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 3kyp_1_E DATA FIRST_RESID 29 DATA SEQUENCE FMQDFEDIQK DIEQLDIKCA HEQMNIQKQY DEKKKPLFEK RDEIIQKIPG DATA SEQUENCE FWANTLRKHP ALSDIVPEDI DILNHLVKLD LKDNMDNNGS YKITFIFGEK DATA SEQUENCE AKEFMEPLTL VKHVTXXXXX XKVVECTRIK WKEGKNPIAX XXXXXXXXXX DATA SEQUENCE XXXXWSIFEW FTTDELQDKP DVGELIRREI WHNPLSYYL 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 29 F HA 0.000 nan 4.527 nan 0.000 0.279 29 F C 0.000 175.873 175.800 0.122 0.000 0.967 29 F CA 0.000 58.042 58.000 0.069 0.000 1.383 29 F CB 0.000 39.043 39.000 0.072 0.000 1.145 30 M N 0.611 120.276 119.600 0.107 0.000 2.065 30 M HA -0.196 4.285 4.480 0.001 0.000 0.259 30 M C 2.197 178.574 176.300 0.129 0.000 1.071 30 M CA 2.641 58.011 55.300 0.117 0.000 1.109 30 M CB -1.178 31.451 32.600 0.048 0.000 1.313 30 M HN 0.658 nan 8.290 nan 0.000 0.408 31 Q N 1.049 120.897 119.800 0.080 0.000 2.045 31 Q HA -0.192 4.149 4.340 0.001 0.000 0.206 31 Q C 1.511 177.563 176.000 0.087 0.000 0.991 31 Q CA 2.099 57.942 55.803 0.068 0.000 0.851 31 Q CB -0.351 28.412 28.738 0.041 0.000 0.911 31 Q HN 0.425 nan 8.270 nan 0.000 0.418 32 D N -0.673 119.773 120.400 0.076 0.000 2.158 32 D HA -0.201 4.440 4.640 0.001 0.000 0.197 32 D C 1.653 178.002 176.300 0.082 0.000 0.995 32 D CA 1.129 55.160 54.000 0.051 0.000 0.846 32 D CB -0.343 40.468 40.800 0.018 0.000 0.941 32 D HN 0.340 nan 8.370 nan 0.000 0.456 33 F N 1.410 121.359 119.950 -0.001 0.000 2.128 33 F HA -0.122 4.405 4.527 0.001 0.000 0.295 33 F C 2.428 178.227 175.800 -0.002 0.000 1.100 33 F CA 0.933 58.932 58.000 -0.001 0.000 1.260 33 F CB 0.258 39.257 39.000 -0.001 0.000 1.009 33 F HN -0.129 nan 8.300 nan 0.000 0.476 34 E N 0.149 120.515 120.200 0.277 0.000 2.058 34 E HA -0.255 4.096 4.350 0.001 0.000 0.194 34 E C 1.767 178.436 176.600 0.115 0.000 0.997 34 E CA 1.504 57.992 56.400 0.148 0.000 0.801 34 E CB -0.261 29.483 29.700 0.074 0.000 0.746 34 E HN 0.461 nan 8.360 nan 0.000 0.450 35 D N 0.786 121.240 120.400 0.090 0.000 2.092 35 D HA -0.175 4.466 4.640 0.001 0.000 0.193 35 D C 2.003 178.333 176.300 0.050 0.000 0.994 35 D CA 0.872 54.904 54.000 0.053 0.000 0.828 35 D CB -0.266 40.554 40.800 0.033 0.000 0.963 35 D HN 0.104 nan 8.370 nan 0.000 0.450 36 I N 1.092 121.693 120.570 0.051 0.000 2.454 36 I HA -0.212 3.959 4.170 0.001 0.000 0.254 36 I C 2.027 178.182 176.117 0.064 0.000 1.156 36 I CA 1.104 62.418 61.300 0.024 0.000 1.433 36 I CB -0.060 37.908 38.000 -0.053 0.000 1.082 36 I HN -0.133 nan 8.210 nan 0.000 0.432 37 Q N 0.374 120.251 119.800 0.128 0.000 2.230 37 Q HA -0.137 4.204 4.340 0.001 0.000 0.202 37 Q C 2.096 178.137 176.000 0.069 0.000 0.963 37 Q CA 1.188 57.066 55.803 0.125 0.000 0.866 37 Q CB -0.112 28.718 28.738 0.153 0.000 0.931 37 Q HN 0.548 nan 8.270 nan 0.000 0.452 38 K N 0.145 120.578 120.400 0.055 0.000 2.243 38 K HA -0.065 4.255 4.320 0.001 0.000 0.201 38 K C 1.302 177.917 176.600 0.026 0.000 1.051 38 K CA 0.810 57.117 56.287 0.034 0.000 0.970 38 K CB 0.226 32.743 32.500 0.028 0.000 0.755 38 K HN 0.068 nan 8.250 nan 0.000 0.465 39 D N 1.269 121.685 120.400 0.026 0.000 2.117 39 D HA -0.065 4.576 4.640 0.001 0.000 0.198 39 D C 1.752 178.063 176.300 0.018 0.000 0.982 39 D CA 0.893 54.902 54.000 0.016 0.000 0.828 39 D CB 0.004 40.810 40.800 0.010 0.000 0.967 39 D HN 0.080 nan 8.370 nan 0.000 0.464 40 I N 0.605 121.190 120.570 0.026 0.000 2.252 40 I HA -0.192 3.979 4.170 0.001 0.000 0.245 40 I C 2.331 178.464 176.117 0.027 0.000 1.102 40 I CA 1.038 62.355 61.300 0.028 0.000 1.385 40 I CB -0.120 37.904 38.000 0.039 0.000 1.064 40 I HN 0.052 nan 8.210 nan 0.000 0.414 41 E N 0.544 120.761 120.200 0.028 0.000 2.158 41 E HA -0.266 4.085 4.350 0.001 0.000 0.191 41 E C 2.133 178.745 176.600 0.020 0.000 0.982 41 E CA 0.721 57.135 56.400 0.024 0.000 0.823 41 E CB 0.148 29.861 29.700 0.022 0.000 0.766 41 E HN 0.289 nan 8.360 nan 0.000 0.468 42 Q N 0.697 120.507 119.800 0.018 0.000 2.124 42 Q HA -0.090 4.251 4.340 0.001 0.000 0.202 42 Q C 2.066 178.075 176.000 0.014 0.000 0.977 42 Q CA 1.354 57.165 55.803 0.012 0.000 0.850 42 Q CB -0.135 28.608 28.738 0.008 0.000 0.901 42 Q HN 0.380 nan 8.270 nan 0.000 0.429 43 L N 0.009 121.242 121.223 0.017 0.000 2.291 43 L HA -0.139 4.202 4.340 0.001 0.000 0.214 43 L C 1.509 178.394 176.870 0.026 0.000 1.120 43 L CA 0.722 55.573 54.840 0.019 0.000 0.799 43 L CB -0.253 41.816 42.059 0.018 0.000 0.925 43 L HN 0.187 nan 8.230 nan 0.000 0.446 44 D N 0.405 120.820 120.400 0.026 0.000 2.091 44 D HA -0.148 4.492 4.640 0.001 0.000 0.199 44 D C 2.093 178.415 176.300 0.038 0.000 0.980 44 D CA 1.458 55.476 54.000 0.030 0.000 0.831 44 D CB -0.117 40.698 40.800 0.026 0.000 0.987 44 D HN 0.379 nan 8.370 nan 0.000 0.460 45 I N -0.382 120.209 120.570 0.035 0.000 2.179 45 I HA -0.204 3.967 4.170 0.001 0.000 0.242 45 I C 1.921 178.077 176.117 0.067 0.000 1.088 45 I CA 1.433 62.760 61.300 0.046 0.000 1.357 45 I CB -0.440 37.578 38.000 0.029 0.000 1.051 45 I HN -0.196 nan 8.210 nan 0.000 0.409 46 K N 0.425 120.853 120.400 0.046 0.000 1.991 46 K HA -0.236 4.084 4.320 0.001 0.000 0.212 46 K C 2.414 179.072 176.600 0.097 0.000 1.049 46 K CA 2.098 58.418 56.287 0.055 0.000 0.932 46 K CB -0.843 31.672 32.500 0.026 0.000 0.717 46 K HN 0.617 nan 8.250 nan 0.000 0.441 47 C N 1.047 120.388 119.300 0.068 0.000 2.385 47 C HA -0.194 4.266 4.460 0.001 0.000 0.275 47 C C 2.852 177.886 174.990 0.074 0.000 1.207 47 C CA 1.499 60.555 59.018 0.063 0.000 1.760 47 C CB -1.026 26.740 27.740 0.044 0.000 2.051 47 C HN 0.558 nan 8.230 nan 0.000 0.467 48 A N -1.591 121.273 122.820 0.075 0.000 2.070 48 A HA -0.187 4.134 4.320 0.001 0.000 0.220 48 A C 1.845 179.478 177.584 0.081 0.000 1.159 48 A CA 2.228 54.306 52.037 0.068 0.000 0.656 48 A CB -0.976 18.061 19.000 0.062 0.000 0.800 48 A HN 0.912 nan 8.150 nan 0.000 0.453 49 H N -0.691 118.395 119.070 0.026 0.000 2.276 49 H HA 0.024 4.583 4.556 0.004 0.000 0.307 49 H C 2.010 177.358 175.328 0.034 0.000 1.061 49 H CA 1.663 57.728 56.048 0.029 0.000 1.336 49 H CB -0.149 29.627 29.762 0.024 0.000 1.396 49 H HN 0.513 nan 8.280 nan 0.000 0.503 50 E N -0.193 120.098 120.200 0.152 0.000 2.267 50 E HA -0.241 4.110 4.350 0.001 0.000 0.197 50 E C 1.994 178.615 176.600 0.034 0.000 0.998 50 E CA 1.060 57.514 56.400 0.090 0.000 0.830 50 E CB 0.113 29.874 29.700 0.101 0.000 0.751 50 E HN 0.605 nan 8.360 nan 0.000 0.491 51 Q N -0.762 119.054 119.800 0.026 0.000 2.033 51 Q HA -0.098 4.242 4.340 0.001 0.000 0.196 51 Q C 2.194 178.196 176.000 0.004 0.000 0.970 51 Q CA 0.951 56.767 55.803 0.021 0.000 0.828 51 Q CB 0.005 28.758 28.738 0.025 0.000 0.895 51 Q HN 0.285 nan 8.270 nan 0.000 0.440 52 M N 0.968 120.549 119.600 -0.032 0.000 2.073 52 M HA -0.239 4.242 4.480 0.001 0.000 0.258 52 M C 1.641 177.910 176.300 -0.050 0.000 1.070 52 M CA 1.751 57.023 55.300 -0.046 0.000 1.103 52 M CB -1.461 31.080 32.600 -0.097 0.000 1.321 52 M HN 0.302 nan 8.290 nan 0.000 0.405 53 N N 0.302 118.927 118.700 -0.124 0.000 2.036 53 N HA -0.255 4.486 4.740 0.001 0.000 0.199 53 N C 1.566 177.087 175.510 0.018 0.000 1.036 53 N CA 1.959 54.960 53.050 -0.082 0.000 0.870 53 N CB -0.488 37.947 38.487 -0.087 0.000 1.055 53 N HN 0.448 nan 8.380 nan 0.000 0.436 54 I N 0.142 120.750 120.570 0.064 0.000 2.315 54 I HA -0.200 3.971 4.170 0.001 0.000 0.248 54 I C 2.284 178.563 176.117 0.271 0.000 1.117 54 I CA 1.469 62.872 61.300 0.172 0.000 1.404 54 I CB -0.726 37.391 38.000 0.195 0.000 1.071 54 I HN 0.039 nan 8.210 nan 0.000 0.419 55 Q N 1.465 121.355 119.800 0.151 0.000 2.181 55 Q HA -0.251 4.090 4.340 0.001 0.000 0.205 55 Q C 2.236 178.333 176.000 0.162 0.000 0.980 55 Q CA 2.081 57.969 55.803 0.141 0.000 0.862 55 Q CB -0.436 28.342 28.738 0.067 0.000 0.905 55 Q HN 0.697 nan 8.270 nan 0.000 0.429 56 K N -0.319 120.144 120.400 0.105 0.000 2.365 56 K HA -0.068 4.252 4.320 0.001 0.000 0.197 56 K C 0.859 177.497 176.600 0.062 0.000 1.042 56 K CA 0.787 57.119 56.287 0.075 0.000 0.987 56 K CB 0.223 32.740 32.500 0.029 0.000 0.779 56 K HN 0.441 nan 8.250 nan 0.000 0.484 57 Q N -1.277 118.559 119.800 0.060 0.000 2.237 57 Q HA 0.040 4.381 4.340 0.001 0.000 0.252 57 Q C -0.237 175.644 176.000 -0.198 0.000 0.877 57 Q CA -0.035 55.732 55.803 -0.059 0.000 1.011 57 Q CB 0.374 29.051 28.738 -0.101 0.000 1.118 57 Q HN 0.224 nan 8.270 nan 0.000 0.458 58 Y N -1.074 119.227 120.300 0.002 0.000 2.459 58 Y HA 0.203 4.754 4.550 0.000 0.000 0.271 58 Y C 0.632 176.530 175.900 -0.003 0.000 1.063 58 Y CA -0.230 57.869 58.100 -0.001 0.000 1.216 58 Y CB 1.181 39.651 38.460 0.017 0.000 1.335 58 Y HN 0.235 nan 8.280 nan 0.000 0.550 59 D N 0.035 120.525 120.400 0.149 0.000 2.348 59 D HA -0.027 4.614 4.640 0.001 0.000 0.211 59 D C 1.657 177.979 176.300 0.037 0.000 0.998 59 D CA 0.789 54.863 54.000 0.122 0.000 0.873 59 D CB 0.354 41.241 40.800 0.145 0.000 0.925 59 D HN 0.272 nan 8.370 nan 0.000 0.524 60 E N 0.010 120.207 120.200 -0.005 0.000 2.251 60 E HA 0.070 4.421 4.350 0.001 0.000 0.194 60 E C 1.548 178.095 176.600 -0.089 0.000 0.964 60 E CA 0.329 56.705 56.400 -0.041 0.000 0.868 60 E CB 0.304 29.978 29.700 -0.043 0.000 0.828 60 E HN 0.236 nan 8.360 nan 0.000 0.481 61 K N 0.728 121.065 120.400 -0.105 0.000 2.243 61 K HA 0.034 4.354 4.320 0.001 0.000 0.201 61 K C 1.922 178.422 176.600 -0.166 0.000 1.051 61 K CA 0.568 56.779 56.287 -0.126 0.000 0.970 61 K CB 0.267 32.685 32.500 -0.136 0.000 0.755 61 K HN -0.052 nan 8.250 nan 0.000 0.465 62 K N 0.867 121.135 120.400 -0.219 0.000 2.211 62 K HA -0.040 4.281 4.320 0.001 0.000 0.201 62 K C 1.899 178.023 176.600 -0.793 0.000 1.052 62 K CA 0.338 56.328 56.287 -0.496 0.000 0.973 62 K CB 0.113 32.330 32.500 -0.471 0.000 0.766 62 K HN 0.021 nan 8.250 nan 0.000 0.466 63 K N 1.945 122.069 120.400 -0.459 0.000 2.030 63 K HA -0.201 4.119 4.320 0.001 0.000 0.222 63 K C -0.902 175.557 176.600 -0.235 0.000 1.056 63 K CA 2.228 58.355 56.287 -0.267 0.000 0.957 63 K CB -0.926 31.532 32.500 -0.070 0.000 0.727 63 K HN 0.012 nan 8.250 nan 0.000 0.452 64 P HA -0.158 nan 4.420 nan 0.000 0.217 64 P C 1.796 179.009 177.300 -0.143 0.000 1.150 64 P CA 1.324 64.354 63.100 -0.118 0.000 0.832 64 P CB -0.079 31.565 31.700 -0.093 0.000 0.787 65 L N -0.484 120.596 121.223 -0.239 0.000 1.955 65 L HA -0.156 4.185 4.340 0.001 0.000 0.213 65 L C 2.266 179.066 176.870 -0.116 0.000 1.072 65 L CA 1.736 56.457 54.840 -0.199 0.000 0.755 65 L CB -1.176 40.741 42.059 -0.237 0.000 0.888 65 L HN -0.016 nan 8.230 nan 0.000 0.432 66 F N -1.139 118.785 119.950 -0.044 0.000 2.696 66 F HA 0.212 4.739 4.527 0.001 0.000 0.296 66 F C 1.711 177.487 175.800 -0.040 0.000 1.181 66 F CA -0.358 57.597 58.000 -0.075 0.000 1.411 66 F CB -0.966 37.961 39.000 -0.120 0.000 1.014 66 F HN 0.019 nan 8.300 nan 0.000 0.512 67 E N 1.608 121.893 120.200 0.142 0.000 2.166 67 E HA 0.033 4.384 4.350 0.001 0.000 0.192 67 E C 1.046 177.674 176.600 0.048 0.000 0.967 67 E CA 0.740 57.205 56.400 0.108 0.000 0.840 67 E CB -0.017 29.706 29.700 0.037 0.000 0.795 67 E HN 0.364 nan 8.360 nan 0.000 0.470 68 K N 1.211 121.617 120.400 0.011 0.000 3.225 68 K HA 0.039 4.359 4.320 0.001 0.000 0.282 68 K C 0.360 176.930 176.600 -0.050 0.000 1.060 68 K CA 0.073 56.343 56.287 -0.028 0.000 1.186 68 K CB -0.223 32.249 32.500 -0.047 0.000 1.214 68 K HN 0.128 nan 8.250 nan 0.000 0.428 69 R N -0.836 119.648 120.500 -0.026 0.000 2.480 69 R HA 0.091 4.432 4.340 0.001 0.000 0.277 69 R C -0.007 176.233 176.300 -0.100 0.000 1.008 69 R CA -0.069 55.983 56.100 -0.081 0.000 1.090 69 R CB 0.112 30.404 30.300 -0.013 0.000 1.234 69 R HN 0.057 nan 8.270 nan 0.000 0.549 70 D N 2.041 122.391 120.400 -0.083 0.000 2.224 70 D HA -0.126 4.514 4.640 0.001 0.000 0.205 70 D C 1.056 177.277 176.300 -0.131 0.000 0.965 70 D CA 0.937 54.891 54.000 -0.077 0.000 0.852 70 D CB 0.207 40.974 40.800 -0.055 0.000 0.947 70 D HN 0.513 nan 8.370 nan 0.000 0.494 71 E N 0.626 120.718 120.200 -0.180 0.000 2.038 71 E HA -0.187 4.164 4.350 0.001 0.000 0.195 71 E C 2.319 178.706 176.600 -0.355 0.000 1.000 71 E CA 0.896 57.147 56.400 -0.248 0.000 0.803 71 E CB -0.132 29.398 29.700 -0.283 0.000 0.750 71 E HN 0.306 nan 8.360 nan 0.000 0.448 72 I N 0.211 120.494 120.570 -0.478 0.000 2.233 72 I HA -0.181 3.990 4.170 0.001 0.000 0.243 72 I C 2.010 177.942 176.117 -0.308 0.000 1.093 72 I CA 1.044 61.952 61.300 -0.653 0.000 1.380 72 I CB -0.300 37.112 38.000 -0.979 0.000 1.067 72 I HN 0.057 nan 8.210 nan 0.000 0.413 73 I N 0.083 120.555 120.570 -0.163 0.000 2.805 73 I HA -0.446 3.724 4.170 0.001 0.000 0.209 73 I C 2.188 178.285 176.117 -0.033 0.000 0.894 73 I CA 1.874 63.147 61.300 -0.045 0.000 1.196 73 I CB -0.708 37.275 38.000 -0.029 0.000 0.913 73 I HN 0.506 nan 8.210 nan 0.000 0.358 74 Q N -1.122 118.646 119.800 -0.054 0.000 3.062 74 Q HA 0.208 4.549 4.340 0.001 0.000 0.214 74 Q C 1.802 177.753 176.000 -0.080 0.000 1.160 74 Q CA 0.979 56.761 55.803 -0.034 0.000 0.318 74 Q CB -0.903 27.828 28.738 -0.013 0.000 5.730 74 Q HN 0.289 nan 8.270 nan 0.000 0.318 75 K N 0.683 121.040 120.400 -0.072 0.000 8.137 75 K HA -0.241 4.080 4.320 0.001 0.000 0.460 75 K C 0.917 177.460 176.600 -0.094 0.000 0.567 75 K CA 2.445 58.677 56.287 -0.092 0.000 1.650 75 K CB -2.428 nan 32.500 nan 0.000 1.124 75 K HN 0.497 nan 8.250 nan 0.000 0.955 76 I N 1.835 122.323 120.570 -0.136 0.000 2.479 76 I HA 0.239 4.410 4.170 0.001 0.000 0.279 76 I C -2.604 173.507 176.117 -0.009 0.000 1.102 76 I CA -2.151 59.082 61.300 -0.112 0.000 1.196 76 I CB 1.429 39.238 38.000 -0.318 0.000 1.427 76 I HN 0.094 nan 8.210 nan 0.000 0.503 77 P HA -0.038 nan 4.420 nan 0.000 0.258 77 P C 0.966 178.321 177.300 0.092 0.000 1.172 77 P CA 0.830 63.961 63.100 0.052 0.000 0.762 77 P CB 0.371 32.099 31.700 0.046 0.000 0.764 78 G N 2.980 111.828 108.800 0.080 0.000 2.221 78 G HA2 -0.347 3.614 3.960 0.001 0.000 0.265 78 G HA3 -0.347 3.614 3.960 0.001 0.000 0.265 78 G C 0.554 175.545 174.900 0.152 0.000 1.041 78 G CA 0.122 45.280 45.100 0.097 0.000 0.807 78 G HN 0.493 nan 8.290 nan 0.000 0.502 79 F N -0.359 119.555 119.950 -0.060 0.000 2.046 79 F HA -0.000 4.527 4.527 0.001 0.000 0.297 79 F C 2.412 178.136 175.800 -0.126 0.000 1.123 79 F CA 2.419 60.292 58.000 -0.212 0.000 1.199 79 F CB -0.426 38.189 39.000 -0.642 0.000 0.972 79 F HN 0.305 nan 8.300 nan 0.000 0.474 80 W N 0.068 121.330 121.300 -0.063 0.000 2.350 80 W HA -0.109 4.552 4.660 0.001 0.000 0.289 80 W C 2.443 178.868 176.519 -0.157 0.000 1.215 80 W CA 0.987 58.216 57.345 -0.193 0.000 1.236 80 W CB -0.598 28.811 29.460 -0.086 0.000 1.130 80 W HN 0.136 nan 8.180 nan 0.000 0.541 81 A N -0.400 122.504 122.820 0.140 0.000 2.206 81 A HA -0.038 4.283 4.320 0.001 0.000 0.211 81 A C 1.564 179.163 177.584 0.026 0.000 1.158 81 A CA 0.922 53.015 52.037 0.093 0.000 0.761 81 A CB -0.391 18.667 19.000 0.097 0.000 0.801 81 A HN 0.306 nan 8.150 nan 0.000 0.473 82 N N -1.557 117.136 118.700 -0.011 0.000 2.197 82 N HA 0.005 4.746 4.740 0.001 0.000 0.201 82 N C 0.891 176.345 175.510 -0.094 0.000 1.148 82 N CA 0.715 53.733 53.050 -0.053 0.000 0.883 82 N CB 0.545 38.994 38.487 -0.063 0.000 1.012 82 N HN 0.332 nan 8.380 nan 0.000 0.507 83 T N 1.767 116.234 114.554 -0.146 0.000 2.755 83 T HA 0.126 4.477 4.350 0.001 0.000 0.251 83 T C 2.216 176.885 174.700 -0.052 0.000 1.044 83 T CA 0.526 62.527 62.100 -0.165 0.000 1.154 83 T CB -0.104 68.492 68.868 -0.453 0.000 0.866 83 T HN -0.001 nan 8.240 nan 0.000 0.416 84 L N 0.830 122.036 121.223 -0.029 0.000 1.955 84 L HA -0.119 4.222 4.340 0.001 0.000 0.213 84 L C 2.811 179.681 176.870 0.000 0.000 1.072 84 L CA 1.619 56.433 54.840 -0.043 0.000 0.755 84 L CB -0.641 41.403 42.059 -0.024 0.000 0.888 84 L HN 0.154 nan 8.230 nan 0.000 0.432 85 R N 0.592 121.091 120.500 -0.002 0.000 2.204 85 R HA -0.219 4.121 4.340 0.001 0.000 0.253 85 R C 1.993 178.305 176.300 0.020 0.000 1.172 85 R CA 1.618 57.718 56.100 -0.000 0.000 0.994 85 R CB -0.075 30.218 30.300 -0.012 0.000 0.874 85 R HN 0.277 nan 8.270 nan 0.000 0.462 86 K N -0.501 119.920 120.400 0.034 0.000 2.404 86 K HA -0.056 4.265 4.320 0.001 0.000 0.194 86 K C -0.387 176.316 176.600 0.170 0.000 1.023 86 K CA -0.141 56.187 56.287 0.069 0.000 1.094 86 K CB 0.158 32.686 32.500 0.047 0.000 0.841 86 K HN 0.172 nan 8.250 nan 0.000 0.523 87 H N 1.449 120.532 119.070 0.021 0.000 2.944 87 H HA 0.163 4.720 4.556 0.002 0.000 0.278 87 H C -2.609 172.766 175.328 0.078 0.000 1.083 87 H CA -2.312 53.740 56.048 0.008 0.000 1.479 87 H CB 0.615 30.216 29.762 -0.269 0.000 1.486 87 H HN -0.095 nan 8.280 nan 0.000 0.493 88 P HA 0.143 nan 4.420 nan 0.000 0.270 88 P C -0.827 176.164 177.300 -0.514 0.000 1.227 88 P CA 1.118 64.060 63.100 -0.263 0.000 0.788 88 P CB 0.424 32.049 31.700 -0.124 0.000 0.926 89 A N -1.582 121.106 122.820 -0.221 0.000 2.435 89 A HA 0.232 4.553 4.320 0.001 0.000 0.686 89 A C 1.112 178.667 177.584 -0.049 0.000 0.139 89 A CA 0.376 52.325 52.037 -0.146 0.000 0.032 89 A CB -2.120 nan 19.000 nan 0.000 3.974 89 A HN 1.337 nan 8.150 nan 0.000 0.548 90 L N 0.902 122.143 121.223 0.029 0.000 4.438 90 L HA -0.119 4.221 4.340 0.001 0.000 0.053 90 L C 1.959 179.112 176.870 0.472 0.000 3.682 90 L CA 3.435 58.356 54.840 0.134 0.000 1.233 90 L CB -2.489 nan 42.059 nan 0.000 3.182 90 L HN 2.821 nan 8.230 nan 0.000 0.885 91 S N 0.729 116.729 115.700 0.499 0.000 2.560 91 S HA 0.411 4.882 4.470 0.001 0.000 0.276 91 S C 0.928 175.637 174.600 0.181 0.000 1.350 91 S CA 1.154 59.552 58.200 0.330 0.000 1.024 91 S CB 0.813 64.135 63.200 0.203 0.000 0.864 91 S HN 2.826 nan 8.310 nan 0.000 0.536 92 D N -1.025 119.430 120.400 0.091 0.000 2.010 92 D HA -0.206 4.435 4.640 0.001 0.000 0.171 92 D C -0.264 176.080 176.300 0.072 0.000 1.074 92 D CA 0.649 54.681 54.000 0.054 0.000 1.063 92 D CB -1.988 38.833 40.800 0.035 0.000 1.181 92 D HN 0.507 nan 8.370 nan 0.000 0.551 93 I N 2.597 123.263 120.570 0.161 0.000 2.191 93 I HA 0.403 4.574 4.170 0.001 0.000 0.289 93 I C 1.328 177.516 176.117 0.119 0.000 1.141 93 I CA -0.294 61.119 61.300 0.189 0.000 1.430 93 I CB -0.233 37.963 38.000 0.326 0.000 1.497 93 I HN 0.486 nan 8.210 nan 0.000 0.636 94 V N 2.795 122.722 119.914 0.023 0.000 3.876 94 V HA -0.173 3.948 4.120 0.001 0.000 0.550 94 V C -2.926 173.066 176.094 -0.169 0.000 0.692 94 V CA -0.804 61.474 62.300 -0.036 0.000 2.121 94 V CB -1.451 30.377 31.823 0.008 0.000 2.501 94 V HN 0.650 nan 8.190 nan 0.000 0.523 95 P HA 0.552 nan 4.420 nan 0.000 0.305 95 P C 0.167 177.428 177.300 -0.064 0.000 1.387 95 P CA -0.296 62.755 63.100 -0.082 0.000 0.903 95 P CB 1.889 33.541 31.700 -0.080 0.000 0.979 96 E N 2.251 122.430 120.200 -0.034 0.000 2.113 96 E HA -0.262 4.089 4.350 0.001 0.000 0.210 96 E C 1.005 177.592 176.600 -0.022 0.000 1.040 96 E CA 2.197 58.583 56.400 -0.022 0.000 0.847 96 E CB -0.953 28.741 29.700 -0.010 0.000 0.755 96 E HN 0.572 nan 8.360 nan 0.000 0.459 97 D N -0.403 119.981 120.400 -0.027 0.000 2.190 97 D HA -0.167 4.474 4.640 0.001 0.000 0.200 97 D C 1.261 177.531 176.300 -0.050 0.000 0.992 97 D CA 0.653 54.633 54.000 -0.034 0.000 0.854 97 D CB -0.202 40.575 40.800 -0.039 0.000 0.936 97 D HN 0.143 nan 8.370 nan 0.000 0.462 98 I N 1.118 121.656 120.570 -0.054 0.000 3.551 98 I HA -0.082 4.089 4.170 0.001 0.000 0.307 98 I C -0.152 176.006 176.117 0.068 0.000 1.215 98 I CA 0.452 61.745 61.300 -0.012 0.000 1.195 98 I CB -0.289 37.699 38.000 -0.020 0.000 0.998 98 I HN -0.124 nan 8.210 nan 0.000 0.510 99 D N 0.902 121.325 120.400 0.038 0.000 2.943 99 D HA 0.156 4.797 4.640 0.001 0.000 0.249 99 D C 1.466 177.826 176.300 0.100 0.000 1.231 99 D CA 0.175 54.217 54.000 0.069 0.000 0.979 99 D CB 0.359 41.180 40.800 0.034 0.000 1.053 99 D HN 0.456 nan 8.370 nan 0.000 0.504 100 I N -2.568 118.091 120.570 0.148 0.000 3.956 100 I HA 0.111 4.282 4.170 0.001 0.000 0.333 100 I C 1.292 177.592 176.117 0.305 0.000 1.302 100 I CA 0.108 61.502 61.300 0.156 0.000 1.122 100 I CB 0.218 38.190 38.000 -0.047 0.000 1.013 100 I HN -0.056 nan 8.210 nan 0.000 0.405 101 L N 0.869 122.284 121.223 0.320 0.000 2.456 101 L HA -0.006 4.335 4.340 0.001 0.000 0.224 101 L C 1.805 178.833 176.870 0.264 0.000 1.148 101 L CA 1.099 56.166 54.840 0.378 0.000 0.825 101 L CB -0.812 41.388 42.059 0.235 0.000 0.937 101 L HN 0.436 nan 8.230 nan 0.000 0.450 102 N N -1.250 117.532 118.700 0.135 0.000 2.521 102 N HA -0.098 4.643 4.740 0.001 0.000 0.188 102 N C 0.916 176.295 175.510 -0.219 0.000 1.146 102 N CA 0.155 53.176 53.050 -0.049 0.000 0.893 102 N CB 0.231 38.630 38.487 -0.148 0.000 0.975 102 N HN 0.356 nan 8.380 nan 0.000 0.451 103 H N -0.421 118.816 119.070 0.278 0.000 2.674 103 H HA 0.111 4.668 4.556 0.001 0.000 0.274 103 H C -0.604 174.994 175.328 0.449 0.000 1.121 103 H CA -0.352 55.883 56.048 0.311 0.000 1.132 103 H CB 0.452 30.366 29.762 0.253 0.000 1.606 103 H HN 0.083 nan 8.280 nan 0.000 0.558 104 L N 2.273 123.764 121.223 0.448 0.000 2.363 104 L HA 0.102 4.443 4.340 0.001 0.000 0.286 104 L C 0.829 177.803 176.870 0.174 0.000 1.106 104 L CA 0.282 55.204 54.840 0.137 0.000 0.859 104 L CB 0.267 42.335 42.059 0.016 0.000 1.223 104 L HN -0.139 nan 8.230 nan 0.000 0.446 105 V N 3.486 123.473 119.914 0.121 0.000 2.446 105 V HA 0.055 4.176 4.120 0.001 0.000 0.244 105 V C 0.994 177.200 176.094 0.188 0.000 1.039 105 V CA 0.916 63.314 62.300 0.163 0.000 1.045 105 V CB -0.582 31.318 31.823 0.127 0.000 0.681 105 V HN 0.744 nan 8.190 nan 0.000 0.459 106 K N 0.363 120.794 120.400 0.052 0.000 2.397 106 K HA 0.569 4.890 4.320 0.001 0.000 0.253 106 K C -1.680 174.786 176.600 -0.224 0.000 0.932 106 K CA -0.562 55.746 56.287 0.036 0.000 0.795 106 K CB 2.051 34.564 32.500 0.021 0.000 1.159 106 K HN 0.181 nan 8.250 nan 0.000 0.424 107 L N 4.179 125.215 121.223 -0.312 0.000 2.372 107 L HA 0.443 4.784 4.340 0.001 0.000 0.273 107 L C -1.445 175.296 176.870 -0.215 0.000 0.989 107 L CA -0.479 53.931 54.840 -0.717 0.000 0.841 107 L CB 1.339 42.276 42.059 -1.871 0.000 1.225 107 L HN 0.766 nan 8.230 nan 0.000 0.414 108 D N 3.992 124.273 120.400 -0.197 0.000 2.350 108 D HA 0.542 5.183 4.640 0.001 0.000 0.238 108 D C -1.575 174.455 176.300 -0.451 0.000 0.989 108 D CA -0.366 53.583 54.000 -0.084 0.000 0.921 108 D CB 2.869 43.655 40.800 -0.023 0.000 1.297 108 D HN 0.388 nan 8.370 nan 0.000 0.490 109 L N 1.577 122.350 121.223 -0.751 0.000 2.436 109 L HA 0.513 4.853 4.340 0.001 0.000 0.268 109 L C -1.723 174.893 176.870 -0.423 0.000 0.974 109 L CA -0.520 53.811 54.840 -0.849 0.000 0.826 109 L CB 1.735 42.741 42.059 -1.754 0.000 1.291 109 L HN 0.097 nan 8.230 nan 0.000 0.406 110 K N 3.472 123.742 120.400 -0.218 0.000 2.394 110 K HA 0.518 4.839 4.320 0.001 0.000 0.260 110 K C -0.662 175.928 176.600 -0.016 0.000 0.967 110 K CA -0.230 56.022 56.287 -0.058 0.000 0.855 110 K CB 1.412 33.908 32.500 -0.006 0.000 1.101 110 K HN 0.486 nan 8.250 nan 0.000 0.433 111 D N 1.660 122.075 120.400 0.024 0.000 2.535 111 D HA 0.034 4.675 4.640 0.001 0.000 0.229 111 D C 1.171 177.530 176.300 0.098 0.000 1.238 111 D CA 0.167 54.213 54.000 0.076 0.000 0.824 111 D CB 0.499 41.316 40.800 0.028 0.000 1.045 111 D HN 0.622 nan 8.370 nan 0.000 0.500 112 N N 0.800 119.555 118.700 0.092 0.000 2.058 112 N HA -0.202 4.539 4.740 0.001 0.000 0.191 112 N C 1.965 177.516 175.510 0.069 0.000 1.037 112 N CA 2.030 55.131 53.050 0.086 0.000 0.848 112 N CB -0.878 37.659 38.487 0.083 0.000 1.021 112 N HN 0.257 nan 8.380 nan 0.000 0.422 113 M N 0.651 120.288 119.600 0.063 0.000 2.740 113 M HA 0.331 4.812 4.480 0.001 0.000 0.230 113 M C 1.507 177.840 176.300 0.055 0.000 1.100 113 M CA 1.422 56.752 55.300 0.050 0.000 1.047 113 M CB -2.220 30.405 32.600 0.042 0.000 1.652 113 M HN 0.743 nan 8.290 nan 0.000 0.528 114 D N 1.017 121.467 120.400 0.084 0.000 2.636 114 D HA 0.411 5.052 4.640 0.001 0.000 0.256 114 D C 0.292 176.635 176.300 0.071 0.000 1.280 114 D CA 0.505 54.570 54.000 0.110 0.000 0.910 114 D CB -1.804 39.094 40.800 0.164 0.000 1.045 114 D HN 1.060 nan 8.370 nan 0.000 0.472 115 N N -0.646 118.080 118.700 0.043 0.000 2.414 115 N HA 0.522 5.262 4.740 0.001 0.000 0.256 115 N C 1.222 176.743 175.510 0.018 0.000 1.029 115 N CA 0.512 53.581 53.050 0.032 0.000 0.948 115 N CB -0.489 38.015 38.487 0.028 0.000 1.102 115 N HN 1.346 nan 8.380 nan 0.000 0.496 116 N N -0.052 118.660 118.700 0.020 0.000 2.753 116 N HA 0.269 5.009 4.740 0.001 0.000 0.251 116 N C 1.780 177.281 175.510 -0.015 0.000 1.097 116 N CA 1.481 54.535 53.050 0.006 0.000 0.786 116 N CB -1.799 36.686 38.487 -0.003 0.000 1.137 116 N HN 2.777 nan 8.380 nan 0.000 0.566 117 G N -4.270 104.531 108.800 0.001 0.000 2.746 117 G HA2 0.574 4.534 3.960 0.001 0.000 0.685 117 G HA3 0.574 4.534 3.960 0.001 0.000 0.685 117 G C -0.041 174.761 174.900 -0.164 0.000 1.350 117 G CA 1.090 46.152 45.100 -0.063 0.000 0.837 117 G HN 2.871 nan 8.290 nan 0.000 0.564 118 S N -0.913 114.532 115.700 -0.425 0.000 2.797 118 S HA 0.578 5.049 4.470 0.001 0.000 0.306 118 S C -0.667 173.828 174.600 -0.176 0.000 0.458 118 S CA 0.227 58.248 58.200 -0.298 0.000 0.571 118 S CB -0.755 nan 63.200 nan 0.000 0.861 118 S HN 2.037 nan 8.310 nan 0.000 0.648 119 Y N 0.958 121.249 120.300 -0.015 0.000 2.549 119 Y HA 0.860 5.411 4.550 0.001 0.000 0.339 119 Y C 0.335 176.195 175.900 -0.066 0.000 1.053 119 Y CA -1.872 56.197 58.100 -0.052 0.000 1.105 119 Y CB 1.645 40.071 38.460 -0.056 0.000 1.258 119 Y HN 0.671 nan 8.280 nan 0.000 0.478 120 K N 2.443 122.899 120.400 0.094 0.000 2.705 120 K HA 0.520 4.841 4.320 0.001 0.000 0.238 120 K C -1.974 174.621 176.600 -0.008 0.000 0.996 120 K CA -0.117 56.184 56.287 0.022 0.000 1.007 120 K CB 0.497 32.989 32.500 -0.014 0.000 1.206 120 K HN 0.761 nan 8.250 nan 0.000 0.488 121 I N 3.113 123.723 120.570 0.067 0.000 2.331 121 I HA 0.263 4.434 4.170 0.001 0.000 0.292 121 I C -0.232 176.014 176.117 0.215 0.000 0.998 121 I CA -0.525 60.811 61.300 0.061 0.000 1.267 121 I CB 2.005 40.093 38.000 0.146 0.000 1.386 121 I HN 0.450 nan 8.210 nan 0.000 0.476 122 T N 5.736 120.371 114.554 0.134 0.000 2.841 122 T HA 0.534 4.885 4.350 0.001 0.000 0.283 122 T C -0.682 174.144 174.700 0.210 0.000 1.000 122 T CA -0.429 61.799 62.100 0.213 0.000 0.977 122 T CB 1.066 69.975 68.868 0.069 0.000 0.979 122 T HN 0.049 nan 8.240 nan 0.000 0.446 123 F N 2.429 122.331 119.950 -0.079 0.000 2.411 123 F HA 0.571 5.099 4.527 0.001 0.000 0.352 123 F C 0.163 175.741 175.800 -0.370 0.000 1.123 123 F CA -1.607 56.209 58.000 -0.305 0.000 1.044 123 F CB 0.950 39.755 39.000 -0.325 0.000 1.135 123 F HN 0.353 nan 8.300 nan 0.000 0.461 124 I N 5.070 125.446 120.570 -0.324 0.000 2.390 124 I HA 0.287 4.458 4.170 0.001 0.000 0.283 124 I C -0.652 175.311 176.117 -0.258 0.000 1.016 124 I CA -0.417 60.769 61.300 -0.190 0.000 1.151 124 I CB 0.786 38.740 38.000 -0.077 0.000 1.293 124 I HN 0.361 nan 8.210 nan 0.000 0.458 125 F N 3.204 123.216 119.950 0.104 0.000 2.380 125 F HA 0.603 5.131 4.527 0.002 0.000 0.319 125 F C 1.332 177.196 175.800 0.107 0.000 1.113 125 F CA -0.227 57.848 58.000 0.125 0.000 1.056 125 F CB 0.951 40.026 39.000 0.126 0.000 1.289 125 F HN 0.365 nan 8.300 nan 0.000 0.515 126 G N -0.396 108.619 108.800 0.358 0.000 2.535 126 G HA2 0.249 4.210 3.960 0.001 0.000 0.303 126 G HA3 0.249 4.210 3.960 0.001 0.000 0.303 126 G C -0.658 174.329 174.900 0.145 0.000 1.237 126 G CA -0.640 44.592 45.100 0.219 0.000 0.986 126 G HN 0.678 nan 8.290 nan 0.000 0.494 127 E N 0.725 120.975 120.200 0.083 0.000 2.778 127 E HA 0.051 4.402 4.350 0.001 0.000 0.318 127 E C -0.339 176.237 176.600 -0.039 0.000 1.309 127 E CA 0.316 56.739 56.400 0.037 0.000 1.419 127 E CB -0.003 29.720 29.700 0.038 0.000 1.150 127 E HN 0.033 nan 8.360 nan 0.000 0.492 128 K N 1.118 121.462 120.400 -0.093 0.000 2.559 128 K HA 0.411 4.732 4.320 0.001 0.000 0.249 128 K C -0.823 175.691 176.600 -0.143 0.000 0.958 128 K CA -0.573 55.571 56.287 -0.237 0.000 0.901 128 K CB 1.846 33.936 32.500 -0.683 0.000 1.124 128 K HN 0.119 nan 8.250 nan 0.000 0.437 129 A N 3.417 126.184 122.820 -0.089 0.000 2.276 129 A HA 0.496 4.817 4.320 0.001 0.000 0.316 129 A C 0.628 178.183 177.584 -0.048 0.000 1.229 129 A CA -0.407 51.603 52.037 -0.045 0.000 0.851 129 A CB 0.400 19.402 19.000 0.003 0.000 1.165 129 A HN 0.748 nan 8.150 nan 0.000 0.513 130 K N 1.701 122.075 120.400 -0.044 0.000 2.612 130 K HA 0.136 4.457 4.320 0.001 0.000 0.199 130 K C -0.403 176.217 176.600 0.034 0.000 1.520 130 K CA 0.179 56.455 56.287 -0.017 0.000 1.039 130 K CB 0.130 32.600 32.500 -0.050 0.000 1.286 130 K HN 0.794 nan 8.250 nan 0.000 0.622 131 E N 0.474 120.685 120.200 0.018 0.000 2.383 131 E HA 0.439 4.790 4.350 0.001 0.000 0.275 131 E C -1.655 175.036 176.600 0.153 0.000 0.918 131 E CA -1.038 55.414 56.400 0.088 0.000 0.764 131 E CB 1.537 31.195 29.700 -0.070 0.000 1.252 131 E HN -0.074 nan 8.360 nan 0.000 0.449 132 F N 3.225 123.173 119.950 -0.004 0.000 2.415 132 F HA 0.612 5.140 4.527 0.002 0.000 0.348 132 F C 0.048 175.855 175.800 0.012 0.000 1.119 132 F CA 0.333 58.328 58.000 -0.007 0.000 1.069 132 F CB 1.134 40.123 39.000 -0.018 0.000 1.124 132 F HN 0.940 nan 8.300 nan 0.000 0.472 133 M N 4.089 123.462 119.600 -0.379 0.000 4.045 133 M HA 0.025 4.506 4.480 0.001 0.000 0.157 133 M C 0.268 176.527 176.300 -0.068 0.000 1.532 133 M CA 0.386 55.471 55.300 -0.358 0.000 1.097 133 M CB -2.159 nan 32.600 nan 0.000 1.346 133 M HN 0.745 nan 8.290 nan 0.000 0.192 134 E N 2.826 123.021 120.200 -0.008 0.000 2.015 134 E HA 0.218 4.569 4.350 0.001 0.000 0.191 134 E C -1.265 175.476 176.600 0.235 0.000 0.991 134 E CA 2.714 59.196 56.400 0.136 0.000 0.802 134 E CB 0.063 29.829 29.700 0.110 0.000 0.759 134 E HN 0.811 nan 8.360 nan 0.000 0.447 135 P HA 0.226 nan 4.420 nan 0.000 0.296 135 P C -1.094 176.262 177.300 0.094 0.000 1.301 135 P CA -0.365 62.801 63.100 0.111 0.000 0.862 135 P CB 1.722 33.456 31.700 0.057 0.000 1.046 136 L N 1.706 122.992 121.223 0.106 0.000 2.331 136 L HA 0.724 5.065 4.340 0.001 0.000 0.275 136 L C 0.722 177.705 176.870 0.188 0.000 1.022 136 L CA 0.052 54.910 54.840 0.029 0.000 0.812 136 L CB 1.689 43.498 42.059 -0.416 0.000 1.257 136 L HN 0.437 nan 8.230 nan 0.000 0.435 137 T N 3.180 117.869 114.554 0.223 0.000 2.982 137 T HA 0.725 5.075 4.350 0.001 0.000 0.321 137 T C -1.915 172.863 174.700 0.130 0.000 1.229 137 T CA -0.441 61.776 62.100 0.195 0.000 1.044 137 T CB 0.827 69.748 68.868 0.088 0.000 1.184 137 T HN 0.596 nan 8.240 nan 0.000 0.477 138 L N 4.613 125.867 121.223 0.052 0.000 2.543 138 L HA 0.791 5.132 4.340 0.001 0.000 0.265 138 L C -1.680 175.127 176.870 -0.105 0.000 0.945 138 L CA -0.661 54.101 54.840 -0.130 0.000 0.869 138 L CB 1.743 43.516 42.059 -0.477 0.000 1.294 138 L HN 0.512 nan 8.230 nan 0.000 0.405 139 V N 4.327 124.144 119.914 -0.162 0.000 2.435 139 V HA 0.439 4.560 4.120 0.001 0.000 0.290 139 V C 0.270 176.243 176.094 -0.202 0.000 1.030 139 V CA -0.518 61.659 62.300 -0.206 0.000 0.881 139 V CB 1.547 33.142 31.823 -0.380 0.000 0.983 139 V HN 0.754 nan 8.190 nan 0.000 0.445 140 K N 2.181 122.501 120.400 -0.135 0.000 2.537 140 K HA 0.237 4.558 4.320 0.001 0.000 0.206 140 K C 0.415 176.994 176.600 -0.035 0.000 1.041 140 K CA -0.344 55.899 56.287 -0.073 0.000 1.090 140 K CB 0.092 32.566 32.500 -0.044 0.000 0.833 140 K HN 1.015 nan 8.250 nan 0.000 0.493 141 H N -0.277 118.698 119.070 -0.158 0.000 3.173 141 H HA 0.088 4.644 4.556 0.001 0.000 0.311 141 H C 0.337 175.582 175.328 -0.138 0.000 0.972 141 H CA -0.831 55.122 56.048 -0.157 0.000 1.384 141 H CB 0.143 29.847 29.762 -0.096 0.000 1.349 141 H HN -0.088 nan 8.280 nan 0.000 0.582 142 V N 1.409 121.284 119.914 -0.064 0.000 3.093 142 V HA 0.737 4.858 4.120 0.001 0.000 0.320 142 V C 0.003 176.029 176.094 -0.113 0.000 1.093 142 V CA -0.513 61.725 62.300 -0.102 0.000 1.016 142 V CB 2.038 33.802 31.823 -0.097 0.000 1.096 142 V HN 0.975 nan 8.190 nan 0.000 0.452 151 V N -0.722 119.175 119.914 -0.028 0.000 2.970 151 V HA 0.307 4.427 4.120 0.001 0.000 0.277 151 V C 0.768 176.906 176.094 0.074 0.000 1.486 151 V CA 0.344 62.648 62.300 0.008 0.000 1.480 151 V CB -1.140 30.669 31.823 -0.024 0.000 0.866 151 V HN 2.095 nan 8.190 nan 0.000 0.512 152 V N 1.035 120.958 119.914 0.016 0.000 3.126 152 V HA 1.027 5.148 4.120 0.001 0.000 0.314 152 V C -0.532 175.530 176.094 -0.054 0.000 1.138 152 V CA -0.831 61.439 62.300 -0.050 0.000 1.034 152 V CB 2.261 33.997 31.823 -0.146 0.000 1.075 152 V HN 1.027 nan 8.190 nan 0.000 0.442 153 E N 1.095 121.226 120.200 -0.115 0.000 2.829 153 E HA 0.457 4.808 4.350 0.001 0.000 0.350 153 E C -0.789 175.747 176.600 -0.107 0.000 1.119 153 E CA -0.129 56.216 56.400 -0.091 0.000 0.764 153 E CB 1.092 30.742 29.700 -0.083 0.000 1.576 153 E HN 1.185 nan 8.360 nan 0.000 0.379 154 C N -0.693 118.543 119.300 -0.106 0.000 2.454 154 C HA 0.808 5.269 4.460 0.001 0.000 0.336 154 C C 0.800 175.792 174.990 0.004 0.000 1.189 154 C CA -0.600 58.375 59.018 -0.071 0.000 1.877 154 C CB 1.007 28.652 27.740 -0.159 0.000 2.348 154 C HN 0.537 nan 8.230 nan 0.000 0.508 155 T N 1.678 116.266 114.554 0.057 0.000 2.903 155 T HA 0.180 4.531 4.350 0.001 0.000 0.314 155 T C 0.175 174.912 174.700 0.062 0.000 1.078 155 T CA 0.070 62.196 62.100 0.044 0.000 1.114 155 T CB 0.197 69.084 68.868 0.032 0.000 0.987 155 T HN 0.828 nan 8.240 nan 0.000 0.548 156 R N 2.384 122.904 120.500 0.034 0.000 2.215 156 R HA 0.360 4.700 4.340 0.001 0.000 0.337 156 R C -0.283 176.051 176.300 0.057 0.000 1.010 156 R CA -0.483 55.650 56.100 0.054 0.000 0.871 156 R CB -0.029 30.291 30.300 0.033 0.000 1.134 156 R HN 0.594 nan 8.270 nan 0.000 0.477 157 I N 4.493 125.134 120.570 0.118 0.000 2.575 157 I HA 0.053 4.224 4.170 0.001 0.000 0.285 157 I C 0.732 176.928 176.117 0.132 0.000 1.085 157 I CA 0.173 61.565 61.300 0.152 0.000 1.403 157 I CB 1.160 39.328 38.000 0.280 0.000 1.409 157 I HN 0.539 nan 8.210 nan 0.000 0.557 158 K N 6.536 127.015 120.400 0.131 0.000 2.861 158 K HA 0.136 4.457 4.320 0.001 0.000 0.210 158 K C -0.600 175.991 176.600 -0.016 0.000 1.112 158 K CA -0.284 56.027 56.287 0.040 0.000 1.076 158 K CB 0.325 32.953 32.500 0.212 0.000 0.853 158 K HN 0.582 nan 8.250 nan 0.000 0.463 159 W N 2.116 123.385 121.300 -0.051 0.000 2.838 159 W HA 0.160 4.821 4.660 0.001 0.000 0.412 159 W C -0.282 176.190 176.519 -0.077 0.000 1.236 159 W CA -0.668 56.615 57.345 -0.104 0.000 1.501 159 W CB -0.685 28.645 29.460 -0.218 0.000 1.617 159 W HN -0.112 nan 8.180 nan 0.000 0.496 160 K N 3.236 123.573 120.400 -0.106 0.000 2.164 160 K HA 0.460 4.780 4.320 0.001 0.000 0.258 160 K C 0.907 177.466 176.600 -0.068 0.000 0.951 160 K CA 1.005 57.183 56.287 -0.182 0.000 0.844 160 K CB 1.406 33.804 32.500 -0.170 0.000 1.099 160 K HN 0.650 nan 8.250 nan 0.000 0.435 161 E N 1.827 121.984 120.200 -0.071 0.000 4.079 161 E HA -0.207 4.143 4.350 0.001 0.000 0.188 161 E C 0.931 177.558 176.600 0.044 0.000 1.200 161 E CA 1.472 57.861 56.400 -0.019 0.000 2.371 161 E CB -2.461 nan 29.700 nan 0.000 1.792 161 E HN 1.153 nan 8.360 nan 0.000 0.412 162 G N 2.369 111.203 108.800 0.058 0.000 3.003 162 G HA2 0.548 4.509 3.960 0.001 0.000 0.266 162 G HA3 0.548 4.509 3.960 0.001 0.000 0.266 162 G C 0.824 175.830 174.900 0.176 0.000 0.755 162 G CA 1.528 46.673 45.100 0.075 0.000 2.061 162 G HN 1.544 nan 8.290 nan 0.000 0.599 163 K N -0.859 119.691 120.400 0.250 0.000 2.171 163 K HA 0.343 4.664 4.320 0.001 0.000 0.248 163 K C 1.196 177.843 176.600 0.078 0.000 1.080 163 K CA 1.725 58.315 56.287 0.505 0.000 0.758 163 K CB -0.547 32.177 32.500 0.374 0.000 1.052 163 K HN 1.466 nan 8.250 nan 0.000 0.537 164 N N -3.437 115.064 118.700 -0.332 0.000 2.531 164 N HA 0.195 4.935 4.740 0.001 0.000 0.302 164 N C -0.314 174.837 175.510 -0.598 0.000 0.681 164 N CA 1.537 54.157 53.050 -0.716 0.000 0.948 164 N CB -0.387 37.327 38.487 -1.289 0.000 2.233 164 N HN 0.858 nan 8.380 nan 0.000 1.422 165 P HA 0.699 nan 4.420 nan 0.000 0.249 165 P C 0.210 177.598 177.300 0.147 0.000 1.229 165 P CA 2.059 65.047 63.100 -0.188 0.000 0.788 165 P CB -0.955 30.766 31.700 0.035 0.000 1.072 166 I N -1.366 119.336 120.570 0.220 0.000 2.460 166 I HA 0.860 5.031 4.170 0.001 0.000 0.277 166 I C 0.098 176.288 176.117 0.121 0.000 1.057 166 I CA -1.006 60.430 61.300 0.227 0.000 1.179 166 I CB 0.021 38.204 38.000 0.304 0.000 1.329 166 I HN 0.464 nan 8.210 nan 0.000 0.478 184 S N 1.560 117.210 115.700 -0.083 0.000 2.835 184 S HA 0.373 4.844 4.470 0.001 0.000 0.248 184 S C 0.456 174.867 174.600 -0.315 0.000 1.070 184 S CA 0.291 58.321 58.200 -0.284 0.000 1.090 184 S CB -0.097 63.043 63.200 -0.099 0.000 0.978 184 S HN 0.898 nan 8.310 nan 0.000 0.510 185 I N -0.164 119.937 120.570 -0.783 0.000 5.365 185 I HA -0.454 3.716 4.170 0.001 0.000 0.130 185 I C 0.891 177.078 176.117 0.118 0.000 1.216 185 I CA 1.911 62.945 61.300 -0.443 0.000 2.546 185 I CB -0.622 37.051 38.000 -0.545 0.000 2.091 185 I HN 0.489 nan 8.210 nan 0.000 0.329 186 F N -1.174 118.880 119.950 0.173 0.000 2.779 186 F HA -0.360 4.167 4.527 0.001 0.000 0.474 186 F C 1.666 177.632 175.800 0.276 0.000 0.552 186 F CA 2.122 60.289 58.000 0.278 0.000 0.797 186 F CB -1.320 37.653 39.000 -0.046 0.000 1.558 186 F HN 0.598 nan 8.300 nan 0.000 0.265 187 E N -1.807 118.642 120.200 0.414 0.000 2.516 187 E HA -0.184 4.166 4.350 0.001 0.000 0.199 187 E C 1.568 178.361 176.600 0.322 0.000 1.069 187 E CA 0.746 57.358 56.400 0.352 0.000 0.876 187 E CB -0.267 29.660 29.700 0.379 0.000 0.843 187 E HN 0.714 nan 8.360 nan 0.000 0.530 188 W N -0.792 120.575 121.300 0.112 0.000 2.812 188 W HA 0.110 4.771 4.660 0.001 0.000 0.263 188 W C 0.849 177.221 176.519 -0.244 0.000 1.284 188 W CA 0.288 57.577 57.345 -0.094 0.000 1.430 188 W CB 0.162 29.491 29.460 -0.218 0.000 1.088 188 W HN -0.065 nan 8.180 nan 0.000 0.623 189 F N 0.016 119.992 119.950 0.043 0.000 2.698 189 F HA 0.167 4.695 4.527 0.001 0.000 0.295 189 F C 1.682 177.468 175.800 -0.024 0.000 1.124 189 F CA 1.144 59.100 58.000 -0.074 0.000 1.426 189 F CB -0.568 38.488 39.000 0.093 0.000 1.120 189 F HN -0.301 nan 8.300 nan 0.000 0.583 190 T N -4.144 110.531 114.554 0.201 0.000 2.870 190 T HA 0.472 4.823 4.350 0.001 0.000 0.277 190 T C 0.652 175.394 174.700 0.071 0.000 1.000 190 T CA 0.145 62.342 62.100 0.161 0.000 0.982 190 T CB 1.340 70.356 68.868 0.247 0.000 1.249 190 T HN 0.064 nan 8.240 nan 0.000 0.589 191 T N 0.071 114.665 114.554 0.067 0.000 1.204 191 T HA -0.168 4.183 4.350 0.001 0.000 0.678 191 T C -0.936 173.756 174.700 -0.013 0.000 0.943 191 T CA 1.465 63.586 62.100 0.035 0.000 3.380 191 T CB -1.394 67.510 68.868 0.061 0.000 1.968 191 T HN 0.961 nan 8.240 nan 0.000 0.429 192 D N 1.197 121.589 120.400 -0.014 0.000 2.717 192 D HA 0.361 5.001 4.640 0.001 0.000 0.223 192 D C -1.116 175.171 176.300 -0.022 0.000 1.240 192 D CA -0.174 53.799 54.000 -0.045 0.000 0.801 192 D CB 1.484 42.254 40.800 -0.051 0.000 1.556 192 D HN 0.845 nan 8.370 nan 0.000 0.462 193 E N 0.918 121.100 120.200 -0.029 0.000 4.247 193 E HA -0.204 4.147 4.350 0.001 0.000 0.264 193 E C -0.827 175.778 176.600 0.008 0.000 1.893 193 E CA 0.496 56.893 56.400 -0.006 0.000 1.098 193 E CB -0.422 29.272 29.700 -0.010 0.000 0.901 193 E HN 0.305 nan 8.360 nan 0.000 0.336 194 L N 2.140 123.374 121.223 0.019 0.000 2.330 194 L HA 0.328 4.669 4.340 0.001 0.000 0.271 194 L C 0.647 177.508 176.870 -0.015 0.000 1.013 194 L CA -0.738 54.109 54.840 0.011 0.000 0.816 194 L CB 1.529 43.605 42.059 0.029 0.000 1.287 194 L HN 0.457 nan 8.230 nan 0.000 0.435 195 Q N 1.640 121.426 119.800 -0.024 0.000 2.307 195 Q HA 0.248 4.589 4.340 0.001 0.000 0.261 195 Q C 0.596 176.550 176.000 -0.078 0.000 1.051 195 Q CA 1.192 56.972 55.803 -0.038 0.000 0.911 195 Q CB 0.465 29.187 28.738 -0.027 0.000 1.227 195 Q HN 0.840 nan 8.270 nan 0.000 0.418 196 D N 1.385 121.733 120.400 -0.087 0.000 4.508 196 D HA -0.372 4.269 4.640 0.001 0.000 0.178 196 D C 0.564 176.722 176.300 -0.237 0.000 0.644 196 D CA 1.966 55.883 54.000 -0.138 0.000 1.244 196 D CB -1.761 nan 40.800 nan 0.000 0.727 196 D HN 0.900 nan 8.370 nan 0.000 0.495 197 K N 1.659 121.843 120.400 -0.360 0.000 2.010 197 K HA 0.490 4.811 4.320 0.001 0.000 0.237 197 K C -0.369 175.905 176.600 -0.544 0.000 1.338 197 K CA 2.446 58.309 56.287 -0.707 0.000 1.419 197 K CB -1.716 30.433 32.500 -0.585 0.000 0.779 197 K HN 2.002 nan 8.250 nan 0.000 0.455 198 P HA 0.464 nan 4.420 nan 0.000 0.293 198 P C -1.129 176.113 177.300 -0.098 0.000 0.735 198 P CA 0.462 63.481 63.100 -0.135 0.000 0.913 198 P CB 0.649 32.360 31.700 0.019 0.000 1.181 199 D N -2.818 117.584 120.400 0.004 0.000 3.006 199 D HA -0.187 4.454 4.640 0.001 0.000 0.205 199 D C 1.519 177.696 176.300 -0.204 0.000 1.075 199 D CA 1.149 55.125 54.000 -0.040 0.000 1.000 199 D CB -2.104 38.673 40.800 -0.039 0.000 1.097 199 D HN 0.183 nan 8.370 nan 0.000 0.426 200 V N 0.474 120.137 119.914 -0.418 0.000 2.317 200 V HA -0.275 3.846 4.120 0.001 0.000 0.251 200 V C 2.739 178.291 176.094 -0.903 0.000 1.065 200 V CA 2.738 64.612 62.300 -0.711 0.000 1.049 200 V CB -0.663 30.514 31.823 -1.077 0.000 0.651 200 V HN 0.459 nan 8.190 nan 0.000 0.450 201 G N -0.900 107.284 108.800 -1.025 0.000 2.404 201 G HA2 -0.260 3.701 3.960 0.001 0.000 0.215 201 G HA3 -0.260 3.701 3.960 0.001 0.000 0.215 201 G C 1.512 176.263 174.900 -0.250 0.000 1.174 201 G CA 0.909 45.724 45.100 -0.476 0.000 0.780 201 G HN 0.494 nan 8.290 nan 0.000 0.537 202 E N 0.204 120.325 120.200 -0.131 0.000 2.072 202 E HA 0.047 4.398 4.350 0.001 0.000 0.191 202 E C 2.647 179.128 176.600 -0.199 0.000 0.985 202 E CA 0.373 56.700 56.400 -0.122 0.000 0.801 202 E CB -0.332 29.362 29.700 -0.010 0.000 0.750 202 E HN 0.428 nan 8.360 nan 0.000 0.452 203 L N 0.016 121.106 121.223 -0.223 0.000 2.012 203 L HA -0.198 4.143 4.340 0.001 0.000 0.210 203 L C 2.403 179.062 176.870 -0.352 0.000 1.073 203 L CA 1.217 55.888 54.840 -0.283 0.000 0.748 203 L CB -0.481 41.398 42.059 -0.301 0.000 0.891 203 L HN 0.204 nan 8.230 nan 0.000 0.431 204 I N -0.679 119.671 120.570 -0.368 0.000 2.208 204 I HA -0.339 3.832 4.170 0.001 0.000 0.245 204 I C 2.844 178.801 176.117 -0.267 0.000 1.097 204 I CA 1.394 62.496 61.300 -0.330 0.000 1.363 204 I CB -0.307 37.461 38.000 -0.387 0.000 1.051 204 I HN 0.286 nan 8.210 nan 0.000 0.413 205 R N 0.889 121.185 120.500 -0.341 0.000 2.048 205 R HA -0.032 4.309 4.340 0.001 0.000 0.224 205 R C 2.560 178.752 176.300 -0.180 0.000 1.163 205 R CA 0.610 56.498 56.100 -0.353 0.000 0.956 205 R CB -0.092 29.852 30.300 -0.594 0.000 0.849 205 R HN 0.122 nan 8.270 nan 0.000 0.435 206 R N 0.478 120.870 120.500 -0.180 0.000 2.171 206 R HA -0.233 4.107 4.340 0.001 0.000 0.232 206 R C 2.254 178.551 176.300 -0.004 0.000 1.116 206 R CA 2.545 58.599 56.100 -0.077 0.000 0.901 206 R CB -0.480 29.786 30.300 -0.056 0.000 0.850 206 R HN 0.392 nan 8.270 nan 0.000 0.431 207 E N 0.172 120.367 120.200 -0.008 0.000 2.057 207 E HA 0.108 4.459 4.350 0.001 0.000 0.191 207 E C 1.090 177.786 176.600 0.161 0.000 0.959 207 E CA 0.220 56.679 56.400 0.099 0.000 0.828 207 E CB -0.012 29.787 29.700 0.165 0.000 0.800 207 E HN 0.161 nan 8.360 nan 0.000 0.460 208 I N 0.536 121.082 120.570 -0.041 0.000 3.437 208 I HA -0.154 4.017 4.170 0.001 0.000 0.274 208 I C 0.253 176.514 176.117 0.240 0.000 1.215 208 I CA -0.230 61.085 61.300 0.025 0.000 1.215 208 I CB 0.104 37.967 38.000 -0.229 0.000 1.441 208 I HN 0.351 nan 8.210 nan 0.000 0.677 209 W N 2.934 124.283 121.300 0.083 0.000 4.140 209 W HA -0.299 4.361 4.660 0.001 0.000 0.438 209 W C 0.279 176.834 176.519 0.059 0.000 1.796 209 W CA 1.647 59.036 57.345 0.074 0.000 0.662 209 W CB -1.346 28.085 29.460 -0.049 0.000 2.887 209 W HN 1.025 nan 8.180 nan 0.000 0.780 210 H N -0.518 118.623 119.070 0.119 0.000 1.803 210 H HA -0.133 4.424 4.556 0.001 0.000 0.115 210 H C 0.892 176.277 175.328 0.095 0.000 0.638 210 H CA 0.366 56.484 56.048 0.116 0.000 0.412 210 H CB -1.108 nan 29.762 nan 0.000 0.313 210 H HN 0.272 nan 8.280 nan 0.000 0.208 211 N N 0.709 119.501 118.700 0.154 0.000 2.377 211 N HA 0.317 5.057 4.740 0.001 0.000 0.259 211 N C -0.709 174.935 175.510 0.223 0.000 1.332 211 N CA 0.147 53.282 53.050 0.141 0.000 0.877 211 N CB 1.295 39.854 38.487 0.121 0.000 1.299 211 N HN 0.695 nan 8.380 nan 0.000 0.501 212 P HA -0.163 nan 4.420 nan 0.000 0.222 212 P C 1.803 179.276 177.300 0.288 0.000 1.157 212 P CA 1.211 64.463 63.100 0.253 0.000 0.905 212 P CB -0.007 31.783 31.700 0.151 0.000 0.792 213 L N -1.504 119.842 121.223 0.204 0.000 2.109 213 L HA -0.089 4.252 4.340 0.001 0.000 0.207 213 L C 3.042 180.017 176.870 0.175 0.000 1.086 213 L CA 1.822 56.789 54.840 0.211 0.000 0.760 213 L CB -0.589 41.526 42.059 0.093 0.000 0.910 213 L HN 0.190 nan 8.230 nan 0.000 0.437 214 S N -0.452 115.294 115.700 0.077 0.000 2.372 214 S HA -0.273 4.197 4.470 0.001 0.000 0.227 214 S C 1.923 176.476 174.600 -0.078 0.000 1.044 214 S CA 1.741 59.905 58.200 -0.061 0.000 1.050 214 S CB -0.321 62.753 63.200 -0.211 0.000 0.901 214 S HN 0.431 nan 8.310 nan 0.000 0.447 215 Y N -0.590 119.751 120.300 0.070 0.000 2.395 215 Y HA 0.065 4.615 4.550 0.001 0.000 0.293 215 Y C 2.126 178.032 175.900 0.010 0.000 1.123 215 Y CA 0.892 59.019 58.100 0.044 0.000 1.227 215 Y CB -0.695 37.797 38.460 0.053 0.000 1.012 215 Y HN 0.412 nan 8.280 nan 0.000 0.552 216 Y N 1.233 121.561 120.300 0.046 0.000 2.384 216 Y HA -0.100 4.451 4.550 0.001 0.000 0.289 216 Y C 0.534 176.434 175.900 -0.001 0.000 1.152 216 Y CA 0.449 58.519 58.100 -0.051 0.000 1.258 216 Y CB -0.270 38.227 38.460 0.063 0.000 0.979 216 Y HN 0.002 nan 8.280 nan 0.000 0.549 217 L N 0.000 121.215 121.223 -0.014 0.000 2.949 217 L HA 0.000 4.341 4.340 0.001 0.000 0.249 217 L CA 0.000 54.793 54.840 -0.078 0.000 0.813 217 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502