -1.372 118.834 120.200 0.009 0.000 2.110 166 E HA -0.191 4.098 4.350 -0.102 0.000 0.193 166 E C 1.950 178.566 176.600 0.026 0.000 0.988 166 E CA 1.695 58.104 56.400 0.014 0.000 0.804 166 E CB -0.266 29.439 29.700 0.008 0.000 0.745 166 E HN 0.567 nan 8.360 nan 0.000 0.458 167 T N 1.785 116.354 114.554 0.024 0.000 2.746 167 T HA -0.107 4.182 4.350 -0.102 0.000 0.267 167 T C 1.927 176.686 174.700 0.099 0.000 1.039 167 T CA 0.676 62.804 62.100 0.048 0.000 1.142 167 T CB -0.028 68.844 68.868 0.007 0.000 0.866 167 T HN 0.054 nan 8.240 nan 0.000 0.444 168 I N 1.119 121.741 120.570 0.087 0.000 2.179 168 I HA -0.106 4.003 4.170 -0.102 0.000 0.242 168 I C 2.568 178.733 176.117 0.080 0.000 1.088 168 I CA 0.972 62.344 61.300 0.120 0.000 1.357 168 I CB -1.456 36.599 38.000 0.093 0.000 1.051 168 I HN 0.115 nan 8.210 nan 0.000 0.409 169 V N 1.349 121.293 119.914 0.050 0.000 2.255 169 V HA -0.328 3.731 4.120 -0.102 0.000 0.247 169 V C 2.678 178.793 176.094 0.035 0.000 1.051 169 V CA 2.306 64.626 62.300 0.033 0.000 1.018 169 V CB -0.790 31.046 31.823 0.021 0.000 0.641 169 V HN 0.437 nan 8.190 nan 0.000 0.445 170 K N -0.155 120.270 120.400 0.041 0.000 2.063 170 K HA -0.244 4.015 4.320 -0.102 0.000 0.208 170 K C 1.573 178.198 176.600 0.041 0.000 1.048 170 K CA 2.108 58.418 56.287 0.038 0.000 0.928 170 K CB -0.243 32.283 32.500 0.043 0.000 0.713 170 K HN 0.438 nan 8.250 nan 0.000 0.442 171 D N -0.204 120.233 120.400 0.061 0.000 2.349 171 D HA -0.041 4.538 4.640 -0.102 0.000 0.224 171 D C 1.019 177.318 176.300 -0.002 0.000 1.029 171 D CA 1.099 55.121 54.000 0.037 0.000 0.879 171 D CB 0.569 41.411 40.800 0.071 0.000 0.906 171 D HN 0.467 nan 8.370 nan 0.000 0.528 172 T N -3.194 111.370 114.554 0.017 0.000 3.044 172 T HA 0.036 4.325 4.350 -0.102 0.000 0.260 172 T C 1.273 175.983 174.700 0.016 0.000 1.019 172 T CA -0.274 61.835 62.100 0.015 0.000 0.921 172 T CB 0.568 69.453 68.868 0.028 0.000 1.053 172 T HN -0.209 nan 8.240 nan 0.000 0.533 173 D N 1.756 122.163 120.400 0.011 0.000 2.149 173 D HA -0.057 4.522 4.640 -0.102 0.000 0.198 173 D C 1.014 177.316 176.300 0.004 0.000 0.990 173 D CA 1.162 55.164 54.000 0.004 0.000 0.839 173 D CB 0.295 41.100 40.800 0.009 0.000 0.948 173 D HN 0.436 nan 8.370 nan 0.000 0.460 174 R N -0.529 119.981 120.500 0.016 0.000 2.905 174 R HA 0.293 4.572 4.340 -0.102 0.000 0.260 174 R C -1.123 175.199 176.300 0.037 0.000 1.086 174 R CA -0.924 55.194 56.100 0.031 0.000 0.978 174 R CB 0.902 31.224 30.300 0.036 0.000 1.215 174 R HN -0.059 nan 8.270 nan 0.000 0.480 175 D N 1.768 122.201 120.400 0.055 0.000 2.502 175 D HA -0.056 4.523 4.640 -0.102 0.000 0.249 175 D C -0.525 175.699 176.300 -0.127 0.000 1.188 175 D CA 0.900 54.866 54.000 -0.057 0.000 0.890 175 D CB 0.199 41.002 40.800 0.006 0.000 1.140 175 D HN 0.220 nan 8.370 nan 0.000 0.505 176 N N 2.988 121.523 118.700 -0.274 0.000 2.518 176 N HA 0.222 4.901 4.740 -0.102 0.000 0.254 176 N C -1.283 174.023 175.510 -0.341 0.000 0.979 176 N CA -0.456 52.470 53.050 -0.208 0.000 0.930 176 N CB 0.254 38.641 38.487 -0.167 0.000 1.152 176 N HN 0.048 nan 8.380 nan 0.000 0.505 181 D N 1.195 121.621 120.400 0.043 0.000 2.219 181 D HA -0.129 4.450 4.640 -0.102 0.000 0.205 181 D C 1.232 177.557 176.300 0.042 0.000 0.970 181 D CA 1.489 55.515 54.000 0.042 0.000 0.851 181 D CB -0.404 40.419 40.800 0.039 0.000 0.943 181 D HN 0.682 nan 8.370 nan 0.000 0.488 182 E N 0.541 120.766 120.200 0.042 0.000 2.158 182 E HA 0.065 4.354 4.350 -0.102 0.000 0.191 182 E C 2.192 178.832 176.600 0.067 0.000 0.982 182 E CA 0.800 57.230 56.400 0.050 0.000 0.823 182 E CB -0.011 29.710 29.700 0.035 0.000 0.766 182 E HN 0.371 nan 8.360 nan 0.000 0.468 183 A N 1.812 124.659 122.820 0.046 0.000 1.968 183 A HA -0.177 4.082 4.320 -0.102 0.000 0.217 183 A C 2.060 179.688 177.584 0.075 0.000 1.169 183 A CA 1.386 53.456 52.037 0.055 0.000 0.638 183 A CB -0.281 18.731 19.000 0.021 0.000 0.812 183 A HN 0.090 nan 8.150 nan 0.000 0.446 184 K N -0.079 120.347 120.400 0.044 0.000 2.103 184 K HA 0.043 4.302 4.320 -0.102 0.000 0.204 184 K C 1.964 178.575 176.600 0.019 0.000 1.052 184 K CA 1.187 57.481 56.287 0.011 0.000 0.945 184 K CB -0.322 32.177 32.500 -0.001 0.000 0.722 184 K HN 0.276 nan 8.250 nan 0.000 0.443 185 A N 0.037 122.886 122.820 0.048 0.000 2.014 185 A HA -0.122 4.137 4.320 -0.102 0.000 0.218 185 A C 1.888 179.513 177.584 0.068 0.000 1.163 185 A CA 0.855 52.919 52.037 0.045 0.000 0.652 185 A CB -0.680 18.350 19.000 0.052 0.000 0.808 185 A HN 0.558 nan 8.150 nan 0.000 0.449 186 Y N -0.227 120.062 120.300 -0.019 0.000 2.457 186 Y HA 0.224 4.713 4.550 -0.102 0.000 0.292 186 Y C 1.724 177.610 175.900 -0.024 0.000 1.125 186 Y CA 1.053 59.143 58.100 -0.017 0.000 1.254 186 Y CB 0.126 38.579 38.460 -0.012 0.000 1.012 186 Y HN 0.466 nan 8.280 nan 0.000 0.555 187 G N -0.664 108.172 108.800 0.059 0.000 2.163 187 G HA2 -0.267 3.632 3.960 -0.102 0.000 0.213 187 G HA3 -0.267 3.632 3.960 -0.102 0.000 0.213 187 G C 0.905 175.830 174.900 0.041 0.000 0.991 187 G CA 0.318 45.413 45.100 -0.009 0.000 0.653 187 G HN 0.383 nan 8.290 nan 0.000 0.518 188 L N 0.219 121.510 121.223 0.112 0.000 2.201 188 L HA 0.287 4.566 4.340 -0.102 0.000 0.212 188 L C 1.686 178.562 176.870 0.010 0.000 1.105 188 L CA 1.673 56.562 54.840 0.082 0.000 0.775 188 L CB -0.267 41.843 42.059 0.086 0.000 0.913 188 L HN 0.667 nan 8.230 nan 0.000 0.440 189 I N -6.745 113.813 120.570 -0.020 0.000 3.279 189 I HA 0.346 4.455 4.170 -0.102 0.000 0.315 189 I C -0.372 175.653 176.117 -0.153 0.000 1.187 189 I CA -0.833 60.419 61.300 -0.079 0.000 0.953 189 I CB 1.640 39.609 38.000 -0.050 0.000 1.279 189 I HN -0.285 nan 8.210 nan 0.000 0.465 190 D N -0.749 119.480 120.400 -0.285 0.000 2.379 190 D HA 0.151 4.730 4.640 -0.102 0.000 0.218 190 D C -0.149 175.719 176.300 -0.720 0.000 1.006 190 D CA 1.037 54.716 54.000 -0.535 0.000 0.893 190 D CB 0.399 40.782 40.800 -0.695 0.000 1.019 190 D HN 0.461 nan 8.370 nan 0.000 0.503 191 H N -0.102 118.893 119.070 -0.125 0.000 2.865 191 H HA 0.356 4.851 4.556 -0.102 0.000 0.362 191 H C -0.771 174.625 175.328 0.113 0.000 1.114 191 H CA -0.552 55.508 56.048 0.020 0.000 1.208 191 H CB 2.328 32.162 29.762 0.120 0.000 1.727 191 H HN -0.278 nan 8.280 nan 0.000 0.534 192 V N 4.829 124.877 119.914 0.223 0.000 2.383 192 V HA 0.267 4.326 4.120 -0.102 0.000 0.275 192 V C 0.750 176.953 176.094 0.182 0.000 1.036 192 V CA -0.590 61.816 62.300 0.176 0.000 0.889 192 V CB 0.868 32.757 31.823 0.110 0.000 0.985 192 V HN 0.536 nan 8.190 nan 0.000 0.459 193 I N 1.211 121.878 120.570 0.162 0.000 2.406 193 I HA 0.610 4.719 4.170 -0.102 0.000 0.290 193 I C 0.476 176.626 176.117 0.056 0.000 0.999 193 I CA -0.377 60.978 61.300 0.093 0.000 1.124 193 I CB 2.056 40.077 38.000 0.034 0.000 1.289 193 I HN 0.676 nan 8.210 nan 0.000 0.441 194 E N 3.499 123.722 120.200 0.038 0.000 2.372 194 E HA 0.170 4.459 4.350 -0.102 0.000 0.201 194 E C -0.005 176.604 176.600 0.014 0.000 0.938 194 E CA 0.110 56.528 56.400 0.030 0.000 0.944 194 E CB 0.770 30.488 29.700 0.030 0.000 0.937 194 E HN 0.708 nan 8.360 nan 0.000 0.495 195 S N -0.556 115.145 115.700 0.002 0.000 2.548 195 S HA 0.311 4.720 4.470 -0.102 0.000 0.276 195 S C 0.033 174.616 174.600 -0.027 0.000 1.129 195 S CA -0.693 57.502 58.200 -0.009 0.000 0.931 195 S CB 1.665 64.862 63.200 -0.005 0.000 1.068 195 S HN 0.181 nan 8.310 nan 0.000 0.480 196 R N 1.982 122.461 120.500 -0.035 0.000 2.154 196 R HA -0.119 4.160 4.340 -0.102 0.000 0.248 196 R C 0.499 176.769 176.300 -0.051 0.000 1.155 196 R CA 1.826 57.893 56.100 -0.054 0.000 0.979 196 R CB -0.054 30.218 30.300 -0.048 0.000 0.869 196 R HN 0.699 nan 8.270 nan 0.000 0.452 197 E N 0.000 120.180 120.200 -0.034 0.000 2.725 197 E HA 0.000 4.289 4.350 -0.102 0.000 0.291 197 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 197 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 197 E HN 0.000 nan 8.360 nan 0.000 0.440