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_A DATA FIRST_RESID 29 DATA SEQUENCE FMQDFEDIQK DIEQLDIKCA HEQMNIQKQY DEKKKPLFEK RDEIIQKIPG DATA SEQUENCE FWANTLRKHP ALSDIVPEDI DILNHLVKLD LKDNMDNNGS YKITFIFGEK DATA SEQUENCE AKEFMEPLTL VKHVTFDXXX XKVVECTRIK WKEGKNPIAX XXXXXXXXXX DATA SEQUENCE XXXKWSIFEW 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 0.000 175.850 175.800 0.084 0.000 0.967 29 F CA 0.000 58.044 58.000 0.074 0.000 1.383 29 F CB 0.000 39.035 39.000 0.059 0.000 1.145 30 M N -0.336 119.339 119.600 0.125 0.000 2.796 30 M HA -0.313 4.168 4.480 0.003 0.000 0.134 30 M C 1.416 177.785 176.300 0.115 0.000 0.713 30 M CA 3.364 58.722 55.300 0.097 0.000 0.517 30 M CB -2.573 nan 32.600 nan 0.000 1.907 30 M HN 2.154 nan 8.290 nan 0.000 0.252 31 Q N 0.310 120.158 119.800 0.081 0.000 1.990 31 Q HA -0.131 4.211 4.340 0.003 0.000 0.200 31 Q C 1.871 177.925 176.000 0.089 0.000 0.980 31 Q CA 2.250 58.094 55.803 0.069 0.000 0.832 31 Q CB -0.546 28.218 28.738 0.043 0.000 0.897 31 Q HN 0.944 nan 8.270 nan 0.000 0.427 32 D N -0.234 120.214 120.400 0.079 0.000 2.190 32 D HA -0.175 4.467 4.640 0.003 0.000 0.200 32 D C 1.724 178.072 176.300 0.080 0.000 0.992 32 D CA 0.731 54.766 54.000 0.058 0.000 0.854 32 D CB -0.333 40.487 40.800 0.034 0.000 0.936 32 D HN 0.174 nan 8.370 nan 0.000 0.462 33 F N 1.666 121.618 119.950 0.003 0.000 2.186 33 F HA -0.090 4.439 4.527 0.003 0.000 0.299 33 F C 2.335 178.137 175.800 0.003 0.000 1.090 33 F CA 1.149 59.151 58.000 0.003 0.000 1.307 33 F CB -0.089 38.913 39.000 0.003 0.000 1.019 33 F HN -0.134 nan 8.300 nan 0.000 0.489 34 E N -0.288 120.104 120.200 0.321 0.000 2.107 34 E HA -0.177 4.174 4.350 0.003 0.000 0.191 34 E C 1.792 178.463 176.600 0.119 0.000 0.982 34 E CA 1.250 57.775 56.400 0.209 0.000 0.809 34 E CB -0.038 29.732 29.700 0.117 0.000 0.756 34 E HN 0.339 nan 8.360 nan 0.000 0.459 35 D N 0.824 121.271 120.400 0.078 0.000 2.078 35 D HA -0.184 4.458 4.640 0.003 0.000 0.193 35 D C 2.023 178.333 176.300 0.016 0.000 0.990 35 D CA 0.863 54.886 54.000 0.037 0.000 0.827 35 D CB -0.319 40.494 40.800 0.022 0.000 0.975 35 D HN 0.202 nan 8.370 nan 0.000 0.451 36 I N 0.869 121.429 120.570 -0.017 0.000 2.143 36 I HA -0.310 3.862 4.170 0.003 0.000 0.245 36 I C 2.470 178.560 176.117 -0.046 0.000 1.068 36 I CA 1.340 62.598 61.300 -0.069 0.000 1.326 36 I CB -0.942 36.947 38.000 -0.185 0.000 1.028 36 I HN 0.073 nan 8.210 nan 0.000 0.412 37 Q N 1.607 121.408 119.800 0.001 0.000 2.061 37 Q HA -0.223 4.119 4.340 0.003 0.000 0.204 37 Q C 2.202 178.226 176.000 0.041 0.000 0.984 37 Q CA 2.249 58.083 55.803 0.053 0.000 0.846 37 Q CB -0.280 28.558 28.738 0.167 0.000 0.902 37 Q HN 0.644 nan 8.270 nan 0.000 0.421 38 K N -0.713 119.712 120.400 0.040 0.000 2.147 38 K HA -0.154 4.168 4.320 0.003 0.000 0.205 38 K C 1.097 177.707 176.600 0.016 0.000 1.049 38 K CA 1.602 57.906 56.287 0.029 0.000 0.936 38 K CB -0.179 32.337 32.500 0.027 0.000 0.722 38 K HN 0.098 nan 8.250 nan 0.000 0.446 39 D N 2.060 122.464 120.400 0.007 0.000 2.097 39 D HA -0.120 4.522 4.640 0.003 0.000 0.197 39 D C 2.018 178.318 176.300 -0.001 0.000 0.984 39 D CA 1.570 55.569 54.000 -0.001 0.000 0.826 39 D CB -0.192 40.601 40.800 -0.011 0.000 0.973 39 D HN 0.563 nan 8.370 nan 0.000 0.460 40 I N -1.285 119.282 120.570 -0.005 0.000 3.444 40 I HA 0.073 4.245 4.170 0.003 0.000 0.287 40 I C 1.650 177.773 176.117 0.010 0.000 1.302 40 I CA 0.714 62.013 61.300 -0.002 0.000 1.368 40 I CB 0.120 38.113 38.000 -0.012 0.000 1.048 40 I HN -0.231 nan 8.210 nan 0.000 0.487 41 E N 1.107 121.315 120.200 0.015 0.000 2.099 41 E HA -0.084 4.268 4.350 0.003 0.000 0.191 41 E C 2.182 178.792 176.600 0.017 0.000 0.962 41 E CA 0.844 57.256 56.400 0.020 0.000 0.826 41 E CB 0.032 29.747 29.700 0.025 0.000 0.788 41 E HN 0.376 nan 8.360 nan 0.000 0.461 42 Q N 0.441 120.249 119.800 0.014 0.000 2.084 42 Q HA -0.112 4.229 4.340 0.003 0.000 0.202 42 Q C 2.435 178.445 176.000 0.016 0.000 0.978 42 Q CA 1.052 56.862 55.803 0.012 0.000 0.844 42 Q CB -0.498 28.244 28.738 0.008 0.000 0.898 42 Q HN 0.342 nan 8.270 nan 0.000 0.426 43 L N 0.858 122.089 121.223 0.015 0.000 2.013 43 L HA -0.256 4.085 4.340 0.003 0.000 0.212 43 L C 1.857 178.742 176.870 0.025 0.000 1.073 43 L CA 1.574 56.425 54.840 0.018 0.000 0.753 43 L CB -0.539 41.528 42.059 0.012 0.000 0.890 43 L HN 0.154 nan 8.230 nan 0.000 0.432 44 D N -0.421 119.993 120.400 0.024 0.000 2.218 44 D HA -0.164 4.478 4.640 0.003 0.000 0.204 44 D C 2.110 178.433 176.300 0.037 0.000 0.976 44 D CA 0.811 54.828 54.000 0.029 0.000 0.853 44 D CB 0.048 40.864 40.800 0.026 0.000 0.939 44 D HN 0.171 nan 8.370 nan 0.000 0.481 45 I N 0.831 121.421 120.570 0.033 0.000 2.163 45 I HA -0.190 3.981 4.170 0.003 0.000 0.240 45 I C 2.039 178.195 176.117 0.065 0.000 1.081 45 I CA 1.267 62.589 61.300 0.037 0.000 1.353 45 I CB -0.753 37.256 38.000 0.015 0.000 1.054 45 I HN 0.049 nan 8.210 nan 0.000 0.407 46 K N 0.148 120.584 120.400 0.061 0.000 1.985 46 K HA -0.223 4.099 4.320 0.003 0.000 0.210 46 K C 2.330 178.991 176.600 0.103 0.000 1.047 46 K CA 1.750 58.093 56.287 0.094 0.000 0.932 46 K CB -0.706 31.833 32.500 0.065 0.000 0.716 46 K HN 0.348 nan 8.250 nan 0.000 0.439 47 C N 1.207 120.546 119.300 0.065 0.000 2.349 47 C HA -0.289 4.172 4.460 0.003 0.000 0.274 47 C C 2.906 177.929 174.990 0.055 0.000 1.178 47 C CA 1.736 60.784 59.018 0.050 0.000 1.769 47 C CB -1.026 26.735 27.740 0.036 0.000 2.047 47 C HN 0.575 nan 8.230 nan 0.000 0.448 48 A N -0.883 121.977 122.820 0.066 0.000 1.858 48 A HA -0.209 4.113 4.320 0.003 0.000 0.216 48 A C 1.971 179.607 177.584 0.087 0.000 1.190 48 A CA 2.359 54.437 52.037 0.068 0.000 0.617 48 A CB -1.467 17.575 19.000 0.070 0.000 0.827 48 A HN 0.890 nan 8.150 nan 0.000 0.443 49 H N 0.165 119.249 119.070 0.023 0.000 2.265 49 H HA -0.190 4.368 4.556 0.003 0.000 0.293 49 H C 1.928 177.273 175.328 0.028 0.000 1.089 49 H CA 2.439 58.502 56.048 0.024 0.000 1.244 49 H CB -0.338 29.436 29.762 0.020 0.000 1.355 49 H HN 0.639 nan 8.280 nan 0.000 0.485 50 E N -0.112 120.041 120.200 -0.078 0.000 2.085 50 E HA -0.245 4.106 4.350 0.003 0.000 0.194 50 E C 2.422 178.973 176.600 -0.081 0.000 0.994 50 E CA 1.329 57.655 56.400 -0.124 0.000 0.801 50 E CB -0.122 29.570 29.700 -0.014 0.000 0.743 50 E HN 0.671 nan 8.360 nan 0.000 0.453 51 Q N -0.255 119.529 119.800 -0.026 0.000 2.181 51 Q HA -0.150 4.192 4.340 0.003 0.000 0.205 51 Q C 2.197 178.191 176.000 -0.011 0.000 0.980 51 Q CA 0.980 56.781 55.803 -0.005 0.000 0.862 51 Q CB -0.027 28.718 28.738 0.011 0.000 0.905 51 Q HN 0.287 nan 8.270 nan 0.000 0.429 52 M N 0.504 120.082 119.600 -0.037 0.000 2.213 52 M HA -0.147 4.335 4.480 0.003 0.000 0.263 52 M C 1.380 177.648 176.300 -0.053 0.000 1.062 52 M CA 1.226 56.508 55.300 -0.031 0.000 1.105 52 M CB -0.681 31.904 32.600 -0.025 0.000 1.385 52 M HN 0.209 nan 8.290 nan 0.000 0.417 53 N N 0.599 119.226 118.700 -0.122 0.000 2.142 53 N HA -0.022 4.720 4.740 0.003 0.000 0.186 53 N C 1.774 177.284 175.510 0.001 0.000 1.023 53 N CA 1.117 54.111 53.050 -0.093 0.000 0.852 53 N CB -0.370 38.027 38.487 -0.151 0.000 0.998 53 N HN 0.364 nan 8.380 nan 0.000 0.424 54 I N 1.262 121.853 120.570 0.035 0.000 2.163 54 I HA -0.318 3.854 4.170 0.003 0.000 0.243 54 I C 2.583 178.823 176.117 0.206 0.000 1.085 54 I CA 1.220 62.605 61.300 0.141 0.000 1.347 54 I CB -0.274 37.796 38.000 0.117 0.000 1.044 54 I HN 0.237 nan 8.210 nan 0.000 0.408 55 Q N 1.071 120.943 119.800 0.119 0.000 2.014 55 Q HA -0.277 4.065 4.340 0.003 0.000 0.207 55 Q C 2.274 178.353 176.000 0.133 0.000 0.993 55 Q CA 2.008 57.886 55.803 0.124 0.000 0.850 55 Q CB -0.033 28.748 28.738 0.072 0.000 0.916 55 Q HN 0.470 nan 8.270 nan 0.000 0.417 56 K N 0.188 120.635 120.400 0.078 0.000 2.074 56 K HA -0.238 4.083 4.320 0.003 0.000 0.209 56 K C 2.196 178.828 176.600 0.054 0.000 1.048 56 K CA 1.523 57.845 56.287 0.059 0.000 0.926 56 K CB -0.213 32.303 32.500 0.026 0.000 0.713 56 K HN 0.292 nan 8.250 nan 0.000 0.444 57 Q N 0.082 119.908 119.800 0.042 0.000 2.002 57 Q HA -0.209 4.133 4.340 0.003 0.000 0.204 57 Q C 1.911 177.848 176.000 -0.105 0.000 0.988 57 Q CA 1.834 57.609 55.803 -0.046 0.000 0.843 57 Q CB -0.129 28.564 28.738 -0.075 0.000 0.908 57 Q HN 0.391 nan 8.270 nan 0.000 0.420 58 Y N 0.403 120.720 120.300 0.027 0.000 2.352 58 Y HA -0.167 4.385 4.550 0.003 0.000 0.292 58 Y C 1.935 177.874 175.900 0.065 0.000 1.136 58 Y CA 1.154 59.275 58.100 0.036 0.000 1.227 58 Y CB -0.034 38.447 38.460 0.035 0.000 0.991 58 Y HN 0.271 nan 8.280 nan 0.000 0.545 59 D N -0.137 120.383 120.400 0.201 0.000 2.104 59 D HA -0.166 4.476 4.640 0.003 0.000 0.194 59 D C 1.972 178.375 176.300 0.171 0.000 0.994 59 D CA 1.536 55.652 54.000 0.194 0.000 0.830 59 D CB 0.059 40.944 40.800 0.142 0.000 0.959 59 D HN 0.266 nan 8.370 nan 0.000 0.452 60 E N 0.156 120.413 120.200 0.096 0.000 2.112 60 E HA -0.110 4.242 4.350 0.003 0.000 0.190 60 E C 1.927 178.553 176.600 0.043 0.000 0.979 60 E CA 0.386 56.828 56.400 0.071 0.000 0.814 60 E CB -0.185 29.532 29.700 0.028 0.000 0.762 60 E HN 0.293 nan 8.360 nan 0.000 0.460 61 K N 1.270 121.666 120.400 -0.006 0.000 2.211 61 K HA -0.160 4.162 4.320 0.003 0.000 0.204 61 K C 1.741 178.327 176.600 -0.023 0.000 1.047 61 K CA 1.226 57.479 56.287 -0.057 0.000 0.935 61 K CB 0.144 32.537 32.500 -0.177 0.000 0.728 61 K HN -0.044 nan 8.250 nan 0.000 0.452 62 K N -0.187 120.224 120.400 0.018 0.000 2.284 62 K HA 0.023 4.345 4.320 0.003 0.000 0.198 62 K C 1.630 178.152 176.600 -0.131 0.000 1.048 62 K CA 0.415 56.638 56.287 -0.107 0.000 0.987 62 K CB 0.217 32.648 32.500 -0.114 0.000 0.800 62 K HN 0.029 nan 8.250 nan 0.000 0.486 63 K N 0.715 121.209 120.400 0.157 0.000 2.163 63 K HA -0.194 4.128 4.320 0.003 0.000 0.210 63 K C -1.089 175.608 176.600 0.161 0.000 1.048 63 K CA 1.658 58.129 56.287 0.306 0.000 0.928 63 K CB -0.998 31.633 32.500 0.217 0.000 0.716 63 K HN 0.102 nan 8.250 nan 0.000 0.459 64 P HA -0.101 nan 4.420 nan 0.000 0.221 64 P C 1.089 178.369 177.300 -0.033 0.000 1.150 64 P CA 0.970 64.077 63.100 0.010 0.000 0.800 64 P CB 0.102 31.793 31.700 -0.015 0.000 0.787 65 L N -3.143 117.994 121.223 -0.144 0.000 2.341 65 L HA -0.006 4.335 4.340 0.003 0.000 0.214 65 L C 1.783 178.545 176.870 -0.179 0.000 1.115 65 L CA 0.948 55.657 54.840 -0.219 0.000 0.820 65 L CB -0.685 41.158 42.059 -0.360 0.000 0.944 65 L HN -0.049 nan 8.230 nan 0.000 0.452 66 F N 0.921 120.906 119.950 0.058 0.000 2.456 66 F HA -0.100 4.429 4.527 0.002 0.000 0.298 66 F C 2.534 178.377 175.800 0.072 0.000 1.104 66 F CA 0.821 58.870 58.000 0.083 0.000 1.435 66 F CB -0.342 38.808 39.000 0.250 0.000 1.078 66 F HN 0.238 nan 8.300 nan 0.000 0.546 67 E N 0.230 120.562 120.200 0.218 0.000 2.170 67 E HA -0.131 4.221 4.350 0.003 0.000 0.191 67 E C 2.058 178.697 176.600 0.064 0.000 0.981 67 E CA 0.729 57.213 56.400 0.141 0.000 0.830 67 E CB -0.380 29.387 29.700 0.112 0.000 0.775 67 E HN 0.308 nan 8.360 nan 0.000 0.470 68 K N 1.169 121.584 120.400 0.025 0.000 2.103 68 K HA -0.088 4.233 4.320 0.003 0.000 0.204 68 K C 2.467 179.040 176.600 -0.046 0.000 1.052 68 K CA 0.822 57.097 56.287 -0.019 0.000 0.945 68 K CB -0.001 32.474 32.500 -0.041 0.000 0.722 68 K HN 0.024 nan 8.250 nan 0.000 0.443 69 R N 0.811 121.285 120.500 -0.043 0.000 2.081 69 R HA -0.148 4.194 4.340 0.003 0.000 0.235 69 R C 1.184 177.415 176.300 -0.115 0.000 1.131 69 R CA 1.871 57.910 56.100 -0.102 0.000 0.960 69 R CB -0.201 30.048 30.300 -0.084 0.000 0.856 69 R HN 0.233 nan 8.270 nan 0.000 0.436 70 D N 0.687 121.076 120.400 -0.018 0.000 2.182 70 D HA -0.159 4.482 4.640 0.003 0.000 0.201 70 D C 1.647 177.926 176.300 -0.035 0.000 0.986 70 D CA 1.234 55.240 54.000 0.010 0.000 0.847 70 D CB -0.000 40.859 40.800 0.099 0.000 0.942 70 D HN 0.500 nan 8.370 nan 0.000 0.467 71 E N 0.371 120.545 120.200 -0.043 0.000 2.047 71 E HA -0.104 4.247 4.350 0.003 0.000 0.191 71 E C 2.420 178.960 176.600 -0.100 0.000 0.987 71 E CA 0.418 56.788 56.400 -0.049 0.000 0.799 71 E CB -0.014 29.663 29.700 -0.038 0.000 0.752 71 E HN 0.288 nan 8.360 nan 0.000 0.449 72 I N 1.336 121.817 120.570 -0.148 0.000 2.208 72 I HA -0.299 3.873 4.170 0.003 0.000 0.245 72 I C 2.394 178.330 176.117 -0.301 0.000 1.097 72 I CA 1.165 62.337 61.300 -0.212 0.000 1.363 72 I CB -0.267 37.583 38.000 -0.251 0.000 1.051 72 I HN 0.101 nan 8.210 nan 0.000 0.413 73 I N 0.227 120.577 120.570 -0.367 0.000 2.208 73 I HA -0.341 3.831 4.170 0.003 0.000 0.245 73 I C 2.505 178.486 176.117 -0.227 0.000 1.097 73 I CA 1.536 62.545 61.300 -0.486 0.000 1.363 73 I CB -0.489 37.265 38.000 -0.410 0.000 1.051 73 I HN 0.337 nan 8.210 nan 0.000 0.413 74 Q N 0.811 120.550 119.800 -0.101 0.000 2.167 74 Q HA -0.168 4.173 4.340 0.003 0.000 0.202 74 Q C 1.707 177.687 176.000 -0.034 0.000 0.970 74 Q CA 1.092 56.884 55.803 -0.018 0.000 0.855 74 Q CB -0.091 28.652 28.738 0.009 0.000 0.911 74 Q HN 0.499 nan 8.270 nan 0.000 0.438 75 K N 0.607 120.959 120.400 -0.080 0.000 2.487 75 K HA 0.119 4.440 4.320 0.003 0.000 0.192 75 K C 0.437 176.992 176.600 -0.076 0.000 1.027 75 K CA 0.187 56.434 56.287 -0.067 0.000 1.054 75 K CB 0.189 32.645 32.500 -0.075 0.000 0.824 75 K HN 0.222 nan 8.250 nan 0.000 0.510 76 I N 0.556 121.063 120.570 -0.105 0.000 2.448 76 I HA 0.291 4.463 4.170 0.003 0.000 0.281 76 I C -2.773 173.348 176.117 0.006 0.000 1.027 76 I CA -2.759 58.489 61.300 -0.085 0.000 1.111 76 I CB 1.463 39.326 38.000 -0.229 0.000 1.236 76 I HN -0.193 nan 8.210 nan 0.000 0.452 77 P HA -0.028 nan 4.420 nan 0.000 0.243 77 P C 0.678 178.052 177.300 0.123 0.000 1.107 77 P CA 1.257 64.407 63.100 0.083 0.000 0.848 77 P CB -0.108 31.637 31.700 0.075 0.000 0.771 78 G N 3.166 112.043 108.800 0.128 0.000 2.338 78 G HA2 -0.333 3.629 3.960 0.003 0.000 0.296 78 G HA3 -0.333 3.629 3.960 0.003 0.000 0.296 78 G C 0.484 175.495 174.900 0.185 0.000 1.040 78 G CA 0.097 45.286 45.100 0.148 0.000 1.004 78 G HN 0.476 nan 8.290 nan 0.000 0.509 79 F N -0.552 119.390 119.950 -0.013 0.000 2.010 79 F HA 0.027 4.556 4.527 0.003 0.000 0.296 79 F C 2.433 178.199 175.800 -0.057 0.000 1.146 79 F CA 2.163 60.056 58.000 -0.177 0.000 1.181 79 F CB -0.624 38.085 39.000 -0.484 0.000 0.965 79 F HN 0.298 nan 8.300 nan 0.000 0.480 80 W N 0.424 121.590 121.300 -0.224 0.000 2.296 80 W HA -0.267 4.394 4.660 0.002 0.000 0.296 80 W C 2.447 178.867 176.519 -0.165 0.000 1.220 80 W CA 1.310 58.473 57.345 -0.304 0.000 1.223 80 W CB -0.571 28.863 29.460 -0.043 0.000 1.139 80 W HN 0.224 nan 8.180 nan 0.000 0.534 81 A N -0.581 122.357 122.820 0.198 0.000 2.119 81 A HA -0.066 4.256 4.320 0.003 0.000 0.216 81 A C 1.519 179.168 177.584 0.108 0.000 1.152 81 A CA 0.992 53.137 52.037 0.179 0.000 0.708 81 A CB -0.387 18.722 19.000 0.182 0.000 0.805 81 A HN 0.263 nan 8.150 nan 0.000 0.460 82 N N -1.092 117.644 118.700 0.060 0.000 2.203 82 N HA 0.043 4.785 4.740 0.003 0.000 0.207 82 N C 0.541 176.075 175.510 0.041 0.000 1.130 82 N CA 0.707 53.796 53.050 0.065 0.000 0.861 82 N CB 0.724 39.285 38.487 0.124 0.000 1.005 82 N HN 0.371 nan 8.380 nan 0.000 0.507 83 T N 0.190 114.725 114.554 -0.032 0.000 3.056 83 T HA 0.249 4.600 4.350 0.003 0.000 0.243 83 T C 2.105 176.847 174.700 0.069 0.000 0.995 83 T CA -0.025 62.070 62.100 -0.008 0.000 1.091 83 T CB 0.595 69.293 68.868 -0.284 0.000 0.990 83 T HN -0.009 nan 8.240 nan 0.000 0.464 84 L N 1.026 122.302 121.223 0.088 0.000 2.005 84 L HA 0.059 4.401 4.340 0.003 0.000 0.207 84 L C 2.751 179.660 176.870 0.066 0.000 1.072 84 L CA 1.368 56.243 54.840 0.059 0.000 0.744 84 L CB -0.456 41.648 42.059 0.074 0.000 0.895 84 L HN 0.103 nan 8.230 nan 0.000 0.433 85 R N 0.646 121.196 120.500 0.083 0.000 2.193 85 R HA -0.191 4.151 4.340 0.003 0.000 0.229 85 R C 1.910 178.256 176.300 0.077 0.000 1.110 85 R CA 1.107 57.254 56.100 0.078 0.000 0.988 85 R CB 0.053 30.399 30.300 0.077 0.000 0.871 85 R HN -0.013 nan 8.270 nan 0.000 0.458 86 K N -0.055 120.398 120.400 0.089 0.000 2.444 86 K HA -0.065 4.257 4.320 0.003 0.000 0.193 86 K C -0.609 176.092 176.600 0.168 0.000 1.024 86 K CA 0.172 56.523 56.287 0.106 0.000 1.077 86 K CB -0.287 32.276 32.500 0.106 0.000 0.833 86 K HN 0.198 nan 8.250 nan 0.000 0.517 87 H N 1.218 120.306 119.070 0.030 0.000 3.086 87 H HA 0.192 4.749 4.556 0.003 0.000 0.265 87 H C -2.345 173.020 175.328 0.062 0.000 1.092 87 H CA -2.264 53.776 56.048 -0.014 0.000 1.487 87 H CB 0.262 29.896 29.762 -0.213 0.000 1.514 87 H HN -0.037 nan 8.280 nan 0.000 0.497 88 P HA -0.131 nan 4.420 nan 0.000 0.255 88 P C -0.260 176.930 177.300 -0.184 0.000 1.141 88 P CA 1.669 64.659 63.100 -0.184 0.000 0.767 88 P CB -0.121 31.482 31.700 -0.162 0.000 0.726 89 A N 1.698 124.486 122.820 -0.053 0.000 6.596 89 A HA 0.077 4.399 4.320 0.003 0.000 0.279 89 A C 1.674 179.289 177.584 0.052 0.000 2.046 89 A CA 1.880 53.916 52.037 -0.002 0.000 0.800 89 A CB -1.809 17.189 19.000 -0.005 0.000 1.077 89 A HN 1.379 nan 8.150 nan 0.000 0.403 90 L N -2.800 118.458 121.223 0.059 0.000 3.730 90 L HA -0.187 4.155 4.340 0.003 0.000 0.053 90 L C 1.688 178.599 176.870 0.068 0.000 4.266 90 L CA 3.291 58.177 54.840 0.076 0.000 0.726 90 L CB -2.079 nan 42.059 nan 0.000 3.467 90 L HN 2.590 nan 8.230 nan 0.000 0.870 91 S N 1.260 117.026 115.700 0.111 0.000 2.464 91 S HA 0.545 5.017 4.470 0.003 0.000 0.313 91 S C 0.569 175.215 174.600 0.077 0.000 1.078 91 S CA 0.399 58.640 58.200 0.069 0.000 1.096 91 S CB 0.308 63.529 63.200 0.035 0.000 1.032 91 S HN 1.375 nan 8.310 nan 0.000 0.498 92 D N 2.492 122.927 120.400 0.058 0.000 2.425 92 D HA -0.116 4.526 4.640 0.003 0.000 0.724 92 D C 0.370 176.695 176.300 0.043 0.000 0.518 92 D CA -0.066 53.964 54.000 0.050 0.000 1.232 92 D CB -0.718 40.106 40.800 0.039 0.000 1.282 92 D HN 0.562 nan 8.370 nan 0.000 0.336 93 I N 1.146 121.740 120.570 0.041 0.000 3.850 93 I HA 0.446 4.618 4.170 0.003 0.000 0.333 93 I C 0.365 176.507 176.117 0.042 0.000 1.511 93 I CA -0.718 60.603 61.300 0.036 0.000 1.199 93 I CB 0.838 38.856 38.000 0.030 0.000 1.217 93 I HN -0.102 nan 8.210 nan 0.000 0.423 94 V N 2.152 122.099 119.914 0.054 0.000 2.743 94 V HA 0.516 4.638 4.120 0.003 0.000 0.301 94 V C -2.049 174.084 176.094 0.065 0.000 1.057 94 V CA -1.862 60.479 62.300 0.069 0.000 1.006 94 V CB 1.640 33.519 31.823 0.092 0.000 1.024 94 V HN 0.148 nan 8.190 nan 0.000 0.473 95 P HA 0.077 nan 4.420 nan 0.000 0.265 95 P C 0.291 177.620 177.300 0.048 0.000 1.187 95 P CA 0.190 63.315 63.100 0.042 0.000 0.766 95 P CB 0.425 32.141 31.700 0.027 0.000 0.820 96 E N 1.731 121.949 120.200 0.031 0.000 2.150 96 E HA -0.151 4.200 4.350 0.003 0.000 0.193 96 E C 0.957 177.574 176.600 0.027 0.000 0.985 96 E CA 1.285 57.705 56.400 0.033 0.000 0.814 96 E CB -0.456 29.256 29.700 0.021 0.000 0.752 96 E HN 0.549 nan 8.360 nan 0.000 0.466 97 D N 0.497 120.899 120.400 0.002 0.000 2.384 97 D HA -0.106 4.536 4.640 0.003 0.000 0.222 97 D C 1.640 177.920 176.300 -0.033 0.000 0.976 97 D CA 0.385 54.369 54.000 -0.027 0.000 0.915 97 D CB 0.252 41.015 40.800 -0.061 0.000 0.896 97 D HN 0.188 nan 8.370 nan 0.000 0.523 98 I N 1.112 121.699 120.570 0.028 0.000 2.400 98 I HA -0.151 4.021 4.170 0.003 0.000 0.248 98 I C 1.521 177.736 176.117 0.164 0.000 1.109 98 I CA 0.882 62.245 61.300 0.104 0.000 1.425 98 I CB -0.625 37.510 38.000 0.226 0.000 1.094 98 I HN -0.156 nan 8.210 nan 0.000 0.425 99 D N 1.678 122.157 120.400 0.132 0.000 2.158 99 D HA -0.203 4.439 4.640 0.003 0.000 0.197 99 D C 1.964 178.333 176.300 0.115 0.000 0.995 99 D CA 0.996 55.076 54.000 0.134 0.000 0.846 99 D CB -0.103 40.749 40.800 0.088 0.000 0.941 99 D HN 0.179 nan 8.370 nan 0.000 0.456 100 I N 1.233 121.845 120.570 0.071 0.000 3.102 100 I HA -0.145 4.026 4.170 0.003 0.000 0.278 100 I C 1.961 178.149 176.117 0.119 0.000 1.316 100 I CA 0.602 61.940 61.300 0.063 0.000 1.425 100 I CB -1.548 36.477 38.000 0.042 0.000 1.073 100 I HN 0.177 nan 8.210 nan 0.000 0.503 101 L N 1.798 123.113 121.223 0.153 0.000 1.994 101 L HA -0.114 4.227 4.340 0.003 0.000 0.208 101 L C 1.583 178.679 176.870 0.376 0.000 1.071 101 L CA 1.572 56.581 54.840 0.281 0.000 0.745 101 L CB -1.914 40.529 42.059 0.641 0.000 0.892 101 L HN 0.352 nan 8.230 nan 0.000 0.431 102 N N 0.516 119.386 118.700 0.283 0.000 2.765 102 N HA -0.273 4.468 4.740 0.003 0.000 0.315 102 N C 0.114 175.666 175.510 0.070 0.000 1.194 102 N CA 0.962 54.140 53.050 0.214 0.000 1.147 102 N CB -1.289 37.264 38.487 0.110 0.000 1.389 102 N HN 0.730 nan 8.380 nan 0.000 0.551 103 H N -0.862 118.433 119.070 0.376 0.000 3.182 103 H HA 0.124 4.682 4.556 0.002 0.000 0.254 103 H C -0.123 175.564 175.328 0.599 0.000 1.197 103 H CA -0.625 55.630 56.048 0.345 0.000 1.061 103 H CB 0.510 30.399 29.762 0.212 0.000 1.722 103 H HN 0.201 nan 8.280 nan 0.000 0.662 104 L N 3.029 124.695 121.223 0.738 0.000 2.382 104 L HA 0.034 4.376 4.340 0.003 0.000 0.259 104 L C 1.546 178.615 176.870 0.332 0.000 1.291 104 L CA 0.308 55.450 54.840 0.504 0.000 1.176 104 L CB -0.388 41.930 42.059 0.433 0.000 1.373 104 L HN 0.041 nan 8.230 nan 0.000 0.426 105 V N 3.004 123.091 119.914 0.289 0.000 2.688 105 V HA -0.089 4.032 4.120 0.003 0.000 0.256 105 V C 0.975 177.201 176.094 0.220 0.000 1.084 105 V CA 1.677 64.120 62.300 0.238 0.000 1.103 105 V CB -0.454 31.486 31.823 0.195 0.000 0.688 105 V HN 0.837 nan 8.190 nan 0.000 0.480 106 K N -0.543 119.942 120.400 0.142 0.000 2.551 106 K HA 0.549 4.871 4.320 0.003 0.000 0.269 106 K C -1.862 174.687 176.600 -0.086 0.000 0.949 106 K CA -0.779 55.592 56.287 0.140 0.000 0.849 106 K CB 2.041 34.599 32.500 0.097 0.000 1.411 106 K HN 0.177 nan 8.250 nan 0.000 0.432 107 L N 3.113 124.284 121.223 -0.086 0.000 2.568 107 L HA 0.434 4.776 4.340 0.003 0.000 0.262 107 L C -1.941 174.930 176.870 0.003 0.000 0.980 107 L CA -0.447 54.114 54.840 -0.465 0.000 0.882 107 L CB 1.493 42.692 42.059 -1.433 0.000 1.198 107 L HN 0.664 nan 8.230 nan 0.000 0.425 108 D N 5.048 125.414 120.400 -0.056 0.000 2.440 108 D HA 0.312 4.954 4.640 0.003 0.000 0.239 108 D C -1.138 174.919 176.300 -0.405 0.000 1.084 108 D CA -0.124 53.874 54.000 -0.002 0.000 0.843 108 D CB 2.000 42.826 40.800 0.044 0.000 1.097 108 D HN 0.540 nan 8.370 nan 0.000 0.531 109 L N 3.532 124.083 121.223 -1.120 0.000 2.275 109 L HA 0.456 4.797 4.340 0.003 0.000 0.288 109 L C -0.157 176.186 176.870 -0.877 0.000 1.046 109 L CA -0.569 53.614 54.840 -1.095 0.000 0.805 109 L CB 0.826 41.966 42.059 -1.532 0.000 1.193 109 L HN 0.221 nan 8.230 nan 0.000 0.426 110 K N 4.222 124.336 120.400 -0.476 0.000 2.319 110 K HA 0.163 4.485 4.320 0.003 0.000 0.237 110 K C -0.521 175.920 176.600 -0.265 0.000 1.113 110 K CA -0.593 55.508 56.287 -0.311 0.000 1.072 110 K CB 0.098 32.495 32.500 -0.171 0.000 1.734 110 K HN 0.686 nan 8.250 nan 0.000 0.429 111 D N 2.167 122.375 120.400 -0.319 0.000 2.357 111 D HA 0.195 4.837 4.640 0.003 0.000 0.242 111 D C 1.093 177.328 176.300 -0.108 0.000 1.153 111 D CA 1.557 55.428 54.000 -0.214 0.000 0.918 111 D CB 0.829 41.497 40.800 -0.220 0.000 1.181 111 D HN 0.776 nan 8.370 nan 0.000 0.435 112 N N 1.201 119.860 118.700 -0.069 0.000 3.477 112 N HA -0.261 4.481 4.740 0.003 0.000 0.231 112 N C 1.256 176.751 175.510 -0.025 0.000 0.193 112 N CA 1.097 54.132 53.050 -0.026 0.000 3.689 112 N CB -1.683 nan 38.487 nan 0.000 1.177 112 N HN 0.674 nan 8.380 nan 0.000 0.240 113 M N 0.602 120.186 119.600 -0.026 0.000 2.612 113 M HA -0.152 4.330 4.480 0.003 0.000 0.194 113 M C -0.228 176.078 176.300 0.009 0.000 0.530 113 M CA 1.817 57.107 55.300 -0.017 0.000 0.548 113 M CB -2.373 30.203 32.600 -0.041 0.000 2.013 113 M HN 1.697 nan 8.290 nan 0.000 0.711 114 D N 0.438 120.849 120.400 0.017 0.000 6.013 114 D HA -0.035 4.607 4.640 0.003 0.000 0.242 114 D C 0.257 176.583 176.300 0.043 0.000 1.609 114 D CA 2.527 56.546 54.000 0.032 0.000 1.473 114 D CB -0.679 40.142 40.800 0.034 0.000 0.711 114 D HN 1.075 nan 8.370 nan 0.000 0.388 115 N N 2.860 121.589 118.700 0.049 0.000 4.064 115 N HA -0.166 4.576 4.740 0.003 0.000 0.320 115 N C 1.023 176.577 175.510 0.073 0.000 2.114 115 N CA 1.918 55.005 53.050 0.061 0.000 3.132 115 N CB -0.846 nan 38.487 nan 0.000 0.250 115 N HN 1.591 nan 8.380 nan 0.000 0.872 116 N N -0.794 117.952 118.700 0.078 0.000 2.972 116 N HA -0.149 4.593 4.740 0.003 0.000 0.225 116 N C 0.767 176.301 175.510 0.041 0.000 0.883 116 N CA 2.815 55.919 53.050 0.091 0.000 1.010 116 N CB -1.400 37.194 38.487 0.179 0.000 1.052 116 N HN 2.812 nan 8.380 nan 0.000 0.598 117 G N 0.272 109.084 108.800 0.020 0.000 2.342 117 G HA2 -0.251 3.710 3.960 0.003 0.000 0.267 117 G HA3 -0.251 3.710 3.960 0.003 0.000 0.267 117 G C 0.803 175.674 174.900 -0.047 0.000 0.922 117 G CA 1.174 46.265 45.100 -0.015 0.000 1.342 117 G HN 1.016 nan 8.290 nan 0.000 0.430 118 S N 0.105 115.763 115.700 -0.072 0.000 2.460 118 S HA 0.491 4.962 4.470 0.003 0.000 0.226 118 S C 1.714 176.201 174.600 -0.188 0.000 1.057 118 S CA 1.196 59.298 58.200 -0.163 0.000 0.948 118 S CB -0.586 62.491 63.200 -0.206 0.000 0.822 118 S HN 2.420 nan 8.310 nan 0.000 0.512 119 Y N 2.013 122.224 120.300 -0.148 0.000 2.532 119 Y HA -0.093 4.458 4.550 0.003 0.000 0.360 119 Y C -0.017 175.792 175.900 -0.152 0.000 1.688 119 Y CA 0.169 58.176 58.100 -0.155 0.000 1.418 119 Y CB -1.671 nan 38.460 nan 0.000 2.036 119 Y HN 0.977 nan 8.280 nan 0.000 0.267 120 K N 3.107 123.424 120.400 -0.138 0.000 2.535 120 K HA 0.858 5.179 4.320 0.003 0.000 0.250 120 K C -1.148 175.394 176.600 -0.096 0.000 0.948 120 K CA -0.482 55.754 56.287 -0.085 0.000 0.796 120 K CB 2.449 34.914 32.500 -0.058 0.000 1.216 120 K HN 0.971 nan 8.250 nan 0.000 0.432 121 I N 2.048 122.612 120.570 -0.009 0.000 2.664 121 I HA 0.389 4.561 4.170 0.003 0.000 0.308 121 I C -0.421 175.767 176.117 0.119 0.000 0.984 121 I CA -0.947 60.346 61.300 -0.010 0.000 1.213 121 I CB 2.316 40.365 38.000 0.082 0.000 1.379 121 I HN 0.738 nan 8.210 nan 0.000 0.501 122 T N 3.654 118.240 114.554 0.053 0.000 2.952 122 T HA 0.527 4.879 4.350 0.003 0.000 0.305 122 T C -0.995 173.749 174.700 0.074 0.000 1.064 122 T CA -0.426 61.756 62.100 0.136 0.000 1.008 122 T CB 1.230 70.100 68.868 0.004 0.000 1.078 122 T HN 0.092 nan 8.240 nan 0.000 0.459 123 F N 2.258 122.121 119.950 -0.145 0.000 2.445 123 F HA 0.580 5.108 4.527 0.003 0.000 0.348 123 F C -0.068 175.449 175.800 -0.473 0.000 1.125 123 F CA -1.309 56.483 58.000 -0.345 0.000 0.983 123 F CB 0.929 39.734 39.000 -0.325 0.000 1.198 123 F HN 0.357 nan 8.300 nan 0.000 0.436 124 I N 4.270 124.658 120.570 -0.303 0.000 2.359 124 I HA 0.388 4.560 4.170 0.003 0.000 0.294 124 I C -0.620 175.342 176.117 -0.258 0.000 0.987 124 I CA -0.387 60.790 61.300 -0.204 0.000 1.225 124 I CB 1.051 39.021 38.000 -0.050 0.000 1.366 124 I HN 0.347 nan 8.210 nan 0.000 0.466 125 F N 2.219 122.257 119.950 0.146 0.000 2.611 125 F HA 0.654 5.182 4.527 0.002 0.000 0.374 125 F C 1.256 177.125 175.800 0.114 0.000 1.110 125 F CA -0.639 57.459 58.000 0.162 0.000 1.090 125 F CB 1.117 40.217 39.000 0.166 0.000 1.388 125 F HN 0.393 nan 8.300 nan 0.000 0.501 126 G N -1.179 107.833 108.800 0.354 0.000 2.799 126 G HA2 0.162 4.124 3.960 0.003 0.000 0.201 126 G HA3 0.162 4.124 3.960 0.003 0.000 0.201 126 G C -0.495 174.445 174.900 0.068 0.000 1.142 126 G CA 0.030 45.239 45.100 0.183 0.000 0.910 126 G HN 0.282 nan 8.290 nan 0.000 0.710 127 E N 1.276 121.459 120.200 -0.028 0.000 2.325 127 E HA 0.288 4.640 4.350 0.003 0.000 0.248 127 E C 0.094 176.591 176.600 -0.172 0.000 0.912 127 E CA -0.375 55.931 56.400 -0.157 0.000 0.782 127 E CB 1.893 31.379 29.700 -0.356 0.000 1.264 127 E HN 0.236 nan 8.360 nan 0.000 0.417 128 K N 1.697 122.042 120.400 -0.092 0.000 1.987 128 K HA -0.257 4.064 4.320 0.003 0.000 0.232 128 K C 1.390 177.942 176.600 -0.080 0.000 1.003 128 K CA 1.977 58.222 56.287 -0.070 0.000 1.066 128 K CB -0.320 32.153 32.500 -0.045 0.000 0.718 128 K HN 0.520 nan 8.250 nan 0.000 0.477 129 A N 0.936 123.723 122.820 -0.054 0.000 4.510 129 A HA -0.351 3.970 4.320 0.003 0.000 0.257 129 A C 1.344 178.919 177.584 -0.016 0.000 0.737 129 A CA 2.729 54.741 52.037 -0.041 0.000 1.045 129 A CB -1.395 17.559 19.000 -0.075 0.000 0.980 129 A HN 0.650 nan 8.150 nan 0.000 0.628 130 K N -2.104 118.295 120.400 -0.002 0.000 2.614 130 K HA 0.319 4.640 4.320 0.003 0.000 0.192 130 K C -0.462 176.242 176.600 0.173 0.000 1.398 130 K CA 0.342 56.668 56.287 0.065 0.000 1.074 130 K CB 0.306 32.809 32.500 0.005 0.000 1.182 130 K HN 0.498 nan 8.250 nan 0.000 0.604 131 E N 0.547 120.790 120.200 0.072 0.000 2.311 131 E HA 0.207 4.559 4.350 0.003 0.000 0.281 131 E C -0.818 175.823 176.600 0.069 0.000 0.905 131 E CA -0.544 55.874 56.400 0.030 0.000 0.778 131 E CB 1.307 30.958 29.700 -0.082 0.000 1.240 131 E HN -0.085 nan 8.360 nan 0.000 0.410 132 F N 3.337 123.235 119.950 -0.087 0.000 2.026 132 F HA -0.082 4.447 4.527 0.004 0.000 0.296 132 F C 1.018 176.787 175.800 -0.051 0.000 1.133 132 F CA 1.391 59.353 58.000 -0.062 0.000 1.188 132 F CB 0.325 39.281 39.000 -0.073 0.000 0.968 132 F HN 0.437 nan 8.300 nan 0.000 0.476 133 M N 0.526 120.125 119.600 -0.002 0.000 2.294 133 M HA 0.359 4.841 4.480 0.003 0.000 0.335 133 M C 0.275 176.579 176.300 0.006 0.000 1.079 133 M CA -0.644 54.611 55.300 -0.075 0.000 0.982 133 M CB 1.255 33.833 32.600 -0.037 0.000 1.651 133 M HN 0.005 nan 8.290 nan 0.000 0.437 134 E N 3.781 124.009 120.200 0.047 0.000 1.987 134 E HA 0.166 4.518 4.350 0.003 0.000 0.198 134 E C -1.739 174.973 176.600 0.187 0.000 0.968 134 E CA 0.408 56.933 56.400 0.208 0.000 0.867 134 E CB -2.338 27.483 29.700 0.203 0.000 0.819 134 E HN 0.615 nan 8.360 nan 0.000 0.516 135 P HA -0.109 nan 4.420 nan 0.000 0.257 135 P C -0.301 176.994 177.300 -0.007 0.000 1.144 135 P CA 1.076 64.190 63.100 0.023 0.000 0.761 135 P CB 0.157 31.864 31.700 0.011 0.000 0.734 136 L N 3.709 124.909 121.223 -0.039 0.000 2.319 136 L HA 0.721 5.063 4.340 0.003 0.000 0.267 136 L C 0.715 177.580 176.870 -0.008 0.000 1.011 136 L CA -0.554 54.175 54.840 -0.184 0.000 0.818 136 L CB 2.251 43.953 42.059 -0.594 0.000 1.316 136 L HN 0.397 nan 8.230 nan 0.000 0.432 137 T N 0.173 114.743 114.554 0.028 0.000 2.942 137 T HA 0.665 5.017 4.350 0.003 0.000 0.327 137 T C -1.103 173.705 174.700 0.179 0.000 1.360 137 T CA -0.724 61.471 62.100 0.159 0.000 1.055 137 T CB 2.095 71.005 68.868 0.072 0.000 1.261 137 T HN 0.587 nan 8.240 nan 0.000 0.485 138 L N 1.740 123.061 121.223 0.163 0.000 2.482 138 L HA 0.859 5.201 4.340 0.003 0.000 0.263 138 L C -1.688 175.186 176.870 0.008 0.000 0.957 138 L CA -0.762 54.097 54.840 0.031 0.000 0.836 138 L CB 1.818 43.781 42.059 -0.159 0.000 1.324 138 L HN 0.735 nan 8.230 nan 0.000 0.406 139 V N 3.047 122.951 119.914 -0.016 0.000 3.096 139 V HA 0.700 4.822 4.120 0.003 0.000 0.319 139 V C -0.528 175.502 176.094 -0.106 0.000 1.103 139 V CA -0.792 61.479 62.300 -0.048 0.000 1.016 139 V CB 1.911 33.747 31.823 0.022 0.000 1.090 139 V HN 0.729 nan 8.190 nan 0.000 0.449 140 K N 0.020 120.237 120.400 -0.305 0.000 2.443 140 K HA 0.622 4.944 4.320 0.003 0.000 0.251 140 K C -1.043 175.122 176.600 -0.725 0.000 0.972 140 K CA -0.311 55.798 56.287 -0.296 0.000 0.833 140 K CB 2.320 34.722 32.500 -0.163 0.000 1.317 140 K HN 0.926 nan 8.250 nan 0.000 0.441 141 H N -0.381 118.637 119.070 -0.086 0.000 4.458 141 H HA 0.231 4.789 4.556 0.003 0.000 0.108 141 H C -0.060 175.021 175.328 -0.411 0.000 1.256 141 H CA 0.460 56.431 56.048 -0.127 0.000 0.987 141 H CB -0.282 29.482 29.762 0.003 0.000 1.141 141 H HN 0.292 nan 8.280 nan 0.000 0.166 142 V N 0.633 120.287 119.914 -0.434 0.000 3.440 142 V HA -0.170 3.952 4.120 0.003 0.000 0.377 142 V C 1.268 176.923 176.094 -0.732 0.000 2.191 142 V CA 2.227 64.198 62.300 -0.549 0.000 2.193 142 V CB -1.855 29.824 31.823 -0.239 0.000 1.831 142 V HN 1.500 nan 8.190 nan 0.000 0.510 143 T N -0.492 113.829 114.554 -0.388 0.000 3.318 143 T HA -0.239 4.113 4.350 0.003 0.000 0.413 143 T C -0.188 174.439 174.700 -0.121 0.000 0.771 143 T CA 1.525 63.505 62.100 -0.200 0.000 2.056 143 T CB -1.525 67.278 68.868 -0.107 0.000 1.684 143 T HN 1.245 nan 8.240 nan 0.000 0.610 144 F N 1.705 121.668 119.950 0.022 0.000 2.727 144 F HA 0.445 4.974 4.527 0.003 0.000 0.349 144 F C 1.527 177.336 175.800 0.015 0.000 1.172 144 F CA 0.193 58.205 58.000 0.021 0.000 1.355 144 F CB -1.437 37.574 39.000 0.018 0.000 1.546 144 F HN 1.054 nan 8.300 nan 0.000 0.596 151 V N -1.849 118.086 119.914 0.035 0.000 5.995 151 V HA 0.673 4.794 4.120 0.003 0.000 0.094 151 V C 1.675 177.805 176.094 0.060 0.000 1.062 151 V CA 1.278 63.686 62.300 0.180 0.000 0.844 151 V CB -0.380 31.491 31.823 0.081 0.000 1.188 151 V HN 1.561 nan 8.190 nan 0.000 0.695 152 V N -0.308 119.581 119.914 -0.041 0.000 0.690 152 V HA -0.537 3.585 4.120 0.003 0.000 0.092 152 V C 1.396 177.450 176.094 -0.067 0.000 0.791 152 V CA 3.957 66.206 62.300 -0.086 0.000 3.101 152 V CB -1.233 30.552 31.823 -0.063 0.000 0.196 152 V HN 2.647 nan 8.190 nan 0.000 0.102 153 E N -2.559 117.619 120.200 -0.036 0.000 4.086 153 E HA -0.278 4.073 4.350 0.003 0.000 0.363 153 E C 0.509 177.096 176.600 -0.022 0.000 0.616 153 E CA 2.202 58.593 56.400 -0.014 0.000 1.293 153 E CB -2.307 27.403 29.700 0.017 0.000 1.747 153 E HN 2.345 nan 8.360 nan 0.000 0.405 154 C N 2.026 121.297 119.300 -0.050 0.000 2.106 154 C HA 0.079 4.540 4.460 0.003 0.000 0.402 154 C C 2.246 177.221 174.990 -0.025 0.000 1.548 154 C CA 1.297 60.312 59.018 -0.005 0.000 1.432 154 C CB -1.029 nan 27.740 nan 0.000 2.584 154 C HN 0.464 nan 8.230 nan 0.000 0.604 155 T N 3.461 117.982 114.554 -0.054 0.000 2.751 155 T HA -0.129 4.223 4.350 0.003 0.000 0.268 155 T C 1.270 175.883 174.700 -0.145 0.000 1.045 155 T CA 1.725 63.746 62.100 -0.132 0.000 1.142 155 T CB -0.214 68.506 68.868 -0.247 0.000 0.851 155 T HN 0.926 nan 8.240 nan 0.000 0.474 156 R N 0.458 120.859 120.500 -0.165 0.000 2.532 156 R HA -0.117 4.225 4.340 0.003 0.000 0.317 156 R C -0.650 175.514 176.300 -0.227 0.000 1.026 156 R CA -0.051 55.953 56.100 -0.160 0.000 0.846 156 R CB -1.735 28.510 30.300 -0.092 0.000 2.375 156 R HN 0.488 nan 8.270 nan 0.000 0.497 157 I N 1.887 122.216 120.570 -0.403 0.000 2.677 157 I HA 0.195 4.367 4.170 0.003 0.000 0.305 157 I C 1.391 177.287 176.117 -0.367 0.000 0.988 157 I CA -0.288 60.733 61.300 -0.465 0.000 1.260 157 I CB 0.993 38.514 38.000 -0.800 0.000 1.410 157 I HN 0.428 nan 8.210 nan 0.000 0.523 158 K N 3.955 124.219 120.400 -0.226 0.000 2.166 158 K HA 0.040 4.362 4.320 0.003 0.000 0.201 158 K C -0.829 175.829 176.600 0.097 0.000 1.052 158 K CA 0.454 56.678 56.287 -0.105 0.000 0.969 158 K CB -0.078 32.288 32.500 -0.224 0.000 0.761 158 K HN 0.527 nan 8.250 nan 0.000 0.459 159 W N 2.321 123.614 121.300 -0.011 0.000 3.082 159 W HA -0.181 4.480 4.660 0.003 0.000 0.452 159 W C -0.060 176.441 176.519 -0.029 0.000 1.852 159 W CA -0.233 57.095 57.345 -0.028 0.000 0.460 159 W CB -1.002 28.434 29.460 -0.041 0.000 2.859 159 W HN 0.094 nan 8.180 nan 0.000 0.418 160 K N 3.207 123.738 120.400 0.217 0.000 2.550 160 K HA -0.100 4.222 4.320 0.003 0.000 0.280 160 K C 1.540 178.188 176.600 0.079 0.000 0.987 160 K CA 0.980 57.336 56.287 0.114 0.000 1.048 160 K CB 0.539 33.086 32.500 0.079 0.000 0.879 160 K HN 0.274 nan 8.250 nan 0.000 0.491 161 E N 2.203 122.430 120.200 0.046 0.000 2.507 161 E HA -0.318 4.033 4.350 0.003 0.000 0.243 161 E C 1.603 178.199 176.600 -0.007 0.000 0.925 161 E CA 2.357 58.768 56.400 0.018 0.000 1.067 161 E CB -1.019 28.686 29.700 0.007 0.000 1.075 161 E HN 0.912 nan 8.360 nan 0.000 0.528 162 G N 0.753 109.539 108.800 -0.022 0.000 2.448 162 G HA2 -0.188 3.774 3.960 0.003 0.000 0.218 162 G HA3 -0.188 3.774 3.960 0.003 0.000 0.218 162 G C 1.007 175.854 174.900 -0.090 0.000 1.135 162 G CA 0.341 45.411 45.100 -0.050 0.000 0.784 162 G HN 0.157 nan 8.290 nan 0.000 0.543 163 K N 1.108 121.458 120.400 -0.084 0.000 3.077 163 K HA 0.015 4.337 4.320 0.003 0.000 0.269 163 K C 0.005 176.428 176.600 -0.295 0.000 0.973 163 K CA -0.265 55.941 56.287 -0.135 0.000 1.162 163 K CB -0.353 32.101 32.500 -0.077 0.000 1.079 163 K HN 0.300 nan 8.250 nan 0.000 0.456 164 N N 1.459 119.922 118.700 -0.395 0.000 2.434 164 N HA 0.115 4.856 4.740 0.003 0.000 0.272 164 N C -2.733 172.369 175.510 -0.681 0.000 1.040 164 N CA -1.823 50.734 53.050 -0.822 0.000 0.956 164 N CB 0.920 38.969 38.487 -0.729 0.000 1.108 164 N HN -0.196 nan 8.380 nan 0.000 0.481 165 P HA 0.144 nan 4.420 nan 0.000 0.264 165 P C -1.185 175.926 177.300 -0.315 0.000 1.236 165 P CA 0.134 62.978 63.100 -0.427 0.000 0.811 165 P CB 0.171 31.667 31.700 -0.340 0.000 0.840 166 I N 2.844 123.289 120.570 -0.208 0.000 2.571 166 I HA 0.534 4.706 4.170 0.003 0.000 0.289 166 I C 0.042 176.116 176.117 -0.072 0.000 1.115 166 I CA -1.000 60.221 61.300 -0.132 0.000 1.045 166 I CB 1.619 39.531 38.000 -0.146 0.000 1.238 166 I HN 0.335 nan 8.210 nan 0.000 0.424 183 W N -1.557 119.767 121.300 0.041 0.000 3.078 183 W HA 0.191 4.853 4.660 0.003 0.000 0.174 183 W C 0.794 177.356 176.519 0.071 0.000 0.632 183 W CA 1.046 58.425 57.345 0.057 0.000 0.459 183 W CB -1.903 nan 29.460 nan 0.000 2.858 183 W HN 2.251 nan 8.180 nan 0.000 0.416 184 S N -0.920 114.842 115.700 0.104 0.000 2.795 184 S HA 0.552 5.024 4.470 0.003 0.000 0.230 184 S C 1.655 176.402 174.600 0.244 0.000 0.749 184 S CA 0.952 59.239 58.200 0.144 0.000 1.066 184 S CB -1.115 62.151 63.200 0.110 0.000 1.466 184 S HN 2.961 nan 8.310 nan 0.000 0.502 185 I N 0.947 121.630 120.570 0.189 0.000 4.856 185 I HA -0.490 3.682 4.170 0.003 0.000 0.042 185 I C 1.965 178.226 176.117 0.240 0.000 0.633 185 I CA 2.895 64.288 61.300 0.155 0.000 0.384 185 I CB -2.470 nan 38.000 nan 0.000 0.422 185 I HN 0.494 nan 8.210 nan 0.000 0.153 186 F N 1.656 121.787 119.950 0.301 0.000 2.304 186 F HA -0.106 4.422 4.527 0.002 0.000 0.301 186 F C 1.847 177.967 175.800 0.533 0.000 1.052 186 F CA 1.759 60.063 58.000 0.507 0.000 1.389 186 F CB -0.366 38.995 39.000 0.602 0.000 1.081 186 F HN 0.640 nan 8.300 nan 0.000 0.538 187 E N -1.398 119.105 120.200 0.505 0.000 2.325 187 E HA -0.043 4.308 4.350 0.003 0.000 0.295 187 E C 0.391 177.172 176.600 0.301 0.000 1.461 187 E CA -0.229 56.401 56.400 0.384 0.000 1.698 187 E CB -0.257 29.599 29.700 0.260 0.000 1.496 187 E HN 0.548 nan 8.360 nan 0.000 0.474 188 W N -0.097 121.231 121.300 0.047 0.000 3.336 188 W HA 0.214 4.876 4.660 0.002 0.000 0.221 188 W C -0.069 176.339 176.519 -0.186 0.000 1.086 188 W CA -0.301 56.961 57.345 -0.138 0.000 1.457 188 W CB 0.459 29.727 29.460 -0.321 0.000 0.756 188 W HN 0.035 nan 8.180 nan 0.000 0.783 189 F N 3.138 123.042 119.950 -0.077 0.000 2.665 189 F HA 0.152 4.681 4.527 0.003 0.000 0.360 189 F C 1.434 177.101 175.800 -0.222 0.000 1.168 189 F CA 1.065 58.906 58.000 -0.264 0.000 1.366 189 F CB -1.022 37.898 39.000 -0.133 0.000 1.592 189 F HN -0.227 nan 8.300 nan 0.000 0.610 190 T N -4.237 110.214 114.554 -0.171 0.000 2.906 190 T HA 0.489 4.841 4.350 0.003 0.000 0.283 190 T C 1.206 175.812 174.700 -0.157 0.000 1.098 190 T CA 0.097 62.136 62.100 -0.102 0.000 0.960 190 T CB 1.042 69.861 68.868 -0.082 0.000 1.776 190 T HN 0.169 nan 8.240 nan 0.000 0.594 191 T N -0.958 113.528 114.554 -0.114 0.000 2.759 191 T HA 0.356 4.708 4.350 0.003 0.000 0.181 191 T C -0.046 174.580 174.700 -0.124 0.000 0.682 191 T CA -0.144 61.892 62.100 -0.106 0.000 2.176 191 T CB -0.809 68.020 68.868 -0.063 0.000 2.720 191 T HN 0.547 nan 8.240 nan 0.000 0.380 192 D N 1.315 121.664 120.400 -0.084 0.000 2.433 192 D HA 0.254 4.896 4.640 0.003 0.000 0.255 192 D C 0.600 176.857 176.300 -0.071 0.000 1.226 192 D CA 0.277 54.231 54.000 -0.077 0.000 1.015 192 D CB 0.065 40.833 40.800 -0.053 0.000 1.091 192 D HN 0.895 nan 8.370 nan 0.000 0.527 193 E N -0.581 119.585 120.200 -0.057 0.000 2.499 193 E HA -0.274 4.078 4.350 0.003 0.000 0.247 193 E C 0.099 176.676 176.600 -0.038 0.000 1.257 193 E CA 0.335 56.712 56.400 -0.039 0.000 0.717 193 E CB -2.077 27.608 29.700 -0.025 0.000 1.264 193 E HN 0.493 nan 8.360 nan 0.000 0.407 194 L N -2.094 119.085 121.223 -0.073 0.000 3.168 194 L HA 0.187 4.529 4.340 0.003 0.000 0.253 194 L C 0.786 177.660 176.870 0.006 0.000 1.384 194 L CA 0.040 54.830 54.840 -0.082 0.000 1.131 194 L CB -0.402 41.503 42.059 -0.257 0.000 1.552 194 L HN 0.150 nan 8.230 nan 0.000 0.431 195 Q N 0.789 120.602 119.800 0.022 0.000 3.184 195 Q HA 0.208 4.549 4.340 0.003 0.000 0.236 195 Q C -0.241 175.787 176.000 0.047 0.000 1.038 195 Q CA -0.289 55.543 55.803 0.049 0.000 0.857 195 Q CB 1.060 29.816 28.738 0.029 0.000 1.957 195 Q HN 0.475 nan 8.270 nan 0.000 0.453 196 D N -0.662 119.761 120.400 0.039 0.000 2.897 196 D HA -0.201 4.441 4.640 0.003 0.000 0.250 196 D C 0.058 176.383 176.300 0.043 0.000 1.086 196 D CA 2.326 56.346 54.000 0.034 0.000 0.799 196 D CB -1.167 39.650 40.800 0.029 0.000 1.043 196 D HN 0.818 nan 8.370 nan 0.000 0.427 197 K N -2.452 117.974 120.400 0.044 0.000 2.770 197 K HA -0.121 4.200 4.320 0.003 0.000 0.442 197 K C -1.389 175.240 176.600 0.048 0.000 0.349 197 K CA 1.213 57.526 56.287 0.043 0.000 1.961 197 K CB -2.561 nan 32.500 nan 0.000 0.522 197 K HN 0.438 nan 8.250 nan 0.000 0.370 198 P HA -0.146 nan 4.420 nan 0.000 0.212 198 P C 0.016 177.335 177.300 0.032 0.000 0.907 198 P CA 2.139 65.318 63.100 0.133 0.000 0.993 198 P CB -0.264 31.617 31.700 0.301 0.000 0.646 199 D N -3.655 116.815 120.400 0.117 0.000 2.882 199 D HA -0.159 4.483 4.640 0.003 0.000 0.229 199 D C 0.750 176.926 176.300 -0.207 0.000 1.167 199 D CA 0.486 54.505 54.000 0.030 0.000 0.759 199 D CB -2.003 38.796 40.800 -0.002 0.000 1.088 199 D HN 0.059 nan 8.370 nan 0.000 0.425 200 V N 0.182 119.722 119.914 -0.624 0.000 2.594 200 V HA -0.120 4.002 4.120 0.003 0.000 0.253 200 V C 2.911 178.429 176.094 -0.960 0.000 1.069 200 V CA 2.247 63.879 62.300 -1.113 0.000 1.082 200 V CB -0.539 30.020 31.823 -2.107 0.000 0.680 200 V HN 0.549 nan 8.190 nan 0.000 0.469 201 G N 0.064 108.528 108.800 -0.561 0.000 2.524 201 G HA2 -0.240 3.722 3.960 0.003 0.000 0.215 201 G HA3 -0.240 3.722 3.960 0.003 0.000 0.215 201 G C 1.380 176.201 174.900 -0.131 0.000 1.239 201 G CA 0.797 45.838 45.100 -0.098 0.000 0.798 201 G HN 0.495 nan 8.290 nan 0.000 0.557 202 E N 0.314 120.469 120.200 -0.076 0.000 2.265 202 E HA 0.037 4.389 4.350 0.003 0.000 0.196 202 E C 2.454 178.977 176.600 -0.128 0.000 0.996 202 E CA 0.161 56.513 56.400 -0.081 0.000 0.832 202 E CB -0.195 29.479 29.700 -0.044 0.000 0.756 202 E HN 0.426 nan 8.360 nan 0.000 0.491 203 L N 0.108 121.203 121.223 -0.214 0.000 2.362 203 L HA -0.091 4.250 4.340 0.003 0.000 0.219 203 L C 1.433 178.137 176.870 -0.278 0.000 1.134 203 L CA 0.332 54.990 54.840 -0.303 0.000 0.807 203 L CB -0.233 41.552 42.059 -0.457 0.000 0.927 203 L HN 0.218 nan 8.230 nan 0.000 0.447 204 I N -0.867 119.573 120.570 -0.217 0.000 2.810 204 I HA -0.080 4.091 4.170 0.003 0.000 0.262 204 I C 2.533 178.651 176.117 0.001 0.000 1.131 204 I CA 0.956 62.183 61.300 -0.122 0.000 1.453 204 I CB -0.879 37.003 38.000 -0.196 0.000 1.161 204 I HN 0.245 nan 8.210 nan 0.000 0.444 205 R N 1.142 121.602 120.500 -0.067 0.000 2.062 205 R HA -0.006 4.336 4.340 0.003 0.000 0.226 205 R C 2.468 178.776 176.300 0.012 0.000 1.125 205 R CA 0.875 56.947 56.100 -0.047 0.000 0.966 205 R CB 0.142 30.383 30.300 -0.098 0.000 0.861 205 R HN 0.190 nan 8.270 nan 0.000 0.433 206 R N 0.245 120.735 120.500 -0.017 0.000 2.057 206 R HA -0.104 4.238 4.340 0.003 0.000 0.229 206 R C 1.180 177.474 176.300 -0.008 0.000 1.136 206 R CA 1.866 57.959 56.100 -0.012 0.000 0.952 206 R CB 0.014 30.301 30.300 -0.022 0.000 0.848 206 R HN 0.446 nan 8.270 nan 0.000 0.430 207 E N -1.044 119.166 120.200 0.017 0.000 2.812 207 E HA 0.196 4.547 4.350 0.003 0.000 0.211 207 E C 0.862 177.625 176.600 0.271 0.000 0.986 207 E CA -0.073 56.383 56.400 0.092 0.000 1.119 207 E CB 0.555 30.351 29.700 0.159 0.000 1.046 207 E HN 0.237 nan 8.360 nan 0.000 0.474 208 I N -0.654 120.060 120.570 0.239 0.000 3.664 208 I HA 0.028 4.199 4.170 0.003 0.000 0.251 208 I C 1.761 178.152 176.117 0.455 0.000 1.134 208 I CA -0.442 61.040 61.300 0.303 0.000 1.520 208 I CB -0.153 37.829 38.000 -0.031 0.000 1.638 208 I HN 0.243 nan 8.210 nan 0.000 0.431 209 W N 3.961 125.379 121.300 0.197 0.000 2.279 209 W HA -0.338 4.324 4.660 0.002 0.000 0.298 209 W C 2.586 179.274 176.519 0.281 0.000 1.228 209 W CA 2.811 60.273 57.345 0.195 0.000 1.230 209 W CB -0.513 28.958 29.460 0.018 0.000 1.138 209 W HN 0.492 nan 8.180 nan 0.000 0.532 210 H N -0.327 118.895 119.070 0.254 0.000 2.353 210 H HA -0.120 4.438 4.556 0.003 0.000 0.300 210 H C 0.055 175.452 175.328 0.115 0.000 1.090 210 H CA 1.750 57.927 56.048 0.215 0.000 1.327 210 H CB -0.817 29.081 29.762 0.226 0.000 1.383 210 H HN 0.089 nan 8.280 nan 0.000 0.508 211 N N 0.803 119.269 118.700 -0.391 0.000 2.710 211 N HA 0.225 4.966 4.740 0.003 0.000 0.244 211 N C -2.338 173.164 175.510 -0.013 0.000 1.321 211 N CA -1.710 51.117 53.050 -0.372 0.000 0.758 211 N CB 1.406 39.472 38.487 -0.703 0.000 1.284 211 N HN -0.038 nan 8.380 nan 0.000 0.530 212 P HA -0.112 nan 4.420 nan 0.000 0.215 212 P C 1.607 179.035 177.300 0.213 0.000 1.157 212 P CA 0.413 63.621 63.100 0.179 0.000 0.868 212 P CB 0.424 32.153 31.700 0.047 0.000 0.788 213 L N -0.392 120.903 121.223 0.120 0.000 2.151 213 L HA -0.256 4.086 4.340 0.003 0.000 0.215 213 L C 2.121 179.074 176.870 0.138 0.000 1.084 213 L CA 1.930 56.854 54.840 0.139 0.000 0.764 213 L CB -1.365 40.694 42.059 -0.000 0.000 0.891 213 L HN -0.073 nan 8.230 nan 0.000 0.435 214 S N -1.642 114.084 115.700 0.043 0.000 2.354 214 S HA -0.226 4.246 4.470 0.003 0.000 0.219 214 S C 1.817 176.373 174.600 -0.072 0.000 1.035 214 S CA 1.710 59.866 58.200 -0.072 0.000 1.037 214 S CB -0.705 62.374 63.200 -0.200 0.000 0.956 214 S HN 0.477 nan 8.310 nan 0.000 0.428 215 Y N 0.045 120.403 120.300 0.096 0.000 2.274 215 Y HA -0.125 4.427 4.550 0.003 0.000 0.290 215 Y C 2.285 178.226 175.900 0.069 0.000 1.145 215 Y CA 1.098 59.249 58.100 0.086 0.000 1.203 215 Y CB -0.647 37.887 38.460 0.124 0.000 0.984 215 Y HN 0.341 nan 8.280 nan 0.000 0.533 216 Y N 0.230 120.593 120.300 0.104 0.000 2.483 216 Y HA 0.000 4.552 4.550 0.004 0.000 0.291 216 Y C 0.329 176.253 175.900 0.040 0.000 1.143 216 Y CA 0.411 58.534 58.100 0.039 0.000 1.289 216 Y CB -0.109 38.429 38.460 0.130 0.000 0.983 216 Y HN -0.096 nan 8.280 nan 0.000 0.556 217 L N 0.000 121.225 121.223 0.004 0.000 2.949 217 L HA 0.000 4.342 4.340 0.003 0.000 0.249 217 L CA 0.000 54.794 54.840 -0.077 0.000 0.813 217 L CB 0.000 42.057 42.059 -0.002 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502