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_C DATA FIRST_RESID 29 DATA SEQUENCE FMQDFEDIQK DIEQLDIKCA HEQMNIQKQY DEKKKPLFEK RDEIIQKIPG DATA SEQUENCE FWANTLRKHP ALSDIVPEDI DILNHLVKLD LKDNMDXNGS YKITFIFGEK DATA SEQUENCE AKEFMEPLTL VKHVTXXXXQ EKVVECTRIK WKEGKNPIAX XXXXXXXXXX DATA SEQUENCE XXXXXXIFEW 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 0.000 175.871 175.800 0.118 0.000 0.967 29 F CA 0.000 58.048 58.000 0.080 0.000 1.383 29 F CB 0.000 39.034 39.000 0.057 0.000 1.145 30 M N 0.687 120.333 119.600 0.076 0.000 2.192 30 M HA -0.174 4.290 4.480 -0.027 0.000 0.259 30 M C 2.011 178.370 176.300 0.099 0.000 1.071 30 M CA 2.319 57.654 55.300 0.060 0.000 1.082 30 M CB -0.694 31.907 32.600 0.002 0.000 1.373 30 M HN 0.932 nan 8.290 nan 0.000 0.408 31 Q N 1.190 121.036 119.800 0.077 0.000 1.990 31 Q HA -0.136 4.187 4.340 -0.027 0.000 0.200 31 Q C 1.531 177.586 176.000 0.092 0.000 0.980 31 Q CA 1.861 57.706 55.803 0.069 0.000 0.832 31 Q CB -0.443 28.322 28.738 0.045 0.000 0.897 31 Q HN 0.383 nan 8.270 nan 0.000 0.427 32 D N -0.577 119.875 120.400 0.087 0.000 2.172 32 D HA -0.187 4.437 4.640 -0.027 0.000 0.196 32 D C 1.629 177.982 176.300 0.088 0.000 0.999 32 D CA 1.008 55.048 54.000 0.067 0.000 0.856 32 D CB -0.328 40.503 40.800 0.052 0.000 0.934 32 D HN 0.241 nan 8.370 nan 0.000 0.453 33 F N 1.548 121.500 119.950 0.003 0.000 2.084 33 F HA -0.103 4.408 4.527 -0.027 0.000 0.296 33 F C 2.244 178.047 175.800 0.004 0.000 1.111 33 F CA 1.309 59.311 58.000 0.004 0.000 1.224 33 F CB -0.146 38.857 39.000 0.004 0.000 0.991 33 F HN -0.063 nan 8.300 nan 0.000 0.471 34 E N -0.466 119.912 120.200 0.296 0.000 2.265 34 E HA -0.208 4.126 4.350 -0.027 0.000 0.196 34 E C 1.516 178.178 176.600 0.104 0.000 0.996 34 E CA 1.141 57.650 56.400 0.180 0.000 0.832 34 E CB -0.219 29.545 29.700 0.107 0.000 0.756 34 E HN 0.427 nan 8.360 nan 0.000 0.491 35 D N 0.358 120.802 120.400 0.074 0.000 2.224 35 D HA -0.079 4.545 4.640 -0.027 0.000 0.205 35 D C 1.776 178.083 176.300 0.012 0.000 0.965 35 D CA 0.544 54.564 54.000 0.034 0.000 0.852 35 D CB 0.143 40.955 40.800 0.021 0.000 0.947 35 D HN 0.128 nan 8.370 nan 0.000 0.494 36 I N 0.979 121.545 120.570 -0.008 0.000 2.141 36 I HA -0.162 3.991 4.170 -0.027 0.000 0.236 36 I C 2.236 178.345 176.117 -0.014 0.000 1.071 36 I CA 0.906 62.171 61.300 -0.059 0.000 1.345 36 I CB -1.069 36.812 38.000 -0.199 0.000 1.066 36 I HN -0.021 nan 8.210 nan 0.000 0.406 37 Q N 0.813 120.638 119.800 0.042 0.000 2.217 37 Q HA -0.237 4.087 4.340 -0.027 0.000 0.209 37 Q C 2.092 178.121 176.000 0.049 0.000 0.988 37 Q CA 1.321 57.169 55.803 0.076 0.000 0.878 37 Q CB -0.527 28.299 28.738 0.147 0.000 0.909 37 Q HN 0.342 nan 8.270 nan 0.000 0.424 38 K N 0.885 121.310 120.400 0.042 0.000 2.001 38 K HA -0.109 4.195 4.320 -0.027 0.000 0.208 38 K C 1.495 178.105 176.600 0.018 0.000 1.048 38 K CA 1.221 57.525 56.287 0.029 0.000 0.932 38 K CB -0.141 32.375 32.500 0.027 0.000 0.715 38 K HN 0.182 nan 8.250 nan 0.000 0.437 39 D N 0.427 120.833 120.400 0.010 0.000 2.149 39 D HA -0.069 4.554 4.640 -0.027 0.000 0.201 39 D C 2.111 178.413 176.300 0.004 0.000 0.972 39 D CA 0.718 54.720 54.000 0.003 0.000 0.835 39 D CB -0.058 40.738 40.800 -0.006 0.000 0.966 39 D HN 0.206 nan 8.370 nan 0.000 0.476 40 I N 1.094 121.666 120.570 0.003 0.000 2.179 40 I HA -0.219 3.934 4.170 -0.027 0.000 0.242 40 I C 2.332 178.459 176.117 0.016 0.000 1.088 40 I CA 1.107 62.410 61.300 0.005 0.000 1.357 40 I CB -0.192 37.811 38.000 0.004 0.000 1.051 40 I HN -0.060 nan 8.210 nan 0.000 0.409 41 E N 0.095 120.308 120.200 0.022 0.000 2.204 41 E HA -0.283 4.051 4.350 -0.027 0.000 0.195 41 E C 2.054 178.666 176.600 0.021 0.000 0.990 41 E CA 0.876 57.290 56.400 0.024 0.000 0.821 41 E CB 0.089 29.805 29.700 0.028 0.000 0.750 41 E HN 0.318 nan 8.360 nan 0.000 0.477 42 Q N 0.397 120.207 119.800 0.017 0.000 1.993 42 Q HA -0.162 4.162 4.340 -0.027 0.000 0.202 42 Q C 2.031 178.042 176.000 0.018 0.000 0.984 42 Q CA 1.475 57.287 55.803 0.014 0.000 0.837 42 Q CB -0.152 28.592 28.738 0.010 0.000 0.902 42 Q HN 0.301 nan 8.270 nan 0.000 0.423 43 L N -1.151 120.082 121.223 0.017 0.000 2.552 43 L HA 0.149 4.473 4.340 -0.027 0.000 0.227 43 L C 1.423 178.309 176.870 0.026 0.000 1.146 43 L CA 1.596 56.449 54.840 0.021 0.000 0.858 43 L CB -0.718 41.350 42.059 0.015 0.000 0.969 43 L HN 0.150 nan 8.230 nan 0.000 0.451 44 D N -0.189 120.226 120.400 0.025 0.000 2.333 44 D HA 0.001 4.625 4.640 -0.027 0.000 0.208 44 D C 1.984 178.306 176.300 0.037 0.000 0.984 44 D CA 0.451 54.468 54.000 0.029 0.000 0.873 44 D CB 0.478 41.294 40.800 0.026 0.000 0.935 44 D HN 0.507 nan 8.370 nan 0.000 0.521 45 I N 0.523 121.115 120.570 0.036 0.000 2.339 45 I HA -0.153 4.001 4.170 -0.027 0.000 0.245 45 I C 2.331 178.488 176.117 0.068 0.000 1.096 45 I CA 0.396 61.721 61.300 0.042 0.000 1.408 45 I CB 0.133 38.147 38.000 0.024 0.000 1.092 45 I HN -0.183 nan 8.210 nan 0.000 0.423 46 K N 0.079 120.517 120.400 0.063 0.000 2.103 46 K HA -0.244 4.060 4.320 -0.027 0.000 0.207 46 K C 2.179 178.841 176.600 0.103 0.000 1.048 46 K CA 1.366 57.711 56.287 0.097 0.000 0.930 46 K CB -1.047 31.494 32.500 0.068 0.000 0.716 46 K HN 0.430 nan 8.250 nan 0.000 0.444 47 C N 1.060 120.400 119.300 0.067 0.000 2.436 47 C HA -0.060 4.384 4.460 -0.027 0.000 0.277 47 C C 2.854 177.877 174.990 0.055 0.000 1.241 47 C CA 1.272 60.321 59.018 0.051 0.000 1.721 47 C CB -0.948 26.814 27.740 0.037 0.000 2.043 47 C HN 0.541 nan 8.230 nan 0.000 0.472 48 A N -0.856 122.005 122.820 0.068 0.000 1.940 48 A HA -0.237 4.067 4.320 -0.027 0.000 0.219 48 A C 1.964 179.601 177.584 0.089 0.000 1.176 48 A CA 2.268 54.347 52.037 0.069 0.000 0.631 48 A CB -1.182 17.860 19.000 0.070 0.000 0.814 48 A HN 0.885 nan 8.150 nan 0.000 0.446 49 H N -0.158 118.925 119.070 0.021 0.000 2.495 49 H HA 0.035 4.575 4.556 -0.027 0.000 0.287 49 H C 1.762 177.104 175.328 0.022 0.000 1.033 49 H CA 1.694 57.755 56.048 0.021 0.000 1.307 49 H CB 0.037 29.809 29.762 0.017 0.000 1.401 49 H HN 0.622 nan 8.280 nan 0.000 0.555 50 E N -0.281 119.851 120.200 -0.114 0.000 2.190 50 E HA -0.081 4.252 4.350 -0.027 0.000 0.191 50 E C 1.903 178.445 176.600 -0.097 0.000 0.978 50 E CA 0.445 56.754 56.400 -0.152 0.000 0.839 50 E CB 0.149 29.822 29.700 -0.045 0.000 0.787 50 E HN 0.634 nan 8.360 nan 0.000 0.473 51 Q N 0.026 119.803 119.800 -0.038 0.000 2.297 51 Q HA -0.075 4.248 4.340 -0.027 0.000 0.204 51 Q C 1.936 177.933 176.000 -0.005 0.000 0.962 51 Q CA 0.720 56.521 55.803 -0.004 0.000 0.879 51 Q CB 0.047 28.796 28.738 0.017 0.000 0.947 51 Q HN 0.127 nan 8.270 nan 0.000 0.462 52 M N 0.954 120.535 119.600 -0.031 0.000 2.098 52 M HA -0.120 4.343 4.480 -0.027 0.000 0.262 52 M C 1.252 177.529 176.300 -0.038 0.000 1.072 52 M CA 1.708 57.001 55.300 -0.012 0.000 1.133 52 M CB -0.378 32.231 32.600 0.014 0.000 1.344 52 M HN 0.120 nan 8.290 nan 0.000 0.414 53 N N -0.402 118.224 118.700 -0.124 0.000 2.192 53 N HA -0.173 4.551 4.740 -0.027 0.000 0.188 53 N C 1.712 177.190 175.510 -0.052 0.000 1.013 53 N CA 1.456 54.441 53.050 -0.107 0.000 0.863 53 N CB -0.171 38.209 38.487 -0.179 0.000 0.990 53 N HN 0.386 nan 8.380 nan 0.000 0.430 54 I N 0.338 120.895 120.570 -0.022 0.000 2.277 54 I HA -0.212 3.942 4.170 -0.027 0.000 0.243 54 I C 2.538 178.719 176.117 0.107 0.000 1.094 54 I CA 0.709 62.031 61.300 0.038 0.000 1.393 54 I CB -0.118 37.937 38.000 0.093 0.000 1.078 54 I HN 0.102 nan 8.210 nan 0.000 0.417 55 Q N 1.727 121.584 119.800 0.095 0.000 2.112 55 Q HA -0.240 4.084 4.340 -0.027 0.000 0.206 55 Q C 1.978 178.042 176.000 0.108 0.000 0.987 55 Q CA 1.902 57.775 55.803 0.117 0.000 0.858 55 Q CB -0.107 28.677 28.738 0.077 0.000 0.905 55 Q HN 0.356 nan 8.270 nan 0.000 0.420 56 K N -0.308 120.127 120.400 0.058 0.000 2.025 56 K HA -0.187 4.116 4.320 -0.027 0.000 0.207 56 K C 2.191 178.802 176.600 0.018 0.000 1.049 56 K CA 1.328 57.640 56.287 0.042 0.000 0.933 56 K CB -0.234 32.277 32.500 0.019 0.000 0.714 56 K HN 0.372 nan 8.250 nan 0.000 0.438 57 Q N 0.278 120.057 119.800 -0.034 0.000 2.014 57 Q HA -0.232 4.092 4.340 -0.027 0.000 0.207 57 Q C 1.786 177.687 176.000 -0.165 0.000 0.993 57 Q CA 1.883 57.601 55.803 -0.143 0.000 0.850 57 Q CB -0.139 28.450 28.738 -0.248 0.000 0.916 57 Q HN 0.340 nan 8.270 nan 0.000 0.417 58 Y N 0.638 120.945 120.300 0.012 0.000 2.439 58 Y HA -0.103 4.430 4.550 -0.027 0.000 0.292 58 Y C 1.868 177.787 175.900 0.032 0.000 1.130 58 Y CA 0.933 59.041 58.100 0.014 0.000 1.254 58 Y CB 0.091 38.556 38.460 0.009 0.000 1.000 58 Y HN 0.239 nan 8.280 nan 0.000 0.554 59 D N -0.057 120.454 120.400 0.186 0.000 2.219 59 D HA -0.164 4.460 4.640 -0.027 0.000 0.205 59 D C 1.919 178.312 176.300 0.155 0.000 0.970 59 D CA 1.036 55.143 54.000 0.178 0.000 0.851 59 D CB 0.063 40.953 40.800 0.150 0.000 0.943 59 D HN 0.504 nan 8.370 nan 0.000 0.488 60 E N 0.708 120.967 120.200 0.099 0.000 2.060 60 E HA -0.037 4.297 4.350 -0.027 0.000 0.189 60 E C 1.356 177.989 176.600 0.054 0.000 0.974 60 E CA 0.389 56.831 56.400 0.069 0.000 0.808 60 E CB 0.243 29.960 29.700 0.027 0.000 0.768 60 E HN 0.020 nan 8.360 nan 0.000 0.453 61 K N 0.299 120.724 120.400 0.041 0.000 2.633 61 K HA -0.106 4.198 4.320 -0.027 0.000 0.193 61 K C 1.471 178.086 176.600 0.026 0.000 1.033 61 K CA 0.592 56.903 56.287 0.039 0.000 0.980 61 K CB 0.143 32.684 32.500 0.070 0.000 0.800 61 K HN 0.020 nan 8.250 nan 0.000 0.493 62 K N -0.041 120.364 120.400 0.008 0.000 2.367 62 K HA 0.029 4.333 4.320 -0.027 0.000 0.198 62 K C 1.674 178.171 176.600 -0.172 0.000 1.132 62 K CA -0.067 56.124 56.287 -0.159 0.000 0.941 62 K CB 0.314 32.720 32.500 -0.156 0.000 1.052 62 K HN -0.065 nan 8.250 nan 0.000 0.507 63 K N 1.781 122.228 120.400 0.079 0.000 2.066 63 K HA -0.193 4.110 4.320 -0.027 0.000 0.221 63 K C -1.021 175.669 176.600 0.150 0.000 1.056 63 K CA 2.247 58.661 56.287 0.212 0.000 0.950 63 K CB -0.784 31.809 32.500 0.156 0.000 0.726 63 K HN 0.062 nan 8.250 nan 0.000 0.456 64 P HA -0.152 nan 4.420 nan 0.000 0.217 64 P C 1.768 179.066 177.300 -0.003 0.000 1.151 64 P CA 1.249 64.370 63.100 0.036 0.000 0.828 64 P CB -0.100 31.607 31.700 0.012 0.000 0.788 65 L N -1.484 119.680 121.223 -0.099 0.000 2.081 65 L HA -0.126 4.198 4.340 -0.027 0.000 0.212 65 L C 1.569 178.346 176.870 -0.155 0.000 1.080 65 L CA 1.088 55.820 54.840 -0.180 0.000 0.754 65 L CB -0.890 40.977 42.059 -0.320 0.000 0.893 65 L HN -0.143 nan 8.230 nan 0.000 0.433 66 F N 0.387 120.360 119.950 0.039 0.000 2.600 66 F HA -0.027 4.485 4.527 -0.025 0.000 0.369 66 F C 0.987 176.804 175.800 0.028 0.000 1.164 66 F CA 0.288 58.313 58.000 0.043 0.000 1.375 66 F CB -0.775 38.322 39.000 0.163 0.000 1.633 66 F HN -0.026 nan 8.300 nan 0.000 0.624 67 E N -0.071 120.194 120.200 0.109 0.000 2.651 67 E HA 0.106 4.440 4.350 -0.027 0.000 0.213 67 E C 1.348 177.940 176.600 -0.013 0.000 1.028 67 E CA 0.010 56.442 56.400 0.053 0.000 1.183 67 E CB -0.036 29.676 29.700 0.021 0.000 1.188 67 E HN 0.394 nan 8.360 nan 0.000 0.444 68 K N -0.335 120.050 120.400 -0.025 0.000 2.217 68 K HA 0.010 4.314 4.320 -0.027 0.000 0.202 68 K C 1.600 178.096 176.600 -0.174 0.000 1.051 68 K CA 0.421 56.623 56.287 -0.141 0.000 0.952 68 K CB 0.161 32.543 32.500 -0.197 0.000 0.736 68 K HN -0.009 nan 8.250 nan 0.000 0.453 69 R N 1.412 121.875 120.500 -0.062 0.000 2.170 69 R HA -0.161 4.163 4.340 -0.027 0.000 0.242 69 R C 1.400 177.665 176.300 -0.059 0.000 1.145 69 R CA 1.783 57.867 56.100 -0.025 0.000 0.984 69 R CB -0.247 30.101 30.300 0.080 0.000 0.869 69 R HN 0.268 nan 8.270 nan 0.000 0.455 70 D N 0.349 120.713 120.400 -0.059 0.000 2.084 70 D HA -0.152 4.472 4.640 -0.027 0.000 0.196 70 D C 1.631 177.869 176.300 -0.103 0.000 0.985 70 D CA 1.374 55.339 54.000 -0.058 0.000 0.826 70 D CB -0.067 40.706 40.800 -0.044 0.000 0.978 70 D HN 0.337 nan 8.370 nan 0.000 0.456 71 E N 0.190 120.298 120.200 -0.153 0.000 2.516 71 E HA -0.059 4.274 4.350 -0.027 0.000 0.199 71 E C 1.706 178.126 176.600 -0.299 0.000 1.069 71 E CA 0.431 56.713 56.400 -0.196 0.000 0.876 71 E CB 0.106 29.683 29.700 -0.204 0.000 0.843 71 E HN 0.412 nan 8.360 nan 0.000 0.530 72 I N 0.667 121.036 120.570 -0.335 0.000 2.962 72 I HA -0.024 4.130 4.170 -0.027 0.000 0.246 72 I C 2.560 178.566 176.117 -0.186 0.000 1.091 72 I CA -0.088 60.944 61.300 -0.446 0.000 1.469 72 I CB -0.173 37.492 38.000 -0.558 0.000 1.324 72 I HN -0.043 nan 8.210 nan 0.000 0.461 73 I N 0.546 121.064 120.570 -0.087 0.000 2.285 73 I HA -0.371 3.783 4.170 -0.027 0.000 0.254 73 I C 1.166 177.274 176.117 -0.014 0.000 1.093 73 I CA 1.788 63.083 61.300 -0.010 0.000 1.368 73 I CB 0.163 38.164 38.000 0.002 0.000 1.054 73 I HN 0.416 nan 8.210 nan 0.000 0.435 74 Q N -2.297 117.473 119.800 -0.050 0.000 2.831 74 Q HA 0.479 4.803 4.340 -0.027 0.000 0.322 74 Q C 0.386 176.343 176.000 -0.073 0.000 0.923 74 Q CA 0.453 56.233 55.803 -0.038 0.000 0.767 74 Q CB 1.332 30.056 28.738 -0.024 0.000 1.469 74 Q HN 0.060 nan 8.270 nan 0.000 0.496 75 K N -0.258 120.110 120.400 -0.053 0.000 4.998 75 K HA -0.187 4.116 4.320 -0.027 0.000 0.444 75 K C -0.000 176.560 176.600 -0.065 0.000 0.393 75 K CA 1.904 58.153 56.287 -0.063 0.000 1.908 75 K CB -2.601 nan 32.500 nan 0.000 0.757 75 K HN 0.566 nan 8.250 nan 0.000 0.588 76 I N 2.054 122.561 120.570 -0.105 0.000 2.428 76 I HA 0.307 4.461 4.170 -0.027 0.000 0.279 76 I C -2.697 173.396 176.117 -0.039 0.000 1.040 76 I CA -2.044 59.200 61.300 -0.093 0.000 1.171 76 I CB 1.497 39.361 38.000 -0.226 0.000 1.312 76 I HN 0.080 nan 8.210 nan 0.000 0.470 77 P HA -0.021 nan 4.420 nan 0.000 0.258 77 P C 0.945 178.264 177.300 0.031 0.000 1.172 77 P CA 0.711 63.825 63.100 0.022 0.000 0.762 77 P CB 0.415 32.138 31.700 0.037 0.000 0.764 78 G N 3.439 112.252 108.800 0.022 0.000 2.395 78 G HA2 -0.326 3.618 3.960 -0.027 0.000 0.300 78 G HA3 -0.326 3.618 3.960 -0.027 0.000 0.300 78 G C 0.575 175.486 174.900 0.019 0.000 0.998 78 G CA 0.212 45.332 45.100 0.033 0.000 1.046 78 G HN 0.512 nan 8.290 nan 0.000 0.513 79 F N -0.804 119.024 119.950 -0.204 0.000 2.046 79 F HA 0.013 4.524 4.527 -0.027 0.000 0.297 79 F C 2.365 177.955 175.800 -0.350 0.000 1.123 79 F CA 2.263 59.973 58.000 -0.484 0.000 1.199 79 F CB -0.299 38.282 39.000 -0.700 0.000 0.972 79 F HN 0.324 nan 8.300 nan 0.000 0.474 80 W N 0.301 121.525 121.300 -0.127 0.000 2.374 80 W HA -0.078 4.568 4.660 -0.023 0.000 0.288 80 W C 2.609 179.044 176.519 -0.141 0.000 1.218 80 W CA 1.353 58.584 57.345 -0.190 0.000 1.245 80 W CB -0.812 28.638 29.460 -0.015 0.000 1.126 80 W HN 0.146 nan 8.180 nan 0.000 0.545 81 A N 0.473 123.389 122.820 0.160 0.000 1.908 81 A HA -0.222 4.082 4.320 -0.027 0.000 0.218 81 A C 1.712 179.340 177.584 0.074 0.000 1.181 81 A CA 1.800 53.921 52.037 0.141 0.000 0.627 81 A CB -0.806 18.275 19.000 0.135 0.000 0.818 81 A HN 0.303 nan 8.150 nan 0.000 0.445 82 N N -1.038 117.674 118.700 0.019 0.000 2.383 82 N HA 0.013 4.737 4.740 -0.027 0.000 0.192 82 N C 0.706 176.220 175.510 0.007 0.000 1.141 82 N CA 0.986 54.063 53.050 0.044 0.000 0.851 82 N CB 0.292 38.867 38.487 0.148 0.000 0.976 82 N HN 0.503 nan 8.380 nan 0.000 0.465 83 T N 0.184 114.670 114.554 -0.114 0.000 3.056 83 T HA 0.122 4.455 4.350 -0.027 0.000 0.241 83 T C 1.840 176.538 174.700 -0.003 0.000 1.006 83 T CA -0.069 61.955 62.100 -0.125 0.000 1.115 83 T CB 0.375 68.956 68.868 -0.478 0.000 0.939 83 T HN -0.047 nan 8.240 nan 0.000 0.462 84 L N 1.795 123.049 121.223 0.051 0.000 2.056 84 L HA 0.143 4.467 4.340 -0.027 0.000 0.207 84 L C 2.333 179.210 176.870 0.011 0.000 1.078 84 L CA 1.604 56.462 54.840 0.031 0.000 0.749 84 L CB -0.733 41.368 42.059 0.069 0.000 0.901 84 L HN 0.138 nan 8.230 nan 0.000 0.433 85 R N -0.714 119.808 120.500 0.037 0.000 2.328 85 R HA -0.088 4.236 4.340 -0.027 0.000 0.207 85 R C 1.693 178.022 176.300 0.049 0.000 1.056 85 R CA 0.496 56.621 56.100 0.043 0.000 1.016 85 R CB -0.076 30.255 30.300 0.051 0.000 0.872 85 R HN 0.356 nan 8.270 nan 0.000 0.471 86 K N -0.314 120.119 120.400 0.055 0.000 2.361 86 K HA 0.003 4.307 4.320 -0.027 0.000 0.194 86 K C 0.391 177.068 176.600 0.128 0.000 1.032 86 K CA -0.101 56.241 56.287 0.093 0.000 1.048 86 K CB 0.217 32.790 32.500 0.121 0.000 0.842 86 K HN 0.157 nan 8.250 nan 0.000 0.526 87 H N 3.111 122.123 119.070 -0.097 0.000 3.046 87 H HA 0.027 4.568 4.556 -0.025 0.000 0.303 87 H C -2.428 172.902 175.328 0.004 0.000 1.002 87 H CA -1.415 54.526 56.048 -0.180 0.000 1.460 87 H CB 0.438 29.974 29.762 -0.376 0.000 1.493 87 H HN -0.177 nan 8.280 nan 0.000 0.559 88 P HA -0.215 nan 4.420 nan 0.000 0.071 88 P C 0.625 177.998 177.300 0.121 0.000 0.576 88 P CA 1.510 64.611 63.100 0.002 0.000 1.101 88 P CB -0.854 30.793 31.700 -0.089 0.000 1.695 89 A N 0.950 123.833 122.820 0.105 0.000 4.696 89 A HA -0.335 3.968 4.320 -0.027 0.000 0.255 89 A C 1.654 179.299 177.584 0.101 0.000 0.668 89 A CA 2.032 54.122 52.037 0.089 0.000 1.085 89 A CB -2.345 16.692 19.000 0.062 0.000 1.078 89 A HN 0.424 nan 8.150 nan 0.000 0.672 90 L N -0.852 120.480 121.223 0.182 0.000 2.197 90 L HA -0.154 4.170 4.340 -0.027 0.000 0.215 90 L C 2.274 179.120 176.870 -0.040 0.000 1.095 90 L CA 2.608 57.492 54.840 0.073 0.000 0.764 90 L CB -0.193 41.884 42.059 0.030 0.000 0.897 90 L HN 0.521 nan 8.230 nan 0.000 0.436 91 S N -2.707 112.984 115.700 -0.015 0.000 2.733 91 S HA 0.013 4.466 4.470 -0.027 0.000 0.247 91 S C 1.241 175.845 174.600 0.007 0.000 1.043 91 S CA 0.153 58.322 58.200 -0.053 0.000 1.066 91 S CB 0.357 63.490 63.200 -0.111 0.000 1.045 91 S HN 0.505 nan 8.310 nan 0.000 0.586 92 D N 1.897 122.321 120.400 0.039 0.000 2.234 92 D HA -0.001 4.623 4.640 -0.027 0.000 0.205 92 D C 1.217 177.540 176.300 0.039 0.000 0.962 92 D CA 0.599 54.625 54.000 0.044 0.000 0.855 92 D CB -0.105 40.727 40.800 0.054 0.000 0.951 92 D HN 0.265 nan 8.370 nan 0.000 0.500 93 I N 1.619 122.210 120.570 0.035 0.000 3.688 93 I HA 0.117 4.271 4.170 -0.027 0.000 0.307 93 I C 0.009 176.147 176.117 0.035 0.000 1.287 93 I CA -0.319 61.001 61.300 0.033 0.000 1.192 93 I CB -0.634 37.384 38.000 0.030 0.000 1.043 93 I HN 0.018 nan 8.210 nan 0.000 0.442 94 V N -0.742 119.196 119.914 0.041 0.000 2.953 94 V HA 0.555 4.659 4.120 -0.027 0.000 0.304 94 V C -2.252 173.878 176.094 0.061 0.000 1.073 94 V CA -1.825 60.507 62.300 0.054 0.000 1.064 94 V CB -0.121 31.740 31.823 0.063 0.000 1.047 94 V HN 0.118 nan 8.190 nan 0.000 0.478 95 P HA 0.252 nan 4.420 nan 0.000 0.271 95 P C 0.143 177.489 177.300 0.075 0.000 1.216 95 P CA -0.106 63.029 63.100 0.057 0.000 0.771 95 P CB 0.646 32.373 31.700 0.044 0.000 0.864 96 E N 1.280 121.516 120.200 0.061 0.000 2.171 96 E HA -0.219 4.114 4.350 -0.027 0.000 0.197 96 E C 1.150 177.803 176.600 0.088 0.000 0.997 96 E CA 1.459 57.901 56.400 0.071 0.000 0.810 96 E CB -0.668 29.063 29.700 0.052 0.000 0.738 96 E HN 0.512 nan 8.360 nan 0.000 0.467 97 D N 0.574 121.014 120.400 0.067 0.000 2.133 97 D HA -0.173 4.450 4.640 -0.027 0.000 0.195 97 D C 1.820 178.193 176.300 0.123 0.000 0.997 97 D CA 0.890 54.923 54.000 0.055 0.000 0.840 97 D CB -0.132 40.663 40.800 -0.008 0.000 0.947 97 D HN 0.175 nan 8.370 nan 0.000 0.452 98 I N 1.758 122.440 120.570 0.187 0.000 2.248 98 I HA -0.252 3.902 4.170 -0.027 0.000 0.248 98 I C 1.735 178.083 176.117 0.386 0.000 1.107 98 I CA 1.412 62.944 61.300 0.387 0.000 1.373 98 I CB -1.010 37.178 38.000 0.313 0.000 1.055 98 I HN -0.074 nan 8.210 nan 0.000 0.418 99 D N 0.928 121.477 120.400 0.248 0.000 2.097 99 D HA -0.144 4.479 4.640 -0.027 0.000 0.195 99 D C 2.289 178.741 176.300 0.254 0.000 0.989 99 D CA 1.107 55.243 54.000 0.225 0.000 0.827 99 D CB -0.161 40.729 40.800 0.149 0.000 0.966 99 D HN 0.325 nan 8.370 nan 0.000 0.456 100 I N 0.285 120.987 120.570 0.220 0.000 2.264 100 I HA -0.251 3.903 4.170 -0.027 0.000 0.248 100 I C 2.038 178.373 176.117 0.363 0.000 1.111 100 I CA 0.865 62.312 61.300 0.245 0.000 1.382 100 I CB -0.369 37.728 38.000 0.161 0.000 1.060 100 I HN 0.048 nan 8.210 nan 0.000 0.418 101 L N 0.230 121.654 121.223 0.335 0.000 2.217 101 L HA -0.107 4.217 4.340 -0.027 0.000 0.211 101 L C 0.697 177.942 176.870 0.626 0.000 1.107 101 L CA 0.876 55.925 54.840 0.349 0.000 0.783 101 L CB -0.795 41.419 42.059 0.258 0.000 0.919 101 L HN 0.249 nan 8.230 nan 0.000 0.442 102 N N 0.070 119.142 118.700 0.619 0.000 2.744 102 N HA -0.029 4.695 4.740 -0.027 0.000 0.290 102 N C -0.145 175.654 175.510 0.481 0.000 1.206 102 N CA -0.028 53.391 53.050 0.614 0.000 1.119 102 N CB -0.027 38.709 38.487 0.414 0.000 1.449 102 N HN 0.228 nan 8.380 nan 0.000 0.514 103 H N 0.823 120.223 119.070 0.549 0.000 2.505 103 H HA 0.216 4.756 4.556 -0.028 0.000 0.260 103 H C -0.696 174.845 175.328 0.354 0.000 1.168 103 H CA -0.504 55.783 56.048 0.399 0.000 0.945 103 H CB 0.228 30.213 29.762 0.372 0.000 1.800 103 H HN 0.279 nan 8.280 nan 0.000 0.586 104 L N 0.614 121.998 121.223 0.268 0.000 2.455 104 L HA 0.006 4.330 4.340 -0.027 0.000 0.272 104 L C 1.163 178.077 176.870 0.072 0.000 1.174 104 L CA 0.376 55.126 54.840 -0.150 0.000 0.869 104 L CB 0.714 42.656 42.059 -0.195 0.000 1.130 104 L HN 0.166 nan 8.230 nan 0.000 0.474 105 V N 1.272 121.193 119.914 0.012 0.000 2.795 105 V HA 0.148 4.252 4.120 -0.027 0.000 0.243 105 V C 0.728 176.893 176.094 0.119 0.000 1.069 105 V CA 0.825 63.180 62.300 0.093 0.000 1.089 105 V CB -0.333 31.533 31.823 0.071 0.000 0.756 105 V HN 0.715 nan 8.190 nan 0.000 0.471 106 K N 0.048 120.452 120.400 0.007 0.000 2.469 106 K HA 0.684 4.988 4.320 -0.027 0.000 0.254 106 K C -1.430 175.001 176.600 -0.282 0.000 0.939 106 K CA -0.540 55.749 56.287 0.004 0.000 0.812 106 K CB 3.032 35.541 32.500 0.015 0.000 1.301 106 K HN 0.044 nan 8.250 nan 0.000 0.433 107 L N 2.687 123.698 121.223 -0.353 0.000 2.490 107 L HA 0.323 4.647 4.340 -0.027 0.000 0.256 107 L C -1.351 175.305 176.870 -0.357 0.000 1.089 107 L CA -0.562 53.805 54.840 -0.787 0.000 0.916 107 L CB 0.728 41.741 42.059 -1.743 0.000 1.188 107 L HN 0.596 nan 8.230 nan 0.000 0.476 108 D N 3.254 123.477 120.400 -0.294 0.000 2.354 108 D HA 0.410 5.034 4.640 -0.027 0.000 0.247 108 D C -0.561 175.368 176.300 -0.620 0.000 1.138 108 D CA 0.019 53.843 54.000 -0.294 0.000 0.958 108 D CB 2.602 43.320 40.800 -0.137 0.000 1.144 108 D HN 0.338 nan 8.370 nan 0.000 0.458 109 L N 0.833 121.537 121.223 -0.865 0.000 2.563 109 L HA 0.175 4.499 4.340 -0.027 0.000 0.259 109 L C -1.323 175.190 176.870 -0.595 0.000 1.034 109 L CA -0.716 53.569 54.840 -0.926 0.000 0.899 109 L CB 0.894 41.900 42.059 -1.754 0.000 1.159 109 L HN -0.018 nan 8.230 nan 0.000 0.456 110 K N 2.736 122.958 120.400 -0.296 0.000 2.220 110 K HA 0.284 4.588 4.320 -0.027 0.000 0.283 110 K C -0.484 176.037 176.600 -0.133 0.000 1.098 110 K CA -0.147 56.047 56.287 -0.155 0.000 0.928 110 K CB 0.382 32.844 32.500 -0.064 0.000 1.214 110 K HN 0.505 nan 8.250 nan 0.000 0.442 111 D N 1.698 122.008 120.400 -0.149 0.000 2.229 111 D HA 0.438 5.061 4.640 -0.027 0.000 0.249 111 D C 0.124 176.418 176.300 -0.010 0.000 1.027 111 D CA 0.455 54.395 54.000 -0.099 0.000 0.923 111 D CB 0.756 41.466 40.800 -0.149 0.000 1.174 111 D HN 0.692 nan 8.370 nan 0.000 0.443 112 N N -0.837 117.873 118.700 0.018 0.000 4.531 112 N HA 0.510 5.234 4.740 -0.027 0.000 0.353 112 N C -0.439 175.097 175.510 0.044 0.000 2.091 112 N CA 0.457 53.532 53.050 0.041 0.000 2.779 112 N CB -1.795 36.721 38.487 0.049 0.000 0.397 112 N HN 1.433 nan 8.380 nan 0.000 0.649 113 M N -0.869 118.759 119.600 0.047 0.000 2.774 113 M HA 0.739 5.203 4.480 -0.027 0.000 0.108 113 M C 0.271 176.597 176.300 0.043 0.000 0.881 113 M CA 1.033 56.358 55.300 0.042 0.000 0.630 113 M CB -1.169 31.454 32.600 0.038 0.000 3.047 113 M HN 2.892 nan 8.290 nan 0.000 0.283 117 G N -0.367 108.478 108.800 0.074 0.000 2.046 117 G HA2 0.524 4.468 3.960 -0.027 0.000 0.245 117 G HA3 0.524 4.468 3.960 -0.027 0.000 0.245 117 G C 0.274 175.242 174.900 0.113 0.000 1.723 117 G CA 1.023 46.194 45.100 0.119 0.000 0.909 117 G HN 1.005 nan 8.290 nan 0.000 0.737 118 S N 2.056 117.814 115.700 0.097 0.000 2.335 118 S HA -0.034 4.419 4.470 -0.027 0.000 0.216 118 S C 1.155 175.847 174.600 0.153 0.000 1.032 118 S CA 1.922 60.169 58.200 0.078 0.000 1.000 118 S CB -0.432 62.797 63.200 0.048 0.000 0.928 118 S HN 2.007 nan 8.310 nan 0.000 0.434 119 Y N 1.514 121.789 120.300 -0.041 0.000 2.846 119 Y HA -0.117 4.424 4.550 -0.015 0.000 0.116 119 Y C -0.378 175.499 175.900 -0.039 0.000 1.850 119 Y CA 0.542 58.613 58.100 -0.048 0.000 1.087 119 Y CB -0.988 37.461 38.460 -0.018 0.000 1.717 119 Y HN 0.335 nan 8.280 nan 0.000 0.317 120 K N 6.776 127.274 120.400 0.163 0.000 2.637 120 K HA 0.507 4.810 4.320 -0.027 0.000 0.248 120 K C -1.028 175.604 176.600 0.053 0.000 0.971 120 K CA -0.622 55.738 56.287 0.121 0.000 0.858 120 K CB 0.699 33.230 32.500 0.052 0.000 1.170 120 K HN 0.470 nan 8.250 nan 0.000 0.443 121 I N 3.724 124.393 120.570 0.164 0.000 2.354 121 I HA 0.225 4.378 4.170 -0.027 0.000 0.292 121 I C 0.465 176.753 176.117 0.284 0.000 0.989 121 I CA -0.730 60.653 61.300 0.138 0.000 1.188 121 I CB 1.864 40.027 38.000 0.270 0.000 1.342 121 I HN 0.552 nan 8.210 nan 0.000 0.457 122 T N 1.390 116.033 114.554 0.149 0.000 2.885 122 T HA 0.548 4.882 4.350 -0.027 0.000 0.285 122 T C 0.233 175.059 174.700 0.210 0.000 1.019 122 T CA -0.447 61.795 62.100 0.237 0.000 1.010 122 T CB 1.898 70.824 68.868 0.097 0.000 1.022 122 T HN 0.382 nan 8.240 nan 0.000 0.466 123 F N 0.819 120.772 119.950 0.006 0.000 2.479 123 F HA 0.494 5.006 4.527 -0.025 0.000 0.280 123 F C 0.677 176.326 175.800 -0.252 0.000 0.982 123 F CA -0.777 57.135 58.000 -0.147 0.000 1.276 123 F CB 0.255 39.203 39.000 -0.087 0.000 1.137 123 F HN 0.538 nan 8.300 nan 0.000 0.660 124 I N 1.085 121.695 120.570 0.067 0.000 8.155 124 I HA -0.307 3.847 4.170 -0.027 0.000 0.126 124 I C -1.386 174.663 176.117 -0.113 0.000 1.850 124 I CA 0.081 61.396 61.300 0.025 0.000 2.041 124 I CB -0.935 37.064 38.000 -0.001 0.000 3.776 124 I HN -0.024 nan 8.210 nan 0.000 0.170 125 F N 3.417 123.429 119.950 0.102 0.000 2.509 125 F HA 0.609 5.118 4.527 -0.029 0.000 0.334 125 F C 1.511 177.353 175.800 0.069 0.000 1.060 125 F CA 0.388 58.456 58.000 0.115 0.000 0.997 125 F CB 1.217 40.273 39.000 0.093 0.000 1.271 125 F HN 0.368 nan 8.300 nan 0.000 0.488 126 G N -0.426 108.549 108.800 0.292 0.000 2.459 126 G HA2 0.106 4.049 3.960 -0.027 0.000 0.213 126 G HA3 0.106 4.049 3.960 -0.027 0.000 0.213 126 G C -0.293 174.643 174.900 0.061 0.000 1.155 126 G CA 0.175 45.372 45.100 0.162 0.000 0.811 126 G HN 0.606 nan 8.290 nan 0.000 0.534 127 E N -0.137 120.060 120.200 -0.004 0.000 2.321 127 E HA 0.425 4.759 4.350 -0.027 0.000 0.278 127 E C -0.500 175.964 176.600 -0.227 0.000 0.902 127 E CA -0.882 55.438 56.400 -0.134 0.000 0.758 127 E CB 1.888 31.506 29.700 -0.136 0.000 1.213 127 E HN -0.146 nan 8.360 nan 0.000 0.426 128 K N 1.479 121.695 120.400 -0.307 0.000 2.362 128 K HA -0.094 4.209 4.320 -0.027 0.000 0.224 128 K C 1.386 177.832 176.600 -0.258 0.000 0.771 128 K CA 2.641 58.707 56.287 -0.368 0.000 0.967 128 K CB -0.760 31.407 32.500 -0.555 0.000 0.515 128 K HN 0.921 nan 8.250 nan 0.000 0.869 129 A N -1.350 121.353 122.820 -0.196 0.000 4.414 129 A HA -0.395 3.908 4.320 -0.027 0.000 0.259 129 A C 1.310 178.850 177.584 -0.074 0.000 0.774 129 A CA 2.730 54.697 52.037 -0.117 0.000 1.184 129 A CB -1.684 17.241 19.000 -0.124 0.000 1.070 129 A HN 0.494 nan 8.150 nan 0.000 0.747 130 K N -0.992 119.348 120.400 -0.099 0.000 2.620 130 K HA 0.282 4.585 4.320 -0.027 0.000 0.208 130 K C 0.078 176.635 176.600 -0.071 0.000 1.582 130 K CA 0.830 57.116 56.287 -0.002 0.000 1.083 130 K CB 0.696 33.233 32.500 0.061 0.000 1.420 130 K HN 0.867 nan 8.250 nan 0.000 0.582 131 E N -0.738 119.311 120.200 -0.252 0.000 2.343 131 E HA 0.305 4.638 4.350 -0.027 0.000 0.278 131 E C -0.750 175.710 176.600 -0.234 0.000 0.910 131 E CA -0.738 55.443 56.400 -0.364 0.000 0.757 131 E CB 1.143 30.408 29.700 -0.724 0.000 1.218 131 E HN -0.128 nan 8.360 nan 0.000 0.435 132 F N 1.623 121.438 119.950 -0.226 0.000 2.717 132 F HA 0.202 4.712 4.527 -0.028 0.000 0.295 132 F C 0.340 176.065 175.800 -0.125 0.000 1.117 132 F CA -0.145 57.769 58.000 -0.144 0.000 1.361 132 F CB 0.831 39.767 39.000 -0.106 0.000 1.112 132 F HN 0.478 nan 8.300 nan 0.000 0.594 133 M N 0.356 119.978 119.600 0.037 0.000 2.069 133 M HA 0.349 4.813 4.480 -0.027 0.000 0.349 133 M C 0.606 176.886 176.300 -0.032 0.000 1.194 133 M CA -0.372 54.934 55.300 0.010 0.000 1.081 133 M CB 0.300 32.866 32.600 -0.056 0.000 1.500 133 M HN -0.069 nan 8.290 nan 0.000 0.438 134 E N 2.358 122.584 120.200 0.043 0.000 2.072 134 E HA 0.138 4.472 4.350 -0.027 0.000 0.190 134 E C -1.640 175.105 176.600 0.241 0.000 0.982 134 E CA 0.754 57.240 56.400 0.143 0.000 0.803 134 E CB -1.312 28.463 29.700 0.125 0.000 0.755 134 E HN 0.548 nan 8.360 nan 0.000 0.453 135 P HA 0.225 nan 4.420 nan 0.000 0.288 135 P C -0.872 176.490 177.300 0.103 0.000 1.267 135 P CA -0.237 62.949 63.100 0.144 0.000 0.815 135 P CB 0.977 32.735 31.700 0.097 0.000 0.989 136 L N 2.142 123.444 121.223 0.132 0.000 2.376 136 L HA 0.605 4.929 4.340 -0.027 0.000 0.275 136 L C 0.187 177.178 176.870 0.201 0.000 0.987 136 L CA 0.008 54.839 54.840 -0.015 0.000 0.828 136 L CB 1.856 43.650 42.059 -0.442 0.000 1.249 136 L HN 0.253 nan 8.230 nan 0.000 0.409 137 T N 4.203 118.871 114.554 0.189 0.000 2.876 137 T HA 0.772 5.106 4.350 -0.027 0.000 0.289 137 T C -1.482 173.334 174.700 0.194 0.000 1.014 137 T CA -0.480 61.761 62.100 0.234 0.000 0.986 137 T CB 0.965 69.911 68.868 0.130 0.000 1.021 137 T HN 0.556 nan 8.240 nan 0.000 0.458 138 L N 5.330 126.643 121.223 0.150 0.000 2.446 138 L HA 0.702 5.026 4.340 -0.027 0.000 0.268 138 L C -1.417 175.434 176.870 -0.033 0.000 0.975 138 L CA -0.750 54.053 54.840 -0.062 0.000 0.848 138 L CB 1.519 43.303 42.059 -0.458 0.000 1.225 138 L HN 0.502 nan 8.230 nan 0.000 0.410 139 V N 4.780 124.659 119.914 -0.059 0.000 2.407 139 V HA 0.447 4.551 4.120 -0.027 0.000 0.278 139 V C 0.006 176.021 176.094 -0.132 0.000 1.037 139 V CA -0.489 61.785 62.300 -0.044 0.000 0.900 139 V CB 1.601 33.408 31.823 -0.027 0.000 0.983 139 V HN 0.679 nan 8.190 nan 0.000 0.459 140 K N 1.974 122.263 120.400 -0.185 0.000 2.295 140 K HA 0.892 5.196 4.320 -0.027 0.000 0.239 140 K C -0.386 176.088 176.600 -0.210 0.000 0.991 140 K CA -0.280 55.817 56.287 -0.316 0.000 0.845 140 K CB 1.778 33.853 32.500 -0.708 0.000 1.197 140 K HN 1.029 nan 8.250 nan 0.000 0.441 141 H N -0.290 118.672 119.070 -0.179 0.000 2.948 141 H HA 0.593 5.133 4.556 -0.027 0.000 0.315 141 H C 0.600 175.884 175.328 -0.074 0.000 1.360 141 H CA -0.620 55.372 56.048 -0.095 0.000 1.125 141 H CB -0.165 29.561 29.762 -0.060 0.000 1.844 141 H HN 0.753 nan 8.280 nan 0.000 0.529 142 V N -0.070 119.823 119.914 -0.036 0.000 3.834 142 V HA 0.182 4.286 4.120 -0.027 0.000 0.298 142 V C 1.375 177.453 176.094 -0.026 0.000 0.882 142 V CA 3.266 65.553 62.300 -0.021 0.000 1.026 142 V CB -1.141 nan 31.823 nan 0.000 1.132 142 V HN 1.627 nan 8.190 nan 0.000 0.432 149 E N 0.910 121.102 120.200 -0.014 0.000 2.242 149 E HA 0.405 4.739 4.350 -0.027 0.000 0.275 149 E C 0.155 176.733 176.600 -0.037 0.000 1.002 149 E CA -0.425 55.962 56.400 -0.023 0.000 0.841 149 E CB 1.721 31.406 29.700 -0.025 0.000 1.109 149 E HN 0.407 nan 8.360 nan 0.000 0.394 150 K N 0.434 120.806 120.400 -0.047 0.000 1.965 150 K HA -0.067 4.237 4.320 -0.027 0.000 0.214 150 K C -0.035 176.503 176.600 -0.104 0.000 1.046 150 K CA 0.994 57.234 56.287 -0.078 0.000 0.944 150 K CB -0.103 32.349 32.500 -0.079 0.000 0.726 150 K HN 0.336 nan 8.250 nan 0.000 0.441 151 V N 0.974 120.830 119.914 -0.096 0.000 4.959 151 V HA -0.158 3.946 4.120 -0.027 0.000 0.370 151 V C 0.047 176.058 176.094 -0.139 0.000 0.656 151 V CA -0.206 62.035 62.300 -0.099 0.000 1.480 151 V CB -2.153 29.622 31.823 -0.079 0.000 1.789 151 V HN 0.079 nan 8.190 nan 0.000 0.474 152 V N 2.369 122.190 119.914 -0.155 0.000 3.698 152 V HA 0.699 4.803 4.120 -0.027 0.000 0.280 152 V C 0.460 176.454 176.094 -0.167 0.000 0.995 152 V CA -0.057 62.120 62.300 -0.204 0.000 1.000 152 V CB 1.653 33.329 31.823 -0.244 0.000 1.248 152 V HN 0.929 nan 8.190 nan 0.000 0.429 153 E N -1.204 118.884 120.200 -0.186 0.000 3.287 153 E HA 0.500 4.834 4.350 -0.027 0.000 0.355 153 E C -0.888 175.641 176.600 -0.119 0.000 1.027 153 E CA 0.385 56.708 56.400 -0.129 0.000 0.840 153 E CB 1.194 30.835 29.700 -0.099 0.000 1.273 153 E HN 1.484 nan 8.360 nan 0.000 0.458 154 C N 1.774 121.026 119.300 -0.080 0.000 0.169 154 C HA 0.439 4.883 4.460 -0.027 0.000 0.017 154 C C 0.794 175.784 174.990 0.000 0.000 0.171 154 C CA 0.116 59.110 59.018 -0.039 0.000 0.499 154 C CB -1.463 nan 27.740 nan 0.000 3.212 154 C HN 1.736 nan 8.230 nan 0.000 1.118 155 T N 1.254 115.816 114.554 0.014 0.000 0.578 155 T HA 0.289 4.622 4.350 -0.027 0.000 0.769 155 T C 0.031 174.718 174.700 -0.022 0.000 0.992 155 T CA 1.909 64.010 62.100 0.001 0.000 4.055 155 T CB -0.175 68.697 68.868 0.007 0.000 2.290 155 T HN 2.379 nan 8.240 nan 0.000 0.395 156 R N 3.216 123.683 120.500 -0.055 0.000 2.204 156 R HA 0.555 4.879 4.340 -0.027 0.000 0.341 156 R C 0.271 176.484 176.300 -0.144 0.000 1.035 156 R CA -0.685 55.375 56.100 -0.066 0.000 0.887 156 R CB 0.307 30.578 30.300 -0.048 0.000 1.114 156 R HN 0.672 nan 8.270 nan 0.000 0.473 157 I N 4.936 125.381 120.570 -0.208 0.000 2.421 157 I HA 0.056 4.210 4.170 -0.027 0.000 0.291 157 I C 0.270 176.106 176.117 -0.467 0.000 1.089 157 I CA 0.274 61.300 61.300 -0.456 0.000 1.354 157 I CB 0.765 38.348 38.000 -0.695 0.000 1.413 157 I HN 0.327 nan 8.210 nan 0.000 0.513 158 K N 6.705 126.860 120.400 -0.408 0.000 2.257 158 K HA 0.209 4.513 4.320 -0.027 0.000 0.270 158 K C -1.109 175.321 176.600 -0.283 0.000 1.098 158 K CA -0.454 55.687 56.287 -0.243 0.000 0.943 158 K CB 0.455 32.878 32.500 -0.129 0.000 1.316 158 K HN 0.392 nan 8.250 nan 0.000 0.447 159 W N 3.244 124.486 121.300 -0.097 0.000 2.190 159 W HA 0.097 4.738 4.660 -0.032 0.000 0.330 159 W C 0.950 177.422 176.519 -0.078 0.000 1.299 159 W CA -0.594 56.679 57.345 -0.121 0.000 1.215 159 W CB 0.452 29.832 29.460 -0.134 0.000 1.147 159 W HN 0.176 nan 8.180 nan 0.000 0.563 160 K N 1.666 122.168 120.400 0.170 0.000 2.143 160 K HA 0.011 4.314 4.320 -0.027 0.000 0.239 160 K C 0.441 177.099 176.600 0.098 0.000 1.048 160 K CA -0.152 56.193 56.287 0.097 0.000 0.867 160 K CB 0.254 32.792 32.500 0.062 0.000 1.088 160 K HN 0.411 nan 8.250 nan 0.000 0.510 161 E N 1.121 121.353 120.200 0.053 0.000 2.778 161 E HA 0.143 4.477 4.350 -0.027 0.000 0.318 161 E C 0.138 176.744 176.600 0.010 0.000 1.309 161 E CA 0.142 56.561 56.400 0.031 0.000 1.419 161 E CB -1.027 28.684 29.700 0.018 0.000 1.150 161 E HN 0.657 nan 8.360 nan 0.000 0.492 162 G N -0.793 108.010 108.800 0.005 0.000 2.196 162 G HA2 0.356 4.300 3.960 -0.027 0.000 0.215 162 G HA3 0.356 4.300 3.960 -0.027 0.000 0.215 162 G C 0.080 174.929 174.900 -0.085 0.000 1.640 162 G CA -0.059 45.011 45.100 -0.050 0.000 0.946 162 G HN 0.284 nan 8.290 nan 0.000 0.710 163 K N 0.699 120.944 120.400 -0.259 0.000 2.319 163 K HA 0.005 4.309 4.320 -0.027 0.000 0.119 163 K C 0.617 176.557 176.600 -1.101 0.000 1.477 163 K CA 1.153 57.162 56.287 -0.462 0.000 0.670 163 K CB -1.656 nan 32.500 nan 0.000 2.900 163 K HN 0.893 nan 8.250 nan 0.000 0.679 164 N N 0.329 118.417 118.700 -1.021 0.000 2.483 164 N HA 0.483 5.206 4.740 -0.027 0.000 0.271 164 N C -1.455 173.758 175.510 -0.496 0.000 1.350 164 N CA -0.289 52.111 53.050 -1.083 0.000 0.886 164 N CB 0.010 37.992 38.487 -0.841 0.000 1.106 164 N HN 0.330 nan 8.380 nan 0.000 0.441 165 P HA 0.570 nan 4.420 nan 0.000 0.286 165 P C -0.796 176.428 177.300 -0.127 0.000 1.269 165 P CA 0.153 63.170 63.100 -0.138 0.000 0.787 165 P CB -0.162 31.497 31.700 -0.068 0.000 0.920 166 I N 0.991 121.508 120.570 -0.088 0.000 2.750 166 I HA 0.910 5.064 4.170 -0.027 0.000 0.308 166 I C 0.700 176.793 176.117 -0.040 0.000 1.016 166 I CA -0.978 60.280 61.300 -0.070 0.000 1.098 166 I CB 1.031 38.991 38.000 -0.067 0.000 1.279 166 I HN 0.821 nan 8.210 nan 0.000 0.454 186 F N 0.113 120.261 119.950 0.330 0.000 2.797 186 F HA 0.192 4.701 4.527 -0.029 0.000 0.302 186 F C 1.835 177.929 175.800 0.491 0.000 1.130 186 F CA 0.948 59.269 58.000 0.534 0.000 1.387 186 F CB 0.246 39.604 39.000 0.597 0.000 1.107 186 F HN 0.685 nan 8.300 nan 0.000 0.577 187 E N -0.386 120.083 120.200 0.449 0.000 2.401 187 E HA -0.249 4.085 4.350 -0.027 0.000 0.199 187 E C 1.538 178.290 176.600 0.254 0.000 1.023 187 E CA 0.735 57.314 56.400 0.298 0.000 0.859 187 E CB -0.187 29.629 29.700 0.193 0.000 0.780 187 E HN 0.606 nan 8.360 nan 0.000 0.523 188 W N 0.525 121.849 121.300 0.040 0.000 2.388 188 W HA -0.117 4.533 4.660 -0.016 0.000 0.294 188 W C 0.665 177.026 176.519 -0.262 0.000 1.212 188 W CA 0.865 58.099 57.345 -0.186 0.000 1.271 188 W CB -0.180 29.040 29.460 -0.401 0.000 1.126 188 W HN -0.072 nan 8.180 nan 0.000 0.535 189 F N 0.612 120.540 119.950 -0.036 0.000 2.740 189 F HA 0.169 4.681 4.527 -0.025 0.000 0.294 189 F C 1.118 176.848 175.800 -0.115 0.000 1.225 189 F CA 0.635 58.522 58.000 -0.189 0.000 1.426 189 F CB -0.955 38.015 39.000 -0.049 0.000 1.021 189 F HN -0.376 nan 8.300 nan 0.000 0.508 190 T N -1.223 113.320 114.554 -0.017 0.000 2.844 190 T HA 0.608 4.942 4.350 -0.027 0.000 0.274 190 T C 1.327 175.987 174.700 -0.066 0.000 0.991 190 T CA 0.289 62.397 62.100 0.012 0.000 0.983 190 T CB 0.682 69.588 68.868 0.062 0.000 1.310 190 T HN 0.363 nan 8.240 nan 0.000 0.596 191 T N 0.927 115.461 114.554 -0.033 0.000 5.647 191 T HA -0.227 4.107 4.350 -0.027 0.000 0.364 191 T C 0.454 175.100 174.700 -0.091 0.000 1.055 191 T CA 2.418 64.489 62.100 -0.049 0.000 0.859 191 T CB -1.014 nan 68.868 nan 0.000 0.843 191 T HN 0.651 nan 8.240 nan 0.000 0.295 192 D N 1.085 121.432 120.400 -0.087 0.000 2.704 192 D HA 0.318 4.942 4.640 -0.027 0.000 0.291 192 D C -0.791 175.454 176.300 -0.091 0.000 1.610 192 D CA -0.073 53.859 54.000 -0.114 0.000 0.807 192 D CB 0.518 41.259 40.800 -0.098 0.000 1.233 192 D HN 0.741 nan 8.370 nan 0.000 0.445 193 E N 0.697 120.855 120.200 -0.070 0.000 2.313 193 E HA 0.258 4.591 4.350 -0.027 0.000 0.280 193 E C 0.597 177.183 176.600 -0.023 0.000 0.898 193 E CA -0.191 56.183 56.400 -0.042 0.000 0.803 193 E CB 2.227 31.910 29.700 -0.028 0.000 1.286 193 E HN -0.127 nan 8.360 nan 0.000 0.401 194 L N 2.263 123.483 121.223 -0.006 0.000 2.179 194 L HA -0.119 4.205 4.340 -0.027 0.000 0.208 194 L C 1.604 178.490 176.870 0.028 0.000 1.096 194 L CA 1.806 56.662 54.840 0.026 0.000 0.779 194 L CB -0.542 41.556 42.059 0.066 0.000 0.922 194 L HN 0.864 nan 8.230 nan 0.000 0.443 195 Q N 0.168 119.979 119.800 0.019 0.000 1.176 195 Q HA -0.368 3.955 4.340 -0.027 0.000 0.259 195 Q C 1.032 177.045 176.000 0.022 0.000 0.999 195 Q CA 1.268 57.081 55.803 0.017 0.000 0.902 195 Q CB -1.905 nan 28.738 nan 0.000 3.054 195 Q HN 0.354 nan 8.270 nan 0.000 0.402 196 D N 0.309 120.722 120.400 0.023 0.000 2.367 196 D HA 0.299 4.923 4.640 -0.027 0.000 0.207 196 D C 1.473 177.789 176.300 0.027 0.000 1.034 196 D CA 2.304 56.318 54.000 0.023 0.000 0.861 196 D CB -0.100 40.711 40.800 0.020 0.000 0.943 196 D HN 1.047 nan 8.370 nan 0.000 0.515 197 K N 0.906 121.326 120.400 0.032 0.000 2.175 197 K HA 0.283 4.586 4.320 -0.027 0.000 0.198 197 K C -1.942 174.675 176.600 0.029 0.000 1.052 197 K CA 0.903 57.210 56.287 0.033 0.000 1.053 197 K CB -1.687 nan 32.500 nan 0.000 1.399 197 K HN 0.334 nan 8.250 nan 0.000 0.524 198 P HA 0.254 nan 4.420 nan 0.000 0.376 198 P C -2.396 174.914 177.300 0.017 0.000 1.586 198 P CA -0.724 62.380 63.100 0.008 0.000 1.454 198 P CB 1.634 33.312 31.700 -0.036 0.000 2.567 199 D N 1.894 122.316 120.400 0.036 0.000 2.347 199 D HA 0.089 4.712 4.640 -0.027 0.000 0.235 199 D C 1.064 177.207 176.300 -0.262 0.000 1.149 199 D CA -0.583 53.472 54.000 0.092 0.000 0.850 199 D CB 1.315 42.314 40.800 0.331 0.000 1.061 199 D HN -0.028 nan 8.370 nan 0.000 0.487 200 V N 3.258 122.679 119.914 -0.822 0.000 2.688 200 V HA -0.132 3.972 4.120 -0.027 0.000 0.256 200 V C 2.481 178.031 176.094 -0.907 0.000 1.084 200 V CA 1.945 63.676 62.300 -0.948 0.000 1.103 200 V CB -0.827 30.270 31.823 -1.210 0.000 0.688 200 V HN 0.758 nan 8.190 nan 0.000 0.480 201 G N -0.160 108.141 108.800 -0.831 0.000 2.403 201 G HA2 -0.225 3.719 3.960 -0.027 0.000 0.216 201 G HA3 -0.225 3.719 3.960 -0.027 0.000 0.216 201 G C 1.504 176.393 174.900 -0.018 0.000 1.154 201 G CA 0.784 45.828 45.100 -0.092 0.000 0.784 201 G HN 0.527 nan 8.290 nan 0.000 0.538 202 E N -0.145 120.105 120.200 0.082 0.000 2.299 202 E HA 0.152 4.485 4.350 -0.027 0.000 0.193 202 E C 2.481 179.039 176.600 -0.071 0.000 0.998 202 E CA 0.111 56.537 56.400 0.043 0.000 0.851 202 E CB -0.131 29.649 29.700 0.134 0.000 0.795 202 E HN 0.435 nan 8.360 nan 0.000 0.492 203 L N 0.037 121.162 121.223 -0.164 0.000 2.023 203 L HA 0.046 4.370 4.340 -0.027 0.000 0.205 203 L C 0.989 177.782 176.870 -0.129 0.000 1.073 203 L CA 0.379 55.095 54.840 -0.207 0.000 0.745 203 L CB -0.374 41.402 42.059 -0.471 0.000 0.900 203 L HN 0.051 nan 8.230 nan 0.000 0.435 204 I N 0.918 121.372 120.570 -0.192 0.000 2.813 204 I HA -0.035 4.119 4.170 -0.027 0.000 0.287 204 I C 0.480 176.540 176.117 -0.094 0.000 1.196 204 I CA -0.170 61.069 61.300 -0.102 0.000 1.421 204 I CB 0.218 38.086 38.000 -0.220 0.000 1.365 204 I HN 0.350 nan 8.210 nan 0.000 0.591 205 R N 4.131 124.675 120.500 0.074 0.000 2.164 205 R HA -0.162 4.162 4.340 -0.027 0.000 0.342 205 R C -0.021 176.276 176.300 -0.006 0.000 1.144 205 R CA 1.376 57.487 56.100 0.018 0.000 1.018 205 R CB -1.468 28.647 30.300 -0.308 0.000 2.924 205 R HN 1.066 nan 8.270 nan 0.000 0.497 206 R N 1.029 121.590 120.500 0.103 0.000 2.014 206 R HA -0.112 4.212 4.340 -0.027 0.000 0.321 206 R C 1.347 177.736 176.300 0.149 0.000 0.272 206 R CA 1.038 57.191 56.100 0.089 0.000 1.454 206 R CB -2.119 nan 30.300 nan 0.000 1.686 206 R HN 0.775 nan 8.270 nan 0.000 0.229 207 E N -1.593 118.723 120.200 0.193 0.000 2.640 207 E HA 0.432 4.766 4.350 -0.027 0.000 0.197 207 E C 1.092 177.935 176.600 0.404 0.000 0.925 207 E CA 0.710 57.283 56.400 0.288 0.000 1.604 207 E CB 0.867 30.757 29.700 0.317 0.000 1.769 207 E HN 0.581 nan 8.360 nan 0.000 0.965 208 I N 0.040 120.791 120.570 0.303 0.000 4.312 208 I HA 0.055 4.209 4.170 -0.027 0.000 0.324 208 I C 1.915 178.251 176.117 0.365 0.000 1.298 208 I CA -0.197 61.297 61.300 0.324 0.000 1.231 208 I CB 0.321 38.384 38.000 0.104 0.000 1.152 208 I HN 0.178 nan 8.210 nan 0.000 0.421 209 W N 2.392 123.787 121.300 0.157 0.000 2.381 209 W HA -0.245 4.401 4.660 -0.024 0.000 0.301 209 W C 2.576 179.218 176.519 0.204 0.000 1.205 209 W CA 2.161 59.587 57.345 0.135 0.000 1.285 209 W CB -0.186 29.264 29.460 -0.017 0.000 1.133 209 W HN 0.276 nan 8.180 nan 0.000 0.521 210 H N 0.717 119.853 119.070 0.109 0.000 2.290 210 H HA -0.141 4.398 4.556 -0.027 0.000 0.298 210 H C 0.342 175.670 175.328 0.000 0.000 1.087 210 H CA 2.067 58.159 56.048 0.073 0.000 1.291 210 H CB -0.412 29.434 29.762 0.140 0.000 1.369 210 H HN -0.129 nan 8.280 nan 0.000 0.492 211 N N -0.311 118.287 118.700 -0.169 0.000 2.609 211 N HA 0.130 4.854 4.740 -0.027 0.000 0.268 211 N C -2.308 173.213 175.510 0.019 0.000 1.106 211 N CA -1.733 51.187 53.050 -0.218 0.000 0.823 211 N CB 1.578 39.885 38.487 -0.300 0.000 1.263 211 N HN 0.216 nan 8.380 nan 0.000 0.533 212 P HA -0.026 nan 4.420 nan 0.000 0.230 212 P C 1.462 178.862 177.300 0.166 0.000 1.168 212 P CA 0.035 63.227 63.100 0.154 0.000 0.793 212 P CB 0.943 32.679 31.700 0.061 0.000 0.851 213 L N 0.625 121.912 121.223 0.108 0.000 2.141 213 L HA -0.057 4.267 4.340 -0.027 0.000 0.209 213 L C 2.359 179.275 176.870 0.075 0.000 1.094 213 L CA 1.790 56.716 54.840 0.143 0.000 0.763 213 L CB -1.309 40.778 42.059 0.046 0.000 0.908 213 L HN -0.144 nan 8.230 nan 0.000 0.437 214 S N -1.498 114.189 115.700 -0.022 0.000 2.400 214 S HA -0.187 4.267 4.470 -0.027 0.000 0.232 214 S C 1.734 176.220 174.600 -0.190 0.000 1.025 214 S CA 1.447 59.559 58.200 -0.147 0.000 0.993 214 S CB -0.417 62.628 63.200 -0.258 0.000 0.808 214 S HN 0.514 nan 8.310 nan 0.000 0.478 215 Y N -0.895 119.401 120.300 -0.007 0.000 2.397 215 Y HA 0.108 4.643 4.550 -0.025 0.000 0.292 215 Y C 2.006 177.882 175.900 -0.040 0.000 1.115 215 Y CA 0.251 58.339 58.100 -0.021 0.000 1.208 215 Y CB -0.434 38.032 38.460 0.010 0.000 1.046 215 Y HN 0.317 nan 8.280 nan 0.000 0.552 216 Y N 0.362 120.641 120.300 -0.034 0.000 2.639 216 Y HA 0.094 4.627 4.550 -0.027 0.000 0.297 216 Y C 0.164 176.023 175.900 -0.068 0.000 1.151 216 Y CA 0.170 58.180 58.100 -0.149 0.000 1.335 216 Y CB -0.305 38.023 38.460 -0.220 0.000 0.994 216 Y HN -0.090 nan 8.280 nan 0.000 0.548 217 L N 0.000 121.128 121.223 -0.158 0.000 2.949 217 L HA 0.000 4.324 4.340 -0.027 0.000 0.249 217 L CA 0.000 54.711 54.840 -0.216 0.000 0.813 217 L CB 0.000 41.985 42.059 -0.124 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502