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 3d5t_1_C DATA FIRST_RESID 3 DATA SEQUENCE KPAKRVAVTG AAGQIAYSLL FRIANGDLLG KDQPVILQLL DLPQAQAAVK DATA SEQUENCE GVVMELDDCA FPLLAGVVIT DDPKVAFKDA DVALLVGARP RSKGMERKDL DATA SEQUENCE LSANAEIFTV QGAALNEVAS RDVKVLVVGN PANTNAYIAM KSAPDLPKKN DATA SEQUENCE FTAMLRLDHN RALSQLAAKS GKPVASIEKL AVWGNHSPTM YPDFRFATAE DATA SEQUENCE GESLLKLIND DVWNRDTFIP TVGKRGAAII EARGLSSAAS AANAAIDHVR DATA SEQUENCE DWVLGTNGKW VTMGIPSDGS YGIPEDIIYG VPVICENGEY KRVEGLEIDA DATA SEQUENCE FSREKMDGTL AELLEERDGV AHL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.592 176.600 -0.014 0.000 0.988 3 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 3 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 4 P HA 0.165 nan 4.420 nan 0.000 0.271 4 P C -0.745 176.541 177.300 -0.022 0.000 1.216 4 P CA -0.411 62.679 63.100 -0.017 0.000 0.776 4 P CB 0.968 32.657 31.700 -0.018 0.000 0.881 5 A N 3.328 126.136 122.820 -0.021 0.000 2.483 5 A HA 0.136 4.457 4.320 0.000 0.000 0.238 5 A C 0.316 177.882 177.584 -0.031 0.000 1.070 5 A CA 0.087 52.109 52.037 -0.025 0.000 0.770 5 A CB -0.161 18.826 19.000 -0.021 0.000 1.008 5 A HN 0.481 nan 8.150 nan 0.000 0.497 6 K N 1.520 121.897 120.400 -0.038 0.000 2.185 6 K HA 0.301 4.622 4.320 0.000 0.000 0.269 6 K C -0.589 175.985 176.600 -0.043 0.000 0.987 6 K CA -0.450 55.810 56.287 -0.045 0.000 0.865 6 K CB 1.481 33.947 32.500 -0.057 0.000 1.090 6 K HN 0.695 nan 8.250 nan 0.000 0.450 7 R N 1.681 122.157 120.500 -0.039 0.000 2.216 7 R HA 0.196 4.536 4.340 0.000 0.000 0.332 7 R C -0.482 175.799 176.300 -0.033 0.000 1.056 7 R CA -0.395 55.687 56.100 -0.030 0.000 0.901 7 R CB 0.749 31.040 30.300 -0.016 0.000 1.039 7 R HN 0.194 nan 8.270 nan 0.000 0.456 8 V N 3.330 123.224 119.914 -0.033 0.000 2.328 8 V HA 0.385 4.506 4.120 0.000 0.000 0.278 8 V C 0.327 176.421 176.094 0.001 0.000 1.021 8 V CA -0.821 61.462 62.300 -0.029 0.000 0.838 8 V CB 1.261 33.057 31.823 -0.045 0.000 0.999 8 V HN 0.875 nan 8.190 nan 0.000 0.447 9 A N 5.224 128.070 122.820 0.042 0.000 2.327 9 A HA 0.782 5.102 4.320 0.000 0.000 0.283 9 A C -0.453 177.189 177.584 0.096 0.000 1.127 9 A CA -0.342 51.758 52.037 0.106 0.000 0.810 9 A CB 0.925 20.097 19.000 0.288 0.000 1.066 9 A HN 0.708 nan 8.150 nan 0.000 0.492 10 V N 2.493 122.452 119.914 0.076 0.000 2.569 10 V HA 0.473 4.594 4.120 0.000 0.000 0.301 10 V C 0.497 176.628 176.094 0.061 0.000 1.044 10 V CA -0.143 62.194 62.300 0.061 0.000 0.874 10 V CB 1.736 33.568 31.823 0.016 0.000 1.002 10 V HN 1.184 nan 8.190 nan 0.000 0.424 11 T N 0.401 115.006 114.554 0.085 0.000 2.849 11 T HA 0.593 4.943 4.350 0.000 0.000 0.276 11 T C 1.072 175.793 174.700 0.034 0.000 0.971 11 T CA 0.180 62.309 62.100 0.050 0.000 0.949 11 T CB 1.279 70.185 68.868 0.062 0.000 1.093 11 T HN 2.092 nan 8.240 nan 0.000 0.545 12 G N -0.186 108.625 108.800 0.018 0.000 2.366 12 G HA2 -0.051 3.909 3.960 0.000 0.000 0.299 12 G HA3 -0.051 3.909 3.960 0.000 0.000 0.299 12 G C 0.887 175.808 174.900 0.035 0.000 1.020 12 G CA 0.287 45.403 45.100 0.027 0.000 1.026 12 G HN 1.426 nan 8.290 nan 0.000 0.512 13 A N -0.777 122.057 122.820 0.022 0.000 2.066 13 A HA 0.455 4.776 4.320 0.000 0.000 0.218 13 A C 2.516 180.134 177.584 0.056 0.000 1.157 13 A CA 1.869 53.925 52.037 0.030 0.000 0.670 13 A CB -0.127 18.876 19.000 0.005 0.000 0.804 13 A HN 1.785 nan 8.150 nan 0.000 0.453 14 A N -0.597 122.251 122.820 0.046 0.000 2.308 14 A HA 0.504 4.824 4.320 0.000 0.000 0.217 14 A C 1.365 178.983 177.584 0.057 0.000 1.216 14 A CA 0.616 52.685 52.037 0.054 0.000 0.864 14 A CB -0.592 18.424 19.000 0.027 0.000 0.902 14 A HN 0.607 nan 8.150 nan 0.000 0.499 15 G N -1.501 107.337 108.800 0.063 0.000 2.621 15 G HA2 0.309 4.269 3.960 0.000 0.000 0.271 15 G HA3 0.309 4.269 3.960 0.000 0.000 0.271 15 G C 0.464 175.424 174.900 0.100 0.000 1.236 15 G CA -0.193 44.945 45.100 0.063 0.000 0.958 15 G HN 0.368 nan 8.290 nan 0.000 0.512 16 Q N -1.071 118.780 119.800 0.084 0.000 2.123 16 Q HA 0.012 4.353 4.340 0.000 0.000 0.199 16 Q C 2.584 178.675 176.000 0.152 0.000 0.966 16 Q CA 0.841 56.711 55.803 0.111 0.000 0.845 16 Q CB -0.054 28.727 28.738 0.071 0.000 0.907 16 Q HN 0.610 nan 8.270 nan 0.000 0.439 17 I N 0.310 120.947 120.570 0.112 0.000 2.286 17 I HA -0.207 3.963 4.170 0.000 0.000 0.245 17 I C 2.416 178.603 176.117 0.116 0.000 1.104 17 I CA 0.735 62.095 61.300 0.100 0.000 1.397 17 I CB -0.465 37.574 38.000 0.066 0.000 1.072 17 I HN 0.139 nan 8.210 nan 0.000 0.417 18 A N 0.565 123.455 122.820 0.116 0.000 1.917 18 A HA -0.317 4.003 4.320 0.000 0.000 0.219 18 A C 2.298 179.993 177.584 0.185 0.000 1.182 18 A CA 1.796 53.901 52.037 0.114 0.000 0.633 18 A CB -1.217 17.839 19.000 0.092 0.000 0.819 18 A HN 0.486 nan 8.150 nan 0.000 0.448 19 Y N 1.451 121.827 120.300 0.128 0.000 2.193 19 Y HA -0.216 4.334 4.550 0.000 0.000 0.285 19 Y C 2.534 178.592 175.900 0.262 0.000 1.166 19 Y CA 1.764 59.997 58.100 0.223 0.000 1.181 19 Y CB -0.219 38.332 38.460 0.151 0.000 0.976 19 Y HN 0.327 nan 8.280 nan 0.000 0.520 20 S N -0.872 114.938 115.700 0.184 0.000 2.558 20 S HA 0.019 4.490 4.470 0.000 0.000 0.217 20 S C 1.539 176.193 174.600 0.091 0.000 0.975 20 S CA 0.522 58.779 58.200 0.096 0.000 0.912 20 S CB 0.088 63.343 63.200 0.092 0.000 0.776 20 S HN 0.331 nan 8.310 nan 0.000 0.526 21 L N 1.087 122.364 121.223 0.089 0.000 2.349 21 L HA 0.405 4.745 4.340 0.000 0.000 0.200 21 L C 1.704 178.567 176.870 -0.012 0.000 1.064 21 L CA 1.160 56.023 54.840 0.039 0.000 0.821 21 L CB -0.523 41.554 42.059 0.031 0.000 1.027 21 L HN 0.190 nan 8.230 nan 0.000 0.476 22 L N -1.121 120.067 121.223 -0.059 0.000 2.042 22 L HA -0.237 4.104 4.340 0.000 0.000 0.210 22 L C 2.352 178.996 176.870 -0.376 0.000 1.076 22 L CA 1.539 56.226 54.840 -0.256 0.000 0.749 22 L CB -0.573 41.241 42.059 -0.409 0.000 0.893 22 L HN 0.204 nan 8.230 nan 0.000 0.432 23 F N -0.321 119.553 119.950 -0.126 0.000 2.234 23 F HA -0.113 4.414 4.527 0.000 0.000 0.299 23 F C 2.646 178.291 175.800 -0.257 0.000 1.087 23 F CA 0.970 58.895 58.000 -0.125 0.000 1.340 23 F CB -0.360 38.622 39.000 -0.030 0.000 1.031 23 F HN -0.097 nan 8.300 nan 0.000 0.500 24 R N 0.156 120.648 120.500 -0.013 0.000 2.119 24 R HA -0.014 4.326 4.340 0.000 0.000 0.222 24 R C 2.167 178.365 176.300 -0.171 0.000 1.088 24 R CA 1.102 57.152 56.100 -0.083 0.000 0.984 24 R CB -0.480 29.809 30.300 -0.018 0.000 0.884 24 R HN 0.300 nan 8.270 nan 0.000 0.447 25 I N 0.942 121.411 120.570 -0.170 0.000 2.163 25 I HA -0.281 3.889 4.170 0.000 0.000 0.243 25 I C 2.480 178.430 176.117 -0.278 0.000 1.085 25 I CA 1.489 62.680 61.300 -0.182 0.000 1.347 25 I CB -0.368 37.543 38.000 -0.148 0.000 1.044 25 I HN 0.178 nan 8.210 nan 0.000 0.408 26 A N 0.196 122.752 122.820 -0.441 0.000 2.121 26 A HA -0.182 4.139 4.320 0.000 0.000 0.218 26 A C 1.914 178.998 177.584 -0.832 0.000 1.154 26 A CA 1.752 53.440 52.037 -0.582 0.000 0.679 26 A CB -0.685 17.926 19.000 -0.650 0.000 0.795 26 A HN 0.485 nan 8.150 nan 0.000 0.458 27 N N -1.090 117.103 118.700 -0.845 0.000 2.336 27 N HA 0.197 4.937 4.740 0.000 0.000 0.189 27 N C 0.933 176.319 175.510 -0.206 0.000 1.113 27 N CA 1.152 53.873 53.050 -0.548 0.000 0.858 27 N CB 0.163 38.441 38.487 -0.349 0.000 0.970 27 N HN 0.504 nan 8.380 nan 0.000 0.471 28 G N 0.079 108.757 108.800 -0.203 0.000 2.141 28 G HA2 -0.216 3.744 3.960 0.000 0.000 0.231 28 G HA3 -0.216 3.744 3.960 0.000 0.000 0.231 28 G C 0.399 175.255 174.900 -0.074 0.000 0.984 28 G CA 0.289 45.324 45.100 -0.109 0.000 0.660 28 G HN 0.374 nan 8.290 nan 0.000 0.525 29 D N -0.487 119.865 120.400 -0.079 0.000 2.348 29 D HA 0.099 4.739 4.640 0.000 0.000 0.216 29 D C 2.279 178.561 176.300 -0.031 0.000 0.970 29 D CA 0.767 54.742 54.000 -0.042 0.000 0.889 29 D CB 0.209 40.990 40.800 -0.032 0.000 0.912 29 D HN 0.473 nan 8.370 nan 0.000 0.524 30 L N -0.638 120.558 121.223 -0.045 0.000 2.130 30 L HA 0.127 4.467 4.340 0.000 0.000 0.200 30 L C 1.408 178.262 176.870 -0.026 0.000 1.075 30 L CA 1.183 56.005 54.840 -0.030 0.000 0.768 30 L CB 0.213 42.247 42.059 -0.042 0.000 0.933 30 L HN -0.078 nan 8.230 nan 0.000 0.451 31 L N -0.437 120.762 121.223 -0.040 0.000 3.014 31 L HA 0.517 4.857 4.340 0.000 0.000 0.263 31 L C 0.255 177.106 176.870 -0.032 0.000 1.207 31 L CA -0.033 54.784 54.840 -0.039 0.000 1.017 31 L CB -0.060 41.968 42.059 -0.052 0.000 1.360 31 L HN 0.329 nan 8.230 nan 0.000 0.560 32 G N 0.334 109.118 108.800 -0.027 0.000 2.675 32 G HA2 -0.174 3.786 3.960 0.000 0.000 0.686 32 G HA3 -0.174 3.786 3.960 0.000 0.000 0.686 32 G C 0.144 175.031 174.900 -0.022 0.000 1.215 32 G CA -0.842 44.246 45.100 -0.020 0.000 0.777 32 G HN -0.052 nan 8.290 nan 0.000 0.638 33 K N 0.413 120.806 120.400 -0.012 0.000 2.442 33 K HA -0.031 4.289 4.320 0.000 0.000 0.199 33 K C 1.732 178.329 176.600 -0.005 0.000 1.044 33 K CA 1.916 58.199 56.287 -0.007 0.000 0.941 33 K CB -0.082 32.420 32.500 0.003 0.000 0.759 33 K HN 0.807 nan 8.250 nan 0.000 0.472 34 D N -1.650 118.744 120.400 -0.009 0.000 2.469 34 D HA -0.018 4.623 4.640 0.000 0.000 0.215 34 D C 0.003 176.295 176.300 -0.013 0.000 1.154 34 D CA -0.198 53.798 54.000 -0.007 0.000 0.832 34 D CB 0.001 40.798 40.800 -0.004 0.000 1.008 34 D HN -0.148 nan 8.370 nan 0.000 0.506 35 Q N 1.727 121.514 119.800 -0.020 0.000 2.431 35 Q HA 0.417 4.757 4.340 0.000 0.000 0.249 35 Q C -2.711 173.271 176.000 -0.030 0.000 1.025 35 Q CA -2.058 53.729 55.803 -0.026 0.000 0.835 35 Q CB 1.669 30.386 28.738 -0.034 0.000 1.207 35 Q HN -0.095 nan 8.270 nan 0.000 0.490 36 P HA 0.107 nan 4.420 nan 0.000 0.270 36 P C -1.039 176.240 177.300 -0.035 0.000 1.223 36 P CA -0.283 62.802 63.100 -0.024 0.000 0.785 36 P CB 0.876 32.568 31.700 -0.014 0.000 0.923 37 V N 2.385 122.275 119.914 -0.040 0.000 2.962 37 V HA 0.453 4.573 4.120 0.000 0.000 0.313 37 V C -0.075 175.995 176.094 -0.040 0.000 1.099 37 V CA -0.604 61.667 62.300 -0.049 0.000 0.971 37 V CB 2.174 33.955 31.823 -0.071 0.000 1.028 37 V HN 0.349 nan 8.190 nan 0.000 0.430 38 I N 3.618 124.165 120.570 -0.039 0.000 2.436 38 I HA 0.440 4.610 4.170 0.000 0.000 0.289 38 I C -0.762 175.333 176.117 -0.038 0.000 1.010 38 I CA -0.411 60.869 61.300 -0.032 0.000 1.098 38 I CB 1.800 39.786 38.000 -0.024 0.000 1.266 38 I HN 0.342 nan 8.210 nan 0.000 0.434 39 L N 6.644 127.841 121.223 -0.043 0.000 2.292 39 L HA 0.383 4.724 4.340 0.000 0.000 0.284 39 L C -0.266 176.583 176.870 -0.036 0.000 1.065 39 L CA -0.276 54.535 54.840 -0.048 0.000 0.806 39 L CB 0.911 42.927 42.059 -0.071 0.000 1.175 39 L HN 0.533 nan 8.230 nan 0.000 0.431 40 Q N 5.243 125.028 119.800 -0.025 0.000 2.456 40 Q HA 0.447 4.787 4.340 0.000 0.000 0.252 40 Q C -1.239 174.744 176.000 -0.028 0.000 1.042 40 Q CA -0.308 55.481 55.803 -0.023 0.000 0.766 40 Q CB 1.674 30.409 28.738 -0.006 0.000 1.196 40 Q HN 0.533 nan 8.270 nan 0.000 0.504 41 L N 3.396 124.593 121.223 -0.043 0.000 2.264 41 L HA 0.437 4.778 4.340 0.000 0.000 0.289 41 L C -0.617 176.212 176.870 -0.069 0.000 1.044 41 L CA -0.774 54.041 54.840 -0.043 0.000 0.807 41 L CB 0.654 42.691 42.059 -0.037 0.000 1.192 41 L HN 0.329 nan 8.230 nan 0.000 0.425 42 L N 3.702 124.879 121.223 -0.078 0.000 2.331 42 L HA 0.716 5.056 4.340 0.000 0.000 0.275 42 L C -0.648 176.180 176.870 -0.070 0.000 1.022 42 L CA 0.376 55.148 54.840 -0.115 0.000 0.812 42 L CB 1.537 43.473 42.059 -0.205 0.000 1.257 42 L HN 0.587 nan 8.230 nan 0.000 0.435 43 D N 1.625 121.984 120.400 -0.069 0.000 2.792 43 D HA 0.299 4.940 4.640 0.000 0.000 0.335 43 D C -1.010 175.262 176.300 -0.047 0.000 1.353 43 D CA -0.452 53.521 54.000 -0.045 0.000 0.839 43 D CB 1.034 41.822 40.800 -0.021 0.000 1.396 43 D HN 0.498 nan 8.370 nan 0.000 0.479 44 L N 1.299 122.502 121.223 -0.033 0.000 2.479 44 L HA 0.148 4.488 4.340 0.000 0.000 0.270 44 L C -1.213 175.640 176.870 -0.029 0.000 1.236 44 L CA -0.969 53.852 54.840 -0.031 0.000 0.823 44 L CB 0.130 42.176 42.059 -0.021 0.000 1.098 44 L HN 0.360 nan 8.230 nan 0.000 0.500 45 P HA -0.199 nan 4.420 nan 0.000 0.215 45 P C 0.973 178.262 177.300 -0.018 0.000 1.153 45 P CA 1.030 64.115 63.100 -0.025 0.000 0.853 45 P CB -0.011 31.676 31.700 -0.022 0.000 0.788 46 Q N -0.750 119.041 119.800 -0.014 0.000 2.515 46 Q HA 0.057 4.397 4.340 0.000 0.000 0.212 46 Q C 1.186 177.181 176.000 -0.009 0.000 0.970 46 Q CA 1.350 57.147 55.803 -0.010 0.000 0.941 46 Q CB -0.559 28.174 28.738 -0.008 0.000 0.998 46 Q HN 0.156 nan 8.270 nan 0.000 0.518 47 A N 0.093 122.907 122.820 -0.010 0.000 2.431 47 A HA 0.099 4.420 4.320 0.000 0.000 0.239 47 A C 1.728 179.308 177.584 -0.006 0.000 1.230 47 A CA -0.283 51.751 52.037 -0.006 0.000 0.928 47 A CB 0.333 19.329 19.000 -0.005 0.000 1.006 47 A HN 0.089 nan 8.150 nan 0.000 0.520 48 Q N 0.149 119.942 119.800 -0.010 0.000 2.124 48 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 48 Q C 2.315 178.313 176.000 -0.003 0.000 0.977 48 Q CA 1.663 57.460 55.803 -0.011 0.000 0.850 48 Q CB -0.590 28.139 28.738 -0.016 0.000 0.901 48 Q HN 0.667 nan 8.270 nan 0.000 0.429 49 A N 1.130 123.949 122.820 -0.002 0.000 1.902 49 A HA -0.094 4.226 4.320 0.000 0.000 0.217 49 A C 2.354 179.944 177.584 0.010 0.000 1.181 49 A CA 1.972 54.010 52.037 0.003 0.000 0.623 49 A CB -0.701 18.299 19.000 0.001 0.000 0.818 49 A HN 0.371 nan 8.150 nan 0.000 0.443 50 A N -0.653 122.173 122.820 0.009 0.000 1.933 50 A HA 0.006 4.326 4.320 0.000 0.000 0.218 50 A C 2.193 179.797 177.584 0.033 0.000 1.175 50 A CA 1.715 53.762 52.037 0.017 0.000 0.628 50 A CB -0.870 18.135 19.000 0.009 0.000 0.814 50 A HN 0.394 nan 8.150 nan 0.000 0.444 51 V N 0.084 120.013 119.914 0.024 0.000 2.407 51 V HA -0.275 3.845 4.120 0.000 0.000 0.248 51 V C 2.406 178.520 176.094 0.033 0.000 1.055 51 V CA 2.354 64.671 62.300 0.029 0.000 1.049 51 V CB -0.631 31.196 31.823 0.008 0.000 0.662 51 V HN 0.571 nan 8.190 nan 0.000 0.455 52 K N 0.202 120.617 120.400 0.025 0.000 2.097 52 K HA -0.072 4.248 4.320 0.000 0.000 0.205 52 K C 2.266 178.893 176.600 0.044 0.000 1.050 52 K CA 1.313 57.615 56.287 0.026 0.000 0.938 52 K CB -0.606 31.904 32.500 0.016 0.000 0.718 52 K HN 0.547 nan 8.250 nan 0.000 0.442 53 G N 0.977 109.809 108.800 0.053 0.000 2.418 53 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 53 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 53 G C 1.565 176.543 174.900 0.130 0.000 1.158 53 G CA 0.779 45.925 45.100 0.076 0.000 0.771 53 G HN 0.092 nan 8.290 nan 0.000 0.545 54 V N 0.597 120.601 119.914 0.149 0.000 2.358 54 V HA -0.158 3.962 4.120 0.000 0.000 0.246 54 V C 3.027 179.209 176.094 0.146 0.000 1.047 54 V CA 1.470 63.910 62.300 0.233 0.000 1.035 54 V CB -0.426 31.528 31.823 0.219 0.000 0.658 54 V HN 0.248 nan 8.190 nan 0.000 0.452 55 V N -0.551 119.403 119.914 0.067 0.000 2.490 55 V HA -0.326 3.795 4.120 0.000 0.000 0.250 55 V C 2.376 178.507 176.094 0.060 0.000 1.061 55 V CA 2.105 64.423 62.300 0.031 0.000 1.064 55 V CB -0.684 31.146 31.823 0.011 0.000 0.670 55 V HN 0.460 nan 8.190 nan 0.000 0.461 56 M N -0.517 119.128 119.600 0.076 0.000 2.080 56 M HA -0.238 4.243 4.480 0.000 0.000 0.260 56 M C 2.272 178.638 176.300 0.111 0.000 1.068 56 M CA 2.012 57.359 55.300 0.077 0.000 1.109 56 M CB -0.510 32.131 32.600 0.068 0.000 1.342 56 M HN 0.394 nan 8.290 nan 0.000 0.405 57 E N 0.235 120.545 120.200 0.184 0.000 2.072 57 E HA -0.155 4.195 4.350 0.000 0.000 0.191 57 E C 2.065 178.850 176.600 0.308 0.000 0.985 57 E CA 1.043 57.600 56.400 0.262 0.000 0.801 57 E CB -0.200 29.743 29.700 0.405 0.000 0.750 57 E HN 0.500 nan 8.360 nan 0.000 0.452 58 L N 1.324 122.695 121.223 0.246 0.000 2.042 58 L HA -0.229 4.111 4.340 0.000 0.000 0.210 58 L C 2.101 179.045 176.870 0.123 0.000 1.076 58 L CA 1.103 56.046 54.840 0.172 0.000 0.749 58 L CB -0.326 41.715 42.059 -0.029 0.000 0.893 58 L HN 0.049 nan 8.230 nan 0.000 0.432 59 D N -0.036 120.409 120.400 0.076 0.000 2.123 59 D HA -0.187 4.453 4.640 0.000 0.000 0.196 59 D C 1.637 177.940 176.300 0.005 0.000 0.992 59 D CA 1.202 55.226 54.000 0.039 0.000 0.833 59 D CB -0.278 40.541 40.800 0.032 0.000 0.954 59 D HN 0.294 nan 8.370 nan 0.000 0.455 60 D N -0.576 119.836 120.400 0.019 0.000 2.378 60 D HA -0.066 4.574 4.640 0.000 0.000 0.222 60 D C 1.586 177.834 176.300 -0.087 0.000 0.980 60 D CA 0.227 54.218 54.000 -0.015 0.000 0.907 60 D CB -0.198 40.611 40.800 0.015 0.000 0.899 60 D HN 0.278 nan 8.370 nan 0.000 0.527 61 C N 0.203 119.403 119.300 -0.168 0.000 2.563 61 C HA 0.424 4.884 4.460 0.000 0.000 0.268 61 C C 1.391 176.069 174.990 -0.519 0.000 1.365 61 C CA -0.057 58.674 59.018 -0.479 0.000 1.754 61 C CB -0.903 26.226 27.740 -1.019 0.000 1.932 61 C HN 0.445 nan 8.230 nan 0.000 0.536 62 A N 0.276 122.923 122.820 -0.288 0.000 2.519 62 A HA -0.212 4.108 4.320 0.000 0.000 0.297 62 A C -0.162 177.322 177.584 -0.167 0.000 1.472 62 A CA 0.346 52.288 52.037 -0.159 0.000 0.739 62 A CB -2.315 16.619 19.000 -0.111 0.000 1.096 62 A HN 0.472 nan 8.150 nan 0.000 0.414 63 F N 0.799 120.760 119.950 0.018 0.000 2.445 63 F HA 0.379 4.906 4.527 0.000 0.000 0.359 63 F C -0.221 175.581 175.800 0.003 0.000 1.101 63 F CA -1.023 56.985 58.000 0.012 0.000 1.177 63 F CB 0.766 39.770 39.000 0.007 0.000 1.110 63 F HN 0.216 nan 8.300 nan 0.000 0.522 64 P HA -0.066 nan 4.420 nan 0.000 0.226 64 P C 1.324 178.675 177.300 0.086 0.000 1.153 64 P CA 1.125 64.288 63.100 0.105 0.000 0.777 64 P CB 0.339 32.083 31.700 0.074 0.000 0.794 65 L N -1.424 119.854 121.223 0.092 0.000 2.492 65 L HA 0.065 4.406 4.340 0.000 0.000 0.223 65 L C 1.113 177.993 176.870 0.017 0.000 1.132 65 L CA -0.193 54.665 54.840 0.030 0.000 0.850 65 L CB -0.362 41.691 42.059 -0.010 0.000 0.966 65 L HN -0.038 nan 8.230 nan 0.000 0.454 66 L N 1.115 122.371 121.223 0.054 0.000 2.401 66 L HA 0.208 4.548 4.340 0.000 0.000 0.283 66 L C 1.215 178.101 176.870 0.026 0.000 1.151 66 L CA 0.091 54.950 54.840 0.032 0.000 0.942 66 L CB 0.570 42.681 42.059 0.086 0.000 1.283 66 L HN -0.009 nan 8.230 nan 0.000 0.442 67 A N 3.421 126.243 122.820 0.005 0.000 2.238 67 A HA 0.616 4.936 4.320 0.000 0.000 0.208 67 A C 0.943 178.527 177.584 -0.000 0.000 1.177 67 A CA 0.615 52.654 52.037 0.003 0.000 0.804 67 A CB -0.681 18.316 19.000 -0.004 0.000 0.823 67 A HN 0.893 nan 8.150 nan 0.000 0.482 68 G N -2.550 106.248 108.800 -0.003 0.000 2.339 68 G HA2 0.431 4.391 3.960 0.000 0.000 0.302 68 G HA3 0.431 4.391 3.960 0.000 0.000 0.302 68 G C -1.697 173.194 174.900 -0.015 0.000 1.425 68 G CA -0.102 44.994 45.100 -0.006 0.000 0.899 68 G HN 0.640 nan 8.290 nan 0.000 0.619 69 V N -0.310 119.595 119.914 -0.016 0.000 2.777 69 V HA 0.686 4.807 4.120 0.000 0.000 0.306 69 V C -0.372 175.709 176.094 -0.023 0.000 1.112 69 V CA -0.716 61.570 62.300 -0.023 0.000 0.917 69 V CB 1.904 33.714 31.823 -0.022 0.000 1.018 69 V HN 0.904 nan 8.190 nan 0.000 0.426 70 V N 5.738 125.635 119.914 -0.029 0.000 2.555 70 V HA 0.604 4.725 4.120 0.000 0.000 0.302 70 V C -0.462 175.609 176.094 -0.038 0.000 1.038 70 V CA -0.485 61.796 62.300 -0.032 0.000 0.887 70 V CB 2.001 33.803 31.823 -0.035 0.000 0.991 70 V HN 0.693 nan 8.190 nan 0.000 0.434 71 I N 3.530 124.078 120.570 -0.037 0.000 2.465 71 I HA 0.698 4.868 4.170 0.000 0.000 0.291 71 I C -0.181 175.907 176.117 -0.049 0.000 1.014 71 I CA -0.035 61.241 61.300 -0.040 0.000 1.093 71 I CB 2.242 40.226 38.000 -0.026 0.000 1.267 71 I HN 0.722 nan 8.210 nan 0.000 0.431 72 T N 2.181 116.696 114.554 -0.064 0.000 2.749 72 T HA 0.240 4.590 4.350 0.000 0.000 0.310 72 T C -1.314 173.335 174.700 -0.086 0.000 1.496 72 T CA -0.519 61.536 62.100 -0.074 0.000 1.006 72 T CB 1.507 70.319 68.868 -0.093 0.000 1.457 72 T HN 0.738 nan 8.240 nan 0.000 0.497 73 D N 0.500 120.849 120.400 -0.084 0.000 2.513 73 D HA 0.235 4.875 4.640 0.000 0.000 0.222 73 D C -0.248 175.989 176.300 -0.105 0.000 1.210 73 D CA -0.170 53.779 54.000 -0.086 0.000 0.825 73 D CB 0.373 41.138 40.800 -0.059 0.000 1.037 73 D HN 0.381 nan 8.370 nan 0.000 0.506 74 D N 0.807 121.130 120.400 -0.127 0.000 2.425 74 D HA 0.263 4.904 4.640 0.000 0.000 0.240 74 D C -1.884 174.285 176.300 -0.219 0.000 1.080 74 D CA -2.224 51.696 54.000 -0.134 0.000 0.836 74 D CB 2.684 43.427 40.800 -0.095 0.000 1.125 74 D HN -0.259 nan 8.370 nan 0.000 0.525 75 P HA -0.095 nan 4.420 nan 0.000 0.216 75 P C 0.933 178.002 177.300 -0.385 0.000 1.150 75 P CA 1.283 64.113 63.100 -0.451 0.000 0.837 75 P CB 0.396 31.956 31.700 -0.233 0.000 0.786 76 K N -0.883 119.425 120.400 -0.154 0.000 2.211 76 K HA -0.046 4.274 4.320 0.000 0.000 0.203 76 K C 1.839 178.394 176.600 -0.075 0.000 1.050 76 K CA 0.878 57.130 56.287 -0.057 0.000 0.945 76 K CB -0.486 32.004 32.500 -0.017 0.000 0.732 76 K HN 0.017 nan 8.250 nan 0.000 0.451 77 V N 0.847 120.688 119.914 -0.123 0.000 2.346 77 V HA -0.160 3.961 4.120 0.000 0.000 0.244 77 V C 2.243 178.260 176.094 -0.128 0.000 1.037 77 V CA 1.870 64.110 62.300 -0.100 0.000 1.029 77 V CB -0.414 31.355 31.823 -0.090 0.000 0.663 77 V HN 0.312 nan 8.190 nan 0.000 0.454 78 A N -0.057 122.611 122.820 -0.253 0.000 1.902 78 A HA -0.170 4.150 4.320 0.000 0.000 0.217 78 A C 1.823 179.314 177.584 -0.156 0.000 1.181 78 A CA 1.804 53.666 52.037 -0.291 0.000 0.623 78 A CB -0.645 18.046 19.000 -0.514 0.000 0.818 78 A HN 0.506 nan 8.150 nan 0.000 0.443 79 F N -0.130 119.802 119.950 -0.030 0.000 2.811 79 F HA 0.228 4.755 4.527 0.000 0.000 0.301 79 F C 0.920 176.703 175.800 -0.028 0.000 1.151 79 F CA -0.255 57.727 58.000 -0.030 0.000 1.412 79 F CB -0.698 38.288 39.000 -0.024 0.000 1.113 79 F HN 0.065 nan 8.300 nan 0.000 0.579 80 K N 1.690 122.152 120.400 0.105 0.000 2.382 80 K HA -0.012 4.308 4.320 0.000 0.000 0.286 80 K C 0.120 176.745 176.600 0.043 0.000 1.062 80 K CA 0.511 56.835 56.287 0.061 0.000 1.000 80 K CB -0.266 32.247 32.500 0.021 0.000 0.954 80 K HN 0.149 nan 8.250 nan 0.000 0.470 81 D N 1.415 121.836 120.400 0.036 0.000 3.068 81 D HA -0.178 4.462 4.640 0.000 0.000 0.218 81 D C -0.671 175.631 176.300 0.003 0.000 1.145 81 D CA 1.149 55.155 54.000 0.011 0.000 0.896 81 D CB -1.343 39.459 40.800 0.003 0.000 1.105 81 D HN 0.660 nan 8.370 nan 0.000 0.423 82 A N 0.597 123.429 122.820 0.020 0.000 2.488 82 A HA 0.176 4.496 4.320 0.000 0.000 0.249 82 A C 1.194 178.750 177.584 -0.047 0.000 1.083 82 A CA 0.398 52.437 52.037 0.002 0.000 0.768 82 A CB 0.460 19.484 19.000 0.039 0.000 1.017 82 A HN 0.025 nan 8.150 nan 0.000 0.496 83 D N 0.908 121.271 120.400 -0.062 0.000 2.301 83 D HA 0.148 4.788 4.640 0.000 0.000 0.206 83 D C -0.027 176.190 176.300 -0.138 0.000 0.979 83 D CA 1.077 55.019 54.000 -0.096 0.000 0.874 83 D CB 0.493 41.241 40.800 -0.086 0.000 0.968 83 D HN 0.255 nan 8.370 nan 0.000 0.510 84 V N 0.355 120.200 119.914 -0.116 0.000 2.888 84 V HA 0.662 4.782 4.120 0.000 0.000 0.309 84 V C -1.092 174.947 176.094 -0.092 0.000 1.114 84 V CA -1.064 61.155 62.300 -0.135 0.000 0.940 84 V CB 2.233 33.985 31.823 -0.119 0.000 1.021 84 V HN 0.068 nan 8.190 nan 0.000 0.426 85 A N 4.758 127.509 122.820 -0.115 0.000 2.357 85 A HA 0.867 5.187 4.320 0.000 0.000 0.295 85 A C -1.510 176.040 177.584 -0.057 0.000 1.121 85 A CA -0.420 51.561 52.037 -0.093 0.000 0.742 85 A CB 0.941 19.789 19.000 -0.254 0.000 1.181 85 A HN 0.616 nan 8.150 nan 0.000 0.454 86 L N 3.358 124.583 121.223 0.003 0.000 2.264 86 L HA 0.373 4.713 4.340 0.000 0.000 0.287 86 L C -0.202 176.703 176.870 0.058 0.000 1.039 86 L CA 0.155 55.007 54.840 0.021 0.000 0.829 86 L CB 0.822 42.892 42.059 0.019 0.000 1.211 86 L HN 0.614 nan 8.230 nan 0.000 0.427 87 L N 4.494 125.761 121.223 0.073 0.000 2.352 87 L HA 0.265 4.606 4.340 0.000 0.000 0.272 87 L C 0.968 177.929 176.870 0.151 0.000 1.109 87 L CA -0.279 54.642 54.840 0.136 0.000 0.952 87 L CB 0.713 42.907 42.059 0.225 0.000 1.314 87 L HN 0.430 nan 8.230 nan 0.000 0.427 88 V N 1.272 121.248 119.914 0.103 0.000 2.825 88 V HA 0.061 4.181 4.120 0.000 0.000 0.246 88 V C 1.616 177.771 176.094 0.102 0.000 1.068 88 V CA 0.669 63.022 62.300 0.087 0.000 1.088 88 V CB 0.104 31.962 31.823 0.059 0.000 0.733 88 V HN 0.797 nan 8.190 nan 0.000 0.468 89 G N 0.216 109.065 108.800 0.081 0.000 2.398 89 G HA2 0.507 4.467 3.960 0.000 0.000 0.246 89 G HA3 0.507 4.467 3.960 0.000 0.000 0.246 89 G C -0.358 174.601 174.900 0.099 0.000 1.289 89 G CA 0.861 45.995 45.100 0.056 0.000 0.869 89 G HN 0.727 nan 8.290 nan 0.000 0.543 90 A N 2.775 125.658 122.820 0.106 0.000 2.601 90 A HA 0.723 5.044 4.320 0.000 0.000 0.291 90 A C -0.147 177.502 177.584 0.108 0.000 1.075 90 A CA -0.887 51.251 52.037 0.168 0.000 0.671 90 A CB 1.203 20.349 19.000 0.244 0.000 1.277 90 A HN 0.613 nan 8.150 nan 0.000 0.417 91 R N 1.124 121.693 120.500 0.114 0.000 2.491 91 R HA 0.342 4.682 4.340 0.000 0.000 0.283 91 R C -2.315 174.026 176.300 0.069 0.000 1.072 91 R CA -1.027 55.119 56.100 0.076 0.000 1.048 91 R CB 0.228 30.573 30.300 0.075 0.000 0.983 91 R HN 0.577 nan 8.270 nan 0.000 0.450 92 P HA 0.177 nan 4.420 nan 0.000 0.277 92 P C -0.613 176.711 177.300 0.040 0.000 1.240 92 P CA -0.468 62.658 63.100 0.044 0.000 0.798 92 P CB 0.896 32.617 31.700 0.035 0.000 0.979 93 R N 1.719 122.240 120.500 0.037 0.000 2.296 93 R HA 0.243 4.583 4.340 0.000 0.000 0.323 93 R C 0.228 176.544 176.300 0.026 0.000 1.067 93 R CA -0.078 56.041 56.100 0.031 0.000 0.946 93 R CB 0.186 30.503 30.300 0.028 0.000 0.991 93 R HN 0.609 nan 8.270 nan 0.000 0.448 94 S N 2.460 118.174 115.700 0.023 0.000 2.541 94 S HA 0.363 4.833 4.470 0.000 0.000 0.283 94 S C 0.021 174.631 174.600 0.017 0.000 1.196 94 S CA -0.823 57.389 58.200 0.019 0.000 1.062 94 S CB 1.522 64.733 63.200 0.019 0.000 1.009 94 S HN 0.698 nan 8.310 nan 0.000 0.502 95 K N 0.962 121.371 120.400 0.014 0.000 2.548 95 K HA 0.382 4.703 4.320 0.000 0.000 0.277 95 K C 1.448 178.056 176.600 0.012 0.000 1.001 95 K CA 0.397 56.692 56.287 0.012 0.000 1.102 95 K CB -1.690 30.816 32.500 0.010 0.000 0.848 95 K HN 2.340 nan 8.250 nan 0.000 0.487 96 G N 0.463 109.269 108.800 0.011 0.000 2.176 96 G HA2 -0.210 3.751 3.960 0.000 0.000 0.253 96 G HA3 -0.210 3.751 3.960 0.000 0.000 0.253 96 G C 0.243 175.151 174.900 0.014 0.000 0.979 96 G CA 0.483 45.590 45.100 0.012 0.000 0.641 96 G HN 1.191 nan 8.290 nan 0.000 0.530 97 M N 1.789 121.398 119.600 0.015 0.000 2.167 97 M HA 0.497 4.977 4.480 0.000 0.000 0.333 97 M C 0.017 176.327 176.300 0.018 0.000 1.030 97 M CA -0.626 54.685 55.300 0.018 0.000 0.963 97 M CB 0.832 33.445 32.600 0.021 0.000 1.589 97 M HN 0.168 nan 8.290 nan 0.000 0.431 98 E N 2.207 122.418 120.200 0.019 0.000 2.373 98 E HA 0.052 4.402 4.350 0.000 0.000 0.263 98 E C 0.461 177.073 176.600 0.019 0.000 1.073 98 E CA -0.264 56.147 56.400 0.017 0.000 0.894 98 E CB 1.050 30.759 29.700 0.016 0.000 1.008 98 E HN 0.641 nan 8.360 nan 0.000 0.420 99 R N 2.896 123.406 120.500 0.016 0.000 2.134 99 R HA -0.251 4.089 4.340 0.000 0.000 0.248 99 R C 2.046 178.358 176.300 0.020 0.000 1.143 99 R CA 2.579 58.689 56.100 0.016 0.000 0.957 99 R CB -0.276 30.030 30.300 0.010 0.000 0.867 99 R HN 0.581 nan 8.270 nan 0.000 0.441 100 K N -0.408 120.006 120.400 0.022 0.000 2.217 100 K HA -0.042 4.278 4.320 0.000 0.000 0.202 100 K C 0.007 176.628 176.600 0.035 0.000 1.051 100 K CA 0.956 57.260 56.287 0.029 0.000 0.952 100 K CB -0.154 32.365 32.500 0.032 0.000 0.736 100 K HN 0.146 nan 8.250 nan 0.000 0.453 101 D N 1.064 121.483 120.400 0.032 0.000 0.000 101 D HA 0.399 5.040 4.640 0.000 0.000 0.000 101 D C 0.535 176.857 176.300 0.037 0.000 0.000 101 D CA 0.829 54.850 54.000 0.035 0.000 0.000 101 D CB 0.516 41.334 40.800 0.030 0.000 0.000 101 D HN 0.389 nan 8.370 nan 0.000 0.000 102 L N -1.619 nan 121.223 nan 0.000 0.000 102 L HA 0.084 4.424 4.340 0.000 0.000 0.000 102 L C 0.167 177.061 176.870 0.041 0.000 0.000 102 L CA -0.717 54.145 54.840 0.037 0.000 0.000 102 L CB 0.030 42.108 42.059 0.033 0.000 0.000 102 L HN 0.033 nan 8.230 nan 0.000 0.000 103 L N 0.232 121.476 121.223 0.034 0.000 2.093 103 L HA -0.057 4.284 4.340 0.000 0.000 0.208 103 L C 2.569 179.462 176.870 0.039 0.000 1.085 103 L CA 2.443 57.302 54.840 0.031 0.000 0.755 103 L CB -1.311 40.763 42.059 0.026 0.000 0.904 103 L HN 0.916 nan 8.230 nan 0.000 0.435 104 S N -0.928 114.796 115.700 0.041 0.000 2.446 104 S HA 0.057 4.527 4.470 0.000 0.000 0.225 104 S C 2.062 176.687 174.600 0.042 0.000 1.016 104 S CA 0.546 58.766 58.200 0.033 0.000 0.943 104 S CB -0.083 63.144 63.200 0.044 0.000 0.786 104 S HN 0.260 nan 8.310 nan 0.000 0.508 105 A N 2.619 125.471 122.820 0.053 0.000 1.930 105 A HA 0.081 4.402 4.320 0.000 0.000 0.215 105 A C 2.114 179.752 177.584 0.089 0.000 1.176 105 A CA 1.054 53.126 52.037 0.059 0.000 0.632 105 A CB -0.630 18.402 19.000 0.053 0.000 0.819 105 A HN 0.538 nan 8.150 nan 0.000 0.445 106 N N 0.398 119.167 118.700 0.116 0.000 2.396 106 N HA -0.031 4.710 4.740 0.000 0.000 0.180 106 N C 1.809 177.484 175.510 0.274 0.000 1.028 106 N CA 1.103 54.281 53.050 0.214 0.000 0.893 106 N CB -0.238 38.364 38.487 0.191 0.000 0.967 106 N HN 0.479 nan 8.380 nan 0.000 0.440 107 A N 1.392 124.299 122.820 0.146 0.000 1.873 107 A HA -0.131 4.190 4.320 0.000 0.000 0.215 107 A C 2.308 179.962 177.584 0.116 0.000 1.186 107 A CA 2.190 54.301 52.037 0.123 0.000 0.616 107 A CB -1.025 17.993 19.000 0.030 0.000 0.823 107 A HN 0.411 nan 8.150 nan 0.000 0.442 108 E N -0.291 119.952 120.200 0.072 0.000 2.171 108 E HA -0.189 4.161 4.350 0.000 0.000 0.197 108 E C 1.651 178.279 176.600 0.047 0.000 0.997 108 E CA 1.835 58.263 56.400 0.046 0.000 0.810 108 E CB -0.777 28.941 29.700 0.030 0.000 0.738 108 E HN 0.600 nan 8.360 nan 0.000 0.467 109 I N -0.964 119.646 120.570 0.067 0.000 2.333 109 I HA 0.017 4.187 4.170 0.000 0.000 0.246 109 I C 2.070 178.119 176.117 -0.114 0.000 1.106 109 I CA 0.817 62.089 61.300 -0.046 0.000 1.411 109 I CB -0.287 37.641 38.000 -0.120 0.000 1.082 109 I HN 0.308 nan 8.210 nan 0.000 0.420 110 F N 0.253 120.227 119.950 0.040 0.000 2.512 110 F HA -0.077 4.450 4.527 0.000 0.000 0.296 110 F C 2.635 178.454 175.800 0.032 0.000 1.110 110 F CA 1.215 59.243 58.000 0.047 0.000 1.446 110 F CB -0.955 38.070 39.000 0.043 0.000 1.092 110 F HN 0.114 nan 8.300 nan 0.000 0.554 111 T N -2.894 111.752 114.554 0.154 0.000 2.777 111 T HA -0.123 4.227 4.350 0.000 0.000 0.266 111 T C 2.046 176.782 174.700 0.059 0.000 1.040 111 T CA 1.381 63.526 62.100 0.077 0.000 1.141 111 T CB -1.037 67.855 68.868 0.039 0.000 0.868 111 T HN 0.073 nan 8.240 nan 0.000 0.444 112 V N 2.134 122.073 119.914 0.042 0.000 2.343 112 V HA -0.183 3.938 4.120 0.000 0.000 0.247 112 V C 2.905 179.041 176.094 0.070 0.000 1.051 112 V CA 2.018 64.338 62.300 0.033 0.000 1.036 112 V CB -0.766 31.059 31.823 0.003 0.000 0.654 112 V HN 0.571 nan 8.190 nan 0.000 0.451 113 Q N -0.310 119.531 119.800 0.068 0.000 2.187 113 Q HA -0.012 4.328 4.340 0.000 0.000 0.199 113 Q C 2.361 178.460 176.000 0.165 0.000 0.957 113 Q CA 1.223 57.145 55.803 0.199 0.000 0.857 113 Q CB -0.365 28.449 28.738 0.128 0.000 0.929 113 Q HN 0.700 nan 8.270 nan 0.000 0.453 114 G N 1.029 109.904 108.800 0.125 0.000 2.402 114 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 114 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 114 G C 1.511 176.472 174.900 0.102 0.000 1.162 114 G CA 0.739 45.918 45.100 0.131 0.000 0.777 114 G HN 0.389 nan 8.290 nan 0.000 0.539 115 A N 0.951 123.820 122.820 0.083 0.000 1.972 115 A HA 0.320 4.640 4.320 0.000 0.000 0.219 115 A C 2.705 180.346 177.584 0.094 0.000 1.169 115 A CA 2.107 54.185 52.037 0.069 0.000 0.635 115 A CB -0.497 18.532 19.000 0.049 0.000 0.810 115 A HN 0.669 nan 8.150 nan 0.000 0.446 116 A N -0.407 122.503 122.820 0.149 0.000 1.898 116 A HA 0.129 4.449 4.320 0.000 0.000 0.214 116 A C 2.063 179.788 177.584 0.236 0.000 1.183 116 A CA 1.140 53.304 52.037 0.212 0.000 0.622 116 A CB -0.520 18.662 19.000 0.303 0.000 0.824 116 A HN 0.419 nan 8.150 nan 0.000 0.444 117 L N -0.004 121.316 121.223 0.161 0.000 2.079 117 L HA -0.226 4.115 4.340 0.000 0.000 0.210 117 L C 2.432 179.333 176.870 0.052 0.000 1.081 117 L CA 1.662 56.502 54.840 0.001 0.000 0.752 117 L CB -0.528 41.422 42.059 -0.181 0.000 0.896 117 L HN 0.535 nan 8.230 nan 0.000 0.433 118 N N -0.103 118.643 118.700 0.078 0.000 2.142 118 N HA -0.239 4.501 4.740 0.000 0.000 0.186 118 N C 1.852 177.396 175.510 0.055 0.000 1.023 118 N CA 1.343 54.436 53.050 0.071 0.000 0.852 118 N CB 0.055 38.579 38.487 0.063 0.000 0.998 118 N HN 0.331 nan 8.380 nan 0.000 0.424 119 E N -0.661 119.575 120.200 0.060 0.000 2.158 119 E HA -0.080 4.270 4.350 0.000 0.000 0.191 119 E C 1.436 178.065 176.600 0.048 0.000 0.982 119 E CA 1.324 57.753 56.400 0.049 0.000 0.823 119 E CB 0.268 29.996 29.700 0.047 0.000 0.766 119 E HN 0.376 nan 8.360 nan 0.000 0.468 120 V N -2.797 117.157 119.914 0.066 0.000 3.473 120 V HA 0.484 4.604 4.120 0.000 0.000 0.253 120 V C 0.963 177.092 176.094 0.058 0.000 1.340 120 V CA 0.133 62.471 62.300 0.063 0.000 1.103 120 V CB 0.022 31.892 31.823 0.079 0.000 0.881 120 V HN 0.167 nan 8.190 nan 0.000 0.451 121 A N 1.679 124.534 122.820 0.058 0.000 2.429 121 A HA 0.537 4.857 4.320 0.000 0.000 0.242 121 A C 0.864 178.447 177.584 -0.002 0.000 1.088 121 A CA 0.880 52.931 52.037 0.024 0.000 0.784 121 A CB 0.082 19.060 19.000 -0.037 0.000 1.038 121 A HN 1.014 nan 8.150 nan 0.000 0.501 122 S N -0.652 115.036 115.700 -0.020 0.000 2.580 122 S HA 0.092 4.563 4.470 0.000 0.000 0.261 122 S C 1.058 175.639 174.600 -0.031 0.000 1.366 122 S CA -0.056 58.127 58.200 -0.027 0.000 0.996 122 S CB 0.275 63.450 63.200 -0.041 0.000 0.902 122 S HN 0.570 nan 8.310 nan 0.000 0.566 123 R N 0.916 121.401 120.500 -0.025 0.000 2.307 123 R HA 0.196 4.536 4.340 0.000 0.000 0.199 123 R C 0.257 176.542 176.300 -0.026 0.000 1.000 123 R CA 0.753 56.844 56.100 -0.015 0.000 1.023 123 R CB -0.738 29.558 30.300 -0.008 0.000 0.908 123 R HN 0.606 nan 8.270 nan 0.000 0.473 124 D N -1.296 119.072 120.400 -0.053 0.000 2.469 124 D HA 0.030 4.670 4.640 0.000 0.000 0.215 124 D C -0.314 175.909 176.300 -0.128 0.000 1.154 124 D CA -0.208 53.746 54.000 -0.077 0.000 0.832 124 D CB 0.441 41.189 40.800 -0.087 0.000 1.008 124 D HN -0.183 nan 8.370 nan 0.000 0.506 125 V N 1.832 121.667 119.914 -0.131 0.000 2.678 125 V HA -0.158 3.962 4.120 0.000 0.000 0.304 125 V C 0.162 176.107 176.094 -0.247 0.000 1.086 125 V CA 0.341 62.531 62.300 -0.183 0.000 1.246 125 V CB 0.088 31.801 31.823 -0.183 0.000 0.861 125 V HN 0.026 nan 8.190 nan 0.000 0.491 126 K N 6.185 126.392 120.400 -0.321 0.000 2.276 126 K HA 0.477 4.797 4.320 0.000 0.000 0.285 126 K C -0.801 175.660 176.600 -0.233 0.000 1.062 126 K CA -0.524 55.508 56.287 -0.425 0.000 0.918 126 K CB 1.597 33.538 32.500 -0.932 0.000 1.055 126 K HN 0.550 nan 8.250 nan 0.000 0.477 127 V N 4.715 124.554 119.914 -0.125 0.000 2.398 127 V HA 0.301 4.421 4.120 0.000 0.000 0.286 127 V C -0.690 175.457 176.094 0.088 0.000 1.026 127 V CA -0.968 61.242 62.300 -0.149 0.000 0.868 127 V CB 1.314 32.844 31.823 -0.489 0.000 0.982 127 V HN 0.539 nan 8.190 nan 0.000 0.443 128 L N 6.643 127.899 121.223 0.055 0.000 2.343 128 L HA 0.643 4.983 4.340 0.000 0.000 0.278 128 L C -0.506 176.345 176.870 -0.032 0.000 0.996 128 L CA -0.046 54.789 54.840 -0.007 0.000 0.831 128 L CB 1.795 43.815 42.059 -0.065 0.000 1.232 128 L HN 0.428 nan 8.230 nan 0.000 0.413 129 V N 6.479 126.373 119.914 -0.033 0.000 2.461 129 V HA 0.282 4.402 4.120 0.000 0.000 0.275 129 V C 0.705 176.749 176.094 -0.083 0.000 1.047 129 V CA -0.143 62.162 62.300 0.007 0.000 0.955 129 V CB 1.270 33.098 31.823 0.008 0.000 0.988 129 V HN 0.747 nan 8.190 nan 0.000 0.471 130 V N 3.450 123.342 119.914 -0.037 0.000 3.219 130 V HA 0.280 4.401 4.120 0.000 0.000 0.240 130 V C 1.459 177.507 176.094 -0.077 0.000 1.222 130 V CA 0.767 63.010 62.300 -0.095 0.000 1.181 130 V CB 0.148 31.937 31.823 -0.057 0.000 0.941 130 V HN 0.911 nan 8.190 nan 0.000 0.471 131 G N 2.021 110.840 108.800 0.031 0.000 2.340 131 G HA2 0.103 4.064 3.960 0.000 0.000 0.245 131 G HA3 0.103 4.064 3.960 0.000 0.000 0.245 131 G C -0.177 174.723 174.900 -0.000 0.000 1.294 131 G CA -0.039 45.102 45.100 0.067 0.000 0.896 131 G HN 0.317 nan 8.290 nan 0.000 0.522 132 N N 2.021 120.721 118.700 -0.001 0.000 2.479 132 N HA 0.232 4.972 4.740 0.000 0.000 0.257 132 N C -2.288 173.219 175.510 -0.005 0.000 1.232 132 N CA -1.265 51.780 53.050 -0.008 0.000 0.920 132 N CB 1.061 39.572 38.487 0.039 0.000 1.105 132 N HN 0.264 nan 8.380 nan 0.000 0.444 133 P HA 0.141 nan 4.420 nan 0.000 0.286 133 P C -0.101 177.132 177.300 -0.111 0.000 1.321 133 P CA -0.215 62.861 63.100 -0.039 0.000 0.790 133 P CB 0.667 32.352 31.700 -0.024 0.000 0.897 134 A N 5.150 127.906 122.820 -0.107 0.000 1.883 134 A HA -0.268 4.052 4.320 0.000 0.000 0.217 134 A C 1.920 179.422 177.584 -0.137 0.000 1.186 134 A CA 2.046 53.983 52.037 -0.166 0.000 0.624 134 A CB -1.370 17.500 19.000 -0.218 0.000 0.822 134 A HN 0.407 nan 8.150 nan 0.000 0.444 135 N N -0.316 118.341 118.700 -0.073 0.000 2.025 135 N HA -0.116 4.624 4.740 0.000 0.000 0.194 135 N C 1.747 177.248 175.510 -0.016 0.000 1.044 135 N CA 2.255 55.283 53.050 -0.037 0.000 0.851 135 N CB -0.855 37.614 38.487 -0.029 0.000 1.036 135 N HN 0.466 nan 8.380 nan 0.000 0.422 136 T N 1.024 115.554 114.554 -0.040 0.000 2.746 136 T HA -0.081 4.269 4.350 0.000 0.000 0.267 136 T C 1.532 176.209 174.700 -0.039 0.000 1.039 136 T CA 1.017 63.114 62.100 -0.005 0.000 1.142 136 T CB -0.367 68.483 68.868 -0.031 0.000 0.866 136 T HN 0.224 nan 8.240 nan 0.000 0.444 137 N N 1.465 120.021 118.700 -0.240 0.000 2.069 137 N HA -0.064 4.676 4.740 0.000 0.000 0.191 137 N C 2.131 177.404 175.510 -0.395 0.000 1.031 137 N CA 1.545 54.223 53.050 -0.621 0.000 0.852 137 N CB -0.673 37.146 38.487 -1.115 0.000 1.018 137 N HN 0.437 nan 8.380 nan 0.000 0.423 138 A N -0.050 122.662 122.820 -0.179 0.000 1.933 138 A HA -0.186 4.134 4.320 0.000 0.000 0.218 138 A C 2.172 179.795 177.584 0.065 0.000 1.175 138 A CA 1.189 53.241 52.037 0.025 0.000 0.628 138 A CB -0.967 18.071 19.000 0.064 0.000 0.814 138 A HN 0.472 nan 8.150 nan 0.000 0.444 139 Y N 0.352 120.612 120.300 -0.066 0.000 2.224 139 Y HA -0.160 4.390 4.550 0.000 0.000 0.289 139 Y C 1.920 177.770 175.900 -0.082 0.000 1.146 139 Y CA 1.548 59.608 58.100 -0.066 0.000 1.182 139 Y CB -0.018 38.413 38.460 -0.048 0.000 0.983 139 Y HN 0.235 nan 8.280 nan 0.000 0.524 140 I N 0.212 120.744 120.570 -0.065 0.000 2.546 140 I HA -0.169 4.002 4.170 0.000 0.000 0.255 140 I C 2.443 178.484 176.117 -0.126 0.000 1.163 140 I CA 1.357 62.589 61.300 -0.113 0.000 1.457 140 I CB -1.736 36.282 38.000 0.030 0.000 1.092 140 I HN 0.388 nan 8.210 nan 0.000 0.434 141 A N 0.032 122.826 122.820 -0.044 0.000 1.975 141 A HA -0.101 4.219 4.320 0.000 0.000 0.215 141 A C 2.374 179.795 177.584 -0.271 0.000 1.170 141 A CA 0.619 52.690 52.037 0.057 0.000 0.656 141 A CB -0.376 18.829 19.000 0.342 0.000 0.821 141 A HN 0.314 nan 8.150 nan 0.000 0.449 142 M N -0.815 118.420 119.600 -0.608 0.000 2.080 142 M HA -0.199 4.281 4.480 0.000 0.000 0.260 142 M C 1.826 177.728 176.300 -0.663 0.000 1.068 142 M CA 1.920 56.530 55.300 -1.151 0.000 1.109 142 M CB -0.083 32.024 32.600 -0.822 0.000 1.342 142 M HN 0.181 nan 8.290 nan 0.000 0.405 143 K N 0.216 120.307 120.400 -0.515 0.000 2.148 143 K HA 0.011 4.331 4.320 0.000 0.000 0.204 143 K C 1.711 178.176 176.600 -0.226 0.000 1.050 143 K CA 1.310 57.378 56.287 -0.366 0.000 0.942 143 K CB -0.343 31.916 32.500 -0.402 0.000 0.724 143 K HN 0.290 nan 8.250 nan 0.000 0.446 144 S N -0.150 115.435 115.700 -0.192 0.000 2.607 144 S HA 0.110 4.580 4.470 0.000 0.000 0.224 144 S C 0.534 175.099 174.600 -0.059 0.000 0.969 144 S CA 0.528 58.675 58.200 -0.089 0.000 0.927 144 S CB 0.218 63.398 63.200 -0.033 0.000 0.772 144 S HN 0.290 nan 8.310 nan 0.000 0.533 145 A N 2.234 124.988 122.820 -0.111 0.000 3.204 145 A HA 0.467 4.787 4.320 0.000 0.000 0.327 145 A C -1.676 175.882 177.584 -0.043 0.000 0.998 145 A CA -1.151 50.869 52.037 -0.027 0.000 0.891 145 A CB 0.462 19.519 19.000 0.095 0.000 1.061 145 A HN 0.124 nan 8.150 nan 0.000 0.478 146 P HA -0.115 nan 4.420 nan 0.000 0.225 146 P C 0.182 177.481 177.300 -0.001 0.000 1.148 146 P CA 1.045 64.124 63.100 -0.035 0.000 0.779 146 P CB 0.288 31.969 31.700 -0.031 0.000 0.780 147 D N -0.630 119.782 120.400 0.020 0.000 2.349 147 D HA 0.148 4.788 4.640 0.000 0.000 0.214 147 D C 0.759 177.091 176.300 0.053 0.000 1.063 147 D CA 0.250 54.269 54.000 0.031 0.000 0.847 147 D CB 0.698 41.514 40.800 0.027 0.000 0.933 147 D HN 0.276 nan 8.370 nan 0.000 0.513 148 L N 1.752 123.028 121.223 0.089 0.000 2.330 148 L HA 0.336 4.676 4.340 0.000 0.000 0.271 148 L C -2.235 174.737 176.870 0.170 0.000 1.013 148 L CA -2.046 52.880 54.840 0.142 0.000 0.816 148 L CB 1.697 43.893 42.059 0.229 0.000 1.287 148 L HN -0.302 nan 8.230 nan 0.000 0.435 149 P HA 0.075 nan 4.420 nan 0.000 0.268 149 P C 0.080 177.520 177.300 0.234 0.000 1.282 149 P CA -0.256 62.934 63.100 0.151 0.000 0.880 149 P CB 0.469 32.235 31.700 0.110 0.000 0.971 150 K N 3.379 123.877 120.400 0.164 0.000 2.229 150 K HA -0.258 4.062 4.320 0.000 0.000 0.211 150 K C 1.593 178.370 176.600 0.295 0.000 1.044 150 K CA 2.323 58.709 56.287 0.164 0.000 0.935 150 K CB -0.350 32.197 32.500 0.078 0.000 0.732 150 K HN 0.584 nan 8.250 nan 0.000 0.478 151 K N 0.513 121.069 120.400 0.260 0.000 2.365 151 K HA -0.063 4.257 4.320 0.000 0.000 0.199 151 K C 0.971 177.831 176.600 0.432 0.000 1.045 151 K CA 1.544 58.013 56.287 0.302 0.000 0.962 151 K CB -0.098 32.492 32.500 0.150 0.000 0.759 151 K HN 0.171 nan 8.250 nan 0.000 0.469 152 N N -0.207 118.734 118.700 0.403 0.000 2.370 152 N HA 0.091 4.831 4.740 0.000 0.000 0.198 152 N C -1.083 174.581 175.510 0.256 0.000 1.156 152 N CA -0.216 53.077 53.050 0.406 0.000 0.839 152 N CB 0.130 38.710 38.487 0.156 0.000 0.989 152 N HN 0.032 nan 8.380 nan 0.000 0.468 153 F N 0.741 120.848 119.950 0.262 0.000 2.411 153 F HA 0.320 4.848 4.527 0.001 0.000 0.352 153 F C 0.725 176.598 175.800 0.121 0.000 1.123 153 F CA -0.745 57.360 58.000 0.175 0.000 1.044 153 F CB 1.347 40.404 39.000 0.096 0.000 1.135 153 F HN -0.174 nan 8.300 nan 0.000 0.461 154 T N 0.577 115.246 114.554 0.191 0.000 2.896 154 T HA 0.917 5.268 4.350 0.000 0.000 0.297 154 T C -0.855 173.826 174.700 -0.030 0.000 1.108 154 T CA -0.889 61.232 62.100 0.035 0.000 1.004 154 T CB 1.840 70.647 68.868 -0.101 0.000 1.159 154 T HN 0.715 nan 8.240 nan 0.000 0.499 155 A N 2.436 125.209 122.820 -0.079 0.000 2.350 155 A HA 0.819 5.139 4.320 0.000 0.000 0.318 155 A C -0.299 177.165 177.584 -0.200 0.000 1.132 155 A CA -1.144 50.815 52.037 -0.131 0.000 0.811 155 A CB 1.557 20.508 19.000 -0.082 0.000 1.313 155 A HN 1.039 nan 8.150 nan 0.000 0.454 156 M N 2.336 121.793 119.600 -0.238 0.000 2.069 156 M HA 0.405 4.885 4.480 0.000 0.000 0.349 156 M C -1.232 175.001 176.300 -0.113 0.000 1.194 156 M CA -0.178 54.977 55.300 -0.241 0.000 1.081 156 M CB -0.041 32.394 32.600 -0.276 0.000 1.500 156 M HN 0.668 nan 8.290 nan 0.000 0.438 157 L N 3.191 124.406 121.223 -0.014 0.000 2.808 157 L HA 0.233 4.573 4.340 0.000 0.000 0.246 157 L C 1.739 178.654 176.870 0.076 0.000 1.153 157 L CA -0.117 54.757 54.840 0.057 0.000 0.956 157 L CB -0.076 41.984 42.059 0.001 0.000 1.270 157 L HN 0.635 nan 8.230 nan 0.000 0.528 158 R N 0.433 120.969 120.500 0.061 0.000 2.235 158 R HA -0.076 4.265 4.340 0.000 0.000 0.213 158 R C 1.802 178.160 176.300 0.097 0.000 1.059 158 R CA 1.166 57.298 56.100 0.053 0.000 0.997 158 R CB -0.249 30.078 30.300 0.045 0.000 0.884 158 R HN 0.265 nan 8.270 nan 0.000 0.462 159 L N 0.070 121.352 121.223 0.099 0.000 2.084 159 L HA 0.016 4.356 4.340 0.000 0.000 0.202 159 L C 1.245 178.177 176.870 0.103 0.000 1.074 159 L CA 1.859 56.760 54.840 0.102 0.000 0.757 159 L CB -0.632 41.492 42.059 0.109 0.000 0.918 159 L HN 0.105 nan 8.230 nan 0.000 0.444 160 D N -0.939 119.527 120.400 0.110 0.000 2.126 160 D HA -0.328 4.312 4.640 0.000 0.000 0.190 160 D C 1.978 178.312 176.300 0.056 0.000 1.001 160 D CA 2.141 56.165 54.000 0.041 0.000 0.841 160 D CB -0.271 40.540 40.800 0.018 0.000 0.949 160 D HN 0.627 nan 8.370 nan 0.000 0.446 161 H N 0.831 119.897 119.070 -0.007 0.000 2.289 161 H HA -0.120 4.436 4.556 0.000 0.000 0.296 161 H C 1.869 177.209 175.328 0.020 0.000 1.091 161 H CA 2.075 58.122 56.048 -0.000 0.000 1.274 161 H CB 0.127 29.884 29.762 -0.008 0.000 1.364 161 H HN -0.042 nan 8.280 nan 0.000 0.490 162 N N 0.185 119.038 118.700 0.255 0.000 2.120 162 N HA -0.104 4.637 4.740 0.000 0.000 0.188 162 N C 1.960 177.516 175.510 0.077 0.000 1.024 162 N CA 1.186 54.345 53.050 0.181 0.000 0.852 162 N CB -0.201 38.371 38.487 0.141 0.000 1.003 162 N HN 0.424 nan 8.380 nan 0.000 0.424 163 R N 0.440 120.968 120.500 0.046 0.000 2.092 163 R HA 0.066 4.406 4.340 0.000 0.000 0.231 163 R C 2.162 178.453 176.300 -0.016 0.000 1.119 163 R CA 1.085 57.189 56.100 0.008 0.000 0.970 163 R CB -0.308 29.981 30.300 -0.018 0.000 0.864 163 R HN 0.168 nan 8.270 nan 0.000 0.440 164 A N 1.576 124.370 122.820 -0.042 0.000 1.892 164 A HA -0.180 4.140 4.320 0.000 0.000 0.218 164 A C 2.174 179.809 177.584 0.085 0.000 1.188 164 A CA 1.349 53.385 52.037 -0.002 0.000 0.631 164 A CB -0.700 18.289 19.000 -0.018 0.000 0.822 164 A HN 0.200 nan 8.150 nan 0.000 0.447 165 L N 0.495 121.720 121.223 0.004 0.000 2.127 165 L HA -0.212 4.128 4.340 0.000 0.000 0.211 165 L C 2.935 179.833 176.870 0.048 0.000 1.089 165 L CA 1.666 56.513 54.840 0.012 0.000 0.757 165 L CB -0.543 41.523 42.059 0.011 0.000 0.899 165 L HN 0.654 nan 8.230 nan 0.000 0.434 166 S N -1.671 114.063 115.700 0.057 0.000 2.453 166 S HA -0.122 4.348 4.470 0.000 0.000 0.231 166 S C 1.884 176.539 174.600 0.092 0.000 1.005 166 S CA 0.330 58.566 58.200 0.059 0.000 0.949 166 S CB -0.079 63.150 63.200 0.048 0.000 0.774 166 S HN 0.371 nan 8.310 nan 0.000 0.510 167 Q N 0.793 120.682 119.800 0.147 0.000 2.062 167 Q HA 0.171 4.511 4.340 0.000 0.000 0.196 167 Q C 2.149 178.322 176.000 0.288 0.000 0.967 167 Q CA 0.747 56.708 55.803 0.263 0.000 0.832 167 Q CB -0.694 28.258 28.738 0.356 0.000 0.899 167 Q HN 0.422 nan 8.270 nan 0.000 0.442 168 L N 0.834 122.185 121.223 0.215 0.000 1.989 168 L HA -0.151 4.190 4.340 0.000 0.000 0.211 168 L C 2.405 179.253 176.870 -0.037 0.000 1.071 168 L CA 2.070 56.913 54.840 0.005 0.000 0.749 168 L CB -1.726 40.281 42.059 -0.087 0.000 0.890 168 L HN 0.141 nan 8.230 nan 0.000 0.431 169 A N -0.477 122.341 122.820 -0.004 0.000 1.896 169 A HA -0.292 4.029 4.320 0.000 0.000 0.220 169 A C 2.347 179.915 177.584 -0.025 0.000 1.206 169 A CA 2.654 54.681 52.037 -0.017 0.000 0.647 169 A CB -1.115 17.888 19.000 0.006 0.000 0.828 169 A HN 0.446 nan 8.150 nan 0.000 0.455 170 A N -1.848 120.976 122.820 0.008 0.000 2.167 170 A HA 0.109 4.429 4.320 0.000 0.000 0.214 170 A C 1.935 179.492 177.584 -0.046 0.000 1.151 170 A CA 1.934 53.971 52.037 -0.001 0.000 0.735 170 A CB -0.230 18.793 19.000 0.038 0.000 0.802 170 A HN 0.495 nan 8.150 nan 0.000 0.467 171 K N 0.516 120.860 120.400 -0.095 0.000 2.108 171 K HA -0.030 4.290 4.320 0.000 0.000 0.204 171 K C 2.145 178.575 176.600 -0.283 0.000 1.036 171 K CA 1.501 57.618 56.287 -0.283 0.000 0.965 171 K CB -0.332 31.798 32.500 -0.617 0.000 0.804 171 K HN 0.392 nan 8.250 nan 0.000 0.454 172 S N -0.218 115.334 115.700 -0.247 0.000 2.500 172 S HA -0.002 4.468 4.470 0.000 0.000 0.239 172 S C 1.396 175.915 174.600 -0.134 0.000 0.989 172 S CA 0.768 58.851 58.200 -0.195 0.000 0.951 172 S CB -0.987 62.118 63.200 -0.158 0.000 0.759 172 S HN 0.554 nan 8.310 nan 0.000 0.523 173 G N 1.770 110.502 108.800 -0.112 0.000 2.379 173 G HA2 -0.267 3.693 3.960 0.000 0.000 0.297 173 G HA3 -0.267 3.693 3.960 0.000 0.000 0.297 173 G C -0.066 174.799 174.900 -0.059 0.000 1.004 173 G CA 0.596 45.652 45.100 -0.074 0.000 0.921 173 G HN 0.575 nan 8.290 nan 0.000 0.511 174 K N -0.340 120.024 120.400 -0.059 0.000 2.166 174 K HA 0.494 4.815 4.320 0.000 0.000 0.245 174 K C -2.499 174.083 176.600 -0.031 0.000 0.967 174 K CA -2.289 53.971 56.287 -0.045 0.000 0.863 174 K CB 1.002 33.472 32.500 -0.050 0.000 1.107 174 K HN -0.087 nan 8.250 nan 0.000 0.436 175 P HA -0.064 nan 4.420 nan 0.000 0.262 175 P C 0.932 178.227 177.300 -0.009 0.000 1.182 175 P CA 0.076 63.168 63.100 -0.012 0.000 0.761 175 P CB 0.458 32.152 31.700 -0.010 0.000 0.795 176 V N 3.178 123.092 119.914 -0.000 0.000 2.970 176 V HA -0.159 3.961 4.120 0.000 0.000 0.260 176 V C 1.779 177.881 176.094 0.013 0.000 1.100 176 V CA 2.390 64.694 62.300 0.007 0.000 1.122 176 V CB -0.935 30.898 31.823 0.016 0.000 0.721 176 V HN 0.665 nan 8.190 nan 0.000 0.483 177 A N -0.394 122.433 122.820 0.011 0.000 2.147 177 A HA 0.030 4.351 4.320 0.000 0.000 0.211 177 A C 2.274 179.863 177.584 0.008 0.000 1.160 177 A CA 1.032 53.079 52.037 0.016 0.000 0.781 177 A CB -0.288 18.722 19.000 0.016 0.000 0.842 177 A HN 0.717 nan 8.150 nan 0.000 0.475 178 S N -0.141 115.557 115.700 -0.002 0.000 2.562 178 S HA 0.203 4.673 4.470 0.000 0.000 0.221 178 S C 0.657 175.245 174.600 -0.019 0.000 0.975 178 S CA -0.297 57.896 58.200 -0.011 0.000 0.918 178 S CB -0.674 62.517 63.200 -0.015 0.000 0.772 178 S HN 0.422 nan 8.310 nan 0.000 0.531 179 I N 1.905 122.466 120.570 -0.015 0.000 2.754 179 I HA 0.255 4.425 4.170 0.000 0.000 0.285 179 I C 0.501 176.599 176.117 -0.032 0.000 1.166 179 I CA 0.352 61.637 61.300 -0.025 0.000 1.417 179 I CB 0.401 38.389 38.000 -0.020 0.000 1.382 179 I HN 0.290 nan 8.210 nan 0.000 0.588 180 E N 4.006 124.165 120.200 -0.069 0.000 2.392 180 E HA 0.283 4.633 4.350 0.000 0.000 0.279 180 E C -1.128 175.317 176.600 -0.258 0.000 0.964 180 E CA -0.960 55.357 56.400 -0.137 0.000 0.777 180 E CB 1.842 31.448 29.700 -0.156 0.000 1.249 180 E HN 0.382 nan 8.360 nan 0.000 0.449 181 K N 0.623 120.731 120.400 -0.486 0.000 3.162 181 K HA -0.225 4.095 4.320 0.000 0.000 0.268 181 K C -0.538 175.885 176.600 -0.295 0.000 1.062 181 K CA 0.270 55.930 56.287 -1.044 0.000 0.769 181 K CB -1.597 30.058 32.500 -1.408 0.000 1.274 181 K HN 0.380 nan 8.250 nan 0.000 0.478 182 L N 0.089 121.332 121.223 0.033 0.000 2.375 182 L HA 0.681 5.021 4.340 0.000 0.000 0.268 182 L C -0.367 176.650 176.870 0.246 0.000 1.058 182 L CA 0.096 55.011 54.840 0.125 0.000 0.803 182 L CB 1.716 43.736 42.059 -0.065 0.000 1.212 182 L HN 0.238 nan 8.230 nan 0.000 0.451 183 A N 3.810 126.708 122.820 0.130 0.000 2.437 183 A HA 0.696 5.016 4.320 0.000 0.000 0.293 183 A C -1.566 175.884 177.584 -0.223 0.000 1.038 183 A CA -0.540 51.455 52.037 -0.071 0.000 0.708 183 A CB 1.395 20.257 19.000 -0.230 0.000 1.251 183 A HN 0.520 nan 8.150 nan 0.000 0.409 184 V N 1.391 121.159 119.914 -0.244 0.000 2.483 184 V HA 0.548 4.669 4.120 0.000 0.000 0.295 184 V C -0.874 175.042 176.094 -0.296 0.000 1.035 184 V CA -0.292 61.891 62.300 -0.195 0.000 0.896 184 V CB 1.251 33.034 31.823 -0.066 0.000 0.986 184 V HN 0.873 nan 8.190 nan 0.000 0.447 185 W N 2.833 124.136 121.300 0.006 0.000 2.587 185 W HA 0.746 5.406 4.660 0.000 0.000 0.324 185 W C 0.640 177.002 176.519 -0.262 0.000 1.040 185 W CA 0.699 58.044 57.345 -0.001 0.000 1.222 185 W CB 1.829 31.436 29.460 0.245 0.000 1.381 185 W HN 1.094 nan 8.180 nan 0.000 0.483 186 G N 2.076 110.534 108.800 -0.570 0.000 2.408 186 G HA2 -0.226 3.734 3.960 0.000 0.000 0.204 186 G HA3 -0.226 3.734 3.960 0.000 0.000 0.204 186 G C -0.974 173.608 174.900 -0.530 0.000 1.186 186 G CA -1.020 43.443 45.100 -1.061 0.000 1.139 186 G HN 0.476 nan 8.290 nan 0.000 0.563 187 N N 0.924 119.443 118.700 -0.302 0.000 2.458 187 N HA 0.274 5.014 4.740 0.000 0.000 0.270 187 N C 0.382 175.846 175.510 -0.076 0.000 1.102 187 N CA -0.212 52.756 53.050 -0.138 0.000 0.967 187 N CB 0.208 38.641 38.487 -0.090 0.000 1.078 187 N HN 0.644 nan 8.380 nan 0.000 0.471 188 H N 3.041 122.048 119.070 -0.105 0.000 3.847 188 H HA 0.046 4.602 4.556 0.000 0.000 0.228 188 H C -0.617 174.673 175.328 -0.062 0.000 1.313 188 H CA 0.627 56.629 56.048 -0.077 0.000 1.530 188 H CB -0.571 29.149 29.762 -0.070 0.000 1.732 188 H HN 0.631 nan 8.280 nan 0.000 0.631 189 S N 2.854 118.388 115.700 -0.278 0.000 2.683 189 S HA 0.200 4.670 4.470 0.000 0.000 0.269 189 S C -2.733 171.755 174.600 -0.186 0.000 1.165 189 S CA -1.154 56.915 58.200 -0.218 0.000 0.840 189 S CB 1.766 64.908 63.200 -0.096 0.000 1.169 189 S HN 0.183 nan 8.310 nan 0.000 0.490 190 P HA 0.106 nan 4.420 nan 0.000 0.242 190 P C 1.006 178.264 177.300 -0.070 0.000 1.197 190 P CA 1.149 64.187 63.100 -0.103 0.000 0.765 190 P CB -0.284 31.369 31.700 -0.077 0.000 0.936 191 T N -4.341 110.175 114.554 -0.063 0.000 3.206 191 T HA 0.163 4.513 4.350 0.000 0.000 0.253 191 T C 0.801 175.489 174.700 -0.020 0.000 1.042 191 T CA -0.432 61.647 62.100 -0.036 0.000 0.931 191 T CB -0.731 68.118 68.868 -0.033 0.000 1.029 191 T HN -0.099 nan 8.240 nan 0.000 0.564 192 M N 1.159 120.735 119.600 -0.040 0.000 2.103 192 M HA 0.375 4.855 4.480 0.000 0.000 0.291 192 M C -1.036 175.333 176.300 0.115 0.000 1.216 192 M CA -0.316 54.982 55.300 -0.003 0.000 1.132 192 M CB 0.248 32.810 32.600 -0.064 0.000 1.396 192 M HN 0.242 nan 8.290 nan 0.000 0.479 193 Y N 2.947 123.277 120.300 0.050 0.000 2.526 193 Y HA 0.600 5.150 4.550 0.000 0.000 0.328 193 Y C -2.696 173.347 175.900 0.238 0.000 0.995 193 Y CA -2.905 55.279 58.100 0.139 0.000 1.304 193 Y CB 0.784 39.341 38.460 0.161 0.000 1.096 193 Y HN 0.459 nan 8.280 nan 0.000 0.499 194 P HA 0.162 nan 4.420 nan 0.000 0.287 194 P C -0.937 176.236 177.300 -0.212 0.000 1.294 194 P CA 0.075 63.090 63.100 -0.141 0.000 0.776 194 P CB 1.323 32.987 31.700 -0.059 0.000 0.889 195 D N 3.539 123.831 120.400 -0.180 0.000 2.461 195 D HA 0.158 4.798 4.640 0.000 0.000 0.240 195 D C 0.384 176.818 176.300 0.223 0.000 1.094 195 D CA -0.745 53.202 54.000 -0.088 0.000 0.868 195 D CB 0.223 41.128 40.800 0.175 0.000 1.062 195 D HN 0.192 nan 8.370 nan 0.000 0.530 196 F N 2.389 122.399 119.950 0.099 0.000 2.789 196 F HA 0.322 4.849 4.527 0.000 0.000 0.300 196 F C 1.893 177.757 175.800 0.108 0.000 1.132 196 F CA -0.399 57.651 58.000 0.083 0.000 1.404 196 F CB -0.362 38.620 39.000 -0.030 0.000 1.114 196 F HN 0.126 nan 8.300 nan 0.000 0.584 197 R N 0.780 121.162 120.500 -0.197 0.000 2.224 197 R HA -0.265 4.075 4.340 0.000 0.000 0.251 197 R C 1.473 177.595 176.300 -0.297 0.000 1.123 197 R CA 2.746 58.611 56.100 -0.392 0.000 0.944 197 R CB -1.180 28.793 30.300 -0.544 0.000 0.910 197 R HN 0.405 nan 8.270 nan 0.000 0.440 198 F N 0.023 120.019 119.950 0.077 0.000 2.797 198 F HA 0.265 4.792 4.527 0.000 0.000 0.302 198 F C 1.016 176.786 175.800 -0.051 0.000 1.130 198 F CA -0.140 57.887 58.000 0.045 0.000 1.387 198 F CB -0.078 38.984 39.000 0.104 0.000 1.107 198 F HN -0.020 nan 8.300 nan 0.000 0.577 199 A N 0.813 123.731 122.820 0.163 0.000 2.363 199 A HA 0.544 4.864 4.320 0.000 0.000 0.270 199 A C 0.585 178.183 177.584 0.023 0.000 1.121 199 A CA -0.140 51.930 52.037 0.056 0.000 0.800 199 A CB -0.065 19.002 19.000 0.111 0.000 1.052 199 A HN 0.257 nan 8.150 nan 0.000 0.493 200 T N -1.271 113.259 114.554 -0.041 0.000 2.937 200 T HA 0.789 5.140 4.350 0.000 0.000 0.283 200 T C -0.302 174.373 174.700 -0.042 0.000 1.012 200 T CA -0.210 61.868 62.100 -0.037 0.000 0.997 200 T CB 1.869 70.706 68.868 -0.053 0.000 1.136 200 T HN 1.809 nan 8.240 nan 0.000 0.551 201 A N 0.554 123.351 122.820 -0.038 0.000 2.768 201 A HA 0.624 4.945 4.320 0.000 0.000 0.298 201 A C 0.253 177.817 177.584 -0.033 0.000 1.159 201 A CA -0.440 51.574 52.037 -0.039 0.000 0.783 201 A CB -0.419 18.554 19.000 -0.045 0.000 1.333 201 A HN 0.975 nan 8.150 nan 0.000 0.412 202 E N 0.156 120.338 120.200 -0.030 0.000 4.155 202 E HA -0.285 4.065 4.350 0.000 0.000 0.367 202 E C 1.085 177.671 176.600 -0.022 0.000 0.631 202 E CA 1.686 58.072 56.400 -0.024 0.000 1.351 202 E CB -1.265 28.421 29.700 -0.024 0.000 1.759 202 E HN 2.071 nan 8.360 nan 0.000 0.401 203 G N -0.430 108.355 108.800 -0.025 0.000 3.753 203 G HA2 -0.118 3.842 3.960 0.000 0.000 0.196 203 G HA3 -0.118 3.842 3.960 0.000 0.000 0.196 203 G C 0.175 175.063 174.900 -0.019 0.000 1.538 203 G CA 0.550 45.638 45.100 -0.020 0.000 1.040 203 G HN 0.640 nan 8.290 nan 0.000 0.427 204 E N 1.173 121.360 120.200 -0.022 0.000 2.529 204 E HA 0.456 4.807 4.350 0.000 0.000 0.259 204 E C 0.693 177.283 176.600 -0.017 0.000 0.966 204 E CA 0.796 57.184 56.400 -0.021 0.000 0.937 204 E CB 0.156 29.838 29.700 -0.029 0.000 0.923 204 E HN 1.898 nan 8.360 nan 0.000 0.468 205 S N 2.400 118.095 115.700 -0.009 0.000 2.546 205 S HA 0.092 4.562 4.470 0.000 0.000 0.290 205 S C 1.129 175.736 174.600 0.012 0.000 1.290 205 S CA -0.328 57.874 58.200 0.004 0.000 1.069 205 S CB 0.357 63.559 63.200 0.003 0.000 0.846 205 S HN 0.657 nan 8.310 nan 0.000 0.495 206 L N 5.060 126.307 121.223 0.040 0.000 1.994 206 L HA 0.040 4.380 4.340 0.000 0.000 0.208 206 L C 2.301 179.235 176.870 0.107 0.000 1.071 206 L CA 1.568 56.437 54.840 0.048 0.000 0.745 206 L CB -1.218 40.887 42.059 0.076 0.000 0.892 206 L HN 0.853 nan 8.230 nan 0.000 0.431 207 L N -0.373 120.970 121.223 0.200 0.000 2.051 207 L HA -0.304 4.036 4.340 0.000 0.000 0.214 207 L C 2.513 179.423 176.870 0.067 0.000 1.076 207 L CA 1.915 56.855 54.840 0.167 0.000 0.758 207 L CB -0.564 41.496 42.059 0.002 0.000 0.890 207 L HN 0.308 nan 8.230 nan 0.000 0.433 208 K N -1.552 118.862 120.400 0.024 0.000 2.031 208 K HA -0.114 4.206 4.320 0.000 0.000 0.205 208 K C 1.978 178.569 176.600 -0.015 0.000 1.049 208 K CA 0.781 57.068 56.287 -0.001 0.000 0.939 208 K CB -0.460 32.035 32.500 -0.009 0.000 0.717 208 K HN 0.188 nan 8.250 nan 0.000 0.438 209 L N 1.417 122.626 121.223 -0.024 0.000 2.127 209 L HA -0.124 4.216 4.340 0.000 0.000 0.211 209 L C 1.929 178.745 176.870 -0.090 0.000 1.089 209 L CA 1.783 56.588 54.840 -0.058 0.000 0.757 209 L CB -0.412 41.604 42.059 -0.071 0.000 0.899 209 L HN 0.251 nan 8.230 nan 0.000 0.434 210 I N -2.093 118.430 120.570 -0.077 0.000 3.366 210 I HA -0.059 4.111 4.170 0.000 0.000 0.267 210 I C 1.379 177.468 176.117 -0.047 0.000 1.149 210 I CA 0.768 61.987 61.300 -0.135 0.000 1.436 210 I CB -0.020 37.847 38.000 -0.221 0.000 1.379 210 I HN 0.229 nan 8.210 nan 0.000 0.460 211 N N 0.464 119.192 118.700 0.047 0.000 3.600 211 N HA -0.387 4.353 4.740 0.000 0.000 0.201 211 N C 0.506 176.069 175.510 0.089 0.000 0.245 211 N CA 1.405 54.488 53.050 0.056 0.000 2.387 211 N CB -1.569 36.923 38.487 0.008 0.000 1.323 211 N HN 0.316 nan 8.380 nan 0.000 0.383 212 D N 1.762 122.190 120.400 0.047 0.000 6.610 212 D HA -0.185 4.455 4.640 0.000 0.000 0.176 212 D C -0.153 176.251 176.300 0.175 0.000 1.245 212 D CA 0.882 54.933 54.000 0.085 0.000 0.811 212 D CB -0.649 40.181 40.800 0.050 0.000 1.423 212 D HN 0.361 nan 8.370 nan 0.000 0.787 213 D N 1.546 122.006 120.400 0.100 0.000 2.392 213 D HA -0.077 4.563 4.640 0.000 0.000 0.228 213 D C 1.767 178.099 176.300 0.053 0.000 1.003 213 D CA 0.310 54.348 54.000 0.063 0.000 0.917 213 D CB 0.607 41.390 40.800 -0.029 0.000 0.890 213 D HN 0.312 nan 8.370 nan 0.000 0.532 214 V N -0.386 119.589 119.914 0.101 0.000 2.535 214 V HA -0.132 3.989 4.120 0.000 0.000 0.246 214 V C 1.981 178.172 176.094 0.161 0.000 1.045 214 V CA 0.689 63.044 62.300 0.092 0.000 1.058 214 V CB -0.424 31.453 31.823 0.090 0.000 0.689 214 V HN 0.317 nan 8.190 nan 0.000 0.461 215 W N 1.938 123.260 121.300 0.036 0.000 2.402 215 W HA -0.147 4.513 4.660 0.001 0.000 0.286 215 W C 2.142 178.744 176.519 0.138 0.000 1.221 215 W CA 1.694 59.077 57.345 0.064 0.000 1.257 215 W CB -0.311 29.167 29.460 0.030 0.000 1.120 215 W HN 0.327 nan 8.180 nan 0.000 0.551 216 N N 0.382 119.164 118.700 0.136 0.000 2.058 216 N HA -0.195 4.546 4.740 0.000 0.000 0.191 216 N C 1.858 177.418 175.510 0.084 0.000 1.037 216 N CA 2.289 55.392 53.050 0.088 0.000 0.848 216 N CB -0.298 38.329 38.487 0.234 0.000 1.021 216 N HN 0.139 nan 8.380 nan 0.000 0.422 217 R N -0.751 119.771 120.500 0.037 0.000 2.093 217 R HA 0.050 4.390 4.340 0.000 0.000 0.224 217 R C 0.901 177.218 176.300 0.030 0.000 1.101 217 R CA 1.323 57.450 56.100 0.045 0.000 0.979 217 R CB 0.089 30.367 30.300 -0.038 0.000 0.877 217 R HN 0.315 nan 8.270 nan 0.000 0.441 218 D N -1.357 119.044 120.400 0.001 0.000 2.259 218 D HA -0.037 4.604 4.640 0.000 0.000 0.216 218 D C 1.685 177.962 176.300 -0.038 0.000 0.961 218 D CA 1.584 55.583 54.000 -0.000 0.000 0.878 218 D CB 0.101 40.918 40.800 0.028 0.000 1.009 218 D HN 0.242 nan 8.370 nan 0.000 0.490 219 T N -1.523 112.962 114.554 -0.115 0.000 3.286 219 T HA 0.041 4.391 4.350 0.000 0.000 0.237 219 T C 1.836 176.350 174.700 -0.310 0.000 0.969 219 T CA -0.197 61.796 62.100 -0.177 0.000 1.298 219 T CB -0.921 67.887 68.868 -0.100 0.000 1.053 219 T HN 0.022 nan 8.240 nan 0.000 0.402 220 F N 2.192 121.623 119.950 -0.864 0.000 2.091 220 F HA 0.039 4.566 4.527 0.000 0.000 0.299 220 F C 2.014 177.579 175.800 -0.392 0.000 1.103 220 F CA 1.222 58.694 58.000 -0.881 0.000 1.228 220 F CB -0.506 37.557 39.000 -1.561 0.000 0.984 220 F HN 0.093 nan 8.300 nan 0.000 0.477 221 I N 0.327 120.701 120.570 -0.327 0.000 2.286 221 I HA -0.148 4.022 4.170 0.000 0.000 0.245 221 I C -0.723 175.254 176.117 -0.233 0.000 1.104 221 I CA 0.937 62.060 61.300 -0.294 0.000 1.397 221 I CB -1.504 36.523 38.000 0.044 0.000 1.072 221 I HN 0.137 nan 8.210 nan 0.000 0.417 222 P HA -0.043 nan 4.420 nan 0.000 0.229 222 P C 1.454 178.664 177.300 -0.151 0.000 1.160 222 P CA 1.156 64.185 63.100 -0.118 0.000 0.777 222 P CB -0.008 31.650 31.700 -0.070 0.000 0.814 223 T N -0.992 113.437 114.554 -0.208 0.000 2.809 223 T HA -0.053 4.298 4.350 0.000 0.000 0.260 223 T C 1.847 176.425 174.700 -0.203 0.000 1.039 223 T CA 0.939 62.935 62.100 -0.174 0.000 1.141 223 T CB -0.878 67.902 68.868 -0.147 0.000 0.869 223 T HN -0.140 nan 8.240 nan 0.000 0.437 224 V N 1.684 121.398 119.914 -0.332 0.000 2.287 224 V HA -0.162 3.958 4.120 0.000 0.000 0.248 224 V C 2.878 178.843 176.094 -0.215 0.000 1.053 224 V CA 2.144 64.259 62.300 -0.308 0.000 1.027 224 V CB -1.359 30.179 31.823 -0.475 0.000 0.646 224 V HN 0.606 nan 8.190 nan 0.000 0.447 225 G N -0.316 108.361 108.800 -0.204 0.000 2.432 225 G HA2 -0.199 3.761 3.960 0.000 0.000 0.219 225 G HA3 -0.199 3.761 3.960 0.000 0.000 0.219 225 G C 1.483 176.308 174.900 -0.126 0.000 1.135 225 G CA 0.574 45.581 45.100 -0.155 0.000 0.767 225 G HN 0.444 nan 8.290 nan 0.000 0.550 226 K N -0.100 120.235 120.400 -0.109 0.000 2.358 226 K HA 0.191 4.511 4.320 0.000 0.000 0.197 226 K C 2.106 178.670 176.600 -0.061 0.000 1.025 226 K CA -0.225 56.017 56.287 -0.075 0.000 1.104 226 K CB 0.435 32.898 32.500 -0.062 0.000 0.855 226 K HN 0.163 nan 8.250 nan 0.000 0.531 227 R N 1.631 122.088 120.500 -0.072 0.000 2.117 227 R HA -0.099 4.241 4.340 0.000 0.000 0.243 227 R C 2.023 178.308 176.300 -0.025 0.000 1.143 227 R CA 2.022 58.093 56.100 -0.049 0.000 0.968 227 R CB -1.036 29.231 30.300 -0.055 0.000 0.863 227 R HN 0.256 nan 8.270 nan 0.000 0.444 228 G N -0.817 107.968 108.800 -0.024 0.000 2.422 228 G HA2 -0.182 3.778 3.960 0.000 0.000 0.218 228 G HA3 -0.182 3.778 3.960 0.000 0.000 0.218 228 G C 1.471 176.371 174.900 -0.001 0.000 1.140 228 G CA 0.645 45.744 45.100 -0.002 0.000 0.775 228 G HN 0.482 nan 8.290 nan 0.000 0.545 229 A N 0.773 123.586 122.820 -0.012 0.000 2.014 229 A HA 0.473 4.793 4.320 0.000 0.000 0.218 229 A C 2.667 180.248 177.584 -0.005 0.000 1.163 229 A CA 1.721 53.754 52.037 -0.007 0.000 0.652 229 A CB -0.382 18.611 19.000 -0.013 0.000 0.808 229 A HN 0.597 nan 8.150 nan 0.000 0.449 230 A N 0.030 122.845 122.820 -0.008 0.000 1.929 230 A HA 0.045 4.366 4.320 0.000 0.000 0.216 230 A C 2.037 179.623 177.584 0.003 0.000 1.176 230 A CA 1.227 53.261 52.037 -0.004 0.000 0.628 230 A CB -0.457 18.539 19.000 -0.007 0.000 0.816 230 A HN 0.464 nan 8.150 nan 0.000 0.444 231 I N -0.443 120.130 120.570 0.005 0.000 2.252 231 I HA -0.225 3.945 4.170 0.000 0.000 0.245 231 I C 2.264 178.389 176.117 0.012 0.000 1.102 231 I CA 1.146 62.453 61.300 0.011 0.000 1.385 231 I CB -0.316 37.693 38.000 0.015 0.000 1.064 231 I HN 0.283 nan 8.210 nan 0.000 0.414 232 I N 0.874 121.451 120.570 0.012 0.000 2.163 232 I HA -0.306 3.864 4.170 0.000 0.000 0.243 232 I C 2.454 178.576 176.117 0.009 0.000 1.085 232 I CA 1.602 62.910 61.300 0.012 0.000 1.347 232 I CB -0.375 37.632 38.000 0.012 0.000 1.044 232 I HN 0.229 nan 8.210 nan 0.000 0.408 233 E N 0.732 120.936 120.200 0.007 0.000 2.097 233 E HA -0.274 4.076 4.350 0.000 0.000 0.196 233 E C 2.235 178.840 176.600 0.007 0.000 1.000 233 E CA 1.582 57.985 56.400 0.006 0.000 0.804 233 E CB -0.255 29.447 29.700 0.004 0.000 0.740 233 E HN 0.570 nan 8.360 nan 0.000 0.454 234 A N 0.526 123.351 122.820 0.009 0.000 2.016 234 A HA -0.028 4.292 4.320 0.000 0.000 0.217 234 A C 1.913 179.503 177.584 0.010 0.000 1.162 234 A CA 0.869 52.912 52.037 0.010 0.000 0.662 234 A CB 0.072 19.078 19.000 0.011 0.000 0.812 234 A HN 0.047 nan 8.150 nan 0.000 0.450 235 R N -2.804 117.703 120.500 0.012 0.000 2.369 235 R HA 0.274 4.615 4.340 0.000 0.000 0.210 235 R C 1.221 177.528 176.300 0.011 0.000 0.881 235 R CA 0.590 56.697 56.100 0.012 0.000 1.031 235 R CB 0.456 30.765 30.300 0.016 0.000 1.184 235 R HN 0.621 nan 8.270 nan 0.000 0.581 236 G N 1.482 110.289 108.800 0.011 0.000 2.176 236 G HA2 -0.250 3.711 3.960 0.000 0.000 0.253 236 G HA3 -0.250 3.711 3.960 0.000 0.000 0.253 236 G C -0.026 174.881 174.900 0.011 0.000 0.979 236 G CA 0.110 45.216 45.100 0.010 0.000 0.641 236 G HN 0.129 nan 8.290 nan 0.000 0.530 237 L N 0.357 121.589 121.223 0.015 0.000 2.415 237 L HA 0.654 4.994 4.340 0.000 0.000 0.256 237 L C 0.884 177.768 176.870 0.023 0.000 1.010 237 L CA -0.507 54.343 54.840 0.018 0.000 0.826 237 L CB 2.101 44.171 42.059 0.018 0.000 1.405 237 L HN 0.363 nan 8.230 nan 0.000 0.410 238 S N -0.294 115.422 115.700 0.027 0.000 2.624 238 S HA 0.174 4.644 4.470 0.000 0.000 0.263 238 S C 0.394 175.016 174.600 0.037 0.000 1.287 238 S CA -0.245 57.974 58.200 0.032 0.000 0.990 238 S CB 1.356 64.578 63.200 0.036 0.000 0.950 238 S HN 0.642 nan 8.310 nan 0.000 0.561 239 S N 0.902 116.626 115.700 0.040 0.000 4.139 239 S HA 0.464 4.934 4.470 0.000 0.000 0.215 239 S C 0.979 175.608 174.600 0.048 0.000 1.390 239 S CA -0.391 57.835 58.200 0.042 0.000 0.885 239 S CB -0.408 62.816 63.200 0.040 0.000 1.560 239 S HN 1.016 nan 8.310 nan 0.000 0.449 240 A N 3.251 126.103 122.820 0.054 0.000 1.897 240 A HA 0.340 4.661 4.320 0.000 0.000 0.215 240 A C 2.354 179.977 177.584 0.064 0.000 1.181 240 A CA 1.066 53.141 52.037 0.063 0.000 0.620 240 A CB -1.181 17.867 19.000 0.080 0.000 0.821 240 A HN 1.091 nan 8.150 nan 0.000 0.443 241 A N 0.282 123.139 122.820 0.061 0.000 1.968 241 A HA -0.003 4.317 4.320 0.000 0.000 0.217 241 A C 2.429 180.041 177.584 0.047 0.000 1.169 241 A CA 1.949 54.019 52.037 0.055 0.000 0.638 241 A CB -0.771 18.259 19.000 0.050 0.000 0.812 241 A HN 0.731 nan 8.150 nan 0.000 0.446 242 S N 0.642 116.369 115.700 0.045 0.000 2.368 242 S HA 0.023 4.494 4.470 0.000 0.000 0.224 242 S C 2.162 176.789 174.600 0.044 0.000 1.029 242 S CA 1.110 59.337 58.200 0.044 0.000 0.988 242 S CB -0.774 62.452 63.200 0.043 0.000 0.838 242 S HN 0.812 nan 8.310 nan 0.000 0.462 243 A N 2.292 125.139 122.820 0.044 0.000 1.908 243 A HA 0.192 4.512 4.320 0.000 0.000 0.218 243 A C 2.496 180.097 177.584 0.028 0.000 1.181 243 A CA 1.862 53.919 52.037 0.033 0.000 0.627 243 A CB -1.413 17.603 19.000 0.027 0.000 0.818 243 A HN 0.759 nan 8.150 nan 0.000 0.445 244 A N 0.113 122.956 122.820 0.038 0.000 1.930 244 A HA -0.194 4.126 4.320 0.000 0.000 0.217 244 A C 1.936 179.540 177.584 0.033 0.000 1.175 244 A CA 2.009 54.068 52.037 0.036 0.000 0.627 244 A CB -0.773 18.256 19.000 0.048 0.000 0.815 244 A HN 0.679 nan 8.150 nan 0.000 0.443 245 N N 0.268 118.990 118.700 0.037 0.000 2.084 245 N HA -0.106 4.634 4.740 0.000 0.000 0.190 245 N C 1.780 177.315 175.510 0.041 0.000 1.030 245 N CA 2.080 55.152 53.050 0.037 0.000 0.849 245 N CB -0.362 38.148 38.487 0.039 0.000 1.012 245 N HN 0.336 nan 8.380 nan 0.000 0.423 246 A N 0.385 123.230 122.820 0.042 0.000 1.908 246 A HA -0.063 4.257 4.320 0.000 0.000 0.218 246 A C 2.381 179.996 177.584 0.052 0.000 1.181 246 A CA 2.085 54.150 52.037 0.047 0.000 0.627 246 A CB -1.445 17.582 19.000 0.044 0.000 0.818 246 A HN 0.506 nan 8.150 nan 0.000 0.445 247 A N -0.385 122.453 122.820 0.030 0.000 1.940 247 A HA -0.107 4.213 4.320 0.000 0.000 0.219 247 A C 2.136 179.765 177.584 0.075 0.000 1.176 247 A CA 1.617 53.671 52.037 0.029 0.000 0.631 247 A CB -0.571 18.429 19.000 -0.001 0.000 0.814 247 A HN 0.512 nan 8.150 nan 0.000 0.446 248 I N -0.383 120.220 120.570 0.056 0.000 2.315 248 I HA -0.202 3.968 4.170 0.000 0.000 0.248 248 I C 1.874 178.033 176.117 0.069 0.000 1.117 248 I CA 1.224 62.556 61.300 0.053 0.000 1.404 248 I CB -0.308 37.709 38.000 0.028 0.000 1.071 248 I HN 0.249 nan 8.210 nan 0.000 0.419 249 D N -0.166 120.273 120.400 0.067 0.000 2.092 249 D HA -0.263 4.377 4.640 0.000 0.000 0.193 249 D C 1.916 178.262 176.300 0.077 0.000 0.994 249 D CA 1.617 55.650 54.000 0.054 0.000 0.828 249 D CB -0.482 40.339 40.800 0.035 0.000 0.963 249 D HN 0.428 nan 8.370 nan 0.000 0.450 250 H N 0.329 119.402 119.070 0.003 0.000 2.265 250 H HA -0.133 4.423 4.556 0.000 0.000 0.293 250 H C 1.997 177.401 175.328 0.126 0.000 1.089 250 H CA 2.399 58.452 56.048 0.008 0.000 1.244 250 H CB -0.162 29.596 29.762 -0.007 0.000 1.355 250 H HN -0.055 nan 8.280 nan 0.000 0.485 251 V N 0.785 120.908 119.914 0.348 0.000 2.453 251 V HA -0.172 3.949 4.120 0.000 0.000 0.247 251 V C 2.649 178.846 176.094 0.171 0.000 1.048 251 V CA 1.956 64.449 62.300 0.323 0.000 1.049 251 V CB -0.601 31.356 31.823 0.223 0.000 0.672 251 V HN 0.424 nan 8.190 nan 0.000 0.457 252 R N 0.267 120.831 120.500 0.106 0.000 2.070 252 R HA -0.192 4.149 4.340 0.000 0.000 0.233 252 R C 2.073 178.415 176.300 0.069 0.000 1.137 252 R CA 2.199 58.335 56.100 0.060 0.000 0.945 252 R CB -0.465 29.857 30.300 0.035 0.000 0.845 252 R HN 0.465 nan 8.270 nan 0.000 0.430 253 D N 0.036 120.473 120.400 0.063 0.000 2.127 253 D HA -0.251 4.389 4.640 0.000 0.000 0.190 253 D C 1.460 177.839 176.300 0.132 0.000 1.000 253 D CA 1.248 55.279 54.000 0.052 0.000 0.839 253 D CB -0.720 40.069 40.800 -0.018 0.000 0.955 253 D HN 0.349 nan 8.370 nan 0.000 0.446 254 W N 1.545 122.790 121.300 -0.091 0.000 2.302 254 W HA -0.230 4.430 4.660 0.000 0.000 0.320 254 W C 2.205 178.717 176.519 -0.012 0.000 1.241 254 W CA 1.146 58.459 57.345 -0.054 0.000 1.264 254 W CB -0.862 28.558 29.460 -0.065 0.000 1.154 254 W HN -0.139 nan 8.180 nan 0.000 0.483 255 V N 0.350 120.337 119.914 0.122 0.000 2.346 255 V HA -0.233 3.887 4.120 0.000 0.000 0.244 255 V C 2.340 178.440 176.094 0.010 0.000 1.037 255 V CA 1.824 64.101 62.300 -0.039 0.000 1.029 255 V CB -0.734 31.035 31.823 -0.090 0.000 0.663 255 V HN 0.091 nan 8.190 nan 0.000 0.454 256 L N -0.442 120.802 121.223 0.035 0.000 2.416 256 L HA 0.412 4.753 4.340 0.000 0.000 0.216 256 L C 1.011 177.906 176.870 0.040 0.000 1.098 256 L CA 0.773 55.628 54.840 0.026 0.000 0.840 256 L CB -0.150 41.921 42.059 0.020 0.000 0.981 256 L HN 0.559 nan 8.230 nan 0.000 0.462 257 G N 0.056 108.895 108.800 0.064 0.000 2.907 257 G HA2 -0.203 3.757 3.960 0.000 0.000 0.686 257 G HA3 -0.203 3.757 3.960 0.000 0.000 0.686 257 G C 0.355 175.285 174.900 0.051 0.000 1.115 257 G CA -0.166 44.972 45.100 0.064 0.000 0.760 257 G HN 0.146 nan 8.290 nan 0.000 0.620 258 T N -0.686 113.899 114.554 0.051 0.000 3.107 258 T HA 0.210 4.560 4.350 0.000 0.000 0.249 258 T C 1.165 175.897 174.700 0.054 0.000 1.096 258 T CA 0.835 62.963 62.100 0.046 0.000 1.012 258 T CB -0.004 68.890 68.868 0.043 0.000 0.977 258 T HN 1.819 nan 8.240 nan 0.000 0.527 259 N N 0.969 119.700 118.700 0.053 0.000 2.754 259 N HA -0.209 4.531 4.740 0.000 0.000 0.248 259 N C 1.101 176.649 175.510 0.063 0.000 1.093 259 N CA 1.261 54.341 53.050 0.050 0.000 0.699 259 N CB -1.545 36.966 38.487 0.040 0.000 1.016 259 N HN 1.019 nan 8.380 nan 0.000 0.552 260 G N -1.215 107.636 108.800 0.084 0.000 2.253 260 G HA2 -0.347 3.613 3.960 0.000 0.000 0.251 260 G HA3 -0.347 3.613 3.960 0.000 0.000 0.251 260 G C 0.128 175.128 174.900 0.168 0.000 0.998 260 G CA 0.790 45.960 45.100 0.116 0.000 0.621 260 G HN 0.536 nan 8.290 nan 0.000 0.524 261 K N 0.036 120.514 120.400 0.130 0.000 2.258 261 K HA 0.271 4.591 4.320 0.000 0.000 0.264 261 K C -0.241 176.531 176.600 0.288 0.000 1.007 261 K CA -0.454 55.923 56.287 0.151 0.000 0.941 261 K CB 0.166 32.715 32.500 0.082 0.000 0.966 261 K HN 0.129 nan 8.250 nan 0.000 0.480 262 W N 3.295 124.593 121.300 -0.003 0.000 2.316 262 W HA 0.261 4.921 4.660 0.001 0.000 0.311 262 W C -0.007 176.484 176.519 -0.045 0.000 1.217 262 W CA -0.752 56.575 57.345 -0.029 0.000 1.199 262 W CB 0.301 29.750 29.460 -0.018 0.000 1.202 262 W HN 0.174 nan 8.180 nan 0.000 0.528 263 V N -0.142 119.808 119.914 0.060 0.000 2.962 263 V HA 0.731 4.852 4.120 0.000 0.000 0.313 263 V C -0.160 175.795 176.094 -0.230 0.000 1.099 263 V CA -1.102 61.090 62.300 -0.180 0.000 0.971 263 V CB 1.446 33.108 31.823 -0.268 0.000 1.028 263 V HN 0.351 nan 8.190 nan 0.000 0.430 264 T N 4.326 118.700 114.554 -0.300 0.000 2.889 264 T HA 0.698 5.048 4.350 0.000 0.000 0.291 264 T C -0.336 174.202 174.700 -0.270 0.000 0.995 264 T CA -0.104 61.861 62.100 -0.225 0.000 1.092 264 T CB 0.841 69.663 68.868 -0.076 0.000 0.954 264 T HN 0.757 nan 8.240 nan 0.000 0.506 265 M N 1.728 121.150 119.600 -0.297 0.000 2.322 265 M HA 0.405 4.886 4.480 0.000 0.000 0.286 265 M C 0.105 176.256 176.300 -0.248 0.000 1.111 265 M CA -0.735 54.375 55.300 -0.317 0.000 0.941 265 M CB 2.176 34.395 32.600 -0.636 0.000 1.671 265 M HN 0.792 nan 8.290 nan 0.000 0.470 266 G N 5.133 113.850 108.800 -0.139 0.000 2.439 266 G HA2 0.528 4.488 3.960 0.000 0.000 0.298 266 G HA3 0.528 4.488 3.960 0.000 0.000 0.298 266 G C -0.497 174.324 174.900 -0.132 0.000 1.044 266 G CA -0.288 44.749 45.100 -0.105 0.000 1.168 266 G HN 0.714 nan 8.290 nan 0.000 0.433 267 I N 0.375 120.870 120.570 -0.125 0.000 2.846 267 I HA 0.670 4.841 4.170 0.000 0.000 0.307 267 I C -2.485 173.667 176.117 0.059 0.000 1.053 267 I CA -3.589 57.650 61.300 -0.102 0.000 1.050 267 I CB 2.684 40.520 38.000 -0.272 0.000 1.239 267 I HN 0.120 nan 8.210 nan 0.000 0.439 268 P HA -0.003 nan 4.420 nan 0.000 0.267 268 P C -0.097 177.285 177.300 0.136 0.000 1.209 268 P CA 0.193 63.382 63.100 0.149 0.000 0.763 268 P CB 0.861 32.656 31.700 0.160 0.000 0.816 269 S N 2.460 118.234 115.700 0.124 0.000 2.546 269 S HA -0.016 4.455 4.470 0.000 0.000 0.290 269 S C 1.123 175.772 174.600 0.081 0.000 1.290 269 S CA -0.283 57.974 58.200 0.096 0.000 1.069 269 S CB -0.240 62.988 63.200 0.047 0.000 0.846 269 S HN 0.532 nan 8.310 nan 0.000 0.495 270 D N 3.130 123.579 120.400 0.081 0.000 2.328 270 D HA 0.178 4.818 4.640 0.000 0.000 0.221 270 D C 1.224 177.543 176.300 0.032 0.000 1.072 270 D CA 0.669 54.705 54.000 0.060 0.000 0.850 270 D CB -0.420 40.418 40.800 0.063 0.000 0.922 270 D HN 0.876 nan 8.370 nan 0.000 0.516 271 G N -0.431 108.383 108.800 0.022 0.000 2.218 271 G HA2 -0.234 3.727 3.960 0.000 0.000 0.216 271 G HA3 -0.234 3.727 3.960 0.000 0.000 0.216 271 G C 0.415 175.300 174.900 -0.024 0.000 0.994 271 G CA 0.114 45.210 45.100 -0.007 0.000 0.637 271 G HN 0.426 nan 8.290 nan 0.000 0.505 272 S N -0.338 115.364 115.700 0.002 0.000 2.608 272 S HA 0.488 4.958 4.470 0.000 0.000 0.261 272 S C 0.713 175.335 174.600 0.036 0.000 1.314 272 S CA 0.400 58.577 58.200 -0.039 0.000 0.992 272 S CB 0.184 63.369 63.200 -0.025 0.000 0.935 272 S HN 0.945 nan 8.310 nan 0.000 0.564 273 Y N -0.138 120.117 120.300 -0.075 0.000 3.875 273 Y HA -0.237 4.313 4.550 0.000 0.000 0.216 273 Y C 1.368 177.156 175.900 -0.187 0.000 1.148 273 Y CA 0.927 58.946 58.100 -0.136 0.000 1.629 273 Y CB -2.206 36.156 38.460 -0.163 0.000 1.506 273 Y HN 1.224 nan 8.280 nan 0.000 0.629 274 G N -0.308 108.453 108.800 -0.064 0.000 2.225 274 G HA2 -0.256 3.704 3.960 0.000 0.000 0.264 274 G HA3 -0.256 3.704 3.960 0.000 0.000 0.264 274 G C -0.259 174.561 174.900 -0.135 0.000 1.060 274 G CA 0.016 45.060 45.100 -0.093 0.000 0.833 274 G HN 0.374 nan 8.290 nan 0.000 0.498 275 I N 0.593 121.076 120.570 -0.146 0.000 2.339 275 I HA 0.321 4.491 4.170 0.000 0.000 0.290 275 I C -1.773 174.282 176.117 -0.104 0.000 0.994 275 I CA -2.969 58.206 61.300 -0.208 0.000 1.191 275 I CB 1.053 38.822 38.000 -0.384 0.000 1.343 275 I HN -0.144 nan 8.210 nan 0.000 0.458 276 P HA 0.036 nan 4.420 nan 0.000 0.269 276 P C -0.087 177.204 177.300 -0.014 0.000 1.211 276 P CA -0.073 63.002 63.100 -0.041 0.000 0.781 276 P CB 0.638 32.315 31.700 -0.038 0.000 0.877 277 E N 1.146 121.350 120.200 0.006 0.000 2.373 277 E HA -0.004 4.346 4.350 0.000 0.000 0.267 277 E C -0.055 176.584 176.600 0.066 0.000 1.032 277 E CA 0.158 56.577 56.400 0.032 0.000 0.889 277 E CB 0.091 29.810 29.700 0.031 0.000 0.984 277 E HN 0.423 nan 8.360 nan 0.000 0.425 278 D N 0.115 120.569 120.400 0.090 0.000 2.748 278 D HA -0.185 4.455 4.640 0.000 0.000 0.189 278 D C -0.155 176.260 176.300 0.191 0.000 0.982 278 D CA 0.748 54.835 54.000 0.144 0.000 1.017 278 D CB -0.670 40.232 40.800 0.170 0.000 1.076 278 D HN 0.353 nan 8.370 nan 0.000 0.446 279 I N 1.417 122.049 120.570 0.102 0.000 2.588 279 I HA 0.073 4.243 4.170 0.000 0.000 0.283 279 I C 1.074 177.265 176.117 0.124 0.000 1.119 279 I CA -0.082 61.244 61.300 0.043 0.000 1.419 279 I CB 0.482 38.474 38.000 -0.013 0.000 1.394 279 I HN -0.051 nan 8.210 nan 0.000 0.562 280 I N 7.834 128.476 120.570 0.119 0.000 2.322 280 I HA 0.092 4.262 4.170 0.000 0.000 0.292 280 I C -0.712 175.489 176.117 0.140 0.000 1.060 280 I CA 0.062 61.443 61.300 0.136 0.000 1.309 280 I CB 0.195 38.274 38.000 0.132 0.000 1.415 280 I HN 0.377 nan 8.210 nan 0.000 0.492 281 Y N 5.409 125.719 120.300 0.017 0.000 2.396 281 Y HA 0.568 5.118 4.550 0.000 0.000 0.332 281 Y C 0.381 176.291 175.900 0.016 0.000 1.034 281 Y CA -0.980 57.140 58.100 0.032 0.000 1.057 281 Y CB 1.766 40.262 38.460 0.061 0.000 1.220 281 Y HN 0.530 nan 8.280 nan 0.000 0.440 282 G N 3.798 112.496 108.800 -0.170 0.000 2.313 282 G HA2 0.453 4.413 3.960 0.000 0.000 0.250 282 G HA3 0.453 4.413 3.960 0.000 0.000 0.250 282 G C -1.318 173.569 174.900 -0.022 0.000 1.281 282 G CA -0.016 45.013 45.100 -0.119 0.000 0.917 282 G HN 0.561 nan 8.290 nan 0.000 0.501 283 V N 5.172 124.999 119.914 -0.146 0.000 2.971 283 V HA 0.476 4.596 4.120 0.000 0.000 0.309 283 V C -2.148 173.652 176.094 -0.490 0.000 1.130 283 V CA -1.446 60.663 62.300 -0.318 0.000 0.964 283 V CB 3.168 34.956 31.823 -0.059 0.000 1.029 283 V HN 0.713 nan 8.190 nan 0.000 0.427 284 P HA 0.249 nan 4.420 nan 0.000 0.271 284 P C -0.833 176.184 177.300 -0.473 0.000 1.220 284 P CA 0.357 63.115 63.100 -0.570 0.000 0.768 284 P CB 1.337 32.581 31.700 -0.761 0.000 0.848 285 V N 2.240 121.937 119.914 -0.361 0.000 3.160 285 V HA 0.655 4.775 4.120 0.000 0.000 0.310 285 V C -0.754 175.225 176.094 -0.191 0.000 1.181 285 V CA -1.236 60.901 62.300 -0.272 0.000 1.047 285 V CB 2.193 33.888 31.823 -0.213 0.000 1.068 285 V HN 0.447 nan 8.190 nan 0.000 0.441 286 I N 0.742 121.248 120.570 -0.107 0.000 2.750 286 I HA 0.769 4.939 4.170 0.000 0.000 0.308 286 I C -0.767 175.363 176.117 0.022 0.000 1.016 286 I CA -0.328 60.964 61.300 -0.013 0.000 1.098 286 I CB 1.773 39.785 38.000 0.020 0.000 1.279 286 I HN 0.916 nan 8.210 nan 0.000 0.454 287 C N 4.574 123.900 119.300 0.045 0.000 2.455 287 C HA 0.680 5.141 4.460 0.000 0.000 0.320 287 C C -0.457 174.580 174.990 0.078 0.000 1.226 287 C CA -0.380 58.687 59.018 0.080 0.000 1.569 287 C CB 0.897 28.692 27.740 0.091 0.000 2.200 287 C HN 0.764 nan 8.230 nan 0.000 0.491 288 E N 1.363 121.614 120.200 0.084 0.000 2.372 288 E HA 0.238 4.588 4.350 0.000 0.000 0.279 288 E C -1.143 175.490 176.600 0.056 0.000 0.946 288 E CA -0.588 55.848 56.400 0.060 0.000 0.769 288 E CB 1.003 30.729 29.700 0.043 0.000 1.230 288 E HN 0.746 nan 8.360 nan 0.000 0.442 289 N N 1.484 120.207 118.700 0.038 0.000 2.256 289 N HA 0.098 4.838 4.740 0.000 0.000 0.277 289 N C 0.722 176.245 175.510 0.021 0.000 1.362 289 N CA 2.007 55.074 53.050 0.028 0.000 0.861 289 N CB 0.384 38.878 38.487 0.011 0.000 1.136 289 N HN 0.792 nan 8.380 nan 0.000 0.492 290 G N 1.382 110.197 108.800 0.026 0.000 2.397 290 G HA2 -0.248 3.712 3.960 0.000 0.000 0.211 290 G HA3 -0.248 3.712 3.960 0.000 0.000 0.211 290 G C -0.092 174.864 174.900 0.094 0.000 1.077 290 G CA -0.230 44.867 45.100 -0.006 0.000 0.649 290 G HN 0.554 nan 8.290 nan 0.000 0.511 291 E N -0.615 119.669 120.200 0.141 0.000 2.392 291 E HA 0.646 4.996 4.350 0.000 0.000 0.269 291 E C -0.752 175.947 176.600 0.165 0.000 0.924 291 E CA -0.996 55.497 56.400 0.156 0.000 0.784 291 E CB 1.390 31.070 29.700 -0.034 0.000 1.292 291 E HN 0.547 nan 8.360 nan 0.000 0.447 292 Y N -0.532 119.821 120.300 0.089 0.000 2.320 292 Y HA 0.615 5.165 4.550 0.000 0.000 0.334 292 Y C -0.340 175.535 175.900 -0.042 0.000 1.055 292 Y CA -0.976 57.091 58.100 -0.055 0.000 1.143 292 Y CB 0.879 39.198 38.460 -0.235 0.000 1.193 292 Y HN -0.060 nan 8.280 nan 0.000 0.477 293 K N 4.981 125.432 120.400 0.085 0.000 2.307 293 K HA 0.353 4.673 4.320 0.000 0.000 0.263 293 K C -0.292 176.324 176.600 0.027 0.000 0.973 293 K CA -0.743 55.564 56.287 0.032 0.000 0.846 293 K CB 1.578 34.081 32.500 0.005 0.000 1.100 293 K HN 0.906 nan 8.250 nan 0.000 0.438 294 R N 0.624 121.151 120.500 0.044 0.000 2.817 294 R HA 0.042 4.382 4.340 0.000 0.000 0.264 294 R C -0.030 176.221 176.300 -0.082 0.000 1.009 294 R CA 0.030 56.130 56.100 0.000 0.000 1.133 294 R CB 0.424 30.764 30.300 0.066 0.000 1.013 294 R HN 0.188 nan 8.270 nan 0.000 0.453 295 V N 4.163 123.970 119.914 -0.180 0.000 2.304 295 V HA 0.079 4.199 4.120 0.000 0.000 0.269 295 V C 0.123 176.202 176.094 -0.025 0.000 1.036 295 V CA -0.219 61.918 62.300 -0.272 0.000 0.840 295 V CB 0.607 31.973 31.823 -0.760 0.000 1.036 295 V HN 0.737 nan 8.190 nan 0.000 0.466 296 E N 3.235 123.451 120.200 0.027 0.000 2.250 296 E HA 0.648 4.998 4.350 0.000 0.000 0.265 296 E C 0.636 177.272 176.600 0.061 0.000 1.033 296 E CA -0.547 55.898 56.400 0.073 0.000 0.888 296 E CB 1.233 30.930 29.700 -0.004 0.000 1.151 296 E HN 0.757 nan 8.360 nan 0.000 0.412 297 G N 1.556 110.346 108.800 -0.015 0.000 2.381 297 G HA2 -0.231 3.729 3.960 0.000 0.000 0.281 297 G HA3 -0.231 3.729 3.960 0.000 0.000 0.281 297 G C -0.527 174.461 174.900 0.146 0.000 0.984 297 G CA -0.060 45.052 45.100 0.020 0.000 1.339 297 G HN 0.333 nan 8.290 nan 0.000 0.485 298 L N 0.318 121.718 121.223 0.295 0.000 2.341 298 L HA 0.461 4.801 4.340 0.000 0.000 0.278 298 L C 0.771 177.871 176.870 0.383 0.000 1.005 298 L CA -0.929 54.114 54.840 0.339 0.000 0.818 298 L CB 1.917 44.183 42.059 0.345 0.000 1.259 298 L HN 0.553 nan 8.230 nan 0.000 0.418 299 E N 3.309 123.748 120.200 0.398 0.000 2.415 299 E HA 0.106 4.456 4.350 0.000 0.000 0.263 299 E C -0.942 175.841 176.600 0.304 0.000 0.995 299 E CA -0.403 56.176 56.400 0.299 0.000 0.915 299 E CB 0.727 30.578 29.700 0.251 0.000 0.951 299 E HN 0.247 nan 8.360 nan 0.000 0.449 300 I N 5.961 126.631 120.570 0.167 0.000 2.371 300 I HA 0.077 4.248 4.170 0.000 0.000 0.282 300 I C 0.319 176.457 176.117 0.035 0.000 1.031 300 I CA -0.820 60.527 61.300 0.078 0.000 1.180 300 I CB 0.079 38.079 38.000 -0.001 0.000 1.336 300 I HN 0.637 nan 8.210 nan 0.000 0.467 301 D N 5.677 126.102 120.400 0.042 0.000 2.380 301 D HA 0.154 4.794 4.640 0.000 0.000 0.254 301 D C 0.865 177.161 176.300 -0.006 0.000 1.288 301 D CA -0.267 53.749 54.000 0.025 0.000 1.008 301 D CB 1.209 42.033 40.800 0.040 0.000 1.099 301 D HN 0.406 nan 8.370 nan 0.000 0.537 302 A N -0.796 122.033 122.820 0.015 0.000 2.095 302 A HA 0.065 4.385 4.320 0.000 0.000 0.212 302 A C 1.936 179.519 177.584 -0.002 0.000 1.162 302 A CA 0.120 52.153 52.037 -0.007 0.000 0.753 302 A CB -0.836 18.168 19.000 0.008 0.000 0.840 302 A HN 0.556 nan 8.150 nan 0.000 0.468 303 F N 1.435 121.333 119.950 -0.087 0.000 2.206 303 F HA -0.138 4.390 4.527 0.001 0.000 0.298 303 F C 2.585 178.255 175.800 -0.218 0.000 1.090 303 F CA 1.861 59.797 58.000 -0.106 0.000 1.323 303 F CB 0.098 39.065 39.000 -0.056 0.000 1.028 303 F HN 0.308 nan 8.300 nan 0.000 0.492 304 S N 0.438 115.947 115.700 -0.318 0.000 2.395 304 S HA -0.167 4.304 4.470 0.000 0.000 0.225 304 S C 2.132 176.361 174.600 -0.619 0.000 1.027 304 S CA 0.760 58.568 58.200 -0.653 0.000 0.965 304 S CB -0.500 62.569 63.200 -0.218 0.000 0.812 304 S HN 0.453 nan 8.310 nan 0.000 0.482 305 R N 2.439 122.724 120.500 -0.358 0.000 2.120 305 R HA -0.088 4.253 4.340 0.000 0.000 0.234 305 R C 2.107 178.223 176.300 -0.306 0.000 1.123 305 R CA 2.168 58.090 56.100 -0.296 0.000 0.975 305 R CB -0.927 29.268 30.300 -0.176 0.000 0.866 305 R HN 0.785 nan 8.270 nan 0.000 0.446 306 E N -0.274 119.725 120.200 -0.336 0.000 2.208 306 E HA -0.151 4.199 4.350 0.000 0.000 0.193 306 E C 1.496 177.873 176.600 -0.372 0.000 0.988 306 E CA 0.830 57.052 56.400 -0.296 0.000 0.828 306 E CB 0.009 29.563 29.700 -0.243 0.000 0.763 306 E HN 0.115 nan 8.360 nan 0.000 0.478 307 K N 0.522 120.562 120.400 -0.600 0.000 2.103 307 K HA 0.062 4.382 4.320 0.000 0.000 0.204 307 K C 1.900 178.301 176.600 -0.331 0.000 1.052 307 K CA 1.517 57.455 56.287 -0.581 0.000 0.945 307 K CB -0.113 31.758 32.500 -1.048 0.000 0.722 307 K HN 0.233 nan 8.250 nan 0.000 0.443 308 M N 0.509 119.901 119.600 -0.347 0.000 2.374 308 M HA -0.121 4.359 4.480 0.000 0.000 0.264 308 M C 0.729 177.013 176.300 -0.027 0.000 1.067 308 M CA 1.184 56.418 55.300 -0.110 0.000 1.103 308 M CB -0.009 32.463 32.600 -0.214 0.000 1.402 308 M HN -0.002 nan 8.290 nan 0.000 0.444 309 D N -0.131 120.203 120.400 -0.109 0.000 2.183 309 D HA -0.006 4.635 4.640 0.000 0.000 0.205 309 D C 2.128 178.404 176.300 -0.041 0.000 0.962 309 D CA 1.274 55.232 54.000 -0.070 0.000 0.849 309 D CB -0.472 40.271 40.800 -0.095 0.000 0.978 309 D HN 0.385 nan 8.370 nan 0.000 0.488 310 G N -0.295 108.464 108.800 -0.068 0.000 2.443 310 G HA2 -0.200 3.760 3.960 0.000 0.000 0.219 310 G HA3 -0.200 3.760 3.960 0.000 0.000 0.219 310 G C 1.650 176.538 174.900 -0.020 0.000 1.131 310 G CA 1.271 46.340 45.100 -0.051 0.000 0.775 310 G HN 0.274 nan 8.290 nan 0.000 0.547 311 T N 0.185 114.741 114.554 0.002 0.000 2.814 311 T HA -0.017 4.334 4.350 0.000 0.000 0.254 311 T C 2.324 177.067 174.700 0.073 0.000 1.037 311 T CA 0.952 63.064 62.100 0.019 0.000 1.143 311 T CB -0.303 68.568 68.868 0.005 0.000 0.866 311 T HN 0.074 nan 8.240 nan 0.000 0.431 312 L N 1.843 123.183 121.223 0.194 0.000 2.054 312 L HA -0.151 4.190 4.340 0.000 0.000 0.220 312 L C 2.562 179.468 176.870 0.060 0.000 1.081 312 L CA 2.540 57.495 54.840 0.191 0.000 0.780 312 L CB -1.057 41.075 42.059 0.123 0.000 0.893 312 L HN 0.313 nan 8.230 nan 0.000 0.438 313 A N -1.233 121.601 122.820 0.022 0.000 1.940 313 A HA -0.283 4.037 4.320 0.000 0.000 0.219 313 A C 2.301 179.881 177.584 -0.007 0.000 1.176 313 A CA 1.837 53.872 52.037 -0.003 0.000 0.631 313 A CB -0.727 18.264 19.000 -0.014 0.000 0.814 313 A HN 0.662 nan 8.150 nan 0.000 0.446 314 E N -0.154 120.044 120.200 -0.004 0.000 2.031 314 E HA -0.184 4.166 4.350 0.000 0.000 0.193 314 E C 1.954 178.543 176.600 -0.018 0.000 0.994 314 E CA 1.232 57.624 56.400 -0.012 0.000 0.800 314 E CB -0.247 29.443 29.700 -0.016 0.000 0.752 314 E HN 0.621 nan 8.360 nan 0.000 0.447 315 L N 0.607 121.824 121.223 -0.009 0.000 1.990 315 L HA -0.276 4.064 4.340 0.000 0.000 0.213 315 L C 2.655 179.488 176.870 -0.062 0.000 1.072 315 L CA 1.292 56.114 54.840 -0.031 0.000 0.755 315 L CB -0.512 41.555 42.059 0.013 0.000 0.889 315 L HN 0.288 nan 8.230 nan 0.000 0.432 316 L N -0.686 120.511 121.223 -0.044 0.000 2.131 316 L HA -0.206 4.134 4.340 0.000 0.000 0.210 316 L C 2.424 179.267 176.870 -0.045 0.000 1.092 316 L CA 1.264 56.070 54.840 -0.057 0.000 0.759 316 L CB -0.497 41.539 42.059 -0.038 0.000 0.903 316 L HN 0.365 nan 8.230 nan 0.000 0.435 317 E N -0.345 119.837 120.200 -0.029 0.000 2.230 317 E HA -0.139 4.211 4.350 0.000 0.000 0.192 317 E C 1.913 178.505 176.600 -0.013 0.000 0.987 317 E CA 0.423 56.813 56.400 -0.017 0.000 0.841 317 E CB 0.104 29.797 29.700 -0.010 0.000 0.783 317 E HN 0.500 nan 8.360 nan 0.000 0.481 318 E N 1.168 121.352 120.200 -0.027 0.000 2.028 318 E HA -0.187 4.163 4.350 0.000 0.000 0.191 318 E C 2.196 178.780 176.600 -0.028 0.000 0.988 318 E CA 0.808 57.194 56.400 -0.023 0.000 0.799 318 E CB -0.047 29.632 29.700 -0.035 0.000 0.755 318 E HN 0.081 nan 8.360 nan 0.000 0.447 319 R N 1.119 121.567 120.500 -0.086 0.000 2.083 319 R HA -0.189 4.151 4.340 0.000 0.000 0.237 319 R C 1.240 177.539 176.300 -0.001 0.000 1.137 319 R CA 2.158 58.192 56.100 -0.110 0.000 0.951 319 R CB -0.124 29.985 30.300 -0.318 0.000 0.851 319 R HN 0.068 nan 8.270 nan 0.000 0.434 320 D N -0.610 119.788 120.400 -0.002 0.000 2.312 320 D HA -0.027 4.613 4.640 0.000 0.000 0.211 320 D C 1.582 177.929 176.300 0.078 0.000 0.964 320 D CA 1.236 55.259 54.000 0.038 0.000 0.877 320 D CB -0.152 40.657 40.800 0.016 0.000 0.924 320 D HN 0.560 nan 8.370 nan 0.000 0.515 321 G N 0.509 109.351 108.800 0.069 0.000 2.813 321 G HA2 0.021 3.982 3.960 0.000 0.000 0.209 321 G HA3 0.021 3.982 3.960 0.000 0.000 0.209 321 G C 1.432 176.426 174.900 0.157 0.000 1.150 321 G CA 0.786 45.950 45.100 0.106 0.000 0.785 321 G HN 0.360 nan 8.290 nan 0.000 0.535 322 V N -3.851 116.130 119.914 0.113 0.000 3.480 322 V HA 0.540 4.660 4.120 0.000 0.000 0.263 322 V C 2.318 178.410 176.094 -0.004 0.000 1.442 322 V CA 0.812 63.130 62.300 0.030 0.000 1.053 322 V CB 0.112 31.951 31.823 0.026 0.000 0.846 322 V HN 0.154 nan 8.190 nan 0.000 0.440 323 A N 1.728 124.616 122.820 0.112 0.000 2.259 323 A HA -0.151 4.169 4.320 0.000 0.000 0.212 323 A C 1.805 179.450 177.584 0.102 0.000 1.178 323 A CA 1.494 53.605 52.037 0.123 0.000 0.734 323 A CB -1.204 17.895 19.000 0.166 0.000 0.774 323 A HN 0.975 nan 8.150 nan 0.000 0.481 324 H N -1.690 117.409 119.070 0.048 0.000 2.517 324 H HA 0.513 5.069 4.556 0.000 0.000 0.282 324 H C 0.056 175.404 175.328 0.033 0.000 1.023 324 H CA -0.264 55.805 56.048 0.035 0.000 1.169 324 H CB -0.375 29.404 29.762 0.029 0.000 1.454 324 H HN 0.370 nan 8.280 nan 0.000 0.556 325 L N 0.000 121.069 121.223 -0.257 0.000 2.949 325 L HA 0.000 4.340 4.340 0.000 0.000 0.249 325 L CA 0.000 54.710 54.840 -0.217 0.000 0.813 325 L CB 0.000 41.893 42.059 -0.276 0.000 0.961 325 L HN 0.000 nan 8.230 nan 0.000 0.502