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 3hxe_1_A DATA FIRST_RESID 17 DATA SEQUENCE KRLEREQKLK LYQSATQAVF QKRQAGELDE SVLELTSQIL GANPDFATLW DATA SEQUENCE NCRREVLQHL ETEKSPEESA ALVKAELGFL ESCLRVNPKS YGTWHHRCWL DATA SEQUENCE LSRLPEPNWA RELELCARFL EADERNFHCW DYRRFVAAQA AVAPAEELAF DATA SEQUENCE TDSLITRNFS NYSSWHYRSC LLPQLHPXXX XXXXXRLPEN VLLKELELVQ DATA SEQUENCE NAFFTDPNDQ SAWFYHRWLL GAGSGRCELS VEKSTVLQSE LESCKELQEL DATA SEQUENCE EPENKWCLLT IILLMRALDP LLYEKETLQY FSTLKAVDPM RAAYLDDLRS DATA SEQUENCE KFLLENSVLK MEYA 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 17 K HA 0.000 nan 4.320 nan 0.000 0.191 17 K C 0.000 176.595 176.600 -0.009 0.000 0.988 17 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 17 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 18 R N 1.134 121.629 120.500 -0.009 0.000 2.148 18 R HA 0.584 4.765 4.340 -0.265 0.000 0.223 18 R C 2.821 179.115 176.300 -0.011 0.000 1.088 18 R CA 2.239 58.333 56.100 -0.011 0.000 0.985 18 R CB -1.603 28.691 30.300 -0.009 0.000 0.880 18 R HN 1.356 nan 8.270 nan 0.000 0.451 19 L N -0.407 120.811 121.223 -0.009 0.000 2.127 19 L HA 0.356 4.537 4.340 -0.265 0.000 0.203 19 L C 2.662 179.528 176.870 -0.008 0.000 1.080 19 L CA 2.092 56.927 54.840 -0.008 0.000 0.768 19 L CB -1.643 40.413 42.059 -0.006 0.000 0.924 19 L HN 0.645 nan 8.230 nan 0.000 0.444 20 E N 0.428 120.624 120.200 -0.008 0.000 2.150 20 E HA -0.138 4.053 4.350 -0.265 0.000 0.193 20 E C 2.505 179.098 176.600 -0.010 0.000 0.985 20 E CA 2.252 58.648 56.400 -0.007 0.000 0.814 20 E CB -1.104 28.593 29.700 -0.006 0.000 0.752 20 E HN 0.879 nan 8.360 nan 0.000 0.466 21 R N 0.088 120.578 120.500 -0.016 0.000 2.127 21 R HA -0.002 4.179 4.340 -0.265 0.000 0.238 21 R C 2.543 178.827 176.300 -0.027 0.000 1.134 21 R CA 2.474 58.559 56.100 -0.025 0.000 0.975 21 R CB -1.724 28.558 30.300 -0.030 0.000 0.865 21 R HN 0.795 nan 8.270 nan 0.000 0.447 22 E N -0.604 119.584 120.200 -0.019 0.000 2.150 22 E HA -0.111 4.080 4.350 -0.265 0.000 0.193 22 E C 2.310 178.906 176.600 -0.007 0.000 0.985 22 E CA 1.849 58.240 56.400 -0.015 0.000 0.814 22 E CB -0.961 28.733 29.700 -0.011 0.000 0.752 22 E HN 0.877 nan 8.360 nan 0.000 0.466 23 Q N 0.554 120.352 119.800 -0.004 0.000 2.212 23 Q HA 0.055 4.236 4.340 -0.265 0.000 0.199 23 Q C 2.322 178.328 176.000 0.010 0.000 0.950 23 Q CA 1.199 57.004 55.803 0.003 0.000 0.863 23 Q CB -0.201 28.537 28.738 0.001 0.000 0.944 23 Q HN 0.410 nan 8.270 nan 0.000 0.465 24 K N 0.531 120.934 120.400 0.004 0.000 2.032 24 K HA -0.022 4.139 4.320 -0.265 0.000 0.209 24 K C 2.083 178.701 176.600 0.029 0.000 1.048 24 K CA 1.110 57.405 56.287 0.014 0.000 0.927 24 K CB -0.567 31.928 32.500 -0.007 0.000 0.712 24 K HN 0.487 nan 8.250 nan 0.000 0.441 25 L N 1.483 122.702 121.223 -0.006 0.000 2.012 25 L HA -0.272 3.908 4.340 -0.265 0.000 0.210 25 L C 2.816 179.728 176.870 0.069 0.000 1.073 25 L CA 2.405 57.239 54.840 -0.009 0.000 0.748 25 L CB -0.554 41.481 42.059 -0.039 0.000 0.891 25 L HN 0.229 nan 8.230 nan 0.000 0.431 26 K N -0.531 119.894 120.400 0.042 0.000 2.097 26 K HA -0.120 4.041 4.320 -0.265 0.000 0.206 26 K C 2.083 178.712 176.600 0.050 0.000 1.049 26 K CA 1.793 58.104 56.287 0.041 0.000 0.933 26 K CB -1.853 30.659 32.500 0.020 0.000 0.717 26 K HN 0.406 nan 8.250 nan 0.000 0.442 27 L N -0.428 120.826 121.223 0.052 0.000 1.994 27 L HA 0.008 4.189 4.340 -0.265 0.000 0.208 27 L C 2.668 179.577 176.870 0.066 0.000 1.071 27 L CA 2.607 57.472 54.840 0.042 0.000 0.745 27 L CB -1.748 40.332 42.059 0.035 0.000 0.892 27 L HN 0.688 nan 8.230 nan 0.000 0.431 28 Y N -0.092 120.188 120.300 -0.034 0.000 2.081 28 Y HA -0.387 4.004 4.550 -0.265 0.000 0.280 28 Y C 2.899 178.773 175.900 -0.042 0.000 1.163 28 Y CA 2.576 60.655 58.100 -0.034 0.000 1.135 28 Y CB -0.114 38.337 38.460 -0.015 0.000 0.970 28 Y HN 0.554 nan 8.280 nan 0.000 0.498 29 Q N -0.190 119.759 119.800 0.248 0.000 2.061 29 Q HA -0.210 3.971 4.340 -0.265 0.000 0.204 29 Q C 2.498 178.487 176.000 -0.019 0.000 0.984 29 Q CA 2.379 58.251 55.803 0.114 0.000 0.846 29 Q CB -0.300 28.512 28.738 0.124 0.000 0.902 29 Q HN 0.651 nan 8.270 nan 0.000 0.421 30 S N 0.679 116.370 115.700 -0.015 0.000 2.368 30 S HA -0.097 4.214 4.470 -0.265 0.000 0.224 30 S C 2.190 176.730 174.600 -0.100 0.000 1.029 30 S CA 0.849 59.022 58.200 -0.045 0.000 0.988 30 S CB -0.412 62.773 63.200 -0.026 0.000 0.838 30 S HN 0.404 nan 8.310 nan 0.000 0.462 31 A N 2.108 124.851 122.820 -0.128 0.000 1.883 31 A HA -0.070 4.091 4.320 -0.265 0.000 0.217 31 A C 2.437 179.841 177.584 -0.301 0.000 1.186 31 A CA 2.185 54.106 52.037 -0.193 0.000 0.624 31 A CB -1.766 17.116 19.000 -0.196 0.000 0.822 31 A HN 0.533 nan 8.150 nan 0.000 0.444 32 T N 0.099 114.417 114.554 -0.393 0.000 2.652 32 T HA -0.234 3.957 4.350 -0.265 0.000 0.267 32 T C 2.066 176.463 174.700 -0.506 0.000 1.039 32 T CA 1.807 63.570 62.100 -0.562 0.000 1.153 32 T CB -0.396 68.150 68.868 -0.537 0.000 0.863 32 T HN 0.607 nan 8.240 nan 0.000 0.428 33 Q N 0.539 120.190 119.800 -0.249 0.000 2.062 33 Q HA -0.210 3.971 4.340 -0.265 0.000 0.209 33 Q C 2.722 178.675 176.000 -0.078 0.000 0.996 33 Q CA 1.773 57.520 55.803 -0.093 0.000 0.859 33 Q CB -0.431 28.284 28.738 -0.039 0.000 0.920 33 Q HN 0.592 nan 8.270 nan 0.000 0.415 34 A N 0.203 122.952 122.820 -0.118 0.000 1.877 34 A HA -0.157 4.003 4.320 -0.265 0.000 0.216 34 A C 2.349 179.872 177.584 -0.102 0.000 1.186 34 A CA 1.609 53.589 52.037 -0.095 0.000 0.620 34 A CB -0.769 18.167 19.000 -0.106 0.000 0.822 34 A HN 0.233 nan 8.150 nan 0.000 0.443 35 V N -0.843 118.957 119.914 -0.190 0.000 2.295 35 V HA -0.238 3.723 4.120 -0.265 0.000 0.246 35 V C 2.376 178.477 176.094 0.011 0.000 1.049 35 V CA 2.027 64.224 62.300 -0.171 0.000 1.024 35 V CB -1.026 30.599 31.823 -0.330 0.000 0.648 35 V HN 0.523 nan 8.190 nan 0.000 0.447 36 F N 1.167 121.058 119.950 -0.098 0.000 2.134 36 F HA -0.180 4.188 4.527 -0.266 0.000 0.299 36 F C 2.900 178.667 175.800 -0.056 0.000 1.097 36 F CA 1.320 59.279 58.000 -0.068 0.000 1.264 36 F CB -1.547 37.430 39.000 -0.038 0.000 1.001 36 F HN 0.294 nan 8.300 nan 0.000 0.479 37 Q N 0.765 120.648 119.800 0.138 0.000 2.030 37 Q HA -0.255 3.926 4.340 -0.265 0.000 0.204 37 Q C 2.198 178.211 176.000 0.022 0.000 0.986 37 Q CA 2.262 58.099 55.803 0.056 0.000 0.843 37 Q CB -1.202 27.552 28.738 0.026 0.000 0.904 37 Q HN 0.467 nan 8.270 nan 0.000 0.420 38 K N -0.506 119.897 120.400 0.005 0.000 2.103 38 K HA -0.141 4.020 4.320 -0.265 0.000 0.207 38 K C 2.461 179.049 176.600 -0.019 0.000 1.048 38 K CA 1.325 57.600 56.287 -0.020 0.000 0.930 38 K CB -0.134 32.340 32.500 -0.043 0.000 0.716 38 K HN 0.424 nan 8.250 nan 0.000 0.444 39 R N 1.076 121.580 120.500 0.007 0.000 2.075 39 R HA -0.149 4.032 4.340 -0.265 0.000 0.232 39 R C 2.379 178.666 176.300 -0.021 0.000 1.126 39 R CA 1.437 57.533 56.100 -0.006 0.000 0.963 39 R CB -0.040 30.280 30.300 0.032 0.000 0.858 39 R HN 0.259 nan 8.270 nan 0.000 0.435 40 Q N -0.261 119.532 119.800 -0.012 0.000 2.135 40 Q HA -0.129 4.051 4.340 -0.265 0.000 0.204 40 Q C 1.574 177.559 176.000 -0.024 0.000 0.981 40 Q CA 1.672 57.461 55.803 -0.024 0.000 0.856 40 Q CB -0.044 28.684 28.738 -0.017 0.000 0.902 40 Q HN 0.423 nan 8.270 nan 0.000 0.425 41 A N -0.345 122.461 122.820 -0.022 0.000 2.239 41 A HA 0.144 4.305 4.320 -0.265 0.000 0.209 41 A C 1.440 179.001 177.584 -0.039 0.000 1.171 41 A CA 0.975 52.996 52.037 -0.026 0.000 0.768 41 A CB -0.629 18.357 19.000 -0.024 0.000 0.790 41 A HN 0.606 nan 8.150 nan 0.000 0.478 42 G N -0.494 108.276 108.800 -0.050 0.000 2.168 42 G HA2 -0.282 3.519 3.960 -0.265 0.000 0.257 42 G HA3 -0.282 3.519 3.960 -0.265 0.000 0.257 42 G C -0.079 174.754 174.900 -0.111 0.000 0.997 42 G CA 0.454 45.507 45.100 -0.078 0.000 0.708 42 G HN 0.674 nan 8.290 nan 0.000 0.520 43 E N 0.135 120.283 120.200 -0.088 0.000 1.802 43 E HA 0.357 4.548 4.350 -0.265 0.000 0.265 43 E C 0.668 177.199 176.600 -0.116 0.000 1.168 43 E CA -0.268 56.075 56.400 -0.094 0.000 1.033 43 E CB 0.090 29.753 29.700 -0.061 0.000 1.095 43 E HN 0.434 nan 8.360 nan 0.000 0.436 44 L N 4.401 125.506 121.223 -0.196 0.000 2.387 44 L HA 0.168 4.349 4.340 -0.265 0.000 0.267 44 L C -0.178 176.636 176.870 -0.094 0.000 1.197 44 L CA -0.235 54.491 54.840 -0.190 0.000 1.070 44 L CB -0.713 41.128 42.059 -0.363 0.000 1.349 44 L HN 0.437 nan 8.230 nan 0.000 0.422 45 D N -1.942 118.427 120.400 -0.052 0.000 2.636 45 D HA 0.228 4.709 4.640 -0.265 0.000 0.275 45 D C 0.516 176.798 176.300 -0.030 0.000 1.130 45 D CA -0.779 53.212 54.000 -0.014 0.000 1.031 45 D CB 0.845 41.636 40.800 -0.015 0.000 1.451 45 D HN -0.054 nan 8.370 nan 0.000 0.505 46 E N -0.530 119.656 120.200 -0.023 0.000 2.209 46 E HA -0.154 4.037 4.350 -0.265 0.000 0.196 46 E C 1.792 178.349 176.600 -0.071 0.000 0.993 46 E CA 1.732 58.105 56.400 -0.045 0.000 0.819 46 E CB -0.221 29.459 29.700 -0.034 0.000 0.745 46 E HN 0.496 nan 8.360 nan 0.000 0.477 47 S N -0.243 115.417 115.700 -0.066 0.000 2.399 47 S HA -0.151 4.160 4.470 -0.265 0.000 0.231 47 S C 2.117 176.652 174.600 -0.109 0.000 1.022 47 S CA 1.065 59.217 58.200 -0.080 0.000 0.983 47 S CB -0.530 62.630 63.200 -0.067 0.000 0.803 47 S HN 0.108 nan 8.310 nan 0.000 0.480 48 V N 1.640 121.489 119.914 -0.108 0.000 2.358 48 V HA -0.082 3.879 4.120 -0.265 0.000 0.246 48 V C 2.505 178.489 176.094 -0.183 0.000 1.047 48 V CA 1.254 63.471 62.300 -0.139 0.000 1.035 48 V CB -0.861 30.892 31.823 -0.117 0.000 0.658 48 V HN 0.354 nan 8.190 nan 0.000 0.452 49 L N -0.299 120.822 121.223 -0.169 0.000 2.083 49 L HA -0.092 4.089 4.340 -0.265 0.000 0.209 49 L C 2.526 179.230 176.870 -0.275 0.000 1.083 49 L CA 1.650 56.352 54.840 -0.231 0.000 0.752 49 L CB -1.307 40.644 42.059 -0.180 0.000 0.899 49 L HN 0.327 nan 8.230 nan 0.000 0.433 50 E N -0.058 120.021 120.200 -0.201 0.000 2.031 50 E HA -0.179 4.012 4.350 -0.265 0.000 0.193 50 E C 2.366 178.849 176.600 -0.195 0.000 0.994 50 E CA 1.236 57.527 56.400 -0.182 0.000 0.800 50 E CB -0.237 29.388 29.700 -0.126 0.000 0.752 50 E HN 0.387 nan 8.360 nan 0.000 0.447 51 L N 0.548 121.656 121.223 -0.191 0.000 2.017 51 L HA -0.193 3.988 4.340 -0.265 0.000 0.208 51 L C 2.706 179.417 176.870 -0.265 0.000 1.073 51 L CA 1.905 56.621 54.840 -0.206 0.000 0.745 51 L CB -0.864 41.073 42.059 -0.203 0.000 0.894 51 L HN 0.249 nan 8.230 nan 0.000 0.432 52 T N -3.545 110.819 114.554 -0.317 0.000 2.867 52 T HA -0.170 4.021 4.350 -0.265 0.000 0.268 52 T C 2.039 176.528 174.700 -0.351 0.000 1.057 52 T CA 1.162 63.026 62.100 -0.392 0.000 1.136 52 T CB -0.528 68.074 68.868 -0.445 0.000 0.874 52 T HN 0.425 nan 8.240 nan 0.000 0.466 53 S N 1.631 117.109 115.700 -0.370 0.000 2.419 53 S HA -0.208 4.102 4.470 -0.265 0.000 0.233 53 S C 2.164 176.726 174.600 -0.062 0.000 1.016 53 S CA 1.053 59.073 58.200 -0.300 0.000 0.974 53 S CB -0.627 62.282 63.200 -0.485 0.000 0.786 53 S HN 0.693 nan 8.310 nan 0.000 0.492 54 Q N 0.362 120.091 119.800 -0.117 0.000 2.083 54 Q HA 0.149 4.330 4.340 -0.265 0.000 0.198 54 Q C 2.169 178.142 176.000 -0.046 0.000 0.969 54 Q CA 1.591 57.358 55.803 -0.062 0.000 0.838 54 Q CB -0.284 28.404 28.738 -0.083 0.000 0.900 54 Q HN 0.641 nan 8.270 nan 0.000 0.436 55 I N 0.079 120.575 120.570 -0.125 0.000 2.333 55 I HA -0.202 3.809 4.170 -0.265 0.000 0.246 55 I C 1.941 178.032 176.117 -0.045 0.000 1.106 55 I CA 0.824 62.063 61.300 -0.101 0.000 1.411 55 I CB -0.039 37.770 38.000 -0.318 0.000 1.082 55 I HN 0.126 nan 8.210 nan 0.000 0.420 56 L N 0.563 121.699 121.223 -0.146 0.000 2.217 56 L HA -0.046 4.134 4.340 -0.265 0.000 0.211 56 L C 2.620 179.463 176.870 -0.046 0.000 1.107 56 L CA 1.044 55.770 54.840 -0.191 0.000 0.783 56 L CB -0.934 40.821 42.059 -0.507 0.000 0.919 56 L HN 0.324 nan 8.230 nan 0.000 0.442 57 G N -0.036 108.776 108.800 0.019 0.000 2.476 57 G HA2 -0.303 3.497 3.960 -0.265 0.000 0.218 57 G HA3 -0.303 3.497 3.960 -0.265 0.000 0.218 57 G C 1.636 176.549 174.900 0.021 0.000 1.164 57 G CA 0.924 46.035 45.100 0.018 0.000 0.768 57 G HN 0.483 nan 8.290 nan 0.000 0.560 58 A N -0.339 122.510 122.820 0.048 0.000 2.095 58 A HA 0.220 4.380 4.320 -0.265 0.000 0.212 58 A C 1.221 178.851 177.584 0.076 0.000 1.162 58 A CA 0.438 52.508 52.037 0.055 0.000 0.753 58 A CB 0.213 19.251 19.000 0.062 0.000 0.840 58 A HN 0.320 nan 8.150 nan 0.000 0.468 59 N N 0.072 118.840 118.700 0.113 0.000 2.679 59 N HA 0.151 4.731 4.740 -0.265 0.000 0.302 59 N C -2.471 173.138 175.510 0.165 0.000 1.941 59 N CA -0.813 52.337 53.050 0.168 0.000 0.875 59 N CB 1.037 39.718 38.487 0.324 0.000 1.278 59 N HN 0.260 nan 8.380 nan 0.000 0.490 60 P HA -0.042 nan 4.420 nan 0.000 0.230 60 P C 0.280 177.825 177.300 0.408 0.000 1.158 60 P CA 0.924 64.184 63.100 0.267 0.000 0.769 60 P CB 0.490 32.340 31.700 0.251 0.000 0.807 61 D N -0.828 119.746 120.400 0.289 0.000 2.355 61 D HA -0.016 4.465 4.640 -0.265 0.000 0.218 61 D C 0.510 177.007 176.300 0.328 0.000 1.004 61 D CA 0.028 54.203 54.000 0.292 0.000 0.880 61 D CB -0.697 40.223 40.800 0.200 0.000 0.911 61 D HN 0.282 nan 8.370 nan 0.000 0.528 62 F N 1.486 121.514 119.950 0.129 0.000 2.685 62 F HA 0.130 4.497 4.527 -0.265 0.000 0.349 62 F C 1.626 177.479 175.800 0.088 0.000 1.294 62 F CA -0.938 57.108 58.000 0.076 0.000 1.201 62 F CB 0.409 39.407 39.000 -0.003 0.000 1.615 62 F HN -0.087 nan 8.300 nan 0.000 0.674 63 A N 2.516 125.628 122.820 0.486 0.000 1.917 63 A HA -0.233 3.928 4.320 -0.265 0.000 0.219 63 A C 2.184 179.943 177.584 0.293 0.000 1.182 63 A CA 2.453 54.734 52.037 0.407 0.000 0.633 63 A CB -0.915 18.253 19.000 0.280 0.000 0.819 63 A HN 0.625 nan 8.150 nan 0.000 0.448 64 T N 0.526 115.271 114.554 0.318 0.000 2.833 64 T HA -0.082 4.109 4.350 -0.265 0.000 0.269 64 T C 1.715 176.391 174.700 -0.040 0.000 1.054 64 T CA 1.413 63.623 62.100 0.183 0.000 1.135 64 T CB -0.385 68.683 68.868 0.332 0.000 0.869 64 T HN 0.419 nan 8.240 nan 0.000 0.466 65 L N -1.144 119.875 121.223 -0.339 0.000 2.093 65 L HA -0.048 4.132 4.340 -0.265 0.000 0.208 65 L C 2.369 179.015 176.870 -0.374 0.000 1.085 65 L CA 1.303 55.835 54.840 -0.513 0.000 0.755 65 L CB -0.617 40.912 42.059 -0.883 0.000 0.904 65 L HN 0.387 nan 8.230 nan 0.000 0.435 66 W N 0.668 121.844 121.300 -0.207 0.000 2.374 66 W HA -0.156 4.345 4.660 -0.265 0.000 0.288 66 W C 2.491 178.849 176.519 -0.269 0.000 1.218 66 W CA 0.345 57.515 57.345 -0.291 0.000 1.245 66 W CB -0.342 28.990 29.460 -0.215 0.000 1.126 66 W HN 0.210 nan 8.180 nan 0.000 0.545 67 N N -0.215 118.520 118.700 0.058 0.000 2.142 67 N HA -0.142 4.438 4.740 -0.265 0.000 0.186 67 N C 1.520 176.993 175.510 -0.062 0.000 1.023 67 N CA 1.671 54.711 53.050 -0.016 0.000 0.852 67 N CB -1.189 37.310 38.487 0.020 0.000 0.998 67 N HN 0.121 nan 8.380 nan 0.000 0.424 68 C N 1.115 120.368 119.300 -0.077 0.000 2.413 68 C HA -0.030 4.271 4.460 -0.265 0.000 0.277 68 C C 2.625 177.559 174.990 -0.094 0.000 1.265 68 C CA 0.342 59.307 59.018 -0.088 0.000 1.752 68 C CB -0.904 26.763 27.740 -0.121 0.000 1.998 68 C HN 0.468 nan 8.230 nan 0.000 0.489 69 R N 0.452 120.878 120.500 -0.124 0.000 2.081 69 R HA -0.101 4.080 4.340 -0.265 0.000 0.235 69 R C 2.469 178.768 176.300 -0.002 0.000 1.131 69 R CA 1.272 57.326 56.100 -0.076 0.000 0.960 69 R CB -0.326 29.915 30.300 -0.098 0.000 0.856 69 R HN 0.593 nan 8.270 nan 0.000 0.436 70 R N 0.708 121.151 120.500 -0.095 0.000 2.081 70 R HA -0.135 4.045 4.340 -0.265 0.000 0.235 70 R C 2.160 178.447 176.300 -0.021 0.000 1.131 70 R CA 1.450 57.388 56.100 -0.270 0.000 0.960 70 R CB -0.153 29.690 30.300 -0.761 0.000 0.856 70 R HN 0.381 nan 8.270 nan 0.000 0.436 71 E N 0.086 120.279 120.200 -0.013 0.000 2.077 71 E HA -0.162 4.029 4.350 -0.265 0.000 0.193 71 E C 2.074 178.727 176.600 0.088 0.000 0.989 71 E CA 1.371 57.800 56.400 0.048 0.000 0.800 71 E CB -0.001 29.705 29.700 0.010 0.000 0.746 71 E HN 0.083 nan 8.360 nan 0.000 0.452 72 V N 1.440 121.385 119.914 0.053 0.000 2.261 72 V HA -0.274 3.686 4.120 -0.265 0.000 0.246 72 V C 2.341 178.525 176.094 0.150 0.000 1.047 72 V CA 1.614 63.960 62.300 0.077 0.000 1.015 72 V CB -0.462 31.371 31.823 0.017 0.000 0.642 72 V HN 0.252 nan 8.190 nan 0.000 0.446 73 L N -0.666 120.656 121.223 0.165 0.000 2.046 73 L HA -0.249 3.932 4.340 -0.265 0.000 0.208 73 L C 2.697 179.703 176.870 0.226 0.000 1.077 73 L CA 1.663 56.631 54.840 0.212 0.000 0.747 73 L CB -0.658 41.590 42.059 0.315 0.000 0.896 73 L HN 0.375 nan 8.230 nan 0.000 0.432 74 Q N -0.945 119.022 119.800 0.277 0.000 2.061 74 Q HA -0.291 3.890 4.340 -0.265 0.000 0.204 74 Q C 2.167 178.265 176.000 0.163 0.000 0.984 74 Q CA 2.123 58.068 55.803 0.238 0.000 0.846 74 Q CB -0.277 28.621 28.738 0.267 0.000 0.902 74 Q HN 0.558 nan 8.270 nan 0.000 0.421 75 H N 0.505 119.628 119.070 0.088 0.000 2.326 75 H HA -0.055 4.342 4.556 -0.265 0.000 0.301 75 H C 1.890 177.245 175.328 0.046 0.000 1.081 75 H CA 1.447 57.529 56.048 0.056 0.000 1.334 75 H CB -0.147 29.639 29.762 0.041 0.000 1.385 75 H HN 0.104 nan 8.280 nan 0.000 0.504 76 L N 0.188 121.453 121.223 0.069 0.000 2.079 76 L HA -0.168 4.013 4.340 -0.265 0.000 0.210 76 L C 2.533 179.380 176.870 -0.038 0.000 1.081 76 L CA 1.719 56.565 54.840 0.010 0.000 0.752 76 L CB -0.533 41.574 42.059 0.080 0.000 0.896 76 L HN 0.420 nan 8.230 nan 0.000 0.433 77 E N 0.397 120.595 120.200 -0.003 0.000 2.171 77 E HA -0.258 3.933 4.350 -0.265 0.000 0.197 77 E C 2.005 178.576 176.600 -0.049 0.000 0.997 77 E CA 2.163 58.556 56.400 -0.011 0.000 0.810 77 E CB -0.026 29.684 29.700 0.017 0.000 0.738 77 E HN 0.576 nan 8.360 nan 0.000 0.467 78 T N -1.500 112.993 114.554 -0.101 0.000 2.809 78 T HA -0.148 4.043 4.350 -0.265 0.000 0.260 78 T C 1.518 176.148 174.700 -0.117 0.000 1.039 78 T CA 1.120 63.151 62.100 -0.116 0.000 1.141 78 T CB -0.355 68.411 68.868 -0.170 0.000 0.869 78 T HN 0.471 nan 8.240 nan 0.000 0.437 79 E N 0.766 120.869 120.200 -0.161 0.000 2.451 79 E HA 0.266 4.457 4.350 -0.265 0.000 0.194 79 E C 0.089 176.656 176.600 -0.055 0.000 1.027 79 E CA -0.572 55.765 56.400 -0.105 0.000 0.914 79 E CB 0.239 29.865 29.700 -0.124 0.000 1.054 79 E HN 0.360 nan 8.360 nan 0.000 0.461 80 K N 0.979 121.352 120.400 -0.045 0.000 2.400 80 K HA 0.319 4.480 4.320 -0.265 0.000 0.246 80 K C -0.158 176.429 176.600 -0.021 0.000 0.995 80 K CA -0.782 55.491 56.287 -0.023 0.000 0.840 80 K CB 1.945 34.438 32.500 -0.012 0.000 1.293 80 K HN 0.130 nan 8.250 nan 0.000 0.445 81 S N 0.097 115.788 115.700 -0.015 0.000 2.614 81 S HA 0.182 4.493 4.470 -0.265 0.000 0.265 81 S C -1.907 172.684 174.600 -0.015 0.000 1.303 81 S CA -0.941 57.250 58.200 -0.015 0.000 1.000 81 S CB 0.945 64.138 63.200 -0.012 0.000 0.935 81 S HN 0.270 nan 8.310 nan 0.000 0.551 82 P HA -0.094 nan 4.420 nan 0.000 0.216 82 P C 1.875 179.166 177.300 -0.015 0.000 1.157 82 P CA 2.507 65.597 63.100 -0.017 0.000 0.880 82 P CB -0.386 31.304 31.700 -0.017 0.000 0.791 83 E N 0.330 120.522 120.200 -0.013 0.000 2.072 83 E HA -0.246 3.944 4.350 -0.265 0.000 0.191 83 E C 1.892 178.487 176.600 -0.008 0.000 0.985 83 E CA 1.563 57.956 56.400 -0.011 0.000 0.801 83 E CB -1.513 28.181 29.700 -0.010 0.000 0.750 83 E HN 0.466 nan 8.360 nan 0.000 0.452 84 E N 0.126 120.321 120.200 -0.007 0.000 2.110 84 E HA -0.091 4.099 4.350 -0.265 0.000 0.193 84 E C 2.480 179.079 176.600 -0.000 0.000 0.988 84 E CA 1.177 57.575 56.400 -0.004 0.000 0.804 84 E CB -0.049 29.649 29.700 -0.004 0.000 0.745 84 E HN 0.411 nan 8.360 nan 0.000 0.458 85 S N 0.165 115.863 115.700 -0.003 0.000 2.387 85 S HA -0.079 4.232 4.470 -0.265 0.000 0.226 85 S C 2.038 176.638 174.600 -0.001 0.000 1.026 85 S CA 0.789 58.989 58.200 0.001 0.000 0.972 85 S CB -0.059 63.138 63.200 -0.006 0.000 0.814 85 S HN 0.373 nan 8.310 nan 0.000 0.477 86 A N 1.504 124.318 122.820 -0.010 0.000 1.902 86 A HA 0.053 4.214 4.320 -0.265 0.000 0.217 86 A C 2.315 179.895 177.584 -0.005 0.000 1.181 86 A CA 1.784 53.812 52.037 -0.014 0.000 0.623 86 A CB -1.042 17.946 19.000 -0.020 0.000 0.818 86 A HN 0.523 nan 8.150 nan 0.000 0.443 87 A N -0.482 122.338 122.820 -0.001 0.000 1.902 87 A HA -0.033 4.128 4.320 -0.265 0.000 0.217 87 A C 2.175 179.767 177.584 0.014 0.000 1.181 87 A CA 1.459 53.498 52.037 0.004 0.000 0.623 87 A CB -0.582 18.419 19.000 0.002 0.000 0.818 87 A HN 0.467 nan 8.150 nan 0.000 0.443 88 L N -0.586 120.648 121.223 0.018 0.000 2.083 88 L HA -0.160 4.021 4.340 -0.265 0.000 0.209 88 L C 2.506 179.406 176.870 0.051 0.000 1.083 88 L CA 0.949 55.809 54.840 0.033 0.000 0.752 88 L CB -0.256 41.827 42.059 0.040 0.000 0.899 88 L HN 0.268 nan 8.230 nan 0.000 0.433 89 V N -0.387 119.549 119.914 0.038 0.000 2.358 89 V HA -0.267 3.694 4.120 -0.265 0.000 0.246 89 V C 2.368 178.484 176.094 0.037 0.000 1.047 89 V CA 1.640 63.963 62.300 0.038 0.000 1.035 89 V CB -0.393 31.430 31.823 -0.001 0.000 0.658 89 V HN 0.411 nan 8.190 nan 0.000 0.452 90 K N 0.167 120.581 120.400 0.023 0.000 2.148 90 K HA -0.058 4.103 4.320 -0.265 0.000 0.204 90 K C 2.265 178.893 176.600 0.048 0.000 1.050 90 K CA 1.287 57.589 56.287 0.024 0.000 0.942 90 K CB -0.325 32.181 32.500 0.010 0.000 0.724 90 K HN 0.468 nan 8.250 nan 0.000 0.446 91 A N 1.360 124.212 122.820 0.053 0.000 1.930 91 A HA -0.201 3.959 4.320 -0.265 0.000 0.217 91 A C 2.034 179.694 177.584 0.128 0.000 1.175 91 A CA 1.608 53.687 52.037 0.070 0.000 0.627 91 A CB -0.322 18.702 19.000 0.041 0.000 0.815 91 A HN 0.217 nan 8.150 nan 0.000 0.443 92 E N 0.150 120.433 120.200 0.140 0.000 2.077 92 E HA -0.110 4.081 4.350 -0.265 0.000 0.193 92 E C 1.837 178.576 176.600 0.232 0.000 0.989 92 E CA 1.083 57.626 56.400 0.238 0.000 0.800 92 E CB -0.372 29.467 29.700 0.233 0.000 0.746 92 E HN 0.603 nan 8.360 nan 0.000 0.452 93 L N -0.695 120.604 121.223 0.128 0.000 2.083 93 L HA -0.105 4.076 4.340 -0.265 0.000 0.209 93 L C 2.405 179.319 176.870 0.074 0.000 1.083 93 L CA 1.294 56.180 54.840 0.075 0.000 0.752 93 L CB -0.647 41.435 42.059 0.038 0.000 0.899 93 L HN 0.304 nan 8.230 nan 0.000 0.433 94 G N -0.539 108.322 108.800 0.102 0.000 2.402 94 G HA2 -0.311 3.490 3.960 -0.265 0.000 0.216 94 G HA3 -0.311 3.490 3.960 -0.265 0.000 0.216 94 G C 1.457 176.434 174.900 0.128 0.000 1.162 94 G CA 0.438 45.594 45.100 0.093 0.000 0.777 94 G HN 0.292 nan 8.290 nan 0.000 0.539 95 F N 1.347 121.320 119.950 0.039 0.000 2.126 95 F HA 0.021 4.390 4.527 -0.265 0.000 0.299 95 F C 2.359 178.197 175.800 0.062 0.000 1.096 95 F CA 1.097 59.127 58.000 0.050 0.000 1.255 95 F CB -0.343 38.700 39.000 0.072 0.000 0.997 95 F HN 0.051 nan 8.300 nan 0.000 0.479 96 L N 0.073 121.253 121.223 -0.071 0.000 2.046 96 L HA -0.220 3.961 4.340 -0.265 0.000 0.208 96 L C 2.563 179.258 176.870 -0.291 0.000 1.077 96 L CA 1.976 56.675 54.840 -0.235 0.000 0.747 96 L CB -0.745 41.248 42.059 -0.111 0.000 0.896 96 L HN 0.230 nan 8.230 nan 0.000 0.432 97 E N -0.222 119.881 120.200 -0.161 0.000 2.106 97 E HA -0.217 3.974 4.350 -0.265 0.000 0.192 97 E C 2.251 178.804 176.600 -0.079 0.000 0.984 97 E CA 1.340 57.678 56.400 -0.105 0.000 0.806 97 E CB 0.113 29.810 29.700 -0.005 0.000 0.750 97 E HN 0.511 nan 8.360 nan 0.000 0.458 98 S N -0.416 115.225 115.700 -0.100 0.000 2.383 98 S HA -0.149 4.162 4.470 -0.265 0.000 0.227 98 S C 2.262 176.774 174.600 -0.145 0.000 1.026 98 S CA 1.023 59.175 58.200 -0.081 0.000 0.981 98 S CB -0.655 62.525 63.200 -0.033 0.000 0.818 98 S HN 0.411 nan 8.310 nan 0.000 0.472 99 C N 1.495 120.619 119.300 -0.294 0.000 2.429 99 C HA 0.133 4.434 4.460 -0.265 0.000 0.277 99 C C 2.707 177.564 174.990 -0.222 0.000 1.262 99 C CA 0.640 59.486 59.018 -0.287 0.000 1.733 99 C CB -1.634 25.869 27.740 -0.395 0.000 2.010 99 C HN 0.602 nan 8.230 nan 0.000 0.483 100 L N 0.147 121.190 121.223 -0.299 0.000 2.131 100 L HA -0.155 4.026 4.340 -0.265 0.000 0.210 100 L C 2.857 179.721 176.870 -0.010 0.000 1.092 100 L CA 1.371 56.002 54.840 -0.349 0.000 0.759 100 L CB -0.640 40.993 42.059 -0.711 0.000 0.903 100 L HN 0.364 nan 8.230 nan 0.000 0.435 101 R N -0.637 119.916 120.500 0.088 0.000 2.120 101 R HA -0.122 4.059 4.340 -0.265 0.000 0.234 101 R C 2.170 178.501 176.300 0.051 0.000 1.123 101 R CA 1.192 57.363 56.100 0.117 0.000 0.975 101 R CB -0.306 30.020 30.300 0.043 0.000 0.866 101 R HN 0.243 nan 8.270 nan 0.000 0.446 102 V N 0.605 120.521 119.914 0.003 0.000 2.446 102 V HA -0.074 3.886 4.120 -0.265 0.000 0.244 102 V C 0.741 176.835 176.094 -0.001 0.000 1.039 102 V CA 1.034 63.332 62.300 -0.003 0.000 1.045 102 V CB -0.271 31.540 31.823 -0.019 0.000 0.681 102 V HN 0.271 nan 8.190 nan 0.000 0.459 103 N N 0.351 119.035 118.700 -0.026 0.000 2.690 103 N HA 0.224 4.805 4.740 -0.265 0.000 0.255 103 N C -2.387 173.071 175.510 -0.086 0.000 1.195 103 N CA -1.535 51.493 53.050 -0.036 0.000 0.790 103 N CB 1.761 40.227 38.487 -0.036 0.000 1.216 103 N HN 0.120 nan 8.380 nan 0.000 0.528 104 P HA 0.096 nan 4.420 nan 0.000 0.253 104 P C -0.187 177.139 177.300 0.045 0.000 1.281 104 P CA 0.432 63.526 63.100 -0.011 0.000 0.792 104 P CB 0.204 32.012 31.700 0.181 0.000 1.193 105 K N -0.563 119.761 120.400 -0.127 0.000 2.646 105 K HA 0.198 4.359 4.320 -0.265 0.000 0.206 105 K C 0.266 176.501 176.600 -0.609 0.000 1.069 105 K CA -0.125 55.904 56.287 -0.430 0.000 1.067 105 K CB 0.721 33.093 32.500 -0.212 0.000 0.807 105 K HN -0.105 nan 8.250 nan 0.000 0.482 106 S N -0.011 115.478 115.700 -0.351 0.000 2.475 106 S HA 0.181 4.492 4.470 -0.265 0.000 0.281 106 S C 0.767 175.286 174.600 -0.135 0.000 1.198 106 S CA -0.557 57.529 58.200 -0.190 0.000 1.063 106 S CB 0.394 63.564 63.200 -0.051 0.000 0.972 106 S HN 0.241 nan 8.310 nan 0.000 0.486 107 Y N 3.751 124.065 120.300 0.023 0.000 2.224 107 Y HA 0.025 4.416 4.550 -0.266 0.000 0.289 107 Y C 2.513 178.453 175.900 0.067 0.000 1.146 107 Y CA 1.685 59.874 58.100 0.148 0.000 1.182 107 Y CB -0.680 37.889 38.460 0.182 0.000 0.983 107 Y HN 0.822 nan 8.280 nan 0.000 0.524 108 G N -1.295 107.595 108.800 0.150 0.000 2.408 108 G HA2 -0.208 3.593 3.960 -0.265 0.000 0.217 108 G HA3 -0.208 3.593 3.960 -0.265 0.000 0.217 108 G C 1.694 176.186 174.900 -0.680 0.000 1.150 108 G CA 1.547 46.559 45.100 -0.146 0.000 0.776 108 G HN 0.340 nan 8.290 nan 0.000 0.542 109 T N 0.066 114.289 114.554 -0.551 0.000 2.737 109 T HA -0.131 4.060 4.350 -0.265 0.000 0.265 109 T C 2.002 176.315 174.700 -0.645 0.000 1.038 109 T CA 1.131 62.745 62.100 -0.809 0.000 1.144 109 T CB -0.306 68.237 68.868 -0.541 0.000 0.866 109 T HN 0.524 nan 8.240 nan 0.000 0.434 110 W N 0.951 122.030 121.300 -0.367 0.000 2.363 110 W HA -0.056 4.446 4.660 -0.263 0.000 0.296 110 W C 2.511 178.920 176.519 -0.183 0.000 1.212 110 W CA 0.838 57.997 57.345 -0.311 0.000 1.260 110 W CB -0.406 28.931 29.460 -0.204 0.000 1.131 110 W HN 0.430 nan 8.180 nan 0.000 0.530 111 H N -1.372 117.710 119.070 0.021 0.000 2.389 111 H HA -0.204 4.193 4.556 -0.265 0.000 0.299 111 H C 2.196 177.521 175.328 -0.006 0.000 1.081 111 H CA 1.887 57.945 56.048 0.016 0.000 1.345 111 H CB -0.393 29.386 29.762 0.028 0.000 1.393 111 H HN 0.231 nan 8.280 nan 0.000 0.520 112 H N 0.848 119.680 119.070 -0.397 0.000 2.387 112 H HA -0.120 4.277 4.556 -0.266 0.000 0.299 112 H C 2.594 177.848 175.328 -0.123 0.000 1.090 112 H CA 1.354 57.185 56.048 -0.362 0.000 1.332 112 H CB 0.124 29.489 29.762 -0.661 0.000 1.386 112 H HN 0.307 nan 8.280 nan 0.000 0.516 113 R N -0.100 120.278 120.500 -0.204 0.000 2.073 113 R HA -0.118 4.063 4.340 -0.265 0.000 0.234 113 R C 2.708 179.030 176.300 0.037 0.000 1.134 113 R CA 1.648 57.665 56.100 -0.138 0.000 0.952 113 R CB -0.384 29.743 30.300 -0.289 0.000 0.850 113 R HN 0.320 nan 8.270 nan 0.000 0.433 114 C N -0.597 118.722 119.300 0.031 0.000 2.413 114 C HA -0.145 4.156 4.460 -0.265 0.000 0.276 114 C C 2.269 177.250 174.990 -0.014 0.000 1.236 114 C CA 0.611 59.595 59.018 -0.057 0.000 1.735 114 C CB -1.319 26.197 27.740 -0.374 0.000 2.031 114 C HN 0.760 nan 8.230 nan 0.000 0.474 115 W N 1.246 122.357 121.300 -0.314 0.000 2.338 115 W HA -0.180 4.321 4.660 -0.266 0.000 0.304 115 W C 2.227 178.663 176.519 -0.139 0.000 1.212 115 W CA 1.612 58.807 57.345 -0.250 0.000 1.264 115 W CB -0.503 28.745 29.460 -0.354 0.000 1.142 115 W HN 0.265 nan 8.180 nan 0.000 0.512 116 L N 0.311 121.529 121.223 -0.008 0.000 2.044 116 L HA -0.142 4.038 4.340 -0.265 0.000 0.205 116 L C 2.321 179.092 176.870 -0.164 0.000 1.075 116 L CA 1.772 56.517 54.840 -0.158 0.000 0.747 116 L CB -1.115 40.917 42.059 -0.045 0.000 0.903 116 L HN 0.020 nan 8.230 nan 0.000 0.435 117 L N -0.901 120.331 121.223 0.015 0.000 2.141 117 L HA -0.121 4.060 4.340 -0.265 0.000 0.209 117 L C 2.411 179.364 176.870 0.138 0.000 1.094 117 L CA 1.467 56.350 54.840 0.072 0.000 0.763 117 L CB -1.209 41.040 42.059 0.317 0.000 0.908 117 L HN 0.329 nan 8.230 nan 0.000 0.437 118 S N -0.092 115.729 115.700 0.202 0.000 2.474 118 S HA -0.118 4.193 4.470 -0.265 0.000 0.235 118 S C 1.690 176.279 174.600 -0.019 0.000 0.997 118 S CA 0.776 59.096 58.200 0.201 0.000 0.949 118 S CB -0.127 63.183 63.200 0.183 0.000 0.766 118 S HN 0.553 nan 8.310 nan 0.000 0.517 119 R N -0.007 120.376 120.500 -0.195 0.000 2.397 119 R HA 0.263 4.444 4.340 -0.265 0.000 0.241 119 R C -0.430 175.762 176.300 -0.181 0.000 0.914 119 R CA -0.359 55.593 56.100 -0.247 0.000 1.071 119 R CB -0.162 29.847 30.300 -0.484 0.000 1.116 119 R HN 0.120 nan 8.270 nan 0.000 0.524 120 L N 2.980 124.112 121.223 -0.153 0.000 2.439 120 L HA 0.216 4.397 4.340 -0.265 0.000 0.269 120 L C -1.133 175.676 176.870 -0.101 0.000 1.179 120 L CA -2.140 52.618 54.840 -0.137 0.000 0.828 120 L CB 0.758 42.712 42.059 -0.175 0.000 1.106 120 L HN 0.001 nan 8.230 nan 0.000 0.467 121 P HA -0.022 nan 4.420 nan 0.000 0.214 121 P C -0.043 177.215 177.300 -0.071 0.000 1.162 121 P CA 1.140 64.202 63.100 -0.064 0.000 0.871 121 P CB 0.282 31.948 31.700 -0.056 0.000 0.783 122 E N 1.292 121.429 120.200 -0.104 0.000 3.037 122 E HA 0.433 4.624 4.350 -0.265 0.000 0.220 122 E C -2.535 173.929 176.600 -0.228 0.000 1.142 122 E CA -1.728 54.596 56.400 -0.126 0.000 0.888 122 E CB -0.283 29.365 29.700 -0.087 0.000 1.329 122 E HN 0.288 nan 8.360 nan 0.000 0.409 123 P HA 0.226 nan 4.420 nan 0.000 0.274 123 P C -0.499 176.407 177.300 -0.656 0.000 1.231 123 P CA -0.592 62.115 63.100 -0.654 0.000 0.790 123 P CB 0.817 31.781 31.700 -1.227 0.000 0.951 124 N N 0.927 119.326 118.700 -0.503 0.000 2.918 124 N HA 0.063 4.643 4.740 -0.265 0.000 0.247 124 N C 0.513 175.893 175.510 -0.217 0.000 1.117 124 N CA -0.314 52.564 53.050 -0.287 0.000 1.005 124 N CB -0.382 38.020 38.487 -0.142 0.000 1.297 124 N HN 0.421 nan 8.380 nan 0.000 0.513 125 W N 2.097 123.380 121.300 -0.028 0.000 2.374 125 W HA -0.077 4.425 4.660 -0.265 0.000 0.288 125 W C 2.122 178.621 176.519 -0.034 0.000 1.218 125 W CA 0.573 57.889 57.345 -0.048 0.000 1.245 125 W CB 0.035 29.435 29.460 -0.098 0.000 1.126 125 W HN 0.562 nan 8.180 nan 0.000 0.545 126 A N 0.525 123.452 122.820 0.179 0.000 1.969 126 A HA -0.181 3.980 4.320 -0.265 0.000 0.218 126 A C 1.998 179.635 177.584 0.088 0.000 1.169 126 A CA 1.584 53.683 52.037 0.103 0.000 0.635 126 A CB -0.700 18.338 19.000 0.063 0.000 0.810 126 A HN 0.328 nan 8.150 nan 0.000 0.445 127 R N -0.466 120.082 120.500 0.080 0.000 2.090 127 R HA -0.100 4.081 4.340 -0.265 0.000 0.228 127 R C 1.736 178.116 176.300 0.134 0.000 1.110 127 R CA 1.281 57.427 56.100 0.077 0.000 0.973 127 R CB -0.147 30.178 30.300 0.041 0.000 0.869 127 R HN 0.440 nan 8.270 nan 0.000 0.440 128 E N 0.989 121.302 120.200 0.189 0.000 2.110 128 E HA -0.203 3.988 4.350 -0.265 0.000 0.193 128 E C 2.099 178.854 176.600 0.259 0.000 0.988 128 E CA 0.921 57.506 56.400 0.309 0.000 0.804 128 E CB -0.239 29.730 29.700 0.448 0.000 0.745 128 E HN 0.412 nan 8.360 nan 0.000 0.458 129 L N 0.685 121.999 121.223 0.153 0.000 2.083 129 L HA -0.208 3.972 4.340 -0.265 0.000 0.209 129 L C 2.575 179.473 176.870 0.047 0.000 1.083 129 L CA 1.273 56.142 54.840 0.048 0.000 0.752 129 L CB -0.289 41.755 42.059 -0.024 0.000 0.899 129 L HN 0.107 nan 8.230 nan 0.000 0.433 130 E N 0.775 121.022 120.200 0.079 0.000 2.072 130 E HA -0.237 3.954 4.350 -0.265 0.000 0.191 130 E C 2.131 178.804 176.600 0.123 0.000 0.985 130 E CA 1.069 57.516 56.400 0.079 0.000 0.801 130 E CB -0.318 29.423 29.700 0.068 0.000 0.750 130 E HN 0.363 nan 8.360 nan 0.000 0.452 131 L N -0.106 121.225 121.223 0.180 0.000 2.021 131 L HA -0.297 3.884 4.340 -0.265 0.000 0.215 131 L C 2.263 179.362 176.870 0.383 0.000 1.074 131 L CA 2.125 57.134 54.840 0.283 0.000 0.760 131 L CB -0.475 41.771 42.059 0.311 0.000 0.889 131 L HN 0.325 nan 8.230 nan 0.000 0.433 132 C N -0.199 119.286 119.300 0.309 0.000 2.413 132 C HA -0.173 4.128 4.460 -0.265 0.000 0.277 132 C C 3.091 178.163 174.990 0.137 0.000 1.228 132 C CA 0.736 59.894 59.018 0.233 0.000 1.731 132 C CB -1.602 26.197 27.740 0.099 0.000 2.042 132 C HN 0.760 nan 8.230 nan 0.000 0.468 133 A N 0.452 123.331 122.820 0.097 0.000 1.940 133 A HA -0.217 3.944 4.320 -0.265 0.000 0.219 133 A C 2.250 179.894 177.584 0.101 0.000 1.176 133 A CA 1.606 53.736 52.037 0.155 0.000 0.631 133 A CB -0.544 18.559 19.000 0.171 0.000 0.814 133 A HN 0.690 nan 8.150 nan 0.000 0.446 134 R N -1.889 118.656 120.500 0.076 0.000 2.066 134 R HA -0.077 4.104 4.340 -0.265 0.000 0.232 134 R C 1.876 178.105 176.300 -0.119 0.000 1.131 134 R CA 1.612 57.686 56.100 -0.044 0.000 0.955 134 R CB -0.489 29.742 30.300 -0.115 0.000 0.851 134 R HN 0.576 nan 8.270 nan 0.000 0.432 135 F N 0.862 120.832 119.950 0.032 0.000 2.234 135 F HA -0.099 4.268 4.527 -0.266 0.000 0.299 135 F C 2.137 177.924 175.800 -0.021 0.000 1.087 135 F CA 0.984 59.004 58.000 0.033 0.000 1.340 135 F CB -0.108 38.964 39.000 0.119 0.000 1.031 135 F HN -0.051 nan 8.300 nan 0.000 0.500 136 L N -0.673 120.597 121.223 0.079 0.000 2.313 136 L HA -0.106 4.075 4.340 -0.265 0.000 0.214 136 L C 2.154 179.012 176.870 -0.020 0.000 1.119 136 L CA 0.864 55.670 54.840 -0.056 0.000 0.809 136 L CB -0.456 41.463 42.059 -0.232 0.000 0.933 136 L HN 0.148 nan 8.230 nan 0.000 0.449 137 E N 0.332 120.524 120.200 -0.014 0.000 2.106 137 E HA -0.181 4.010 4.350 -0.265 0.000 0.192 137 E C 2.286 178.872 176.600 -0.024 0.000 0.984 137 E CA 1.116 57.499 56.400 -0.028 0.000 0.806 137 E CB 0.001 29.677 29.700 -0.041 0.000 0.750 137 E HN 0.491 nan 8.360 nan 0.000 0.458 138 A N 0.917 123.719 122.820 -0.029 0.000 1.897 138 A HA -0.105 4.055 4.320 -0.265 0.000 0.215 138 A C 0.976 178.580 177.584 0.034 0.000 1.181 138 A CA 1.065 53.093 52.037 -0.015 0.000 0.620 138 A CB 0.301 19.273 19.000 -0.047 0.000 0.821 138 A HN 0.124 nan 8.150 nan 0.000 0.443 139 D N -1.554 118.884 120.400 0.063 0.000 2.323 139 D HA 0.173 4.654 4.640 -0.265 0.000 0.242 139 D C 0.118 176.479 176.300 0.102 0.000 1.347 139 D CA -0.387 53.666 54.000 0.088 0.000 0.988 139 D CB 0.743 41.605 40.800 0.104 0.000 1.314 139 D HN 0.277 nan 8.370 nan 0.000 0.564 140 E N 1.694 121.968 120.200 0.123 0.000 2.409 140 E HA -0.082 4.109 4.350 -0.265 0.000 0.198 140 E C 0.773 177.617 176.600 0.407 0.000 1.024 140 E CA 0.616 57.142 56.400 0.209 0.000 0.861 140 E CB 0.401 30.212 29.700 0.185 0.000 0.788 140 E HN 0.212 nan 8.360 nan 0.000 0.521 141 R N 0.461 121.141 120.500 0.299 0.000 2.432 141 R HA 0.089 4.270 4.340 -0.265 0.000 0.260 141 R C 0.160 176.637 176.300 0.295 0.000 0.935 141 R CA -0.166 56.130 56.100 0.327 0.000 1.080 141 R CB -0.384 30.045 30.300 0.215 0.000 1.155 141 R HN -0.011 nan 8.270 nan 0.000 0.531 142 N N 1.993 120.821 118.700 0.212 0.000 2.400 142 N HA -0.069 4.511 4.740 -0.265 0.000 0.267 142 N C 0.849 176.401 175.510 0.071 0.000 1.208 142 N CA -0.159 52.917 53.050 0.044 0.000 0.951 142 N CB 0.208 38.694 38.487 -0.001 0.000 1.227 142 N HN 0.131 nan 8.380 nan 0.000 0.488 143 F N 2.851 122.836 119.950 0.058 0.000 2.325 143 F HA 0.025 4.393 4.527 -0.265 0.000 0.299 143 F C 1.747 177.423 175.800 -0.207 0.000 1.090 143 F CA 0.625 58.614 58.000 -0.018 0.000 1.392 143 F CB -0.341 38.564 39.000 -0.158 0.000 1.053 143 F HN 0.445 nan 8.300 nan 0.000 0.521 144 H N -0.034 118.622 119.070 -0.690 0.000 2.321 144 H HA -0.191 4.206 4.556 -0.265 0.000 0.300 144 H C 2.507 177.176 175.328 -1.098 0.000 1.087 144 H CA 1.848 57.365 56.048 -0.885 0.000 1.319 144 H CB -0.835 28.139 29.762 -1.313 0.000 1.379 144 H HN 0.544 nan 8.280 nan 0.000 0.501 145 C N 0.505 119.289 119.300 -0.860 0.000 2.432 145 C HA -0.169 4.131 4.460 -0.265 0.000 0.277 145 C C 2.657 177.470 174.990 -0.294 0.000 1.249 145 C CA 0.530 59.112 59.018 -0.726 0.000 1.725 145 C CB -1.701 25.817 27.740 -0.369 0.000 2.028 145 C HN 0.616 nan 8.230 nan 0.000 0.477 146 W N 0.958 122.153 121.300 -0.174 0.000 2.342 146 W HA -0.095 4.408 4.660 -0.262 0.000 0.297 146 W C 2.277 178.699 176.519 -0.163 0.000 1.213 146 W CA 1.321 58.586 57.345 -0.133 0.000 1.251 146 W CB -0.391 29.009 29.460 -0.101 0.000 1.136 146 W HN 0.345 nan 8.180 nan 0.000 0.526 147 D N -1.221 119.238 120.400 0.098 0.000 2.117 147 D HA -0.233 4.248 4.640 -0.265 0.000 0.198 147 D C 1.695 178.042 176.300 0.077 0.000 0.982 147 D CA 1.287 55.322 54.000 0.058 0.000 0.828 147 D CB -0.930 39.899 40.800 0.047 0.000 0.967 147 D HN 0.142 nan 8.370 nan 0.000 0.464 148 Y N 1.697 121.929 120.300 -0.113 0.000 2.165 148 Y HA -0.199 4.192 4.550 -0.266 0.000 0.286 148 Y C 2.431 178.411 175.900 0.134 0.000 1.155 148 Y CA 1.681 59.800 58.100 0.032 0.000 1.164 148 Y CB -0.073 38.352 38.460 -0.058 0.000 0.978 148 Y HN -0.172 nan 8.280 nan 0.000 0.513 149 R N 0.116 120.624 120.500 0.013 0.000 2.081 149 R HA -0.175 4.006 4.340 -0.265 0.000 0.235 149 R C 2.416 178.664 176.300 -0.086 0.000 1.131 149 R CA 1.633 57.696 56.100 -0.062 0.000 0.960 149 R CB -0.203 30.062 30.300 -0.060 0.000 0.856 149 R HN 0.312 nan 8.270 nan 0.000 0.436 150 R N -0.438 120.040 120.500 -0.037 0.000 2.083 150 R HA -0.199 3.982 4.340 -0.265 0.000 0.237 150 R C 2.227 178.492 176.300 -0.058 0.000 1.137 150 R CA 1.973 58.058 56.100 -0.025 0.000 0.951 150 R CB -0.602 29.691 30.300 -0.012 0.000 0.851 150 R HN 0.264 nan 8.270 nan 0.000 0.434 151 F N 1.269 121.103 119.950 -0.193 0.000 2.069 151 F HA -0.251 4.116 4.527 -0.266 0.000 0.298 151 F C 2.031 177.575 175.800 -0.427 0.000 1.113 151 F CA 1.556 59.405 58.000 -0.252 0.000 1.214 151 F CB -0.547 38.332 39.000 -0.202 0.000 0.978 151 F HN -0.265 nan 8.300 nan 0.000 0.474 152 V N 0.924 120.425 119.914 -0.688 0.000 2.343 152 V HA -0.315 3.646 4.120 -0.265 0.000 0.247 152 V C 2.832 178.508 176.094 -0.698 0.000 1.051 152 V CA 1.911 63.698 62.300 -0.854 0.000 1.036 152 V CB -1.678 29.901 31.823 -0.407 0.000 0.654 152 V HN 0.560 nan 8.190 nan 0.000 0.451 153 A N -0.164 122.418 122.820 -0.397 0.000 1.940 153 A HA -0.133 4.028 4.320 -0.265 0.000 0.219 153 A C 2.405 179.800 177.584 -0.314 0.000 1.176 153 A CA 2.192 54.068 52.037 -0.270 0.000 0.631 153 A CB -0.710 18.225 19.000 -0.108 0.000 0.814 153 A HN 0.577 nan 8.150 nan 0.000 0.446 154 A N -1.081 121.527 122.820 -0.354 0.000 1.855 154 A HA -0.155 4.006 4.320 -0.265 0.000 0.215 154 A C 2.154 179.461 177.584 -0.463 0.000 1.191 154 A CA 1.549 53.393 52.037 -0.322 0.000 0.613 154 A CB -0.545 18.305 19.000 -0.249 0.000 0.829 154 A HN 0.495 nan 8.150 nan 0.000 0.442 155 Q N 0.146 119.472 119.800 -0.791 0.000 2.030 155 Q HA -0.080 4.101 4.340 -0.265 0.000 0.204 155 Q C 1.689 177.170 176.000 -0.865 0.000 0.986 155 Q CA 1.249 56.461 55.803 -0.985 0.000 0.843 155 Q CB -0.951 26.671 28.738 -1.859 0.000 0.904 155 Q HN 0.637 nan 8.270 nan 0.000 0.420 156 A N 0.466 122.710 122.820 -0.961 0.000 2.256 156 A HA 0.471 4.632 4.320 -0.265 0.000 0.276 156 A C -0.004 177.392 177.584 -0.314 0.000 1.259 156 A CA 0.434 52.188 52.037 -0.472 0.000 0.813 156 A CB 0.133 18.948 19.000 -0.309 0.000 1.200 156 A HN 0.283 nan 8.150 nan 0.000 0.506 157 A N -0.377 122.337 122.820 -0.176 0.000 3.030 157 A HA 0.540 4.701 4.320 -0.265 0.000 0.335 157 A C -0.567 176.951 177.584 -0.109 0.000 1.089 157 A CA -0.345 51.602 52.037 -0.149 0.000 0.807 157 A CB -0.012 18.922 19.000 -0.109 0.000 1.099 157 A HN 0.745 nan 8.150 nan 0.000 0.474 158 V N 1.760 121.602 119.914 -0.120 0.000 2.555 158 V HA 0.447 4.408 4.120 -0.265 0.000 0.286 158 V C 1.094 177.147 176.094 -0.069 0.000 1.044 158 V CA 0.092 62.341 62.300 -0.084 0.000 1.026 158 V CB 0.931 32.701 31.823 -0.088 0.000 0.981 158 V HN 0.892 nan 8.190 nan 0.000 0.480 159 A N 7.090 129.877 122.820 -0.055 0.000 2.407 159 A HA 0.468 4.628 4.320 -0.265 0.000 0.248 159 A C -0.998 176.555 177.584 -0.053 0.000 1.082 159 A CA -1.100 50.906 52.037 -0.052 0.000 0.785 159 A CB -0.023 18.949 19.000 -0.047 0.000 1.020 159 A HN 0.720 nan 8.150 nan 0.000 0.489 160 P HA -0.261 nan 4.420 nan 0.000 0.218 160 P C 1.535 178.789 177.300 -0.076 0.000 1.152 160 P CA 2.490 65.545 63.100 -0.075 0.000 0.857 160 P CB 0.112 31.768 31.700 -0.073 0.000 0.787 161 A N -0.670 122.115 122.820 -0.057 0.000 1.969 161 A HA -0.197 3.964 4.320 -0.265 0.000 0.218 161 A C 2.139 179.708 177.584 -0.025 0.000 1.169 161 A CA 1.645 53.658 52.037 -0.041 0.000 0.635 161 A CB -1.021 17.959 19.000 -0.035 0.000 0.810 161 A HN 0.134 nan 8.150 nan 0.000 0.445 162 E N -0.044 120.143 120.200 -0.022 0.000 2.072 162 E HA -0.121 4.070 4.350 -0.265 0.000 0.191 162 E C 2.007 178.621 176.600 0.023 0.000 0.985 162 E CA 1.153 57.553 56.400 0.001 0.000 0.801 162 E CB -0.070 29.625 29.700 -0.009 0.000 0.750 162 E HN 0.490 nan 8.360 nan 0.000 0.452 163 E N 0.207 120.397 120.200 -0.017 0.000 2.150 163 E HA -0.157 4.034 4.350 -0.265 0.000 0.193 163 E C 2.071 178.638 176.600 -0.055 0.000 0.985 163 E CA 0.461 56.849 56.400 -0.018 0.000 0.814 163 E CB -0.183 29.450 29.700 -0.112 0.000 0.752 163 E HN 0.176 nan 8.360 nan 0.000 0.466 164 L N 0.912 122.077 121.223 -0.097 0.000 2.046 164 L HA -0.141 4.040 4.340 -0.265 0.000 0.208 164 L C 2.246 179.104 176.870 -0.020 0.000 1.077 164 L CA 1.857 56.647 54.840 -0.083 0.000 0.747 164 L CB -0.684 41.341 42.059 -0.057 0.000 0.896 164 L HN 0.051 nan 8.230 nan 0.000 0.432 165 A N -1.198 121.634 122.820 0.020 0.000 1.877 165 A HA -0.281 3.880 4.320 -0.265 0.000 0.216 165 A C 2.253 179.884 177.584 0.078 0.000 1.186 165 A CA 1.773 53.831 52.037 0.036 0.000 0.620 165 A CB -1.150 17.876 19.000 0.043 0.000 0.822 165 A HN 0.457 nan 8.150 nan 0.000 0.443 166 F N 2.025 121.967 119.950 -0.013 0.000 2.043 166 F HA -0.305 4.063 4.527 -0.265 0.000 0.297 166 F C 2.873 178.690 175.800 0.028 0.000 1.118 166 F CA 2.812 60.827 58.000 0.026 0.000 1.202 166 F CB -0.928 38.123 39.000 0.086 0.000 0.965 166 F HN 0.392 nan 8.300 nan 0.000 0.482 167 T N -2.066 112.518 114.554 0.051 0.000 2.720 167 T HA -0.246 3.944 4.350 -0.265 0.000 0.268 167 T C 1.750 176.300 174.700 -0.251 0.000 1.037 167 T CA 1.601 63.635 62.100 -0.110 0.000 1.144 167 T CB -0.920 67.872 68.868 -0.127 0.000 0.864 167 T HN 0.351 nan 8.240 nan 0.000 0.444 168 D N 2.122 122.405 120.400 -0.194 0.000 2.106 168 D HA -0.161 4.320 4.640 -0.265 0.000 0.191 168 D C 2.705 178.884 176.300 -0.202 0.000 0.997 168 D CA 2.166 56.048 54.000 -0.197 0.000 0.834 168 D CB -0.634 40.101 40.800 -0.109 0.000 0.956 168 D HN 0.688 nan 8.370 nan 0.000 0.448 169 S N 0.625 116.216 115.700 -0.182 0.000 2.370 169 S HA -0.153 4.158 4.470 -0.265 0.000 0.226 169 S C 2.181 176.643 174.600 -0.229 0.000 1.033 169 S CA 0.671 58.764 58.200 -0.179 0.000 1.011 169 S CB -0.578 62.528 63.200 -0.155 0.000 0.852 169 S HN 0.069 nan 8.310 nan 0.000 0.457 170 L N 1.246 122.282 121.223 -0.312 0.000 2.083 170 L HA 0.144 4.324 4.340 -0.265 0.000 0.209 170 L C 2.452 179.182 176.870 -0.233 0.000 1.083 170 L CA 1.387 56.057 54.840 -0.283 0.000 0.752 170 L CB -0.635 41.242 42.059 -0.303 0.000 0.899 170 L HN 0.353 nan 8.230 nan 0.000 0.433 171 I N -1.250 119.141 120.570 -0.298 0.000 2.439 171 I HA -0.245 3.766 4.170 -0.265 0.000 0.251 171 I C 2.359 178.374 176.117 -0.169 0.000 1.139 171 I CA 1.601 62.710 61.300 -0.317 0.000 1.438 171 I CB -0.465 37.151 38.000 -0.638 0.000 1.085 171 I HN 0.419 nan 8.210 nan 0.000 0.427 172 T N -1.051 113.404 114.554 -0.165 0.000 3.009 172 T HA -0.090 4.101 4.350 -0.265 0.000 0.258 172 T C 1.982 176.585 174.700 -0.161 0.000 1.063 172 T CA 0.386 62.417 62.100 -0.116 0.000 1.139 172 T CB -0.291 68.523 68.868 -0.091 0.000 0.890 172 T HN 0.404 nan 8.240 nan 0.000 0.471 173 R N 2.708 123.102 120.500 -0.177 0.000 2.148 173 R HA 0.054 4.235 4.340 -0.265 0.000 0.223 173 R C 0.317 176.465 176.300 -0.253 0.000 1.088 173 R CA 1.174 57.166 56.100 -0.180 0.000 0.985 173 R CB -0.467 29.745 30.300 -0.148 0.000 0.880 173 R HN 0.640 nan 8.270 nan 0.000 0.451 174 N N -2.005 116.501 118.700 -0.323 0.000 3.339 174 N HA 0.164 4.745 4.740 -0.265 0.000 0.275 174 N C -0.887 174.331 175.510 -0.486 0.000 1.514 174 N CA -0.823 51.928 53.050 -0.498 0.000 0.879 174 N CB 0.113 38.443 38.487 -0.262 0.000 1.557 174 N HN -0.141 nan 8.380 nan 0.000 0.524 175 F N -0.001 119.965 119.950 0.026 0.000 2.465 175 F HA 0.558 4.931 4.527 -0.256 0.000 0.200 175 F C 1.042 176.879 175.800 0.061 0.000 0.882 175 F CA -0.185 57.843 58.000 0.048 0.000 1.036 175 F CB -0.778 38.263 39.000 0.069 0.000 2.209 175 F HN 0.493 nan 8.300 nan 0.000 0.669 176 S N 0.247 116.133 115.700 0.310 0.000 3.550 176 S HA -0.255 4.056 4.470 -0.265 0.000 0.372 176 S C 0.343 175.070 174.600 0.212 0.000 0.966 176 S CA 0.700 59.035 58.200 0.224 0.000 1.229 176 S CB -2.006 61.300 63.200 0.176 0.000 0.917 176 S HN 0.631 nan 8.310 nan 0.000 0.496 177 N N -1.085 117.758 118.700 0.239 0.000 2.280 177 N HA 0.133 4.714 4.740 -0.265 0.000 0.192 177 N C 1.293 176.929 175.510 0.210 0.000 1.109 177 N CA -0.083 53.060 53.050 0.155 0.000 0.855 177 N CB 0.010 38.605 38.487 0.179 0.000 0.974 177 N HN 0.545 nan 8.380 nan 0.000 0.482 178 Y N 1.613 122.019 120.300 0.177 0.000 2.165 178 Y HA -0.226 4.159 4.550 -0.274 0.000 0.286 178 Y C 2.357 178.290 175.900 0.055 0.000 1.155 178 Y CA 1.538 59.730 58.100 0.154 0.000 1.164 178 Y CB -0.019 38.475 38.460 0.057 0.000 0.978 178 Y HN 0.015 nan 8.280 nan 0.000 0.513 179 S N -0.869 114.909 115.700 0.130 0.000 2.383 179 S HA -0.168 4.143 4.470 -0.265 0.000 0.227 179 S C 2.098 176.415 174.600 -0.471 0.000 1.026 179 S CA 1.302 59.399 58.200 -0.171 0.000 0.981 179 S CB -0.372 62.706 63.200 -0.203 0.000 0.818 179 S HN 0.477 nan 8.310 nan 0.000 0.472 180 S N 0.682 116.191 115.700 -0.317 0.000 2.368 180 S HA -0.073 4.238 4.470 -0.265 0.000 0.224 180 S C 1.423 175.797 174.600 -0.377 0.000 1.029 180 S CA 0.856 58.837 58.200 -0.366 0.000 0.988 180 S CB -0.507 62.550 63.200 -0.238 0.000 0.838 180 S HN 0.656 nan 8.310 nan 0.000 0.462 181 W N 1.295 122.397 121.300 -0.329 0.000 2.358 181 W HA -0.135 4.378 4.660 -0.244 0.000 0.303 181 W C 2.560 178.837 176.519 -0.402 0.000 1.208 181 W CA 1.194 58.217 57.345 -0.537 0.000 1.274 181 W CB -0.600 28.455 29.460 -0.674 0.000 1.138 181 W HN 0.467 nan 8.180 nan 0.000 0.515 182 H N -1.383 117.577 119.070 -0.183 0.000 2.319 182 H HA -0.317 4.078 4.556 -0.268 0.000 0.299 182 H C 2.125 177.400 175.328 -0.088 0.000 1.092 182 H CA 2.346 58.286 56.048 -0.180 0.000 1.302 182 H CB -0.898 28.750 29.762 -0.190 0.000 1.373 182 H HN 0.115 nan 8.280 nan 0.000 0.497 183 Y N 1.694 121.710 120.300 -0.473 0.000 2.181 183 Y HA -0.126 4.264 4.550 -0.267 0.000 0.288 183 Y C 2.440 178.183 175.900 -0.262 0.000 1.146 183 Y CA 1.683 59.538 58.100 -0.407 0.000 1.164 183 Y CB -0.469 37.772 38.460 -0.364 0.000 0.982 183 Y HN 0.206 nan 8.280 nan 0.000 0.515 184 R N -0.294 120.127 120.500 -0.130 0.000 2.091 184 R HA -0.161 4.020 4.340 -0.265 0.000 0.238 184 R C 2.582 178.917 176.300 0.057 0.000 1.136 184 R CA 1.723 57.784 56.100 -0.066 0.000 0.959 184 R CB -0.596 29.701 30.300 -0.004 0.000 0.856 184 R HN 0.471 nan 8.270 nan 0.000 0.437 185 S N -0.096 115.613 115.700 0.015 0.000 2.419 185 S HA -0.165 4.146 4.470 -0.265 0.000 0.235 185 S C 2.074 176.572 174.600 -0.171 0.000 1.019 185 S CA 1.335 59.412 58.200 -0.205 0.000 0.982 185 S CB -0.404 62.374 63.200 -0.704 0.000 0.789 185 S HN 0.392 nan 8.310 nan 0.000 0.490 186 C N 0.522 119.715 119.300 -0.178 0.000 2.512 186 C HA 0.421 4.722 4.460 -0.265 0.000 0.276 186 C C 2.559 177.542 174.990 -0.012 0.000 1.368 186 C CA -0.249 58.719 59.018 -0.083 0.000 1.755 186 C CB -1.365 26.333 27.740 -0.071 0.000 2.008 186 C HN 0.553 nan 8.230 nan 0.000 0.511 187 L N 0.316 121.508 121.223 -0.052 0.000 2.095 187 L HA -0.038 4.143 4.340 -0.265 0.000 0.204 187 L C 2.503 179.385 176.870 0.020 0.000 1.080 187 L CA 1.196 55.991 54.840 -0.075 0.000 0.759 187 L CB -0.518 41.400 42.059 -0.235 0.000 0.914 187 L HN 0.318 nan 8.230 nan 0.000 0.439 188 L N -0.099 121.181 121.223 0.096 0.000 2.012 188 L HA -0.173 4.008 4.340 -0.265 0.000 0.210 188 L C -0.232 176.774 176.870 0.226 0.000 1.073 188 L CA 1.543 56.502 54.840 0.198 0.000 0.748 188 L CB -1.636 40.579 42.059 0.259 0.000 0.891 188 L HN 0.209 nan 8.230 nan 0.000 0.431 189 P HA -0.180 nan 4.420 nan 0.000 0.219 189 P C 1.338 178.699 177.300 0.102 0.000 1.146 189 P CA 1.207 64.402 63.100 0.159 0.000 0.808 189 P CB 0.004 31.793 31.700 0.149 0.000 0.779 190 Q N -1.068 118.767 119.800 0.059 0.000 2.172 190 Q HA -0.021 4.159 4.340 -0.265 0.000 0.200 190 Q C 1.974 177.944 176.000 -0.050 0.000 0.964 190 Q CA 0.862 56.670 55.803 0.007 0.000 0.855 190 Q CB -0.516 28.218 28.738 -0.007 0.000 0.918 190 Q HN 0.294 nan 8.270 nan 0.000 0.444 191 L N -0.076 121.095 121.223 -0.086 0.000 2.291 191 L HA -0.088 4.093 4.340 -0.265 0.000 0.214 191 L C 0.531 177.027 176.870 -0.624 0.000 1.120 191 L CA 0.736 55.375 54.840 -0.336 0.000 0.799 191 L CB 0.233 42.077 42.059 -0.358 0.000 0.925 191 L HN 0.264 nan 8.230 nan 0.000 0.446 192 H N -1.187 117.891 119.070 0.013 0.000 2.514 192 H HA 0.323 4.720 4.556 -0.265 0.000 0.226 192 H C -2.264 173.073 175.328 0.014 0.000 1.421 192 H CA -1.443 54.612 56.048 0.011 0.000 1.394 192 H CB 0.184 29.953 29.762 0.012 0.000 1.701 192 H HN 0.096 nan 8.280 nan 0.000 0.515 203 L N 2.059 123.198 121.223 -0.140 0.000 2.343 203 L HA 0.743 4.924 4.340 -0.265 0.000 0.275 203 L C -1.888 174.899 176.870 -0.138 0.000 1.056 203 L CA -2.568 52.191 54.840 -0.134 0.000 0.804 203 L CB 1.335 43.274 42.059 -0.201 0.000 1.203 203 L HN 0.421 nan 8.230 nan 0.000 0.440 204 P HA 0.024 nan 4.420 nan 0.000 0.265 204 P C 0.621 177.834 177.300 -0.145 0.000 1.193 204 P CA 0.029 63.046 63.100 -0.139 0.000 0.765 204 P CB 0.575 32.168 31.700 -0.177 0.000 0.823 205 E N 3.381 123.517 120.200 -0.107 0.000 2.097 205 E HA -0.322 3.869 4.350 -0.265 0.000 0.196 205 E C 1.648 178.193 176.600 -0.093 0.000 1.000 205 E CA 1.679 58.021 56.400 -0.097 0.000 0.804 205 E CB -0.180 29.478 29.700 -0.071 0.000 0.740 205 E HN 0.500 nan 8.360 nan 0.000 0.454 206 N N 0.424 119.072 118.700 -0.086 0.000 2.149 206 N HA -0.162 4.419 4.740 -0.265 0.000 0.188 206 N C 1.872 177.328 175.510 -0.089 0.000 1.019 206 N CA 1.810 54.817 53.050 -0.071 0.000 0.857 206 N CB -0.566 37.889 38.487 -0.054 0.000 0.997 206 N HN 0.158 nan 8.380 nan 0.000 0.426 207 V N 1.128 120.950 119.914 -0.153 0.000 2.307 207 V HA -0.151 3.810 4.120 -0.265 0.000 0.245 207 V C 2.646 178.676 176.094 -0.106 0.000 1.045 207 V CA 1.084 63.282 62.300 -0.170 0.000 1.024 207 V CB -0.772 30.830 31.823 -0.370 0.000 0.651 207 V HN 0.193 nan 8.190 nan 0.000 0.449 208 L N -0.113 121.030 121.223 -0.134 0.000 2.013 208 L HA -0.181 4.000 4.340 -0.265 0.000 0.212 208 L C 2.248 179.069 176.870 -0.082 0.000 1.073 208 L CA 1.926 56.687 54.840 -0.132 0.000 0.753 208 L CB -0.723 41.231 42.059 -0.174 0.000 0.890 208 L HN 0.207 nan 8.230 nan 0.000 0.432 209 L N -0.977 120.207 121.223 -0.065 0.000 2.042 209 L HA -0.286 3.894 4.340 -0.265 0.000 0.210 209 L C 2.575 179.439 176.870 -0.010 0.000 1.076 209 L CA 1.665 56.484 54.840 -0.035 0.000 0.749 209 L CB -0.586 41.454 42.059 -0.032 0.000 0.893 209 L HN 0.263 nan 8.230 nan 0.000 0.432 210 K N -0.524 119.872 120.400 -0.007 0.000 2.097 210 K HA -0.155 4.006 4.320 -0.265 0.000 0.205 210 K C 2.154 178.785 176.600 0.051 0.000 1.050 210 K CA 0.951 57.249 56.287 0.019 0.000 0.938 210 K CB 0.017 32.529 32.500 0.020 0.000 0.718 210 K HN 0.133 nan 8.250 nan 0.000 0.442 211 E N 0.853 121.092 120.200 0.064 0.000 2.077 211 E HA -0.140 4.051 4.350 -0.265 0.000 0.193 211 E C 2.003 178.678 176.600 0.126 0.000 0.989 211 E CA 1.017 57.506 56.400 0.149 0.000 0.800 211 E CB -0.156 29.643 29.700 0.164 0.000 0.746 211 E HN 0.282 nan 8.360 nan 0.000 0.452 212 L N 0.667 121.919 121.223 0.047 0.000 2.083 212 L HA -0.188 3.993 4.340 -0.265 0.000 0.209 212 L C 2.597 179.472 176.870 0.009 0.000 1.083 212 L CA 1.393 56.259 54.840 0.043 0.000 0.752 212 L CB -0.323 41.753 42.059 0.027 0.000 0.899 212 L HN 0.179 nan 8.230 nan 0.000 0.433 213 E N 0.455 120.663 120.200 0.014 0.000 2.072 213 E HA -0.258 3.933 4.350 -0.265 0.000 0.191 213 E C 2.254 178.845 176.600 -0.015 0.000 0.985 213 E CA 0.956 57.355 56.400 -0.002 0.000 0.801 213 E CB -0.021 29.687 29.700 0.013 0.000 0.750 213 E HN 0.282 nan 8.360 nan 0.000 0.452 214 L N 0.403 121.651 121.223 0.042 0.000 2.046 214 L HA -0.114 4.067 4.340 -0.265 0.000 0.208 214 L C 2.381 179.300 176.870 0.081 0.000 1.077 214 L CA 1.262 56.159 54.840 0.096 0.000 0.747 214 L CB -0.386 41.787 42.059 0.191 0.000 0.896 214 L HN 0.153 nan 8.230 nan 0.000 0.432 215 V N -0.430 119.474 119.914 -0.017 0.000 2.488 215 V HA -0.243 3.718 4.120 -0.265 0.000 0.246 215 V C 2.488 178.084 176.094 -0.830 0.000 1.046 215 V CA 1.705 63.826 62.300 -0.298 0.000 1.053 215 V CB -0.094 31.571 31.823 -0.262 0.000 0.679 215 V HN 0.840 nan 8.190 nan 0.000 0.458 216 Q N -0.565 118.703 119.800 -0.886 0.000 2.245 216 Q HA -0.122 4.058 4.340 -0.265 0.000 0.201 216 Q C 1.709 177.213 176.000 -0.825 0.000 0.955 216 Q CA 2.228 57.089 55.803 -1.570 0.000 0.870 216 Q CB -0.747 27.507 28.738 -0.807 0.000 0.945 216 Q HN 0.715 nan 8.270 nan 0.000 0.461 217 N N 0.881 119.388 118.700 -0.321 0.000 2.036 217 N HA -0.241 4.340 4.740 -0.265 0.000 0.195 217 N C 1.855 177.288 175.510 -0.127 0.000 1.037 217 N CA 1.267 54.255 53.050 -0.102 0.000 0.855 217 N CB -0.302 38.172 38.487 -0.023 0.000 1.033 217 N HN 0.448 nan 8.380 nan 0.000 0.423 218 A N 1.663 124.381 122.820 -0.171 0.000 1.851 218 A HA -0.192 3.969 4.320 -0.265 0.000 0.216 218 A C 1.941 179.402 177.584 -0.205 0.000 1.195 218 A CA 1.850 53.847 52.037 -0.067 0.000 0.622 218 A CB -1.178 17.883 19.000 0.102 0.000 0.831 218 A HN 0.528 nan 8.150 nan 0.000 0.444 219 F N -2.265 117.364 119.950 -0.534 0.000 2.502 219 F HA 0.161 4.570 4.527 -0.197 0.000 0.298 219 F C 1.440 176.897 175.800 -0.572 0.000 1.111 219 F CA 0.032 57.531 58.000 -0.835 0.000 1.445 219 F CB -0.973 36.938 39.000 -1.814 0.000 1.081 219 F HN 0.095 nan 8.300 nan 0.000 0.558 220 F N 1.021 120.950 119.950 -0.035 0.000 2.416 220 F HA 0.038 4.410 4.527 -0.259 0.000 0.296 220 F C 2.416 178.236 175.800 0.034 0.000 1.099 220 F CA 1.038 59.068 58.000 0.050 0.000 1.427 220 F CB -1.377 37.627 39.000 0.007 0.000 1.079 220 F HN -0.036 nan 8.300 nan 0.000 0.536 221 T N -1.266 113.373 114.554 0.141 0.000 2.737 221 T HA -0.159 4.032 4.350 -0.265 0.000 0.265 221 T C 0.465 175.206 174.700 0.068 0.000 1.038 221 T CA 1.628 63.812 62.100 0.139 0.000 1.144 221 T CB -0.239 68.740 68.868 0.185 0.000 0.866 221 T HN -0.011 nan 8.240 nan 0.000 0.434 222 D N 0.459 120.810 120.400 -0.082 0.000 2.378 222 D HA 0.299 4.780 4.640 -0.265 0.000 0.265 222 D C -2.310 173.933 176.300 -0.095 0.000 1.229 222 D CA -2.374 51.477 54.000 -0.249 0.000 0.914 222 D CB 1.457 41.688 40.800 -0.948 0.000 1.140 222 D HN -0.044 nan 8.370 nan 0.000 0.516 223 P HA -0.025 nan 4.420 nan 0.000 0.225 223 P C 0.636 178.146 177.300 0.351 0.000 1.148 223 P CA 0.611 63.883 63.100 0.288 0.000 0.779 223 P CB 0.290 32.183 31.700 0.322 0.000 0.780 224 N N -0.515 118.281 118.700 0.160 0.000 2.398 224 N HA -0.045 4.536 4.740 -0.265 0.000 0.188 224 N C 0.214 175.749 175.510 0.042 0.000 1.122 224 N CA 0.416 53.556 53.050 0.150 0.000 0.866 224 N CB -0.401 38.154 38.487 0.113 0.000 0.970 224 N HN 0.225 nan 8.380 nan 0.000 0.462 225 D N 1.498 121.873 120.400 -0.042 0.000 2.348 225 D HA 0.021 4.502 4.640 -0.265 0.000 0.259 225 D C 1.115 177.352 176.300 -0.106 0.000 1.296 225 D CA -0.011 53.935 54.000 -0.089 0.000 0.931 225 D CB 0.576 41.279 40.800 -0.162 0.000 1.067 225 D HN 0.056 nan 8.370 nan 0.000 0.503 226 Q N 1.976 121.658 119.800 -0.196 0.000 2.173 226 Q HA -0.251 3.930 4.340 -0.265 0.000 0.208 226 Q C 2.034 178.017 176.000 -0.028 0.000 0.989 226 Q CA 1.818 57.334 55.803 -0.478 0.000 0.872 226 Q CB -0.201 28.428 28.738 -0.183 0.000 0.909 226 Q HN 0.713 nan 8.270 nan 0.000 0.420 227 S N 0.582 116.373 115.700 0.152 0.000 2.368 227 S HA -0.158 4.153 4.470 -0.265 0.000 0.225 227 S C 2.176 176.704 174.600 -0.121 0.000 1.030 227 S CA 1.006 59.356 58.200 0.251 0.000 0.999 227 S CB -0.386 63.041 63.200 0.379 0.000 0.844 227 S HN 0.412 nan 8.310 nan 0.000 0.459 228 A N 0.679 123.320 122.820 -0.298 0.000 1.933 228 A HA 0.037 4.197 4.320 -0.265 0.000 0.218 228 A C 1.905 179.296 177.584 -0.322 0.000 1.175 228 A CA 1.198 52.870 52.037 -0.609 0.000 0.628 228 A CB -1.266 17.437 19.000 -0.495 0.000 0.814 228 A HN 0.797 nan 8.150 nan 0.000 0.444 229 W N -1.442 119.728 121.300 -0.216 0.000 2.381 229 W HA -0.037 4.559 4.660 -0.107 0.000 0.301 229 W C 1.969 178.420 176.519 -0.113 0.000 1.205 229 W CA 0.489 57.674 57.345 -0.267 0.000 1.285 229 W CB -0.579 28.581 29.460 -0.499 0.000 1.133 229 W HN 0.328 nan 8.180 nan 0.000 0.521 230 F N -1.499 118.540 119.950 0.149 0.000 2.134 230 F HA -0.246 4.165 4.527 -0.193 0.000 0.299 230 F C 2.338 178.229 175.800 0.152 0.000 1.097 230 F CA 1.611 59.720 58.000 0.181 0.000 1.264 230 F CB -1.022 38.115 39.000 0.229 0.000 1.001 230 F HN -0.130 nan 8.300 nan 0.000 0.479 231 Y N -0.459 119.877 120.300 0.060 0.000 2.263 231 Y HA -0.240 4.148 4.550 -0.270 0.000 0.292 231 Y C 2.847 178.814 175.900 0.112 0.000 1.130 231 Y CA 1.831 59.919 58.100 -0.019 0.000 1.179 231 Y CB -0.721 37.474 38.460 -0.443 0.000 0.998 231 Y HN 0.113 nan 8.280 nan 0.000 0.532 232 H N 0.566 119.660 119.070 0.041 0.000 2.353 232 H HA -0.169 4.218 4.556 -0.283 0.000 0.300 232 H C 2.400 177.750 175.328 0.036 0.000 1.090 232 H CA 1.783 57.846 56.048 0.026 0.000 1.327 232 H CB -0.083 29.768 29.762 0.149 0.000 1.383 232 H HN 0.339 nan 8.280 nan 0.000 0.508 233 R N -0.412 120.176 120.500 0.146 0.000 2.105 233 R HA -0.200 3.981 4.340 -0.265 0.000 0.239 233 R C 2.379 178.706 176.300 0.046 0.000 1.135 233 R CA 1.950 58.105 56.100 0.091 0.000 0.967 233 R CB -0.551 29.858 30.300 0.181 0.000 0.861 233 R HN 0.386 nan 8.270 nan 0.000 0.442 234 W N 1.115 122.352 121.300 -0.105 0.000 2.354 234 W HA -0.166 4.328 4.660 -0.277 0.000 0.315 234 W C 1.578 177.956 176.519 -0.235 0.000 1.206 234 W CA 1.432 58.687 57.345 -0.151 0.000 1.290 234 W CB -0.569 28.781 29.460 -0.183 0.000 1.152 234 W HN 0.041 nan 8.180 nan 0.000 0.489 235 L N 0.124 121.030 121.223 -0.528 0.000 2.013 235 L HA -0.292 3.889 4.340 -0.265 0.000 0.212 235 L C 2.493 179.049 176.870 -0.523 0.000 1.073 235 L CA 1.184 55.616 54.840 -0.680 0.000 0.753 235 L CB -1.283 40.479 42.059 -0.495 0.000 0.890 235 L HN 0.055 nan 8.230 nan 0.000 0.432 236 L N 0.083 121.038 121.223 -0.446 0.000 2.127 236 L HA -0.149 4.032 4.340 -0.265 0.000 0.211 236 L C 2.395 179.117 176.870 -0.247 0.000 1.089 236 L CA 1.992 56.637 54.840 -0.325 0.000 0.757 236 L CB -1.325 40.566 42.059 -0.280 0.000 0.899 236 L HN 0.227 nan 8.230 nan 0.000 0.434 237 G N -2.242 106.402 108.800 -0.259 0.000 2.683 237 G HA2 0.064 3.865 3.960 -0.265 0.000 0.213 237 G HA3 0.064 3.865 3.960 -0.265 0.000 0.213 237 G C 1.321 176.055 174.900 -0.276 0.000 1.142 237 G CA 0.468 45.445 45.100 -0.205 0.000 0.793 237 G HN 0.442 nan 8.290 nan 0.000 0.534 238 A N 0.057 122.604 122.820 -0.455 0.000 2.337 238 A HA 0.637 4.798 4.320 -0.265 0.000 0.227 238 A C 1.248 178.638 177.584 -0.323 0.000 1.259 238 A CA 0.665 52.402 52.037 -0.500 0.000 0.870 238 A CB -0.113 18.327 19.000 -0.934 0.000 0.927 238 A HN 0.488 nan 8.150 nan 0.000 0.497 239 G N -1.429 107.224 108.800 -0.244 0.000 3.209 239 G HA2 0.395 4.196 3.960 -0.265 0.000 0.236 239 G HA3 0.395 4.196 3.960 -0.265 0.000 0.236 239 G C 1.168 175.997 174.900 -0.119 0.000 1.329 239 G CA 0.570 45.565 45.100 -0.175 0.000 1.015 239 G HN 0.509 nan 8.290 nan 0.000 0.571 240 S N -1.200 114.443 115.700 -0.095 0.000 2.374 240 S HA 0.306 4.617 4.470 -0.265 0.000 0.227 240 S C 1.359 175.926 174.600 -0.055 0.000 1.037 240 S CA 1.461 59.621 58.200 -0.067 0.000 1.024 240 S CB -0.798 62.368 63.200 -0.057 0.000 0.861 240 S HN 2.580 nan 8.310 nan 0.000 0.456 241 G N -0.450 108.314 108.800 -0.059 0.000 2.674 241 G HA2 0.346 4.147 3.960 -0.265 0.000 0.686 241 G HA3 0.346 4.147 3.960 -0.265 0.000 0.686 241 G C 0.171 175.049 174.900 -0.037 0.000 1.195 241 G CA 0.263 45.336 45.100 -0.045 0.000 0.776 241 G HN 0.761 nan 8.290 nan 0.000 0.654 242 R N -0.733 119.748 120.500 -0.031 0.000 2.148 242 R HA 0.227 4.408 4.340 -0.265 0.000 0.227 242 R C 3.052 179.345 176.300 -0.012 0.000 1.103 242 R CA 3.096 59.184 56.100 -0.021 0.000 0.983 242 R CB -1.505 28.784 30.300 -0.017 0.000 0.874 242 R HN 2.298 nan 8.270 nan 0.000 0.451 243 C N 0.077 119.370 119.300 -0.012 0.000 2.500 243 C HA 0.493 4.794 4.460 -0.265 0.000 0.273 243 C C 2.280 177.263 174.990 -0.013 0.000 1.428 243 C CA 1.381 60.394 59.018 -0.009 0.000 1.766 243 C CB -0.359 27.378 27.740 -0.006 0.000 1.817 243 C HN 0.673 nan 8.230 nan 0.000 0.543 244 E N -0.127 120.063 120.200 -0.018 0.000 2.548 244 E HA 0.527 4.718 4.350 -0.265 0.000 0.206 244 E C 0.373 176.960 176.600 -0.023 0.000 1.005 244 E CA -0.356 56.032 56.400 -0.020 0.000 0.951 244 E CB -0.572 29.113 29.700 -0.024 0.000 1.035 244 E HN 0.705 nan 8.360 nan 0.000 0.470 245 L N 3.025 124.236 121.223 -0.020 0.000 2.660 245 L HA 0.066 4.247 4.340 -0.265 0.000 0.272 245 L C 1.255 178.116 176.870 -0.016 0.000 1.194 245 L CA -0.075 54.753 54.840 -0.020 0.000 0.945 245 L CB 0.242 42.294 42.059 -0.012 0.000 1.212 245 L HN 0.478 nan 8.230 nan 0.000 0.490 246 S N 2.408 118.096 115.700 -0.020 0.000 2.572 246 S HA 0.011 4.322 4.470 -0.265 0.000 0.267 246 S C 1.300 175.894 174.600 -0.010 0.000 1.361 246 S CA -0.252 57.938 58.200 -0.016 0.000 1.009 246 S CB 1.416 64.604 63.200 -0.020 0.000 0.888 246 S HN 0.539 nan 8.310 nan 0.000 0.553 247 V N 0.288 120.198 119.914 -0.007 0.000 2.407 247 V HA -0.145 3.816 4.120 -0.265 0.000 0.248 247 V C 2.220 178.313 176.094 -0.002 0.000 1.055 247 V CA 2.371 64.669 62.300 -0.003 0.000 1.049 247 V CB -1.277 30.545 31.823 -0.002 0.000 0.662 247 V HN 1.051 nan 8.190 nan 0.000 0.455 248 E N 0.250 120.447 120.200 -0.005 0.000 2.106 248 E HA -0.259 3.932 4.350 -0.265 0.000 0.192 248 E C 2.323 178.920 176.600 -0.005 0.000 0.984 248 E CA 1.496 57.894 56.400 -0.004 0.000 0.806 248 E CB -0.200 29.495 29.700 -0.008 0.000 0.750 248 E HN 0.746 nan 8.360 nan 0.000 0.458 249 K N 0.090 120.483 120.400 -0.011 0.000 2.062 249 K HA -0.087 4.073 4.320 -0.265 0.000 0.205 249 K C 2.316 178.913 176.600 -0.005 0.000 1.051 249 K CA 1.172 57.450 56.287 -0.015 0.000 0.941 249 K CB -0.179 32.303 32.500 -0.030 0.000 0.719 249 K HN 0.001 nan 8.250 nan 0.000 0.440 250 S N -0.090 115.609 115.700 -0.001 0.000 2.365 250 S HA -0.165 4.145 4.470 -0.265 0.000 0.225 250 S C 1.759 176.370 174.600 0.019 0.000 1.039 250 S CA 2.220 60.427 58.200 0.010 0.000 1.033 250 S CB -0.504 62.703 63.200 0.012 0.000 0.887 250 S HN 0.472 nan 8.310 nan 0.000 0.447 251 T N 1.427 115.991 114.554 0.015 0.000 2.777 251 T HA -0.014 4.177 4.350 -0.265 0.000 0.266 251 T C 1.856 176.570 174.700 0.024 0.000 1.040 251 T CA 1.322 63.434 62.100 0.020 0.000 1.141 251 T CB -0.460 68.417 68.868 0.014 0.000 0.868 251 T HN 0.265 nan 8.240 nan 0.000 0.444 252 V N 1.736 121.663 119.914 0.021 0.000 2.287 252 V HA -0.137 3.824 4.120 -0.265 0.000 0.248 252 V C 2.488 178.611 176.094 0.048 0.000 1.053 252 V CA 1.544 63.862 62.300 0.031 0.000 1.027 252 V CB -0.673 31.163 31.823 0.021 0.000 0.646 252 V HN 0.452 nan 8.190 nan 0.000 0.447 253 L N -0.601 120.644 121.223 0.037 0.000 2.046 253 L HA -0.185 3.996 4.340 -0.265 0.000 0.208 253 L C 2.768 179.661 176.870 0.038 0.000 1.077 253 L CA 1.340 56.205 54.840 0.042 0.000 0.747 253 L CB -0.725 41.342 42.059 0.013 0.000 0.896 253 L HN 0.351 nan 8.230 nan 0.000 0.432 254 Q N -0.596 119.224 119.800 0.034 0.000 2.124 254 Q HA -0.193 3.987 4.340 -0.265 0.000 0.202 254 Q C 2.465 178.489 176.000 0.040 0.000 0.977 254 Q CA 1.809 57.633 55.803 0.034 0.000 0.850 254 Q CB -0.370 28.398 28.738 0.049 0.000 0.901 254 Q HN 0.418 nan 8.270 nan 0.000 0.429 255 S N 0.684 116.412 115.700 0.047 0.000 2.368 255 S HA -0.152 4.159 4.470 -0.265 0.000 0.225 255 S C 1.727 176.378 174.600 0.084 0.000 1.030 255 S CA 1.002 59.233 58.200 0.051 0.000 0.999 255 S CB 0.047 63.273 63.200 0.043 0.000 0.844 255 S HN 0.329 nan 8.310 nan 0.000 0.459 256 E N 0.357 120.628 120.200 0.120 0.000 2.118 256 E HA -0.166 4.025 4.350 -0.265 0.000 0.195 256 E C 2.074 178.780 176.600 0.177 0.000 0.992 256 E CA 1.303 57.827 56.400 0.206 0.000 0.804 256 E CB -0.327 29.510 29.700 0.227 0.000 0.741 256 E HN 0.450 nan 8.360 nan 0.000 0.458 257 L N 1.711 122.982 121.223 0.080 0.000 2.017 257 L HA -0.187 3.993 4.340 -0.265 0.000 0.208 257 L C 2.015 178.904 176.870 0.031 0.000 1.073 257 L CA 1.853 56.698 54.840 0.009 0.000 0.745 257 L CB -0.273 41.737 42.059 -0.081 0.000 0.894 257 L HN -0.071 nan 8.230 nan 0.000 0.432 258 E N -0.400 119.825 120.200 0.042 0.000 2.150 258 E HA -0.126 4.065 4.350 -0.265 0.000 0.193 258 E C 2.307 178.934 176.600 0.045 0.000 0.985 258 E CA 1.282 57.704 56.400 0.037 0.000 0.814 258 E CB -0.345 29.371 29.700 0.027 0.000 0.752 258 E HN 0.528 nan 8.360 nan 0.000 0.466 259 S N 0.179 115.922 115.700 0.071 0.000 2.383 259 S HA -0.119 4.192 4.470 -0.265 0.000 0.227 259 S C 2.133 176.860 174.600 0.212 0.000 1.026 259 S CA 0.794 59.010 58.200 0.026 0.000 0.981 259 S CB -0.214 62.993 63.200 0.012 0.000 0.818 259 S HN 0.340 nan 8.310 nan 0.000 0.472 260 C N 1.622 121.111 119.300 0.313 0.000 2.457 260 C HA 0.055 4.356 4.460 -0.265 0.000 0.278 260 C C 2.534 177.620 174.990 0.160 0.000 1.309 260 C CA 0.384 59.580 59.018 0.296 0.000 1.735 260 C CB -0.869 26.967 27.740 0.161 0.000 1.992 260 C HN 0.574 nan 8.230 nan 0.000 0.493 261 K N 0.925 121.384 120.400 0.099 0.000 2.057 261 K HA -0.118 4.043 4.320 -0.265 0.000 0.207 261 K C 2.356 179.010 176.600 0.089 0.000 1.049 261 K CA 1.915 58.257 56.287 0.092 0.000 0.931 261 K CB -0.238 32.309 32.500 0.078 0.000 0.714 261 K HN 0.649 nan 8.250 nan 0.000 0.440 262 E N 1.481 121.723 120.200 0.070 0.000 2.077 262 E HA -0.163 4.027 4.350 -0.265 0.000 0.193 262 E C 1.842 178.490 176.600 0.080 0.000 0.989 262 E CA 1.328 57.756 56.400 0.046 0.000 0.800 262 E CB -0.834 28.859 29.700 -0.011 0.000 0.746 262 E HN 0.187 nan 8.360 nan 0.000 0.452 263 L N 0.837 122.149 121.223 0.148 0.000 2.042 263 L HA -0.210 3.971 4.340 -0.265 0.000 0.210 263 L C 2.710 179.670 176.870 0.150 0.000 1.076 263 L CA 2.851 57.819 54.840 0.214 0.000 0.749 263 L CB -0.491 41.823 42.059 0.424 0.000 0.893 263 L HN 0.581 nan 8.230 nan 0.000 0.432 264 Q N -0.694 119.181 119.800 0.124 0.000 2.096 264 Q HA -0.251 3.929 4.340 -0.265 0.000 0.204 264 Q C 2.031 178.072 176.000 0.068 0.000 0.982 264 Q CA 2.017 57.872 55.803 0.087 0.000 0.850 264 Q CB -0.142 28.660 28.738 0.106 0.000 0.901 264 Q HN 0.670 nan 8.270 nan 0.000 0.422 265 E N 0.165 120.406 120.200 0.067 0.000 2.051 265 E HA -0.186 4.004 4.350 -0.265 0.000 0.192 265 E C 2.112 178.741 176.600 0.048 0.000 0.991 265 E CA 1.332 57.762 56.400 0.049 0.000 0.799 265 E CB -0.088 29.638 29.700 0.043 0.000 0.748 265 E HN 0.427 nan 8.360 nan 0.000 0.449 266 L N 0.468 121.728 121.223 0.062 0.000 2.217 266 L HA -0.059 4.122 4.340 -0.265 0.000 0.211 266 L C 0.749 177.659 176.870 0.067 0.000 1.107 266 L CA 0.758 55.636 54.840 0.064 0.000 0.783 266 L CB 0.068 42.174 42.059 0.078 0.000 0.919 266 L HN -0.054 nan 8.230 nan 0.000 0.442 267 E N -0.555 119.688 120.200 0.072 0.000 3.132 267 E HA 0.192 4.383 4.350 -0.265 0.000 0.241 267 E C -2.045 174.578 176.600 0.039 0.000 1.196 267 E CA -1.243 55.196 56.400 0.065 0.000 0.869 267 E CB 1.183 30.940 29.700 0.096 0.000 1.387 267 E HN 0.055 nan 8.360 nan 0.000 0.393 268 P HA -0.021 nan 4.420 nan 0.000 0.237 268 P C 0.999 178.290 177.300 -0.015 0.000 1.178 268 P CA 0.777 63.881 63.100 0.005 0.000 0.766 268 P CB 0.309 32.011 31.700 0.004 0.000 0.876 269 E N -0.381 119.813 120.200 -0.011 0.000 2.479 269 E HA -0.009 4.181 4.350 -0.265 0.000 0.193 269 E C 0.756 177.322 176.600 -0.057 0.000 1.049 269 E CA -0.150 56.231 56.400 -0.031 0.000 0.870 269 E CB -0.874 28.818 29.700 -0.014 0.000 0.944 269 E HN 0.123 nan 8.360 nan 0.000 0.492 270 N N 1.121 119.792 118.700 -0.048 0.000 2.399 270 N HA 0.021 4.602 4.740 -0.265 0.000 0.259 270 N C 0.941 176.320 175.510 -0.219 0.000 1.160 270 N CA 0.330 53.333 53.050 -0.078 0.000 0.946 270 N CB 1.345 39.829 38.487 -0.005 0.000 1.156 270 N HN 0.367 nan 8.380 nan 0.000 0.489 271 K N 3.496 123.666 120.400 -0.383 0.000 2.296 271 K HA 0.032 4.193 4.320 -0.265 0.000 0.200 271 K C 1.345 177.540 176.600 -0.674 0.000 1.048 271 K CA 0.773 56.749 56.287 -0.519 0.000 0.966 271 K CB -0.163 31.979 32.500 -0.596 0.000 0.754 271 K HN 0.456 nan 8.250 nan 0.000 0.466 272 W N 0.619 121.516 121.300 -0.671 0.000 2.381 272 W HA -0.099 4.382 4.660 -0.299 0.000 0.301 272 W C 2.425 178.139 176.519 -1.341 0.000 1.205 272 W CA 0.588 57.233 57.345 -1.167 0.000 1.285 272 W CB -0.859 27.368 29.460 -2.055 0.000 1.133 272 W HN 0.296 nan 8.180 nan 0.000 0.521 273 C N 0.486 119.214 119.300 -0.954 0.000 2.440 273 C HA -0.120 4.181 4.460 -0.265 0.000 0.278 273 C C 2.520 177.295 174.990 -0.358 0.000 1.295 273 C CA 0.979 59.602 59.018 -0.658 0.000 1.738 273 C CB -1.321 26.259 27.740 -0.266 0.000 1.987 273 C HN 0.331 nan 8.230 nan 0.000 0.492 274 L N 0.268 121.314 121.223 -0.294 0.000 2.056 274 L HA -0.070 4.110 4.340 -0.265 0.000 0.207 274 L C 2.562 179.283 176.870 -0.248 0.000 1.078 274 L CA 1.007 55.743 54.840 -0.173 0.000 0.749 274 L CB -0.838 41.167 42.059 -0.090 0.000 0.901 274 L HN 0.343 nan 8.230 nan 0.000 0.433 275 L N -0.333 120.719 121.223 -0.285 0.000 2.046 275 L HA -0.168 4.013 4.340 -0.265 0.000 0.208 275 L C 2.436 179.192 176.870 -0.189 0.000 1.077 275 L CA 2.078 56.778 54.840 -0.233 0.000 0.747 275 L CB -0.849 41.086 42.059 -0.207 0.000 0.896 275 L HN 0.139 nan 8.230 nan 0.000 0.432 276 T N -0.120 114.308 114.554 -0.210 0.000 2.788 276 T HA -0.137 4.054 4.350 -0.265 0.000 0.268 276 T C 2.005 176.627 174.700 -0.129 0.000 1.044 276 T CA 1.810 63.853 62.100 -0.095 0.000 1.139 276 T CB -0.331 68.496 68.868 -0.069 0.000 0.867 276 T HN 0.311 nan 8.240 nan 0.000 0.454 277 I N 0.697 121.118 120.570 -0.248 0.000 2.163 277 I HA -0.186 3.825 4.170 -0.265 0.000 0.243 277 I C 2.246 178.120 176.117 -0.404 0.000 1.085 277 I CA 1.425 62.496 61.300 -0.382 0.000 1.347 277 I CB -0.384 37.211 38.000 -0.675 0.000 1.044 277 I HN 0.224 nan 8.210 nan 0.000 0.408 278 I N 0.317 120.657 120.570 -0.383 0.000 2.163 278 I HA -0.333 3.677 4.170 -0.265 0.000 0.243 278 I C 2.424 178.440 176.117 -0.170 0.000 1.085 278 I CA 1.587 62.714 61.300 -0.288 0.000 1.347 278 I CB -0.353 37.437 38.000 -0.350 0.000 1.044 278 I HN 0.222 nan 8.210 nan 0.000 0.408 279 L N -0.024 121.139 121.223 -0.100 0.000 2.083 279 L HA -0.214 3.967 4.340 -0.265 0.000 0.209 279 L C 2.536 179.349 176.870 -0.095 0.000 1.083 279 L CA 1.186 55.996 54.840 -0.050 0.000 0.752 279 L CB -0.514 41.563 42.059 0.030 0.000 0.899 279 L HN 0.279 nan 8.230 nan 0.000 0.433 280 L N -0.904 120.259 121.223 -0.101 0.000 2.046 280 L HA -0.243 3.938 4.340 -0.265 0.000 0.208 280 L C 2.710 179.465 176.870 -0.192 0.000 1.077 280 L CA 1.416 56.190 54.840 -0.109 0.000 0.747 280 L CB -0.340 41.664 42.059 -0.090 0.000 0.896 280 L HN 0.287 nan 8.230 nan 0.000 0.432 281 M N -1.223 118.200 119.600 -0.295 0.000 2.108 281 M HA -0.201 4.120 4.480 -0.265 0.000 0.261 281 M C 2.445 178.655 176.300 -0.150 0.000 1.066 281 M CA 1.514 56.589 55.300 -0.375 0.000 1.107 281 M CB -0.427 31.906 32.600 -0.444 0.000 1.356 281 M HN 0.156 nan 8.290 nan 0.000 0.406 282 R N 0.228 120.616 120.500 -0.186 0.000 2.091 282 R HA -0.091 4.090 4.340 -0.265 0.000 0.238 282 R C 2.219 178.436 176.300 -0.139 0.000 1.136 282 R CA 1.775 57.741 56.100 -0.223 0.000 0.959 282 R CB -0.872 29.190 30.300 -0.398 0.000 0.856 282 R HN 0.417 nan 8.270 nan 0.000 0.437 283 A N 0.557 123.307 122.820 -0.116 0.000 2.014 283 A HA -0.041 4.120 4.320 -0.265 0.000 0.218 283 A C 2.259 179.819 177.584 -0.040 0.000 1.163 283 A CA 0.863 52.851 52.037 -0.081 0.000 0.652 283 A CB -0.217 18.734 19.000 -0.081 0.000 0.808 283 A HN 0.155 nan 8.150 nan 0.000 0.449 284 L N -1.683 119.531 121.223 -0.015 0.000 2.121 284 L HA 0.131 4.312 4.340 -0.265 0.000 0.200 284 L C 0.270 177.205 176.870 0.107 0.000 1.077 284 L CA 0.914 55.788 54.840 0.058 0.000 0.766 284 L CB 0.291 42.407 42.059 0.096 0.000 0.931 284 L HN 0.296 nan 8.230 nan 0.000 0.452 285 D N -2.194 118.308 120.400 0.170 0.000 2.684 285 D HA 0.083 4.564 4.640 -0.265 0.000 0.233 285 D C -2.186 174.204 176.300 0.150 0.000 1.374 285 D CA -0.847 53.237 54.000 0.139 0.000 0.906 285 D CB 1.009 41.864 40.800 0.092 0.000 1.526 285 D HN -0.207 nan 8.370 nan 0.000 0.518 286 P HA -0.109 nan 4.420 nan 0.000 0.215 286 P C 1.862 179.195 177.300 0.054 0.000 1.157 286 P CA 0.935 64.052 63.100 0.030 0.000 0.874 286 P CB 0.478 32.159 31.700 -0.032 0.000 0.790 287 L N -1.926 119.318 121.223 0.034 0.000 2.095 287 L HA -0.093 4.088 4.340 -0.265 0.000 0.204 287 L C 2.428 179.296 176.870 -0.003 0.000 1.080 287 L CA 0.751 55.602 54.840 0.019 0.000 0.759 287 L CB -1.036 41.035 42.059 0.020 0.000 0.914 287 L HN -0.033 nan 8.230 nan 0.000 0.439 288 L N -0.833 120.358 121.223 -0.054 0.000 2.127 288 L HA -0.217 3.964 4.340 -0.265 0.000 0.211 288 L C 1.707 178.426 176.870 -0.253 0.000 1.089 288 L CA 1.863 56.591 54.840 -0.187 0.000 0.757 288 L CB -0.463 41.403 42.059 -0.322 0.000 0.899 288 L HN 0.146 nan 8.230 nan 0.000 0.434 289 Y N -0.690 119.620 120.300 0.016 0.000 2.493 289 Y HA 0.139 4.539 4.550 -0.250 0.000 0.275 289 Y C 2.104 178.029 175.900 0.042 0.000 1.183 289 Y CA -0.016 58.098 58.100 0.023 0.000 1.258 289 Y CB -0.362 38.099 38.460 0.001 0.000 1.108 289 Y HN 0.340 nan 8.280 nan 0.000 0.521 290 E N 1.161 121.445 120.200 0.140 0.000 2.058 290 E HA -0.301 3.890 4.350 -0.265 0.000 0.194 290 E C 2.522 179.205 176.600 0.137 0.000 0.997 290 E CA 2.123 58.598 56.400 0.125 0.000 0.801 290 E CB 0.227 29.970 29.700 0.072 0.000 0.746 290 E HN 0.476 nan 8.360 nan 0.000 0.450 291 K N 0.873 121.340 120.400 0.111 0.000 2.032 291 K HA -0.231 3.930 4.320 -0.265 0.000 0.209 291 K C 1.835 178.521 176.600 0.144 0.000 1.048 291 K CA 1.998 58.349 56.287 0.106 0.000 0.927 291 K CB -0.904 31.642 32.500 0.076 0.000 0.712 291 K HN 0.182 nan 8.250 nan 0.000 0.441 292 E N -0.086 120.230 120.200 0.194 0.000 2.106 292 E HA -0.052 4.138 4.350 -0.265 0.000 0.192 292 E C 2.404 179.182 176.600 0.296 0.000 0.984 292 E CA 1.597 58.149 56.400 0.254 0.000 0.806 292 E CB -0.413 29.476 29.700 0.314 0.000 0.750 292 E HN 0.584 nan 8.360 nan 0.000 0.458 293 T N 1.110 115.808 114.554 0.240 0.000 2.665 293 T HA -0.164 4.027 4.350 -0.265 0.000 0.268 293 T C 1.825 176.719 174.700 0.323 0.000 1.035 293 T CA 1.138 63.376 62.100 0.230 0.000 1.151 293 T CB -0.324 68.684 68.868 0.234 0.000 0.862 293 T HN 0.084 nan 8.240 nan 0.000 0.438 294 L N 0.614 122.011 121.223 0.289 0.000 2.083 294 L HA -0.152 4.029 4.340 -0.265 0.000 0.209 294 L C 2.913 179.901 176.870 0.196 0.000 1.083 294 L CA 1.384 56.386 54.840 0.270 0.000 0.752 294 L CB -0.635 41.517 42.059 0.155 0.000 0.899 294 L HN 0.334 nan 8.230 nan 0.000 0.433 295 Q N -0.973 118.900 119.800 0.122 0.000 2.084 295 Q HA -0.225 3.956 4.340 -0.265 0.000 0.202 295 Q C 2.157 178.111 176.000 -0.077 0.000 0.978 295 Q CA 1.816 57.620 55.803 0.002 0.000 0.844 295 Q CB -0.222 28.479 28.738 -0.062 0.000 0.898 295 Q HN 0.471 nan 8.270 nan 0.000 0.426 296 Y N -0.941 119.360 120.300 0.001 0.000 2.293 296 Y HA -0.197 4.193 4.550 -0.266 0.000 0.291 296 Y C 1.817 177.653 175.900 -0.107 0.000 1.137 296 Y CA 0.955 59.003 58.100 -0.087 0.000 1.202 296 Y CB -0.019 38.344 38.460 -0.162 0.000 0.990 296 Y HN 0.079 nan 8.280 nan 0.000 0.537 297 F N -0.781 119.229 119.950 0.100 0.000 2.171 297 F HA -0.243 4.164 4.527 -0.200 0.000 0.300 297 F C 2.506 178.295 175.800 -0.018 0.000 1.090 297 F CA 1.549 59.565 58.000 0.026 0.000 1.293 297 F CB -0.695 38.309 39.000 0.007 0.000 1.013 297 F HN -0.132 nan 8.300 nan 0.000 0.486 298 S N -0.893 114.892 115.700 0.141 0.000 2.355 298 S HA -0.149 4.162 4.470 -0.265 0.000 0.222 298 S C 2.115 176.713 174.600 -0.003 0.000 1.031 298 S CA 1.725 59.954 58.200 0.048 0.000 0.993 298 S CB -0.531 62.675 63.200 0.011 0.000 0.859 298 S HN 0.359 nan 8.310 nan 0.000 0.453 299 T N 2.778 117.302 114.554 -0.050 0.000 2.708 299 T HA -0.065 4.126 4.350 -0.265 0.000 0.266 299 T C 1.760 176.428 174.700 -0.053 0.000 1.037 299 T CA 1.100 63.151 62.100 -0.083 0.000 1.146 299 T CB -0.448 68.316 68.868 -0.174 0.000 0.865 299 T HN 0.156 nan 8.240 nan 0.000 0.435 300 L N 1.294 122.497 121.223 -0.032 0.000 2.017 300 L HA 0.013 4.194 4.340 -0.265 0.000 0.208 300 L C 2.190 179.038 176.870 -0.037 0.000 1.073 300 L CA 1.767 56.577 54.840 -0.050 0.000 0.745 300 L CB -0.585 41.435 42.059 -0.065 0.000 0.894 300 L HN 0.092 nan 8.230 nan 0.000 0.432 301 K N -0.620 119.785 120.400 0.008 0.000 2.152 301 K HA -0.121 4.040 4.320 -0.265 0.000 0.206 301 K C 1.998 178.584 176.600 -0.023 0.000 1.048 301 K CA 1.282 57.570 56.287 0.001 0.000 0.933 301 K CB -0.333 32.178 32.500 0.019 0.000 0.721 301 K HN 0.483 nan 8.250 nan 0.000 0.447 302 A N 0.788 123.591 122.820 -0.028 0.000 1.968 302 A HA -0.066 4.095 4.320 -0.265 0.000 0.217 302 A C 2.251 179.807 177.584 -0.046 0.000 1.169 302 A CA 1.029 53.045 52.037 -0.035 0.000 0.638 302 A CB -0.219 18.760 19.000 -0.035 0.000 0.812 302 A HN 0.066 nan 8.150 nan 0.000 0.446 303 V N -0.280 119.597 119.914 -0.061 0.000 2.649 303 V HA -0.036 3.925 4.120 -0.265 0.000 0.248 303 V C 0.724 176.759 176.094 -0.098 0.000 1.054 303 V CA 1.839 64.091 62.300 -0.079 0.000 1.073 303 V CB -0.237 31.528 31.823 -0.098 0.000 0.699 303 V HN 0.566 nan 8.190 nan 0.000 0.463 304 D N -0.807 119.532 120.400 -0.101 0.000 2.739 304 D HA 0.218 4.699 4.640 -0.265 0.000 0.335 304 D C -1.654 174.604 176.300 -0.070 0.000 1.216 304 D CA -1.595 52.336 54.000 -0.116 0.000 0.808 304 D CB 1.067 41.755 40.800 -0.187 0.000 1.121 304 D HN 0.170 nan 8.370 nan 0.000 0.499 305 P HA -0.118 nan 4.420 nan 0.000 0.222 305 P C 1.661 178.946 177.300 -0.024 0.000 1.147 305 P CA 0.584 63.665 63.100 -0.031 0.000 0.790 305 P CB 0.212 31.895 31.700 -0.027 0.000 0.780 306 M N -1.211 118.370 119.600 -0.032 0.000 2.279 306 M HA -0.105 4.216 4.480 -0.265 0.000 0.264 306 M C 1.628 177.921 176.300 -0.011 0.000 1.062 306 M CA 1.448 56.734 55.300 -0.022 0.000 1.099 306 M CB -0.282 32.302 32.600 -0.027 0.000 1.394 306 M HN -0.206 nan 8.290 nan 0.000 0.426 307 R N -0.163 120.330 120.500 -0.012 0.000 2.356 307 R HA 0.249 4.430 4.340 -0.265 0.000 0.234 307 R C 1.687 178.029 176.300 0.071 0.000 0.929 307 R CA 0.263 56.386 56.100 0.038 0.000 1.084 307 R CB -0.683 29.630 30.300 0.022 0.000 1.105 307 R HN 0.271 nan 8.270 nan 0.000 0.515 308 A N 0.435 123.269 122.820 0.025 0.000 1.917 308 A HA -0.197 3.964 4.320 -0.265 0.000 0.219 308 A C 2.218 179.801 177.584 -0.000 0.000 1.182 308 A CA 1.949 53.992 52.037 0.009 0.000 0.633 308 A CB -0.671 18.324 19.000 -0.008 0.000 0.819 308 A HN 0.363 nan 8.150 nan 0.000 0.448 309 A N -1.605 121.223 122.820 0.015 0.000 1.930 309 A HA -0.062 4.099 4.320 -0.265 0.000 0.217 309 A C 2.142 179.729 177.584 0.005 0.000 1.175 309 A CA 1.657 53.694 52.037 0.000 0.000 0.627 309 A CB -0.780 18.227 19.000 0.012 0.000 0.815 309 A HN 0.801 nan 8.150 nan 0.000 0.443 310 Y N 0.602 120.874 120.300 -0.046 0.000 2.145 310 Y HA -0.145 4.219 4.550 -0.311 0.000 0.286 310 Y C 1.864 177.727 175.900 -0.060 0.000 1.145 310 Y CA 1.810 59.882 58.100 -0.046 0.000 1.148 310 Y CB -0.412 38.030 38.460 -0.030 0.000 0.981 310 Y HN 0.198 nan 8.280 nan 0.000 0.507 311 L N -0.098 121.007 121.223 -0.198 0.000 2.093 311 L HA -0.201 3.979 4.340 -0.265 0.000 0.208 311 L C 2.117 178.772 176.870 -0.357 0.000 1.085 311 L CA 1.480 56.186 54.840 -0.224 0.000 0.755 311 L CB -0.619 41.479 42.059 0.065 0.000 0.904 311 L HN 0.161 nan 8.230 nan 0.000 0.435 312 D N 0.016 120.251 120.400 -0.275 0.000 2.117 312 D HA -0.184 4.297 4.640 -0.265 0.000 0.197 312 D C 1.812 177.900 176.300 -0.355 0.000 0.987 312 D CA 1.183 54.996 54.000 -0.311 0.000 0.829 312 D CB -0.183 40.507 40.800 -0.183 0.000 0.961 312 D HN 0.248 nan 8.370 nan 0.000 0.460 313 D N -0.163 120.049 120.400 -0.314 0.000 2.144 313 D HA -0.100 4.381 4.640 -0.265 0.000 0.200 313 D C 2.108 178.159 176.300 -0.415 0.000 0.978 313 D CA 0.235 54.061 54.000 -0.290 0.000 0.833 313 D CB -0.208 40.480 40.800 -0.186 0.000 0.961 313 D HN 0.131 nan 8.370 nan 0.000 0.470 314 L N 0.897 121.750 121.223 -0.616 0.000 2.056 314 L HA -0.070 4.111 4.340 -0.265 0.000 0.207 314 L C 2.243 178.560 176.870 -0.921 0.000 1.078 314 L CA 1.487 55.855 54.840 -0.788 0.000 0.749 314 L CB -0.296 41.260 42.059 -0.839 0.000 0.901 314 L HN -0.142 nan 8.230 nan 0.000 0.433 315 R N -0.951 118.976 120.500 -0.956 0.000 2.081 315 R HA -0.128 4.053 4.340 -0.265 0.000 0.235 315 R C 2.170 178.193 176.300 -0.461 0.000 1.131 315 R CA 1.670 57.172 56.100 -0.995 0.000 0.960 315 R CB -0.355 29.099 30.300 -1.410 0.000 0.856 315 R HN 0.421 nan 8.270 nan 0.000 0.436 316 S N 1.057 116.529 115.700 -0.378 0.000 2.374 316 S HA -0.184 4.127 4.470 -0.265 0.000 0.227 316 S C 1.782 176.301 174.600 -0.135 0.000 1.037 316 S CA 1.694 59.768 58.200 -0.210 0.000 1.024 316 S CB -0.221 62.870 63.200 -0.181 0.000 0.861 316 S HN 0.397 nan 8.310 nan 0.000 0.456 317 K N 0.500 120.795 120.400 -0.174 0.000 2.026 317 K HA -0.044 4.117 4.320 -0.265 0.000 0.208 317 K C 1.843 178.519 176.600 0.128 0.000 1.048 317 K CA 1.295 57.549 56.287 -0.055 0.000 0.929 317 K CB -0.293 32.145 32.500 -0.104 0.000 0.713 317 K HN 0.420 nan 8.250 nan 0.000 0.439 318 F N 1.087 121.014 119.950 -0.037 0.000 2.146 318 F HA -0.192 4.157 4.527 -0.296 0.000 0.298 318 F C 2.180 177.975 175.800 -0.007 0.000 1.096 318 F CA 0.284 58.289 58.000 0.008 0.000 1.275 318 F CB -0.072 38.971 39.000 0.072 0.000 1.008 318 F HN 0.006 nan 8.300 nan 0.000 0.480 319 L N -0.499 120.810 121.223 0.144 0.000 2.046 319 L HA -0.257 3.923 4.340 -0.265 0.000 0.208 319 L C 2.412 179.301 176.870 0.032 0.000 1.077 319 L CA 0.685 55.559 54.840 0.056 0.000 0.747 319 L CB -0.628 41.428 42.059 -0.006 0.000 0.896 319 L HN 0.146 nan 8.230 nan 0.000 0.432 320 L N 0.067 121.305 121.223 0.025 0.000 2.013 320 L HA -0.254 3.927 4.340 -0.265 0.000 0.212 320 L C 2.533 179.421 176.870 0.030 0.000 1.073 320 L CA 1.806 56.657 54.840 0.018 0.000 0.753 320 L CB -0.602 41.465 42.059 0.014 0.000 0.890 320 L HN 0.237 nan 8.230 nan 0.000 0.432 321 E N -1.024 119.213 120.200 0.062 0.000 2.085 321 E HA -0.241 3.949 4.350 -0.265 0.000 0.194 321 E C 1.899 178.513 176.600 0.023 0.000 0.994 321 E CA 1.319 57.750 56.400 0.052 0.000 0.801 321 E CB -0.138 29.607 29.700 0.076 0.000 0.743 321 E HN 0.503 nan 8.360 nan 0.000 0.453 322 N N 0.215 118.930 118.700 0.026 0.000 2.106 322 N HA -0.084 4.497 4.740 -0.265 0.000 0.188 322 N C 1.875 177.362 175.510 -0.038 0.000 1.029 322 N CA 0.999 54.047 53.050 -0.003 0.000 0.848 322 N CB -0.408 38.086 38.487 0.012 0.000 1.007 322 N HN -0.048 nan 8.380 nan 0.000 0.423 323 S N 0.333 116.015 115.700 -0.031 0.000 2.365 323 S HA -0.112 4.199 4.470 -0.265 0.000 0.225 323 S C 2.200 176.770 174.600 -0.050 0.000 1.039 323 S CA 1.054 59.225 58.200 -0.049 0.000 1.033 323 S CB -0.456 62.725 63.200 -0.031 0.000 0.887 323 S HN 0.102 nan 8.310 nan 0.000 0.447 324 V N 1.997 121.896 119.914 -0.024 0.000 2.295 324 V HA -0.178 3.783 4.120 -0.265 0.000 0.246 324 V C 2.180 178.264 176.094 -0.016 0.000 1.049 324 V CA 1.622 63.914 62.300 -0.013 0.000 1.024 324 V CB -0.741 31.085 31.823 0.004 0.000 0.648 324 V HN 0.416 nan 8.190 nan 0.000 0.447 325 L N -0.595 120.616 121.223 -0.021 0.000 2.017 325 L HA -0.202 3.979 4.340 -0.265 0.000 0.208 325 L C 2.564 179.376 176.870 -0.097 0.000 1.073 325 L CA 1.742 56.578 54.840 -0.006 0.000 0.745 325 L CB -0.654 41.408 42.059 0.004 0.000 0.894 325 L HN 0.258 nan 8.230 nan 0.000 0.432 326 K N -0.575 119.673 120.400 -0.254 0.000 2.152 326 K HA -0.145 4.016 4.320 -0.265 0.000 0.206 326 K C 2.065 178.430 176.600 -0.392 0.000 1.048 326 K CA 1.242 57.182 56.287 -0.578 0.000 0.933 326 K CB -0.074 32.185 32.500 -0.402 0.000 0.721 326 K HN 0.234 nan 8.250 nan 0.000 0.447 327 M N 0.031 119.545 119.600 -0.143 0.000 2.447 327 M HA -0.061 4.259 4.480 -0.265 0.000 0.264 327 M C 2.239 178.564 176.300 0.041 0.000 1.095 327 M CA 1.188 56.465 55.300 -0.039 0.000 1.125 327 M CB -0.309 32.275 32.600 -0.027 0.000 1.389 327 M HN 0.261 nan 8.290 nan 0.000 0.459 328 E N -0.009 120.234 120.200 0.073 0.000 2.472 328 E HA -0.102 4.089 4.350 -0.265 0.000 0.200 328 E C 0.320 177.049 176.600 0.215 0.000 1.046 328 E CA 0.247 56.719 56.400 0.120 0.000 0.871 328 E CB -1.057 28.708 29.700 0.108 0.000 0.806 328 E HN 0.619 nan 8.360 nan 0.000 0.533 329 Y N 0.567 120.865 120.300 -0.003 0.000 2.770 329 Y HA 0.256 4.646 4.550 -0.266 0.000 0.342 329 Y C 1.580 177.478 175.900 -0.004 0.000 1.221 329 Y CA -0.636 57.462 58.100 -0.004 0.000 1.560 329 Y CB 0.193 38.650 38.460 -0.005 0.000 1.213 329 Y HN 0.459 nan 8.280 nan 0.000 0.525 330 A N 0.000 122.861 122.820 0.068 0.000 2.254 330 A HA 0.000 4.161 4.320 -0.265 0.000 0.244 330 A CA 0.000 52.053 52.037 0.028 0.000 0.836 330 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 330 A HN 0.000 nan 8.150 nan 0.000 0.486