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_B 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 0.000 176.307 176.300 0.011 0.000 2.045 20 D CA 0.000 54.020 54.000 0.034 0.000 0.868 20 D CB 0.000 40.843 40.800 0.071 0.000 0.688 21 I N 3.883 124.422 120.570 -0.052 0.000 2.194 21 I HA -0.251 3.919 4.170 0.000 0.000 0.246 21 I C 1.493 177.516 176.117 -0.156 0.000 1.093 21 I CA 1.793 63.000 61.300 -0.154 0.000 1.355 21 I CB -0.278 37.545 38.000 -0.295 0.000 1.046 21 I HN 0.488 nan 8.210 nan 0.000 0.413 22 Y N -0.082 120.214 120.300 -0.008 0.000 2.242 22 Y HA -0.144 4.406 4.550 0.000 0.000 0.291 22 Y C 2.763 178.665 175.900 0.004 0.000 1.137 22 Y CA 1.495 59.593 58.100 -0.003 0.000 1.181 22 Y CB -0.925 37.534 38.460 -0.003 0.000 0.989 22 Y HN 0.108 nan 8.280 nan 0.000 0.527 23 S N -0.418 115.372 115.700 0.149 0.000 2.383 23 S HA -0.147 4.323 4.470 0.000 0.000 0.227 23 S C 2.117 176.759 174.600 0.070 0.000 1.026 23 S CA 0.804 59.054 58.200 0.084 0.000 0.981 23 S CB -0.145 63.083 63.200 0.047 0.000 0.818 23 S HN 0.291 nan 8.310 nan 0.000 0.472 24 R N 1.097 121.625 120.500 0.046 0.000 2.090 24 R HA 0.124 4.464 4.340 0.000 0.000 0.228 24 R C 2.089 178.414 176.300 0.042 0.000 1.110 24 R CA 0.833 56.953 56.100 0.034 0.000 0.973 24 R CB -0.732 29.571 30.300 0.005 0.000 0.869 24 R HN 0.415 nan 8.270 nan 0.000 0.440 25 L N 0.436 121.680 121.223 0.036 0.000 2.141 25 L HA -0.169 4.171 4.340 0.000 0.000 0.209 25 L C 2.341 179.263 176.870 0.088 0.000 1.094 25 L CA 0.482 55.346 54.840 0.039 0.000 0.763 25 L CB -0.363 41.704 42.059 0.014 0.000 0.908 25 L HN 0.136 nan 8.230 nan 0.000 0.437 26 L N 0.024 121.317 121.223 0.118 0.000 2.201 26 L HA -0.163 4.177 4.340 0.000 0.000 0.212 26 L C 2.345 179.317 176.870 0.171 0.000 1.105 26 L CA 1.661 56.595 54.840 0.156 0.000 0.775 26 L CB -0.414 41.742 42.059 0.162 0.000 0.913 26 L HN 0.084 nan 8.230 nan 0.000 0.440 27 K N -0.825 119.659 120.400 0.139 0.000 2.288 27 K HA -0.065 4.255 4.320 0.000 0.000 0.201 27 K C 0.707 177.360 176.600 0.088 0.000 1.048 27 K CA 1.055 57.418 56.287 0.127 0.000 0.956 27 K CB -0.040 32.519 32.500 0.098 0.000 0.746 27 K HN 0.346 nan 8.250 nan 0.000 0.461 28 D N 0.857 121.304 120.400 0.078 0.000 2.358 28 D HA 0.065 4.705 4.640 0.000 0.000 0.224 28 D C -0.470 175.879 176.300 0.081 0.000 1.123 28 D CA 0.083 54.122 54.000 0.064 0.000 0.833 28 D CB 0.360 41.191 40.800 0.050 0.000 0.946 28 D HN 0.092 nan 8.370 nan 0.000 0.505 29 R N 0.170 120.728 120.500 0.096 0.000 3.423 29 R HA -0.156 4.184 4.340 0.000 0.000 0.271 29 R C -0.378 176.007 176.300 0.141 0.000 1.093 29 R CA 0.478 56.641 56.100 0.106 0.000 0.730 29 R CB -2.337 28.007 30.300 0.073 0.000 1.190 29 R HN 0.286 nan 8.270 nan 0.000 0.437 30 I N 1.001 121.665 120.570 0.156 0.000 2.410 30 I HA 0.326 4.496 4.170 0.000 0.000 0.286 30 I C 0.498 176.732 176.117 0.195 0.000 1.009 30 I CA -1.175 60.249 61.300 0.206 0.000 1.111 30 I CB 1.951 40.044 38.000 0.155 0.000 1.262 30 I HN -0.028 nan 8.210 nan 0.000 0.443 31 V N 6.061 126.109 119.914 0.223 0.000 2.581 31 V HA 0.651 4.771 4.120 0.000 0.000 0.303 31 V C -0.760 175.463 176.094 0.215 0.000 1.041 31 V CA -0.594 61.818 62.300 0.186 0.000 0.907 31 V CB 1.925 33.839 31.823 0.152 0.000 0.994 31 V HN 0.560 nan 8.190 nan 0.000 0.442 32 L N 5.529 126.855 121.223 0.172 0.000 2.313 32 L HA 0.536 4.876 4.340 0.000 0.000 0.283 32 L C -0.558 176.378 176.870 0.110 0.000 1.013 32 L CA -0.587 54.357 54.840 0.172 0.000 0.816 32 L CB 1.775 43.948 42.059 0.191 0.000 1.236 32 L HN 0.557 nan 8.230 nan 0.000 0.419 33 L N 3.610 124.906 121.223 0.122 0.000 2.337 33 L HA 0.489 4.829 4.340 0.000 0.000 0.269 33 L C -0.743 176.173 176.870 0.077 0.000 1.018 33 L CA 0.388 55.277 54.840 0.082 0.000 0.876 33 L CB 1.303 43.415 42.059 0.087 0.000 1.236 33 L HN 0.632 nan 8.230 nan 0.000 0.436 34 S N 2.957 118.688 115.700 0.051 0.000 2.513 34 S HA 0.922 5.392 4.470 0.000 0.000 0.299 34 S C 0.079 174.697 174.600 0.031 0.000 1.087 34 S CA 0.487 58.717 58.200 0.050 0.000 1.012 34 S CB 1.581 64.815 63.200 0.057 0.000 1.044 34 S HN 1.270 nan 8.310 nan 0.000 0.485 35 G N 3.136 111.957 108.800 0.035 0.000 2.725 35 G HA2 -0.151 3.809 3.960 0.000 0.000 0.220 35 G HA3 -0.151 3.809 3.960 0.000 0.000 0.220 35 G C -0.439 174.476 174.900 0.025 0.000 1.357 35 G CA -0.050 45.065 45.100 0.026 0.000 0.866 35 G HN 1.101 nan 8.290 nan 0.000 0.548 36 E N -0.608 119.605 120.200 0.021 0.000 2.415 36 E HA 0.375 4.725 4.350 0.000 0.000 0.262 36 E C 0.085 176.695 176.600 0.018 0.000 1.038 36 E CA -0.323 56.089 56.400 0.020 0.000 0.921 36 E CB 0.599 30.309 29.700 0.018 0.000 0.950 36 E HN 0.560 nan 8.360 nan 0.000 0.438 37 I N 3.735 124.317 120.570 0.020 0.000 2.331 37 I HA 0.267 4.437 4.170 0.000 0.000 0.292 37 I C 0.255 176.379 176.117 0.012 0.000 0.998 37 I CA -0.377 60.935 61.300 0.020 0.000 1.267 37 I CB 0.543 38.558 38.000 0.026 0.000 1.386 37 I HN 0.714 nan 8.210 nan 0.000 0.476 38 N N 2.877 121.583 118.700 0.010 0.000 3.277 38 N HA 0.209 4.949 4.740 0.000 0.000 0.278 38 N C -0.496 175.017 175.510 0.005 0.000 1.544 38 N CA -0.754 52.299 53.050 0.005 0.000 0.869 38 N CB 1.023 39.511 38.487 0.003 0.000 1.584 38 N HN 0.231 nan 8.380 nan 0.000 0.564 39 D N 0.385 120.786 120.400 0.002 0.000 2.221 39 D HA -0.122 4.518 4.640 0.000 0.000 0.204 39 D C 1.603 177.904 176.300 0.002 0.000 0.982 39 D CA 1.285 55.286 54.000 0.002 0.000 0.857 39 D CB -0.113 40.686 40.800 -0.001 0.000 0.934 39 D HN 0.463 nan 8.370 nan 0.000 0.475 40 S N -0.611 115.089 115.700 -0.001 0.000 2.348 40 S HA -0.072 4.398 4.470 0.000 0.000 0.219 40 S C 2.103 176.701 174.600 -0.005 0.000 1.033 40 S CA 0.639 58.836 58.200 -0.005 0.000 0.974 40 S CB -0.189 63.006 63.200 -0.008 0.000 0.868 40 S HN 0.021 nan 8.310 nan 0.000 0.459 41 V N 2.405 122.317 119.914 -0.003 0.000 2.343 41 V HA -0.119 4.001 4.120 0.000 0.000 0.247 41 V C 2.864 178.964 176.094 0.010 0.000 1.051 41 V CA 1.809 64.108 62.300 -0.001 0.000 1.036 41 V CB -1.330 30.495 31.823 0.004 0.000 0.654 41 V HN 0.597 nan 8.190 nan 0.000 0.451 42 A N 0.884 123.715 122.820 0.017 0.000 1.877 42 A HA -0.211 4.109 4.320 0.000 0.000 0.216 42 A C 2.543 180.143 177.584 0.027 0.000 1.186 42 A CA 2.302 54.356 52.037 0.029 0.000 0.620 42 A CB -0.848 18.169 19.000 0.029 0.000 0.822 42 A HN 0.687 nan 8.150 nan 0.000 0.443 43 S N -0.573 115.137 115.700 0.017 0.000 2.399 43 S HA -0.155 4.315 4.470 0.000 0.000 0.231 43 S C 2.078 176.689 174.600 0.018 0.000 1.022 43 S CA 1.662 59.871 58.200 0.016 0.000 0.983 43 S CB -0.685 62.520 63.200 0.008 0.000 0.803 43 S HN 0.561 nan 8.310 nan 0.000 0.480 44 S N 1.158 116.864 115.700 0.010 0.000 2.371 44 S HA 0.045 4.515 4.470 0.000 0.000 0.224 44 S C 1.814 176.427 174.600 0.022 0.000 1.029 44 S CA 0.853 59.055 58.200 0.003 0.000 0.978 44 S CB -0.459 62.731 63.200 -0.017 0.000 0.833 44 S HN 0.460 nan 8.310 nan 0.000 0.466 45 I N 1.653 122.243 120.570 0.033 0.000 2.394 45 I HA -0.047 4.124 4.170 0.000 0.000 0.251 45 I C 2.367 178.527 176.117 0.072 0.000 1.136 45 I CA 0.796 62.130 61.300 0.056 0.000 1.425 45 I CB -1.442 36.595 38.000 0.062 0.000 1.079 45 I HN 0.208 nan 8.210 nan 0.000 0.425 46 V N 1.320 121.273 119.914 0.065 0.000 2.307 46 V HA -0.209 3.911 4.120 0.000 0.000 0.245 46 V C 2.823 178.970 176.094 0.089 0.000 1.045 46 V CA 1.724 64.070 62.300 0.076 0.000 1.024 46 V CB -0.946 30.912 31.823 0.059 0.000 0.651 46 V HN 0.432 nan 8.190 nan 0.000 0.449 47 A N -0.864 122.000 122.820 0.074 0.000 1.908 47 A HA -0.307 4.013 4.320 0.000 0.000 0.218 47 A C 2.148 179.809 177.584 0.127 0.000 1.181 47 A CA 2.078 54.164 52.037 0.082 0.000 0.627 47 A CB -0.482 18.541 19.000 0.039 0.000 0.818 47 A HN 0.647 nan 8.150 nan 0.000 0.445 48 Q N -0.610 119.258 119.800 0.113 0.000 2.079 48 Q HA -0.054 4.286 4.340 0.000 0.000 0.200 48 Q C 2.096 178.225 176.000 0.215 0.000 0.974 48 Q CA 1.333 57.237 55.803 0.169 0.000 0.840 48 Q CB -0.282 28.528 28.738 0.120 0.000 0.898 48 Q HN 0.683 nan 8.270 nan 0.000 0.430 49 L N 0.244 121.558 121.223 0.151 0.000 2.056 49 L HA -0.187 4.153 4.340 0.000 0.000 0.207 49 L C 2.293 179.234 176.870 0.118 0.000 1.078 49 L CA 0.883 55.798 54.840 0.125 0.000 0.749 49 L CB -0.378 41.745 42.059 0.106 0.000 0.901 49 L HN 0.255 nan 8.230 nan 0.000 0.433 50 L N -1.252 120.053 121.223 0.137 0.000 2.017 50 L HA -0.258 4.082 4.340 0.000 0.000 0.208 50 L C 2.608 179.553 176.870 0.126 0.000 1.073 50 L CA 1.327 56.241 54.840 0.123 0.000 0.745 50 L CB -0.680 41.462 42.059 0.137 0.000 0.894 50 L HN 0.186 nan 8.230 nan 0.000 0.432 51 F N 1.183 121.154 119.950 0.035 0.000 2.043 51 F HA -0.277 4.250 4.527 0.000 0.000 0.297 51 F C 2.295 178.111 175.800 0.026 0.000 1.121 51 F CA 1.700 59.718 58.000 0.029 0.000 1.199 51 F CB -0.512 38.506 39.000 0.031 0.000 0.968 51 F HN -0.135 nan 8.300 nan 0.000 0.478 52 L N 0.153 121.307 121.223 -0.115 0.000 2.129 52 L HA -0.247 4.093 4.340 0.000 0.000 0.212 52 L C 2.534 179.290 176.870 -0.190 0.000 1.087 52 L CA 1.990 56.698 54.840 -0.220 0.000 0.757 52 L CB -0.945 41.115 42.059 0.001 0.000 0.896 52 L HN 0.401 nan 8.230 nan 0.000 0.434 53 E N 0.517 120.652 120.200 -0.110 0.000 2.107 53 E HA -0.196 4.154 4.350 0.000 0.000 0.191 53 E C 2.249 178.772 176.600 -0.127 0.000 0.982 53 E CA 1.009 57.352 56.400 -0.094 0.000 0.809 53 E CB 0.072 29.735 29.700 -0.061 0.000 0.756 53 E HN 0.437 nan 8.360 nan 0.000 0.459 54 A N 0.987 123.717 122.820 -0.150 0.000 1.933 54 A HA -0.217 4.103 4.320 0.000 0.000 0.218 54 A C 2.000 179.465 177.584 -0.198 0.000 1.175 54 A CA 1.744 53.695 52.037 -0.143 0.000 0.628 54 A CB -0.519 18.418 19.000 -0.106 0.000 0.814 54 A HN 0.280 nan 8.150 nan 0.000 0.444 55 E N -0.460 119.536 120.200 -0.340 0.000 2.077 55 E HA -0.110 4.240 4.350 0.000 0.000 0.193 55 E C -0.104 176.393 176.600 -0.172 0.000 0.989 55 E CA 1.392 57.603 56.400 -0.314 0.000 0.800 55 E CB 0.186 29.602 29.700 -0.474 0.000 0.746 55 E HN 0.484 nan 8.360 nan 0.000 0.452 56 D N -2.170 118.142 120.400 -0.147 0.000 2.296 56 D HA 0.027 4.667 4.640 0.000 0.000 0.224 56 D C -2.488 173.766 176.300 -0.078 0.000 1.324 56 D CA -0.995 52.951 54.000 -0.091 0.000 0.940 56 D CB 1.205 41.963 40.800 -0.070 0.000 1.492 56 D HN -0.072 nan 8.370 nan 0.000 0.531 57 P HA 0.057 nan 4.420 nan 0.000 0.247 57 P C 0.463 177.733 177.300 -0.049 0.000 1.225 57 P CA 0.525 63.586 63.100 -0.065 0.000 0.768 57 P CB 0.579 32.236 31.700 -0.072 0.000 1.020 58 E N -0.445 119.731 120.200 -0.041 0.000 2.364 58 E HA 0.095 4.445 4.350 0.000 0.000 0.203 58 E C 0.378 176.966 176.600 -0.019 0.000 0.888 58 E CA -0.076 56.307 56.400 -0.029 0.000 0.989 58 E CB 0.287 29.971 29.700 -0.026 0.000 0.985 58 E HN 0.293 nan 8.360 nan 0.000 0.499 59 K N 1.873 122.262 120.400 -0.018 0.000 2.202 59 K HA 0.128 4.448 4.320 0.000 0.000 0.264 59 K C -0.524 176.078 176.600 0.003 0.000 1.010 59 K CA -0.373 55.911 56.287 -0.005 0.000 0.940 59 K CB 0.554 33.051 32.500 -0.005 0.000 0.983 59 K HN -0.097 nan 8.250 nan 0.000 0.475 60 D N 1.359 121.770 120.400 0.018 0.000 2.362 60 D HA 0.216 4.856 4.640 0.000 0.000 0.242 60 D C -0.037 176.288 176.300 0.041 0.000 1.132 60 D CA 0.045 54.062 54.000 0.028 0.000 0.907 60 D CB 0.641 41.466 40.800 0.041 0.000 1.195 60 D HN 0.254 nan 8.370 nan 0.000 0.429 61 I N 0.235 120.833 120.570 0.045 0.000 2.474 61 I HA 0.398 4.568 4.170 0.000 0.000 0.294 61 I C 0.686 176.848 176.117 0.075 0.000 1.005 61 I CA -0.827 60.512 61.300 0.065 0.000 1.113 61 I CB 2.140 40.176 38.000 0.061 0.000 1.289 61 I HN 0.253 nan 8.210 nan 0.000 0.436 62 G N 6.244 115.114 108.800 0.116 0.000 2.547 62 G HA2 0.496 4.456 3.960 0.000 0.000 0.327 62 G HA3 0.496 4.456 3.960 0.000 0.000 0.327 62 G C -1.054 173.927 174.900 0.136 0.000 1.118 62 G CA -0.322 44.839 45.100 0.102 0.000 1.022 62 G HN 0.381 nan 8.290 nan 0.000 0.464 63 L N 3.827 125.068 121.223 0.030 0.000 2.270 63 L HA 0.516 4.856 4.340 0.000 0.000 0.286 63 L C -1.030 175.848 176.870 0.012 0.000 1.059 63 L CA -1.387 53.503 54.840 0.083 0.000 0.839 63 L CB -0.289 41.808 42.059 0.062 0.000 1.221 63 L HN 0.437 nan 8.230 nan 0.000 0.431 64 Y N 5.483 125.833 120.300 0.085 0.000 2.335 64 Y HA 0.469 5.019 4.550 0.000 0.000 0.331 64 Y C 0.261 176.205 175.900 0.073 0.000 1.094 64 Y CA -0.066 58.083 58.100 0.082 0.000 1.253 64 Y CB 0.796 39.306 38.460 0.083 0.000 1.203 64 Y HN 0.420 nan 8.280 nan 0.000 0.508 65 I N 3.580 124.246 120.570 0.159 0.000 2.436 65 I HA 0.285 4.455 4.170 0.000 0.000 0.289 65 I C -0.568 175.614 176.117 0.109 0.000 1.010 65 I CA -0.729 60.640 61.300 0.116 0.000 1.098 65 I CB 1.667 39.708 38.000 0.069 0.000 1.266 65 I HN 0.537 nan 8.210 nan 0.000 0.434 66 N N 4.191 122.949 118.700 0.098 0.000 2.707 66 N HA 0.274 5.014 4.740 0.000 0.000 0.249 66 N C -1.645 173.903 175.510 0.063 0.000 1.299 66 N CA -0.123 52.976 53.050 0.081 0.000 0.769 66 N CB 1.287 39.827 38.487 0.089 0.000 1.236 66 N HN 0.563 nan 8.380 nan 0.000 0.524 67 S N 1.987 117.717 115.700 0.051 0.000 2.549 67 S HA 0.654 5.125 4.470 0.000 0.000 0.280 67 S C -2.289 172.327 174.600 0.027 0.000 1.109 67 S CA -1.414 56.810 58.200 0.040 0.000 0.905 67 S CB 1.686 64.910 63.200 0.041 0.000 1.081 67 S HN 0.343 nan 8.310 nan 0.000 0.477 68 P HA 0.314 nan 4.420 nan 0.000 0.251 68 P C 0.723 178.021 177.300 -0.002 0.000 1.223 68 P CA 0.629 63.739 63.100 0.017 0.000 0.796 68 P CB 0.105 31.825 31.700 0.032 0.000 1.068 69 G N -1.368 107.436 108.800 0.007 0.000 2.331 69 G HA2 0.357 4.317 3.960 0.000 0.000 0.479 69 G HA3 0.357 4.317 3.960 0.000 0.000 0.479 69 G C -0.594 174.318 174.900 0.021 0.000 1.262 69 G CA -0.416 44.688 45.100 0.007 0.000 1.029 69 G HN 0.522 nan 8.290 nan 0.000 0.487 70 G N -2.608 106.205 108.800 0.022 0.000 2.323 70 G HA2 0.582 4.542 3.960 0.000 0.000 0.291 70 G HA3 0.582 4.542 3.960 0.000 0.000 0.291 70 G C -0.665 174.235 174.900 0.001 0.000 1.278 70 G CA 0.429 45.538 45.100 0.015 0.000 0.860 70 G HN 1.757 nan 8.290 nan 0.000 0.504 71 V N 1.573 121.484 119.914 -0.005 0.000 2.557 71 V HA 0.063 4.183 4.120 0.000 0.000 0.301 71 V C 1.909 177.980 176.094 -0.038 0.000 1.026 71 V CA 0.535 62.825 62.300 -0.018 0.000 1.137 71 V CB 0.582 32.398 31.823 -0.012 0.000 0.917 71 V HN 0.589 nan 8.190 nan 0.000 0.484 72 I N 3.913 124.447 120.570 -0.060 0.000 2.179 72 I HA -0.217 3.953 4.170 0.000 0.000 0.242 72 I C 2.598 178.661 176.117 -0.091 0.000 1.088 72 I CA 1.920 63.155 61.300 -0.108 0.000 1.357 72 I CB -0.502 37.424 38.000 -0.123 0.000 1.051 72 I HN 0.935 nan 8.210 nan 0.000 0.409 73 T N -1.997 112.525 114.554 -0.055 0.000 2.788 73 T HA -0.142 4.208 4.350 0.000 0.000 0.268 73 T C 1.988 176.680 174.700 -0.013 0.000 1.044 73 T CA 1.607 63.687 62.100 -0.032 0.000 1.139 73 T CB -0.553 68.301 68.868 -0.023 0.000 0.867 73 T HN 0.207 nan 8.240 nan 0.000 0.454 74 S N 1.709 117.402 115.700 -0.012 0.000 2.353 74 S HA 0.026 4.496 4.470 0.000 0.000 0.222 74 S C 2.496 177.112 174.600 0.026 0.000 1.035 74 S CA 1.223 59.427 58.200 0.006 0.000 1.025 74 S CB -1.241 61.961 63.200 0.004 0.000 0.902 74 S HN 0.769 nan 8.310 nan 0.000 0.440 75 G N 1.311 110.119 108.800 0.012 0.000 2.462 75 G HA2 -0.138 3.822 3.960 0.000 0.000 0.220 75 G HA3 -0.138 3.822 3.960 0.000 0.000 0.220 75 G C 1.301 176.275 174.900 0.123 0.000 1.121 75 G CA 0.542 45.673 45.100 0.052 0.000 0.758 75 G HN 0.424 nan 8.290 nan 0.000 0.559 76 L N 1.354 122.622 121.223 0.075 0.000 2.156 76 L HA -0.071 4.269 4.340 0.000 0.000 0.208 76 L C 3.300 180.267 176.870 0.161 0.000 1.095 76 L CA 1.291 56.236 54.840 0.174 0.000 0.770 76 L CB -0.330 41.781 42.059 0.086 0.000 0.914 76 L HN 0.443 nan 8.230 nan 0.000 0.439 77 S N 0.209 115.959 115.700 0.083 0.000 2.368 77 S HA -0.164 4.306 4.470 0.000 0.000 0.225 77 S C 1.896 176.538 174.600 0.071 0.000 1.030 77 S CA 0.913 59.140 58.200 0.044 0.000 0.999 77 S CB -0.604 62.609 63.200 0.022 0.000 0.844 77 S HN 0.357 nan 8.310 nan 0.000 0.459 78 I N 0.234 120.872 120.570 0.114 0.000 2.179 78 I HA -0.131 4.039 4.170 0.000 0.000 0.242 78 I C 2.610 178.838 176.117 0.185 0.000 1.088 78 I CA 1.771 63.151 61.300 0.133 0.000 1.357 78 I CB -0.601 37.484 38.000 0.141 0.000 1.051 78 I HN 0.277 nan 8.210 nan 0.000 0.409 79 Y N 2.331 122.701 120.300 0.117 0.000 2.097 79 Y HA -0.328 4.222 4.550 0.000 0.000 0.282 79 Y C 2.185 178.140 175.900 0.093 0.000 1.152 79 Y CA 1.788 59.967 58.100 0.130 0.000 1.136 79 Y CB -0.679 37.931 38.460 0.250 0.000 0.975 79 Y HN 0.203 nan 8.280 nan 0.000 0.498 80 D N -0.959 119.326 120.400 -0.190 0.000 2.178 80 D HA -0.131 4.509 4.640 0.000 0.000 0.201 80 D C 2.100 178.326 176.300 -0.123 0.000 0.980 80 D CA 1.780 55.600 54.000 -0.300 0.000 0.842 80 D CB -0.393 40.291 40.800 -0.193 0.000 0.948 80 D HN 0.393 nan 8.370 nan 0.000 0.472 81 T N 0.347 114.888 114.554 -0.021 0.000 2.915 81 T HA -0.040 4.310 4.350 0.000 0.000 0.269 81 T C 2.039 176.802 174.700 0.105 0.000 1.071 81 T CA 0.643 62.797 62.100 0.089 0.000 1.132 81 T CB -0.020 68.900 68.868 0.088 0.000 0.878 81 T HN 0.148 nan 8.240 nan 0.000 0.479 82 M N 1.082 120.710 119.600 0.047 0.000 2.132 82 M HA -0.038 4.442 4.480 0.000 0.000 0.263 82 M C 2.066 178.373 176.300 0.012 0.000 1.065 82 M CA 1.171 56.499 55.300 0.048 0.000 1.122 82 M CB -0.203 32.450 32.600 0.089 0.000 1.365 82 M HN 0.125 nan 8.290 nan 0.000 0.411 83 N N -0.252 118.410 118.700 -0.062 0.000 2.333 83 N HA -0.066 4.674 4.740 0.000 0.000 0.178 83 N C 1.558 177.094 175.510 0.044 0.000 1.018 83 N CA 0.935 53.953 53.050 -0.053 0.000 0.882 83 N CB -0.334 38.053 38.487 -0.167 0.000 0.984 83 N HN 0.195 nan 8.380 nan 0.000 0.434 84 F N 3.044 122.931 119.950 -0.106 0.000 2.095 84 F HA -0.040 4.487 4.527 0.000 0.000 0.298 84 F C 1.188 176.962 175.800 -0.044 0.000 1.104 84 F CA 0.559 58.518 58.000 -0.068 0.000 1.232 84 F CB -0.494 38.471 39.000 -0.059 0.000 0.987 84 F HN -0.114 nan 8.300 nan 0.000 0.475 85 I N -0.926 119.635 120.570 -0.014 0.000 2.779 85 I HA 0.151 4.321 4.170 0.000 0.000 0.285 85 I C 1.379 177.435 176.117 -0.102 0.000 1.134 85 I CA -0.614 60.615 61.300 -0.118 0.000 1.398 85 I CB 0.789 38.773 38.000 -0.026 0.000 1.404 85 I HN 0.038 nan 8.210 nan 0.000 0.587 86 R N 2.202 122.630 120.500 -0.119 0.000 2.066 86 R HA 0.071 4.411 4.340 0.000 0.000 0.232 86 R C -1.490 174.778 176.300 -0.053 0.000 1.131 86 R CA 0.630 56.677 56.100 -0.088 0.000 0.955 86 R CB -1.893 28.351 30.300 -0.092 0.000 0.851 86 R HN 0.560 nan 8.270 nan 0.000 0.432 87 P HA -0.008 nan 4.420 nan 0.000 0.267 87 P C -1.058 176.235 177.300 -0.012 0.000 1.200 87 P CA 0.342 63.428 63.100 -0.024 0.000 0.772 87 P CB 0.442 32.131 31.700 -0.018 0.000 0.855 88 D N 0.982 121.378 120.400 -0.007 0.000 2.348 88 D HA 0.166 4.806 4.640 0.000 0.000 0.253 88 D C -0.458 175.845 176.300 0.004 0.000 1.161 88 D CA 0.178 54.175 54.000 -0.005 0.000 0.876 88 D CB 0.325 41.121 40.800 -0.006 0.000 1.160 88 D HN -0.070 nan 8.370 nan 0.000 0.459 89 V N 2.832 122.749 119.914 0.005 0.000 2.334 89 V HA 0.196 4.316 4.120 0.000 0.000 0.267 89 V C 0.455 176.542 176.094 -0.013 0.000 1.040 89 V CA -0.554 61.754 62.300 0.013 0.000 0.866 89 V CB 1.142 32.984 31.823 0.031 0.000 1.019 89 V HN 0.500 nan 8.190 nan 0.000 0.468 90 S N 4.519 120.211 115.700 -0.013 0.000 2.565 90 S HA 0.547 5.017 4.470 0.000 0.000 0.274 90 S C 0.238 174.793 174.600 -0.075 0.000 1.309 90 S CA -0.373 57.795 58.200 -0.053 0.000 1.043 90 S CB 0.828 64.045 63.200 0.028 0.000 0.939 90 S HN 0.930 nan 8.310 nan 0.000 0.504 91 T N 2.466 116.943 114.554 -0.128 0.000 2.807 91 T HA 0.710 5.060 4.350 0.000 0.000 0.279 91 T C -0.735 173.892 174.700 -0.121 0.000 0.993 91 T CA -0.731 61.298 62.100 -0.118 0.000 0.970 91 T CB 0.728 69.542 68.868 -0.089 0.000 0.950 91 T HN 0.371 nan 8.240 nan 0.000 0.441 92 I N 2.368 122.828 120.570 -0.182 0.000 2.447 92 I HA 0.370 4.540 4.170 0.000 0.000 0.287 92 I C 0.042 176.137 176.117 -0.037 0.000 1.023 92 I CA -0.719 60.495 61.300 -0.144 0.000 1.083 92 I CB 1.606 39.297 38.000 -0.514 0.000 1.245 92 I HN 0.905 nan 8.210 nan 0.000 0.434 93 C N 8.814 128.134 119.300 0.034 0.000 2.303 93 C HA 0.772 5.232 4.460 0.000 0.000 0.341 93 C C 0.163 175.212 174.990 0.098 0.000 1.244 93 C CA -0.543 58.511 59.018 0.060 0.000 1.765 93 C CB -1.398 26.364 27.740 0.037 0.000 2.379 93 C HN 0.718 nan 8.230 nan 0.000 0.530 94 I N 5.143 125.789 120.570 0.127 0.000 2.498 94 I HA 0.794 4.964 4.170 0.000 0.000 0.290 94 I C 0.612 176.790 176.117 0.102 0.000 1.032 94 I CA 0.287 61.666 61.300 0.133 0.000 1.073 94 I CB 1.680 39.789 38.000 0.181 0.000 1.251 94 I HN 0.926 nan 8.210 nan 0.000 0.426 95 G N 5.089 113.942 108.800 0.088 0.000 5.356 95 G HA2 -0.284 3.676 3.960 0.000 0.000 0.309 95 G HA3 -0.284 3.676 3.960 0.000 0.000 0.309 95 G C -0.025 174.914 174.900 0.065 0.000 1.451 95 G CA 0.754 45.897 45.100 0.072 0.000 0.978 95 G HN 1.298 nan 8.290 nan 0.000 0.771 96 Q N -0.864 118.973 119.800 0.060 0.000 2.578 96 Q HA 0.670 5.010 4.340 0.000 0.000 0.284 96 Q C -1.288 174.735 176.000 0.038 0.000 0.960 96 Q CA -0.239 55.593 55.803 0.050 0.000 0.809 96 Q CB 1.449 30.221 28.738 0.056 0.000 1.462 96 Q HN 2.036 nan 8.270 nan 0.000 0.392 97 A N 1.100 123.930 122.820 0.016 0.000 2.605 97 A HA 0.813 5.133 4.320 0.000 0.000 0.293 97 A C -1.012 176.549 177.584 -0.039 0.000 1.216 97 A CA 0.027 52.064 52.037 0.001 0.000 0.742 97 A CB 0.904 19.904 19.000 -0.000 0.000 1.170 97 A HN 0.887 nan 8.150 nan 0.000 0.443 98 A N 1.934 124.722 122.820 -0.052 0.000 2.330 98 A HA 0.916 5.236 4.320 0.000 0.000 0.327 98 A C 0.944 178.422 177.584 -0.178 0.000 1.155 98 A CA 0.415 52.367 52.037 -0.142 0.000 0.803 98 A CB 0.539 19.465 19.000 -0.123 0.000 1.208 98 A HN 2.788 nan 8.150 nan 0.000 0.477 99 A N 1.606 124.246 122.820 -0.300 0.000 5.308 99 A HA -0.333 3.987 4.320 0.000 0.000 0.321 99 A C 1.619 179.177 177.584 -0.044 0.000 1.849 99 A CA 2.427 54.301 52.037 -0.272 0.000 0.713 99 A CB -1.765 16.997 19.000 -0.398 0.000 1.360 99 A HN 1.870 nan 8.150 nan 0.000 0.384 100 M N 0.635 120.227 119.600 -0.013 0.000 2.260 100 M HA -0.022 4.458 4.480 0.000 0.000 0.261 100 M C 1.888 178.245 176.300 0.095 0.000 1.066 100 M CA 2.696 58.009 55.300 0.021 0.000 1.082 100 M CB -1.091 31.492 32.600 -0.028 0.000 1.388 100 M HN 0.996 nan 8.290 nan 0.000 0.419 101 G N -1.370 107.456 108.800 0.043 0.000 2.394 101 G HA2 -0.031 3.929 3.960 0.000 0.000 0.215 101 G HA3 -0.031 3.929 3.960 0.000 0.000 0.215 101 G C 1.524 176.454 174.900 0.050 0.000 1.165 101 G CA 0.756 45.885 45.100 0.049 0.000 0.784 101 G HN 0.612 nan 8.290 nan 0.000 0.535 102 A N 0.462 123.297 122.820 0.025 0.000 1.929 102 A HA 0.134 4.454 4.320 0.000 0.000 0.216 102 A C 2.120 179.727 177.584 0.037 0.000 1.176 102 A CA 1.378 53.419 52.037 0.007 0.000 0.628 102 A CB -0.550 18.429 19.000 -0.036 0.000 0.816 102 A HN 0.401 nan 8.150 nan 0.000 0.444 103 F N 0.816 120.724 119.950 -0.069 0.000 2.091 103 F HA -0.221 4.306 4.527 0.000 0.000 0.299 103 F C 1.861 177.595 175.800 -0.110 0.000 1.103 103 F CA 2.001 59.948 58.000 -0.090 0.000 1.228 103 F CB -0.232 38.714 39.000 -0.090 0.000 0.984 103 F HN 0.152 nan 8.300 nan 0.000 0.477 104 L N -0.394 120.893 121.223 0.107 0.000 2.093 104 L HA -0.185 4.155 4.340 0.000 0.000 0.208 104 L C 2.417 179.248 176.870 -0.066 0.000 1.085 104 L CA 0.886 55.741 54.840 0.024 0.000 0.755 104 L CB -0.765 41.376 42.059 0.136 0.000 0.904 104 L HN 0.309 nan 8.230 nan 0.000 0.435 105 L N -0.028 121.164 121.223 -0.050 0.000 2.083 105 L HA -0.198 4.142 4.340 0.000 0.000 0.209 105 L C 2.671 179.470 176.870 -0.120 0.000 1.083 105 L CA 2.157 56.957 54.840 -0.066 0.000 0.752 105 L CB -0.463 41.571 42.059 -0.042 0.000 0.899 105 L HN 0.334 nan 8.230 nan 0.000 0.433 106 S N -2.918 112.680 115.700 -0.170 0.000 2.489 106 S HA -0.109 4.361 4.470 0.000 0.000 0.228 106 S C 1.772 176.221 174.600 -0.252 0.000 0.995 106 S CA 0.631 58.711 58.200 -0.201 0.000 0.934 106 S CB -1.323 61.752 63.200 -0.209 0.000 0.771 106 S HN 0.501 nan 8.310 nan 0.000 0.522 107 C N 2.513 121.627 119.300 -0.310 0.000 2.576 107 C HA 0.425 4.885 4.460 0.000 0.000 0.267 107 C C 1.735 176.701 174.990 -0.041 0.000 1.364 107 C CA -0.784 58.098 59.018 -0.227 0.000 1.723 107 C CB -1.955 25.599 27.740 -0.311 0.000 1.778 107 C HN 0.714 nan 8.230 nan 0.000 0.572 108 G N 0.403 109.151 108.800 -0.086 0.000 2.606 108 G HA2 0.455 4.415 3.960 0.000 0.000 0.252 108 G HA3 0.455 4.415 3.960 0.000 0.000 0.252 108 G C 0.154 175.006 174.900 -0.080 0.000 1.206 108 G CA 0.113 45.169 45.100 -0.075 0.000 0.861 108 G HN 0.606 nan 8.290 nan 0.000 0.561 109 A N 1.163 123.939 122.820 -0.074 0.000 2.540 109 A HA 0.300 4.620 4.320 0.000 0.000 0.239 109 A C 0.947 178.465 177.584 -0.109 0.000 1.061 109 A CA -0.033 51.963 52.037 -0.068 0.000 0.758 109 A CB 0.198 19.166 19.000 -0.054 0.000 0.991 109 A HN 0.493 nan 8.150 nan 0.000 0.502 110 K N 1.187 121.537 120.400 -0.082 0.000 2.491 110 K HA 0.167 4.487 4.320 0.000 0.000 0.279 110 K C 1.363 177.899 176.600 -0.107 0.000 1.026 110 K CA 1.557 57.789 56.287 -0.092 0.000 1.070 110 K CB 0.113 32.578 32.500 -0.058 0.000 0.887 110 K HN 1.645 nan 8.250 nan 0.000 0.481 111 G N 3.591 112.303 108.800 -0.146 0.000 2.199 111 G HA2 -0.288 3.672 3.960 0.000 0.000 0.254 111 G HA3 -0.288 3.672 3.960 0.000 0.000 0.254 111 G C 0.364 175.091 174.900 -0.288 0.000 0.982 111 G CA 0.423 45.439 45.100 -0.141 0.000 0.632 111 G HN 0.600 nan 8.290 nan 0.000 0.529 112 K N -0.007 120.127 120.400 -0.442 0.000 2.792 112 K HA 0.265 4.585 4.320 0.000 0.000 0.207 112 K C 0.379 176.367 176.600 -1.021 0.000 1.103 112 K CA -0.430 55.384 56.287 -0.789 0.000 1.048 112 K CB 0.815 33.165 32.500 -0.250 0.000 0.777 112 K HN 0.215 nan 8.250 nan 0.000 0.468 113 R N 1.067 121.028 120.500 -0.898 0.000 2.233 113 R HA 0.337 4.677 4.340 0.000 0.000 0.334 113 R C -0.857 175.094 176.300 -0.583 0.000 1.037 113 R CA -0.335 55.433 56.100 -0.552 0.000 0.920 113 R CB 0.360 30.483 30.300 -0.294 0.000 1.137 113 R HN -0.072 nan 8.270 nan 0.000 0.492 114 F N -0.064 119.843 119.950 -0.070 0.000 2.572 114 F HA 0.621 5.148 4.527 0.000 0.000 0.342 114 F C 0.634 176.401 175.800 -0.055 0.000 1.064 114 F CA -1.045 56.918 58.000 -0.061 0.000 1.008 114 F CB 1.908 40.865 39.000 -0.071 0.000 1.303 114 F HN 0.245 nan 8.300 nan 0.000 0.492 115 S N 0.433 116.251 115.700 0.197 0.000 2.535 115 S HA 0.624 5.094 4.470 0.000 0.000 0.272 115 S C -1.353 173.291 174.600 0.073 0.000 1.149 115 S CA -0.752 57.507 58.200 0.098 0.000 0.888 115 S CB 0.684 63.916 63.200 0.054 0.000 1.110 115 S HN 0.587 nan 8.310 nan 0.000 0.463 116 L N 4.659 125.921 121.223 0.066 0.000 2.453 116 L HA 0.393 4.733 4.340 0.000 0.000 0.261 116 L C -0.944 175.922 176.870 -0.008 0.000 1.179 116 L CA -1.981 52.887 54.840 0.047 0.000 0.813 116 L CB 0.608 42.719 42.059 0.087 0.000 1.110 116 L HN 0.612 nan 8.230 nan 0.000 0.466 117 P HA -0.205 nan 4.420 nan 0.000 0.220 117 P C 0.629 177.642 177.300 -0.478 0.000 1.144 117 P CA 1.655 64.582 63.100 -0.289 0.000 0.800 117 P CB 0.100 31.572 31.700 -0.379 0.000 0.772 118 H N -1.791 117.290 119.070 0.018 0.000 2.581 118 H HA 0.323 4.879 4.556 0.000 0.000 0.275 118 H C 0.490 175.827 175.328 0.015 0.000 1.126 118 H CA -0.244 55.812 56.048 0.012 0.000 1.097 118 H CB 0.460 30.227 29.762 0.009 0.000 1.626 118 H HN 0.081 nan 8.280 nan 0.000 0.565 119 S N 1.725 117.471 115.700 0.078 0.000 2.614 119 S HA 0.313 4.783 4.470 0.000 0.000 0.265 119 S C 0.851 175.476 174.600 0.041 0.000 1.303 119 S CA -0.605 57.634 58.200 0.064 0.000 1.000 119 S CB 1.221 64.453 63.200 0.053 0.000 0.935 119 S HN 0.562 nan 8.310 nan 0.000 0.551 120 R N 0.175 120.700 120.500 0.042 0.000 2.621 120 R HA 0.716 5.056 4.340 0.000 0.000 0.292 120 R C -1.763 174.549 176.300 0.020 0.000 0.969 120 R CA -0.652 55.471 56.100 0.038 0.000 0.887 120 R CB 0.543 30.887 30.300 0.073 0.000 1.180 120 R HN 0.391 nan 8.270 nan 0.000 0.450 121 I N 3.530 124.081 120.570 -0.031 0.000 2.493 121 I HA 0.480 4.650 4.170 0.000 0.000 0.298 121 I C -0.263 175.742 176.117 -0.188 0.000 0.998 121 I CA -0.758 60.489 61.300 -0.089 0.000 1.137 121 I CB 2.028 39.969 38.000 -0.099 0.000 1.310 121 I HN 0.634 nan 8.210 nan 0.000 0.445 122 M N 7.710 127.161 119.600 -0.249 0.000 2.378 122 M HA 0.609 5.089 4.480 0.000 0.000 0.289 122 M C -1.901 174.199 176.300 -0.333 0.000 1.136 122 M CA -0.586 54.448 55.300 -0.443 0.000 0.917 122 M CB 2.260 34.384 32.600 -0.793 0.000 1.669 122 M HN 0.606 nan 8.290 nan 0.000 0.461 123 I N 2.078 122.507 120.570 -0.236 0.000 2.608 123 I HA 0.765 4.935 4.170 0.000 0.000 0.295 123 I C -1.255 174.865 176.117 0.005 0.000 1.049 123 I CA -0.543 60.700 61.300 -0.095 0.000 1.063 123 I CB 2.478 40.505 38.000 0.044 0.000 1.248 123 I HN 0.912 nan 8.210 nan 0.000 0.424 124 H N 2.405 121.462 119.070 -0.021 0.000 3.037 124 H HA 0.370 4.926 4.556 0.000 0.000 0.336 124 H C -1.684 173.633 175.328 -0.019 0.000 1.323 124 H CA -1.205 54.829 56.048 -0.023 0.000 1.159 124 H CB 1.363 31.096 29.762 -0.048 0.000 1.882 124 H HN 0.816 nan 8.280 nan 0.000 0.535 125 Q N 0.735 120.567 119.800 0.053 0.000 2.535 125 Q HA 0.385 4.725 4.340 0.000 0.000 0.228 125 Q C -2.492 173.424 176.000 -0.140 0.000 1.062 125 Q CA -1.663 54.123 55.803 -0.028 0.000 0.967 125 Q CB 0.011 28.721 28.738 -0.047 0.000 1.273 125 Q HN 0.346 nan 8.270 nan 0.000 0.554 126 P HA 0.082 nan 4.420 nan 0.000 0.270 126 P C -1.161 176.052 177.300 -0.146 0.000 1.223 126 P CA 0.048 63.084 63.100 -0.107 0.000 0.785 126 P CB 0.447 32.105 31.700 -0.070 0.000 0.923 127 L N 0.851 122.000 121.223 -0.123 0.000 2.388 127 L HA 0.868 5.208 4.340 0.000 0.000 0.264 127 L C 0.619 177.452 176.870 -0.063 0.000 0.998 127 L CA -0.064 54.712 54.840 -0.106 0.000 0.817 127 L CB 2.361 44.351 42.059 -0.116 0.000 1.338 127 L HN 0.566 nan 8.230 nan 0.000 0.414 128 G N 0.184 108.955 108.800 -0.050 0.000 2.561 128 G HA2 0.694 4.654 3.960 0.000 0.000 0.310 128 G HA3 0.694 4.654 3.960 0.000 0.000 0.310 128 G C -1.650 173.233 174.900 -0.028 0.000 1.292 128 G CA -0.080 44.999 45.100 -0.035 0.000 0.811 128 G HN 0.819 nan 8.290 nan 0.000 0.482 129 G N -1.617 107.170 108.800 -0.022 0.000 2.696 129 G HA2 0.874 4.834 3.960 0.000 0.000 0.295 129 G HA3 0.874 4.834 3.960 0.000 0.000 0.295 129 G C -1.109 173.781 174.900 -0.016 0.000 1.398 129 G CA 0.367 45.456 45.100 -0.018 0.000 0.920 129 G HN 1.775 nan 8.290 nan 0.000 0.492 130 A N 0.850 123.662 122.820 -0.014 0.000 2.455 130 A HA 0.868 5.188 4.320 0.000 0.000 0.300 130 A C -0.704 176.874 177.584 -0.010 0.000 1.040 130 A CA -0.586 51.443 52.037 -0.012 0.000 0.697 130 A CB 1.777 20.769 19.000 -0.013 0.000 1.265 130 A HN 0.642 nan 8.150 nan 0.000 0.407 131 Q N 0.414 120.209 119.800 -0.009 0.000 2.416 131 Q HA 0.719 5.059 4.340 0.000 0.000 0.281 131 Q C 0.015 176.011 176.000 -0.007 0.000 1.067 131 Q CA -0.378 55.420 55.803 -0.007 0.000 0.809 131 Q CB 2.698 31.432 28.738 -0.007 0.000 1.418 131 Q HN 2.162 nan 8.270 nan 0.000 0.411 132 G N 0.723 109.520 108.800 -0.006 0.000 2.342 132 G HA2 -0.150 3.810 3.960 0.000 0.000 0.220 132 G HA3 -0.150 3.810 3.960 0.000 0.000 0.220 132 G C -1.219 173.678 174.900 -0.005 0.000 1.243 132 G CA -0.998 44.099 45.100 -0.005 0.000 1.083 132 G HN 0.488 nan 8.290 nan 0.000 0.500 133 Q N 0.102 119.899 119.800 -0.005 0.000 2.421 133 Q HA 0.465 4.805 4.340 0.000 0.000 0.255 133 Q C 1.815 177.812 176.000 -0.005 0.000 1.013 133 Q CA 0.204 56.004 55.803 -0.005 0.000 0.895 133 Q CB 1.093 29.829 28.738 -0.004 0.000 1.271 133 Q HN 1.294 nan 8.270 nan 0.000 0.460 134 A N 2.064 124.881 122.820 -0.005 0.000 1.958 134 A HA -0.253 4.067 4.320 0.000 0.000 0.221 134 A C 2.154 179.735 177.584 -0.006 0.000 1.178 134 A CA 2.290 54.324 52.037 -0.005 0.000 0.642 134 A CB -0.587 18.410 19.000 -0.005 0.000 0.816 134 A HN 0.741 nan 8.150 nan 0.000 0.453 135 S N 0.054 115.751 115.700 -0.005 0.000 2.359 135 S HA -0.166 4.304 4.470 0.000 0.000 0.224 135 S C 1.629 176.225 174.600 -0.006 0.000 1.035 135 S CA 1.480 59.677 58.200 -0.005 0.000 1.018 135 S CB -0.451 62.747 63.200 -0.005 0.000 0.876 135 S HN 0.675 nan 8.310 nan 0.000 0.448 136 D N 1.210 121.606 120.400 -0.006 0.000 2.117 136 D HA -0.004 4.636 4.640 0.000 0.000 0.198 136 D C 1.914 178.209 176.300 -0.008 0.000 0.982 136 D CA 0.771 54.767 54.000 -0.007 0.000 0.828 136 D CB -0.352 40.444 40.800 -0.007 0.000 0.967 136 D HN 0.363 nan 8.370 nan 0.000 0.464 137 I N 1.214 121.779 120.570 -0.008 0.000 2.179 137 I HA -0.247 3.923 4.170 0.000 0.000 0.242 137 I C 2.578 178.690 176.117 -0.010 0.000 1.088 137 I CA 1.139 62.433 61.300 -0.009 0.000 1.357 137 I CB -0.234 37.761 38.000 -0.009 0.000 1.051 137 I HN 0.001 nan 8.210 nan 0.000 0.409 138 E N 1.424 121.619 120.200 -0.008 0.000 2.153 138 E HA -0.220 4.130 4.350 0.000 0.000 0.194 138 E C 2.300 178.895 176.600 -0.009 0.000 0.988 138 E CA 1.148 57.543 56.400 -0.008 0.000 0.811 138 E CB 0.018 29.713 29.700 -0.007 0.000 0.746 138 E HN 0.482 nan 8.360 nan 0.000 0.466 139 I N 0.638 121.203 120.570 -0.009 0.000 2.252 139 I HA -0.249 3.921 4.170 0.000 0.000 0.245 139 I C 2.279 178.390 176.117 -0.010 0.000 1.102 139 I CA 0.846 62.141 61.300 -0.009 0.000 1.385 139 I CB -0.075 37.920 38.000 -0.008 0.000 1.064 139 I HN 0.204 nan 8.210 nan 0.000 0.414 140 I N -0.422 120.141 120.570 -0.011 0.000 2.315 140 I HA -0.283 3.887 4.170 0.000 0.000 0.248 140 I C 2.731 178.839 176.117 -0.015 0.000 1.117 140 I CA 1.195 62.487 61.300 -0.013 0.000 1.404 140 I CB -0.354 37.638 38.000 -0.013 0.000 1.071 140 I HN 0.196 nan 8.210 nan 0.000 0.419 141 S N 1.195 116.887 115.700 -0.015 0.000 2.368 141 S HA -0.182 4.288 4.470 0.000 0.000 0.225 141 S C 1.898 176.489 174.600 -0.015 0.000 1.030 141 S CA 1.685 59.875 58.200 -0.016 0.000 0.999 141 S CB -0.269 62.923 63.200 -0.014 0.000 0.844 141 S HN 0.396 nan 8.310 nan 0.000 0.459 142 N N 1.270 119.963 118.700 -0.013 0.000 2.120 142 N HA -0.103 4.637 4.740 0.000 0.000 0.188 142 N C 1.753 177.255 175.510 -0.013 0.000 1.024 142 N CA 1.475 54.518 53.050 -0.011 0.000 0.852 142 N CB -0.690 37.791 38.487 -0.009 0.000 1.003 142 N HN 0.544 nan 8.380 nan 0.000 0.424 143 E N 1.204 121.396 120.200 -0.014 0.000 2.110 143 E HA -0.044 4.306 4.350 0.000 0.000 0.193 143 E C 1.932 178.520 176.600 -0.020 0.000 0.988 143 E CA 0.564 56.955 56.400 -0.015 0.000 0.804 143 E CB -0.359 29.332 29.700 -0.015 0.000 0.745 143 E HN 0.444 nan 8.360 nan 0.000 0.458 144 I N -0.384 120.172 120.570 -0.023 0.000 2.252 144 I HA -0.200 3.970 4.170 0.000 0.000 0.245 144 I C 1.897 177.998 176.117 -0.028 0.000 1.102 144 I CA 0.876 62.159 61.300 -0.029 0.000 1.385 144 I CB 0.036 38.017 38.000 -0.031 0.000 1.064 144 I HN 0.162 nan 8.210 nan 0.000 0.414 145 L N 0.517 121.726 121.223 -0.022 0.000 2.131 145 L HA -0.200 4.140 4.340 0.000 0.000 0.210 145 L C 2.759 179.620 176.870 -0.015 0.000 1.092 145 L CA 1.190 56.019 54.840 -0.019 0.000 0.759 145 L CB -0.627 41.423 42.059 -0.015 0.000 0.903 145 L HN 0.271 nan 8.230 nan 0.000 0.435 146 R N 0.594 121.085 120.500 -0.014 0.000 2.066 146 R HA -0.149 4.191 4.340 0.000 0.000 0.232 146 R C 2.328 178.620 176.300 -0.013 0.000 1.131 146 R CA 1.338 57.432 56.100 -0.010 0.000 0.955 146 R CB -0.198 30.097 30.300 -0.009 0.000 0.851 146 R HN 0.295 nan 8.270 nan 0.000 0.432 147 L N 0.887 122.096 121.223 -0.024 0.000 2.131 147 L HA -0.172 4.168 4.340 0.000 0.000 0.210 147 L C 2.681 179.526 176.870 -0.042 0.000 1.092 147 L CA 1.420 56.237 54.840 -0.038 0.000 0.759 147 L CB -0.389 41.639 42.059 -0.052 0.000 0.903 147 L HN 0.277 nan 8.230 nan 0.000 0.435 148 K N 0.326 120.708 120.400 -0.031 0.000 2.057 148 K HA -0.127 4.193 4.320 0.000 0.000 0.206 148 K C 2.069 178.666 176.600 -0.006 0.000 1.050 148 K CA 1.371 57.644 56.287 -0.024 0.000 0.935 148 K CB -0.267 32.219 32.500 -0.022 0.000 0.715 148 K HN 0.266 nan 8.250 nan 0.000 0.439 149 G N 1.720 110.519 108.800 -0.002 0.000 2.421 149 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 149 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 149 G C 1.421 176.335 174.900 0.023 0.000 1.171 149 G CA 0.849 45.955 45.100 0.010 0.000 0.775 149 G HN 0.305 nan 8.290 nan 0.000 0.543 150 L N 0.311 121.546 121.223 0.019 0.000 2.012 150 L HA 0.004 4.344 4.340 0.000 0.000 0.210 150 L C 2.781 179.692 176.870 0.068 0.000 1.073 150 L CA 2.292 57.157 54.840 0.041 0.000 0.748 150 L CB -0.351 41.725 42.059 0.028 0.000 0.891 150 L HN 0.320 nan 8.230 nan 0.000 0.431 151 M N -0.944 118.669 119.600 0.021 0.000 2.067 151 M HA -0.235 4.245 4.480 0.000 0.000 0.260 151 M C 1.951 178.343 176.300 0.153 0.000 1.069 151 M CA 1.979 57.306 55.300 0.044 0.000 1.117 151 M CB -0.293 32.246 32.600 -0.101 0.000 1.334 151 M HN 0.342 nan 8.290 nan 0.000 0.407 152 N N 0.169 118.921 118.700 0.086 0.000 2.149 152 N HA -0.162 4.578 4.740 0.000 0.000 0.188 152 N C 1.800 177.357 175.510 0.077 0.000 1.019 152 N CA 1.657 54.757 53.050 0.084 0.000 0.857 152 N CB -0.551 37.965 38.487 0.049 0.000 0.997 152 N HN 0.373 nan 8.380 nan 0.000 0.426 153 S N 0.342 116.084 115.700 0.070 0.000 2.356 153 S HA 0.001 4.471 4.470 0.000 0.000 0.223 153 S C 1.943 176.576 174.600 0.056 0.000 1.032 153 S CA 0.780 59.013 58.200 0.055 0.000 1.005 153 S CB -0.263 62.970 63.200 0.055 0.000 0.867 153 S HN 0.255 nan 8.310 nan 0.000 0.449 154 I N 0.820 121.445 120.570 0.092 0.000 2.315 154 I HA -0.116 4.054 4.170 0.000 0.000 0.248 154 I C 2.147 178.230 176.117 -0.057 0.000 1.117 154 I CA 0.557 61.875 61.300 0.030 0.000 1.404 154 I CB -0.210 37.836 38.000 0.076 0.000 1.071 154 I HN 0.304 nan 8.210 nan 0.000 0.419 155 L N 0.655 121.894 121.223 0.027 0.000 2.093 155 L HA -0.131 4.209 4.340 0.000 0.000 0.208 155 L C 2.565 179.438 176.870 0.005 0.000 1.085 155 L CA 2.018 56.864 54.840 0.010 0.000 0.755 155 L CB -1.024 41.111 42.059 0.126 0.000 0.904 155 L HN 0.195 nan 8.230 nan 0.000 0.435 156 A N -1.561 121.267 122.820 0.013 0.000 1.855 156 A HA -0.253 4.067 4.320 0.000 0.000 0.215 156 A C 2.272 179.834 177.584 -0.036 0.000 1.191 156 A CA 1.553 53.582 52.037 -0.013 0.000 0.613 156 A CB -0.600 18.397 19.000 -0.005 0.000 0.829 156 A HN 0.496 nan 8.150 nan 0.000 0.442 157 Q N -0.450 119.334 119.800 -0.027 0.000 2.135 157 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 157 Q C 1.624 177.593 176.000 -0.051 0.000 0.981 157 Q CA 1.791 57.576 55.803 -0.031 0.000 0.856 157 Q CB -0.120 28.612 28.738 -0.011 0.000 0.902 157 Q HN 0.654 nan 8.270 nan 0.000 0.425 158 N N -0.490 118.163 118.700 -0.078 0.000 2.270 158 N HA -0.098 4.642 4.740 0.000 0.000 0.181 158 N C 1.722 177.185 175.510 -0.079 0.000 1.016 158 N CA 1.495 54.486 53.050 -0.099 0.000 0.870 158 N CB -0.084 38.299 38.487 -0.173 0.000 0.979 158 N HN 0.290 nan 8.380 nan 0.000 0.431 159 S N -1.646 114.013 115.700 -0.068 0.000 2.486 159 S HA 0.280 4.750 4.470 0.000 0.000 0.220 159 S C 1.519 176.053 174.600 -0.111 0.000 1.011 159 S CA 0.668 58.823 58.200 -0.075 0.000 0.921 159 S CB 0.438 63.598 63.200 -0.066 0.000 0.785 159 S HN 0.364 nan 8.310 nan 0.000 0.517 160 G N 0.588 109.328 108.800 -0.100 0.000 2.176 160 G HA2 -0.184 3.776 3.960 0.000 0.000 0.232 160 G HA3 -0.184 3.776 3.960 0.000 0.000 0.232 160 G C -0.074 174.751 174.900 -0.125 0.000 0.986 160 G CA -0.039 45.003 45.100 -0.097 0.000 0.643 160 G HN 0.497 nan 8.290 nan 0.000 0.522 161 Q N 1.056 120.753 119.800 -0.171 0.000 2.312 161 Q HA 0.546 4.886 4.340 0.000 0.000 0.236 161 Q C 1.011 176.948 176.000 -0.104 0.000 0.965 161 Q CA 0.428 56.116 55.803 -0.192 0.000 0.894 161 Q CB 1.403 29.956 28.738 -0.308 0.000 1.225 161 Q HN 0.790 nan 8.270 nan 0.000 0.478 162 S N 0.200 115.850 115.700 -0.083 0.000 2.600 162 S HA 0.182 4.652 4.470 0.000 0.000 0.265 162 S C 1.445 176.026 174.600 -0.033 0.000 1.325 162 S CA -0.571 57.599 58.200 -0.049 0.000 1.002 162 S CB 0.439 63.615 63.200 -0.041 0.000 0.921 162 S HN 0.588 nan 8.310 nan 0.000 0.554 163 L N 0.661 121.873 121.223 -0.019 0.000 2.042 163 L HA -0.153 4.187 4.340 0.000 0.000 0.210 163 L C 2.641 179.508 176.870 -0.006 0.000 1.076 163 L CA 1.676 56.513 54.840 -0.006 0.000 0.749 163 L CB -0.796 41.262 42.059 -0.002 0.000 0.893 163 L HN 0.674 nan 8.230 nan 0.000 0.432 164 E N -0.437 119.755 120.200 -0.013 0.000 2.110 164 E HA -0.257 4.093 4.350 0.000 0.000 0.193 164 E C 2.023 178.612 176.600 -0.019 0.000 0.988 164 E CA 0.915 57.306 56.400 -0.015 0.000 0.804 164 E CB -0.237 29.453 29.700 -0.017 0.000 0.745 164 E HN 0.323 nan 8.360 nan 0.000 0.458 165 Q N 0.385 120.170 119.800 -0.024 0.000 2.050 165 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 165 Q C 1.931 177.929 176.000 -0.003 0.000 0.980 165 Q CA 1.251 57.038 55.803 -0.026 0.000 0.840 165 Q CB -0.199 28.510 28.738 -0.049 0.000 0.898 165 Q HN 0.222 nan 8.270 nan 0.000 0.424 166 I N 0.619 121.201 120.570 0.020 0.000 2.208 166 I HA -0.259 3.911 4.170 0.000 0.000 0.245 166 I C 2.192 178.324 176.117 0.024 0.000 1.097 166 I CA 1.550 62.887 61.300 0.063 0.000 1.363 166 I CB -1.827 36.214 38.000 0.068 0.000 1.051 166 I HN 0.315 nan 8.210 nan 0.000 0.413 167 A N 0.454 123.278 122.820 0.007 0.000 1.933 167 A HA -0.218 4.102 4.320 0.000 0.000 0.218 167 A C 2.432 180.002 177.584 -0.024 0.000 1.175 167 A CA 1.575 53.610 52.037 -0.004 0.000 0.628 167 A CB -0.457 18.540 19.000 -0.005 0.000 0.814 167 A HN 0.271 nan 8.150 nan 0.000 0.444 168 K N -0.074 120.303 120.400 -0.039 0.000 2.062 168 K HA -0.137 4.183 4.320 0.000 0.000 0.205 168 K C 0.893 177.424 176.600 -0.116 0.000 1.051 168 K CA 1.668 57.917 56.287 -0.063 0.000 0.941 168 K CB -0.349 32.115 32.500 -0.061 0.000 0.719 168 K HN 0.378 nan 8.250 nan 0.000 0.440 169 D N -0.119 120.176 120.400 -0.174 0.000 2.317 169 D HA -0.064 4.576 4.640 0.000 0.000 0.211 169 D C 1.459 177.623 176.300 -0.227 0.000 0.966 169 D CA 1.239 55.005 54.000 -0.390 0.000 0.876 169 D CB 0.210 40.608 40.800 -0.670 0.000 0.927 169 D HN 0.440 nan 8.370 nan 0.000 0.519 170 T N -2.683 111.830 114.554 -0.068 0.000 3.086 170 T HA 0.004 4.354 4.350 0.000 0.000 0.250 170 T C 1.378 176.090 174.700 0.021 0.000 1.074 170 T CA 0.023 62.136 62.100 0.023 0.000 0.988 170 T CB 0.382 69.286 68.868 0.060 0.000 0.988 170 T HN -0.194 nan 8.240 nan 0.000 0.530 171 D N 1.646 122.038 120.400 -0.013 0.000 2.172 171 D HA -0.091 4.549 4.640 0.000 0.000 0.196 171 D C 1.046 177.346 176.300 0.000 0.000 0.999 171 D CA 1.208 55.200 54.000 -0.013 0.000 0.856 171 D CB 0.260 41.048 40.800 -0.021 0.000 0.934 171 D HN 0.444 nan 8.370 nan 0.000 0.453 172 R N -0.541 119.974 120.500 0.024 0.000 2.869 172 R HA 0.262 4.603 4.340 0.000 0.000 0.263 172 R C -1.157 175.206 176.300 0.105 0.000 1.066 172 R CA -0.920 55.212 56.100 0.054 0.000 0.960 172 R CB 0.990 31.322 30.300 0.054 0.000 1.221 172 R HN -0.041 nan 8.270 nan 0.000 0.474 173 D N 1.479 121.956 120.400 0.129 0.000 2.531 173 D HA -0.049 4.591 4.640 0.000 0.000 0.239 173 D C -0.837 175.525 176.300 0.104 0.000 1.144 173 D CA 0.981 55.029 54.000 0.080 0.000 0.869 173 D CB 0.183 41.033 40.800 0.084 0.000 1.160 173 D HN 0.150 nan 8.370 nan 0.000 0.484 174 F N 4.353 124.174 119.950 -0.216 0.000 2.359 174 F HA 0.270 4.797 4.527 0.000 0.000 0.369 174 F C -1.311 174.322 175.800 -0.277 0.000 1.084 174 F CA -1.054 56.842 58.000 -0.173 0.000 1.096 174 F CB 0.005 38.906 39.000 -0.165 0.000 1.335 174 F HN 0.167 nan 8.300 nan 0.000 0.457 175 Y N 6.538 126.661 120.300 -0.294 0.000 2.310 175 Y HA 0.594 5.144 4.550 0.000 0.000 0.326 175 Y C 0.419 176.006 175.900 -0.522 0.000 1.151 175 Y CA -0.445 57.451 58.100 -0.340 0.000 1.195 175 Y CB 1.380 39.744 38.460 -0.161 0.000 1.210 175 Y HN 0.582 nan 8.280 nan 0.000 0.483 176 M N 0.668 120.107 119.600 -0.268 0.000 2.465 176 M HA 0.574 5.054 4.480 0.000 0.000 0.284 176 M C -0.931 175.289 176.300 -0.133 0.000 1.212 176 M CA -0.979 54.151 55.300 -0.284 0.000 0.910 176 M CB 2.021 34.323 32.600 -0.496 0.000 1.725 176 M HN 0.518 nan 8.290 nan 0.000 0.477 177 S N 1.761 117.407 115.700 -0.090 0.000 2.617 177 S HA 0.594 5.064 4.470 0.000 0.000 0.259 177 S C 1.177 175.746 174.600 -0.052 0.000 1.301 177 S CA -0.039 58.131 58.200 -0.050 0.000 0.984 177 S CB 1.012 64.191 63.200 -0.036 0.000 0.954 177 S HN 1.011 nan 8.310 nan 0.000 0.572 178 A N 1.205 124.002 122.820 -0.039 0.000 1.883 178 A HA -0.110 4.210 4.320 0.000 0.000 0.217 178 A C 2.199 179.771 177.584 -0.020 0.000 1.186 178 A CA 1.689 53.708 52.037 -0.029 0.000 0.624 178 A CB -0.976 18.003 19.000 -0.034 0.000 0.822 178 A HN 0.890 nan 8.150 nan 0.000 0.444 179 K N -0.420 119.964 120.400 -0.026 0.000 2.147 179 K HA -0.159 4.161 4.320 0.000 0.000 0.205 179 K C 1.908 178.512 176.600 0.006 0.000 1.049 179 K CA 1.605 57.887 56.287 -0.009 0.000 0.936 179 K CB -0.166 32.326 32.500 -0.014 0.000 0.722 179 K HN 0.651 nan 8.250 nan 0.000 0.446 180 E N 0.328 120.523 120.200 -0.008 0.000 2.152 180 E HA -0.115 4.235 4.350 0.000 0.000 0.192 180 E C 1.949 178.567 176.600 0.030 0.000 0.983 180 E CA 0.770 57.174 56.400 0.005 0.000 0.818 180 E CB -0.007 29.666 29.700 -0.045 0.000 0.758 180 E HN 0.298 nan 8.360 nan 0.000 0.467 181 A N 1.683 124.500 122.820 -0.007 0.000 2.015 181 A HA -0.164 4.157 4.320 0.000 0.000 0.219 181 A C 2.078 179.711 177.584 0.082 0.000 1.163 181 A CA 1.002 53.052 52.037 0.022 0.000 0.646 181 A CB -0.173 18.813 19.000 -0.024 0.000 0.806 181 A HN -0.056 nan 8.150 nan 0.000 0.448 182 K N 0.377 120.809 120.400 0.053 0.000 2.001 182 K HA -0.125 4.195 4.320 0.000 0.000 0.208 182 K C 1.726 178.364 176.600 0.065 0.000 1.048 182 K CA 1.823 58.139 56.287 0.047 0.000 0.932 182 K CB -0.349 32.171 32.500 0.033 0.000 0.715 182 K HN 0.629 nan 8.250 nan 0.000 0.437 183 E N -0.886 119.361 120.200 0.078 0.000 2.209 183 E HA -0.205 4.145 4.350 0.000 0.000 0.196 183 E C 1.776 178.449 176.600 0.122 0.000 0.993 183 E CA 1.055 57.505 56.400 0.084 0.000 0.819 183 E CB -0.184 29.568 29.700 0.087 0.000 0.745 183 E HN 0.302 nan 8.360 nan 0.000 0.477 184 Y N -0.117 120.201 120.300 0.030 0.000 2.457 184 Y HA -0.005 4.545 4.550 0.000 0.000 0.292 184 Y C 1.576 177.491 175.900 0.025 0.000 1.125 184 Y CA 1.324 59.455 58.100 0.052 0.000 1.254 184 Y CB 0.509 39.023 38.460 0.090 0.000 1.012 184 Y HN 0.102 nan 8.280 nan 0.000 0.555 185 G N -1.232 107.619 108.800 0.085 0.000 2.176 185 G HA2 -0.260 3.701 3.960 0.000 0.000 0.232 185 G HA3 -0.260 3.701 3.960 0.000 0.000 0.232 185 G C 0.709 175.627 174.900 0.030 0.000 0.986 185 G CA 0.379 45.482 45.100 0.005 0.000 0.643 185 G HN 0.266 nan 8.290 nan 0.000 0.522 186 L N 0.749 122.035 121.223 0.106 0.000 2.109 186 L HA 0.392 4.732 4.340 0.000 0.000 0.207 186 L C 1.858 178.717 176.870 -0.019 0.000 1.086 186 L CA 1.970 56.844 54.840 0.057 0.000 0.760 186 L CB -0.490 41.622 42.059 0.087 0.000 0.910 186 L HN 0.697 nan 8.230 nan 0.000 0.437 187 I N -6.020 114.541 120.570 -0.015 0.000 3.108 187 I HA 0.394 4.564 4.170 0.000 0.000 0.312 187 I C 0.242 176.327 176.117 -0.054 0.000 1.095 187 I CA -0.766 60.500 61.300 -0.057 0.000 1.000 187 I CB 1.647 39.626 38.000 -0.034 0.000 1.229 187 I HN -0.244 nan 8.210 nan 0.000 0.454 188 D N 0.709 121.048 120.400 -0.101 0.000 2.323 188 D HA 0.123 4.763 4.640 0.000 0.000 0.218 188 D C 0.158 176.474 176.300 0.025 0.000 0.973 188 D CA 1.075 55.034 54.000 -0.068 0.000 0.890 188 D CB 0.794 41.504 40.800 -0.150 0.000 1.011 188 D HN 0.470 nan 8.370 nan 0.000 0.499 189 K N 0.319 120.782 120.400 0.104 0.000 2.551 189 K HA 0.389 4.709 4.320 0.000 0.000 0.269 189 K C -1.818 174.912 176.600 0.217 0.000 0.949 189 K CA -0.538 55.871 56.287 0.203 0.000 0.849 189 K CB 2.829 35.527 32.500 0.331 0.000 1.411 189 K HN -0.330 nan 8.250 nan 0.000 0.432 190 V N 4.661 124.644 119.914 0.113 0.000 2.313 190 V HA 0.270 4.390 4.120 0.000 0.000 0.278 190 V C 0.127 176.235 176.094 0.024 0.000 1.017 190 V CA -0.786 61.552 62.300 0.063 0.000 0.823 190 V CB 0.961 32.793 31.823 0.015 0.000 1.010 190 V HN 0.681 nan 8.190 nan 0.000 0.443 191 L N 4.502 125.727 121.223 0.004 0.000 2.717 191 L HA 0.019 4.359 4.340 0.000 0.000 0.281 191 L C 0.888 177.738 176.870 -0.034 0.000 1.329 191 L CA 0.306 55.113 54.840 -0.054 0.000 1.202 191 L CB -0.534 41.473 42.059 -0.087 0.000 1.425 191 L HN 0.678 nan 8.230 nan 0.000 0.438 192 Q N 0.000 119.781 119.800 -0.031 0.000 2.315 192 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 192 Q CA 0.000 55.785 55.803 -0.030 0.000 1.022 192 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481