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 2zl4_1_D DATA FIRST_RESID 20 DATA SEQUENCE DIYSRLLKDR IVLLSGEIND SVASSIVAQL LFLEAEDPEK DIGLYINSPG DATA SEQUENCE GVITSGLSIY DTMNFIRPDV STICIGQAAA MGAFLLSCGA KGKRFSLPHS DATA SEQUENCE RIMIHQPLGG AQGQASDIEI ISNEILRLKG LMNSILAQNS GQSLEQIAKD DATA SEQUENCE TDRDFYMSAK EAKEYGLIDK VLQ 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 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.275 176.300 -0.041 0.000 2.045 20 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 20 D CB 0.000 40.821 40.800 0.035 0.000 0.688 21 I N 3.237 123.730 120.570 -0.128 0.000 2.226 21 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 21 I C 0.939 176.950 176.117 -0.177 0.000 1.100 21 I CA 1.618 62.795 61.300 -0.204 0.000 1.374 21 I CB -0.413 37.381 38.000 -0.344 0.000 1.057 21 I HN 0.599 nan 8.210 nan 0.000 0.413 22 Y N 1.089 121.382 120.300 -0.012 0.000 2.274 22 Y HA -0.150 4.400 4.550 -0.000 0.000 0.290 22 Y C 2.934 178.833 175.900 -0.001 0.000 1.145 22 Y CA 1.414 59.509 58.100 -0.007 0.000 1.203 22 Y CB -1.010 37.446 38.460 -0.006 0.000 0.984 22 Y HN 0.153 nan 8.280 nan 0.000 0.533 23 S N -0.385 115.392 115.700 0.129 0.000 2.355 23 S HA -0.157 4.313 4.470 -0.000 0.000 0.222 23 S C 2.149 176.786 174.600 0.062 0.000 1.031 23 S CA 0.815 59.056 58.200 0.069 0.000 0.993 23 S CB -0.183 63.035 63.200 0.030 0.000 0.859 23 S HN 0.271 nan 8.310 nan 0.000 0.453 24 R N 1.229 121.750 120.500 0.035 0.000 2.091 24 R HA 0.030 4.370 4.340 -0.000 0.000 0.238 24 R C 2.083 178.407 176.300 0.040 0.000 1.136 24 R CA 1.149 57.264 56.100 0.025 0.000 0.959 24 R CB -1.047 29.248 30.300 -0.008 0.000 0.856 24 R HN 0.431 nan 8.270 nan 0.000 0.437 25 L N 0.124 121.374 121.223 0.044 0.000 2.217 25 L HA -0.145 4.195 4.340 -0.000 0.000 0.211 25 L C 2.285 179.216 176.870 0.100 0.000 1.107 25 L CA 0.267 55.142 54.840 0.058 0.000 0.783 25 L CB -0.326 41.766 42.059 0.054 0.000 0.919 25 L HN 0.120 nan 8.230 nan 0.000 0.442 26 L N 0.493 121.789 121.223 0.122 0.000 2.093 26 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 26 L C 2.512 179.485 176.870 0.172 0.000 1.085 26 L CA 1.721 56.656 54.840 0.158 0.000 0.755 26 L CB -0.583 41.568 42.059 0.152 0.000 0.904 26 L HN 0.132 nan 8.230 nan 0.000 0.435 27 K N -0.880 119.606 120.400 0.144 0.000 2.211 27 K HA -0.177 4.143 4.320 -0.000 0.000 0.204 27 K C 0.500 177.155 176.600 0.093 0.000 1.047 27 K CA 1.576 57.940 56.287 0.129 0.000 0.935 27 K CB -0.071 32.486 32.500 0.094 0.000 0.728 27 K HN 0.394 nan 8.250 nan 0.000 0.452 28 D N 0.922 121.374 120.400 0.086 0.000 2.427 28 D HA 0.062 4.702 4.640 -0.000 0.000 0.224 28 D C -0.476 175.878 176.300 0.091 0.000 1.157 28 D CA 0.017 54.060 54.000 0.073 0.000 0.828 28 D CB 0.327 41.163 40.800 0.059 0.000 0.974 28 D HN 0.187 nan 8.370 nan 0.000 0.498 29 R N 0.153 120.716 120.500 0.105 0.000 3.516 29 R HA -0.182 4.158 4.340 -0.000 0.000 0.271 29 R C -0.231 176.156 176.300 0.145 0.000 1.098 29 R CA 0.541 56.709 56.100 0.113 0.000 0.732 29 R CB -2.402 27.945 30.300 0.079 0.000 1.152 29 R HN 0.314 nan 8.270 nan 0.000 0.455 30 I N 0.828 121.496 120.570 0.163 0.000 2.362 30 I HA 0.290 4.460 4.170 -0.000 0.000 0.289 30 I C 0.254 176.496 176.117 0.209 0.000 0.994 30 I CA -0.951 60.481 61.300 0.221 0.000 1.158 30 I CB 2.045 40.151 38.000 0.177 0.000 1.315 30 I HN -0.188 nan 8.210 nan 0.000 0.451 31 V N 7.102 127.159 119.914 0.239 0.000 2.417 31 V HA 0.355 4.475 4.120 -0.000 0.000 0.291 31 V C -0.137 176.084 176.094 0.211 0.000 1.024 31 V CA -0.706 61.704 62.300 0.183 0.000 0.861 31 V CB 1.893 33.801 31.823 0.141 0.000 0.985 31 V HN 0.381 nan 8.190 nan 0.000 0.436 32 L N 5.966 127.272 121.223 0.139 0.000 2.257 32 L HA 0.461 4.801 4.340 -0.000 0.000 0.290 32 L C -0.351 176.549 176.870 0.050 0.000 1.044 32 L CA -0.229 54.683 54.840 0.120 0.000 0.810 32 L CB 1.079 43.182 42.059 0.075 0.000 1.193 32 L HN 0.511 nan 8.230 nan 0.000 0.425 33 L N 5.072 126.348 121.223 0.087 0.000 2.313 33 L HA 0.490 4.830 4.340 -0.000 0.000 0.273 33 L C -0.018 176.881 176.870 0.049 0.000 1.028 33 L CA 0.059 54.929 54.840 0.050 0.000 0.871 33 L CB 1.028 43.126 42.059 0.064 0.000 1.242 33 L HN 0.686 nan 8.230 nan 0.000 0.434 34 S N 2.815 118.526 115.700 0.019 0.000 2.548 34 S HA 1.016 5.486 4.470 -0.000 0.000 0.286 34 S C -0.033 174.574 174.600 0.012 0.000 1.098 34 S CA -0.130 58.085 58.200 0.026 0.000 0.930 34 S CB 1.730 64.950 63.200 0.032 0.000 1.070 34 S HN 1.696 nan 8.310 nan 0.000 0.480 35 G N 1.633 110.446 108.800 0.020 0.000 2.685 35 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.387 35 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.387 35 G C -0.893 174.017 174.900 0.016 0.000 1.324 35 G CA -0.727 44.383 45.100 0.016 0.000 0.878 35 G HN 0.979 nan 8.290 nan 0.000 0.527 36 E N -0.716 119.492 120.200 0.015 0.000 2.437 36 E HA 0.292 4.642 4.350 -0.000 0.000 0.263 36 E C 0.426 177.034 176.600 0.014 0.000 1.030 36 E CA 0.267 56.677 56.400 0.016 0.000 0.934 36 E CB 0.732 30.441 29.700 0.015 0.000 0.943 36 E HN 0.431 nan 8.360 nan 0.000 0.444 37 I N 3.432 124.012 120.570 0.018 0.000 2.331 37 I HA 0.158 4.328 4.170 -0.000 0.000 0.292 37 I C -0.097 176.028 176.117 0.014 0.000 0.998 37 I CA -0.348 60.963 61.300 0.019 0.000 1.267 37 I CB 0.550 38.566 38.000 0.027 0.000 1.386 37 I HN 0.600 nan 8.210 nan 0.000 0.476 38 N N 2.547 121.254 118.700 0.012 0.000 2.972 38 N HA 0.275 5.015 4.740 -0.000 0.000 0.262 38 N C -0.192 175.323 175.510 0.008 0.000 1.478 38 N CA -0.773 52.282 53.050 0.008 0.000 0.841 38 N CB 0.484 38.974 38.487 0.005 0.000 1.512 38 N HN 0.200 nan 8.380 nan 0.000 0.548 39 D N -0.475 119.929 120.400 0.006 0.000 2.158 39 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 39 D C 1.452 177.756 176.300 0.006 0.000 0.995 39 D CA 1.523 55.527 54.000 0.006 0.000 0.846 39 D CB -0.254 40.548 40.800 0.003 0.000 0.941 39 D HN 0.487 nan 8.370 nan 0.000 0.456 40 S N -0.531 115.171 115.700 0.003 0.000 2.348 40 S HA -0.119 4.351 4.470 -0.000 0.000 0.221 40 S C 2.094 176.693 174.600 -0.001 0.000 1.033 40 S CA 1.086 59.286 58.200 -0.000 0.000 1.010 40 S CB -0.274 62.924 63.200 -0.003 0.000 0.891 40 S HN 0.062 nan 8.310 nan 0.000 0.442 41 V N 2.198 122.112 119.914 0.000 0.000 2.427 41 V HA -0.077 4.043 4.120 -0.000 0.000 0.248 41 V C 2.837 178.937 176.094 0.010 0.000 1.051 41 V CA 1.637 63.937 62.300 -0.001 0.000 1.048 41 V CB -1.351 30.473 31.823 0.001 0.000 0.666 41 V HN 0.600 nan 8.190 nan 0.000 0.456 42 A N 0.825 123.656 122.820 0.018 0.000 1.902 42 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 42 A C 2.599 180.201 177.584 0.029 0.000 1.181 42 A CA 2.425 54.480 52.037 0.029 0.000 0.623 42 A CB -0.846 18.172 19.000 0.030 0.000 0.818 42 A HN 0.675 nan 8.150 nan 0.000 0.443 43 S N -0.646 115.066 115.700 0.020 0.000 2.368 43 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 43 S C 2.195 176.808 174.600 0.022 0.000 1.030 43 S CA 1.872 60.084 58.200 0.021 0.000 0.999 43 S CB -0.842 62.366 63.200 0.013 0.000 0.844 43 S HN 0.581 nan 8.310 nan 0.000 0.459 44 S N 1.376 117.083 115.700 0.011 0.000 2.353 44 S HA -0.072 4.398 4.470 -0.000 0.000 0.222 44 S C 1.916 176.528 174.600 0.019 0.000 1.035 44 S CA 1.448 59.650 58.200 0.003 0.000 1.025 44 S CB -0.658 62.533 63.200 -0.016 0.000 0.902 44 S HN 0.506 nan 8.310 nan 0.000 0.440 45 I N 1.685 122.271 120.570 0.027 0.000 2.208 45 I HA -0.107 4.063 4.170 -0.000 0.000 0.245 45 I C 2.486 178.642 176.117 0.065 0.000 1.097 45 I CA 1.017 62.345 61.300 0.046 0.000 1.363 45 I CB -1.656 36.375 38.000 0.051 0.000 1.051 45 I HN 0.211 nan 8.210 nan 0.000 0.413 46 V N 1.297 121.249 119.914 0.063 0.000 2.343 46 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 46 V C 2.816 178.963 176.094 0.088 0.000 1.051 46 V CA 1.786 64.133 62.300 0.078 0.000 1.036 46 V CB -1.092 30.772 31.823 0.067 0.000 0.654 46 V HN 0.463 nan 8.190 nan 0.000 0.451 47 A N -0.655 122.208 122.820 0.073 0.000 1.851 47 A HA -0.326 3.994 4.320 -0.000 0.000 0.216 47 A C 2.158 179.816 177.584 0.122 0.000 1.195 47 A CA 2.203 54.289 52.037 0.081 0.000 0.622 47 A CB -0.639 18.386 19.000 0.041 0.000 0.831 47 A HN 0.617 nan 8.150 nan 0.000 0.444 48 Q N -1.053 118.808 119.800 0.102 0.000 2.112 48 Q HA -0.214 4.126 4.340 -0.000 0.000 0.206 48 Q C 2.057 178.177 176.000 0.199 0.000 0.987 48 Q CA 1.535 57.430 55.803 0.153 0.000 0.858 48 Q CB -0.401 28.400 28.738 0.105 0.000 0.905 48 Q HN 0.500 nan 8.270 nan 0.000 0.420 49 L N 0.307 121.613 121.223 0.139 0.000 1.989 49 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 49 L C 2.169 179.106 176.870 0.111 0.000 1.071 49 L CA 1.665 56.575 54.840 0.116 0.000 0.749 49 L CB -0.768 41.352 42.059 0.101 0.000 0.890 49 L HN 0.247 nan 8.230 nan 0.000 0.431 50 L N -2.200 119.099 121.223 0.127 0.000 2.079 50 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 50 L C 2.479 179.422 176.870 0.121 0.000 1.081 50 L CA 1.184 56.091 54.840 0.111 0.000 0.752 50 L CB -0.628 41.507 42.059 0.127 0.000 0.896 50 L HN 0.234 nan 8.230 nan 0.000 0.433 51 F N 0.913 120.879 119.950 0.026 0.000 2.102 51 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 51 F C 2.214 178.025 175.800 0.018 0.000 1.105 51 F CA 1.551 59.564 58.000 0.022 0.000 1.239 51 F CB -0.330 38.686 39.000 0.027 0.000 0.991 51 F HN -0.130 nan 8.300 nan 0.000 0.474 52 L N 0.110 121.312 121.223 -0.035 0.000 2.127 52 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 52 L C 2.475 179.249 176.870 -0.161 0.000 1.089 52 L CA 1.880 56.636 54.840 -0.140 0.000 0.757 52 L CB -0.866 41.208 42.059 0.026 0.000 0.899 52 L HN 0.315 nan 8.230 nan 0.000 0.434 53 E N 0.445 120.583 120.200 -0.104 0.000 2.107 53 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 53 E C 2.265 178.781 176.600 -0.140 0.000 0.982 53 E CA 1.021 57.359 56.400 -0.103 0.000 0.809 53 E CB 0.049 29.699 29.700 -0.084 0.000 0.756 53 E HN 0.437 nan 8.360 nan 0.000 0.459 54 A N 1.422 124.138 122.820 -0.173 0.000 1.877 54 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 54 A C 2.054 179.496 177.584 -0.237 0.000 1.186 54 A CA 1.520 53.449 52.037 -0.180 0.000 0.620 54 A CB -0.494 18.412 19.000 -0.155 0.000 0.822 54 A HN 0.228 nan 8.150 nan 0.000 0.443 55 E N -0.306 119.655 120.200 -0.399 0.000 2.038 55 E HA -0.125 4.225 4.350 -0.000 0.000 0.195 55 E C -0.219 176.272 176.600 -0.183 0.000 1.000 55 E CA 1.375 57.573 56.400 -0.337 0.000 0.803 55 E CB -0.090 29.338 29.700 -0.453 0.000 0.750 55 E HN 0.566 nan 8.360 nan 0.000 0.448 56 D N -1.553 118.752 120.400 -0.158 0.000 2.419 56 D HA 0.075 4.715 4.640 -0.000 0.000 0.219 56 D C -2.535 173.714 176.300 -0.085 0.000 1.349 56 D CA -1.366 52.575 54.000 -0.098 0.000 0.964 56 D CB 1.442 42.199 40.800 -0.073 0.000 1.463 56 D HN -0.181 nan 8.370 nan 0.000 0.573 57 P HA 0.103 nan 4.420 nan 0.000 0.258 57 P C 0.369 177.637 177.300 -0.053 0.000 1.403 57 P CA 0.269 63.327 63.100 -0.071 0.000 0.826 57 P CB 0.893 32.546 31.700 -0.079 0.000 1.414 58 E N 0.377 120.551 120.200 -0.043 0.000 2.378 58 E HA 0.128 4.478 4.350 -0.000 0.000 0.200 58 E C 0.464 177.053 176.600 -0.019 0.000 0.882 58 E CA 0.527 56.910 56.400 -0.030 0.000 1.061 58 E CB -0.015 29.669 29.700 -0.027 0.000 1.049 58 E HN 0.076 nan 8.360 nan 0.000 0.494 59 K N 1.574 121.964 120.400 -0.016 0.000 2.336 59 K HA 0.056 4.376 4.320 -0.000 0.000 0.262 59 K C -0.364 176.240 176.600 0.006 0.000 0.992 59 K CA -0.052 56.234 56.287 -0.002 0.000 0.927 59 K CB 0.188 32.688 32.500 0.001 0.000 0.956 59 K HN 0.088 nan 8.250 nan 0.000 0.495 60 D N 1.012 121.424 120.400 0.020 0.000 2.357 60 D HA 0.192 4.832 4.640 -0.000 0.000 0.242 60 D C 0.030 176.354 176.300 0.041 0.000 1.153 60 D CA 0.103 54.121 54.000 0.030 0.000 0.918 60 D CB 0.586 41.413 40.800 0.045 0.000 1.181 60 D HN 0.247 nan 8.370 nan 0.000 0.435 61 I N 0.095 120.691 120.570 0.044 0.000 2.474 61 I HA 0.364 4.534 4.170 -0.000 0.000 0.294 61 I C 0.653 176.810 176.117 0.066 0.000 1.005 61 I CA -0.839 60.498 61.300 0.061 0.000 1.113 61 I CB 2.129 40.163 38.000 0.056 0.000 1.289 61 I HN 0.226 nan 8.210 nan 0.000 0.436 62 G N 6.327 115.187 108.800 0.101 0.000 2.504 62 G HA2 0.480 4.440 3.960 -0.000 0.000 0.326 62 G HA3 0.480 4.440 3.960 -0.000 0.000 0.326 62 G C -0.959 173.992 174.900 0.085 0.000 1.073 62 G CA -0.319 44.825 45.100 0.074 0.000 1.030 62 G HN 0.401 nan 8.290 nan 0.000 0.448 63 L N 3.918 125.132 121.223 -0.015 0.000 2.288 63 L HA 0.482 4.822 4.340 -0.000 0.000 0.283 63 L C -0.900 175.944 176.870 -0.043 0.000 1.072 63 L CA -1.304 53.557 54.840 0.035 0.000 0.862 63 L CB -0.378 41.701 42.059 0.032 0.000 1.245 63 L HN 0.449 nan 8.230 nan 0.000 0.432 64 Y N 5.471 125.815 120.300 0.073 0.000 2.402 64 Y HA 0.377 4.927 4.550 -0.000 0.000 0.333 64 Y C 0.321 176.255 175.900 0.057 0.000 1.076 64 Y CA 0.132 58.274 58.100 0.071 0.000 1.299 64 Y CB 0.544 39.049 38.460 0.074 0.000 1.197 64 Y HN 0.405 nan 8.280 nan 0.000 0.517 65 I N 3.861 124.510 120.570 0.131 0.000 2.382 65 I HA 0.242 4.412 4.170 -0.000 0.000 0.286 65 I C -0.605 175.567 176.117 0.092 0.000 1.002 65 I CA -0.676 60.681 61.300 0.094 0.000 1.135 65 I CB 1.515 39.544 38.000 0.049 0.000 1.288 65 I HN 0.549 nan 8.210 nan 0.000 0.448 66 N N 4.450 123.201 118.700 0.085 0.000 2.690 66 N HA 0.324 5.064 4.740 -0.000 0.000 0.255 66 N C -1.542 173.999 175.510 0.051 0.000 1.195 66 N CA -0.123 52.969 53.050 0.070 0.000 0.790 66 N CB 1.272 39.807 38.487 0.081 0.000 1.216 66 N HN 0.539 nan 8.380 nan 0.000 0.528 67 S N 2.330 118.054 115.700 0.039 0.000 2.546 67 S HA 0.616 5.086 4.470 -0.000 0.000 0.274 67 S C -2.308 172.301 174.600 0.015 0.000 1.121 67 S CA -1.412 56.805 58.200 0.028 0.000 0.887 67 S CB 1.632 64.850 63.200 0.030 0.000 1.094 67 S HN 0.382 nan 8.310 nan 0.000 0.474 68 P HA 0.316 nan 4.420 nan 0.000 0.239 68 P C 0.724 178.014 177.300 -0.017 0.000 1.188 68 P CA 0.698 63.801 63.100 0.004 0.000 0.794 68 P CB 0.192 31.905 31.700 0.021 0.000 0.937 69 G N -1.523 107.275 108.800 -0.002 0.000 2.315 69 G HA2 0.382 4.342 3.960 -0.000 0.000 0.296 69 G HA3 0.382 4.342 3.960 -0.000 0.000 0.296 69 G C -0.699 174.213 174.900 0.019 0.000 1.289 69 G CA -0.334 44.767 45.100 0.001 0.000 0.996 69 G HN 0.499 nan 8.290 nan 0.000 0.487 70 G N -2.542 106.273 108.800 0.025 0.000 2.323 70 G HA2 0.574 4.534 3.960 -0.000 0.000 0.291 70 G HA3 0.574 4.534 3.960 -0.000 0.000 0.291 70 G C -0.759 174.146 174.900 0.008 0.000 1.278 70 G CA 0.394 45.506 45.100 0.019 0.000 0.860 70 G HN 1.724 nan 8.290 nan 0.000 0.504 71 V N 1.661 121.577 119.914 0.002 0.000 2.540 71 V HA 0.091 4.211 4.120 -0.000 0.000 0.297 71 V C 1.937 178.015 176.094 -0.026 0.000 1.024 71 V CA 0.419 62.713 62.300 -0.010 0.000 1.105 71 V CB 0.612 32.432 31.823 -0.006 0.000 0.938 71 V HN 0.602 nan 8.190 nan 0.000 0.482 72 I N 3.938 124.479 120.570 -0.048 0.000 2.099 72 I HA -0.232 3.938 4.170 -0.000 0.000 0.239 72 I C 2.655 178.730 176.117 -0.070 0.000 1.066 72 I CA 2.062 63.308 61.300 -0.091 0.000 1.324 72 I CB -0.549 37.384 38.000 -0.111 0.000 1.037 72 I HN 0.934 nan 8.210 nan 0.000 0.401 73 T N -2.034 112.494 114.554 -0.042 0.000 2.849 73 T HA -0.127 4.223 4.350 -0.000 0.000 0.270 73 T C 1.895 176.595 174.700 0.000 0.000 1.066 73 T CA 1.637 63.725 62.100 -0.020 0.000 1.130 73 T CB -0.478 68.380 68.868 -0.016 0.000 0.864 73 T HN 0.229 nan 8.240 nan 0.000 0.481 74 S N 1.412 117.112 115.700 -0.000 0.000 2.368 74 S HA 0.111 4.580 4.470 -0.000 0.000 0.224 74 S C 2.432 177.054 174.600 0.038 0.000 1.029 74 S CA 0.938 59.148 58.200 0.016 0.000 0.988 74 S CB -0.990 62.217 63.200 0.011 0.000 0.838 74 S HN 0.763 nan 8.310 nan 0.000 0.462 75 G N 1.631 110.449 108.800 0.031 0.000 2.408 75 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.217 75 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.217 75 G C 1.319 176.308 174.900 0.149 0.000 1.150 75 G CA 0.356 45.500 45.100 0.073 0.000 0.776 75 G HN 0.419 nan 8.290 nan 0.000 0.542 76 L N 1.633 122.921 121.223 0.109 0.000 2.083 76 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 76 L C 3.277 180.261 176.870 0.189 0.000 1.083 76 L CA 1.430 56.405 54.840 0.225 0.000 0.752 76 L CB -0.416 41.722 42.059 0.130 0.000 0.899 76 L HN 0.430 nan 8.230 nan 0.000 0.433 77 S N -0.027 115.731 115.700 0.097 0.000 2.419 77 S HA -0.135 4.335 4.470 -0.000 0.000 0.233 77 S C 1.867 176.514 174.600 0.078 0.000 1.016 77 S CA 0.884 59.116 58.200 0.053 0.000 0.974 77 S CB -0.518 62.700 63.200 0.029 0.000 0.786 77 S HN 0.394 nan 8.310 nan 0.000 0.492 78 I N 0.044 120.689 120.570 0.125 0.000 2.277 78 I HA -0.058 4.112 4.170 -0.000 0.000 0.243 78 I C 2.565 178.795 176.117 0.188 0.000 1.094 78 I CA 1.431 62.814 61.300 0.137 0.000 1.393 78 I CB -0.548 37.534 38.000 0.138 0.000 1.078 78 I HN 0.306 nan 8.210 nan 0.000 0.417 79 Y N 2.282 122.650 120.300 0.114 0.000 2.128 79 Y HA -0.307 4.243 4.550 -0.000 0.000 0.284 79 Y C 2.075 178.030 175.900 0.092 0.000 1.154 79 Y CA 1.674 59.845 58.100 0.119 0.000 1.149 79 Y CB -0.654 37.945 38.460 0.231 0.000 0.976 79 Y HN 0.172 nan 8.280 nan 0.000 0.505 80 D N -0.691 119.588 120.400 -0.202 0.000 2.144 80 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 80 D C 2.150 178.397 176.300 -0.089 0.000 0.978 80 D CA 1.905 55.715 54.000 -0.318 0.000 0.833 80 D CB -0.393 40.275 40.800 -0.220 0.000 0.961 80 D HN 0.400 nan 8.370 nan 0.000 0.470 81 T N 0.593 115.157 114.554 0.017 0.000 2.788 81 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 81 T C 2.088 176.864 174.700 0.126 0.000 1.044 81 T CA 0.847 63.027 62.100 0.133 0.000 1.139 81 T CB -0.128 68.812 68.868 0.121 0.000 0.867 81 T HN 0.149 nan 8.240 nan 0.000 0.454 82 M N 1.205 120.852 119.600 0.079 0.000 2.149 82 M HA -0.108 4.372 4.480 -0.000 0.000 0.261 82 M C 2.008 178.334 176.300 0.043 0.000 1.064 82 M CA 1.318 56.660 55.300 0.071 0.000 1.102 82 M CB -0.297 32.364 32.600 0.100 0.000 1.369 82 M HN 0.143 nan 8.290 nan 0.000 0.408 83 N N -0.542 118.160 118.700 0.005 0.000 2.395 83 N HA -0.042 4.698 4.740 -0.000 0.000 0.175 83 N C 1.481 177.030 175.510 0.065 0.000 1.029 83 N CA 0.805 53.853 53.050 -0.003 0.000 0.897 83 N CB -0.253 38.179 38.487 -0.093 0.000 0.991 83 N HN 0.235 nan 8.380 nan 0.000 0.441 84 F N 2.977 122.879 119.950 -0.080 0.000 2.171 84 F HA 0.046 4.573 4.527 -0.000 0.000 0.300 84 F C 1.101 176.881 175.800 -0.034 0.000 1.090 84 F CA 0.262 58.229 58.000 -0.056 0.000 1.293 84 F CB -0.345 38.624 39.000 -0.052 0.000 1.013 84 F HN -0.127 nan 8.300 nan 0.000 0.486 85 I N -1.238 119.288 120.570 -0.072 0.000 2.945 85 I HA 0.220 4.390 4.170 -0.000 0.000 0.292 85 I C 1.398 177.441 176.117 -0.124 0.000 1.093 85 I CA -0.686 60.511 61.300 -0.171 0.000 1.336 85 I CB 0.844 38.806 38.000 -0.064 0.000 1.435 85 I HN -0.054 nan 8.210 nan 0.000 0.593 86 R N 1.545 121.966 120.500 -0.131 0.000 2.062 86 R HA 0.129 4.469 4.340 -0.000 0.000 0.229 86 R C -1.493 174.774 176.300 -0.054 0.000 1.128 86 R CA 0.384 56.429 56.100 -0.091 0.000 0.960 86 R CB -1.606 28.637 30.300 -0.095 0.000 0.855 86 R HN 0.636 nan 8.270 nan 0.000 0.432 87 P HA 0.006 nan 4.420 nan 0.000 0.272 87 P C -1.025 176.268 177.300 -0.012 0.000 1.223 87 P CA 0.270 63.355 63.100 -0.025 0.000 0.784 87 P CB 0.519 32.206 31.700 -0.022 0.000 0.923 88 D N 0.992 121.389 120.400 -0.005 0.000 2.348 88 D HA 0.130 4.770 4.640 -0.000 0.000 0.253 88 D C -0.107 176.197 176.300 0.006 0.000 1.161 88 D CA 0.010 54.009 54.000 -0.002 0.000 0.876 88 D CB 0.960 41.758 40.800 -0.003 0.000 1.160 88 D HN 0.022 nan 8.370 nan 0.000 0.459 89 V N 2.744 122.662 119.914 0.006 0.000 2.304 89 V HA 0.051 4.171 4.120 -0.000 0.000 0.262 89 V C 0.760 176.848 176.094 -0.011 0.000 1.061 89 V CA -0.419 61.889 62.300 0.013 0.000 0.872 89 V CB 0.886 32.726 31.823 0.029 0.000 1.077 89 V HN 0.435 nan 8.190 nan 0.000 0.480 90 S N 4.329 120.022 115.700 -0.010 0.000 2.564 90 S HA 0.435 4.905 4.470 -0.000 0.000 0.278 90 S C 0.430 174.991 174.600 -0.064 0.000 1.333 90 S CA -0.277 57.898 58.200 -0.041 0.000 1.048 90 S CB 0.649 63.877 63.200 0.046 0.000 0.900 90 S HN 0.924 nan 8.310 nan 0.000 0.505 91 T N 2.240 116.726 114.554 -0.113 0.000 2.855 91 T HA 0.734 5.084 4.350 -0.000 0.000 0.281 91 T C -0.766 173.874 174.700 -0.099 0.000 1.007 91 T CA -0.770 61.265 62.100 -0.108 0.000 1.009 91 T CB 0.805 69.617 68.868 -0.094 0.000 0.983 91 T HN 0.361 nan 8.240 nan 0.000 0.455 92 I N 1.884 122.360 120.570 -0.156 0.000 2.478 92 I HA 0.396 4.566 4.170 -0.000 0.000 0.287 92 I C -0.186 175.907 176.117 -0.040 0.000 1.042 92 I CA -0.753 60.477 61.300 -0.115 0.000 1.067 92 I CB 1.737 39.496 38.000 -0.401 0.000 1.233 92 I HN 0.912 nan 8.210 nan 0.000 0.431 93 C N 8.629 127.948 119.300 0.032 0.000 2.265 93 C HA 0.799 5.258 4.460 -0.000 0.000 0.332 93 C C 0.120 175.166 174.990 0.092 0.000 1.248 93 C CA -0.524 58.526 59.018 0.055 0.000 1.727 93 C CB -1.260 26.499 27.740 0.032 0.000 2.348 93 C HN 0.717 nan 8.230 nan 0.000 0.519 94 I N 5.100 125.741 120.570 0.119 0.000 2.509 94 I HA 0.786 4.956 4.170 -0.000 0.000 0.293 94 I C 0.681 176.856 176.117 0.096 0.000 1.020 94 I CA 0.208 61.584 61.300 0.127 0.000 1.088 94 I CB 1.621 39.726 38.000 0.176 0.000 1.267 94 I HN 0.914 nan 8.210 nan 0.000 0.430 95 G N 5.252 114.103 108.800 0.085 0.000 3.879 95 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.318 95 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.318 95 G C -0.033 174.904 174.900 0.062 0.000 1.344 95 G CA 0.837 45.979 45.100 0.069 0.000 1.024 95 G HN 1.249 nan 8.290 nan 0.000 0.681 96 Q N -0.627 119.206 119.800 0.055 0.000 2.482 96 Q HA 0.709 5.049 4.340 -0.000 0.000 0.286 96 Q C -1.149 174.868 176.000 0.027 0.000 1.007 96 Q CA -0.373 55.455 55.803 0.042 0.000 0.801 96 Q CB 1.935 30.702 28.738 0.048 0.000 1.455 96 Q HN 2.046 nan 8.270 nan 0.000 0.398 97 A N 0.996 123.818 122.820 0.003 0.000 2.651 97 A HA 0.787 5.107 4.320 -0.000 0.000 0.290 97 A C -1.164 176.386 177.584 -0.057 0.000 1.185 97 A CA 0.018 52.047 52.037 -0.012 0.000 0.746 97 A CB 0.893 19.887 19.000 -0.009 0.000 1.213 97 A HN 0.883 nan 8.150 nan 0.000 0.429 98 A N 1.707 124.481 122.820 -0.076 0.000 2.355 98 A HA 0.982 5.302 4.320 -0.000 0.000 0.324 98 A C 0.879 178.352 177.584 -0.186 0.000 1.117 98 A CA 0.363 52.297 52.037 -0.172 0.000 0.785 98 A CB 0.726 19.613 19.000 -0.188 0.000 1.254 98 A HN 2.798 nan 8.150 nan 0.000 0.453 99 A N 1.059 123.707 122.820 -0.288 0.000 5.391 99 A HA -0.314 4.006 4.320 -0.000 0.000 0.315 99 A C 1.636 179.207 177.584 -0.023 0.000 1.874 99 A CA 2.467 54.365 52.037 -0.231 0.000 0.714 99 A CB -1.770 17.019 19.000 -0.351 0.000 1.335 99 A HN 2.107 nan 8.150 nan 0.000 0.382 100 M N 0.536 120.140 119.600 0.008 0.000 2.192 100 M HA -0.058 4.422 4.480 -0.000 0.000 0.259 100 M C 1.882 178.243 176.300 0.102 0.000 1.071 100 M CA 2.930 58.257 55.300 0.044 0.000 1.082 100 M CB -1.393 31.207 32.600 -0.000 0.000 1.373 100 M HN 1.143 nan 8.290 nan 0.000 0.408 101 G N -1.130 107.695 108.800 0.042 0.000 2.418 101 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.217 101 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.217 101 G C 1.533 176.457 174.900 0.039 0.000 1.158 101 G CA 0.960 46.084 45.100 0.040 0.000 0.771 101 G HN 0.669 nan 8.290 nan 0.000 0.545 102 A N 0.127 122.958 122.820 0.017 0.000 1.969 102 A HA 0.147 4.467 4.320 -0.000 0.000 0.218 102 A C 2.108 179.711 177.584 0.033 0.000 1.169 102 A CA 1.351 53.389 52.037 0.001 0.000 0.635 102 A CB -0.469 18.509 19.000 -0.038 0.000 0.810 102 A HN 0.379 nan 8.150 nan 0.000 0.445 103 F N 0.785 120.694 119.950 -0.068 0.000 2.069 103 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 103 F C 1.933 177.665 175.800 -0.113 0.000 1.113 103 F CA 1.928 59.873 58.000 -0.092 0.000 1.214 103 F CB -0.300 38.646 39.000 -0.090 0.000 0.978 103 F HN 0.141 nan 8.300 nan 0.000 0.474 104 L N -0.361 120.922 121.223 0.101 0.000 2.079 104 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 104 L C 2.441 179.265 176.870 -0.077 0.000 1.081 104 L CA 0.955 55.803 54.840 0.015 0.000 0.752 104 L CB -0.883 41.245 42.059 0.115 0.000 0.896 104 L HN 0.307 nan 8.230 nan 0.000 0.433 105 L N 0.368 121.555 121.223 -0.059 0.000 1.989 105 L HA -0.240 4.100 4.340 -0.000 0.000 0.211 105 L C 2.819 179.611 176.870 -0.130 0.000 1.071 105 L CA 2.335 57.131 54.840 -0.074 0.000 0.749 105 L CB -0.656 41.373 42.059 -0.050 0.000 0.890 105 L HN 0.376 nan 8.230 nan 0.000 0.431 106 S N -2.487 113.110 115.700 -0.172 0.000 2.500 106 S HA -0.166 4.304 4.470 -0.000 0.000 0.239 106 S C 1.783 176.221 174.600 -0.269 0.000 0.989 106 S CA 0.934 59.011 58.200 -0.206 0.000 0.951 106 S CB -1.456 61.619 63.200 -0.209 0.000 0.759 106 S HN 0.547 nan 8.310 nan 0.000 0.523 107 C N 1.863 120.973 119.300 -0.315 0.000 2.697 107 C HA 0.442 4.902 4.460 -0.000 0.000 0.267 107 C C 1.796 176.738 174.990 -0.080 0.000 1.278 107 C CA -0.817 58.044 59.018 -0.261 0.000 1.708 107 C CB -1.761 25.768 27.740 -0.352 0.000 1.860 107 C HN 0.725 nan 8.230 nan 0.000 0.589 108 G N 0.562 109.301 108.800 -0.103 0.000 2.664 108 G HA2 0.417 4.377 3.960 -0.000 0.000 0.242 108 G HA3 0.417 4.377 3.960 -0.000 0.000 0.242 108 G C 0.244 175.093 174.900 -0.085 0.000 1.225 108 G CA 0.187 45.237 45.100 -0.083 0.000 0.849 108 G HN 0.651 nan 8.290 nan 0.000 0.581 109 A N 0.698 123.475 122.820 -0.073 0.000 2.580 109 A HA 0.196 4.516 4.320 -0.000 0.000 0.244 109 A C 0.999 178.522 177.584 -0.102 0.000 1.045 109 A CA 0.275 52.273 52.037 -0.066 0.000 0.761 109 A CB -0.079 18.890 19.000 -0.052 0.000 0.962 109 A HN 0.771 nan 8.150 nan 0.000 0.512 110 K N 2.271 122.624 120.400 -0.078 0.000 2.440 110 K HA 0.193 4.513 4.320 -0.000 0.000 0.275 110 K C 1.294 177.835 176.600 -0.100 0.000 1.082 110 K CA 1.251 57.486 56.287 -0.087 0.000 1.135 110 K CB -0.373 32.093 32.500 -0.056 0.000 0.864 110 K HN 1.621 nan 8.250 nan 0.000 0.479 111 G N 3.947 112.663 108.800 -0.140 0.000 2.232 111 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.226 111 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.226 111 G C 0.147 174.892 174.900 -0.258 0.000 0.996 111 G CA 0.200 45.216 45.100 -0.140 0.000 0.626 111 G HN 0.631 nan 8.290 nan 0.000 0.509 112 K N 0.628 120.810 120.400 -0.363 0.000 3.045 112 K HA 0.330 4.650 4.320 -0.000 0.000 0.211 112 K C 0.172 176.211 176.600 -0.935 0.000 1.141 112 K CA -0.398 55.491 56.287 -0.664 0.000 1.036 112 K CB 0.698 33.067 32.500 -0.219 0.000 0.851 112 K HN 0.214 nan 8.250 nan 0.000 0.462 113 R N 1.016 120.995 120.500 -0.868 0.000 2.239 113 R HA 0.339 4.679 4.340 -0.000 0.000 0.332 113 R C -0.808 175.124 176.300 -0.613 0.000 0.988 113 R CA -0.411 55.349 56.100 -0.566 0.000 0.859 113 R CB 0.442 30.563 30.300 -0.297 0.000 1.148 113 R HN -0.033 nan 8.270 nan 0.000 0.482 114 F N -0.010 119.902 119.950 -0.064 0.000 2.572 114 F HA 0.615 5.142 4.527 -0.000 0.000 0.342 114 F C 0.669 176.439 175.800 -0.050 0.000 1.064 114 F CA -1.059 56.908 58.000 -0.054 0.000 1.008 114 F CB 1.884 40.847 39.000 -0.061 0.000 1.303 114 F HN 0.236 nan 8.300 nan 0.000 0.492 115 S N 0.549 116.371 115.700 0.203 0.000 2.543 115 S HA 0.583 5.053 4.470 -0.000 0.000 0.273 115 S C -1.193 173.457 174.600 0.082 0.000 1.152 115 S CA -0.730 57.531 58.200 0.102 0.000 0.910 115 S CB 0.618 63.851 63.200 0.055 0.000 1.105 115 S HN 0.578 nan 8.310 nan 0.000 0.465 116 L N 5.225 126.493 121.223 0.076 0.000 2.464 116 L HA 0.344 4.684 4.340 -0.000 0.000 0.264 116 L C -0.903 175.982 176.870 0.025 0.000 1.199 116 L CA -1.763 53.116 54.840 0.065 0.000 0.818 116 L CB 0.509 42.627 42.059 0.098 0.000 1.102 116 L HN 0.603 nan 8.230 nan 0.000 0.473 117 P HA -0.196 nan 4.420 nan 0.000 0.219 117 P C 0.688 177.788 177.300 -0.333 0.000 1.146 117 P CA 1.653 64.645 63.100 -0.179 0.000 0.808 117 P CB 0.112 31.672 31.700 -0.234 0.000 0.779 118 H N -1.433 117.649 119.070 0.020 0.000 2.486 118 H HA 0.333 4.889 4.556 -0.000 0.000 0.284 118 H C 0.375 175.713 175.328 0.017 0.000 1.103 118 H CA -0.228 55.828 56.048 0.014 0.000 1.089 118 H CB 0.442 30.211 29.762 0.012 0.000 1.603 118 H HN 0.096 nan 8.280 nan 0.000 0.557 119 S N 1.722 117.474 115.700 0.085 0.000 2.617 119 S HA 0.327 4.797 4.470 -0.000 0.000 0.269 119 S C 0.797 175.421 174.600 0.040 0.000 1.292 119 S CA -0.682 57.558 58.200 0.067 0.000 1.010 119 S CB 1.306 64.540 63.200 0.056 0.000 0.944 119 S HN 0.564 nan 8.310 nan 0.000 0.536 120 R N 0.330 120.854 120.500 0.040 0.000 2.534 120 R HA 0.685 5.025 4.340 -0.000 0.000 0.301 120 R C -1.762 174.540 176.300 0.004 0.000 0.961 120 R CA -0.663 55.456 56.100 0.032 0.000 0.871 120 R CB 0.489 30.836 30.300 0.078 0.000 1.170 120 R HN 0.353 nan 8.270 nan 0.000 0.446 121 I N 3.825 124.363 120.570 -0.053 0.000 2.377 121 I HA 0.428 4.598 4.170 -0.000 0.000 0.293 121 I C -0.235 175.748 176.117 -0.223 0.000 0.987 121 I CA -0.694 60.538 61.300 -0.113 0.000 1.185 121 I CB 1.878 39.811 38.000 -0.111 0.000 1.341 121 I HN 0.662 nan 8.210 nan 0.000 0.455 122 M N 8.153 127.583 119.600 -0.282 0.000 2.386 122 M HA 0.607 5.087 4.480 -0.000 0.000 0.293 122 M C -1.675 174.417 176.300 -0.346 0.000 1.120 122 M CA -0.626 54.385 55.300 -0.482 0.000 0.909 122 M CB 2.120 34.190 32.600 -0.883 0.000 1.661 122 M HN 0.568 nan 8.290 nan 0.000 0.452 123 I N 2.216 122.644 120.570 -0.237 0.000 2.569 123 I HA 0.750 4.920 4.170 -0.000 0.000 0.296 123 I C -1.091 175.046 176.117 0.034 0.000 1.028 123 I CA -0.599 60.658 61.300 -0.071 0.000 1.082 123 I CB 2.372 40.414 38.000 0.070 0.000 1.264 123 I HN 0.904 nan 8.210 nan 0.000 0.429 124 H N 2.388 121.449 119.070 -0.015 0.000 3.014 124 H HA 0.372 4.928 4.556 -0.000 0.000 0.337 124 H C -1.599 173.722 175.328 -0.013 0.000 1.320 124 H CA -1.189 54.851 56.048 -0.013 0.000 1.128 124 H CB 1.429 31.169 29.762 -0.035 0.000 1.862 124 H HN 0.822 nan 8.280 nan 0.000 0.536 125 Q N 0.894 120.703 119.800 0.015 0.000 2.535 125 Q HA 0.372 4.712 4.340 -0.000 0.000 0.228 125 Q C -2.419 173.457 176.000 -0.207 0.000 1.062 125 Q CA -1.618 54.144 55.803 -0.068 0.000 0.967 125 Q CB 0.127 28.824 28.738 -0.068 0.000 1.273 125 Q HN 0.359 nan 8.270 nan 0.000 0.554 126 P HA 0.117 nan 4.420 nan 0.000 0.271 126 P C -1.079 176.110 177.300 -0.185 0.000 1.244 126 P CA -0.024 62.988 63.100 -0.146 0.000 0.793 126 P CB 0.436 32.081 31.700 -0.092 0.000 0.984 127 L N -0.080 121.056 121.223 -0.144 0.000 2.409 127 L HA 0.843 5.182 4.340 -0.000 0.000 0.262 127 L C 0.499 177.328 176.870 -0.067 0.000 0.992 127 L CA -0.217 54.553 54.840 -0.117 0.000 0.817 127 L CB 2.377 44.362 42.059 -0.125 0.000 1.350 127 L HN 0.613 nan 8.230 nan 0.000 0.411 128 G N 0.288 109.058 108.800 -0.051 0.000 2.435 128 G HA2 0.670 4.630 3.960 -0.000 0.000 0.296 128 G HA3 0.670 4.630 3.960 -0.000 0.000 0.296 128 G C -1.539 173.344 174.900 -0.027 0.000 1.240 128 G CA 0.058 45.136 45.100 -0.035 0.000 0.872 128 G HN 0.886 nan 8.290 nan 0.000 0.480 129 G N -1.670 107.116 108.800 -0.022 0.000 2.698 129 G HA2 0.874 4.834 3.960 -0.000 0.000 0.293 129 G HA3 0.874 4.834 3.960 -0.000 0.000 0.293 129 G C -1.269 173.621 174.900 -0.016 0.000 1.437 129 G CA 0.464 45.554 45.100 -0.018 0.000 0.852 129 G HN 1.920 nan 8.290 nan 0.000 0.499 130 A N 0.262 123.074 122.820 -0.014 0.000 2.459 130 A HA 0.847 5.167 4.320 -0.000 0.000 0.296 130 A C -0.823 176.755 177.584 -0.010 0.000 1.039 130 A CA -0.470 51.559 52.037 -0.012 0.000 0.698 130 A CB 2.105 21.098 19.000 -0.013 0.000 1.261 130 A HN 0.895 nan 8.150 nan 0.000 0.405 131 Q N 1.427 121.222 119.800 -0.009 0.000 2.421 131 Q HA 0.664 5.004 4.340 -0.000 0.000 0.280 131 Q C -0.058 175.938 176.000 -0.007 0.000 1.085 131 Q CA 0.096 55.895 55.803 -0.007 0.000 0.807 131 Q CB 2.320 31.055 28.738 -0.006 0.000 1.405 131 Q HN 2.403 nan 8.270 nan 0.000 0.419 132 G N 1.546 110.342 108.800 -0.006 0.000 2.280 132 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.277 132 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.277 132 G C -1.353 173.544 174.900 -0.005 0.000 1.288 132 G CA -0.844 44.253 45.100 -0.005 0.000 1.075 132 G HN 0.594 nan 8.290 nan 0.000 0.480 133 Q N 0.049 119.846 119.800 -0.005 0.000 2.394 133 Q HA 0.488 4.828 4.340 -0.000 0.000 0.248 133 Q C 1.799 177.796 176.000 -0.005 0.000 0.992 133 Q CA 0.180 55.980 55.803 -0.005 0.000 0.888 133 Q CB 1.310 30.046 28.738 -0.004 0.000 1.257 133 Q HN 1.178 nan 8.270 nan 0.000 0.462 134 A N 1.902 124.719 122.820 -0.005 0.000 1.903 134 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 134 A C 2.138 179.718 177.584 -0.006 0.000 1.191 134 A CA 2.423 54.457 52.037 -0.005 0.000 0.638 134 A CB -0.693 18.305 19.000 -0.005 0.000 0.823 134 A HN 0.760 nan 8.150 nan 0.000 0.451 135 S N 0.023 115.720 115.700 -0.005 0.000 2.370 135 S HA -0.177 4.293 4.470 -0.000 0.000 0.226 135 S C 1.633 176.229 174.600 -0.006 0.000 1.033 135 S CA 1.474 59.670 58.200 -0.006 0.000 1.011 135 S CB -0.486 62.711 63.200 -0.005 0.000 0.852 135 S HN 0.657 nan 8.310 nan 0.000 0.457 136 D N 1.234 121.631 120.400 -0.006 0.000 2.117 136 D HA -0.016 4.624 4.640 -0.000 0.000 0.198 136 D C 1.926 178.221 176.300 -0.008 0.000 0.982 136 D CA 0.823 54.818 54.000 -0.007 0.000 0.828 136 D CB -0.342 40.454 40.800 -0.007 0.000 0.967 136 D HN 0.358 nan 8.370 nan 0.000 0.464 137 I N 1.246 121.812 120.570 -0.008 0.000 2.208 137 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 137 I C 2.595 178.706 176.117 -0.010 0.000 1.097 137 I CA 1.160 62.454 61.300 -0.009 0.000 1.363 137 I CB -0.234 37.761 38.000 -0.009 0.000 1.051 137 I HN 0.026 nan 8.210 nan 0.000 0.413 138 E N 1.561 121.756 120.200 -0.009 0.000 2.077 138 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 138 E C 2.318 178.912 176.600 -0.010 0.000 0.989 138 E CA 1.384 57.778 56.400 -0.009 0.000 0.800 138 E CB -0.045 29.651 29.700 -0.008 0.000 0.746 138 E HN 0.469 nan 8.360 nan 0.000 0.452 139 I N 0.852 121.416 120.570 -0.009 0.000 2.226 139 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 139 I C 2.375 178.486 176.117 -0.011 0.000 1.100 139 I CA 0.991 62.285 61.300 -0.009 0.000 1.374 139 I CB -0.201 37.794 38.000 -0.008 0.000 1.057 139 I HN 0.218 nan 8.210 nan 0.000 0.413 140 I N -0.354 120.209 120.570 -0.012 0.000 2.353 140 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 140 I C 2.742 178.849 176.117 -0.016 0.000 1.119 140 I CA 1.104 62.395 61.300 -0.014 0.000 1.417 140 I CB -0.344 37.648 38.000 -0.014 0.000 1.078 140 I HN 0.186 nan 8.210 nan 0.000 0.421 141 S N 1.177 116.868 115.700 -0.016 0.000 2.368 141 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 141 S C 1.870 176.460 174.600 -0.017 0.000 1.030 141 S CA 1.637 59.826 58.200 -0.017 0.000 0.999 141 S CB -0.255 62.936 63.200 -0.015 0.000 0.844 141 S HN 0.403 nan 8.310 nan 0.000 0.459 142 N N 1.324 120.015 118.700 -0.014 0.000 2.142 142 N HA -0.093 4.647 4.740 -0.000 0.000 0.186 142 N C 1.741 177.242 175.510 -0.015 0.000 1.023 142 N CA 1.411 54.453 53.050 -0.013 0.000 0.852 142 N CB -0.718 37.762 38.487 -0.011 0.000 0.998 142 N HN 0.529 nan 8.380 nan 0.000 0.424 143 E N 1.244 121.435 120.200 -0.016 0.000 2.110 143 E HA -0.027 4.323 4.350 -0.000 0.000 0.193 143 E C 1.894 178.480 176.600 -0.023 0.000 0.988 143 E CA 0.859 57.249 56.400 -0.017 0.000 0.804 143 E CB -0.348 29.341 29.700 -0.017 0.000 0.745 143 E HN 0.375 nan 8.360 nan 0.000 0.458 144 I N 0.105 120.660 120.570 -0.025 0.000 2.394 144 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 144 I C 2.181 178.278 176.117 -0.033 0.000 1.136 144 I CA 0.725 62.005 61.300 -0.033 0.000 1.425 144 I CB -0.181 37.798 38.000 -0.034 0.000 1.079 144 I HN 0.168 nan 8.210 nan 0.000 0.425 145 L N 0.160 121.367 121.223 -0.026 0.000 2.156 145 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 145 L C 2.748 179.606 176.870 -0.019 0.000 1.095 145 L CA 1.016 55.843 54.840 -0.023 0.000 0.770 145 L CB -0.529 41.519 42.059 -0.018 0.000 0.914 145 L HN 0.230 nan 8.230 nan 0.000 0.439 146 R N 0.763 121.253 120.500 -0.017 0.000 2.073 146 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 146 R C 2.329 178.619 176.300 -0.016 0.000 1.134 146 R CA 1.363 57.455 56.100 -0.012 0.000 0.952 146 R CB -0.198 30.096 30.300 -0.010 0.000 0.850 146 R HN 0.289 nan 8.270 nan 0.000 0.433 147 L N 0.857 122.063 121.223 -0.028 0.000 2.083 147 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 147 L C 2.747 179.587 176.870 -0.050 0.000 1.083 147 L CA 1.589 56.402 54.840 -0.045 0.000 0.752 147 L CB -0.492 41.531 42.059 -0.060 0.000 0.899 147 L HN 0.269 nan 8.230 nan 0.000 0.433 148 K N 0.372 120.748 120.400 -0.041 0.000 2.097 148 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 148 K C 2.036 178.629 176.600 -0.012 0.000 1.049 148 K CA 1.438 57.705 56.287 -0.033 0.000 0.933 148 K CB -0.234 32.247 32.500 -0.031 0.000 0.717 148 K HN 0.324 nan 8.250 nan 0.000 0.442 149 G N 1.313 110.109 108.800 -0.006 0.000 2.394 149 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.215 149 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.215 149 G C 1.366 176.279 174.900 0.022 0.000 1.165 149 G CA 0.527 45.631 45.100 0.008 0.000 0.784 149 G HN 0.287 nan 8.290 nan 0.000 0.535 150 L N 0.606 121.839 121.223 0.018 0.000 2.083 150 L HA 0.048 4.388 4.340 -0.000 0.000 0.209 150 L C 2.732 179.644 176.870 0.070 0.000 1.083 150 L CA 1.608 56.473 54.840 0.042 0.000 0.752 150 L CB -0.371 41.705 42.059 0.028 0.000 0.899 150 L HN 0.172 nan 8.230 nan 0.000 0.433 151 M N -0.983 118.631 119.600 0.022 0.000 2.123 151 M HA -0.141 4.339 4.480 -0.000 0.000 0.263 151 M C 1.974 178.367 176.300 0.154 0.000 1.069 151 M CA 1.283 56.621 55.300 0.063 0.000 1.133 151 M CB -0.943 31.603 32.600 -0.091 0.000 1.356 151 M HN 0.305 nan 8.290 nan 0.000 0.415 152 N N 0.786 119.536 118.700 0.084 0.000 2.104 152 N HA -0.103 4.637 4.740 -0.000 0.000 0.190 152 N C 1.844 177.398 175.510 0.074 0.000 1.024 152 N CA 1.472 54.569 53.050 0.078 0.000 0.853 152 N CB -0.513 38.001 38.487 0.045 0.000 1.008 152 N HN 0.214 nan 8.380 nan 0.000 0.424 153 S N 0.995 116.735 115.700 0.066 0.000 2.353 153 S HA -0.003 4.467 4.470 -0.000 0.000 0.222 153 S C 2.083 176.717 174.600 0.057 0.000 1.035 153 S CA 0.748 58.980 58.200 0.054 0.000 1.025 153 S CB -0.229 63.003 63.200 0.054 0.000 0.902 153 S HN 0.279 nan 8.310 nan 0.000 0.440 154 I N 0.871 121.497 120.570 0.094 0.000 2.286 154 I HA -0.159 4.011 4.170 -0.000 0.000 0.248 154 I C 2.145 178.246 176.117 -0.026 0.000 1.115 154 I CA 0.714 62.044 61.300 0.051 0.000 1.392 154 I CB -0.324 37.745 38.000 0.115 0.000 1.065 154 I HN 0.224 nan 8.210 nan 0.000 0.418 155 L N 1.040 122.295 121.223 0.054 0.000 2.046 155 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 155 L C 2.699 179.574 176.870 0.007 0.000 1.077 155 L CA 2.148 57.006 54.840 0.031 0.000 0.747 155 L CB -1.177 40.962 42.059 0.132 0.000 0.896 155 L HN 0.201 nan 8.230 nan 0.000 0.432 156 A N -1.356 121.474 122.820 0.016 0.000 1.877 156 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 156 A C 2.150 179.712 177.584 -0.036 0.000 1.186 156 A CA 1.717 53.746 52.037 -0.014 0.000 0.620 156 A CB -0.509 18.488 19.000 -0.006 0.000 0.822 156 A HN 0.581 nan 8.150 nan 0.000 0.443 157 Q N -0.434 119.349 119.800 -0.027 0.000 2.096 157 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 157 Q C 1.684 177.651 176.000 -0.055 0.000 0.982 157 Q CA 1.541 57.324 55.803 -0.032 0.000 0.850 157 Q CB -0.287 28.443 28.738 -0.013 0.000 0.901 157 Q HN 0.633 nan 8.270 nan 0.000 0.422 158 N N -0.113 118.536 118.700 -0.085 0.000 2.331 158 N HA -0.086 4.654 4.740 -0.000 0.000 0.180 158 N C 1.768 177.226 175.510 -0.087 0.000 1.019 158 N CA 1.454 54.439 53.050 -0.108 0.000 0.881 158 N CB -0.017 38.356 38.487 -0.190 0.000 0.972 158 N HN 0.259 nan 8.380 nan 0.000 0.435 159 S N -1.696 113.959 115.700 -0.074 0.000 2.468 159 S HA 0.300 4.770 4.470 -0.000 0.000 0.226 159 S C 1.527 176.062 174.600 -0.109 0.000 1.051 159 S CA 0.744 58.897 58.200 -0.078 0.000 0.943 159 S CB 0.410 63.568 63.200 -0.070 0.000 0.810 159 S HN 0.326 nan 8.310 nan 0.000 0.509 160 G N 0.597 109.335 108.800 -0.104 0.000 2.179 160 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.220 160 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.220 160 G C -0.161 174.662 174.900 -0.128 0.000 0.990 160 G CA -0.162 44.879 45.100 -0.099 0.000 0.646 160 G HN 0.482 nan 8.290 nan 0.000 0.517 161 Q N 1.078 120.777 119.800 -0.169 0.000 2.260 161 Q HA 0.570 4.910 4.340 -0.000 0.000 0.242 161 Q C 0.980 176.919 176.000 -0.101 0.000 0.932 161 Q CA 0.377 56.065 55.803 -0.192 0.000 0.891 161 Q CB 1.512 30.063 28.738 -0.310 0.000 1.222 161 Q HN 0.773 nan 8.270 nan 0.000 0.453 162 S N 0.642 116.294 115.700 -0.080 0.000 2.600 162 S HA 0.144 4.614 4.470 -0.000 0.000 0.265 162 S C 1.233 175.816 174.600 -0.029 0.000 1.325 162 S CA -0.664 57.509 58.200 -0.046 0.000 1.002 162 S CB 0.490 63.668 63.200 -0.038 0.000 0.921 162 S HN 0.697 nan 8.310 nan 0.000 0.554 163 L N 1.006 122.219 121.223 -0.016 0.000 1.994 163 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 163 L C 2.870 179.739 176.870 -0.003 0.000 1.071 163 L CA 2.102 56.940 54.840 -0.003 0.000 0.745 163 L CB -0.730 41.329 42.059 0.001 0.000 0.892 163 L HN 0.959 nan 8.230 nan 0.000 0.431 164 E N -0.402 119.792 120.200 -0.009 0.000 2.267 164 E HA -0.324 4.026 4.350 -0.000 0.000 0.197 164 E C 1.856 178.448 176.600 -0.015 0.000 0.998 164 E CA 1.258 57.651 56.400 -0.011 0.000 0.830 164 E CB -0.349 29.343 29.700 -0.013 0.000 0.751 164 E HN 0.521 nan 8.360 nan 0.000 0.491 165 Q N 0.941 120.731 119.800 -0.016 0.000 2.020 165 Q HA -0.036 4.304 4.340 -0.000 0.000 0.198 165 Q C 2.245 178.249 176.000 0.007 0.000 0.974 165 Q CA 1.098 56.892 55.803 -0.016 0.000 0.829 165 Q CB -0.126 28.592 28.738 -0.034 0.000 0.894 165 Q HN 0.248 nan 8.270 nan 0.000 0.433 166 I N 0.845 121.433 120.570 0.031 0.000 2.335 166 I HA -0.241 3.929 4.170 -0.000 0.000 0.251 166 I C 2.142 178.276 176.117 0.028 0.000 1.129 166 I CA 1.390 62.734 61.300 0.074 0.000 1.402 166 I CB -1.802 36.246 38.000 0.081 0.000 1.069 166 I HN 0.298 nan 8.210 nan 0.000 0.424 167 A N 1.403 124.228 122.820 0.007 0.000 1.845 167 A HA -0.230 4.090 4.320 -0.000 0.000 0.215 167 A C 2.391 179.958 177.584 -0.029 0.000 1.195 167 A CA 1.777 53.810 52.037 -0.006 0.000 0.616 167 A CB -0.571 18.425 19.000 -0.007 0.000 0.832 167 A HN 0.353 nan 8.150 nan 0.000 0.443 168 K N -0.298 120.076 120.400 -0.043 0.000 2.020 168 K HA -0.182 4.138 4.320 -0.000 0.000 0.212 168 K C 1.649 178.175 176.600 -0.123 0.000 1.050 168 K CA 1.693 57.940 56.287 -0.068 0.000 0.929 168 K CB -0.367 32.093 32.500 -0.067 0.000 0.714 168 K HN 0.409 nan 8.250 nan 0.000 0.443 169 D N 0.071 120.355 120.400 -0.192 0.000 2.144 169 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 169 D C 1.803 177.948 176.300 -0.260 0.000 0.984 169 D CA 1.697 55.440 54.000 -0.428 0.000 0.834 169 D CB -0.422 39.980 40.800 -0.664 0.000 0.955 169 D HN 0.379 nan 8.370 nan 0.000 0.465 170 T N -1.981 112.525 114.554 -0.081 0.000 3.219 170 T HA 0.005 4.355 4.350 -0.000 0.000 0.249 170 T C 1.232 175.943 174.700 0.019 0.000 1.099 170 T CA 0.121 62.235 62.100 0.024 0.000 0.988 170 T CB 0.269 69.177 68.868 0.067 0.000 0.999 170 T HN -0.163 nan 8.240 nan 0.000 0.550 171 D N 1.695 122.085 120.400 -0.018 0.000 2.144 171 D HA -0.040 4.600 4.640 -0.000 0.000 0.199 171 D C 0.948 177.251 176.300 0.005 0.000 0.984 171 D CA 1.063 55.055 54.000 -0.014 0.000 0.834 171 D CB 0.292 41.078 40.800 -0.024 0.000 0.955 171 D HN 0.485 nan 8.370 nan 0.000 0.465 172 R N -0.486 120.033 120.500 0.033 0.000 2.855 172 R HA 0.284 4.624 4.340 -0.000 0.000 0.266 172 R C -1.191 175.188 176.300 0.130 0.000 1.034 172 R CA -0.931 55.212 56.100 0.071 0.000 0.944 172 R CB 1.010 31.350 30.300 0.067 0.000 1.219 172 R HN -0.090 nan 8.270 nan 0.000 0.474 173 D N 1.428 121.926 120.400 0.163 0.000 2.586 173 D HA -0.099 4.541 4.640 -0.000 0.000 0.234 173 D C -0.864 175.533 176.300 0.162 0.000 1.132 173 D CA 1.129 55.201 54.000 0.120 0.000 0.860 173 D CB 0.163 41.068 40.800 0.175 0.000 1.159 173 D HN 0.173 nan 8.370 nan 0.000 0.490 174 F N 4.543 124.390 119.950 -0.171 0.000 2.451 174 F HA 0.261 4.788 4.527 -0.000 0.000 0.367 174 F C -1.367 174.301 175.800 -0.220 0.000 1.100 174 F CA -1.087 56.836 58.000 -0.127 0.000 1.171 174 F CB -0.122 38.797 39.000 -0.135 0.000 1.405 174 F HN 0.155 nan 8.300 nan 0.000 0.482 175 Y N 5.385 125.530 120.300 -0.257 0.000 2.359 175 Y HA 0.524 5.074 4.550 -0.000 0.000 0.330 175 Y C 0.375 175.972 175.900 -0.505 0.000 1.143 175 Y CA 0.153 58.060 58.100 -0.322 0.000 1.318 175 Y CB 0.993 39.360 38.460 -0.154 0.000 1.234 175 Y HN 0.449 nan 8.280 nan 0.000 0.522 176 M N 1.668 121.094 119.600 -0.290 0.000 2.575 176 M HA 0.392 4.872 4.480 -0.000 0.000 0.284 176 M C -0.592 175.629 176.300 -0.132 0.000 1.253 176 M CA -0.870 54.251 55.300 -0.299 0.000 0.861 176 M CB 2.541 34.876 32.600 -0.442 0.000 1.733 176 M HN 0.637 nan 8.290 nan 0.000 0.462 177 S N 0.505 116.146 115.700 -0.098 0.000 2.693 177 S HA 0.684 5.154 4.470 -0.000 0.000 0.276 177 S C 0.955 175.522 174.600 -0.055 0.000 1.192 177 S CA -0.201 57.966 58.200 -0.054 0.000 0.994 177 S CB 1.460 64.634 63.200 -0.044 0.000 1.012 177 S HN 0.805 nan 8.310 nan 0.000 0.550 178 A N 1.428 124.224 122.820 -0.039 0.000 1.884 178 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 178 A C 2.129 179.701 177.584 -0.020 0.000 1.197 178 A CA 2.136 54.157 52.037 -0.026 0.000 0.637 178 A CB -1.152 17.834 19.000 -0.024 0.000 0.827 178 A HN 0.942 nan 8.150 nan 0.000 0.450 179 K N -0.389 119.995 120.400 -0.027 0.000 2.147 179 K HA -0.186 4.134 4.320 -0.000 0.000 0.205 179 K C 1.876 178.478 176.600 0.002 0.000 1.049 179 K CA 1.681 57.961 56.287 -0.012 0.000 0.936 179 K CB -0.143 32.346 32.500 -0.020 0.000 0.722 179 K HN 0.697 nan 8.250 nan 0.000 0.446 180 E N -0.309 119.883 120.200 -0.014 0.000 2.112 180 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 180 E C 1.920 178.533 176.600 0.022 0.000 0.979 180 E CA 0.737 57.135 56.400 -0.004 0.000 0.814 180 E CB -0.017 29.647 29.700 -0.060 0.000 0.762 180 E HN 0.364 nan 8.360 nan 0.000 0.460 181 A N 1.986 124.798 122.820 -0.013 0.000 1.972 181 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 181 A C 2.073 179.704 177.584 0.078 0.000 1.169 181 A CA 1.543 53.590 52.037 0.016 0.000 0.635 181 A CB -0.327 18.658 19.000 -0.025 0.000 0.810 181 A HN 0.071 nan 8.150 nan 0.000 0.446 182 K N 0.007 120.436 120.400 0.049 0.000 1.991 182 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 182 K C 1.779 178.417 176.600 0.062 0.000 1.045 182 K CA 1.488 57.801 56.287 0.043 0.000 0.937 182 K CB -0.275 32.242 32.500 0.029 0.000 0.720 182 K HN 0.544 nan 8.250 nan 0.000 0.438 183 E N -0.634 119.609 120.200 0.071 0.000 2.273 183 E HA -0.239 4.110 4.350 -0.000 0.000 0.198 183 E C 1.681 178.351 176.600 0.116 0.000 1.002 183 E CA 1.250 57.696 56.400 0.077 0.000 0.828 183 E CB -0.159 29.588 29.700 0.078 0.000 0.747 183 E HN 0.409 nan 8.360 nan 0.000 0.491 184 Y N -0.239 120.074 120.300 0.021 0.000 2.448 184 Y HA 0.096 4.646 4.550 -0.000 0.000 0.289 184 Y C 1.591 177.504 175.900 0.022 0.000 1.114 184 Y CA 1.219 59.344 58.100 0.043 0.000 1.235 184 Y CB 0.824 39.329 38.460 0.074 0.000 1.045 184 Y HN 0.066 nan 8.280 nan 0.000 0.554 185 G N -0.588 108.260 108.800 0.080 0.000 2.168 185 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.197 185 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.197 185 G C 0.874 175.788 174.900 0.024 0.000 0.997 185 G CA 0.299 45.398 45.100 -0.002 0.000 0.658 185 G HN 0.363 nan 8.290 nan 0.000 0.513 186 L N 0.329 121.607 121.223 0.093 0.000 2.179 186 L HA 0.360 4.700 4.340 -0.000 0.000 0.208 186 L C 1.734 178.585 176.870 -0.031 0.000 1.096 186 L CA 1.500 56.364 54.840 0.040 0.000 0.779 186 L CB -0.210 41.888 42.059 0.066 0.000 0.922 186 L HN 0.618 nan 8.230 nan 0.000 0.443 187 I N -5.848 114.706 120.570 -0.026 0.000 3.239 187 I HA 0.355 4.525 4.170 -0.000 0.000 0.314 187 I C -0.237 175.841 176.117 -0.066 0.000 1.126 187 I CA -0.825 60.434 61.300 -0.068 0.000 0.973 187 I CB 1.786 39.761 38.000 -0.042 0.000 1.252 187 I HN -0.209 nan 8.210 nan 0.000 0.463 188 D N 0.500 120.833 120.400 -0.112 0.000 2.394 188 D HA 0.113 4.753 4.640 -0.000 0.000 0.226 188 D C 0.131 176.440 176.300 0.016 0.000 0.990 188 D CA 0.891 54.846 54.000 -0.075 0.000 0.902 188 D CB 0.918 41.630 40.800 -0.148 0.000 1.038 188 D HN 0.473 nan 8.370 nan 0.000 0.499 189 K N 0.822 121.279 120.400 0.094 0.000 2.523 189 K HA 0.365 4.685 4.320 -0.000 0.000 0.257 189 K C -1.724 175.006 176.600 0.217 0.000 0.932 189 K CA -0.506 55.898 56.287 0.195 0.000 0.812 189 K CB 2.909 35.599 32.500 0.318 0.000 1.326 189 K HN -0.313 nan 8.250 nan 0.000 0.433 190 V N 5.181 125.164 119.914 0.114 0.000 2.333 190 V HA 0.254 4.374 4.120 -0.000 0.000 0.274 190 V C 0.263 176.380 176.094 0.038 0.000 1.028 190 V CA -0.718 61.625 62.300 0.070 0.000 0.851 190 V CB 0.961 32.796 31.823 0.020 0.000 1.000 190 V HN 0.666 nan 8.190 nan 0.000 0.456 191 L N 6.993 128.229 121.223 0.021 0.000 2.400 191 L HA 0.192 4.532 4.340 -0.000 0.000 0.262 191 L C 0.948 177.807 176.870 -0.019 0.000 1.309 191 L CA 0.232 55.047 54.840 -0.042 0.000 1.186 191 L CB -0.499 41.499 42.059 -0.101 0.000 1.375 191 L HN 0.796 nan 8.230 nan 0.000 0.433 192 Q N 0.000 119.790 119.800 -0.017 0.000 2.315 192 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 192 Q CA 0.000 55.794 55.803 -0.016 0.000 1.022 192 Q CB 0.000 28.720 28.738 -0.031 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481