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 3c9q_1_A DATA FIRST_RESID 8 DATA SEQUENCE AVHYQPASPP RDACVYSSCY CEENVWKLCE YIKNHDQYPL EECYAVFISN DATA SEQUENCE ERKXIPIWKQ QARPGDGPVI WDYHVVLLHV SSGGQSFIYD LDTVLPFPCL DATA SEQUENCE FDTYVEDAIK SDDDIHPQFR RKFRVICADS YLKNFASDRS HXKDSSGNWR DATA SEQUENCE EPPPPYPCIE TGDSKXNLND FISXDPKVGW GAVYTLSEFT HRFGS 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.678 177.584 0.156 0.000 1.274 8 A CA 0.000 52.118 52.037 0.136 0.000 0.836 8 A CB 0.000 19.113 19.000 0.188 0.000 0.831 9 V N -0.455 119.498 119.914 0.066 0.000 3.406 9 V HA 0.122 4.259 4.120 0.028 0.000 0.263 9 V C 0.959 176.984 176.094 -0.116 0.000 1.172 9 V CA 1.997 64.272 62.300 -0.040 0.000 1.140 9 V CB -1.091 30.636 31.823 -0.160 0.000 0.784 9 V HN 0.834 nan 8.190 nan 0.000 0.467 10 H N -0.733 118.416 119.070 0.132 0.000 2.568 10 H HA 0.326 4.899 4.556 0.028 0.000 0.302 10 H C 0.076 175.480 175.328 0.126 0.000 1.065 10 H CA -0.691 55.421 56.048 0.105 0.000 1.140 10 H CB -0.403 29.399 29.762 0.068 0.000 1.474 10 H HN 0.547 nan 8.280 nan 0.000 0.545 11 Y N 2.660 123.008 120.300 0.081 0.000 2.802 11 Y HA -0.090 4.477 4.550 0.028 0.000 0.333 11 Y C -0.079 175.808 175.900 -0.023 0.000 1.244 11 Y CA -0.288 57.809 58.100 -0.006 0.000 1.558 11 Y CB 0.357 38.678 38.460 -0.231 0.000 1.233 11 Y HN 0.244 nan 8.280 nan 0.000 0.547 12 Q N 8.655 128.200 119.800 -0.425 0.000 2.274 12 Q HA 0.315 4.672 4.340 0.028 0.000 0.256 12 Q C -2.294 173.321 176.000 -0.641 0.000 0.927 12 Q CA -2.333 53.245 55.803 -0.375 0.000 0.939 12 Q CB 0.951 29.580 28.738 -0.181 0.000 1.201 12 Q HN 0.542 nan 8.270 nan 0.000 0.426 13 P HA -0.019 nan 4.420 nan 0.000 0.267 13 P C -0.095 177.192 177.300 -0.022 0.000 1.200 13 P CA 0.228 63.195 63.100 -0.223 0.000 0.772 13 P CB 0.666 32.337 31.700 -0.047 0.000 0.855 14 A N 1.754 124.629 122.820 0.090 0.000 2.208 14 A HA 0.134 4.471 4.320 0.028 0.000 0.209 14 A C 0.874 178.433 177.584 -0.043 0.000 1.161 14 A CA 0.928 52.990 52.037 0.042 0.000 0.782 14 A CB -0.574 18.265 19.000 -0.269 0.000 0.816 14 A HN 0.604 nan 8.150 nan 0.000 0.477 15 S N -1.380 114.272 115.700 -0.081 0.000 2.671 15 S HA 0.740 5.227 4.470 0.028 0.000 0.299 15 S C -3.223 171.250 174.600 -0.211 0.000 1.116 15 S CA -1.671 56.378 58.200 -0.251 0.000 0.912 15 S CB 1.297 64.432 63.200 -0.108 0.000 1.130 15 S HN -0.032 nan 8.310 nan 0.000 0.501 16 P HA 0.343 nan 4.420 nan 0.000 0.271 16 P C -2.583 174.747 177.300 0.050 0.000 1.244 16 P CA -0.939 62.056 63.100 -0.174 0.000 0.793 16 P CB -0.718 30.833 31.700 -0.248 0.000 0.984 17 P HA 0.062 nan 4.420 nan 0.000 0.270 17 P C 0.989 178.342 177.300 0.088 0.000 1.223 17 P CA -0.126 63.053 63.100 0.132 0.000 0.785 17 P CB 0.419 32.153 31.700 0.057 0.000 0.923 18 R N 1.300 121.826 120.500 0.043 0.000 2.134 18 R HA -0.242 4.115 4.340 0.028 0.000 0.248 18 R C 0.912 177.053 176.300 -0.266 0.000 1.143 18 R CA 2.204 58.067 56.100 -0.395 0.000 0.957 18 R CB -0.650 29.410 30.300 -0.400 0.000 0.867 18 R HN 0.422 nan 8.270 nan 0.000 0.441 19 D N -0.621 119.694 120.400 -0.141 0.000 2.350 19 D HA -0.069 4.588 4.640 0.028 0.000 0.216 19 D C 1.047 177.306 176.300 -0.068 0.000 0.968 19 D CA 1.161 55.098 54.000 -0.105 0.000 0.894 19 D CB 0.185 40.947 40.800 -0.063 0.000 0.909 19 D HN 0.428 nan 8.370 nan 0.000 0.520 20 A N -0.587 122.197 122.820 -0.061 0.000 2.348 20 A HA 0.145 4.482 4.320 0.028 0.000 0.224 20 A C 0.965 178.523 177.584 -0.044 0.000 1.227 20 A CA -0.262 51.752 52.037 -0.038 0.000 0.885 20 A CB 0.184 19.166 19.000 -0.031 0.000 0.933 20 A HN 0.177 nan 8.150 nan 0.000 0.506 21 C N -0.118 119.143 119.300 -0.065 0.000 2.459 21 C HA 0.452 4.929 4.460 0.028 0.000 0.374 21 C C 0.826 175.837 174.990 0.035 0.000 1.241 21 C CA -0.752 58.241 59.018 -0.041 0.000 2.352 21 C CB 0.832 28.538 27.740 -0.056 0.000 2.490 21 C HN 0.328 nan 8.230 nan 0.000 0.583 22 V N 3.073 123.029 119.914 0.070 0.000 2.529 22 V HA 0.120 4.257 4.120 0.028 0.000 0.292 22 V C -0.447 175.770 176.094 0.206 0.000 1.028 22 V CA 0.507 62.883 62.300 0.127 0.000 1.074 22 V CB -0.316 31.571 31.823 0.107 0.000 0.958 22 V HN 0.810 nan 8.190 nan 0.000 0.481 23 Y N 3.577 123.909 120.300 0.053 0.000 2.390 23 Y HA 0.533 5.101 4.550 0.030 0.000 0.324 23 Y C -0.428 175.502 175.900 0.051 0.000 1.151 23 Y CA -0.406 57.721 58.100 0.046 0.000 1.053 23 Y CB 2.046 40.503 38.460 -0.007 0.000 1.277 23 Y HN 0.536 nan 8.280 nan 0.000 0.432 24 S N 3.624 118.945 115.700 -0.632 0.000 2.561 24 S HA 0.374 4.861 4.470 0.028 0.000 0.303 24 S C -0.901 173.257 174.600 -0.737 0.000 1.110 24 S CA -0.795 57.079 58.200 -0.543 0.000 1.034 24 S CB 1.603 64.616 63.200 -0.311 0.000 1.010 24 S HN 0.714 nan 8.310 nan 0.000 0.482 25 S N 1.260 116.653 115.700 -0.512 0.000 2.552 25 S HA 0.098 4.585 4.470 0.028 0.000 0.289 25 S C 0.871 175.494 174.600 0.038 0.000 1.304 25 S CA 0.194 58.306 58.200 -0.147 0.000 1.063 25 S CB -0.733 62.550 63.200 0.139 0.000 0.848 25 S HN 1.062 nan 8.310 nan 0.000 0.499 26 C N 3.659 122.963 119.300 0.005 0.000 4.497 26 C HA -0.177 4.300 4.460 0.028 0.000 0.268 26 C C 0.068 174.863 174.990 -0.326 0.000 1.343 26 C CA 0.671 59.628 59.018 -0.102 0.000 1.742 26 C CB -3.218 24.492 27.740 -0.050 0.000 1.450 26 C HN 0.949 nan 8.230 nan 0.000 0.733 27 Y N -0.614 119.637 120.300 -0.082 0.000 2.617 27 Y HA 0.265 4.829 4.550 0.023 0.000 0.328 27 Y C 1.931 177.811 175.900 -0.034 0.000 0.946 27 Y CA -0.143 57.956 58.100 -0.001 0.000 1.241 27 Y CB -0.398 38.046 38.460 -0.026 0.000 1.226 27 Y HN 0.667 nan 8.280 nan 0.000 0.582 28 C N -1.419 117.862 119.300 -0.032 0.000 2.403 28 C HA -0.225 4.252 4.460 0.028 0.000 0.277 28 C C 2.555 177.489 174.990 -0.095 0.000 1.248 28 C CA 1.462 60.411 59.018 -0.116 0.000 1.762 28 C CB -0.697 26.836 27.740 -0.346 0.000 2.014 28 C HN 0.695 nan 8.230 nan 0.000 0.486 29 E N 2.387 122.580 120.200 -0.011 0.000 2.110 29 E HA -0.244 4.123 4.350 0.028 0.000 0.193 29 E C 1.634 178.244 176.600 0.017 0.000 0.988 29 E CA 1.958 58.316 56.400 -0.070 0.000 0.804 29 E CB -0.758 28.997 29.700 0.092 0.000 0.745 29 E HN 0.828 nan 8.360 nan 0.000 0.458 30 E N 0.558 120.847 120.200 0.148 0.000 2.112 30 E HA -0.044 4.323 4.350 0.028 0.000 0.190 30 E C 1.950 178.691 176.600 0.234 0.000 0.979 30 E CA 0.509 57.031 56.400 0.203 0.000 0.814 30 E CB -0.088 29.773 29.700 0.267 0.000 0.762 30 E HN 0.261 nan 8.360 nan 0.000 0.460 31 N N 1.007 119.808 118.700 0.168 0.000 2.104 31 N HA -0.135 4.622 4.740 0.028 0.000 0.190 31 N C 1.997 177.607 175.510 0.166 0.000 1.024 31 N CA 0.927 54.075 53.050 0.162 0.000 0.853 31 N CB -0.432 38.139 38.487 0.141 0.000 1.008 31 N HN 0.007 nan 8.380 nan 0.000 0.424 32 V N -0.206 119.779 119.914 0.119 0.000 2.427 32 V HA -0.178 3.960 4.120 0.028 0.000 0.248 32 V C 1.995 178.224 176.094 0.224 0.000 1.051 32 V CA 1.109 63.466 62.300 0.096 0.000 1.048 32 V CB -0.590 31.194 31.823 -0.065 0.000 0.666 32 V HN 0.386 nan 8.190 nan 0.000 0.456 33 W N 1.068 122.450 121.300 0.136 0.000 2.338 33 W HA -0.183 4.496 4.660 0.032 0.000 0.304 33 W C 2.483 179.024 176.519 0.036 0.000 1.212 33 W CA 1.678 59.088 57.345 0.108 0.000 1.264 33 W CB 0.054 29.471 29.460 -0.073 0.000 1.142 33 W HN -0.001 nan 8.180 nan 0.000 0.512 34 K N 0.171 120.819 120.400 0.414 0.000 2.148 34 K HA -0.110 4.227 4.320 0.028 0.000 0.204 34 K C 1.929 178.596 176.600 0.111 0.000 1.050 34 K CA 1.355 57.793 56.287 0.252 0.000 0.942 34 K CB -0.922 31.686 32.500 0.180 0.000 0.724 34 K HN 0.362 nan 8.250 nan 0.000 0.446 35 L N 0.220 121.498 121.223 0.092 0.000 2.046 35 L HA -0.232 4.125 4.340 0.028 0.000 0.208 35 L C 2.676 179.536 176.870 -0.018 0.000 1.077 35 L CA 1.014 55.871 54.840 0.028 0.000 0.747 35 L CB -0.648 41.412 42.059 0.001 0.000 0.896 35 L HN 0.133 nan 8.230 nan 0.000 0.432 36 C N -0.288 118.969 119.300 -0.072 0.000 2.429 36 C HA -0.184 4.293 4.460 0.028 0.000 0.277 36 C C 2.790 177.657 174.990 -0.205 0.000 1.262 36 C CA 1.046 59.973 59.018 -0.153 0.000 1.733 36 C CB -0.749 26.885 27.740 -0.176 0.000 2.010 36 C HN 0.567 nan 8.230 nan 0.000 0.483 37 E N -0.485 119.536 120.200 -0.299 0.000 2.110 37 E HA -0.268 4.099 4.350 0.028 0.000 0.193 37 E C 1.966 178.522 176.600 -0.073 0.000 0.988 37 E CA 1.320 57.543 56.400 -0.295 0.000 0.804 37 E CB -0.349 29.133 29.700 -0.364 0.000 0.745 37 E HN 0.776 nan 8.360 nan 0.000 0.458 38 Y N 1.017 121.267 120.300 -0.084 0.000 2.145 38 Y HA -0.202 4.365 4.550 0.028 0.000 0.286 38 Y C 1.992 177.925 175.900 0.055 0.000 1.145 38 Y CA 1.984 60.096 58.100 0.019 0.000 1.148 38 Y CB -0.114 38.325 38.460 -0.035 0.000 0.981 38 Y HN 0.032 nan 8.280 nan 0.000 0.507 39 I N 0.315 120.941 120.570 0.092 0.000 2.226 39 I HA -0.308 3.879 4.170 0.028 0.000 0.245 39 I C 2.553 178.628 176.117 -0.069 0.000 1.100 39 I CA 1.685 62.985 61.300 -0.001 0.000 1.374 39 I CB -0.464 37.504 38.000 -0.054 0.000 1.057 39 I HN 0.152 nan 8.210 nan 0.000 0.413 40 K N 1.013 121.352 120.400 -0.102 0.000 2.103 40 K HA -0.211 4.126 4.320 0.028 0.000 0.207 40 K C 1.551 178.067 176.600 -0.140 0.000 1.048 40 K CA 1.726 57.939 56.287 -0.122 0.000 0.930 40 K CB -0.023 32.384 32.500 -0.155 0.000 0.716 40 K HN 0.259 nan 8.250 nan 0.000 0.444 41 N N -0.022 118.577 118.700 -0.168 0.000 2.467 41 N HA -0.004 4.753 4.740 0.028 0.000 0.184 41 N C -0.383 174.845 175.510 -0.470 0.000 1.106 41 N CA 0.515 53.403 53.050 -0.271 0.000 0.892 41 N CB 0.116 38.438 38.487 -0.274 0.000 0.969 41 N HN 0.271 nan 8.380 nan 0.000 0.454 42 H N -1.030 117.843 119.070 -0.328 0.000 2.676 42 H HA 0.336 4.909 4.556 0.028 0.000 0.352 42 H C -0.209 174.994 175.328 -0.208 0.000 1.193 42 H CA -0.563 55.300 56.048 -0.309 0.000 1.243 42 H CB 1.131 30.624 29.762 -0.449 0.000 1.751 42 H HN -0.169 nan 8.280 nan 0.000 0.567 43 D N 0.123 120.482 120.400 -0.069 0.000 2.559 43 D HA 0.011 4.668 4.640 0.028 0.000 0.234 43 D C 0.991 177.212 176.300 -0.132 0.000 1.226 43 D CA 0.239 54.183 54.000 -0.094 0.000 0.830 43 D CB 0.681 41.426 40.800 -0.093 0.000 1.028 43 D HN 0.537 nan 8.370 nan 0.000 0.492 44 Q N -0.543 119.147 119.800 -0.183 0.000 2.134 44 Q HA -0.021 4.336 4.340 0.028 0.000 0.195 44 Q C -0.380 175.279 176.000 -0.568 0.000 0.958 44 Q CA 0.831 56.385 55.803 -0.414 0.000 0.840 44 Q CB 0.543 28.985 28.738 -0.492 0.000 0.918 44 Q HN 0.108 nan 8.270 nan 0.000 0.467 45 Y N 0.016 120.280 120.300 -0.060 0.000 2.477 45 Y HA 0.428 4.995 4.550 0.028 0.000 0.347 45 Y C -2.236 173.636 175.900 -0.047 0.000 0.981 45 Y CA -3.156 54.919 58.100 -0.042 0.000 1.033 45 Y CB 1.233 39.611 38.460 -0.137 0.000 1.245 45 Y HN 0.100 nan 8.280 nan 0.000 0.455 46 P HA 0.031 nan 4.420 nan 0.000 0.268 46 P C 0.686 178.010 177.300 0.039 0.000 1.204 46 P CA -0.190 62.958 63.100 0.080 0.000 0.768 46 P CB 0.870 32.623 31.700 0.089 0.000 0.842 47 L N 3.498 124.711 121.223 -0.017 0.000 2.187 47 L HA -0.188 4.169 4.340 0.028 0.000 0.213 47 L C 1.602 178.413 176.870 -0.098 0.000 1.100 47 L CA 1.925 56.724 54.840 -0.068 0.000 0.765 47 L CB -0.925 41.086 42.059 -0.080 0.000 0.904 47 L HN 0.286 nan 8.230 nan 0.000 0.437 48 E N -0.061 120.105 120.200 -0.057 0.000 2.331 48 E HA -0.199 4.168 4.350 0.028 0.000 0.199 48 E C 1.779 178.321 176.600 -0.096 0.000 1.008 48 E CA 1.069 57.428 56.400 -0.069 0.000 0.843 48 E CB -0.217 29.485 29.700 0.003 0.000 0.761 48 E HN 0.603 nan 8.360 nan 0.000 0.507 49 E N -0.878 119.310 120.200 -0.019 0.000 2.489 49 E HA 0.071 4.438 4.350 0.028 0.000 0.193 49 E C -0.303 176.327 176.600 0.050 0.000 1.057 49 E CA -0.080 56.377 56.400 0.095 0.000 0.866 49 E CB 0.254 30.109 29.700 0.257 0.000 0.916 49 E HN 0.127 nan 8.360 nan 0.000 0.500 50 C N 0.012 119.156 119.300 -0.259 0.000 2.561 50 C HA 0.562 5.039 4.460 0.028 0.000 0.319 50 C C -0.734 173.897 174.990 -0.599 0.000 1.198 50 C CA -0.875 58.003 59.018 -0.234 0.000 1.665 50 C CB 0.291 27.924 27.740 -0.177 0.000 2.258 50 C HN 0.212 nan 8.230 nan 0.000 0.493 51 Y N 0.382 120.696 120.300 0.024 0.000 2.504 51 Y HA 0.597 5.164 4.550 0.028 0.000 0.344 51 Y C 0.262 176.148 175.900 -0.023 0.000 1.023 51 Y CA -0.539 57.584 58.100 0.040 0.000 1.020 51 Y CB 1.330 39.831 38.460 0.068 0.000 1.282 51 Y HN 0.830 nan 8.280 nan 0.000 0.454 52 A N 2.128 124.985 122.820 0.062 0.000 2.331 52 A HA 0.714 5.052 4.320 0.028 0.000 0.283 52 A C -1.034 176.604 177.584 0.090 0.000 1.142 52 A CA -0.502 51.454 52.037 -0.135 0.000 0.812 52 A CB 0.351 18.904 19.000 -0.745 0.000 1.074 52 A HN 0.519 nan 8.150 nan 0.000 0.497 53 V N 3.417 123.372 119.914 0.068 0.000 2.409 53 V HA 0.307 4.444 4.120 0.028 0.000 0.290 53 V C -0.822 175.353 176.094 0.134 0.000 1.017 53 V CA -0.193 62.235 62.300 0.214 0.000 0.841 53 V CB 0.692 32.658 31.823 0.238 0.000 1.003 53 V HN 0.762 nan 8.190 nan 0.000 0.426 54 F N 4.960 124.962 119.950 0.087 0.000 2.410 54 F HA 0.567 5.110 4.527 0.027 0.000 0.348 54 F C 0.393 176.207 175.800 0.023 0.000 1.106 54 F CA -0.319 57.733 58.000 0.085 0.000 1.163 54 F CB 1.188 40.277 39.000 0.149 0.000 1.129 54 F HN 0.287 nan 8.300 nan 0.000 0.516 55 I N 3.003 123.634 120.570 0.101 0.000 2.389 55 I HA 0.470 4.657 4.170 0.028 0.000 0.288 55 I C -0.107 176.026 176.117 0.026 0.000 0.999 55 I CA -0.106 61.110 61.300 -0.141 0.000 1.129 55 I CB 1.668 39.562 38.000 -0.177 0.000 1.288 55 I HN 0.577 nan 8.210 nan 0.000 0.444 56 S N 4.401 120.083 115.700 -0.031 0.000 2.714 56 S HA 0.651 5.138 4.470 0.028 0.000 0.280 56 S C -1.915 172.706 174.600 0.034 0.000 1.200 56 S CA -0.608 57.646 58.200 0.089 0.000 0.900 56 S CB 1.614 64.940 63.200 0.210 0.000 1.235 56 S HN 0.875 nan 8.310 nan 0.000 0.512 57 N N 0.025 118.775 118.700 0.083 0.000 3.106 57 N HA 0.276 5.033 4.740 0.028 0.000 0.253 57 N C 0.112 175.663 175.510 0.068 0.000 1.506 57 N CA -0.309 52.778 53.050 0.062 0.000 0.876 57 N CB 0.219 38.746 38.487 0.066 0.000 1.452 57 N HN 0.621 nan 8.380 nan 0.000 0.542 58 E N -0.723 119.504 120.200 0.046 0.000 2.118 58 E HA -0.132 4.235 4.350 0.028 0.000 0.195 58 E C 0.470 177.100 176.600 0.049 0.000 0.992 58 E CA 1.084 57.507 56.400 0.038 0.000 0.804 58 E CB 0.123 29.834 29.700 0.018 0.000 0.741 58 E HN 0.339 nan 8.360 nan 0.000 0.458 59 R N 1.051 121.583 120.500 0.054 0.000 2.310 59 R HA 0.137 4.494 4.340 0.028 0.000 0.202 59 R C 0.319 176.684 176.300 0.108 0.000 0.933 59 R CA 0.133 56.271 56.100 0.063 0.000 1.054 59 R CB -0.374 29.946 30.300 0.033 0.000 0.985 59 R HN 0.156 nan 8.270 nan 0.000 0.489 63 P HA 0.453 nan 4.420 nan 0.000 0.279 63 P C -1.019 176.147 177.300 -0.223 0.000 1.239 63 P CA -0.041 62.834 63.100 -0.375 0.000 0.789 63 P CB 1.401 32.711 31.700 -0.650 0.000 0.933 64 I N 2.565 122.968 120.570 -0.279 0.000 2.499 64 I HA 0.329 4.516 4.170 0.028 0.000 0.288 64 I C 0.368 176.371 176.117 -0.191 0.000 1.048 64 I CA -0.710 60.564 61.300 -0.043 0.000 1.062 64 I CB 1.496 39.584 38.000 0.147 0.000 1.238 64 I HN 0.346 nan 8.210 nan 0.000 0.426 65 W N 4.686 125.954 121.300 -0.053 0.000 2.260 65 W HA 0.265 4.944 4.660 0.031 0.000 0.366 65 W C 0.677 177.153 176.519 -0.072 0.000 1.315 65 W CA -0.533 56.770 57.345 -0.070 0.000 1.458 65 W CB 0.597 30.009 29.460 -0.079 0.000 1.255 65 W HN 0.428 nan 8.180 nan 0.000 0.671 66 K N 0.711 121.223 120.400 0.187 0.000 3.096 66 K HA -0.204 4.133 4.320 0.028 0.000 0.266 66 K C -0.423 176.228 176.600 0.085 0.000 1.043 66 K CA 0.733 57.079 56.287 0.097 0.000 0.758 66 K CB -1.495 31.037 32.500 0.054 0.000 1.260 66 K HN 0.453 nan 8.250 nan 0.000 0.481 67 Q N 0.294 120.131 119.800 0.062 0.000 2.282 67 Q HA 0.229 4.586 4.340 0.028 0.000 0.260 67 Q C 1.374 177.408 176.000 0.056 0.000 0.964 67 Q CA -0.473 55.376 55.803 0.076 0.000 0.880 67 Q CB 1.475 30.254 28.738 0.068 0.000 1.286 67 Q HN 0.112 nan 8.270 nan 0.000 0.445 68 Q N 0.893 120.742 119.800 0.082 0.000 2.226 68 Q HA -0.120 4.237 4.340 0.028 0.000 0.204 68 Q C 1.406 177.432 176.000 0.043 0.000 0.975 68 Q CA 1.387 57.223 55.803 0.055 0.000 0.866 68 Q CB 0.040 28.810 28.738 0.054 0.000 0.915 68 Q HN 0.687 nan 8.270 nan 0.000 0.440 69 A N 0.886 123.737 122.820 0.052 0.000 2.119 69 A HA -0.069 4.268 4.320 0.028 0.000 0.217 69 A C 1.362 178.908 177.584 -0.063 0.000 1.153 69 A CA 0.588 52.623 52.037 -0.004 0.000 0.692 69 A CB 0.063 19.038 19.000 -0.042 0.000 0.799 69 A HN 0.146 nan 8.150 nan 0.000 0.458 70 R N -0.142 120.318 120.500 -0.066 0.000 2.837 70 R HA 0.250 4.607 4.340 0.028 0.000 0.245 70 R C -3.221 173.054 176.300 -0.042 0.000 1.712 70 R CA -1.425 54.630 56.100 -0.076 0.000 1.539 70 R CB 0.897 31.116 30.300 -0.135 0.000 1.490 70 R HN 0.078 nan 8.270 nan 0.000 0.667 71 P HA 0.164 nan 4.420 nan 0.000 0.271 71 P C 0.626 177.929 177.300 0.004 0.000 1.216 71 P CA 0.920 64.021 63.100 0.003 0.000 0.776 71 P CB 1.159 32.863 31.700 0.007 0.000 0.881 72 G N 1.846 110.659 108.800 0.022 0.000 2.267 72 G HA2 -0.251 3.726 3.960 0.028 0.000 0.257 72 G HA3 -0.251 3.726 3.960 0.028 0.000 0.257 72 G C 0.354 175.273 174.900 0.032 0.000 0.998 72 G CA 0.510 45.625 45.100 0.025 0.000 0.620 72 G HN 0.630 nan 8.290 nan 0.000 0.529 73 D N 0.227 120.638 120.400 0.018 0.000 2.997 73 D HA 0.494 5.151 4.640 0.028 0.000 0.362 73 D C 1.089 177.374 176.300 -0.026 0.000 1.298 73 D CA 0.724 54.731 54.000 0.011 0.000 0.756 73 D CB -0.355 40.436 40.800 -0.014 0.000 1.216 73 D HN 0.576 nan 8.370 nan 0.000 0.496 74 G N 1.382 110.190 108.800 0.014 0.000 2.667 74 G HA2 0.375 4.352 3.960 0.028 0.000 0.250 74 G HA3 0.375 4.352 3.960 0.028 0.000 0.250 74 G C -2.203 172.523 174.900 -0.289 0.000 1.212 74 G CA -0.744 44.250 45.100 -0.177 0.000 0.874 74 G HN 0.195 nan 8.290 nan 0.000 0.561 75 P HA 0.367 nan 4.420 nan 0.000 0.283 75 P C -0.570 176.351 177.300 -0.630 0.000 1.271 75 P CA -0.573 61.874 63.100 -1.089 0.000 0.841 75 P CB 1.702 32.332 31.700 -1.785 0.000 1.122 76 V N 2.359 121.936 119.914 -0.562 0.000 2.498 76 V HA 0.142 4.279 4.120 0.028 0.000 0.279 76 V C 0.624 176.335 176.094 -0.638 0.000 1.048 76 V CA -0.376 61.559 62.300 -0.609 0.000 0.967 76 V CB 0.514 31.916 31.823 -0.701 0.000 0.988 76 V HN 0.330 nan 8.190 nan 0.000 0.473 77 I N 4.448 124.664 120.570 -0.590 0.000 2.297 77 I HA 0.299 4.486 4.170 0.028 0.000 0.291 77 I C -0.189 175.712 176.117 -0.360 0.000 1.033 77 I CA -0.503 60.551 61.300 -0.410 0.000 1.253 77 I CB 0.435 38.237 38.000 -0.331 0.000 1.396 77 I HN 0.650 nan 8.210 nan 0.000 0.476 78 W N 4.960 126.178 121.300 -0.137 0.000 2.448 78 W HA 0.227 4.902 4.660 0.025 0.000 0.339 78 W C 1.491 177.997 176.519 -0.021 0.000 1.124 78 W CA -0.649 56.633 57.345 -0.106 0.000 1.262 78 W CB 1.208 30.586 29.460 -0.136 0.000 1.251 78 W HN 0.540 nan 8.180 nan 0.000 0.597 79 D N 0.677 121.270 120.400 0.322 0.000 2.117 79 D HA -0.147 4.510 4.640 0.028 0.000 0.198 79 D C 0.093 176.629 176.300 0.394 0.000 0.982 79 D CA 1.529 55.716 54.000 0.311 0.000 0.828 79 D CB -0.404 40.597 40.800 0.335 0.000 0.967 79 D HN 0.415 nan 8.370 nan 0.000 0.464 80 Y N -2.895 117.549 120.300 0.241 0.000 2.656 80 Y HA 0.669 5.235 4.550 0.027 0.000 0.334 80 Y C -1.400 174.521 175.900 0.034 0.000 1.179 80 Y CA -1.601 56.594 58.100 0.159 0.000 1.050 80 Y CB 0.949 39.529 38.460 0.199 0.000 1.308 80 Y HN -0.030 nan 8.280 nan 0.000 0.456 81 H N 0.222 119.180 119.070 -0.187 0.000 2.930 81 H HA 0.829 5.401 4.556 0.027 0.000 0.371 81 H C -2.039 173.116 175.328 -0.289 0.000 1.169 81 H CA -0.961 54.794 56.048 -0.488 0.000 1.157 81 H CB 2.380 31.804 29.762 -0.564 0.000 1.789 81 H HN 0.771 nan 8.280 nan 0.000 0.547 82 V N 4.777 124.144 119.914 -0.913 0.000 2.656 82 V HA 0.617 4.754 4.120 0.028 0.000 0.307 82 V C -0.377 175.298 176.094 -0.699 0.000 1.051 82 V CA -0.555 61.273 62.300 -0.786 0.000 0.893 82 V CB 1.451 32.700 31.823 -0.956 0.000 0.999 82 V HN 0.739 nan 8.190 nan 0.000 0.426 83 V N 2.509 122.197 119.914 -0.377 0.000 3.141 83 V HA 0.784 4.921 4.120 0.028 0.000 0.312 83 V C -1.006 175.031 176.094 -0.095 0.000 1.157 83 V CA -1.040 61.143 62.300 -0.195 0.000 1.041 83 V CB 2.145 33.889 31.823 -0.132 0.000 1.071 83 V HN 0.784 nan 8.190 nan 0.000 0.441 84 L N 2.029 123.253 121.223 0.002 0.000 2.325 84 L HA 0.814 5.171 4.340 0.028 0.000 0.278 84 L C -0.981 175.958 176.870 0.116 0.000 1.023 84 L CA -0.813 54.043 54.840 0.028 0.000 0.811 84 L CB 1.561 43.608 42.059 -0.020 0.000 1.249 84 L HN 0.880 nan 8.230 nan 0.000 0.431 85 L N 4.499 125.794 121.223 0.119 0.000 2.381 85 L HA 0.461 4.818 4.340 0.028 0.000 0.274 85 L C -1.312 175.686 176.870 0.213 0.000 0.988 85 L CA -0.085 54.833 54.840 0.131 0.000 0.824 85 L CB 1.373 43.401 42.059 -0.052 0.000 1.263 85 L HN 0.690 nan 8.230 nan 0.000 0.410 86 H N 4.829 123.986 119.070 0.146 0.000 2.511 86 H HA 0.516 5.089 4.556 0.028 0.000 0.328 86 H C -1.369 174.018 175.328 0.099 0.000 1.044 86 H CA -0.974 55.141 56.048 0.111 0.000 1.212 86 H CB 1.695 31.544 29.762 0.144 0.000 1.428 86 H HN 0.541 nan 8.280 nan 0.000 0.483 87 V N 6.150 126.043 119.914 -0.035 0.000 2.339 87 V HA 0.022 4.159 4.120 0.028 0.000 0.261 87 V C 0.674 176.544 176.094 -0.374 0.000 1.058 87 V CA -0.317 61.903 62.300 -0.135 0.000 0.897 87 V CB 0.318 32.210 31.823 0.116 0.000 1.052 87 V HN 0.788 nan 8.190 nan 0.000 0.480 88 S N 3.588 118.988 115.700 -0.500 0.000 2.603 88 S HA 0.162 4.649 4.470 0.028 0.000 0.268 88 S C 1.531 176.076 174.600 -0.092 0.000 1.317 88 S CA 0.095 58.053 58.200 -0.402 0.000 1.012 88 S CB 1.445 64.530 63.200 -0.192 0.000 0.926 88 S HN 0.898 nan 8.310 nan 0.000 0.539 89 S N 1.404 117.124 115.700 0.034 0.000 2.447 89 S HA 0.026 4.513 4.470 0.028 0.000 0.233 89 S C 1.787 176.414 174.600 0.045 0.000 1.006 89 S CA 0.661 58.895 58.200 0.058 0.000 0.957 89 S CB -1.233 62.032 63.200 0.108 0.000 0.773 89 S HN 1.096 nan 8.310 nan 0.000 0.507 90 G N 0.648 109.489 108.800 0.068 0.000 2.776 90 G HA2 0.400 4.377 3.960 0.028 0.000 0.209 90 G HA3 0.400 4.377 3.960 0.028 0.000 0.209 90 G C 0.928 175.837 174.900 0.014 0.000 1.145 90 G CA 0.079 45.220 45.100 0.069 0.000 0.791 90 G HN 1.418 nan 8.290 nan 0.000 0.530 91 G N -1.707 107.072 108.800 -0.034 0.000 2.147 91 G HA2 -0.059 3.918 3.960 0.028 0.000 0.128 91 G HA3 -0.059 3.918 3.960 0.028 0.000 0.128 91 G C -0.316 174.502 174.900 -0.138 0.000 1.026 91 G CA 0.041 45.096 45.100 -0.075 0.000 0.693 91 G HN 0.693 nan 8.290 nan 0.000 0.499 92 Q N -0.124 119.572 119.800 -0.173 0.000 2.378 92 Q HA 0.596 4.953 4.340 0.028 0.000 0.262 92 Q C -0.598 175.167 176.000 -0.392 0.000 0.978 92 Q CA -0.357 55.259 55.803 -0.312 0.000 0.918 92 Q CB 1.554 30.080 28.738 -0.352 0.000 1.415 92 Q HN 0.237 nan 8.270 nan 0.000 0.409 93 S N 2.185 117.600 115.700 -0.474 0.000 2.654 93 S HA 0.756 5.243 4.470 0.028 0.000 0.283 93 S C -1.144 173.097 174.600 -0.598 0.000 1.180 93 S CA -0.317 57.638 58.200 -0.410 0.000 1.021 93 S CB 0.536 63.477 63.200 -0.431 0.000 1.018 93 S HN 0.402 nan 8.310 nan 0.000 0.532 94 F N 0.977 120.823 119.950 -0.174 0.000 2.576 94 F HA 0.540 5.083 4.527 0.028 0.000 0.313 94 F C -0.296 175.482 175.800 -0.037 0.000 1.078 94 F CA -0.940 56.967 58.000 -0.155 0.000 0.921 94 F CB 1.173 39.993 39.000 -0.300 0.000 1.232 94 F HN 0.225 nan 8.300 nan 0.000 0.459 95 I N 2.754 123.339 120.570 0.024 0.000 2.377 95 I HA 0.232 4.419 4.170 0.028 0.000 0.293 95 I C -1.056 174.938 176.117 -0.205 0.000 0.987 95 I CA -0.893 60.353 61.300 -0.089 0.000 1.185 95 I CB 1.381 39.116 38.000 -0.441 0.000 1.341 95 I HN 0.556 nan 8.210 nan 0.000 0.455 96 Y N 3.688 123.902 120.300 -0.143 0.000 2.491 96 Y HA 0.279 4.846 4.550 0.028 0.000 0.334 96 Y C 0.012 175.984 175.900 0.121 0.000 0.969 96 Y CA -0.648 57.347 58.100 -0.175 0.000 1.241 96 Y CB 1.008 39.323 38.460 -0.241 0.000 1.105 96 Y HN 0.411 nan 8.280 nan 0.000 0.503 97 D N 3.909 124.540 120.400 0.385 0.000 2.440 97 D HA 0.225 4.882 4.640 0.028 0.000 0.252 97 D C 0.333 176.880 176.300 0.411 0.000 1.180 97 D CA -0.289 53.921 54.000 0.349 0.000 0.894 97 D CB 1.122 42.084 40.800 0.270 0.000 1.111 97 D HN 0.541 nan 8.370 nan 0.000 0.544 98 L N 2.019 123.398 121.223 0.260 0.000 2.349 98 L HA -0.063 4.294 4.340 0.028 0.000 0.220 98 L C 1.161 178.001 176.870 -0.051 0.000 1.130 98 L CA 0.901 55.671 54.840 -0.117 0.000 0.791 98 L CB 0.085 42.072 42.059 -0.121 0.000 0.918 98 L HN 0.376 nan 8.230 nan 0.000 0.444 99 D N -1.416 119.092 120.400 0.181 0.000 2.349 99 D HA 0.010 4.667 4.640 0.028 0.000 0.214 99 D C 0.904 177.315 176.300 0.184 0.000 1.063 99 D CA 0.298 54.413 54.000 0.192 0.000 0.847 99 D CB 0.389 41.359 40.800 0.283 0.000 0.933 99 D HN 0.087 nan 8.370 nan 0.000 0.513 100 T N 0.098 114.789 114.554 0.229 0.000 2.913 100 T HA 0.187 4.554 4.350 0.028 0.000 0.287 100 T C 1.612 176.400 174.700 0.147 0.000 1.008 100 T CA -0.558 61.681 62.100 0.233 0.000 1.067 100 T CB 1.671 70.770 68.868 0.385 0.000 0.996 100 T HN -0.093 nan 8.240 nan 0.000 0.513 101 V N 3.625 123.608 119.914 0.115 0.000 3.461 101 V HA 0.351 4.488 4.120 0.028 0.000 0.267 101 V C 1.072 177.221 176.094 0.092 0.000 1.186 101 V CA 0.430 62.779 62.300 0.081 0.000 1.154 101 V CB -1.113 30.743 31.823 0.055 0.000 0.802 101 V HN 0.655 nan 8.190 nan 0.000 0.474 102 L N 0.636 121.935 121.223 0.125 0.000 2.474 102 L HA 0.314 4.671 4.340 0.028 0.000 0.259 102 L C -1.760 175.199 176.870 0.148 0.000 1.232 102 L CA -1.586 53.331 54.840 0.128 0.000 0.821 102 L CB -0.351 41.805 42.059 0.162 0.000 1.108 102 L HN 0.095 nan 8.230 nan 0.000 0.495 103 P HA -0.035 nan 4.420 nan 0.000 0.269 103 P C -1.183 176.216 177.300 0.165 0.000 1.217 103 P CA 0.185 63.360 63.100 0.126 0.000 0.783 103 P CB 0.296 32.047 31.700 0.086 0.000 0.898 104 F N 3.765 123.709 119.950 -0.010 0.000 2.430 104 F HA 0.432 4.977 4.527 0.030 0.000 0.362 104 F C -2.312 173.426 175.800 -0.104 0.000 1.103 104 F CA -2.504 55.462 58.000 -0.056 0.000 1.045 104 F CB 0.941 39.935 39.000 -0.010 0.000 1.276 104 F HN 0.187 nan 8.300 nan 0.000 0.444 105 P HA 0.293 nan 4.420 nan 0.000 0.278 105 P C -1.281 175.885 177.300 -0.222 0.000 1.266 105 P CA -0.423 62.172 63.100 -0.841 0.000 0.807 105 P CB 1.837 32.638 31.700 -1.498 0.000 1.094 106 C N 1.293 120.525 119.300 -0.114 0.000 2.455 106 C HA 0.486 4.963 4.460 0.028 0.000 0.320 106 C C 0.349 175.376 174.990 0.062 0.000 1.226 106 C CA -0.850 58.202 59.018 0.056 0.000 1.569 106 C CB -0.501 27.315 27.740 0.126 0.000 2.200 106 C HN 0.527 nan 8.230 nan 0.000 0.491 107 L N 5.365 126.579 121.223 -0.016 0.000 2.559 107 L HA 0.038 4.395 4.340 0.028 0.000 0.282 107 L C 1.202 177.972 176.870 -0.167 0.000 1.232 107 L CA 0.250 54.893 54.840 -0.328 0.000 0.885 107 L CB 0.227 42.131 42.059 -0.259 0.000 1.131 107 L HN 0.871 nan 8.230 nan 0.000 0.498 108 F N 2.102 121.826 119.950 -0.376 0.000 2.091 108 F HA -0.284 4.260 4.527 0.028 0.000 0.299 108 F C 1.975 177.716 175.800 -0.098 0.000 1.103 108 F CA 2.057 59.935 58.000 -0.205 0.000 1.228 108 F CB 0.047 38.868 39.000 -0.298 0.000 0.984 108 F HN 0.627 nan 8.300 nan 0.000 0.477 109 D N -0.580 119.829 120.400 0.015 0.000 2.144 109 D HA -0.132 4.525 4.640 0.028 0.000 0.199 109 D C 2.315 178.553 176.300 -0.104 0.000 0.984 109 D CA 1.814 55.794 54.000 -0.034 0.000 0.834 109 D CB -0.623 40.170 40.800 -0.010 0.000 0.955 109 D HN 0.303 nan 8.370 nan 0.000 0.465 110 T N -0.169 114.336 114.554 -0.081 0.000 2.777 110 T HA -0.165 4.202 4.350 0.028 0.000 0.266 110 T C 1.778 176.443 174.700 -0.059 0.000 1.040 110 T CA 0.698 62.762 62.100 -0.059 0.000 1.141 110 T CB -0.407 68.444 68.868 -0.028 0.000 0.868 110 T HN 0.181 nan 8.240 nan 0.000 0.444 111 Y N 1.681 121.883 120.300 -0.164 0.000 2.145 111 Y HA -0.164 4.402 4.550 0.028 0.000 0.286 111 Y C 2.356 178.162 175.900 -0.156 0.000 1.145 111 Y CA 0.943 58.963 58.100 -0.134 0.000 1.148 111 Y CB -0.507 37.864 38.460 -0.148 0.000 0.981 111 Y HN -0.046 nan 8.280 nan 0.000 0.507 112 V N 0.292 120.086 119.914 -0.200 0.000 2.343 112 V HA -0.291 3.846 4.120 0.028 0.000 0.247 112 V C 2.049 178.061 176.094 -0.136 0.000 1.051 112 V CA 2.303 64.488 62.300 -0.191 0.000 1.036 112 V CB -0.559 31.061 31.823 -0.339 0.000 0.654 112 V HN 0.416 nan 8.190 nan 0.000 0.451 113 E N -0.293 119.823 120.200 -0.139 0.000 2.072 113 E HA -0.189 4.178 4.350 0.028 0.000 0.191 113 E C 1.749 178.255 176.600 -0.157 0.000 0.985 113 E CA 1.493 57.820 56.400 -0.122 0.000 0.801 113 E CB -0.035 29.606 29.700 -0.099 0.000 0.750 113 E HN 0.591 nan 8.360 nan 0.000 0.452 114 D N -0.955 119.344 120.400 -0.167 0.000 2.394 114 D HA 0.105 4.762 4.640 0.028 0.000 0.226 114 D C 1.510 177.712 176.300 -0.164 0.000 0.990 114 D CA 0.820 54.720 54.000 -0.167 0.000 0.902 114 D CB 0.136 40.866 40.800 -0.116 0.000 1.038 114 D HN 0.105 nan 8.370 nan 0.000 0.499 115 A N 0.496 123.155 122.820 -0.268 0.000 1.956 115 A HA 0.062 4.399 4.320 0.028 0.000 0.212 115 A C 1.912 179.502 177.584 0.010 0.000 1.188 115 A CA 0.527 52.414 52.037 -0.250 0.000 0.675 115 A CB -0.020 18.422 19.000 -0.930 0.000 0.845 115 A HN 0.037 nan 8.150 nan 0.000 0.455 116 I N -0.955 119.587 120.570 -0.047 0.000 2.385 116 I HA 0.078 4.265 4.170 0.028 0.000 0.244 116 I C 0.449 176.664 176.117 0.164 0.000 1.089 116 I CA 0.969 62.379 61.300 0.183 0.000 1.410 116 I CB -1.289 36.850 38.000 0.232 0.000 1.117 116 I HN 0.324 nan 8.210 nan 0.000 0.429 117 K N 0.072 120.455 120.400 -0.029 0.000 1.399 117 K HA -0.176 4.161 4.320 0.028 0.000 0.763 117 K C 0.205 176.793 176.600 -0.019 0.000 2.532 117 K CA 0.359 56.556 56.287 -0.150 0.000 1.659 117 K CB -0.911 31.283 32.500 -0.511 0.000 2.789 117 K HN 0.261 nan 8.250 nan 0.000 0.162 118 S N 0.075 115.746 115.700 -0.049 0.000 2.562 118 S HA 0.022 4.509 4.470 0.028 0.000 0.281 118 S C 0.519 175.167 174.600 0.080 0.000 1.333 118 S CA -0.212 58.003 58.200 0.026 0.000 1.052 118 S CB 0.582 63.782 63.200 -0.000 0.000 0.884 118 S HN 0.462 nan 8.310 nan 0.000 0.506 119 D N 2.395 122.869 120.400 0.124 0.000 2.355 119 D HA 0.040 4.697 4.640 0.028 0.000 0.218 119 D C 0.999 177.366 176.300 0.111 0.000 1.004 119 D CA 0.323 54.410 54.000 0.146 0.000 0.880 119 D CB -0.030 40.870 40.800 0.166 0.000 0.911 119 D HN 0.562 nan 8.370 nan 0.000 0.528 120 D N 0.625 121.074 120.400 0.081 0.000 2.133 120 D HA -0.133 4.524 4.640 0.028 0.000 0.195 120 D C 0.839 177.179 176.300 0.068 0.000 0.997 120 D CA 1.118 55.156 54.000 0.064 0.000 0.840 120 D CB 0.082 40.908 40.800 0.044 0.000 0.947 120 D HN 0.220 nan 8.370 nan 0.000 0.452 121 D N -0.496 119.950 120.400 0.076 0.000 2.501 121 D HA 0.168 4.825 4.640 0.028 0.000 0.224 121 D C 0.349 176.730 176.300 0.135 0.000 1.202 121 D CA -0.212 53.840 54.000 0.087 0.000 0.829 121 D CB 1.028 41.865 40.800 0.063 0.000 1.023 121 D HN 0.218 nan 8.370 nan 0.000 0.499 122 I N 1.275 121.942 120.570 0.163 0.000 2.474 122 I HA 0.016 4.203 4.170 0.028 0.000 0.287 122 I C 0.760 177.024 176.117 0.245 0.000 1.048 122 I CA -0.638 60.808 61.300 0.244 0.000 1.383 122 I CB 0.705 38.870 38.000 0.274 0.000 1.412 122 I HN -0.055 nan 8.210 nan 0.000 0.531 123 H N 9.028 128.245 119.070 0.244 0.000 3.125 123 H HA -0.009 4.564 4.556 0.028 0.000 0.310 123 H C -1.920 173.457 175.328 0.081 0.000 0.980 123 H CA -0.823 55.316 56.048 0.151 0.000 1.422 123 H CB 0.758 30.620 29.762 0.168 0.000 1.432 123 H HN 0.299 nan 8.280 nan 0.000 0.577 124 P HA -0.199 nan 4.420 nan 0.000 0.217 124 P C 0.815 177.931 177.300 -0.307 0.000 1.148 124 P CA 1.729 64.639 63.100 -0.318 0.000 0.834 124 P CB 0.175 31.706 31.700 -0.282 0.000 0.783 125 Q N -2.620 116.838 119.800 -0.570 0.000 2.488 125 Q HA -0.014 4.343 4.340 0.028 0.000 0.211 125 Q C 0.748 176.632 176.000 -0.193 0.000 0.967 125 Q CA 0.674 56.278 55.803 -0.332 0.000 0.926 125 Q CB -0.244 28.294 28.738 -0.333 0.000 0.992 125 Q HN 0.310 nan 8.270 nan 0.000 0.506 126 F N 0.142 120.128 119.950 0.060 0.000 2.695 126 F HA 0.200 4.743 4.527 0.028 0.000 0.303 126 F C 0.644 176.488 175.800 0.074 0.000 1.091 126 F CA -0.292 57.760 58.000 0.087 0.000 1.300 126 F CB 0.193 39.268 39.000 0.125 0.000 1.071 126 F HN -0.179 nan 8.300 nan 0.000 0.578 127 R N 0.399 121.015 120.500 0.193 0.000 2.641 127 R HA 0.362 4.719 4.340 0.028 0.000 0.269 127 R C -0.001 176.376 176.300 0.129 0.000 1.074 127 R CA -0.425 55.775 56.100 0.166 0.000 1.133 127 R CB 0.534 30.904 30.300 0.117 0.000 1.029 127 R HN -0.135 nan 8.270 nan 0.000 0.488 128 R N 1.367 121.944 120.500 0.129 0.000 2.368 128 R HA 0.291 4.648 4.340 0.028 0.000 0.302 128 R C -0.385 175.883 176.300 -0.053 0.000 1.002 128 R CA -0.192 55.896 56.100 -0.019 0.000 0.929 128 R CB 1.085 31.357 30.300 -0.046 0.000 1.073 128 R HN 0.420 nan 8.270 nan 0.000 0.464 129 K N 1.905 122.169 120.400 -0.226 0.000 2.295 129 K HA 0.540 4.877 4.320 0.028 0.000 0.239 129 K C -0.972 175.343 176.600 -0.476 0.000 0.991 129 K CA -0.652 55.570 56.287 -0.109 0.000 0.845 129 K CB 1.704 34.224 32.500 0.034 0.000 1.197 129 K HN 0.280 nan 8.250 nan 0.000 0.441 130 F N 0.869 120.856 119.950 0.061 0.000 2.536 130 F HA 0.371 4.915 4.527 0.029 0.000 0.322 130 F C -0.026 175.879 175.800 0.176 0.000 1.144 130 F CA -0.805 57.188 58.000 -0.011 0.000 0.924 130 F CB 1.856 40.599 39.000 -0.428 0.000 1.181 130 F HN 0.213 nan 8.300 nan 0.000 0.438 131 R N 3.247 123.942 120.500 0.325 0.000 2.229 131 R HA 0.717 5.074 4.340 0.028 0.000 0.332 131 R C -1.781 174.773 176.300 0.423 0.000 0.989 131 R CA -0.426 55.871 56.100 0.328 0.000 0.842 131 R CB 1.216 31.646 30.300 0.216 0.000 1.119 131 R HN 0.554 nan 8.270 nan 0.000 0.456 132 V N 7.138 127.340 119.914 0.481 0.000 2.347 132 V HA 0.395 4.532 4.120 0.028 0.000 0.280 132 V C -0.333 176.047 176.094 0.476 0.000 1.021 132 V CA -0.677 61.926 62.300 0.505 0.000 0.847 132 V CB 1.355 33.544 31.823 0.610 0.000 0.990 132 V HN 0.646 nan 8.190 nan 0.000 0.444 133 I N 3.868 124.719 120.570 0.469 0.000 2.406 133 I HA 0.411 4.598 4.170 0.028 0.000 0.290 133 I C 0.305 176.694 176.117 0.452 0.000 0.999 133 I CA -0.126 61.447 61.300 0.456 0.000 1.124 133 I CB 1.499 39.785 38.000 0.478 0.000 1.289 133 I HN 0.497 nan 8.210 nan 0.000 0.441 134 C N 4.304 123.852 119.300 0.414 0.000 2.563 134 C HA 0.130 4.607 4.460 0.028 0.000 0.411 134 C C 2.072 177.102 174.990 0.067 0.000 1.386 134 C CA 0.219 59.318 59.018 0.135 0.000 1.703 134 C CB -0.236 27.575 27.740 0.118 0.000 2.596 134 C HN 1.006 nan 8.230 nan 0.000 0.605 135 A N 2.868 125.630 122.820 -0.096 0.000 1.940 135 A HA -0.185 4.152 4.320 0.028 0.000 0.219 135 A C 2.021 179.597 177.584 -0.013 0.000 1.176 135 A CA 2.127 54.144 52.037 -0.034 0.000 0.631 135 A CB -0.434 18.492 19.000 -0.122 0.000 0.814 135 A HN 0.975 nan 8.150 nan 0.000 0.446 136 D N -0.407 119.969 120.400 -0.040 0.000 2.144 136 D HA -0.139 4.518 4.640 0.028 0.000 0.199 136 D C 1.950 178.249 176.300 -0.002 0.000 0.984 136 D CA 1.671 55.649 54.000 -0.037 0.000 0.834 136 D CB -0.912 39.869 40.800 -0.032 0.000 0.955 136 D HN 0.345 nan 8.370 nan 0.000 0.465 137 S N -1.336 114.396 115.700 0.054 0.000 2.383 137 S HA -0.187 4.300 4.470 0.028 0.000 0.227 137 S C 1.868 176.515 174.600 0.077 0.000 1.026 137 S CA 0.534 58.764 58.200 0.050 0.000 0.981 137 S CB -0.700 62.579 63.200 0.132 0.000 0.818 137 S HN 0.349 nan 8.310 nan 0.000 0.472 138 Y N 2.100 122.424 120.300 0.040 0.000 2.145 138 Y HA -0.018 4.548 4.550 0.028 0.000 0.286 138 Y C 1.931 177.865 175.900 0.056 0.000 1.145 138 Y CA 1.601 59.755 58.100 0.090 0.000 1.148 138 Y CB -0.591 37.915 38.460 0.076 0.000 0.981 138 Y HN 0.248 nan 8.280 nan 0.000 0.507 139 L N 0.105 121.271 121.223 -0.095 0.000 2.083 139 L HA -0.250 4.107 4.340 0.028 0.000 0.209 139 L C 2.580 179.443 176.870 -0.012 0.000 1.083 139 L CA 1.923 56.619 54.840 -0.240 0.000 0.752 139 L CB -0.546 41.276 42.059 -0.395 0.000 0.899 139 L HN 0.154 nan 8.230 nan 0.000 0.433 140 K N 0.355 120.729 120.400 -0.044 0.000 2.097 140 K HA -0.129 4.208 4.320 0.028 0.000 0.205 140 K C 1.423 177.973 176.600 -0.084 0.000 1.050 140 K CA 1.770 58.031 56.287 -0.044 0.000 0.938 140 K CB 0.122 32.586 32.500 -0.060 0.000 0.718 140 K HN 0.389 nan 8.250 nan 0.000 0.442 141 N N -1.312 117.276 118.700 -0.187 0.000 2.332 141 N HA 0.059 4.816 4.740 0.028 0.000 0.190 141 N C -0.361 175.024 175.510 -0.209 0.000 1.117 141 N CA -0.463 52.331 53.050 -0.426 0.000 0.883 141 N CB 0.365 38.083 38.487 -1.283 0.000 1.089 141 N HN -0.015 nan 8.380 nan 0.000 0.480 142 F N 2.302 122.102 119.950 -0.251 0.000 2.518 142 F HA 0.465 5.008 4.527 0.027 0.000 0.359 142 F C -0.141 175.535 175.800 -0.206 0.000 1.118 142 F CA -0.732 57.050 58.000 -0.363 0.000 1.287 142 F CB 0.460 38.965 39.000 -0.825 0.000 1.132 142 F HN -0.123 nan 8.300 nan 0.000 0.587 143 A N 4.008 126.159 122.820 -1.114 0.000 2.459 143 A HA 0.598 4.936 4.320 0.028 0.000 0.296 143 A C -1.257 175.735 177.584 -0.987 0.000 1.039 143 A CA -0.423 51.120 52.037 -0.823 0.000 0.698 143 A CB 1.487 20.286 19.000 -0.335 0.000 1.261 143 A HN 0.788 nan 8.150 nan 0.000 0.405 144 S N 0.927 116.253 115.700 -0.624 0.000 2.619 144 S HA 0.499 4.986 4.470 0.028 0.000 0.280 144 S C -0.465 174.102 174.600 -0.053 0.000 1.150 144 S CA -0.050 57.989 58.200 -0.269 0.000 0.978 144 S CB 1.236 64.408 63.200 -0.045 0.000 1.041 144 S HN 0.848 nan 8.310 nan 0.000 0.485 145 D N 3.443 123.859 120.400 0.027 0.000 2.328 145 D HA 0.141 4.798 4.640 0.028 0.000 0.221 145 D C 0.743 177.168 176.300 0.207 0.000 1.072 145 D CA -0.140 53.910 54.000 0.083 0.000 0.850 145 D CB -0.246 40.590 40.800 0.059 0.000 0.922 145 D HN 0.718 nan 8.370 nan 0.000 0.516 146 R N -0.856 119.837 120.500 0.323 0.000 3.954 146 R HA -0.211 4.147 4.340 0.028 0.000 0.422 146 R C 1.387 177.935 176.300 0.415 0.000 1.091 146 R CA 1.044 57.432 56.100 0.479 0.000 1.168 146 R CB -2.737 27.827 30.300 0.440 0.000 1.752 146 R HN 0.391 nan 8.270 nan 0.000 0.547 147 S N 0.720 116.614 115.700 0.323 0.000 2.442 147 S HA -0.140 4.347 4.470 0.028 0.000 0.236 147 S C 1.206 175.870 174.600 0.107 0.000 1.007 147 S CA 0.892 59.179 58.200 0.144 0.000 0.965 147 S CB -0.536 62.724 63.200 0.100 0.000 0.773 147 S HN 0.610 nan 8.310 nan 0.000 0.504 151 D N 0.678 120.936 120.400 -0.237 0.000 2.447 151 D HA 0.140 4.797 4.640 0.028 0.000 0.265 151 D C 0.764 176.988 176.300 -0.126 0.000 1.250 151 D CA -0.150 53.771 54.000 -0.131 0.000 1.046 151 D CB 0.420 41.172 40.800 -0.080 0.000 1.095 151 D HN 0.277 nan 8.370 nan 0.000 0.555 152 S N -0.823 114.831 115.700 -0.078 0.000 2.420 152 S HA -0.182 4.305 4.470 0.028 0.000 0.237 152 S C 1.941 176.499 174.600 -0.070 0.000 1.023 152 S CA 1.263 59.425 58.200 -0.063 0.000 0.991 152 S CB -0.458 62.719 63.200 -0.039 0.000 0.792 152 S HN 0.480 nan 8.310 nan 0.000 0.488 153 S N 0.539 116.192 115.700 -0.078 0.000 2.368 153 S HA 0.108 4.595 4.470 0.028 0.000 0.224 153 S C 1.215 175.773 174.600 -0.069 0.000 1.029 153 S CA 0.985 59.146 58.200 -0.064 0.000 0.988 153 S CB -0.194 62.975 63.200 -0.051 0.000 0.838 153 S HN 0.619 nan 8.310 nan 0.000 0.462 154 G N 2.565 111.304 108.800 -0.102 0.000 2.744 154 G HA2 0.493 4.470 3.960 0.028 0.000 0.309 154 G HA3 0.493 4.470 3.960 0.028 0.000 0.309 154 G C -0.841 173.908 174.900 -0.252 0.000 1.328 154 G CA -0.596 44.401 45.100 -0.173 0.000 1.034 154 G HN 0.106 nan 8.290 nan 0.000 0.518 155 N N 0.956 119.531 118.700 -0.208 0.000 2.489 155 N HA 0.353 5.110 4.740 0.028 0.000 0.284 155 N C -0.592 174.767 175.510 -0.252 0.000 1.158 155 N CA -0.401 52.544 53.050 -0.176 0.000 0.965 155 N CB 1.367 39.832 38.487 -0.036 0.000 1.195 155 N HN 0.464 nan 8.380 nan 0.000 0.506 156 W N 1.034 122.337 121.300 0.006 0.000 2.304 156 W HA 0.265 4.924 4.660 -0.002 0.000 0.313 156 W C 1.685 178.213 176.519 0.015 0.000 1.323 156 W CA -0.522 56.832 57.345 0.014 0.000 1.223 156 W CB 0.672 30.147 29.460 0.025 0.000 1.237 156 W HN 0.395 nan 8.180 nan 0.000 0.535 157 R N 1.170 121.800 120.500 0.216 0.000 2.081 157 R HA -0.080 4.277 4.340 0.028 0.000 0.235 157 R C 0.123 176.517 176.300 0.158 0.000 1.131 157 R CA 1.007 57.184 56.100 0.129 0.000 0.960 157 R CB 0.004 30.343 30.300 0.065 0.000 0.856 157 R HN 0.378 nan 8.270 nan 0.000 0.436 158 E N -0.192 120.146 120.200 0.230 0.000 2.340 158 E HA 0.302 4.669 4.350 0.028 0.000 0.273 158 E C -2.686 174.077 176.600 0.272 0.000 0.891 158 E CA -2.580 53.952 56.400 0.220 0.000 0.757 158 E CB 1.910 31.727 29.700 0.195 0.000 1.231 158 E HN -0.123 nan 8.360 nan 0.000 0.439 159 P HA 0.136 nan 4.420 nan 0.000 0.267 159 P C -2.390 174.734 177.300 -0.293 0.000 1.209 159 P CA -0.967 62.075 63.100 -0.097 0.000 0.763 159 P CB -0.427 31.210 31.700 -0.104 0.000 0.816 160 P HA 0.257 nan 4.420 nan 0.000 0.272 160 P C -2.488 174.282 177.300 -0.884 0.000 1.230 160 P CA -1.676 60.808 63.100 -1.026 0.000 0.788 160 P CB -0.898 30.095 31.700 -1.178 0.000 0.949 161 P HA 0.093 nan 4.420 nan 0.000 0.269 161 P C -1.587 175.253 177.300 -0.766 0.000 1.215 161 P CA -0.912 61.678 63.100 -0.850 0.000 0.780 161 P CB -0.584 30.424 31.700 -1.153 0.000 0.898 162 P HA -0.033 nan 4.420 nan 0.000 0.235 162 P C -0.015 177.123 177.300 -0.270 0.000 1.177 162 P CA 0.785 63.683 63.100 -0.336 0.000 0.785 162 P CB -0.075 31.525 31.700 -0.166 0.000 0.885 163 Y N -0.231 119.989 120.300 -0.133 0.000 2.298 163 Y HA 0.666 5.236 4.550 0.034 0.000 0.329 163 Y C -2.247 173.580 175.900 -0.122 0.000 1.293 163 Y CA -3.804 54.236 58.100 -0.100 0.000 1.388 163 Y CB -1.791 36.626 38.460 -0.072 0.000 1.309 163 Y HN -0.261 nan 8.280 nan 0.000 0.544 164 P HA 0.046 nan 4.420 nan 0.000 0.268 164 P C -0.568 176.741 177.300 0.016 0.000 1.208 164 P CA -0.397 62.711 63.100 0.014 0.000 0.777 164 P CB 0.360 32.077 31.700 0.027 0.000 0.875 165 C N 2.539 121.806 119.300 -0.055 0.000 2.597 165 C HA 0.018 4.495 4.460 0.028 0.000 0.412 165 C C 1.149 176.081 174.990 -0.097 0.000 1.348 165 C CA 0.063 59.042 59.018 -0.065 0.000 1.769 165 C CB -1.219 26.492 27.740 -0.047 0.000 2.641 165 C HN 0.434 nan 8.230 nan 0.000 0.612 166 I N 4.034 124.497 120.570 -0.178 0.000 2.452 166 I HA 0.211 4.398 4.170 0.028 0.000 0.287 166 I C 0.551 176.524 176.117 -0.239 0.000 1.079 166 I CA 0.867 61.965 61.300 -0.337 0.000 1.387 166 I CB 0.025 37.664 38.000 -0.602 0.000 1.404 166 I HN 0.763 nan 8.210 nan 0.000 0.522 167 E N 4.131 124.235 120.200 -0.160 0.000 2.429 167 E HA 0.726 5.093 4.350 0.028 0.000 0.276 167 E C -1.017 175.546 176.600 -0.061 0.000 0.953 167 E CA -0.991 55.340 56.400 -0.115 0.000 0.787 167 E CB 2.094 31.750 29.700 -0.074 0.000 1.307 167 E HN 0.493 nan 8.360 nan 0.000 0.458 168 T N -2.802 111.725 114.554 -0.045 0.000 2.858 168 T HA 0.513 4.880 4.350 0.028 0.000 0.285 168 T C 1.015 175.717 174.700 0.004 0.000 1.052 168 T CA -0.338 61.758 62.100 -0.008 0.000 1.009 168 T CB 1.202 70.064 68.868 -0.008 0.000 1.241 168 T HN 0.575 nan 8.240 nan 0.000 0.542 169 G N -0.274 108.536 108.800 0.018 0.000 2.443 169 G HA2 -0.045 3.932 3.960 0.028 0.000 0.219 169 G HA3 -0.045 3.932 3.960 0.028 0.000 0.219 169 G C 0.862 175.780 174.900 0.031 0.000 1.131 169 G CA 0.521 45.635 45.100 0.023 0.000 0.775 169 G HN 0.740 nan 8.290 nan 0.000 0.547 170 D N -0.953 119.473 120.400 0.044 0.000 2.327 170 D HA 0.190 4.847 4.640 0.028 0.000 0.205 170 D C 0.657 176.993 176.300 0.060 0.000 0.989 170 D CA 0.507 54.546 54.000 0.065 0.000 0.873 170 D CB 0.654 41.520 40.800 0.111 0.000 0.955 170 D HN 0.213 nan 8.370 nan 0.000 0.515 171 S N -0.782 114.940 115.700 0.037 0.000 2.535 171 S HA 0.419 4.906 4.470 0.028 0.000 0.272 171 S C -1.013 173.574 174.600 -0.022 0.000 1.149 171 S CA -0.802 57.411 58.200 0.022 0.000 0.888 171 S CB 1.345 64.578 63.200 0.055 0.000 1.110 171 S HN -0.201 nan 8.310 nan 0.000 0.463 175 L N 1.064 122.304 121.223 0.030 0.000 2.051 175 L HA -0.026 4.331 4.340 0.028 0.000 0.214 175 L C 1.307 178.245 176.870 0.113 0.000 1.076 175 L CA 2.079 56.996 54.840 0.129 0.000 0.758 175 L CB -0.803 41.216 42.059 -0.066 0.000 0.890 175 L HN 0.241 nan 8.230 nan 0.000 0.433 176 N N 0.054 118.770 118.700 0.027 0.000 2.289 176 N HA -0.165 4.592 4.740 0.028 0.000 0.184 176 N C 1.314 176.823 175.510 -0.003 0.000 1.016 176 N CA 1.411 54.459 53.050 -0.004 0.000 0.872 176 N CB -0.447 38.037 38.487 -0.005 0.000 0.973 176 N HN 0.493 nan 8.380 nan 0.000 0.433 177 D N -0.786 119.632 120.400 0.029 0.000 2.348 177 D HA -0.018 4.639 4.640 0.028 0.000 0.216 177 D C 1.288 177.432 176.300 -0.259 0.000 0.970 177 D CA 0.445 54.385 54.000 -0.101 0.000 0.889 177 D CB -0.116 40.615 40.800 -0.115 0.000 0.912 177 D HN 0.315 nan 8.370 nan 0.000 0.524 178 F N 0.072 119.923 119.950 -0.164 0.000 2.437 178 F HA 0.210 4.755 4.527 0.029 0.000 0.288 178 F C 2.260 177.730 175.800 -0.550 0.000 1.085 178 F CA 0.023 57.710 58.000 -0.522 0.000 1.430 178 F CB -0.044 38.341 39.000 -1.024 0.000 1.120 178 F HN -0.152 nan 8.300 nan 0.000 0.556 179 I N -0.785 119.706 120.570 -0.131 0.000 2.394 179 I HA -0.205 3.982 4.170 0.028 0.000 0.251 179 I C 1.791 177.922 176.117 0.023 0.000 1.136 179 I CA 0.455 61.755 61.300 -0.001 0.000 1.425 179 I CB -0.447 37.497 38.000 -0.093 0.000 1.079 179 I HN 0.048 nan 8.210 nan 0.000 0.425 183 P HA -0.094 nan 4.420 nan 0.000 0.221 183 P C 0.809 178.052 177.300 -0.094 0.000 1.145 183 P CA 0.745 63.799 63.100 -0.077 0.000 0.795 183 P CB 0.413 32.071 31.700 -0.071 0.000 0.775 184 K N -0.670 119.674 120.400 -0.092 0.000 2.432 184 K HA 0.107 4.444 4.320 0.028 0.000 0.196 184 K C 0.619 177.130 176.600 -0.149 0.000 1.038 184 K CA 0.177 56.400 56.287 -0.106 0.000 0.986 184 K CB 0.168 32.618 32.500 -0.084 0.000 0.782 184 K HN 0.050 nan 8.250 nan 0.000 0.485 185 V N 0.702 120.519 119.914 -0.162 0.000 2.532 185 V HA 0.453 4.590 4.120 0.028 0.000 0.295 185 V C 0.761 176.671 176.094 -0.307 0.000 1.041 185 V CA -0.069 62.100 62.300 -0.217 0.000 0.926 185 V CB 0.999 32.722 31.823 -0.167 0.000 0.992 185 V HN 0.638 nan 8.190 nan 0.000 0.457 186 G N 3.502 112.017 108.800 -0.476 0.000 2.598 186 G HA2 -0.206 3.771 3.960 0.028 0.000 0.244 186 G HA3 -0.206 3.771 3.960 0.028 0.000 0.244 186 G C -0.604 173.897 174.900 -0.666 0.000 1.302 186 G CA 0.013 44.711 45.100 -0.669 0.000 0.903 186 G HN 0.669 nan 8.290 nan 0.000 0.575 187 W N 0.633 121.732 121.300 -0.334 0.000 2.647 187 W HA 0.555 5.232 4.660 0.028 0.000 0.353 187 W C 0.871 177.365 176.519 -0.041 0.000 1.080 187 W CA 0.620 57.889 57.345 -0.127 0.000 1.208 187 W CB 1.166 30.609 29.460 -0.028 0.000 1.396 187 W HN 2.150 nan 8.180 nan 0.000 0.573 188 G N 0.452 109.430 108.800 0.297 0.000 2.681 188 G HA2 0.208 4.185 3.960 0.028 0.000 0.220 188 G HA3 0.208 4.185 3.960 0.028 0.000 0.220 188 G C -1.448 173.540 174.900 0.146 0.000 1.353 188 G CA -0.323 44.937 45.100 0.267 0.000 0.872 188 G HN 1.068 nan 8.290 nan 0.000 0.557 189 A N -1.466 121.449 122.820 0.159 0.000 2.386 189 A HA 0.822 5.159 4.320 0.028 0.000 0.311 189 A C -0.300 177.238 177.584 -0.077 0.000 1.068 189 A CA 0.016 52.032 52.037 -0.035 0.000 0.743 189 A CB 2.134 21.055 19.000 -0.130 0.000 1.258 189 A HN 1.891 nan 8.150 nan 0.000 0.429 190 V N 2.402 122.202 119.914 -0.189 0.000 2.427 190 V HA 0.448 4.585 4.120 0.028 0.000 0.286 190 V C -1.084 174.887 176.094 -0.204 0.000 1.034 190 V CA -0.099 62.164 62.300 -0.063 0.000 0.893 190 V CB 0.582 32.393 31.823 -0.019 0.000 0.982 190 V HN 0.759 nan 8.190 nan 0.000 0.452 191 Y N 1.620 122.065 120.300 0.241 0.000 2.462 191 Y HA 0.519 5.086 4.550 0.028 0.000 0.346 191 Y C 0.892 176.982 175.900 0.316 0.000 0.976 191 Y CA -0.853 57.410 58.100 0.271 0.000 1.044 191 Y CB 1.992 40.674 38.460 0.370 0.000 1.230 191 Y HN 0.755 nan 8.280 nan 0.000 0.455 192 T N -0.674 114.126 114.554 0.410 0.000 2.766 192 T HA 0.074 4.441 4.350 0.028 0.000 0.295 192 T C 1.095 176.080 174.700 0.476 0.000 1.024 192 T CA -0.602 61.720 62.100 0.370 0.000 1.018 192 T CB 0.660 69.674 68.868 0.243 0.000 1.002 192 T HN 0.659 nan 8.240 nan 0.000 0.532 193 L N 1.158 122.666 121.223 0.474 0.000 2.012 193 L HA -0.056 4.301 4.340 0.028 0.000 0.210 193 L C 2.814 179.865 176.870 0.301 0.000 1.073 193 L CA 2.486 57.603 54.840 0.461 0.000 0.748 193 L CB -1.447 40.874 42.059 0.438 0.000 0.891 193 L HN 0.938 nan 8.230 nan 0.000 0.431 194 S N -0.865 114.979 115.700 0.239 0.000 2.359 194 S HA -0.243 4.244 4.470 0.028 0.000 0.224 194 S C 1.884 176.593 174.600 0.182 0.000 1.035 194 S CA 1.730 60.035 58.200 0.175 0.000 1.018 194 S CB -0.352 62.921 63.200 0.123 0.000 0.876 194 S HN 0.683 nan 8.310 nan 0.000 0.448 195 E N -0.459 119.876 120.200 0.225 0.000 2.106 195 E HA -0.067 4.300 4.350 0.028 0.000 0.192 195 E C 1.740 178.425 176.600 0.142 0.000 0.984 195 E CA 1.187 57.725 56.400 0.231 0.000 0.806 195 E CB -0.272 29.662 29.700 0.391 0.000 0.750 195 E HN 0.653 nan 8.360 nan 0.000 0.458 196 F N 1.637 121.586 119.950 -0.002 0.000 2.102 196 F HA -0.193 4.352 4.527 0.029 0.000 0.298 196 F C 2.217 177.989 175.800 -0.046 0.000 1.105 196 F CA 1.634 59.529 58.000 -0.176 0.000 1.239 196 F CB -0.494 38.306 39.000 -0.333 0.000 0.991 196 F HN -0.127 nan 8.300 nan 0.000 0.474 197 T N -0.820 113.777 114.554 0.071 0.000 2.821 197 T HA -0.227 4.140 4.350 0.028 0.000 0.267 197 T C 2.016 176.684 174.700 -0.054 0.000 1.046 197 T CA 1.580 63.722 62.100 0.070 0.000 1.139 197 T CB -0.675 68.284 68.868 0.153 0.000 0.871 197 T HN 0.471 nan 8.240 nan 0.000 0.454 198 H N 1.167 120.165 119.070 -0.119 0.000 2.387 198 H HA 0.000 4.573 4.556 0.028 0.000 0.299 198 H C 2.638 177.779 175.328 -0.312 0.000 1.090 198 H CA 1.530 57.482 56.048 -0.160 0.000 1.332 198 H CB 0.070 29.774 29.762 -0.096 0.000 1.386 198 H HN 0.248 nan 8.280 nan 0.000 0.516 199 R N -0.661 119.575 120.500 -0.439 0.000 2.073 199 R HA -0.092 4.265 4.340 0.028 0.000 0.229 199 R C 1.289 176.974 176.300 -1.025 0.000 1.120 199 R CA 1.579 57.194 56.100 -0.808 0.000 0.967 199 R CB -0.006 29.574 30.300 -1.200 0.000 0.862 199 R HN 0.165 nan 8.270 nan 0.000 0.436 200 F N -0.366 119.081 119.950 -0.839 0.000 2.724 200 F HA 0.379 4.923 4.527 0.029 0.000 0.306 200 F C 1.143 176.220 175.800 -1.206 0.000 1.100 200 F CA 0.001 57.308 58.000 -1.154 0.000 1.255 200 F CB 0.311 38.246 39.000 -1.774 0.000 1.072 200 F HN 0.019 nan 8.300 nan 0.000 0.589 201 G N 0.179 108.621 108.800 -0.597 0.000 2.527 201 G HA2 0.397 4.374 3.960 0.028 0.000 0.248 201 G HA3 0.397 4.374 3.960 0.028 0.000 0.248 201 G C -0.060 174.709 174.900 -0.218 0.000 1.231 201 G CA -0.120 44.853 45.100 -0.210 0.000 0.838 201 G HN 0.113 nan 8.290 nan 0.000 0.570 202 S N 0.000 115.628 115.700 -0.121 0.000 2.498 202 S HA 0.000 4.487 4.470 0.028 0.000 0.327 202 S CA 0.000 58.118 58.200 -0.137 0.000 1.107 202 S CB 0.000 63.117 63.200 -0.139 0.000 0.593 202 S HN 0.000 nan 8.310 nan 0.000 0.517