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 3bbd_1_A DATA FIRST_RESID 2 DATA SEQUENCE TYNIILAKSA LELIPEEIKN KIRKSRVYKY DILDSNYHYK AXEKLKDKEX DATA SEQUENCE RGRPDIIHIS LLNILDSPIN HEKKLNIYIH TYDDKVLKIN PETRLPRNYF DATA SEQUENCE RFLGVXEKVL KGERNHLIKX EEKTLEDLLN EINAKKIAIX TKTGKLTHPK DATA SEQUENCE LLKEYDTFII GGFPYGKLKI NKEKVFGDIK EISIYNKGLX AWTVCGIICY DATA SEQUENCE SLSF 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.520 174.700 -0.301 0.000 1.109 2 T CA 0.000 61.978 62.100 -0.203 0.000 1.349 2 T CB 0.000 68.846 68.868 -0.036 0.000 0.612 3 Y N 0.492 120.858 120.300 0.110 0.000 2.509 3 Y HA 0.658 5.208 4.550 0.000 0.000 0.341 3 Y C 0.503 176.507 175.900 0.175 0.000 1.038 3 Y CA -1.064 57.139 58.100 0.172 0.000 1.089 3 Y CB 1.745 40.374 38.460 0.282 0.000 1.241 3 Y HN 0.605 nan 8.280 nan 0.000 0.468 4 N N 2.630 121.547 118.700 0.362 0.000 2.400 4 N HA 0.401 5.141 4.740 0.000 0.000 0.288 4 N C -1.423 174.311 175.510 0.373 0.000 1.024 4 N CA -0.408 52.845 53.050 0.337 0.000 0.894 4 N CB 2.445 41.102 38.487 0.283 0.000 1.173 4 N HN 0.652 nan 8.380 nan 0.000 0.487 5 I N 2.823 123.585 120.570 0.319 0.000 2.406 5 I HA 0.461 4.631 4.170 0.000 0.000 0.290 5 I C -1.127 175.142 176.117 0.254 0.000 0.999 5 I CA -0.749 60.713 61.300 0.269 0.000 1.124 5 I CB 0.942 39.031 38.000 0.148 0.000 1.289 5 I HN 0.389 nan 8.210 nan 0.000 0.441 6 I N 7.993 128.696 120.570 0.222 0.000 2.418 6 I HA 0.326 4.496 4.170 0.000 0.000 0.287 6 I C -0.899 175.307 176.117 0.149 0.000 1.008 6 I CA -0.591 60.837 61.300 0.214 0.000 1.104 6 I CB 1.835 39.934 38.000 0.164 0.000 1.264 6 I HN 0.407 nan 8.210 nan 0.000 0.438 7 L N 6.271 127.587 121.223 0.155 0.000 2.261 7 L HA 0.654 4.994 4.340 0.000 0.000 0.289 7 L C 0.327 177.308 176.870 0.184 0.000 1.059 7 L CA -0.005 54.908 54.840 0.122 0.000 0.816 7 L CB 1.083 43.210 42.059 0.112 0.000 1.191 7 L HN 0.726 nan 8.230 nan 0.000 0.431 8 A N 3.179 126.110 122.820 0.185 0.000 2.322 8 A HA 0.572 4.892 4.320 0.000 0.000 0.327 8 A C 0.244 178.086 177.584 0.431 0.000 1.134 8 A CA -0.644 51.590 52.037 0.328 0.000 0.831 8 A CB 0.834 19.959 19.000 0.208 0.000 1.288 8 A HN 0.705 nan 8.150 nan 0.000 0.472 9 K N 0.289 121.049 120.400 0.599 0.000 3.078 9 K HA -0.127 4.194 4.320 0.000 0.000 0.261 9 K C -0.078 176.790 176.600 0.447 0.000 0.947 9 K CA 0.837 57.384 56.287 0.433 0.000 0.702 9 K CB -1.673 31.072 32.500 0.408 0.000 1.318 9 K HN 0.622 nan 8.250 nan 0.000 0.473 10 S N 0.298 116.185 115.700 0.311 0.000 2.562 10 S HA 0.227 4.698 4.470 0.000 0.000 0.281 10 S C 0.915 175.689 174.600 0.290 0.000 1.333 10 S CA -0.020 58.356 58.200 0.295 0.000 1.052 10 S CB 1.360 64.688 63.200 0.214 0.000 0.884 10 S HN 0.417 nan 8.310 nan 0.000 0.506 11 A N 2.947 125.946 122.820 0.297 0.000 3.074 11 A HA 0.385 4.705 4.320 0.000 0.000 0.251 11 A C -0.196 177.517 177.584 0.216 0.000 1.695 11 A CA -0.121 52.062 52.037 0.243 0.000 1.343 11 A CB -0.859 18.290 19.000 0.248 0.000 1.078 11 A HN 0.566 nan 8.150 nan 0.000 0.644 12 L N 0.021 121.361 121.223 0.195 0.000 2.427 12 L HA 0.603 4.943 4.340 0.000 0.000 0.264 12 L C -0.779 176.163 176.870 0.119 0.000 0.989 12 L CA 0.141 55.083 54.840 0.170 0.000 0.865 12 L CB 1.128 43.296 42.059 0.183 0.000 1.209 12 L HN 0.472 nan 8.230 nan 0.000 0.430 13 E N 3.645 123.907 120.200 0.104 0.000 2.413 13 E HA 0.476 4.826 4.350 0.000 0.000 0.277 13 E C -1.199 175.439 176.600 0.064 0.000 0.958 13 E CA -1.002 55.445 56.400 0.078 0.000 0.779 13 E CB 2.066 31.815 29.700 0.081 0.000 1.278 13 E HN 0.425 nan 8.360 nan 0.000 0.456 14 L N 1.454 122.702 121.223 0.041 0.000 2.476 14 L HA 0.216 4.556 4.340 0.000 0.000 0.264 14 L C 0.369 177.254 176.870 0.025 0.000 1.224 14 L CA -0.243 54.615 54.840 0.030 0.000 0.821 14 L CB 0.023 42.089 42.059 0.012 0.000 1.101 14 L HN 0.421 nan 8.230 nan 0.000 0.488 15 I N 2.612 123.185 120.570 0.005 0.000 2.662 15 I HA -0.001 4.169 4.170 0.000 0.000 0.285 15 I C -1.843 174.255 176.117 -0.031 0.000 1.161 15 I CA -1.222 60.053 61.300 -0.040 0.000 1.415 15 I CB 0.072 38.009 38.000 -0.106 0.000 1.385 15 I HN 0.331 nan 8.210 nan 0.000 0.552 16 P HA -0.007 nan 4.420 nan 0.000 0.268 16 P C 0.561 177.848 177.300 -0.021 0.000 1.204 16 P CA -0.131 62.961 63.100 -0.013 0.000 0.768 16 P CB 0.569 32.261 31.700 -0.013 0.000 0.842 17 E N 2.652 122.846 120.200 -0.009 0.000 2.130 17 E HA -0.240 4.110 4.350 0.000 0.000 0.196 17 E C 1.384 177.975 176.600 -0.014 0.000 0.998 17 E CA 1.596 57.989 56.400 -0.012 0.000 0.806 17 E CB -0.071 29.627 29.700 -0.003 0.000 0.738 17 E HN 0.612 nan 8.360 nan 0.000 0.459 18 E N 0.263 120.457 120.200 -0.009 0.000 2.147 18 E HA -0.199 4.152 4.350 0.000 0.000 0.199 18 E C 2.082 178.671 176.600 -0.018 0.000 1.005 18 E CA 1.542 57.937 56.400 -0.009 0.000 0.810 18 E CB -0.415 29.283 29.700 -0.002 0.000 0.736 18 E HN 0.481 nan 8.360 nan 0.000 0.460 19 I N -2.818 117.733 120.570 -0.031 0.000 4.025 19 I HA 0.209 4.379 4.170 0.000 0.000 0.336 19 I C 1.341 177.425 176.117 -0.055 0.000 1.390 19 I CA -0.356 60.919 61.300 -0.041 0.000 1.099 19 I CB 0.421 38.393 38.000 -0.047 0.000 1.049 19 I HN -0.192 nan 8.210 nan 0.000 0.394 20 K N 1.475 121.845 120.400 -0.050 0.000 2.147 20 K HA -0.055 4.265 4.320 0.000 0.000 0.205 20 K C 1.162 177.738 176.600 -0.040 0.000 1.049 20 K CA 1.328 57.583 56.287 -0.053 0.000 0.936 20 K CB -0.249 32.226 32.500 -0.042 0.000 0.722 20 K HN 0.389 nan 8.250 nan 0.000 0.446 21 N N 1.126 119.808 118.700 -0.030 0.000 2.520 21 N HA -0.094 4.646 4.740 0.000 0.000 0.185 21 N C 0.819 176.314 175.510 -0.024 0.000 1.068 21 N CA 1.041 54.077 53.050 -0.023 0.000 0.911 21 N CB 0.151 38.627 38.487 -0.018 0.000 0.961 21 N HN 0.244 nan 8.380 nan 0.000 0.446 22 K N -0.278 120.103 120.400 -0.031 0.000 2.353 22 K HA 0.235 4.556 4.320 0.000 0.000 0.195 22 K C -0.014 176.566 176.600 -0.032 0.000 1.031 22 K CA -0.008 56.260 56.287 -0.031 0.000 1.079 22 K CB 1.056 33.535 32.500 -0.034 0.000 0.857 22 K HN 0.018 nan 8.250 nan 0.000 0.535 23 I N 2.419 122.967 120.570 -0.037 0.000 2.337 23 I HA 0.132 4.302 4.170 0.000 0.000 0.291 23 I C 0.092 176.212 176.117 0.005 0.000 1.046 23 I CA -0.108 61.179 61.300 -0.022 0.000 1.324 23 I CB 0.656 38.611 38.000 -0.076 0.000 1.409 23 I HN 0.038 nan 8.210 nan 0.000 0.494 24 R N 5.820 126.337 120.500 0.028 0.000 2.202 24 R HA 0.182 4.522 4.340 0.000 0.000 0.334 24 R C -0.157 176.180 176.300 0.062 0.000 1.036 24 R CA -0.780 55.339 56.100 0.032 0.000 0.878 24 R CB 0.853 31.166 30.300 0.023 0.000 1.067 24 R HN 0.400 nan 8.270 nan 0.000 0.457 25 K N 1.957 122.384 120.400 0.045 0.000 2.401 25 K HA 0.051 4.371 4.320 0.000 0.000 0.278 25 K C 0.030 176.660 176.600 0.051 0.000 1.018 25 K CA 0.258 56.575 56.287 0.051 0.000 0.981 25 K CB 1.224 33.730 32.500 0.011 0.000 0.933 25 K HN 0.728 nan 8.250 nan 0.000 0.477 26 S N 1.610 117.351 115.700 0.068 0.000 2.588 26 S HA 0.406 4.876 4.470 0.000 0.000 0.275 26 S C 0.459 175.081 174.600 0.036 0.000 1.130 26 S CA -0.983 57.255 58.200 0.064 0.000 0.855 26 S CB 1.901 65.164 63.200 0.104 0.000 1.116 26 S HN 0.570 nan 8.310 nan 0.000 0.472 27 R N 0.719 121.237 120.500 0.029 0.000 2.280 27 R HA 0.028 4.369 4.340 0.000 0.000 0.207 27 R C 1.940 178.264 176.300 0.040 0.000 1.043 27 R CA 1.226 57.327 56.100 0.002 0.000 1.006 27 R CB -0.607 29.696 30.300 0.006 0.000 0.885 27 R HN 0.697 nan 8.270 nan 0.000 0.467 28 V N -2.533 117.450 119.914 0.115 0.000 2.667 28 V HA -0.069 4.051 4.120 0.000 0.000 0.252 28 V C 0.371 176.604 176.094 0.231 0.000 1.065 28 V CA 0.895 63.326 62.300 0.218 0.000 1.083 28 V CB -0.459 31.537 31.823 0.288 0.000 0.692 28 V HN 0.161 nan 8.190 nan 0.000 0.468 29 Y N 1.087 121.325 120.300 -0.103 0.000 2.445 29 Y HA 0.526 5.076 4.550 0.000 0.000 0.332 29 Y C 0.359 176.052 175.900 -0.344 0.000 1.037 29 Y CA -1.211 56.663 58.100 -0.378 0.000 1.296 29 Y CB 1.323 39.399 38.460 -0.638 0.000 1.099 29 Y HN 0.026 nan 8.280 nan 0.000 0.496 30 K N 5.892 125.777 120.400 -0.858 0.000 2.814 30 K HA 0.225 4.545 4.320 0.000 0.000 0.213 30 K C -1.491 174.427 176.600 -1.136 0.000 1.113 30 K CA -0.093 55.714 56.287 -0.800 0.000 1.145 30 K CB 0.333 32.435 32.500 -0.664 0.000 0.948 30 K HN 0.428 nan 8.250 nan 0.000 0.464 31 Y N -0.409 119.362 120.300 -0.882 0.000 2.468 31 Y HA 0.173 4.723 4.550 0.000 0.000 0.342 31 Y C 0.704 176.432 175.900 -0.286 0.000 1.021 31 Y CA -1.196 56.517 58.100 -0.646 0.000 1.079 31 Y CB 1.238 39.185 38.460 -0.855 0.000 1.226 31 Y HN 0.020 nan 8.280 nan 0.000 0.460 32 D N 2.478 122.868 120.400 -0.017 0.000 2.413 32 D HA 0.182 4.822 4.640 0.000 0.000 0.237 32 D C -0.312 176.039 176.300 0.086 0.000 1.171 32 D CA 0.613 54.631 54.000 0.031 0.000 0.839 32 D CB -0.083 40.707 40.800 -0.017 0.000 0.950 32 D HN 0.375 nan 8.370 nan 0.000 0.499 33 I N 1.057 121.732 120.570 0.175 0.000 2.377 33 I HA 0.115 4.285 4.170 0.000 0.000 0.293 33 I C 0.067 176.412 176.117 0.381 0.000 0.987 33 I CA -1.145 60.272 61.300 0.194 0.000 1.185 33 I CB 2.013 40.069 38.000 0.095 0.000 1.341 33 I HN -0.218 nan 8.210 nan 0.000 0.455 34 L N 6.755 128.141 121.223 0.272 0.000 2.513 34 L HA 0.124 4.464 4.340 0.000 0.000 0.272 34 L C -0.424 176.668 176.870 0.371 0.000 1.187 34 L CA 1.112 56.157 54.840 0.341 0.000 0.895 34 L CB -0.018 42.140 42.059 0.166 0.000 1.147 34 L HN 0.512 nan 8.230 nan 0.000 0.483 35 D N 1.878 122.523 120.400 0.409 0.000 2.616 35 D HA 0.147 4.788 4.640 0.000 0.000 0.238 35 D C 0.707 177.067 176.300 0.101 0.000 1.354 35 D CA 0.262 54.377 54.000 0.193 0.000 0.970 35 D CB 1.712 42.581 40.800 0.116 0.000 1.369 35 D HN 0.587 nan 8.370 nan 0.000 0.585 36 S N 3.160 118.944 115.700 0.139 0.000 2.469 36 S HA -0.143 4.327 4.470 0.000 0.000 0.238 36 S C 1.378 176.030 174.600 0.087 0.000 0.998 36 S CA 0.574 58.854 58.200 0.134 0.000 0.957 36 S CB -0.057 63.206 63.200 0.106 0.000 0.764 36 S HN 0.437 nan 8.310 nan 0.000 0.514 37 N N 1.013 119.689 118.700 -0.039 0.000 2.223 37 N HA -0.056 4.684 4.740 0.000 0.000 0.185 37 N C 0.911 176.194 175.510 -0.379 0.000 1.016 37 N CA 1.572 54.454 53.050 -0.279 0.000 0.863 37 N CB -0.351 37.882 38.487 -0.424 0.000 0.983 37 N HN 0.683 nan 8.380 nan 0.000 0.429 38 Y N -1.509 118.697 120.300 -0.157 0.000 2.535 38 Y HA 0.212 4.762 4.550 0.000 0.000 0.264 38 Y C 1.117 176.876 175.900 -0.235 0.000 1.087 38 Y CA 0.166 58.092 58.100 -0.289 0.000 1.285 38 Y CB 0.212 38.172 38.460 -0.832 0.000 1.200 38 Y HN 0.176 nan 8.280 nan 0.000 0.514 39 H N -1.527 117.620 119.070 0.128 0.000 2.592 39 H HA 0.072 4.629 4.556 0.000 0.000 0.279 39 H C 1.073 176.385 175.328 -0.026 0.000 1.089 39 H CA -0.050 56.005 56.048 0.012 0.000 1.150 39 H CB -0.006 29.780 29.762 0.040 0.000 1.575 39 H HN 0.440 nan 8.280 nan 0.000 0.547 40 Y N 0.836 121.175 120.300 0.065 0.000 2.181 40 Y HA -0.243 4.308 4.550 0.000 0.000 0.284 40 Y C 1.792 177.709 175.900 0.029 0.000 1.179 40 Y CA 0.762 58.878 58.100 0.027 0.000 1.179 40 Y CB -0.271 38.179 38.460 -0.017 0.000 0.973 40 Y HN -0.080 nan 8.280 nan 0.000 0.519 41 K N 1.477 121.663 120.400 -0.356 0.000 2.031 41 K HA 0.095 4.415 4.320 0.000 0.000 0.205 41 K C 1.522 178.070 176.600 -0.087 0.000 1.049 41 K CA 0.850 57.015 56.287 -0.205 0.000 0.939 41 K CB -0.813 31.504 32.500 -0.305 0.000 0.717 41 K HN 0.434 nan 8.250 nan 0.000 0.438 45 K N 1.112 121.512 120.400 -0.000 0.000 2.618 45 K HA 0.351 4.671 4.320 0.000 0.000 0.207 45 K C -0.218 176.381 176.600 -0.002 0.000 1.058 45 K CA -0.375 55.912 56.287 -0.000 0.000 1.086 45 K CB 0.709 33.209 32.500 0.000 0.000 0.827 45 K HN -0.110 nan 8.250 nan 0.000 0.481 46 L N 2.365 123.583 121.223 -0.008 0.000 2.367 46 L HA 0.188 4.529 4.340 0.000 0.000 0.275 46 L C -0.024 176.836 176.870 -0.016 0.000 1.129 46 L CA -0.040 54.789 54.840 -0.017 0.000 0.839 46 L CB 0.860 42.900 42.059 -0.033 0.000 1.133 46 L HN 0.228 nan 8.230 nan 0.000 0.453 47 K N 4.451 124.848 120.400 -0.004 0.000 2.484 47 K HA -0.041 4.279 4.320 0.000 0.000 0.280 47 K C -0.165 176.429 176.600 -0.011 0.000 1.013 47 K CA 0.341 56.639 56.287 0.019 0.000 1.029 47 K CB 0.165 32.703 32.500 0.062 0.000 0.902 47 K HN 0.796 nan 8.250 nan 0.000 0.481 48 D N 2.099 122.508 120.400 0.015 0.000 2.837 48 D HA -0.195 4.445 4.640 0.000 0.000 0.230 48 D C 0.840 177.101 176.300 -0.065 0.000 1.152 48 D CA 1.470 55.472 54.000 0.004 0.000 0.736 48 D CB -0.588 40.260 40.800 0.080 0.000 1.084 48 D HN 0.837 nan 8.370 nan 0.000 0.429 49 K N -0.094 120.278 120.400 -0.047 0.000 2.160 49 K HA -0.153 4.168 4.320 0.000 0.000 0.206 49 K C 0.784 177.374 176.600 -0.016 0.000 1.047 49 K CA 0.968 57.229 56.287 -0.043 0.000 0.930 49 K CB 0.049 32.539 32.500 -0.017 0.000 0.720 49 K HN 0.125 nan 8.250 nan 0.000 0.450 53 G N 1.525 110.381 108.800 0.094 0.000 2.272 53 G HA2 -0.255 3.706 3.960 0.000 0.000 0.280 53 G HA3 -0.255 3.706 3.960 0.000 0.000 0.280 53 G C -0.320 174.691 174.900 0.185 0.000 1.067 53 G CA 0.016 45.208 45.100 0.154 0.000 0.902 53 G HN 0.222 nan 8.290 nan 0.000 0.500 54 R N -0.749 119.875 120.500 0.208 0.000 2.738 54 R HA 0.255 4.595 4.340 0.000 0.000 0.280 54 R C -1.932 174.538 176.300 0.284 0.000 1.456 54 R CA -1.503 54.733 56.100 0.227 0.000 1.612 54 R CB 1.091 31.515 30.300 0.207 0.000 1.286 54 R HN 0.209 nan 8.270 nan 0.000 0.660 55 P HA -0.133 nan 4.420 nan 0.000 0.223 55 P C 0.927 178.535 177.300 0.513 0.000 1.151 55 P CA 0.965 64.338 63.100 0.455 0.000 0.787 55 P CB 0.228 32.227 31.700 0.499 0.000 0.788 56 D N 0.300 120.956 120.400 0.427 0.000 2.190 56 D HA -0.190 4.451 4.640 0.000 0.000 0.200 56 D C 1.826 178.214 176.300 0.147 0.000 0.992 56 D CA 1.085 55.203 54.000 0.196 0.000 0.854 56 D CB -0.927 39.803 40.800 -0.116 0.000 0.936 56 D HN 0.222 nan 8.370 nan 0.000 0.462 57 I N 0.488 121.197 120.570 0.232 0.000 2.286 57 I HA -0.240 3.930 4.170 0.000 0.000 0.248 57 I C 2.354 178.607 176.117 0.225 0.000 1.115 57 I CA 0.610 62.089 61.300 0.298 0.000 1.392 57 I CB -0.136 38.031 38.000 0.278 0.000 1.065 57 I HN -0.019 nan 8.210 nan 0.000 0.418 58 I N -0.045 120.653 120.570 0.215 0.000 2.353 58 I HA -0.275 3.895 4.170 0.000 0.000 0.248 58 I C 2.497 178.643 176.117 0.049 0.000 1.119 58 I CA 1.599 63.017 61.300 0.197 0.000 1.417 58 I CB -1.796 36.401 38.000 0.328 0.000 1.078 58 I HN 0.381 nan 8.210 nan 0.000 0.421 59 H N 1.131 120.006 119.070 -0.325 0.000 2.267 59 H HA -0.170 4.386 4.556 0.000 0.000 0.297 59 H C 2.439 177.541 175.328 -0.376 0.000 1.080 59 H CA 2.106 57.671 56.048 -0.804 0.000 1.278 59 H CB 0.221 29.415 29.762 -0.947 0.000 1.365 59 H HN 0.182 nan 8.280 nan 0.000 0.489 60 I N 0.312 120.671 120.570 -0.352 0.000 2.252 60 I HA -0.239 3.931 4.170 0.000 0.000 0.245 60 I C 2.785 178.788 176.117 -0.191 0.000 1.102 60 I CA 1.038 62.083 61.300 -0.426 0.000 1.385 60 I CB -0.245 37.355 38.000 -0.666 0.000 1.064 60 I HN 0.177 nan 8.210 nan 0.000 0.414 61 S N 0.784 116.488 115.700 0.007 0.000 2.359 61 S HA -0.135 4.335 4.470 0.000 0.000 0.224 61 S C 2.025 176.617 174.600 -0.013 0.000 1.035 61 S CA 1.343 59.584 58.200 0.068 0.000 1.018 61 S CB -0.415 62.849 63.200 0.106 0.000 0.876 61 S HN 0.337 nan 8.310 nan 0.000 0.448 62 L N 0.957 122.161 121.223 -0.033 0.000 2.093 62 L HA -0.045 4.295 4.340 0.000 0.000 0.208 62 L C 2.213 179.041 176.870 -0.070 0.000 1.085 62 L CA 0.825 55.651 54.840 -0.024 0.000 0.755 62 L CB -0.512 41.572 42.059 0.041 0.000 0.904 62 L HN 0.296 nan 8.230 nan 0.000 0.435 63 L N -0.297 120.833 121.223 -0.155 0.000 2.079 63 L HA -0.264 4.076 4.340 0.000 0.000 0.210 63 L C 2.338 179.152 176.870 -0.093 0.000 1.081 63 L CA 1.154 55.896 54.840 -0.162 0.000 0.752 63 L CB -0.628 41.249 42.059 -0.303 0.000 0.896 63 L HN 0.391 nan 8.230 nan 0.000 0.433 64 N N 0.218 118.870 118.700 -0.080 0.000 2.106 64 N HA -0.099 4.641 4.740 0.000 0.000 0.188 64 N C 1.898 177.386 175.510 -0.037 0.000 1.029 64 N CA 1.277 54.312 53.050 -0.025 0.000 0.848 64 N CB -0.201 38.278 38.487 -0.014 0.000 1.007 64 N HN 0.268 nan 8.380 nan 0.000 0.423 65 I N 0.926 121.457 120.570 -0.066 0.000 2.179 65 I HA -0.222 3.948 4.170 0.000 0.000 0.242 65 I C 2.008 178.070 176.117 -0.092 0.000 1.088 65 I CA 0.888 62.137 61.300 -0.084 0.000 1.357 65 I CB -0.218 37.743 38.000 -0.065 0.000 1.051 65 I HN 0.052 nan 8.210 nan 0.000 0.409 66 L N 0.025 121.198 121.223 -0.083 0.000 2.201 66 L HA -0.204 4.137 4.340 0.000 0.000 0.212 66 L C 1.643 178.397 176.870 -0.194 0.000 1.105 66 L CA 1.158 55.931 54.840 -0.111 0.000 0.775 66 L CB -0.408 41.617 42.059 -0.057 0.000 0.913 66 L HN 0.252 nan 8.230 nan 0.000 0.440 67 D N -0.606 119.727 120.400 -0.111 0.000 2.339 67 D HA -0.017 4.623 4.640 0.000 0.000 0.217 67 D C 0.890 177.176 176.300 -0.022 0.000 1.050 67 D CA -0.025 53.947 54.000 -0.046 0.000 0.856 67 D CB 0.299 41.157 40.800 0.097 0.000 0.922 67 D HN 0.175 nan 8.370 nan 0.000 0.518 68 S N -0.525 115.133 115.700 -0.071 0.000 2.576 68 S HA 0.207 4.677 4.470 0.000 0.000 0.276 68 S C -1.632 172.990 174.600 0.037 0.000 1.339 68 S CA -1.051 57.205 58.200 0.093 0.000 1.039 68 S CB 1.614 64.864 63.200 0.083 0.000 0.902 68 S HN -0.128 nan 8.310 nan 0.000 0.516 69 P HA -0.139 nan 4.420 nan 0.000 0.216 69 P C 1.486 178.802 177.300 0.027 0.000 1.153 69 P CA 0.661 63.840 63.100 0.132 0.000 0.858 69 P CB -0.055 31.633 31.700 -0.019 0.000 0.789 70 I N -0.543 120.005 120.570 -0.037 0.000 2.335 70 I HA -0.256 3.914 4.170 0.000 0.000 0.251 70 I C 1.886 177.993 176.117 -0.017 0.000 1.129 70 I CA 1.699 62.979 61.300 -0.034 0.000 1.402 70 I CB -0.742 37.221 38.000 -0.062 0.000 1.069 70 I HN -0.131 nan 8.210 nan 0.000 0.424 71 N N -0.517 118.137 118.700 -0.078 0.000 2.171 71 N HA -0.199 4.541 4.740 0.000 0.000 0.184 71 N C 1.975 177.418 175.510 -0.111 0.000 1.021 71 N CA 1.360 54.338 53.050 -0.119 0.000 0.854 71 N CB -0.192 38.174 38.487 -0.201 0.000 0.994 71 N HN 0.417 nan 8.380 nan 0.000 0.426 72 H N 0.165 119.241 119.070 0.011 0.000 2.456 72 H HA -0.008 4.548 4.556 0.000 0.000 0.296 72 H C 0.849 176.181 175.328 0.008 0.000 1.079 72 H CA 1.013 57.066 56.048 0.009 0.000 1.322 72 H CB 0.089 29.857 29.762 0.010 0.000 1.388 72 H HN 0.532 nan 8.280 nan 0.000 0.538 73 E N 0.665 120.926 120.200 0.102 0.000 2.465 73 E HA -0.007 4.343 4.350 0.000 0.000 0.191 73 E C 0.238 176.866 176.600 0.047 0.000 1.053 73 E CA -0.192 56.247 56.400 0.064 0.000 0.869 73 E CB 0.412 30.139 29.700 0.045 0.000 0.977 73 E HN 0.085 nan 8.360 nan 0.000 0.483 74 K N 0.161 120.583 120.400 0.038 0.000 3.129 74 K HA -0.224 4.096 4.320 0.000 0.000 0.273 74 K C 0.002 176.623 176.600 0.035 0.000 1.123 74 K CA 0.772 57.075 56.287 0.027 0.000 0.800 74 K CB -1.653 30.862 32.500 0.026 0.000 1.238 74 K HN 0.242 nan 8.250 nan 0.000 0.492 75 K N 0.172 120.606 120.400 0.056 0.000 2.397 75 K HA 0.267 4.587 4.320 0.000 0.000 0.202 75 K C 0.454 177.145 176.600 0.152 0.000 1.022 75 K CA 0.051 56.396 56.287 0.096 0.000 1.141 75 K CB 0.443 33.030 32.500 0.145 0.000 0.857 75 K HN 0.094 nan 8.250 nan 0.000 0.514 76 L N 1.330 122.611 121.223 0.095 0.000 2.365 76 L HA 0.366 4.706 4.340 0.000 0.000 0.273 76 L C -0.690 176.202 176.870 0.036 0.000 1.000 76 L CA -1.030 53.873 54.840 0.104 0.000 0.819 76 L CB 1.688 43.781 42.059 0.056 0.000 1.284 76 L HN 0.050 nan 8.230 nan 0.000 0.418 77 N N 3.911 122.642 118.700 0.052 0.000 2.419 77 N HA 0.551 5.291 4.740 0.000 0.000 0.277 77 N C -0.893 174.507 175.510 -0.184 0.000 1.006 77 N CA -0.297 52.706 53.050 -0.079 0.000 0.923 77 N CB 2.488 41.005 38.487 0.051 0.000 1.140 77 N HN 0.414 nan 8.380 nan 0.000 0.488 78 I N 2.720 123.046 120.570 -0.407 0.000 2.406 78 I HA 0.345 4.516 4.170 0.000 0.000 0.290 78 I C -1.006 174.818 176.117 -0.488 0.000 0.999 78 I CA -0.668 60.465 61.300 -0.279 0.000 1.124 78 I CB 0.747 38.664 38.000 -0.138 0.000 1.289 78 I HN 0.321 nan 8.210 nan 0.000 0.441 79 Y N 5.965 126.310 120.300 0.076 0.000 2.477 79 Y HA 0.556 5.106 4.550 0.000 0.000 0.347 79 Y C -0.346 175.616 175.900 0.103 0.000 0.981 79 Y CA -1.033 57.118 58.100 0.086 0.000 1.033 79 Y CB 1.984 40.497 38.460 0.088 0.000 1.245 79 Y HN 0.228 nan 8.280 nan 0.000 0.455 80 I N 3.570 124.295 120.570 0.259 0.000 2.355 80 I HA 0.155 4.325 4.170 0.000 0.000 0.288 80 I C -0.300 175.958 176.117 0.236 0.000 0.999 80 I CA -0.516 60.916 61.300 0.219 0.000 1.163 80 I CB 0.901 39.003 38.000 0.171 0.000 1.316 80 I HN 0.718 nan 8.210 nan 0.000 0.454 81 H N 6.109 125.270 119.070 0.151 0.000 2.467 81 H HA 0.434 4.991 4.556 0.000 0.000 0.326 81 H C -0.647 174.763 175.328 0.137 0.000 1.094 81 H CA -0.159 55.962 56.048 0.120 0.000 1.253 81 H CB 1.604 31.418 29.762 0.087 0.000 1.439 81 H HN 0.692 nan 8.280 nan 0.000 0.479 82 T N 1.444 115.717 114.554 -0.468 0.000 2.944 82 T HA 0.041 4.392 4.350 0.000 0.000 0.284 82 T C 1.260 175.799 174.700 -0.268 0.000 1.010 82 T CA -0.755 61.224 62.100 -0.203 0.000 1.025 82 T CB 0.984 69.823 68.868 -0.049 0.000 1.079 82 T HN 0.679 nan 8.240 nan 0.000 0.516 83 Y N 1.624 121.878 120.300 -0.076 0.000 2.139 83 Y HA -0.217 4.333 4.550 0.000 0.000 0.282 83 Y C 1.826 177.701 175.900 -0.042 0.000 1.179 83 Y CA 2.529 60.620 58.100 -0.014 0.000 1.161 83 Y CB -0.164 38.317 38.460 0.035 0.000 0.970 83 Y HN 0.812 nan 8.280 nan 0.000 0.511 84 D N -1.397 119.045 120.400 0.069 0.000 2.395 84 D HA 0.010 4.651 4.640 0.000 0.000 0.226 84 D C -0.435 175.837 176.300 -0.047 0.000 1.146 84 D CA 0.605 54.622 54.000 0.028 0.000 0.830 84 D CB -0.682 40.193 40.800 0.125 0.000 0.958 84 D HN 0.335 nan 8.370 nan 0.000 0.501 85 D N 0.373 120.683 120.400 -0.151 0.000 2.716 85 D HA -0.151 4.489 4.640 0.000 0.000 0.239 85 D C -0.522 175.763 176.300 -0.026 0.000 1.125 85 D CA 0.674 54.637 54.000 -0.061 0.000 0.681 85 D CB -1.188 39.650 40.800 0.064 0.000 1.070 85 D HN 0.504 nan 8.370 nan 0.000 0.432 86 K N -0.249 120.105 120.400 -0.077 0.000 2.156 86 K HA 0.669 4.989 4.320 0.000 0.000 0.254 86 K C -0.072 176.541 176.600 0.021 0.000 0.950 86 K CA -0.818 55.467 56.287 -0.003 0.000 0.849 86 K CB 2.548 35.051 32.500 0.004 0.000 1.100 86 K HN -0.161 nan 8.250 nan 0.000 0.434 87 V N 4.263 124.230 119.914 0.088 0.000 2.444 87 V HA 0.337 4.457 4.120 0.000 0.000 0.294 87 V C -0.597 175.582 176.094 0.141 0.000 1.022 87 V CA -0.869 61.519 62.300 0.148 0.000 0.850 87 V CB 1.284 33.208 31.823 0.169 0.000 0.992 87 V HN 0.567 nan 8.190 nan 0.000 0.426 88 L N 4.722 126.038 121.223 0.154 0.000 2.272 88 L HA 0.567 4.907 4.340 0.000 0.000 0.289 88 L C 0.092 177.055 176.870 0.155 0.000 1.032 88 L CA -0.479 54.435 54.840 0.124 0.000 0.810 88 L CB 1.354 43.466 42.059 0.088 0.000 1.205 88 L HN 0.551 nan 8.230 nan 0.000 0.422 89 K N 4.456 124.927 120.400 0.119 0.000 2.248 89 K HA 0.408 4.728 4.320 0.000 0.000 0.281 89 K C -0.722 175.843 176.600 -0.058 0.000 1.054 89 K CA -0.634 55.659 56.287 0.011 0.000 0.903 89 K CB 0.831 33.365 32.500 0.058 0.000 1.077 89 K HN 0.443 nan 8.250 nan 0.000 0.474 90 I N 4.281 124.778 120.570 -0.122 0.000 2.304 90 I HA 0.088 4.258 4.170 0.000 0.000 0.291 90 I C 0.446 176.498 176.117 -0.107 0.000 1.018 90 I CA -0.644 60.608 61.300 -0.080 0.000 1.260 90 I CB 0.640 38.614 38.000 -0.043 0.000 1.390 90 I HN 0.719 nan 8.210 nan 0.000 0.475 91 N N 8.859 127.507 118.700 -0.087 0.000 2.412 91 N HA 0.020 4.761 4.740 0.000 0.000 0.258 91 N C -1.706 173.762 175.510 -0.069 0.000 1.236 91 N CA -0.840 52.161 53.050 -0.081 0.000 0.882 91 N CB 1.547 39.981 38.487 -0.088 0.000 1.066 91 N HN 0.266 nan 8.380 nan 0.000 0.465 92 P HA -0.107 nan 4.420 nan 0.000 0.220 92 P C 0.055 177.332 177.300 -0.038 0.000 1.144 92 P CA 1.378 64.445 63.100 -0.055 0.000 0.800 92 P CB 0.232 31.908 31.700 -0.041 0.000 0.772 93 E N -1.790 118.395 120.200 -0.025 0.000 2.463 93 E HA 0.055 4.405 4.350 0.000 0.000 0.193 93 E C 0.005 176.600 176.600 -0.009 0.000 1.041 93 E CA 0.008 56.407 56.400 -0.002 0.000 0.879 93 E CB -0.294 29.414 29.700 0.013 0.000 0.997 93 E HN 0.179 nan 8.360 nan 0.000 0.478 94 T N 1.994 116.530 114.554 -0.029 0.000 2.849 94 T HA -0.075 4.276 4.350 0.000 0.000 0.289 94 T C 0.354 175.062 174.700 0.013 0.000 1.010 94 T CA 0.511 62.598 62.100 -0.021 0.000 1.161 94 T CB 0.438 69.295 68.868 -0.018 0.000 0.989 94 T HN 0.084 nan 8.240 nan 0.000 0.523 95 R N 3.329 123.845 120.500 0.027 0.000 2.369 95 R HA 0.306 4.646 4.340 0.000 0.000 0.310 95 R C -0.636 175.705 176.300 0.067 0.000 1.141 95 R CA -0.725 55.403 56.100 0.047 0.000 1.116 95 R CB 0.007 30.337 30.300 0.049 0.000 1.135 95 R HN 0.426 nan 8.270 nan 0.000 0.529 96 L N 6.213 127.487 121.223 0.084 0.000 2.367 96 L HA 0.333 4.673 4.340 0.000 0.000 0.275 96 L C -2.074 174.895 176.870 0.165 0.000 1.129 96 L CA -1.668 53.259 54.840 0.145 0.000 0.839 96 L CB 0.865 43.021 42.059 0.163 0.000 1.133 96 L HN 0.479 nan 8.230 nan 0.000 0.453 97 P HA 0.097 nan 4.420 nan 0.000 0.265 97 P C -0.277 177.196 177.300 0.288 0.000 1.193 97 P CA 0.028 63.245 63.100 0.195 0.000 0.765 97 P CB 0.588 32.392 31.700 0.173 0.000 0.823 98 R N 1.220 121.838 120.500 0.197 0.000 2.200 98 R HA 0.045 4.385 4.340 0.000 0.000 0.208 98 R C 0.986 177.440 176.300 0.256 0.000 1.033 98 R CA 0.444 56.660 56.100 0.193 0.000 1.000 98 R CB -0.450 29.895 30.300 0.075 0.000 0.906 98 R HN 0.488 nan 8.270 nan 0.000 0.462 99 N N 0.481 119.290 118.700 0.181 0.000 2.442 99 N HA -0.110 4.630 4.740 0.000 0.000 0.265 99 N C 0.370 175.951 175.510 0.118 0.000 1.138 99 N CA 0.058 53.194 53.050 0.144 0.000 0.956 99 N CB 0.491 39.038 38.487 0.100 0.000 1.067 99 N HN 0.051 nan 8.380 nan 0.000 0.474 100 Y N 5.949 126.232 120.300 -0.028 0.000 2.081 100 Y HA -0.247 4.304 4.550 0.000 0.000 0.280 100 Y C 1.350 177.298 175.900 0.081 0.000 1.163 100 Y CA 1.824 59.840 58.100 -0.140 0.000 1.135 100 Y CB -0.294 38.164 38.460 -0.004 0.000 0.970 100 Y HN 0.564 nan 8.280 nan 0.000 0.498 101 F N 0.500 120.330 119.950 -0.201 0.000 2.171 101 F HA -0.164 4.363 4.527 0.000 0.000 0.300 101 F C 2.494 178.054 175.800 -0.400 0.000 1.090 101 F CA 1.601 59.358 58.000 -0.404 0.000 1.293 101 F CB -1.063 37.923 39.000 -0.024 0.000 1.013 101 F HN 0.073 nan 8.300 nan 0.000 0.486 102 R N -0.932 119.590 120.500 0.037 0.000 2.081 102 R HA -0.209 4.132 4.340 0.000 0.000 0.235 102 R C 2.230 178.482 176.300 -0.080 0.000 1.131 102 R CA 1.700 57.804 56.100 0.006 0.000 0.960 102 R CB -0.978 29.362 30.300 0.067 0.000 0.856 102 R HN 0.263 nan 8.270 nan 0.000 0.436 103 F N 1.763 121.556 119.950 -0.261 0.000 2.091 103 F HA -0.232 4.295 4.527 0.000 0.000 0.299 103 F C 1.837 177.416 175.800 -0.368 0.000 1.103 103 F CA 1.572 59.388 58.000 -0.307 0.000 1.228 103 F CB -0.335 38.341 39.000 -0.540 0.000 0.984 103 F HN -0.087 nan 8.300 nan 0.000 0.477 104 L N 0.103 120.893 121.223 -0.723 0.000 2.079 104 L HA -0.162 4.179 4.340 0.000 0.000 0.210 104 L C 2.841 179.289 176.870 -0.704 0.000 1.081 104 L CA 1.295 55.582 54.840 -0.922 0.000 0.752 104 L CB -1.683 39.589 42.059 -1.311 0.000 0.896 104 L HN 0.408 nan 8.230 nan 0.000 0.433 105 G N -0.132 108.349 108.800 -0.532 0.000 2.446 105 G HA2 -0.143 3.817 3.960 0.000 0.000 0.217 105 G HA3 -0.143 3.817 3.960 0.000 0.000 0.217 105 G C 0.937 175.743 174.900 -0.157 0.000 1.168 105 G CA 0.337 45.363 45.100 -0.123 0.000 0.771 105 G HN 0.102 nan 8.290 nan 0.000 0.551 109 K N 0.966 121.321 120.400 -0.075 0.000 2.097 109 K HA 0.007 4.327 4.320 0.000 0.000 0.205 109 K C 1.993 178.569 176.600 -0.041 0.000 1.050 109 K CA 1.480 57.737 56.287 -0.049 0.000 0.938 109 K CB 0.185 32.660 32.500 -0.042 0.000 0.718 109 K HN -0.008 nan 8.250 nan 0.000 0.442 110 V N 2.042 121.923 119.914 -0.054 0.000 2.295 110 V HA -0.233 3.887 4.120 0.000 0.000 0.246 110 V C 2.186 178.264 176.094 -0.026 0.000 1.049 110 V CA 1.652 63.930 62.300 -0.037 0.000 1.024 110 V CB -0.429 31.367 31.823 -0.046 0.000 0.648 110 V HN 0.264 nan 8.190 nan 0.000 0.447 111 L N -0.665 120.536 121.223 -0.037 0.000 2.201 111 L HA -0.125 4.215 4.340 0.000 0.000 0.212 111 L C 2.276 179.139 176.870 -0.012 0.000 1.105 111 L CA 1.366 56.194 54.840 -0.019 0.000 0.775 111 L CB -0.507 41.539 42.059 -0.022 0.000 0.913 111 L HN 0.257 nan 8.230 nan 0.000 0.440 112 K N -0.066 120.323 120.400 -0.019 0.000 2.487 112 K HA 0.093 4.413 4.320 0.000 0.000 0.192 112 K C 1.223 177.818 176.600 -0.009 0.000 1.027 112 K CA 0.573 56.851 56.287 -0.015 0.000 1.054 112 K CB 0.216 32.703 32.500 -0.021 0.000 0.824 112 K HN 0.401 nan 8.250 nan 0.000 0.510 113 G N 1.543 110.339 108.800 -0.006 0.000 2.175 113 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 113 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 113 G C -0.395 174.506 174.900 0.001 0.000 0.982 113 G CA -0.274 44.827 45.100 0.000 0.000 0.641 113 G HN 0.376 nan 8.290 nan 0.000 0.527 114 E N 0.739 120.936 120.200 -0.004 0.000 2.392 114 E HA 0.331 4.681 4.350 0.000 0.000 0.264 114 E C 0.773 177.377 176.600 0.008 0.000 1.024 114 E CA -0.323 56.077 56.400 -0.001 0.000 0.903 114 E CB 0.616 30.312 29.700 -0.007 0.000 0.963 114 E HN 0.308 nan 8.360 nan 0.000 0.432 115 R N 2.470 122.979 120.500 0.016 0.000 2.489 115 R HA 0.098 4.438 4.340 0.000 0.000 0.287 115 R C -0.030 176.296 176.300 0.044 0.000 1.053 115 R CA 0.091 56.209 56.100 0.030 0.000 1.036 115 R CB 0.304 30.623 30.300 0.032 0.000 0.966 115 R HN 0.395 nan 8.270 nan 0.000 0.432 116 N N 1.790 120.522 118.700 0.053 0.000 2.500 116 N HA -0.004 4.737 4.740 0.000 0.000 0.291 116 N C 0.550 176.105 175.510 0.075 0.000 1.092 116 N CA -0.380 52.711 53.050 0.068 0.000 0.890 116 N CB 0.853 39.349 38.487 0.016 0.000 1.466 116 N HN 0.690 nan 8.380 nan 0.000 0.507 117 H N 3.708 122.783 119.070 0.007 0.000 2.491 117 H HA 0.019 4.575 4.556 0.000 0.000 0.290 117 H C 0.647 175.982 175.328 0.010 0.000 1.050 117 H CA 0.835 56.889 56.048 0.009 0.000 1.309 117 H CB 0.369 30.136 29.762 0.009 0.000 1.392 117 H HN 0.502 nan 8.280 nan 0.000 0.554 118 L N 0.262 121.224 121.223 -0.434 0.000 2.463 118 L HA 0.288 4.628 4.340 0.000 0.000 0.219 118 L C 0.473 177.262 176.870 -0.134 0.000 1.088 118 L CA 0.207 54.854 54.840 -0.321 0.000 0.849 118 L CB 0.475 42.305 42.059 -0.381 0.000 1.012 118 L HN 0.048 nan 8.230 nan 0.000 0.468 119 I N 0.593 121.113 120.570 -0.083 0.000 2.448 119 I HA 0.244 4.414 4.170 0.000 0.000 0.281 119 I C -0.385 175.729 176.117 -0.005 0.000 1.027 119 I CA -0.525 60.755 61.300 -0.033 0.000 1.111 119 I CB 1.225 39.212 38.000 -0.022 0.000 1.236 119 I HN -0.080 nan 8.210 nan 0.000 0.452 123 E N 2.109 122.333 120.200 0.039 0.000 2.152 123 E HA 0.345 4.695 4.350 0.000 0.000 0.285 123 E C -0.661 175.966 176.600 0.045 0.000 1.043 123 E CA 0.040 56.463 56.400 0.038 0.000 0.839 123 E CB 1.258 30.974 29.700 0.028 0.000 1.069 123 E HN 0.199 nan 8.360 nan 0.000 0.399 124 K N 1.881 122.320 120.400 0.065 0.000 2.583 124 K HA 0.109 4.429 4.320 0.000 0.000 0.260 124 K C -0.742 175.936 176.600 0.129 0.000 0.931 124 K CA -0.431 55.900 56.287 0.073 0.000 0.849 124 K CB 1.557 34.096 32.500 0.065 0.000 1.347 124 K HN 0.567 nan 8.250 nan 0.000 0.425 125 T N 0.658 115.261 114.554 0.082 0.000 2.828 125 T HA 0.110 4.460 4.350 0.000 0.000 0.290 125 T C 1.210 175.872 174.700 -0.062 0.000 1.019 125 T CA -0.689 61.456 62.100 0.075 0.000 1.031 125 T CB 0.770 69.644 68.868 0.011 0.000 1.001 125 T HN 0.512 nan 8.240 nan 0.000 0.531 126 L N 0.808 121.826 121.223 -0.341 0.000 2.046 126 L HA 0.037 4.377 4.340 0.000 0.000 0.208 126 L C 2.413 179.149 176.870 -0.223 0.000 1.077 126 L CA 1.861 56.401 54.840 -0.501 0.000 0.747 126 L CB -1.184 40.462 42.059 -0.688 0.000 0.896 126 L HN 0.819 nan 8.230 nan 0.000 0.432 127 E N -0.260 119.853 120.200 -0.145 0.000 2.106 127 E HA -0.171 4.179 4.350 0.000 0.000 0.192 127 E C 1.906 178.468 176.600 -0.063 0.000 0.984 127 E CA 1.343 57.693 56.400 -0.084 0.000 0.806 127 E CB -0.270 29.398 29.700 -0.053 0.000 0.750 127 E HN 0.522 nan 8.360 nan 0.000 0.458 128 D N 0.214 120.580 120.400 -0.057 0.000 2.117 128 D HA -0.132 4.508 4.640 0.000 0.000 0.198 128 D C 1.991 178.252 176.300 -0.065 0.000 0.982 128 D CA 0.548 54.522 54.000 -0.044 0.000 0.828 128 D CB -0.253 40.532 40.800 -0.025 0.000 0.967 128 D HN 0.088 nan 8.370 nan 0.000 0.464 129 L N 1.062 122.229 121.223 -0.093 0.000 1.990 129 L HA -0.173 4.167 4.340 0.000 0.000 0.213 129 L C 2.259 179.028 176.870 -0.167 0.000 1.072 129 L CA 1.504 56.254 54.840 -0.151 0.000 0.755 129 L CB -0.765 41.179 42.059 -0.192 0.000 0.889 129 L HN -0.009 nan 8.230 nan 0.000 0.432 130 L N -0.265 120.876 121.223 -0.136 0.000 2.042 130 L HA -0.263 4.078 4.340 0.000 0.000 0.210 130 L C 2.378 179.215 176.870 -0.055 0.000 1.076 130 L CA 1.505 56.286 54.840 -0.098 0.000 0.749 130 L CB -0.827 41.190 42.059 -0.070 0.000 0.893 130 L HN 0.418 nan 8.230 nan 0.000 0.432 131 N N -0.077 118.600 118.700 -0.037 0.000 2.142 131 N HA -0.162 4.579 4.740 0.000 0.000 0.186 131 N C 1.753 177.238 175.510 -0.042 0.000 1.023 131 N CA 1.192 54.233 53.050 -0.014 0.000 0.852 131 N CB -0.154 38.328 38.487 -0.009 0.000 0.998 131 N HN 0.416 nan 8.380 nan 0.000 0.424 132 E N 0.546 120.712 120.200 -0.057 0.000 2.208 132 E HA -0.045 4.305 4.350 0.000 0.000 0.193 132 E C 1.719 178.289 176.600 -0.049 0.000 0.988 132 E CA 0.557 56.925 56.400 -0.054 0.000 0.828 132 E CB -0.037 29.633 29.700 -0.049 0.000 0.763 132 E HN 0.545 nan 8.360 nan 0.000 0.478 133 I N -1.802 118.726 120.570 -0.070 0.000 3.793 133 I HA 0.165 4.335 4.170 0.000 0.000 0.315 133 I C 0.160 176.267 176.117 -0.016 0.000 1.275 133 I CA -0.074 61.200 61.300 -0.043 0.000 1.214 133 I CB -0.009 37.934 38.000 -0.095 0.000 1.018 133 I HN -0.072 nan 8.210 nan 0.000 0.439 134 N N 2.285 120.974 118.700 -0.019 0.000 2.725 134 N HA -0.200 4.540 4.740 0.000 0.000 0.251 134 N C 0.041 175.562 175.510 0.019 0.000 1.031 134 N CA 0.715 53.767 53.050 0.004 0.000 0.720 134 N CB -1.011 37.475 38.487 -0.002 0.000 0.930 134 N HN 0.703 nan 8.380 nan 0.000 0.543 135 A N 0.433 123.259 122.820 0.009 0.000 2.524 135 A HA 0.237 4.558 4.320 0.000 0.000 0.250 135 A C 1.185 178.789 177.584 0.033 0.000 1.078 135 A CA 0.566 52.607 52.037 0.007 0.000 0.761 135 A CB 0.406 19.395 19.000 -0.018 0.000 1.012 135 A HN 0.565 nan 8.150 nan 0.000 0.500 136 K N 1.350 121.764 120.400 0.023 0.000 2.313 136 K HA 0.124 4.444 4.320 0.000 0.000 0.215 136 K C -0.096 176.511 176.600 0.011 0.000 1.109 136 K CA 0.555 56.861 56.287 0.031 0.000 0.895 136 K CB 0.204 32.718 32.500 0.022 0.000 1.234 136 K HN 0.626 nan 8.250 nan 0.000 0.463 137 K N 1.893 122.300 120.400 0.011 0.000 2.334 137 K HA 0.365 4.686 4.320 0.000 0.000 0.265 137 K C -0.975 175.701 176.600 0.128 0.000 1.039 137 K CA -0.153 56.169 56.287 0.057 0.000 0.920 137 K CB 1.287 33.769 32.500 -0.029 0.000 1.160 137 K HN 0.060 nan 8.250 nan 0.000 0.451 138 I N 2.276 122.901 120.570 0.092 0.000 2.354 138 I HA 0.267 4.438 4.170 0.000 0.000 0.292 138 I C -0.071 175.971 176.117 -0.125 0.000 0.989 138 I CA -0.603 60.676 61.300 -0.036 0.000 1.188 138 I CB 1.800 39.773 38.000 -0.045 0.000 1.342 138 I HN 0.535 nan 8.210 nan 0.000 0.457 139 A N 7.899 130.500 122.820 -0.365 0.000 2.253 139 A HA 0.681 5.001 4.320 0.000 0.000 0.316 139 A C -0.132 177.333 177.584 -0.198 0.000 1.327 139 A CA -0.417 51.328 52.037 -0.486 0.000 0.917 139 A CB 0.185 18.690 19.000 -0.825 0.000 1.162 139 A HN 0.677 nan 8.150 nan 0.000 0.535 143 K N 1.535 121.918 120.400 -0.028 0.000 2.442 143 K HA -0.030 4.290 4.320 0.000 0.000 0.198 143 K C 1.342 177.926 176.600 -0.026 0.000 1.044 143 K CA 1.922 58.195 56.287 -0.024 0.000 0.948 143 K CB -0.353 32.132 32.500 -0.026 0.000 0.762 143 K HN 0.578 nan 8.250 nan 0.000 0.472 144 T N -2.970 111.570 114.554 -0.023 0.000 3.107 144 T HA 0.216 4.566 4.350 0.000 0.000 0.249 144 T C 1.021 175.711 174.700 -0.016 0.000 1.096 144 T CA -0.206 61.882 62.100 -0.021 0.000 1.012 144 T CB 0.322 69.178 68.868 -0.020 0.000 0.977 144 T HN 0.273 nan 8.240 nan 0.000 0.527 145 G N 1.102 109.893 108.800 -0.016 0.000 2.525 145 G HA2 0.447 4.407 3.960 0.000 0.000 0.287 145 G HA3 0.447 4.407 3.960 0.000 0.000 0.287 145 G C -0.518 174.379 174.900 -0.005 0.000 1.350 145 G CA -1.003 44.090 45.100 -0.012 0.000 1.039 145 G HN 0.214 nan 8.290 nan 0.000 0.513 146 K N 0.389 120.792 120.400 0.004 0.000 2.412 146 K HA 0.072 4.392 4.320 0.000 0.000 0.284 146 K C -0.191 176.423 176.600 0.024 0.000 1.046 146 K CA -0.429 55.868 56.287 0.017 0.000 0.999 146 K CB 1.417 33.936 32.500 0.031 0.000 0.941 146 K HN 0.237 nan 8.250 nan 0.000 0.474 147 L N 3.315 124.552 121.223 0.023 0.000 2.513 147 L HA 0.020 4.360 4.340 0.000 0.000 0.272 147 L C -0.426 176.482 176.870 0.062 0.000 1.187 147 L CA 1.210 56.071 54.840 0.035 0.000 0.895 147 L CB 0.294 42.368 42.059 0.025 0.000 1.147 147 L HN 0.532 nan 8.230 nan 0.000 0.483 148 T N 4.736 119.335 114.554 0.075 0.000 2.921 148 T HA 0.233 4.583 4.350 0.000 0.000 0.297 148 T C -0.844 173.930 174.700 0.124 0.000 1.013 148 T CA -0.449 61.716 62.100 0.107 0.000 0.990 148 T CB 0.751 69.680 68.868 0.101 0.000 1.023 148 T HN 0.535 nan 8.240 nan 0.000 0.447 149 H N 3.935 123.043 119.070 0.064 0.000 2.803 149 H HA 0.113 4.669 4.556 0.000 0.000 0.330 149 H C -1.779 173.588 175.328 0.064 0.000 1.057 149 H CA -1.559 54.525 56.048 0.060 0.000 1.458 149 H CB 1.518 31.313 29.762 0.055 0.000 1.470 149 H HN 0.282 nan 8.280 nan 0.000 0.560 150 P HA -0.201 nan 4.420 nan 0.000 0.220 150 P C 1.164 178.460 177.300 -0.007 0.000 1.144 150 P CA 1.734 64.748 63.100 -0.143 0.000 0.800 150 P CB 0.083 31.643 31.700 -0.234 0.000 0.772 151 K N -0.264 120.202 120.400 0.109 0.000 2.211 151 K HA -0.071 4.249 4.320 0.000 0.000 0.203 151 K C 1.643 178.341 176.600 0.163 0.000 1.050 151 K CA 1.194 57.591 56.287 0.183 0.000 0.945 151 K CB -0.914 31.759 32.500 0.289 0.000 0.732 151 K HN 0.184 nan 8.250 nan 0.000 0.451 152 L N 1.053 122.386 121.223 0.183 0.000 2.492 152 L HA 0.055 4.395 4.340 0.000 0.000 0.223 152 L C 2.058 179.089 176.870 0.269 0.000 1.132 152 L CA 0.108 55.062 54.840 0.190 0.000 0.850 152 L CB -0.274 41.901 42.059 0.193 0.000 0.966 152 L HN 0.142 nan 8.230 nan 0.000 0.454 153 L N -0.098 121.289 121.223 0.274 0.000 2.191 153 L HA -0.215 4.125 4.340 0.000 0.000 0.212 153 L C 2.394 179.571 176.870 0.511 0.000 1.103 153 L CA 1.222 56.326 54.840 0.440 0.000 0.769 153 L CB -0.472 41.694 42.059 0.178 0.000 0.908 153 L HN 0.223 nan 8.230 nan 0.000 0.438 154 K N -0.147 120.421 120.400 0.281 0.000 2.360 154 K HA -0.167 4.153 4.320 0.000 0.000 0.201 154 K C 1.650 178.423 176.600 0.288 0.000 1.046 154 K CA 0.794 57.250 56.287 0.282 0.000 0.940 154 K CB 0.030 32.645 32.500 0.190 0.000 0.748 154 K HN 0.250 nan 8.250 nan 0.000 0.465 155 E N -0.339 119.956 120.200 0.159 0.000 2.482 155 E HA -0.041 4.309 4.350 0.000 0.000 0.196 155 E C -0.229 176.216 176.600 -0.259 0.000 1.047 155 E CA 0.662 57.015 56.400 -0.079 0.000 0.869 155 E CB 0.053 29.623 29.700 -0.217 0.000 0.836 155 E HN 0.281 nan 8.360 nan 0.000 0.520 156 Y N 0.371 120.729 120.300 0.097 0.000 2.419 156 Y HA 0.123 4.673 4.550 0.000 0.000 0.328 156 Y C 1.220 177.079 175.900 -0.068 0.000 1.162 156 Y CA -0.725 57.317 58.100 -0.096 0.000 1.174 156 Y CB 1.064 39.318 38.460 -0.343 0.000 1.228 156 Y HN -0.114 nan 8.280 nan 0.000 0.473 157 D N -2.046 118.359 120.400 0.008 0.000 2.366 157 D HA 0.091 4.732 4.640 0.000 0.000 0.205 157 D C -0.289 175.980 176.300 -0.052 0.000 1.022 157 D CA 0.303 54.332 54.000 0.049 0.000 0.868 157 D CB 0.354 41.150 40.800 -0.005 0.000 0.953 157 D HN 0.347 nan 8.370 nan 0.000 0.514 158 T N -0.102 114.250 114.554 -0.336 0.000 2.928 158 T HA 0.469 4.819 4.350 0.000 0.000 0.296 158 T C -1.377 172.988 174.700 -0.559 0.000 1.000 158 T CA -0.607 61.329 62.100 -0.274 0.000 0.989 158 T CB 1.233 70.048 68.868 -0.088 0.000 1.005 158 T HN -0.046 nan 8.240 nan 0.000 0.442 159 F N 2.619 122.602 119.950 0.056 0.000 2.482 159 F HA 0.652 5.179 4.527 0.000 0.000 0.331 159 F C 0.055 175.849 175.800 -0.012 0.000 1.115 159 F CA -1.175 56.815 58.000 -0.018 0.000 0.955 159 F CB 1.236 40.211 39.000 -0.041 0.000 1.136 159 F HN 0.316 nan 8.300 nan 0.000 0.452 160 I N 4.935 125.567 120.570 0.104 0.000 2.406 160 I HA 0.493 4.663 4.170 0.000 0.000 0.290 160 I C -1.007 175.126 176.117 0.028 0.000 0.999 160 I CA -0.687 60.649 61.300 0.060 0.000 1.124 160 I CB 1.718 39.729 38.000 0.019 0.000 1.289 160 I HN 0.384 nan 8.210 nan 0.000 0.441 161 I N 4.611 125.186 120.570 0.008 0.000 2.465 161 I HA 0.416 4.586 4.170 0.000 0.000 0.291 161 I C 0.686 176.724 176.117 -0.132 0.000 1.014 161 I CA -0.249 61.008 61.300 -0.072 0.000 1.093 161 I CB 1.944 39.895 38.000 -0.081 0.000 1.267 161 I HN 0.586 nan 8.210 nan 0.000 0.431 162 G N 3.440 112.048 108.800 -0.319 0.000 2.334 162 G HA2 0.376 4.336 3.960 0.000 0.000 0.261 162 G HA3 0.376 4.336 3.960 0.000 0.000 0.261 162 G C 0.672 175.129 174.900 -0.738 0.000 1.257 162 G CA -0.361 44.292 45.100 -0.745 0.000 0.935 162 G HN 0.940 nan 8.290 nan 0.000 0.480 163 G N 1.834 110.468 108.800 -0.277 0.000 3.581 163 G HA2 0.472 4.432 3.960 0.000 0.000 0.255 163 G HA3 0.472 4.432 3.960 0.000 0.000 0.255 163 G C -0.200 174.764 174.900 0.107 0.000 1.121 163 G CA -0.405 44.672 45.100 -0.038 0.000 1.739 163 G HN 0.669 nan 8.290 nan 0.000 0.646 164 F N -2.439 117.579 119.950 0.114 0.000 2.662 164 F HA 0.674 5.201 4.527 0.000 0.000 0.312 164 F C -2.299 173.558 175.800 0.094 0.000 1.113 164 F CA -2.903 55.170 58.000 0.121 0.000 0.951 164 F CB 1.225 40.307 39.000 0.137 0.000 1.344 164 F HN -0.115 nan 8.300 nan 0.000 0.462 165 P HA 0.112 nan 4.420 nan 0.000 0.228 165 P C -0.945 176.569 177.300 0.356 0.000 1.166 165 P CA 1.097 64.357 63.100 0.267 0.000 0.812 165 P CB 0.717 32.548 31.700 0.218 0.000 0.857 166 Y N 0.001 120.490 120.300 0.316 0.000 2.504 166 Y HA 0.521 5.071 4.550 0.000 0.000 0.344 166 Y C 0.015 176.028 175.900 0.188 0.000 1.023 166 Y CA 0.439 58.660 58.100 0.203 0.000 1.020 166 Y CB 1.695 40.211 38.460 0.095 0.000 1.282 166 Y HN 0.313 nan 8.280 nan 0.000 0.454 167 G N 3.965 112.512 108.800 -0.422 0.000 2.384 167 G HA2 0.092 4.052 3.960 0.000 0.000 0.668 167 G HA3 0.092 4.052 3.960 0.000 0.000 0.668 167 G C -2.047 172.830 174.900 -0.039 0.000 1.280 167 G CA -0.715 44.169 45.100 -0.360 0.000 0.992 167 G HN 0.732 nan 8.290 nan 0.000 0.512 168 K N -0.687 119.679 120.400 -0.055 0.000 2.371 168 K HA 0.667 4.987 4.320 0.000 0.000 0.251 168 K C -0.619 176.060 176.600 0.131 0.000 0.934 168 K CA -1.030 55.307 56.287 0.083 0.000 0.798 168 K CB 1.669 34.169 32.500 -0.001 0.000 1.204 168 K HN 0.542 nan 8.250 nan 0.000 0.427 169 L N 3.992 125.375 121.223 0.266 0.000 2.477 169 L HA 0.197 4.537 4.340 0.000 0.000 0.272 169 L C -0.367 176.553 176.870 0.083 0.000 1.157 169 L CA 0.883 55.858 54.840 0.226 0.000 0.889 169 L CB 0.044 42.227 42.059 0.208 0.000 1.158 169 L HN 0.591 nan 8.230 nan 0.000 0.473 170 K N 5.680 126.108 120.400 0.046 0.000 2.292 170 K HA 0.658 4.979 4.320 0.000 0.000 0.257 170 K C -1.311 175.289 176.600 0.000 0.000 0.940 170 K CA -0.544 55.749 56.287 0.011 0.000 0.811 170 K CB 1.036 33.532 32.500 -0.007 0.000 1.120 170 K HN 0.600 nan 8.250 nan 0.000 0.428 171 I N 2.860 123.424 120.570 -0.010 0.000 2.608 171 I HA 0.208 4.379 4.170 0.000 0.000 0.295 171 I C -0.715 175.388 176.117 -0.024 0.000 1.049 171 I CA -1.232 60.054 61.300 -0.024 0.000 1.063 171 I CB 2.264 40.246 38.000 -0.030 0.000 1.248 171 I HN 0.649 nan 8.210 nan 0.000 0.424 172 N N 5.300 123.984 118.700 -0.027 0.000 2.415 172 N HA 0.059 4.799 4.740 0.000 0.000 0.250 172 N C 1.004 176.502 175.510 -0.021 0.000 1.127 172 N CA -0.286 52.751 53.050 -0.022 0.000 0.945 172 N CB 0.881 39.356 38.487 -0.020 0.000 1.196 172 N HN 0.525 nan 8.380 nan 0.000 0.499 173 K N 2.462 122.849 120.400 -0.020 0.000 2.113 173 K HA -0.233 4.087 4.320 0.000 0.000 0.208 173 K C 1.613 178.200 176.600 -0.021 0.000 1.047 173 K CA 1.251 57.523 56.287 -0.024 0.000 0.928 173 K CB 0.181 32.666 32.500 -0.025 0.000 0.716 173 K HN 0.606 nan 8.250 nan 0.000 0.446 174 E N 0.945 121.136 120.200 -0.014 0.000 2.418 174 E HA -0.170 4.180 4.350 0.000 0.000 0.197 174 E C 0.751 177.355 176.600 0.007 0.000 1.026 174 E CA 1.111 57.507 56.400 -0.007 0.000 0.862 174 E CB 0.068 29.766 29.700 -0.005 0.000 0.799 174 E HN 0.339 nan 8.360 nan 0.000 0.518 175 K N 0.551 120.953 120.400 0.004 0.000 2.374 175 K HA 0.207 4.527 4.320 0.000 0.000 0.196 175 K C -0.108 176.506 176.600 0.024 0.000 1.023 175 K CA -0.009 56.285 56.287 0.012 0.000 1.103 175 K CB 1.277 33.775 32.500 -0.003 0.000 0.848 175 K HN -0.073 nan 8.250 nan 0.000 0.528 176 V N 1.354 121.282 119.914 0.023 0.000 2.495 176 V HA 0.131 4.252 4.120 0.000 0.000 0.298 176 V C 0.202 176.338 176.094 0.071 0.000 1.031 176 V CA -0.625 61.698 62.300 0.037 0.000 0.871 176 V CB 1.338 33.159 31.823 -0.003 0.000 0.988 176 V HN 0.075 nan 8.190 nan 0.000 0.432 177 F N 3.391 123.323 119.950 -0.030 0.000 2.187 177 F HA 0.286 4.814 4.527 0.000 0.000 0.295 177 F C 1.743 177.529 175.800 -0.022 0.000 1.091 177 F CA 1.043 59.028 58.000 -0.024 0.000 1.308 177 F CB -0.165 38.821 39.000 -0.024 0.000 1.030 177 F HN 0.601 nan 8.300 nan 0.000 0.487 178 G N 0.393 109.225 108.800 0.054 0.000 2.636 178 G HA2 0.058 4.018 3.960 0.000 0.000 0.246 178 G HA3 0.058 4.018 3.960 0.000 0.000 0.246 178 G C -0.910 173.943 174.900 -0.079 0.000 1.216 178 G CA -0.588 44.500 45.100 -0.021 0.000 0.854 178 G HN 0.128 nan 8.290 nan 0.000 0.572 179 D N 0.013 120.374 120.400 -0.066 0.000 2.312 179 D HA 0.231 4.871 4.640 0.000 0.000 0.252 179 D C 0.097 176.394 176.300 -0.006 0.000 1.150 179 D CA 0.480 54.451 54.000 -0.048 0.000 0.870 179 D CB 1.879 42.655 40.800 -0.040 0.000 1.153 179 D HN 0.084 nan 8.370 nan 0.000 0.457 180 I N 2.219 122.781 120.570 -0.012 0.000 2.354 180 I HA 0.229 4.399 4.170 0.000 0.000 0.292 180 I C 0.337 176.457 176.117 0.005 0.000 0.989 180 I CA -0.502 60.793 61.300 -0.009 0.000 1.188 180 I CB 1.404 39.389 38.000 -0.025 0.000 1.342 180 I HN -0.042 nan 8.210 nan 0.000 0.457 181 K N 5.637 126.040 120.400 0.005 0.000 2.397 181 K HA 0.400 4.720 4.320 0.000 0.000 0.253 181 K C -0.923 175.644 176.600 -0.054 0.000 0.932 181 K CA -0.659 55.632 56.287 0.007 0.000 0.795 181 K CB 1.572 34.130 32.500 0.096 0.000 1.159 181 K HN 0.488 nan 8.250 nan 0.000 0.424 182 E N 3.999 124.180 120.200 -0.033 0.000 2.257 182 E HA 0.173 4.523 4.350 0.000 0.000 0.278 182 E C -0.400 176.174 176.600 -0.045 0.000 1.049 182 E CA -0.264 56.112 56.400 -0.041 0.000 0.876 182 E CB 0.833 30.520 29.700 -0.021 0.000 1.035 182 E HN 0.257 nan 8.360 nan 0.000 0.419 183 I N 2.346 122.875 120.570 -0.068 0.000 2.447 183 I HA 0.135 4.305 4.170 0.000 0.000 0.287 183 I C -0.023 176.072 176.117 -0.037 0.000 1.023 183 I CA -0.440 60.824 61.300 -0.060 0.000 1.083 183 I CB 1.509 39.432 38.000 -0.130 0.000 1.245 183 I HN 0.337 nan 8.210 nan 0.000 0.434 184 S N 5.555 121.247 115.700 -0.013 0.000 2.489 184 S HA 0.591 5.061 4.470 0.000 0.000 0.291 184 S C 0.538 175.147 174.600 0.015 0.000 1.151 184 S CA -0.506 57.692 58.200 -0.004 0.000 1.082 184 S CB 0.833 64.032 63.200 -0.003 0.000 1.019 184 S HN 0.461 nan 8.310 nan 0.000 0.492 185 I N 2.274 122.858 120.570 0.023 0.000 4.025 185 I HA 0.566 4.736 4.170 0.000 0.000 0.336 185 I C -0.589 175.614 176.117 0.144 0.000 1.390 185 I CA -0.441 60.882 61.300 0.038 0.000 1.099 185 I CB -0.089 37.894 38.000 -0.028 0.000 1.049 185 I HN 0.507 nan 8.210 nan 0.000 0.394 186 Y N 0.529 120.802 120.300 -0.044 0.000 2.573 186 Y HA 0.373 4.923 4.550 0.000 0.000 0.328 186 Y C -0.142 175.739 175.900 -0.031 0.000 1.170 186 Y CA -1.393 56.684 58.100 -0.037 0.000 1.078 186 Y CB 1.075 39.504 38.460 -0.051 0.000 1.341 186 Y HN -0.102 nan 8.280 nan 0.000 0.459 187 N N 2.563 120.962 118.700 -0.501 0.000 2.515 187 N HA 0.033 4.773 4.740 0.000 0.000 0.191 187 N C -0.563 174.742 175.510 -0.342 0.000 1.182 187 N CA 0.472 53.302 53.050 -0.367 0.000 0.879 187 N CB 0.094 38.379 38.487 -0.336 0.000 0.984 187 N HN 0.456 nan 8.380 nan 0.000 0.453 188 K N -0.629 119.569 120.400 -0.336 0.000 2.435 188 K HA 0.517 4.837 4.320 0.000 0.000 0.251 188 K C -0.188 176.440 176.600 0.046 0.000 0.954 188 K CA -0.862 55.365 56.287 -0.100 0.000 0.820 188 K CB 1.629 34.103 32.500 -0.043 0.000 1.292 188 K HN -0.034 nan 8.250 nan 0.000 0.436 189 G N 3.522 112.332 108.800 0.016 0.000 2.313 189 G HA2 0.259 4.219 3.960 0.000 0.000 0.250 189 G HA3 0.259 4.219 3.960 0.000 0.000 0.250 189 G C -0.413 174.484 174.900 -0.004 0.000 1.281 189 G CA -0.074 45.027 45.100 0.001 0.000 0.917 189 G HN 0.423 nan 8.290 nan 0.000 0.501 193 W N 1.338 122.580 121.300 -0.096 0.000 2.374 193 W HA 0.066 4.726 4.660 0.000 0.000 0.288 193 W C 1.374 177.819 176.519 -0.125 0.000 1.218 193 W CA 2.189 59.470 57.345 -0.108 0.000 1.245 193 W CB -1.274 28.128 29.460 -0.097 0.000 1.126 193 W HN 0.119 nan 8.180 nan 0.000 0.545 194 T N 1.504 115.882 114.554 -0.294 0.000 2.812 194 T HA -0.173 4.177 4.350 0.000 0.000 0.264 194 T C 1.966 176.553 174.700 -0.189 0.000 1.042 194 T CA 2.038 64.032 62.100 -0.178 0.000 1.140 194 T CB -0.652 68.044 68.868 -0.287 0.000 0.870 194 T HN 0.067 nan 8.240 nan 0.000 0.445 195 V N 1.031 120.810 119.914 -0.225 0.000 2.343 195 V HA -0.205 3.915 4.120 0.000 0.000 0.247 195 V C 2.842 178.806 176.094 -0.217 0.000 1.051 195 V CA 1.333 63.512 62.300 -0.202 0.000 1.036 195 V CB -0.886 30.825 31.823 -0.186 0.000 0.654 195 V HN 0.591 nan 8.190 nan 0.000 0.451 196 C N 0.834 120.022 119.300 -0.188 0.000 2.413 196 C HA -0.095 4.366 4.460 0.000 0.000 0.276 196 C C 2.966 177.757 174.990 -0.331 0.000 1.236 196 C CA 0.924 59.819 59.018 -0.205 0.000 1.735 196 C CB -1.711 25.962 27.740 -0.112 0.000 2.031 196 C HN 0.691 nan 8.230 nan 0.000 0.474 197 G N 0.514 109.112 108.800 -0.337 0.000 2.459 197 G HA2 -0.199 3.761 3.960 0.000 0.000 0.217 197 G HA3 -0.199 3.761 3.960 0.000 0.000 0.217 197 G C 1.456 175.854 174.900 -0.836 0.000 1.183 197 G CA 0.994 45.692 45.100 -0.669 0.000 0.776 197 G HN 0.537 nan 8.290 nan 0.000 0.552 198 I N 0.548 120.885 120.570 -0.387 0.000 2.208 198 I HA -0.180 3.990 4.170 0.000 0.000 0.245 198 I C 2.685 178.621 176.117 -0.301 0.000 1.097 198 I CA 0.839 61.990 61.300 -0.248 0.000 1.363 198 I CB -0.205 37.686 38.000 -0.182 0.000 1.051 198 I HN 0.169 nan 8.210 nan 0.000 0.413 199 I N -0.135 120.202 120.570 -0.389 0.000 2.142 199 I HA -0.346 3.825 4.170 0.000 0.000 0.240 199 I C 2.688 178.503 176.117 -0.504 0.000 1.078 199 I CA 1.345 62.339 61.300 -0.511 0.000 1.343 199 I CB -0.431 37.173 38.000 -0.659 0.000 1.046 199 I HN 0.355 nan 8.210 nan 0.000 0.405 200 C N 0.096 119.098 119.300 -0.497 0.000 2.413 200 C HA -0.202 4.258 4.460 0.000 0.000 0.276 200 C C 2.791 177.667 174.990 -0.190 0.000 1.236 200 C CA 0.620 59.406 59.018 -0.387 0.000 1.735 200 C CB -1.094 26.408 27.740 -0.397 0.000 2.031 200 C HN 0.462 nan 8.230 nan 0.000 0.474 201 Y N 1.903 122.149 120.300 -0.089 0.000 2.242 201 Y HA -0.123 4.427 4.550 0.000 0.000 0.291 201 Y C 2.844 178.772 175.900 0.047 0.000 1.137 201 Y CA 1.152 59.282 58.100 0.050 0.000 1.181 201 Y CB -1.607 36.947 38.460 0.157 0.000 0.989 201 Y HN 0.469 nan 8.280 nan 0.000 0.527 202 S N 0.121 115.850 115.700 0.050 0.000 2.419 202 S HA -0.154 4.316 4.470 0.000 0.000 0.235 202 S C 1.803 176.363 174.600 -0.067 0.000 1.019 202 S CA 1.219 59.412 58.200 -0.011 0.000 0.982 202 S CB -0.867 62.268 63.200 -0.108 0.000 0.789 202 S HN 0.502 nan 8.310 nan 0.000 0.490 203 L N 1.063 122.174 121.223 -0.186 0.000 2.270 203 L HA 0.081 4.421 4.340 0.000 0.000 0.210 203 L C 2.623 179.396 176.870 -0.161 0.000 1.104 203 L CA 0.979 55.672 54.840 -0.244 0.000 0.804 203 L CB -0.450 41.320 42.059 -0.482 0.000 0.937 203 L HN 0.355 nan 8.230 nan 0.000 0.450 204 S N -0.881 114.674 115.700 -0.240 0.000 2.425 204 S HA 0.153 4.623 4.470 0.000 0.000 0.225 204 S C 0.503 174.760 174.600 -0.572 0.000 1.024 204 S CA 0.535 58.433 58.200 -0.504 0.000 0.951 204 S CB 0.036 62.706 63.200 -0.885 0.000 0.796 204 S HN 0.115 nan 8.310 nan 0.000 0.498 205 F N 0.000 119.973 119.950 0.038 0.000 2.286 205 F HA 0.000 4.527 4.527 0.000 0.000 0.279 205 F CA 0.000 58.020 58.000 0.034 0.000 1.383 205 F CB 0.000 39.014 39.000 0.024 0.000 1.145 205 F HN 0.000 nan 8.300 nan 0.000 0.574