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 2e50_1_B DATA FIRST_RESID 24 DATA SEQUENCE SEKEQQEAIE HIDEVQNEID RLNEQASEEI LKVEQKYNKL RQPFFQKRSE DATA SEQUENCE LIAKIPNFWV TTFVNHPQVS ALLGEEDEEA MHYLTRVEVT EFEDIKSGYR DATA SEQUENCE IDFYFDENPY FENKVLSKEF HMXXXXXXSS KSTEIKWKSG KDMXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXFFTWF TXXXXXGADE LGEVIKDDIW PNPLQYYLVP 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 24 S HA 0.000 nan 4.470 nan 0.000 0.327 24 S C 0.000 174.605 174.600 0.009 0.000 1.055 24 S CA 0.000 58.205 58.200 0.009 0.000 1.107 24 S CB 0.000 63.204 63.200 0.007 0.000 0.593 25 E N 1.848 122.053 120.200 0.008 0.000 2.150 25 E HA -0.088 4.261 4.350 -0.003 0.000 0.193 25 E C 1.762 178.368 176.600 0.009 0.000 0.985 25 E CA 1.039 57.444 56.400 0.008 0.000 0.814 25 E CB 0.000 29.704 29.700 0.006 0.000 0.752 25 E HN 0.396 nan 8.360 nan 0.000 0.466 26 K N 1.293 121.698 120.400 0.009 0.000 2.137 26 K HA -0.118 4.201 4.320 -0.003 0.000 0.202 26 K C 2.087 178.695 176.600 0.013 0.000 1.052 26 K CA 0.821 57.114 56.287 0.010 0.000 0.961 26 K CB 0.172 32.677 32.500 0.008 0.000 0.741 26 K HN -0.016 nan 8.250 nan 0.000 0.452 27 E N 0.790 120.998 120.200 0.014 0.000 2.204 27 E HA -0.248 4.101 4.350 -0.003 0.000 0.194 27 E C 1.985 178.598 176.600 0.022 0.000 0.989 27 E CA 1.131 57.542 56.400 0.019 0.000 0.824 27 E CB 0.155 29.865 29.700 0.017 0.000 0.756 27 E HN 0.462 nan 8.360 nan 0.000 0.477 28 Q N 0.003 119.813 119.800 0.017 0.000 2.187 28 Q HA -0.144 4.194 4.340 -0.003 0.000 0.199 28 Q C 2.155 178.167 176.000 0.020 0.000 0.957 28 Q CA 0.914 56.727 55.803 0.017 0.000 0.857 28 Q CB 0.049 28.794 28.738 0.012 0.000 0.929 28 Q HN 0.114 nan 8.270 nan 0.000 0.453 29 Q N 0.445 120.257 119.800 0.019 0.000 2.172 29 Q HA -0.142 4.197 4.340 -0.003 0.000 0.200 29 Q C 1.401 177.418 176.000 0.028 0.000 0.964 29 Q CA 1.327 57.142 55.803 0.020 0.000 0.855 29 Q CB 0.234 28.980 28.738 0.015 0.000 0.918 29 Q HN 0.577 nan 8.270 nan 0.000 0.444 30 E N -0.288 119.931 120.200 0.032 0.000 2.076 30 E HA -0.079 4.270 4.350 -0.003 0.000 0.190 30 E C 1.865 178.512 176.600 0.079 0.000 0.979 30 E CA 0.740 57.166 56.400 0.043 0.000 0.807 30 E CB 0.016 29.738 29.700 0.036 0.000 0.761 30 E HN 0.348 nan 8.360 nan 0.000 0.454 31 A N 1.092 123.954 122.820 0.070 0.000 1.908 31 A HA -0.194 4.125 4.320 -0.003 0.000 0.218 31 A C 2.164 179.787 177.584 0.066 0.000 1.181 31 A CA 1.179 53.259 52.037 0.072 0.000 0.627 31 A CB -0.411 18.609 19.000 0.033 0.000 0.818 31 A HN 0.274 nan 8.150 nan 0.000 0.445 32 I N -0.017 120.581 120.570 0.048 0.000 2.353 32 I HA -0.127 4.041 4.170 -0.003 0.000 0.248 32 I C 2.052 178.199 176.117 0.051 0.000 1.119 32 I CA 1.571 62.894 61.300 0.037 0.000 1.417 32 I CB -0.348 37.667 38.000 0.024 0.000 1.078 32 I HN 0.441 nan 8.210 nan 0.000 0.421 33 E N -0.712 119.523 120.200 0.059 0.000 2.077 33 E HA -0.295 4.054 4.350 -0.003 0.000 0.193 33 E C 2.068 178.734 176.600 0.109 0.000 0.989 33 E CA 1.527 57.963 56.400 0.061 0.000 0.800 33 E CB -0.398 29.326 29.700 0.039 0.000 0.746 33 E HN 0.673 nan 8.360 nan 0.000 0.452 34 H N 0.311 119.383 119.070 0.004 0.000 2.353 34 H HA -0.084 4.471 4.556 -0.003 0.000 0.300 34 H C 2.206 177.536 175.328 0.004 0.000 1.090 34 H CA 0.945 56.995 56.048 0.004 0.000 1.327 34 H CB 0.134 29.898 29.762 0.004 0.000 1.383 34 H HN 0.080 nan 8.280 nan 0.000 0.508 35 I N 0.438 121.055 120.570 0.077 0.000 2.208 35 I HA -0.270 3.898 4.170 -0.003 0.000 0.245 35 I C 2.220 178.358 176.117 0.035 0.000 1.097 35 I CA 1.757 63.063 61.300 0.009 0.000 1.363 35 I CB -0.191 37.808 38.000 -0.002 0.000 1.051 35 I HN 0.393 nan 8.210 nan 0.000 0.413 36 D N 0.652 121.083 120.400 0.051 0.000 2.144 36 D HA -0.211 4.427 4.640 -0.003 0.000 0.199 36 D C 2.043 178.372 176.300 0.049 0.000 0.984 36 D CA 1.362 55.387 54.000 0.041 0.000 0.834 36 D CB 0.121 40.944 40.800 0.037 0.000 0.955 36 D HN 0.361 nan 8.370 nan 0.000 0.465 37 E N -0.523 119.723 120.200 0.078 0.000 2.112 37 E HA -0.078 4.271 4.350 -0.003 0.000 0.190 37 E C 2.297 178.943 176.600 0.077 0.000 0.979 37 E CA 0.525 56.971 56.400 0.078 0.000 0.814 37 E CB 0.244 30.002 29.700 0.096 0.000 0.762 37 E HN 0.190 nan 8.360 nan 0.000 0.460 38 V N 1.274 121.241 119.914 0.087 0.000 2.358 38 V HA -0.242 3.877 4.120 -0.003 0.000 0.246 38 V C 2.394 178.504 176.094 0.026 0.000 1.047 38 V CA 1.740 64.070 62.300 0.050 0.000 1.035 38 V CB -0.370 31.455 31.823 0.003 0.000 0.658 38 V HN 0.165 nan 8.190 nan 0.000 0.452 39 Q N 0.731 120.543 119.800 0.022 0.000 2.124 39 Q HA -0.184 4.155 4.340 -0.003 0.000 0.202 39 Q C 2.019 178.031 176.000 0.020 0.000 0.977 39 Q CA 1.813 57.626 55.803 0.016 0.000 0.850 39 Q CB -0.457 28.289 28.738 0.014 0.000 0.901 39 Q HN 0.613 nan 8.270 nan 0.000 0.429 40 N N 0.223 118.938 118.700 0.025 0.000 2.104 40 N HA -0.158 4.580 4.740 -0.003 0.000 0.190 40 N C 1.434 176.957 175.510 0.022 0.000 1.024 40 N CA 1.407 54.471 53.050 0.023 0.000 0.853 40 N CB -0.146 38.356 38.487 0.024 0.000 1.008 40 N HN 0.390 nan 8.380 nan 0.000 0.424 41 E N 0.807 121.022 120.200 0.025 0.000 2.047 41 E HA -0.074 4.274 4.350 -0.003 0.000 0.191 41 E C 2.266 178.878 176.600 0.019 0.000 0.987 41 E CA 0.438 56.851 56.400 0.023 0.000 0.799 41 E CB -0.262 29.454 29.700 0.027 0.000 0.752 41 E HN 0.413 nan 8.360 nan 0.000 0.449 42 I N 1.942 122.522 120.570 0.017 0.000 2.118 42 I HA -0.309 3.860 4.170 -0.003 0.000 0.241 42 I C 2.033 178.158 176.117 0.014 0.000 1.070 42 I CA 1.414 62.722 61.300 0.013 0.000 1.327 42 I CB -0.385 37.620 38.000 0.010 0.000 1.034 42 I HN -0.020 nan 8.210 nan 0.000 0.405 43 D N 0.602 121.011 120.400 0.015 0.000 2.123 43 D HA -0.166 4.473 4.640 -0.003 0.000 0.196 43 D C 2.343 178.653 176.300 0.016 0.000 0.992 43 D CA 1.241 55.251 54.000 0.015 0.000 0.833 43 D CB -0.289 40.521 40.800 0.016 0.000 0.954 43 D HN 0.307 nan 8.370 nan 0.000 0.455 44 R N -0.049 120.461 120.500 0.017 0.000 2.096 44 R HA 0.000 4.339 4.340 -0.003 0.000 0.235 44 R C 2.498 178.809 176.300 0.017 0.000 1.127 44 R CA 0.537 56.647 56.100 0.017 0.000 0.968 44 R CB -0.217 30.093 30.300 0.017 0.000 0.861 44 R HN 0.237 nan 8.270 nan 0.000 0.440 45 L N 0.536 121.768 121.223 0.016 0.000 2.109 45 L HA -0.126 4.212 4.340 -0.003 0.000 0.207 45 L C 1.835 178.715 176.870 0.016 0.000 1.086 45 L CA 0.813 55.663 54.840 0.016 0.000 0.760 45 L CB -0.390 41.678 42.059 0.015 0.000 0.910 45 L HN 0.168 nan 8.230 nan 0.000 0.437 46 N N 0.331 119.041 118.700 0.016 0.000 2.120 46 N HA -0.189 4.549 4.740 -0.003 0.000 0.188 46 N C 1.720 177.242 175.510 0.019 0.000 1.024 46 N CA 1.290 54.350 53.050 0.016 0.000 0.852 46 N CB -0.139 38.358 38.487 0.015 0.000 1.003 46 N HN 0.394 nan 8.380 nan 0.000 0.424 47 E N 0.815 121.026 120.200 0.019 0.000 2.051 47 E HA -0.179 4.169 4.350 -0.003 0.000 0.192 47 E C 2.041 178.654 176.600 0.022 0.000 0.991 47 E CA 1.023 57.436 56.400 0.021 0.000 0.799 47 E CB -0.126 29.586 29.700 0.020 0.000 0.748 47 E HN 0.436 nan 8.360 nan 0.000 0.449 48 Q N 0.286 120.099 119.800 0.021 0.000 2.096 48 Q HA -0.178 4.160 4.340 -0.003 0.000 0.204 48 Q C 2.239 178.253 176.000 0.023 0.000 0.982 48 Q CA 1.482 57.298 55.803 0.022 0.000 0.850 48 Q CB -0.214 28.536 28.738 0.020 0.000 0.901 48 Q HN 0.265 nan 8.270 nan 0.000 0.422 49 A N 0.328 123.161 122.820 0.022 0.000 1.877 49 A HA -0.212 4.107 4.320 -0.003 0.000 0.216 49 A C 2.277 179.876 177.584 0.026 0.000 1.186 49 A CA 1.772 53.823 52.037 0.023 0.000 0.620 49 A CB -0.774 18.238 19.000 0.019 0.000 0.822 49 A HN 0.262 nan 8.150 nan 0.000 0.443 50 S N -0.376 115.339 115.700 0.026 0.000 2.374 50 S HA -0.211 4.258 4.470 -0.003 0.000 0.227 50 S C 1.884 176.504 174.600 0.034 0.000 1.037 50 S CA 1.800 60.017 58.200 0.029 0.000 1.024 50 S CB -0.338 62.879 63.200 0.028 0.000 0.861 50 S HN 0.714 nan 8.310 nan 0.000 0.456 51 E N 0.610 120.830 120.200 0.033 0.000 2.072 51 E HA -0.139 4.210 4.350 -0.003 0.000 0.191 51 E C 2.165 178.788 176.600 0.039 0.000 0.985 51 E CA 1.006 57.428 56.400 0.036 0.000 0.801 51 E CB -0.112 29.607 29.700 0.032 0.000 0.750 51 E HN 0.554 nan 8.360 nan 0.000 0.452 52 E N 0.422 120.644 120.200 0.037 0.000 2.152 52 E HA -0.123 4.225 4.350 -0.003 0.000 0.192 52 E C 2.096 178.726 176.600 0.049 0.000 0.983 52 E CA 0.537 56.961 56.400 0.041 0.000 0.818 52 E CB 0.044 29.765 29.700 0.036 0.000 0.758 52 E HN 0.272 nan 8.360 nan 0.000 0.467 53 I N 0.675 121.272 120.570 0.045 0.000 2.202 53 I HA -0.244 3.924 4.170 -0.003 0.000 0.242 53 I C 2.432 178.585 176.117 0.059 0.000 1.091 53 I CA 0.496 61.824 61.300 0.048 0.000 1.368 53 I CB -0.063 37.959 38.000 0.036 0.000 1.058 53 I HN 0.133 nan 8.210 nan 0.000 0.410 54 L N 1.002 122.258 121.223 0.055 0.000 2.042 54 L HA -0.216 4.122 4.340 -0.003 0.000 0.210 54 L C 2.453 179.366 176.870 0.072 0.000 1.076 54 L CA 1.885 56.761 54.840 0.061 0.000 0.749 54 L CB -0.552 41.540 42.059 0.055 0.000 0.893 54 L HN 0.051 nan 8.230 nan 0.000 0.432 55 K N -0.718 119.722 120.400 0.067 0.000 2.147 55 K HA -0.074 4.244 4.320 -0.003 0.000 0.205 55 K C 2.084 178.740 176.600 0.092 0.000 1.049 55 K CA 1.481 57.809 56.287 0.068 0.000 0.936 55 K CB -0.737 31.796 32.500 0.055 0.000 0.722 55 K HN 0.323 nan 8.250 nan 0.000 0.446 56 V N 1.690 121.673 119.914 0.116 0.000 2.295 56 V HA -0.217 3.901 4.120 -0.003 0.000 0.246 56 V C 2.192 178.436 176.094 0.249 0.000 1.049 56 V CA 1.716 64.133 62.300 0.195 0.000 1.024 56 V CB -0.440 31.484 31.823 0.168 0.000 0.648 56 V HN 0.353 nan 8.190 nan 0.000 0.447 57 E N -0.316 119.983 120.200 0.165 0.000 2.077 57 E HA -0.256 4.092 4.350 -0.003 0.000 0.193 57 E C 2.361 179.055 176.600 0.156 0.000 0.989 57 E CA 1.284 57.780 56.400 0.160 0.000 0.800 57 E CB -0.140 29.620 29.700 0.101 0.000 0.746 57 E HN 0.666 nan 8.360 nan 0.000 0.452 58 Q N 0.733 120.603 119.800 0.118 0.000 2.050 58 Q HA -0.209 4.130 4.340 -0.003 0.000 0.202 58 Q C 2.189 178.235 176.000 0.077 0.000 0.980 58 Q CA 1.426 57.287 55.803 0.096 0.000 0.840 58 Q CB -0.146 28.638 28.738 0.076 0.000 0.898 58 Q HN 0.102 nan 8.270 nan 0.000 0.424 59 K N 0.260 120.690 120.400 0.049 0.000 2.001 59 K HA -0.229 4.089 4.320 -0.003 0.000 0.214 59 K C 1.768 178.288 176.600 -0.134 0.000 1.050 59 K CA 1.719 57.965 56.287 -0.069 0.000 0.934 59 K CB -0.243 32.180 32.500 -0.129 0.000 0.718 59 K HN 0.178 nan 8.250 nan 0.000 0.443 60 Y N 1.215 121.561 120.300 0.076 0.000 2.439 60 Y HA -0.107 4.449 4.550 0.009 0.000 0.292 60 Y C 2.273 178.251 175.900 0.129 0.000 1.130 60 Y CA 1.369 59.523 58.100 0.090 0.000 1.254 60 Y CB -0.360 38.144 38.460 0.074 0.000 1.000 60 Y HN 0.370 nan 8.280 nan 0.000 0.554 61 N N 0.842 119.684 118.700 0.237 0.000 2.120 61 N HA -0.193 4.545 4.740 -0.003 0.000 0.188 61 N C 1.523 177.152 175.510 0.199 0.000 1.024 61 N CA 1.264 54.451 53.050 0.228 0.000 0.852 61 N CB 0.023 38.614 38.487 0.173 0.000 1.003 61 N HN 0.365 nan 8.380 nan 0.000 0.424 62 K N 0.540 121.014 120.400 0.122 0.000 2.057 62 K HA -0.045 4.273 4.320 -0.003 0.000 0.206 62 K C 2.245 178.899 176.600 0.091 0.000 1.050 62 K CA 0.858 57.199 56.287 0.090 0.000 0.935 62 K CB -0.103 32.420 32.500 0.038 0.000 0.715 62 K HN 0.198 nan 8.250 nan 0.000 0.439 63 L N 0.605 121.870 121.223 0.071 0.000 2.131 63 L HA -0.146 4.192 4.340 -0.003 0.000 0.210 63 L C 2.404 179.413 176.870 0.232 0.000 1.092 63 L CA 1.144 56.045 54.840 0.101 0.000 0.759 63 L CB -0.272 41.808 42.059 0.034 0.000 0.903 63 L HN 0.131 nan 8.230 nan 0.000 0.435 64 R N -0.504 120.154 120.500 0.264 0.000 2.189 64 R HA -0.102 4.236 4.340 -0.003 0.000 0.218 64 R C 2.228 178.702 176.300 0.289 0.000 1.074 64 R CA 0.615 56.885 56.100 0.285 0.000 0.991 64 R CB -0.095 30.379 30.300 0.290 0.000 0.883 64 R HN 0.498 nan 8.270 nan 0.000 0.457 65 Q N 0.234 120.199 119.800 0.276 0.000 2.061 65 Q HA -0.136 4.202 4.340 -0.003 0.000 0.204 65 Q C -0.836 175.230 176.000 0.111 0.000 0.984 65 Q CA 1.543 57.504 55.803 0.263 0.000 0.846 65 Q CB -0.726 28.119 28.738 0.179 0.000 0.902 65 Q HN 0.283 nan 8.270 nan 0.000 0.421 66 P HA -0.144 nan 4.420 nan 0.000 0.220 66 P C 0.496 177.579 177.300 -0.362 0.000 1.148 66 P CA 1.190 64.117 63.100 -0.288 0.000 0.803 66 P CB -0.039 31.348 31.700 -0.520 0.000 0.782 67 F N -2.108 117.802 119.950 -0.067 0.000 2.187 67 F HA 0.041 4.567 4.527 -0.002 0.000 0.295 67 F C 2.147 177.834 175.800 -0.188 0.000 1.091 67 F CA 0.854 58.750 58.000 -0.173 0.000 1.308 67 F CB -1.481 37.348 39.000 -0.285 0.000 1.030 67 F HN -0.176 nan 8.300 nan 0.000 0.487 68 F N 0.271 120.316 119.950 0.158 0.000 2.126 68 F HA -0.268 4.255 4.527 -0.007 0.000 0.299 68 F C 2.660 178.512 175.800 0.086 0.000 1.096 68 F CA 1.289 59.344 58.000 0.091 0.000 1.255 68 F CB -0.571 38.557 39.000 0.214 0.000 0.997 68 F HN -0.019 nan 8.300 nan 0.000 0.479 69 Q N 1.438 121.377 119.800 0.232 0.000 2.020 69 Q HA -0.245 4.094 4.340 -0.003 0.000 0.202 69 Q C 2.022 178.060 176.000 0.063 0.000 0.982 69 Q CA 1.970 57.850 55.803 0.130 0.000 0.838 69 Q CB -0.323 28.455 28.738 0.067 0.000 0.899 69 Q HN 0.146 nan 8.270 nan 0.000 0.423 70 K N 0.215 120.625 120.400 0.018 0.000 2.063 70 K HA -0.153 4.166 4.320 -0.003 0.000 0.208 70 K C 2.161 178.757 176.600 -0.007 0.000 1.048 70 K CA 1.793 58.077 56.287 -0.006 0.000 0.928 70 K CB -0.344 32.147 32.500 -0.016 0.000 0.713 70 K HN 0.265 nan 8.250 nan 0.000 0.442 71 R N -0.150 120.355 120.500 0.009 0.000 2.081 71 R HA -0.088 4.250 4.340 -0.003 0.000 0.235 71 R C 2.095 178.364 176.300 -0.053 0.000 1.131 71 R CA 1.784 57.858 56.100 -0.042 0.000 0.960 71 R CB -0.341 29.931 30.300 -0.047 0.000 0.856 71 R HN 0.204 nan 8.270 nan 0.000 0.436 72 S N 1.005 116.731 115.700 0.044 0.000 2.368 72 S HA -0.227 4.242 4.470 -0.003 0.000 0.226 72 S C 1.621 176.207 174.600 -0.022 0.000 1.044 72 S CA 2.041 60.272 58.200 0.051 0.000 1.062 72 S CB -0.308 62.951 63.200 0.098 0.000 0.931 72 S HN 0.492 nan 8.310 nan 0.000 0.440 73 E N 0.690 120.874 120.200 -0.027 0.000 2.118 73 E HA -0.102 4.246 4.350 -0.003 0.000 0.195 73 E C 2.038 178.592 176.600 -0.076 0.000 0.992 73 E CA 0.963 57.337 56.400 -0.044 0.000 0.804 73 E CB -0.269 29.412 29.700 -0.032 0.000 0.741 73 E HN 0.443 nan 8.360 nan 0.000 0.458 74 L N 0.285 121.445 121.223 -0.106 0.000 2.095 74 L HA -0.101 4.237 4.340 -0.003 0.000 0.204 74 L C 2.387 179.118 176.870 -0.233 0.000 1.080 74 L CA 0.718 55.470 54.840 -0.147 0.000 0.759 74 L CB -0.284 41.684 42.059 -0.151 0.000 0.914 74 L HN 0.130 nan 8.230 nan 0.000 0.439 75 I N 0.422 120.791 120.570 -0.335 0.000 2.264 75 I HA -0.307 3.861 4.170 -0.003 0.000 0.248 75 I C 2.743 178.691 176.117 -0.281 0.000 1.111 75 I CA 1.124 62.098 61.300 -0.543 0.000 1.382 75 I CB -0.462 37.121 38.000 -0.695 0.000 1.060 75 I HN 0.214 nan 8.210 nan 0.000 0.418 76 A N 0.613 123.352 122.820 -0.135 0.000 2.084 76 A HA -0.229 4.089 4.320 -0.003 0.000 0.221 76 A C 2.107 179.659 177.584 -0.054 0.000 1.161 76 A CA 1.624 53.627 52.037 -0.057 0.000 0.653 76 A CB -0.460 18.517 19.000 -0.038 0.000 0.802 76 A HN 0.441 nan 8.150 nan 0.000 0.457 77 K N -0.905 119.442 120.400 -0.088 0.000 2.374 77 K HA 0.297 4.615 4.320 -0.003 0.000 0.196 77 K C -0.465 176.100 176.600 -0.059 0.000 1.023 77 K CA 0.133 56.383 56.287 -0.061 0.000 1.103 77 K CB 0.345 32.806 32.500 -0.065 0.000 0.848 77 K HN 0.469 nan 8.250 nan 0.000 0.528 78 I N 3.358 123.873 120.570 -0.091 0.000 2.371 78 I HA 0.214 4.383 4.170 -0.003 0.000 0.282 78 I C -2.525 173.600 176.117 0.014 0.000 1.031 78 I CA -2.515 58.752 61.300 -0.055 0.000 1.180 78 I CB 1.100 39.013 38.000 -0.146 0.000 1.336 78 I HN -0.237 nan 8.210 nan 0.000 0.467 79 P HA 0.195 nan 4.420 nan 0.000 0.275 79 P C -0.232 177.123 177.300 0.092 0.000 1.227 79 P CA -0.037 63.104 63.100 0.069 0.000 0.781 79 P CB 0.386 32.124 31.700 0.063 0.000 0.906 80 N N -0.018 118.731 118.700 0.082 0.000 2.782 80 N HA -0.240 4.498 4.740 -0.003 0.000 0.251 80 N C 0.495 176.047 175.510 0.069 0.000 1.101 80 N CA 0.545 53.622 53.050 0.046 0.000 0.764 80 N CB -2.016 36.474 38.487 0.005 0.000 1.122 80 N HN 0.453 nan 8.380 nan 0.000 0.561 81 F N -0.255 119.632 119.950 -0.105 0.000 2.102 81 F HA -0.103 4.422 4.527 -0.004 0.000 0.298 81 F C 2.092 177.678 175.800 -0.356 0.000 1.105 81 F CA 1.716 59.518 58.000 -0.330 0.000 1.239 81 F CB -0.235 38.380 39.000 -0.641 0.000 0.991 81 F HN 0.208 nan 8.300 nan 0.000 0.474 82 W N -0.174 121.107 121.300 -0.031 0.000 2.476 82 W HA -0.038 4.619 4.660 -0.005 0.000 0.281 82 W C 2.294 178.537 176.519 -0.459 0.000 1.230 82 W CA 1.229 58.388 57.345 -0.310 0.000 1.287 82 W CB -0.592 28.749 29.460 -0.198 0.000 1.108 82 W HN -0.207 nan 8.180 nan 0.000 0.567 83 V N -0.137 119.763 119.914 -0.024 0.000 2.255 83 V HA -0.343 3.775 4.120 -0.003 0.000 0.247 83 V C 2.025 178.092 176.094 -0.045 0.000 1.051 83 V CA 2.494 64.780 62.300 -0.023 0.000 1.018 83 V CB -1.708 30.011 31.823 -0.172 0.000 0.641 83 V HN 0.134 nan 8.190 nan 0.000 0.445 84 T N -0.012 114.482 114.554 -0.101 0.000 2.746 84 T HA -0.197 4.152 4.350 -0.003 0.000 0.267 84 T C 1.977 176.603 174.700 -0.123 0.000 1.039 84 T CA 2.110 64.146 62.100 -0.107 0.000 1.142 84 T CB -0.556 68.244 68.868 -0.112 0.000 0.866 84 T HN 0.599 nan 8.240 nan 0.000 0.444 85 T N 1.976 116.380 114.554 -0.250 0.000 2.720 85 T HA -0.074 4.274 4.350 -0.003 0.000 0.268 85 T C 1.575 176.308 174.700 0.056 0.000 1.037 85 T CA 1.090 63.058 62.100 -0.219 0.000 1.144 85 T CB -0.454 68.064 68.868 -0.584 0.000 0.864 85 T HN 0.224 nan 8.240 nan 0.000 0.444 86 F N 0.902 120.876 119.950 0.040 0.000 2.113 86 F HA 0.026 4.550 4.527 -0.004 0.000 0.297 86 F C 2.558 178.359 175.800 0.000 0.000 1.103 86 F CA -0.501 57.511 58.000 0.020 0.000 1.248 86 F CB -1.378 37.623 39.000 0.002 0.000 0.999 86 F HN -0.045 nan 8.300 nan 0.000 0.475 87 V N 0.534 120.558 119.914 0.183 0.000 2.392 87 V HA -0.286 3.833 4.120 -0.003 0.000 0.249 87 V C 1.722 177.859 176.094 0.072 0.000 1.059 87 V CA 1.869 64.225 62.300 0.094 0.000 1.051 87 V CB -0.607 31.246 31.823 0.050 0.000 0.658 87 V HN 0.309 nan 8.190 nan 0.000 0.455 88 N N -1.208 117.535 118.700 0.072 0.000 2.398 88 N HA -0.016 4.722 4.740 -0.003 0.000 0.188 88 N C 0.483 176.058 175.510 0.108 0.000 1.122 88 N CA 0.277 53.371 53.050 0.073 0.000 0.866 88 N CB -0.228 38.291 38.487 0.053 0.000 0.970 88 N HN 0.512 nan 8.380 nan 0.000 0.462 89 H N 0.831 119.884 119.070 -0.028 0.000 2.556 89 H HA 0.211 4.764 4.556 -0.004 0.000 0.310 89 H C -1.690 173.585 175.328 -0.088 0.000 1.057 89 H CA -1.801 54.137 56.048 -0.183 0.000 1.264 89 H CB 2.070 31.621 29.762 -0.351 0.000 1.404 89 H HN -0.106 nan 8.280 nan 0.000 0.462 90 P HA -0.128 nan 4.420 nan 0.000 0.216 90 P C 1.212 178.564 177.300 0.087 0.000 1.150 90 P CA 1.279 64.377 63.100 -0.003 0.000 0.837 90 P CB 0.495 32.161 31.700 -0.056 0.000 0.786 91 Q N -0.939 118.998 119.800 0.229 0.000 2.096 91 Q HA -0.058 4.280 4.340 -0.003 0.000 0.197 91 Q C 2.089 178.094 176.000 0.008 0.000 0.964 91 Q CA 1.093 56.967 55.803 0.118 0.000 0.838 91 Q CB -0.512 28.293 28.738 0.113 0.000 0.906 91 Q HN 0.062 nan 8.270 nan 0.000 0.444 92 V N 0.314 120.210 119.914 -0.030 0.000 2.343 92 V HA -0.249 3.869 4.120 -0.003 0.000 0.247 92 V C 2.140 178.178 176.094 -0.093 0.000 1.051 92 V CA 1.798 63.984 62.300 -0.190 0.000 1.036 92 V CB -0.582 31.032 31.823 -0.348 0.000 0.654 92 V HN 0.268 nan 8.190 nan 0.000 0.451 93 S N 0.512 116.214 115.700 0.003 0.000 2.374 93 S HA -0.233 4.235 4.470 -0.003 0.000 0.227 93 S C 2.225 176.834 174.600 0.014 0.000 1.037 93 S CA 1.538 59.750 58.200 0.021 0.000 1.024 93 S CB -0.590 62.635 63.200 0.042 0.000 0.861 93 S HN 0.677 nan 8.310 nan 0.000 0.456 94 A N 0.576 123.404 122.820 0.012 0.000 2.076 94 A HA -0.011 4.307 4.320 -0.003 0.000 0.220 94 A C 1.816 179.408 177.584 0.013 0.000 1.160 94 A CA 1.098 53.144 52.037 0.014 0.000 0.653 94 A CB -0.499 18.508 19.000 0.013 0.000 0.801 94 A HN 0.496 nan 8.150 nan 0.000 0.455 95 L N -1.026 120.192 121.223 -0.009 0.000 2.592 95 L HA 0.260 4.598 4.340 -0.003 0.000 0.227 95 L C -0.324 176.580 176.870 0.056 0.000 1.127 95 L CA -0.027 54.817 54.840 0.008 0.000 0.884 95 L CB 0.164 42.188 42.059 -0.058 0.000 1.065 95 L HN 0.220 nan 8.230 nan 0.000 0.457 96 L N 0.140 121.389 121.223 0.043 0.000 2.324 96 L HA 0.463 4.802 4.340 -0.003 0.000 0.274 96 L C 0.787 177.709 176.870 0.087 0.000 1.012 96 L CA -0.549 54.330 54.840 0.066 0.000 0.859 96 L CB 1.152 43.225 42.059 0.023 0.000 1.224 96 L HN -0.035 nan 8.230 nan 0.000 0.429 97 G N 1.251 110.122 108.800 0.117 0.000 2.653 97 G HA2 0.169 4.127 3.960 -0.003 0.000 0.265 97 G HA3 0.169 4.127 3.960 -0.003 0.000 0.265 97 G C 0.523 175.490 174.900 0.110 0.000 1.237 97 G CA -0.213 44.951 45.100 0.106 0.000 0.946 97 G HN 0.660 nan 8.290 nan 0.000 0.522 98 E N -0.326 119.929 120.200 0.092 0.000 2.031 98 E HA -0.082 4.267 4.350 -0.003 0.000 0.193 98 E C 2.340 179.000 176.600 0.100 0.000 0.994 98 E CA 1.413 57.866 56.400 0.088 0.000 0.800 98 E CB -0.007 29.734 29.700 0.069 0.000 0.752 98 E HN 0.629 nan 8.360 nan 0.000 0.447 99 E N 0.477 120.732 120.200 0.091 0.000 2.150 99 E HA -0.167 4.181 4.350 -0.003 0.000 0.193 99 E C 1.478 178.120 176.600 0.069 0.000 0.985 99 E CA 1.114 57.552 56.400 0.063 0.000 0.814 99 E CB -0.090 29.634 29.700 0.041 0.000 0.752 99 E HN 0.274 nan 8.360 nan 0.000 0.466 100 D N 0.899 121.413 120.400 0.189 0.000 2.116 100 D HA -0.197 4.442 4.640 -0.003 0.000 0.193 100 D C 1.804 178.272 176.300 0.280 0.000 0.998 100 D CA 1.049 55.267 54.000 0.363 0.000 0.836 100 D CB -0.235 40.773 40.800 0.348 0.000 0.951 100 D HN 0.185 nan 8.370 nan 0.000 0.449 101 E N 0.254 120.574 120.200 0.199 0.000 2.150 101 E HA -0.183 4.165 4.350 -0.003 0.000 0.193 101 E C 1.685 178.493 176.600 0.347 0.000 0.985 101 E CA 0.732 57.263 56.400 0.217 0.000 0.814 101 E CB 0.127 29.934 29.700 0.179 0.000 0.752 101 E HN 0.316 nan 8.360 nan 0.000 0.466 102 E N 0.114 120.463 120.200 0.249 0.000 2.072 102 E HA -0.142 4.206 4.350 -0.003 0.000 0.191 102 E C 1.967 178.758 176.600 0.318 0.000 0.985 102 E CA 1.026 57.565 56.400 0.232 0.000 0.801 102 E CB -0.104 29.685 29.700 0.150 0.000 0.750 102 E HN 0.289 nan 8.360 nan 0.000 0.452 103 A N 0.659 123.550 122.820 0.118 0.000 1.917 103 A HA -0.242 4.077 4.320 -0.003 0.000 0.219 103 A C 2.103 180.079 177.584 0.654 0.000 1.182 103 A CA 1.650 53.810 52.037 0.206 0.000 0.633 103 A CB -0.478 18.517 19.000 -0.008 0.000 0.819 103 A HN 0.230 nan 8.150 nan 0.000 0.448 104 M N -0.803 119.118 119.600 0.535 0.000 2.539 104 M HA -0.095 4.384 4.480 -0.003 0.000 0.261 104 M C 1.560 178.056 176.300 0.326 0.000 1.069 104 M CA 1.097 56.669 55.300 0.453 0.000 1.081 104 M CB -0.480 32.257 32.600 0.227 0.000 1.412 104 M HN 0.532 nan 8.290 nan 0.000 0.482 105 H N -2.017 117.198 119.070 0.241 0.000 2.524 105 H HA -0.073 4.482 4.556 -0.002 0.000 0.282 105 H C 0.708 176.056 175.328 0.034 0.000 1.016 105 H CA 1.174 57.266 56.048 0.073 0.000 1.270 105 H CB 0.203 29.932 29.762 -0.055 0.000 1.394 105 H HN 0.440 nan 8.280 nan 0.000 0.568 106 Y N 0.081 120.625 120.300 0.406 0.000 2.466 106 Y HA 0.056 4.604 4.550 -0.003 0.000 0.272 106 Y C 0.654 176.704 175.900 0.249 0.000 1.169 106 Y CA -0.371 57.947 58.100 0.364 0.000 1.285 106 Y CB 0.312 39.035 38.460 0.439 0.000 1.078 106 Y HN 0.000 nan 8.280 nan 0.000 0.523 107 L N 0.388 121.735 121.223 0.205 0.000 2.500 107 L HA 0.048 4.386 4.340 -0.003 0.000 0.272 107 L C 1.028 177.928 176.870 0.051 0.000 1.149 107 L CA 1.029 55.763 54.840 -0.177 0.000 0.897 107 L CB 0.543 42.529 42.059 -0.122 0.000 1.178 107 L HN 0.045 nan 8.230 nan 0.000 0.473 108 T N 4.896 119.485 114.554 0.059 0.000 3.023 108 T HA 0.223 4.571 4.350 -0.003 0.000 0.249 108 T C 0.277 175.093 174.700 0.193 0.000 1.050 108 T CA 0.153 62.343 62.100 0.150 0.000 1.088 108 T CB 0.007 68.970 68.868 0.158 0.000 0.946 108 T HN 0.622 nan 8.240 nan 0.000 0.480 109 R N 0.387 120.965 120.500 0.131 0.000 2.736 109 R HA 0.431 4.769 4.340 -0.003 0.000 0.250 109 R C -2.571 173.619 176.300 -0.185 0.000 1.098 109 R CA -0.325 55.792 56.100 0.029 0.000 0.978 109 R CB 0.990 31.209 30.300 -0.136 0.000 1.263 109 R HN -0.018 nan 8.270 nan 0.000 0.460 110 V N 3.757 123.251 119.914 -0.700 0.000 2.495 110 V HA 0.503 4.622 4.120 -0.003 0.000 0.298 110 V C -0.575 175.248 176.094 -0.452 0.000 1.031 110 V CA -0.719 61.103 62.300 -0.797 0.000 0.871 110 V CB 1.838 32.733 31.823 -1.545 0.000 0.988 110 V HN 0.676 nan 8.190 nan 0.000 0.432 111 E N 3.249 123.213 120.200 -0.393 0.000 2.222 111 E HA 0.571 4.919 4.350 -0.003 0.000 0.267 111 E C -1.304 174.781 176.600 -0.859 0.000 0.884 111 E CA -0.613 55.476 56.400 -0.518 0.000 0.764 111 E CB 2.834 32.441 29.700 -0.156 0.000 1.169 111 E HN 0.361 nan 8.360 nan 0.000 0.413 112 V N 2.276 121.237 119.914 -1.589 0.000 2.398 112 V HA 0.415 4.533 4.120 -0.003 0.000 0.286 112 V C -0.164 175.436 176.094 -0.823 0.000 1.026 112 V CA -0.439 61.113 62.300 -1.247 0.000 0.868 112 V CB 1.732 32.496 31.823 -1.765 0.000 0.982 112 V HN 0.624 nan 8.190 nan 0.000 0.443 113 T N 4.406 118.713 114.554 -0.411 0.000 2.840 113 T HA 0.403 4.751 4.350 -0.003 0.000 0.287 113 T C -0.463 174.127 174.700 -0.184 0.000 0.991 113 T CA -0.608 61.371 62.100 -0.202 0.000 0.964 113 T CB 1.174 70.002 68.868 -0.067 0.000 0.954 113 T HN 0.695 nan 8.240 nan 0.000 0.438 114 E N 2.198 122.319 120.200 -0.131 0.000 2.301 114 E HA 0.347 4.695 4.350 -0.003 0.000 0.275 114 E C -0.298 176.300 176.600 -0.003 0.000 1.030 114 E CA -0.697 55.615 56.400 -0.147 0.000 0.852 114 E CB 0.722 30.375 29.700 -0.079 0.000 1.060 114 E HN 0.390 nan 8.360 nan 0.000 0.401 115 F N 1.868 121.847 119.950 0.048 0.000 2.589 115 F HA -0.059 4.467 4.527 -0.002 0.000 0.352 115 F C 1.901 177.731 175.800 0.049 0.000 1.168 115 F CA -0.011 58.011 58.000 0.037 0.000 1.353 115 F CB 0.043 39.060 39.000 0.028 0.000 1.116 115 F HN 0.546 nan 8.300 nan 0.000 0.608 116 E N 0.786 121.134 120.200 0.247 0.000 2.160 116 E HA -0.223 4.125 4.350 -0.003 0.000 0.195 116 E C 1.416 178.095 176.600 0.131 0.000 0.991 116 E CA 1.628 58.120 56.400 0.152 0.000 0.810 116 E CB -0.180 29.586 29.700 0.110 0.000 0.742 116 E HN 0.669 nan 8.360 nan 0.000 0.466 117 D N -0.262 120.226 120.400 0.146 0.000 2.349 117 D HA -0.086 4.552 4.640 -0.003 0.000 0.215 117 D C 1.391 177.765 176.300 0.124 0.000 1.016 117 D CA 0.090 54.161 54.000 0.119 0.000 0.870 117 D CB 0.220 41.084 40.800 0.105 0.000 0.917 117 D HN 0.086 nan 8.370 nan 0.000 0.524 118 I N -0.163 120.496 120.570 0.148 0.000 4.431 118 I HA -0.414 3.755 4.170 -0.003 0.000 0.062 118 I C 1.755 177.938 176.117 0.111 0.000 0.596 118 I CA 1.547 62.910 61.300 0.106 0.000 1.045 118 I CB -1.547 36.501 38.000 0.080 0.000 0.935 118 I HN 0.203 nan 8.210 nan 0.000 0.166 119 K N 0.949 121.419 120.400 0.116 0.000 2.103 119 K HA -0.121 4.197 4.320 -0.003 0.000 0.207 119 K C 1.970 178.669 176.600 0.165 0.000 1.048 119 K CA 2.055 58.411 56.287 0.115 0.000 0.930 119 K CB -0.056 32.502 32.500 0.097 0.000 0.716 119 K HN 0.417 nan 8.250 nan 0.000 0.444 120 S N -0.421 115.419 115.700 0.234 0.000 2.402 120 S HA -0.095 4.374 4.470 -0.003 0.000 0.233 120 S C 0.876 175.756 174.600 0.467 0.000 1.030 120 S CA 1.102 59.523 58.200 0.368 0.000 1.003 120 S CB -0.175 63.293 63.200 0.445 0.000 0.813 120 S HN 0.707 nan 8.310 nan 0.000 0.477 121 G N -0.555 108.404 108.800 0.266 0.000 2.297 121 G HA2 0.148 4.106 3.960 -0.003 0.000 0.209 121 G HA3 0.148 4.106 3.960 -0.003 0.000 0.209 121 G C -1.140 173.363 174.900 -0.663 0.000 1.267 121 G CA -0.361 44.715 45.100 -0.040 0.000 1.127 121 G HN 0.790 nan 8.290 nan 0.000 0.498 122 Y N -1.714 117.919 120.300 -1.111 0.000 2.689 122 Y HA 0.888 5.440 4.550 0.002 0.000 0.333 122 Y C -0.693 174.804 175.900 -0.672 0.000 1.208 122 Y CA -1.079 56.366 58.100 -1.091 0.000 1.055 122 Y CB 1.359 39.497 38.460 -0.537 0.000 1.304 122 Y HN 0.841 nan 8.280 nan 0.000 0.455 123 R N 1.911 122.176 120.500 -0.391 0.000 2.686 123 R HA 0.769 5.108 4.340 -0.003 0.000 0.283 123 R C -2.038 174.187 176.300 -0.125 0.000 0.978 123 R CA -0.843 55.136 56.100 -0.203 0.000 0.897 123 R CB 1.773 32.035 30.300 -0.064 0.000 1.192 123 R HN 0.873 nan 8.270 nan 0.000 0.457 124 I N 3.427 123.942 120.570 -0.091 0.000 2.389 124 I HA 0.291 4.460 4.170 -0.003 0.000 0.288 124 I C -0.817 175.160 176.117 -0.234 0.000 0.999 124 I CA -0.859 60.318 61.300 -0.205 0.000 1.129 124 I CB 1.980 39.926 38.000 -0.090 0.000 1.288 124 I HN 0.415 nan 8.210 nan 0.000 0.444 125 D N 6.612 126.816 120.400 -0.326 0.000 2.193 125 D HA 0.423 5.061 4.640 -0.003 0.000 0.244 125 D C -0.932 175.196 176.300 -0.287 0.000 1.064 125 D CA -0.055 53.836 54.000 -0.182 0.000 0.845 125 D CB 1.965 42.721 40.800 -0.075 0.000 1.148 125 D HN 0.155 nan 8.370 nan 0.000 0.464 126 F N 1.821 121.852 119.950 0.135 0.000 2.403 126 F HA 0.265 4.791 4.527 -0.002 0.000 0.355 126 F C -0.252 175.615 175.800 0.111 0.000 1.119 126 F CA -0.993 57.114 58.000 0.179 0.000 1.007 126 F CB 0.817 40.085 39.000 0.447 0.000 1.194 126 F HN 0.152 nan 8.300 nan 0.000 0.443 127 Y N 2.992 123.342 120.300 0.084 0.000 2.313 127 Y HA 0.503 5.051 4.550 -0.003 0.000 0.332 127 Y C -0.535 175.354 175.900 -0.018 0.000 1.071 127 Y CA -1.071 57.108 58.100 0.130 0.000 1.169 127 Y CB 0.697 39.213 38.460 0.094 0.000 1.192 127 Y HN 0.380 nan 8.280 nan 0.000 0.487 128 F N 1.878 122.076 119.950 0.414 0.000 2.520 128 F HA 0.319 4.845 4.527 -0.003 0.000 0.322 128 F C 0.187 176.160 175.800 0.287 0.000 1.103 128 F CA -1.153 57.081 58.000 0.390 0.000 0.926 128 F CB 1.232 40.509 39.000 0.461 0.000 1.154 128 F HN 0.430 nan 8.300 nan 0.000 0.453 129 D N 1.611 122.272 120.400 0.436 0.000 2.371 129 D HA 0.072 4.711 4.640 -0.003 0.000 0.242 129 D C -0.131 176.275 176.300 0.178 0.000 1.218 129 D CA -0.115 54.076 54.000 0.317 0.000 0.945 129 D CB 0.609 41.622 40.800 0.355 0.000 1.137 129 D HN 0.526 nan 8.370 nan 0.000 0.464 130 E N 0.245 120.499 120.200 0.089 0.000 2.529 130 E HA 0.093 4.441 4.350 -0.003 0.000 0.259 130 E C -0.157 176.250 176.600 -0.322 0.000 0.966 130 E CA 0.424 56.786 56.400 -0.064 0.000 0.937 130 E CB 0.139 29.833 29.700 -0.011 0.000 0.923 130 E HN 0.393 nan 8.360 nan 0.000 0.468 131 N N 1.365 119.740 118.700 -0.541 0.000 2.591 131 N HA 0.279 5.017 4.740 -0.003 0.000 0.263 131 N C -2.645 172.457 175.510 -0.679 0.000 1.308 131 N CA -1.363 51.076 53.050 -1.018 0.000 0.837 131 N CB 1.625 39.254 38.487 -1.429 0.000 1.548 131 N HN -0.018 nan 8.380 nan 0.000 0.493 132 P HA 0.019 nan 4.420 nan 0.000 0.241 132 P C 0.073 177.018 177.300 -0.590 0.000 1.191 132 P CA 0.929 63.663 63.100 -0.610 0.000 0.771 132 P CB -0.051 31.260 31.700 -0.648 0.000 0.929 133 Y N 0.359 120.471 120.300 -0.314 0.000 2.230 133 Y HA 0.148 4.697 4.550 -0.002 0.000 0.294 133 Y C 1.411 177.277 175.900 -0.056 0.000 1.120 133 Y CA 0.168 58.183 58.100 -0.142 0.000 1.129 133 Y CB -0.337 38.005 38.460 -0.196 0.000 1.040 133 Y HN -0.147 nan 8.280 nan 0.000 0.519 134 F N -2.512 117.370 119.950 -0.113 0.000 2.643 134 F HA 0.594 5.119 4.527 -0.002 0.000 0.314 134 F C 0.543 176.219 175.800 -0.207 0.000 1.096 134 F CA -1.634 56.206 58.000 -0.266 0.000 0.953 134 F CB 1.244 39.869 39.000 -0.625 0.000 1.345 134 F HN -0.364 nan 8.300 nan 0.000 0.468 135 E N 0.468 120.703 120.200 0.058 0.000 2.158 135 E HA 0.052 4.401 4.350 -0.003 0.000 0.191 135 E C -0.285 176.364 176.600 0.081 0.000 0.982 135 E CA 0.606 57.017 56.400 0.019 0.000 0.823 135 E CB -0.201 29.500 29.700 0.000 0.000 0.766 135 E HN 0.669 nan 8.360 nan 0.000 0.468 136 N N 1.207 119.997 118.700 0.149 0.000 2.412 136 N HA -0.052 4.687 4.740 -0.003 0.000 0.258 136 N C 0.637 176.279 175.510 0.220 0.000 1.236 136 N CA 0.205 53.316 53.050 0.101 0.000 0.882 136 N CB 0.628 39.058 38.487 -0.096 0.000 1.066 136 N HN -0.021 nan 8.380 nan 0.000 0.465 137 K N 0.863 121.353 120.400 0.150 0.000 2.076 137 K HA 0.050 4.369 4.320 -0.003 0.000 0.204 137 K C 0.005 176.731 176.600 0.211 0.000 1.051 137 K CA 0.893 57.300 56.287 0.201 0.000 0.949 137 K CB 0.298 32.884 32.500 0.143 0.000 0.726 137 K HN 0.318 nan 8.250 nan 0.000 0.443 138 V N 2.336 122.287 119.914 0.061 0.000 2.531 138 V HA 0.324 4.442 4.120 -0.003 0.000 0.301 138 V C -0.390 175.711 176.094 0.011 0.000 1.034 138 V CA -0.738 61.522 62.300 -0.067 0.000 0.865 138 V CB 2.130 33.743 31.823 -0.350 0.000 0.995 138 V HN 0.052 nan 8.190 nan 0.000 0.424 139 L N 3.581 124.894 121.223 0.151 0.000 2.280 139 L HA 0.582 4.921 4.340 -0.003 0.000 0.287 139 L C 0.021 177.223 176.870 0.553 0.000 1.023 139 L CA 0.032 54.942 54.840 0.116 0.000 0.819 139 L CB 1.748 43.597 42.059 -0.349 0.000 1.212 139 L HN 0.644 nan 8.230 nan 0.000 0.420 140 S N 3.051 119.025 115.700 0.457 0.000 2.482 140 S HA 0.479 4.947 4.470 -0.003 0.000 0.303 140 S C -0.605 174.012 174.600 0.028 0.000 1.091 140 S CA -0.694 57.657 58.200 0.251 0.000 1.057 140 S CB 2.105 65.335 63.200 0.049 0.000 1.031 140 S HN 0.444 nan 8.310 nan 0.000 0.485 141 K N 2.339 122.630 120.400 -0.183 0.000 2.413 141 K HA 0.338 4.656 4.320 -0.003 0.000 0.257 141 K C -0.974 175.263 176.600 -0.605 0.000 0.946 141 K CA -0.351 55.554 56.287 -0.636 0.000 0.823 141 K CB 0.928 32.820 32.500 -1.014 0.000 1.109 141 K HN 0.562 nan 8.250 nan 0.000 0.427 142 E N 3.542 123.337 120.200 -0.675 0.000 2.179 142 E HA 0.305 4.653 4.350 -0.003 0.000 0.275 142 E C -1.171 174.910 176.600 -0.866 0.000 0.945 142 E CA -0.764 55.313 56.400 -0.539 0.000 0.792 142 E CB 1.191 30.782 29.700 -0.183 0.000 1.125 142 E HN 0.357 nan 8.360 nan 0.000 0.397 143 F N 1.808 121.420 119.950 -0.563 0.000 2.493 143 F HA 0.314 4.842 4.527 0.001 0.000 0.329 143 F C 0.362 175.942 175.800 -0.366 0.000 1.126 143 F CA -0.735 56.973 58.000 -0.486 0.000 0.937 143 F CB 1.218 39.773 39.000 -0.743 0.000 1.146 143 F HN 0.308 nan 8.300 nan 0.000 0.442 144 H N 3.012 122.150 119.070 0.114 0.000 2.495 144 H HA 0.828 5.382 4.556 -0.002 0.000 0.348 144 H C -0.036 175.368 175.328 0.127 0.000 1.113 144 H CA -0.298 55.850 56.048 0.167 0.000 1.195 144 H CB 1.770 31.585 29.762 0.089 0.000 1.521 144 H HN 0.791 nan 8.280 nan 0.000 0.509 153 S N 3.154 118.799 115.700 -0.091 0.000 2.775 153 S HA 0.616 5.084 4.470 -0.003 0.000 0.277 153 S C -1.441 172.987 174.600 -0.287 0.000 1.156 153 S CA -0.571 57.465 58.200 -0.273 0.000 1.081 153 S CB 0.615 63.629 63.200 -0.310 0.000 1.054 153 S HN 0.582 nan 8.310 nan 0.000 0.482 154 K N 2.300 122.525 120.400 -0.293 0.000 2.159 154 K HA 0.753 5.072 4.320 -0.003 0.000 0.266 154 K C -0.765 175.611 176.600 -0.373 0.000 0.975 154 K CA -0.260 55.879 56.287 -0.247 0.000 0.865 154 K CB 1.681 34.108 32.500 -0.121 0.000 1.087 154 K HN 0.588 nan 8.250 nan 0.000 0.446 155 S N 0.316 115.828 115.700 -0.314 0.000 2.595 155 S HA 0.429 4.898 4.470 -0.003 0.000 0.281 155 S C -0.793 173.746 174.600 -0.101 0.000 1.117 155 S CA -1.086 56.916 58.200 -0.331 0.000 0.873 155 S CB 1.578 64.465 63.200 -0.521 0.000 1.108 155 S HN 0.488 nan 8.310 nan 0.000 0.477 156 T N 2.169 116.763 114.554 0.067 0.000 2.916 156 T HA 0.161 4.510 4.350 -0.003 0.000 0.303 156 T C 0.151 174.847 174.700 -0.008 0.000 1.025 156 T CA 0.114 62.239 62.100 0.041 0.000 1.142 156 T CB 0.189 69.089 68.868 0.053 0.000 0.947 156 T HN 0.633 nan 8.240 nan 0.000 0.544 157 E N 2.666 122.821 120.200 -0.076 0.000 2.257 157 E HA 0.180 4.528 4.350 -0.003 0.000 0.278 157 E C -0.492 175.974 176.600 -0.224 0.000 1.049 157 E CA -0.167 56.168 56.400 -0.109 0.000 0.876 157 E CB 0.080 29.734 29.700 -0.077 0.000 1.035 157 E HN 0.443 nan 8.360 nan 0.000 0.419 158 I N 5.377 125.735 120.570 -0.353 0.000 2.436 158 I HA 0.059 4.228 4.170 -0.003 0.000 0.289 158 I C 0.518 176.302 176.117 -0.555 0.000 1.083 158 I CA -0.028 60.850 61.300 -0.703 0.000 1.372 158 I CB 0.623 37.872 38.000 -1.250 0.000 1.408 158 I HN 0.341 nan 8.210 nan 0.000 0.516 159 K N 6.785 126.953 120.400 -0.386 0.000 2.187 159 K HA 0.133 4.452 4.320 -0.003 0.000 0.242 159 K C -0.919 175.620 176.600 -0.102 0.000 1.179 159 K CA -0.361 55.828 56.287 -0.163 0.000 1.097 159 K CB 0.014 32.465 32.500 -0.082 0.000 1.634 159 K HN 0.406 nan 8.250 nan 0.000 0.335 160 W N 2.369 123.668 121.300 -0.001 0.000 2.293 160 W HA -0.043 4.615 4.660 -0.003 0.000 0.342 160 W C 0.820 177.339 176.519 -0.001 0.000 1.274 160 W CA -0.197 57.158 57.345 0.017 0.000 1.290 160 W CB 0.323 29.773 29.460 -0.016 0.000 1.176 160 W HN 0.192 nan 8.180 nan 0.000 0.570 161 K N 1.721 122.275 120.400 0.256 0.000 2.090 161 K HA 0.219 4.537 4.320 -0.003 0.000 0.250 161 K C 0.246 176.902 176.600 0.093 0.000 1.004 161 K CA -0.771 55.580 56.287 0.106 0.000 0.919 161 K CB 0.744 33.253 32.500 0.014 0.000 1.045 161 K HN 0.285 nan 8.250 nan 0.000 0.471 162 S N 1.183 116.905 115.700 0.037 0.000 3.225 162 S HA -0.026 4.443 4.470 -0.003 0.000 0.378 162 S C 0.932 175.536 174.600 0.006 0.000 1.190 162 S CA 0.964 59.175 58.200 0.018 0.000 1.104 162 S CB -0.739 62.460 63.200 -0.001 0.000 0.795 162 S HN 0.926 nan 8.310 nan 0.000 0.517 163 G N 3.102 111.900 108.800 -0.004 0.000 2.221 163 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.265 163 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.265 163 G C 0.621 175.486 174.900 -0.058 0.000 1.041 163 G CA 0.170 45.248 45.100 -0.038 0.000 0.807 163 G HN 0.582 nan 8.290 nan 0.000 0.502 164 K N -0.077 120.291 120.400 -0.054 0.000 2.373 164 K HA 0.102 4.421 4.320 -0.003 0.000 0.200 164 K C 0.622 176.930 176.600 -0.486 0.000 1.054 164 K CA -0.277 55.970 56.287 -0.066 0.000 1.065 164 K CB 0.290 32.898 32.500 0.181 0.000 0.886 164 K HN 0.414 nan 8.250 nan 0.000 0.546 165 D N 2.279 122.234 120.400 -0.741 0.000 2.455 165 D HA -0.066 4.573 4.640 -0.003 0.000 0.265 165 D C 0.274 176.001 176.300 -0.955 0.000 1.284 165 D CA 0.553 53.688 54.000 -1.441 0.000 0.944 165 D CB 0.185 40.488 40.800 -0.827 0.000 1.121 165 D HN 0.050 nan 8.370 nan 0.000 0.525 190 F N 2.385 122.378 119.950 0.073 0.000 2.502 190 F HA -0.004 4.522 4.527 -0.001 0.000 0.298 190 F C 2.377 178.206 175.800 0.048 0.000 1.111 190 F CA 1.906 59.890 58.000 -0.027 0.000 1.445 190 F CB -0.718 38.417 39.000 0.225 0.000 1.081 190 F HN 0.177 nan 8.300 nan 0.000 0.558 191 T N -2.676 112.009 114.554 0.218 0.000 2.770 191 T HA -0.280 4.068 4.350 -0.003 0.000 0.263 191 T C 1.694 176.436 174.700 0.070 0.000 1.039 191 T CA 0.944 63.125 62.100 0.135 0.000 1.142 191 T CB -1.177 67.764 68.868 0.122 0.000 0.868 191 T HN 0.522 nan 8.240 nan 0.000 0.435 192 W N 1.256 122.494 121.300 -0.104 0.000 2.313 192 W HA -0.153 4.504 4.660 -0.004 0.000 0.293 192 W C 1.616 177.998 176.519 -0.228 0.000 1.216 192 W CA 0.538 57.787 57.345 -0.159 0.000 1.223 192 W CB -0.757 28.585 29.460 -0.196 0.000 1.138 192 W HN 0.189 nan 8.180 nan 0.000 0.535 193 F N 1.451 121.095 119.950 -0.511 0.000 2.075 193 F HA -0.130 4.396 4.527 -0.002 0.000 0.297 193 F C 2.012 177.462 175.800 -0.584 0.000 1.113 193 F CA 2.309 59.864 58.000 -0.742 0.000 1.218 193 F CB -1.070 37.599 39.000 -0.552 0.000 0.984 193 F HN -0.344 nan 8.300 nan 0.000 0.472 201 A N 1.495 124.414 122.820 0.165 0.000 2.119 201 A HA 0.124 4.442 4.320 -0.003 0.000 0.216 201 A C 1.814 179.697 177.584 0.499 0.000 1.152 201 A CA 1.819 54.009 52.037 0.255 0.000 0.708 201 A CB -0.089 18.892 19.000 -0.033 0.000 0.805 201 A HN 0.747 nan 8.150 nan 0.000 0.460 202 D N -0.348 120.219 120.400 0.279 0.000 2.348 202 D HA -0.104 4.535 4.640 -0.003 0.000 0.211 202 D C 1.047 177.379 176.300 0.053 0.000 0.998 202 D CA 0.603 54.663 54.000 0.100 0.000 0.873 202 D CB -0.260 40.560 40.800 0.034 0.000 0.925 202 D HN 0.562 nan 8.370 nan 0.000 0.524 203 E N 0.808 121.067 120.200 0.098 0.000 2.028 203 E HA -0.137 4.211 4.350 -0.003 0.000 0.191 203 E C 2.279 178.860 176.600 -0.032 0.000 0.988 203 E CA 0.528 56.945 56.400 0.029 0.000 0.799 203 E CB -0.226 29.495 29.700 0.035 0.000 0.755 203 E HN 0.235 nan 8.360 nan 0.000 0.447 204 L N 1.533 122.718 121.223 -0.063 0.000 2.093 204 L HA 0.019 4.358 4.340 -0.003 0.000 0.208 204 L C 2.238 178.985 176.870 -0.204 0.000 1.085 204 L CA 2.133 56.772 54.840 -0.334 0.000 0.755 204 L CB -0.963 40.523 42.059 -0.955 0.000 0.904 204 L HN 0.111 nan 8.230 nan 0.000 0.435 205 G N -0.823 108.044 108.800 0.112 0.000 2.446 205 G HA2 -0.250 3.709 3.960 -0.003 0.000 0.217 205 G HA3 -0.250 3.709 3.960 -0.003 0.000 0.217 205 G C 1.432 176.301 174.900 -0.051 0.000 1.168 205 G CA 0.775 45.935 45.100 0.100 0.000 0.771 205 G HN 0.456 nan 8.290 nan 0.000 0.551 206 E N 0.285 120.423 120.200 -0.103 0.000 2.106 206 E HA -0.051 4.298 4.350 -0.003 0.000 0.192 206 E C 2.882 179.422 176.600 -0.100 0.000 0.984 206 E CA 0.579 56.896 56.400 -0.139 0.000 0.806 206 E CB -0.508 29.130 29.700 -0.102 0.000 0.750 206 E HN 0.311 nan 8.360 nan 0.000 0.458 207 V N 1.906 121.760 119.914 -0.099 0.000 2.287 207 V HA -0.270 3.849 4.120 -0.003 0.000 0.248 207 V C 2.431 178.470 176.094 -0.092 0.000 1.053 207 V CA 1.626 63.858 62.300 -0.113 0.000 1.027 207 V CB -0.464 31.235 31.823 -0.207 0.000 0.646 207 V HN 0.196 nan 8.190 nan 0.000 0.447 208 I N -0.388 120.131 120.570 -0.086 0.000 2.142 208 I HA -0.276 3.892 4.170 -0.003 0.000 0.240 208 I C 2.578 178.751 176.117 0.094 0.000 1.078 208 I CA 1.997 63.324 61.300 0.045 0.000 1.343 208 I CB -0.475 37.564 38.000 0.065 0.000 1.046 208 I HN 0.269 nan 8.210 nan 0.000 0.405 209 K N 0.745 121.118 120.400 -0.045 0.000 2.032 209 K HA -0.226 4.093 4.320 -0.003 0.000 0.209 209 K C 1.525 178.136 176.600 0.020 0.000 1.048 209 K CA 2.114 58.316 56.287 -0.141 0.000 0.927 209 K CB 0.048 32.232 32.500 -0.527 0.000 0.712 209 K HN 0.256 nan 8.250 nan 0.000 0.441 210 D N -0.223 120.176 120.400 -0.003 0.000 2.323 210 D HA -0.035 4.604 4.640 -0.003 0.000 0.218 210 D C 1.263 177.641 176.300 0.130 0.000 0.973 210 D CA 0.729 54.756 54.000 0.044 0.000 0.890 210 D CB 0.054 40.846 40.800 -0.014 0.000 1.011 210 D HN 0.194 nan 8.370 nan 0.000 0.499 211 D N 0.187 120.683 120.400 0.160 0.000 2.232 211 D HA 0.106 4.744 4.640 -0.003 0.000 0.220 211 D C 2.267 178.800 176.300 0.387 0.000 0.982 211 D CA 0.407 54.571 54.000 0.273 0.000 0.892 211 D CB 0.042 41.030 40.800 0.313 0.000 1.040 211 D HN 0.125 nan 8.370 nan 0.000 0.463 212 I N -0.065 120.719 120.570 0.356 0.000 2.339 212 I HA -0.106 4.062 4.170 -0.003 0.000 0.245 212 I C 2.409 178.835 176.117 0.514 0.000 1.096 212 I CA 0.369 61.958 61.300 0.481 0.000 1.408 212 I CB -0.067 38.197 38.000 0.440 0.000 1.092 212 I HN 0.164 nan 8.210 nan 0.000 0.423 213 W N 3.716 125.174 121.300 0.264 0.000 2.318 213 W HA -0.170 4.486 4.660 -0.008 0.000 0.313 213 W C -0.776 175.907 176.519 0.273 0.000 1.221 213 W CA 1.847 59.328 57.345 0.226 0.000 1.266 213 W CB -1.314 28.159 29.460 0.022 0.000 1.150 213 W HN 0.082 nan 8.180 nan 0.000 0.496 214 P HA -0.122 nan 4.420 nan 0.000 0.218 214 P C 0.169 177.509 177.300 0.067 0.000 1.149 214 P CA 1.702 64.879 63.100 0.128 0.000 0.817 214 P CB -0.059 31.735 31.700 0.157 0.000 0.785 215 N N -1.712 117.048 118.700 0.100 0.000 2.751 215 N HA 0.119 4.858 4.740 -0.003 0.000 0.238 215 N C -2.261 173.330 175.510 0.135 0.000 1.351 215 N CA -1.648 51.440 53.050 0.062 0.000 0.751 215 N CB 0.726 39.222 38.487 0.016 0.000 1.342 215 N HN -0.094 nan 8.380 nan 0.000 0.540 216 P HA -0.037 nan 4.420 nan 0.000 0.222 216 P C 1.609 178.991 177.300 0.136 0.000 1.153 216 P CA 0.299 63.528 63.100 0.215 0.000 0.798 216 P CB 0.915 32.695 31.700 0.134 0.000 0.796 217 L N 0.109 121.410 121.223 0.131 0.000 2.127 217 L HA -0.188 4.150 4.340 -0.003 0.000 0.211 217 L C 2.989 179.862 176.870 0.004 0.000 1.089 217 L CA 1.636 56.544 54.840 0.114 0.000 0.757 217 L CB -0.829 41.277 42.059 0.079 0.000 0.899 217 L HN 0.093 nan 8.230 nan 0.000 0.434 218 Q N -0.494 119.245 119.800 -0.102 0.000 2.248 218 Q HA -0.245 4.093 4.340 -0.003 0.000 0.208 218 Q C 1.727 177.452 176.000 -0.459 0.000 0.984 218 Q CA 2.019 57.636 55.803 -0.309 0.000 0.875 218 Q CB -0.105 28.379 28.738 -0.423 0.000 0.910 218 Q HN 0.554 nan 8.270 nan 0.000 0.433 219 Y N -2.040 118.261 120.300 0.002 0.000 2.353 219 Y HA -0.017 4.530 4.550 -0.005 0.000 0.294 219 Y C 1.924 177.764 175.900 -0.100 0.000 1.135 219 Y CA 0.396 58.480 58.100 -0.027 0.000 1.176 219 Y CB -0.471 38.021 38.460 0.052 0.000 1.124 219 Y HN 0.117 nan 8.280 nan 0.000 0.537 220 Y N 1.128 121.329 120.300 -0.166 0.000 2.062 220 Y HA -0.324 4.224 4.550 -0.003 0.000 0.276 220 Y C 1.743 177.538 175.900 -0.174 0.000 1.189 220 Y CA 1.918 59.820 58.100 -0.331 0.000 1.130 220 Y CB -0.428 37.684 38.460 -0.580 0.000 0.959 220 Y HN 0.043 nan 8.280 nan 0.000 0.499 221 L N -0.255 120.895 121.223 -0.122 0.000 2.599 221 L HA 0.062 4.401 4.340 -0.003 0.000 0.230 221 L C -0.374 176.408 176.870 -0.147 0.000 1.141 221 L CA -0.146 54.608 54.840 -0.143 0.000 0.877 221 L CB 0.217 42.269 42.059 -0.011 0.000 1.009 221 L HN -0.022 nan 8.230 nan 0.000 0.447 222 V N 0.086 119.919 119.914 -0.134 0.000 2.380 222 V HA 0.294 4.412 4.120 -0.003 0.000 0.272 222 V C -1.969 174.080 176.094 -0.074 0.000 1.011 222 V CA -1.437 60.803 62.300 -0.100 0.000 0.826 222 V CB 0.841 32.602 31.823 -0.103 0.000 1.040 222 V HN 0.019 nan 8.190 nan 0.000 0.441 223 P HA 0.000 nan 4.420 nan 0.000 0.216 223 P CA 0.000 63.063 63.100 -0.062 0.000 0.800 223 P CB 0.000 31.660 31.700 -0.066 0.000 0.726