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 3kq4_1_A DATA FIRST_RESID 25 DATA SEQUENCE ScSVPSAQEP LVNGIQVLME NSVTSSAYPN PSILIAMNLA GAYNLKAQKL DATA SEQUENCE LTYQLMSSDN NDLTIGHLGL TIMALTSScR DPGDKVSILQ RQMENWAPSS DATA SEQUENCE PNAEASAFYG PSLAILALcQ KNSEATLPIA VRFAKTLLAN SSPFNVDTGA DATA SEQUENCE MATLALTcMY NKIPVGSEEG YRSLFGQVLK DIVEKISMKI KDNGIIGDIY DATA SEQUENCE STGLAMQALS VTPEPSKKEW NcKKTTDMIL NEIKQGKFHN PMSIAQILPS DATA SEQUENCE LKGKTYLDVP QVTcSPDHEV QPTLPXXXXX XXXSASNITV IYTINNQLRG DATA SEQUENCE VELLFNETIN VSVKSGSVLL VVLEEAQRKN PMFKFETTMT SWGLVVSSIN DATA SEQUENCE NIAENVNHKT YWQFLSGVTP LNEGVADYIP FNHEHITANF TQY 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 25 S HA 0.000 nan 4.470 nan 0.000 0.327 25 S C 0.000 174.554 174.600 -0.076 0.000 1.055 25 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 25 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 26 c N 2.844 121.402 118.600 -0.071 0.000 3.680 26 c HA 0.678 5.248 4.570 0.000 0.000 0.301 26 c C 0.317 174.380 174.090 -0.044 0.000 2.566 26 c CA -0.762 55.516 56.329 -0.084 0.000 1.614 26 c CB -1.175 41.244 42.510 -0.151 0.000 3.388 26 c HN 0.397 nan 8.230 nan 0.000 0.384 27 S N 1.439 117.123 115.700 -0.027 0.000 2.558 27 S HA 0.260 4.730 4.470 0.000 0.000 0.291 27 S C 0.509 175.102 174.600 -0.011 0.000 1.306 27 S CA 0.068 58.261 58.200 -0.012 0.000 1.056 27 S CB 0.698 63.893 63.200 -0.007 0.000 0.836 27 S HN 0.549 nan 8.310 nan 0.000 0.504 28 V N 5.849 125.761 119.914 -0.003 0.000 2.493 28 V HA 0.079 4.199 4.120 0.000 0.000 0.292 28 V C -1.854 174.241 176.094 0.002 0.000 1.016 28 V CA -1.328 60.972 62.300 0.000 0.000 1.097 28 V CB -0.394 31.433 31.823 0.007 0.000 0.947 28 V HN 0.684 nan 8.190 nan 0.000 0.479 29 P HA -0.038 nan 4.420 nan 0.000 0.257 29 P C 0.921 178.225 177.300 0.007 0.000 1.153 29 P CA 0.577 63.678 63.100 0.001 0.000 0.762 29 P CB 0.336 32.037 31.700 0.001 0.000 0.743 30 S N 3.128 118.832 115.700 0.007 0.000 2.419 30 S HA -0.224 4.247 4.470 0.000 0.000 0.235 30 S C 1.948 176.555 174.600 0.012 0.000 1.019 30 S CA 1.354 59.561 58.200 0.011 0.000 0.982 30 S CB -0.530 62.675 63.200 0.010 0.000 0.789 30 S HN 0.628 nan 8.310 nan 0.000 0.490 31 A N 1.841 124.667 122.820 0.009 0.000 1.917 31 A HA -0.182 4.139 4.320 0.000 0.000 0.219 31 A C 2.130 179.722 177.584 0.013 0.000 1.182 31 A CA 1.351 53.394 52.037 0.010 0.000 0.633 31 A CB -0.425 18.580 19.000 0.007 0.000 0.819 31 A HN 0.527 nan 8.150 nan 0.000 0.448 32 Q N -0.900 118.909 119.800 0.015 0.000 2.425 32 Q HA -0.015 4.325 4.340 0.000 0.000 0.204 32 Q C 1.439 177.454 176.000 0.024 0.000 0.933 32 Q CA 0.666 56.481 55.803 0.020 0.000 0.939 32 Q CB -0.033 28.716 28.738 0.019 0.000 1.044 32 Q HN 0.796 nan 8.270 nan 0.000 0.513 33 E N 1.201 121.415 120.200 0.023 0.000 2.097 33 E HA -0.185 4.165 4.350 0.000 0.000 0.196 33 E C -0.902 175.719 176.600 0.036 0.000 1.000 33 E CA 1.405 57.823 56.400 0.030 0.000 0.804 33 E CB -0.643 29.076 29.700 0.032 0.000 0.740 33 E HN 0.271 nan 8.360 nan 0.000 0.454 34 P HA -0.198 nan 4.420 nan 0.000 0.216 34 P C 1.281 178.600 177.300 0.032 0.000 1.153 34 P CA 0.916 64.031 63.100 0.025 0.000 0.858 34 P CB 0.041 31.751 31.700 0.016 0.000 0.789 35 L N -1.084 120.160 121.223 0.034 0.000 2.127 35 L HA -0.150 4.190 4.340 0.000 0.000 0.211 35 L C 2.229 179.128 176.870 0.049 0.000 1.089 35 L CA 1.730 56.596 54.840 0.043 0.000 0.757 35 L CB -1.044 41.042 42.059 0.044 0.000 0.899 35 L HN -0.155 nan 8.230 nan 0.000 0.434 36 V N -0.268 119.672 119.914 0.045 0.000 2.256 36 V HA -0.207 3.913 4.120 0.000 0.000 0.240 36 V C 2.092 178.226 176.094 0.068 0.000 1.036 36 V CA 1.671 63.997 62.300 0.043 0.000 1.008 36 V CB -0.646 31.197 31.823 0.033 0.000 0.648 36 V HN 0.490 nan 8.190 nan 0.000 0.453 37 N N 1.073 119.829 118.700 0.095 0.000 2.417 37 N HA -0.144 4.596 4.740 0.000 0.000 0.187 37 N C 1.653 177.231 175.510 0.114 0.000 1.027 37 N CA 1.374 54.524 53.050 0.166 0.000 0.891 37 N CB -0.660 37.915 38.487 0.147 0.000 0.956 37 N HN 0.557 nan 8.380 nan 0.000 0.442 38 G N 3.130 111.970 108.800 0.067 0.000 2.771 38 G HA2 -0.247 3.714 3.960 0.000 0.000 0.214 38 G HA3 -0.247 3.714 3.960 0.000 0.000 0.214 38 G C 1.514 176.457 174.900 0.071 0.000 1.331 38 G CA 1.251 46.383 45.100 0.053 0.000 0.812 38 G HN 0.430 nan 8.290 nan 0.000 0.628 39 I N -1.615 118.999 120.570 0.073 0.000 2.315 39 I HA -0.251 3.919 4.170 0.000 0.000 0.251 39 I C 2.497 178.651 176.117 0.062 0.000 1.125 39 I CA 2.084 63.426 61.300 0.069 0.000 1.392 39 I CB -0.692 37.342 38.000 0.057 0.000 1.065 39 I HN 0.238 nan 8.210 nan 0.000 0.424 40 Q N 1.189 121.039 119.800 0.084 0.000 2.112 40 Q HA -0.163 4.177 4.340 0.000 0.000 0.206 40 Q C 2.471 178.551 176.000 0.133 0.000 0.987 40 Q CA 2.240 58.097 55.803 0.089 0.000 0.858 40 Q CB -0.029 28.807 28.738 0.162 0.000 0.905 40 Q HN 0.590 nan 8.270 nan 0.000 0.420 41 V N 0.908 120.929 119.914 0.178 0.000 2.302 41 V HA -0.222 3.898 4.120 0.000 0.000 0.243 41 V C 2.373 178.511 176.094 0.073 0.000 1.036 41 V CA 1.061 63.446 62.300 0.141 0.000 1.020 41 V CB -0.482 31.378 31.823 0.061 0.000 0.657 41 V HN 0.404 nan 8.190 nan 0.000 0.453 42 L N -0.550 120.709 121.223 0.061 0.000 2.137 42 L HA -0.299 4.041 4.340 0.000 0.000 0.213 42 L C 2.351 179.244 176.870 0.040 0.000 1.085 42 L CA 2.223 57.093 54.840 0.052 0.000 0.760 42 L CB -0.145 41.953 42.059 0.066 0.000 0.893 42 L HN 0.428 nan 8.230 nan 0.000 0.434 43 M N -0.626 118.992 119.600 0.030 0.000 2.134 43 M HA -0.212 4.268 4.480 0.000 0.000 0.262 43 M C 1.914 178.212 176.300 -0.003 0.000 1.076 43 M CA 1.698 56.997 55.300 -0.001 0.000 1.143 43 M CB -0.113 32.473 32.600 -0.023 0.000 1.346 43 M HN 0.150 nan 8.290 nan 0.000 0.421 44 E N 0.432 120.639 120.200 0.011 0.000 2.204 44 E HA -0.182 4.168 4.350 0.000 0.000 0.195 44 E C 1.300 177.908 176.600 0.012 0.000 0.990 44 E CA 0.981 57.385 56.400 0.007 0.000 0.821 44 E CB -0.166 29.552 29.700 0.030 0.000 0.750 44 E HN 0.568 nan 8.360 nan 0.000 0.477 45 N N 0.086 118.798 118.700 0.021 0.000 2.459 45 N HA -0.097 4.643 4.740 0.000 0.000 0.181 45 N C 1.671 177.189 175.510 0.013 0.000 1.046 45 N CA 0.978 54.039 53.050 0.018 0.000 0.904 45 N CB -0.064 38.437 38.487 0.022 0.000 0.964 45 N HN 0.117 nan 8.380 nan 0.000 0.444 46 S N -0.622 115.082 115.700 0.007 0.000 2.522 46 S HA 0.016 4.486 4.470 0.000 0.000 0.227 46 S C 0.677 175.280 174.600 0.004 0.000 0.986 46 S CA -0.175 58.027 58.200 0.004 0.000 0.929 46 S CB -0.297 62.898 63.200 -0.009 0.000 0.769 46 S HN -0.068 nan 8.310 nan 0.000 0.529 47 V N 3.655 123.569 119.914 0.000 0.000 2.397 47 V HA 0.437 4.558 4.120 0.000 0.000 0.262 47 V C 0.698 176.796 176.094 0.007 0.000 1.047 47 V CA 0.220 62.521 62.300 0.001 0.000 1.003 47 V CB -0.444 31.372 31.823 -0.011 0.000 1.037 47 V HN 0.696 nan 8.190 nan 0.000 0.480 48 T N 0.580 115.143 114.554 0.014 0.000 2.716 48 T HA 0.330 4.680 4.350 0.000 0.000 0.286 48 T C 0.862 175.573 174.700 0.019 0.000 1.052 48 T CA 0.070 62.180 62.100 0.016 0.000 1.024 48 T CB 1.752 70.631 68.868 0.018 0.000 1.349 48 T HN 0.202 nan 8.240 nan 0.000 0.525 49 S N -0.422 115.290 115.700 0.019 0.000 2.489 49 S HA 0.039 4.509 4.470 0.000 0.000 0.228 49 S C 1.682 176.294 174.600 0.019 0.000 0.995 49 S CA 1.052 59.264 58.200 0.019 0.000 0.934 49 S CB -0.692 62.520 63.200 0.019 0.000 0.771 49 S HN 0.804 nan 8.310 nan 0.000 0.522 50 S N 0.197 115.912 115.700 0.024 0.000 2.559 50 S HA 0.570 5.040 4.470 0.000 0.000 0.226 50 S C 0.600 175.227 174.600 0.046 0.000 1.000 50 S CA -0.006 58.211 58.200 0.030 0.000 0.948 50 S CB 0.172 63.389 63.200 0.029 0.000 0.870 50 S HN 0.471 nan 8.310 nan 0.000 0.497 51 A N 1.864 124.712 122.820 0.047 0.000 2.466 51 A HA 0.400 4.720 4.320 0.000 0.000 0.238 51 A C -0.239 177.410 177.584 0.108 0.000 1.074 51 A CA -0.196 51.884 52.037 0.071 0.000 0.774 51 A CB -0.333 18.697 19.000 0.051 0.000 1.015 51 A HN 0.555 nan 8.150 nan 0.000 0.498 52 Y N 3.046 123.338 120.300 -0.013 0.000 2.436 52 Y HA 0.426 4.976 4.550 0.000 0.000 0.336 52 Y C -2.151 173.726 175.900 -0.038 0.000 1.049 52 Y CA -2.525 55.564 58.100 -0.019 0.000 1.294 52 Y CB 0.284 38.734 38.460 -0.017 0.000 1.179 52 Y HN 0.429 nan 8.280 nan 0.000 0.520 53 P HA 0.072 nan 4.420 nan 0.000 0.270 53 P C -0.983 176.373 177.300 0.094 0.000 1.242 53 P CA 0.133 63.236 63.100 0.006 0.000 0.768 53 P CB 0.417 32.062 31.700 -0.091 0.000 0.820 54 N N 5.057 123.807 118.700 0.083 0.000 2.707 54 N HA 0.206 4.946 4.740 0.000 0.000 0.235 54 N C -1.815 173.679 175.510 -0.027 0.000 1.028 54 N CA -2.517 50.569 53.050 0.060 0.000 0.906 54 N CB 0.904 39.388 38.487 -0.006 0.000 1.131 54 N HN 0.053 nan 8.380 nan 0.000 0.509 55 P HA -0.157 nan 4.420 nan 0.000 0.217 55 P C 1.346 178.580 177.300 -0.110 0.000 1.158 55 P CA 1.201 64.254 63.100 -0.079 0.000 0.887 55 P CB 0.362 32.011 31.700 -0.085 0.000 0.792 56 S N -1.362 114.275 115.700 -0.106 0.000 2.407 56 S HA -0.177 4.293 4.470 0.000 0.000 0.235 56 S C 1.807 176.352 174.600 -0.091 0.000 1.036 56 S CA 1.057 59.193 58.200 -0.108 0.000 1.013 56 S CB -0.994 62.164 63.200 -0.069 0.000 0.820 56 S HN 0.086 nan 8.310 nan 0.000 0.476 57 I N 0.244 120.757 120.570 -0.096 0.000 2.193 57 I HA -0.130 4.040 4.170 0.000 0.000 0.240 57 I C 2.159 178.224 176.117 -0.087 0.000 1.084 57 I CA 0.701 61.948 61.300 -0.088 0.000 1.365 57 I CB -0.222 37.726 38.000 -0.086 0.000 1.064 57 I HN 0.263 nan 8.210 nan 0.000 0.410 58 L N 1.008 122.178 121.223 -0.088 0.000 2.079 58 L HA -0.199 4.142 4.340 0.000 0.000 0.210 58 L C 2.213 179.023 176.870 -0.100 0.000 1.081 58 L CA 1.886 56.671 54.840 -0.092 0.000 0.752 58 L CB -0.463 41.544 42.059 -0.086 0.000 0.896 58 L HN 0.157 nan 8.230 nan 0.000 0.433 59 I N -0.762 119.738 120.570 -0.117 0.000 2.252 59 I HA -0.250 3.920 4.170 0.000 0.000 0.245 59 I C 2.579 178.653 176.117 -0.071 0.000 1.102 59 I CA 1.102 62.324 61.300 -0.129 0.000 1.385 59 I CB -0.687 37.164 38.000 -0.248 0.000 1.064 59 I HN 0.319 nan 8.210 nan 0.000 0.414 60 A N 1.563 124.353 122.820 -0.050 0.000 1.902 60 A HA -0.229 4.092 4.320 0.000 0.000 0.217 60 A C 2.431 179.969 177.584 -0.077 0.000 1.181 60 A CA 2.069 54.092 52.037 -0.023 0.000 0.623 60 A CB -0.655 18.331 19.000 -0.023 0.000 0.818 60 A HN 0.575 nan 8.150 nan 0.000 0.443 61 M N -1.819 117.718 119.600 -0.106 0.000 2.388 61 M HA 0.028 4.509 4.480 0.000 0.000 0.265 61 M C 1.176 177.372 176.300 -0.173 0.000 1.088 61 M CA 1.726 56.929 55.300 -0.161 0.000 1.134 61 M CB -0.585 31.919 32.600 -0.160 0.000 1.384 61 M HN 0.149 nan 8.290 nan 0.000 0.447 62 N N 1.698 120.326 118.700 -0.121 0.000 2.244 62 N HA 0.022 4.762 4.740 0.000 0.000 0.183 62 N C 1.851 177.317 175.510 -0.074 0.000 1.016 62 N CA 1.147 54.139 53.050 -0.096 0.000 0.866 62 N CB -0.270 38.172 38.487 -0.074 0.000 0.980 62 N HN 0.420 nan 8.380 nan 0.000 0.430 63 L N -0.037 121.149 121.223 -0.062 0.000 2.179 63 L HA 0.045 4.385 4.340 0.000 0.000 0.208 63 L C 1.755 178.594 176.870 -0.050 0.000 1.096 63 L CA 0.775 55.597 54.840 -0.031 0.000 0.779 63 L CB -0.220 41.843 42.059 0.007 0.000 0.922 63 L HN 0.106 nan 8.230 nan 0.000 0.443 64 A N -0.721 122.037 122.820 -0.103 0.000 2.220 64 A HA 0.379 4.699 4.320 0.000 0.000 0.211 64 A C 1.082 178.535 177.584 -0.220 0.000 1.176 64 A CA 0.621 52.577 52.037 -0.135 0.000 0.834 64 A CB 0.039 18.945 19.000 -0.156 0.000 0.868 64 A HN 0.414 nan 8.150 nan 0.000 0.488 65 G N -0.812 107.824 108.800 -0.274 0.000 3.439 65 G HA2 0.352 4.312 3.960 0.000 0.000 0.684 65 G HA3 0.352 4.312 3.960 0.000 0.000 0.684 65 G C -0.137 174.055 174.900 -1.179 0.000 1.005 65 G CA -0.251 44.505 45.100 -0.574 0.000 0.837 65 G HN 1.502 nan 8.290 nan 0.000 0.470 66 A N 2.985 125.214 122.820 -0.985 0.000 2.328 66 A HA 0.759 5.079 4.320 0.000 0.000 0.284 66 A C 0.878 178.150 177.584 -0.520 0.000 1.160 66 A CA -0.120 51.542 52.037 -0.624 0.000 0.818 66 A CB 0.464 19.301 19.000 -0.272 0.000 1.087 66 A HN 0.929 nan 8.150 nan 0.000 0.504 67 Y N 1.356 121.535 120.300 -0.201 0.000 2.231 67 Y HA 0.025 4.575 4.550 0.000 0.000 0.294 67 Y C 1.511 177.391 175.900 -0.032 0.000 1.120 67 Y CA 0.946 59.001 58.100 -0.074 0.000 1.141 67 Y CB -0.041 38.386 38.460 -0.055 0.000 1.022 67 Y HN 0.642 nan 8.280 nan 0.000 0.523 68 N N 1.622 120.398 118.700 0.126 0.000 2.868 68 N HA 0.087 4.827 4.740 0.000 0.000 0.252 68 N C 0.645 176.166 175.510 0.018 0.000 1.130 68 N CA 0.136 53.226 53.050 0.066 0.000 1.026 68 N CB -0.002 38.515 38.487 0.051 0.000 1.335 68 N HN 0.302 nan 8.380 nan 0.000 0.516 69 L N 1.346 122.584 121.223 0.024 0.000 2.265 69 L HA -0.146 4.194 4.340 0.000 0.000 0.215 69 L C 2.216 179.069 176.870 -0.028 0.000 1.117 69 L CA 0.910 55.748 54.840 -0.003 0.000 0.782 69 L CB -0.136 41.932 42.059 0.016 0.000 0.914 69 L HN 0.421 nan 8.230 nan 0.000 0.441 70 K N 0.759 121.152 120.400 -0.013 0.000 2.031 70 K HA -0.107 4.213 4.320 0.000 0.000 0.205 70 K C 2.235 178.814 176.600 -0.035 0.000 1.049 70 K CA 1.200 57.475 56.287 -0.020 0.000 0.939 70 K CB -0.055 32.444 32.500 -0.001 0.000 0.717 70 K HN 0.180 nan 8.250 nan 0.000 0.438 71 A N 1.396 124.202 122.820 -0.025 0.000 1.851 71 A HA -0.290 4.030 4.320 0.000 0.000 0.216 71 A C 2.214 179.762 177.584 -0.060 0.000 1.195 71 A CA 1.986 54.005 52.037 -0.031 0.000 0.622 71 A CB -1.014 17.975 19.000 -0.019 0.000 0.831 71 A HN 0.639 nan 8.150 nan 0.000 0.444 72 Q N -0.137 119.620 119.800 -0.072 0.000 2.077 72 Q HA -0.284 4.056 4.340 0.000 0.000 0.206 72 Q C 2.168 178.077 176.000 -0.151 0.000 0.989 72 Q CA 2.339 58.082 55.803 -0.101 0.000 0.853 72 Q CB -0.257 28.423 28.738 -0.096 0.000 0.907 72 Q HN 0.689 nan 8.270 nan 0.000 0.418 73 K N 0.004 120.295 120.400 -0.180 0.000 2.097 73 K HA -0.177 4.143 4.320 0.000 0.000 0.205 73 K C 2.237 178.607 176.600 -0.383 0.000 1.050 73 K CA 1.100 57.180 56.287 -0.345 0.000 0.938 73 K CB -0.208 32.111 32.500 -0.303 0.000 0.718 73 K HN 0.288 nan 8.250 nan 0.000 0.442 74 L N 1.428 122.550 121.223 -0.168 0.000 1.955 74 L HA -0.166 4.174 4.340 0.000 0.000 0.213 74 L C 2.181 179.024 176.870 -0.046 0.000 1.072 74 L CA 1.617 56.419 54.840 -0.063 0.000 0.755 74 L CB -0.840 41.211 42.059 -0.015 0.000 0.888 74 L HN 0.294 nan 8.230 nan 0.000 0.432 75 L N -0.721 120.468 121.223 -0.057 0.000 2.187 75 L HA -0.168 4.172 4.340 0.000 0.000 0.213 75 L C 2.212 179.052 176.870 -0.050 0.000 1.100 75 L CA 2.362 57.177 54.840 -0.043 0.000 0.765 75 L CB -0.961 41.069 42.059 -0.048 0.000 0.904 75 L HN 0.435 nan 8.230 nan 0.000 0.437 76 T N -1.325 113.168 114.554 -0.102 0.000 2.737 76 T HA -0.170 4.181 4.350 0.000 0.000 0.265 76 T C 1.646 176.362 174.700 0.026 0.000 1.038 76 T CA 1.669 63.718 62.100 -0.085 0.000 1.144 76 T CB -0.408 68.364 68.868 -0.160 0.000 0.866 76 T HN 0.294 nan 8.240 nan 0.000 0.434 77 Y N 2.330 122.616 120.300 -0.024 0.000 2.274 77 Y HA -0.096 4.455 4.550 0.000 0.000 0.290 77 Y C 2.598 178.481 175.900 -0.027 0.000 1.145 77 Y CA 0.289 58.375 58.100 -0.022 0.000 1.203 77 Y CB -0.890 37.560 38.460 -0.017 0.000 0.984 77 Y HN 0.418 nan 8.280 nan 0.000 0.533 78 Q N -0.460 119.408 119.800 0.114 0.000 2.046 78 Q HA -0.130 4.211 4.340 0.000 0.000 0.200 78 Q C 2.276 178.284 176.000 0.012 0.000 0.975 78 Q CA 1.392 57.220 55.803 0.041 0.000 0.836 78 Q CB -0.419 28.323 28.738 0.007 0.000 0.896 78 Q HN 0.437 nan 8.270 nan 0.000 0.428 79 L N 0.164 121.390 121.223 0.006 0.000 2.093 79 L HA -0.155 4.185 4.340 0.000 0.000 0.208 79 L C 2.515 179.387 176.870 0.003 0.000 1.085 79 L CA 0.926 55.758 54.840 -0.013 0.000 0.755 79 L CB -0.442 41.602 42.059 -0.025 0.000 0.904 79 L HN 0.338 nan 8.230 nan 0.000 0.435 80 M N -0.213 119.407 119.600 0.033 0.000 2.080 80 M HA -0.193 4.288 4.480 0.000 0.000 0.260 80 M C 2.488 178.796 176.300 0.014 0.000 1.068 80 M CA 2.256 57.578 55.300 0.036 0.000 1.109 80 M CB -0.634 32.014 32.600 0.080 0.000 1.342 80 M HN 0.366 nan 8.290 nan 0.000 0.405 81 S N 0.248 115.955 115.700 0.012 0.000 2.561 81 S HA -0.009 4.461 4.470 0.000 0.000 0.225 81 S C 1.036 175.628 174.600 -0.012 0.000 0.977 81 S CA 0.104 58.300 58.200 -0.007 0.000 0.926 81 S CB -0.816 62.377 63.200 -0.011 0.000 0.769 81 S HN 0.496 nan 8.310 nan 0.000 0.533 82 S N 1.477 117.169 115.700 -0.013 0.000 2.558 82 S HA 0.122 4.592 4.470 0.000 0.000 0.287 82 S C -0.319 174.275 174.600 -0.010 0.000 1.321 82 S CA -0.459 57.729 58.200 -0.020 0.000 1.048 82 S CB 0.261 63.446 63.200 -0.026 0.000 0.844 82 S HN 0.394 nan 8.310 nan 0.000 0.512 83 D N 1.089 121.484 120.400 -0.008 0.000 2.277 83 D HA 0.242 4.882 4.640 0.000 0.000 0.249 83 D C 0.873 177.178 176.300 0.009 0.000 1.134 83 D CA -0.463 53.537 54.000 -0.001 0.000 0.863 83 D CB 0.557 41.356 40.800 -0.002 0.000 1.143 83 D HN 0.520 nan 8.370 nan 0.000 0.458 84 N N 2.936 121.640 118.700 0.007 0.000 2.289 84 N HA -0.131 4.609 4.740 0.000 0.000 0.184 84 N C 0.706 176.222 175.510 0.010 0.000 1.016 84 N CA 0.785 53.841 53.050 0.010 0.000 0.872 84 N CB -0.141 38.349 38.487 0.005 0.000 0.973 84 N HN 0.562 nan 8.380 nan 0.000 0.433 85 N N 0.131 118.835 118.700 0.007 0.000 2.463 85 N HA -0.024 4.717 4.740 0.000 0.000 0.181 85 N C 0.017 175.529 175.510 0.002 0.000 1.078 85 N CA 0.313 53.364 53.050 0.003 0.000 0.902 85 N CB 0.255 38.743 38.487 0.003 0.000 0.970 85 N HN 0.152 nan 8.380 nan 0.000 0.451 86 D N 0.416 120.825 120.400 0.015 0.000 2.349 86 D HA 0.067 4.707 4.640 0.000 0.000 0.215 86 D C 0.001 176.323 176.300 0.036 0.000 1.016 86 D CA 0.357 54.374 54.000 0.028 0.000 0.870 86 D CB 0.315 41.140 40.800 0.041 0.000 0.917 86 D HN 0.234 nan 8.370 nan 0.000 0.524 87 L N 1.869 123.106 121.223 0.024 0.000 2.257 87 L HA 0.233 4.573 4.340 0.000 0.000 0.290 87 L C 0.888 177.650 176.870 -0.179 0.000 1.044 87 L CA -0.585 54.265 54.840 0.017 0.000 0.810 87 L CB 1.053 43.176 42.059 0.106 0.000 1.193 87 L HN -0.066 nan 8.230 nan 0.000 0.425 88 T N -0.927 113.293 114.554 -0.557 0.000 2.813 88 T HA 0.176 4.526 4.350 0.000 0.000 0.297 88 T C 1.581 176.217 174.700 -0.107 0.000 1.036 88 T CA -0.570 61.338 62.100 -0.320 0.000 1.044 88 T CB 1.287 69.921 68.868 -0.389 0.000 0.993 88 T HN 0.447 nan 8.240 nan 0.000 0.535 89 I N 1.587 122.131 120.570 -0.043 0.000 2.147 89 I HA -0.274 3.896 4.170 0.000 0.000 0.245 89 I C 2.640 178.764 176.117 0.013 0.000 1.059 89 I CA 2.305 63.596 61.300 -0.015 0.000 1.320 89 I CB -0.974 37.017 38.000 -0.015 0.000 1.021 89 I HN 0.998 nan 8.210 nan 0.000 0.415 90 G N -1.018 107.822 108.800 0.067 0.000 2.434 90 G HA2 -0.270 3.690 3.960 0.000 0.000 0.214 90 G HA3 -0.270 3.690 3.960 0.000 0.000 0.214 90 G C 1.251 176.263 174.900 0.186 0.000 1.202 90 G CA 0.887 46.063 45.100 0.127 0.000 0.788 90 G HN 0.356 nan 8.290 nan 0.000 0.539 91 H N -0.051 119.047 119.070 0.048 0.000 2.272 91 H HA -0.133 4.424 4.556 0.000 0.000 0.289 91 H C 2.434 177.763 175.328 0.001 0.000 1.100 91 H CA 1.587 57.657 56.048 0.037 0.000 1.209 91 H CB -0.849 28.936 29.762 0.038 0.000 1.348 91 H HN 0.246 nan 8.280 nan 0.000 0.481 92 L N 0.172 121.487 121.223 0.153 0.000 2.083 92 L HA -0.061 4.279 4.340 0.000 0.000 0.209 92 L C 2.526 179.400 176.870 0.006 0.000 1.083 92 L CA 1.978 56.851 54.840 0.056 0.000 0.752 92 L CB -1.064 41.010 42.059 0.025 0.000 0.899 92 L HN 0.417 nan 8.230 nan 0.000 0.433 93 G N -1.048 107.747 108.800 -0.009 0.000 2.414 93 G HA2 -0.206 3.754 3.960 0.000 0.000 0.215 93 G HA3 -0.206 3.754 3.960 0.000 0.000 0.215 93 G C 1.496 176.355 174.900 -0.068 0.000 1.188 93 G CA 0.555 45.623 45.100 -0.054 0.000 0.783 93 G HN 0.267 nan 8.290 nan 0.000 0.537 94 L N 1.356 122.548 121.223 -0.052 0.000 2.081 94 L HA -0.092 4.249 4.340 0.000 0.000 0.212 94 L C 3.056 179.869 176.870 -0.095 0.000 1.080 94 L CA 2.097 56.880 54.840 -0.095 0.000 0.754 94 L CB -1.446 40.578 42.059 -0.058 0.000 0.893 94 L HN 0.236 nan 8.230 nan 0.000 0.433 95 T N -0.356 114.167 114.554 -0.052 0.000 2.732 95 T HA -0.066 4.284 4.350 0.000 0.000 0.261 95 T C 2.049 176.717 174.700 -0.053 0.000 1.040 95 T CA 1.097 63.168 62.100 -0.047 0.000 1.145 95 T CB -0.173 68.684 68.868 -0.018 0.000 0.866 95 T HN 0.185 nan 8.240 nan 0.000 0.427 96 I N 1.016 121.558 120.570 -0.047 0.000 2.113 96 I HA -0.326 3.844 4.170 0.000 0.000 0.242 96 I C 2.678 178.755 176.117 -0.068 0.000 1.057 96 I CA 1.792 63.062 61.300 -0.050 0.000 1.314 96 I CB -0.515 37.454 38.000 -0.050 0.000 1.022 96 I HN 0.232 nan 8.210 nan 0.000 0.408 97 M N 0.129 119.674 119.600 -0.093 0.000 2.117 97 M HA -0.210 4.271 4.480 0.000 0.000 0.262 97 M C 2.536 178.762 176.300 -0.122 0.000 1.065 97 M CA 2.123 57.352 55.300 -0.119 0.000 1.114 97 M CB -0.330 32.165 32.600 -0.175 0.000 1.361 97 M HN 0.388 nan 8.290 nan 0.000 0.408 98 A N 0.324 123.069 122.820 -0.126 0.000 1.877 98 A HA -0.161 4.159 4.320 0.000 0.000 0.216 98 A C 2.014 179.550 177.584 -0.081 0.000 1.186 98 A CA 1.428 53.396 52.037 -0.115 0.000 0.620 98 A CB -1.003 17.932 19.000 -0.108 0.000 0.822 98 A HN 0.473 nan 8.150 nan 0.000 0.443 99 L N -0.745 120.441 121.223 -0.062 0.000 2.042 99 L HA -0.193 4.148 4.340 0.000 0.000 0.210 99 L C 2.748 179.592 176.870 -0.043 0.000 1.076 99 L CA 1.838 56.652 54.840 -0.043 0.000 0.749 99 L CB -0.926 41.116 42.059 -0.029 0.000 0.893 99 L HN 0.338 nan 8.230 nan 0.000 0.432 100 T N -0.886 113.639 114.554 -0.049 0.000 2.849 100 T HA -0.150 4.200 4.350 0.000 0.000 0.270 100 T C 1.872 176.547 174.700 -0.043 0.000 1.066 100 T CA 1.575 63.649 62.100 -0.043 0.000 1.130 100 T CB -0.191 68.648 68.868 -0.048 0.000 0.864 100 T HN 0.546 nan 8.240 nan 0.000 0.481 101 S N -0.041 115.627 115.700 -0.054 0.000 2.575 101 S HA 0.157 4.627 4.470 0.000 0.000 0.215 101 S C 1.570 176.143 174.600 -0.046 0.000 0.966 101 S CA -0.180 57.990 58.200 -0.050 0.000 0.911 101 S CB 0.155 63.316 63.200 -0.064 0.000 0.780 101 S HN 0.231 nan 8.310 nan 0.000 0.514 102 S N 0.285 115.957 115.700 -0.046 0.000 2.568 102 S HA 0.247 4.717 4.470 0.000 0.000 0.232 102 S C 0.450 175.032 174.600 -0.030 0.000 0.975 102 S CA -0.060 58.113 58.200 -0.045 0.000 0.949 102 S CB -0.521 62.644 63.200 -0.058 0.000 0.829 102 S HN 0.686 nan 8.310 nan 0.000 0.479 103 c N 2.504 121.090 118.600 -0.024 0.000 4.356 103 c HA -0.122 4.449 4.570 0.000 0.000 0.296 103 c C 0.438 174.524 174.090 -0.007 0.000 1.424 103 c CA 0.036 56.356 56.329 -0.015 0.000 2.000 103 c CB -2.178 40.325 42.510 -0.012 0.000 1.262 103 c HN 0.444 nan 8.230 nan 0.000 0.789 104 R N 0.991 121.486 120.500 -0.008 0.000 2.474 104 R HA 0.436 4.776 4.340 0.000 0.000 0.295 104 R C -0.162 176.136 176.300 -0.002 0.000 0.980 104 R CA -0.409 55.694 56.100 0.004 0.000 0.934 104 R CB 0.976 31.283 30.300 0.012 0.000 1.101 104 R HN 0.437 nan 8.270 nan 0.000 0.469 105 D N 3.749 124.150 120.400 0.002 0.000 2.339 105 D HA 0.125 4.766 4.640 0.000 0.000 0.256 105 D C -1.346 174.952 176.300 -0.005 0.000 1.214 105 D CA -1.633 52.365 54.000 -0.004 0.000 0.877 105 D CB 1.230 42.029 40.800 -0.001 0.000 1.111 105 D HN 0.199 nan 8.370 nan 0.000 0.478 106 P HA 0.101 nan 4.420 nan 0.000 0.217 106 P C 1.253 178.546 177.300 -0.011 0.000 1.154 106 P CA 1.004 64.096 63.100 -0.013 0.000 0.841 106 P CB 0.008 31.696 31.700 -0.021 0.000 0.790 107 G N 0.886 109.679 108.800 -0.012 0.000 3.815 107 G HA2 -0.490 3.470 3.960 0.000 0.000 0.371 107 G HA3 -0.490 3.470 3.960 0.000 0.000 0.371 107 G C 1.298 176.192 174.900 -0.010 0.000 1.813 107 G CA 1.603 46.697 45.100 -0.011 0.000 1.893 107 G HN 0.413 nan 8.290 nan 0.000 0.863 108 D N 0.369 120.765 120.400 -0.008 0.000 2.178 108 D HA 0.050 4.691 4.640 0.000 0.000 0.202 108 D C 2.440 178.736 176.300 -0.007 0.000 0.974 108 D CA 1.659 55.654 54.000 -0.007 0.000 0.841 108 D CB -0.184 40.613 40.800 -0.005 0.000 0.953 108 D HN 0.549 nan 8.370 nan 0.000 0.478 109 K N -0.497 119.898 120.400 -0.009 0.000 2.147 109 K HA -0.077 4.244 4.320 0.000 0.000 0.205 109 K C 2.014 178.606 176.600 -0.014 0.000 1.049 109 K CA 0.838 57.120 56.287 -0.009 0.000 0.936 109 K CB 0.133 32.627 32.500 -0.010 0.000 0.722 109 K HN 0.069 nan 8.250 nan 0.000 0.446 110 V N 0.581 120.484 119.914 -0.017 0.000 2.307 110 V HA -0.238 3.882 4.120 0.000 0.000 0.245 110 V C 2.068 178.152 176.094 -0.017 0.000 1.045 110 V CA 1.798 64.084 62.300 -0.022 0.000 1.024 110 V CB -0.515 31.294 31.823 -0.024 0.000 0.651 110 V HN 0.228 nan 8.190 nan 0.000 0.449 111 S N 0.396 116.089 115.700 -0.012 0.000 2.369 111 S HA -0.227 4.243 4.470 0.000 0.000 0.225 111 S C 1.924 176.521 174.600 -0.004 0.000 1.043 111 S CA 2.181 60.377 58.200 -0.007 0.000 1.074 111 S CB -0.485 62.713 63.200 -0.004 0.000 0.962 111 S HN 0.493 nan 8.310 nan 0.000 0.433 112 I N 0.952 121.519 120.570 -0.004 0.000 2.118 112 I HA -0.218 3.953 4.170 0.000 0.000 0.241 112 I C 2.407 178.523 176.117 -0.002 0.000 1.070 112 I CA 1.153 62.453 61.300 -0.001 0.000 1.327 112 I CB -0.481 37.518 38.000 -0.001 0.000 1.034 112 I HN 0.254 nan 8.210 nan 0.000 0.405 113 L N 0.778 121.995 121.223 -0.011 0.000 2.083 113 L HA -0.233 4.107 4.340 0.000 0.000 0.209 113 L C 2.460 179.318 176.870 -0.019 0.000 1.083 113 L CA 1.837 56.666 54.840 -0.019 0.000 0.752 113 L CB -0.890 41.148 42.059 -0.035 0.000 0.899 113 L HN 0.191 nan 8.230 nan 0.000 0.433 114 Q N -0.097 119.694 119.800 -0.016 0.000 2.050 114 Q HA -0.254 4.087 4.340 0.000 0.000 0.202 114 Q C 2.489 178.495 176.000 0.009 0.000 0.980 114 Q CA 2.293 58.090 55.803 -0.010 0.000 0.840 114 Q CB -0.341 28.391 28.738 -0.010 0.000 0.898 114 Q HN 0.573 nan 8.270 nan 0.000 0.424 115 R N -0.257 120.251 120.500 0.013 0.000 2.096 115 R HA -0.186 4.154 4.340 0.000 0.000 0.235 115 R C 2.009 178.332 176.300 0.039 0.000 1.127 115 R CA 1.847 57.962 56.100 0.025 0.000 0.968 115 R CB -0.237 30.075 30.300 0.019 0.000 0.861 115 R HN 0.376 nan 8.270 nan 0.000 0.440 116 Q N -0.655 119.165 119.800 0.034 0.000 2.224 116 Q HA -0.006 4.335 4.340 0.000 0.000 0.203 116 Q C 1.639 177.694 176.000 0.091 0.000 0.970 116 Q CA 1.109 56.944 55.803 0.053 0.000 0.865 116 Q CB 0.246 29.005 28.738 0.034 0.000 0.922 116 Q HN 0.330 nan 8.270 nan 0.000 0.445 117 M N -0.535 119.103 119.600 0.064 0.000 2.509 117 M HA 0.013 4.494 4.480 0.000 0.000 0.250 117 M C 1.177 177.570 176.300 0.154 0.000 1.132 117 M CA 0.873 56.221 55.300 0.080 0.000 1.080 117 M CB -0.018 32.559 32.600 -0.038 0.000 1.408 117 M HN 0.170 nan 8.290 nan 0.000 0.484 118 E N 0.768 121.039 120.200 0.119 0.000 2.047 118 E HA -0.121 4.229 4.350 0.000 0.000 0.191 118 E C 0.817 177.514 176.600 0.160 0.000 0.987 118 E CA 0.813 57.289 56.400 0.126 0.000 0.799 118 E CB -0.040 29.710 29.700 0.083 0.000 0.752 118 E HN 0.429 nan 8.360 nan 0.000 0.449 119 N N 0.176 118.964 118.700 0.146 0.000 2.471 119 N HA -0.018 4.722 4.740 0.000 0.000 0.205 119 N C -0.967 174.642 175.510 0.166 0.000 1.251 119 N CA 0.197 53.322 53.050 0.124 0.000 0.843 119 N CB -0.297 38.241 38.487 0.085 0.000 1.044 119 N HN 0.195 nan 8.380 nan 0.000 0.461 120 W N 1.208 122.530 121.300 0.037 0.000 2.417 120 W HA 0.606 5.266 4.660 -0.000 0.000 0.317 120 W C -0.886 175.666 176.519 0.055 0.000 1.121 120 W CA -0.750 56.620 57.345 0.041 0.000 1.208 120 W CB 0.886 30.378 29.460 0.052 0.000 1.253 120 W HN -0.021 nan 8.180 nan 0.000 0.533 121 A N 6.985 129.143 122.820 -1.104 0.000 2.517 121 A HA 0.667 4.988 4.320 0.000 0.000 0.297 121 A C -2.655 174.225 177.584 -1.173 0.000 1.050 121 A CA -1.233 50.164 52.037 -1.066 0.000 0.694 121 A CB 0.907 19.644 19.000 -0.439 0.000 1.277 121 A HN 0.493 nan 8.150 nan 0.000 0.400 122 P HA 0.524 nan 4.420 nan 0.000 0.307 122 P C 0.777 177.898 177.300 -0.298 0.000 1.306 122 P CA -0.204 62.567 63.100 -0.549 0.000 0.742 122 P CB 0.562 32.033 31.700 -0.382 0.000 1.349 123 S N -1.379 114.210 115.700 -0.184 0.000 2.400 123 S HA 0.240 4.710 4.470 0.000 0.000 0.170 123 S C 0.261 174.823 174.600 -0.063 0.000 0.917 123 S CA 0.173 58.307 58.200 -0.109 0.000 1.028 123 S CB -0.538 62.616 63.200 -0.077 0.000 0.810 123 S HN 0.542 nan 8.310 nan 0.000 0.504 124 S N 1.317 117.004 115.700 -0.020 0.000 2.564 124 S HA 0.450 4.921 4.470 0.000 0.000 0.274 124 S C -2.640 171.986 174.600 0.044 0.000 1.124 124 S CA -1.105 57.097 58.200 0.004 0.000 0.869 124 S CB 1.698 64.894 63.200 -0.006 0.000 1.105 124 S HN 0.062 nan 8.310 nan 0.000 0.472 125 P HA -0.092 nan 4.420 nan 0.000 0.223 125 P C 0.717 178.053 177.300 0.059 0.000 1.144 125 P CA 1.056 64.192 63.100 0.060 0.000 0.783 125 P CB -0.171 31.550 31.700 0.034 0.000 0.771 126 N N -1.003 117.723 118.700 0.043 0.000 2.353 126 N HA 0.091 4.832 4.740 0.000 0.000 0.185 126 N C 0.549 176.087 175.510 0.047 0.000 1.098 126 N CA -0.045 53.028 53.050 0.038 0.000 0.872 126 N CB -0.821 37.678 38.487 0.020 0.000 0.970 126 N HN -0.050 nan 8.380 nan 0.000 0.467 127 A N 1.200 124.053 122.820 0.056 0.000 2.406 127 A HA 0.221 4.541 4.320 0.000 0.000 0.243 127 A C 0.799 178.446 177.584 0.105 0.000 1.082 127 A CA -0.541 51.531 52.037 0.058 0.000 0.786 127 A CB 0.118 19.141 19.000 0.037 0.000 1.029 127 A HN 0.446 nan 8.150 nan 0.000 0.495 128 E N 0.954 121.216 120.200 0.104 0.000 2.418 128 E HA 0.236 4.586 4.350 0.000 0.000 0.261 128 E C 0.845 177.553 176.600 0.181 0.000 1.070 128 E CA 0.295 56.775 56.400 0.132 0.000 0.931 128 E CB 0.788 30.582 29.700 0.156 0.000 0.954 128 E HN 0.584 nan 8.360 nan 0.000 0.439 129 A N 2.872 125.787 122.820 0.158 0.000 1.929 129 A HA -0.179 4.141 4.320 0.000 0.000 0.216 129 A C 2.202 179.927 177.584 0.235 0.000 1.176 129 A CA 1.826 53.982 52.037 0.197 0.000 0.628 129 A CB -0.830 18.220 19.000 0.083 0.000 0.816 129 A HN 0.786 nan 8.150 nan 0.000 0.444 130 S N 0.214 115.991 115.700 0.130 0.000 2.474 130 S HA 0.092 4.562 4.470 0.000 0.000 0.235 130 S C 1.875 176.583 174.600 0.180 0.000 0.997 130 S CA 1.087 59.359 58.200 0.119 0.000 0.949 130 S CB -0.588 62.593 63.200 -0.032 0.000 0.766 130 S HN 0.936 nan 8.310 nan 0.000 0.517 131 A N 0.527 123.445 122.820 0.164 0.000 2.148 131 A HA 0.029 4.349 4.320 0.000 0.000 0.222 131 A C 1.540 179.117 177.584 -0.011 0.000 1.161 131 A CA 1.232 53.307 52.037 0.064 0.000 0.662 131 A CB -0.947 18.038 19.000 -0.026 0.000 0.799 131 A HN 0.652 nan 8.150 nan 0.000 0.466 132 F N -3.232 116.853 119.950 0.224 0.000 2.749 132 F HA 0.157 4.684 4.527 0.000 0.000 0.300 132 F C 1.691 177.658 175.800 0.279 0.000 1.103 132 F CA 0.040 58.210 58.000 0.283 0.000 1.342 132 F CB -0.184 38.935 39.000 0.198 0.000 1.098 132 F HN 0.388 nan 8.300 nan 0.000 0.586 133 Y N 0.804 121.249 120.300 0.241 0.000 2.200 133 Y HA -0.020 4.530 4.550 0.000 0.000 0.290 133 Y C 2.364 178.339 175.900 0.125 0.000 1.137 133 Y CA 1.531 59.727 58.100 0.160 0.000 1.163 133 Y CB -0.794 37.718 38.460 0.088 0.000 0.988 133 Y HN 0.027 nan 8.280 nan 0.000 0.518 134 G N 0.542 109.548 108.800 0.343 0.000 2.480 134 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 134 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 134 G C -0.508 174.409 174.900 0.028 0.000 1.200 134 G CA 1.075 46.295 45.100 0.199 0.000 0.782 134 G HN 0.365 nan 8.290 nan 0.000 0.554 135 P HA -0.033 nan 4.420 nan 0.000 0.219 135 P C 2.167 179.276 177.300 -0.318 0.000 1.146 135 P CA 1.484 64.444 63.100 -0.232 0.000 0.808 135 P CB -0.039 31.541 31.700 -0.199 0.000 0.779 136 S N -0.618 115.005 115.700 -0.128 0.000 2.356 136 S HA -0.121 4.349 4.470 0.000 0.000 0.223 136 S C 1.739 176.175 174.600 -0.274 0.000 1.032 136 S CA 1.029 59.087 58.200 -0.235 0.000 1.005 136 S CB -0.993 62.174 63.200 -0.056 0.000 0.867 136 S HN 0.038 nan 8.310 nan 0.000 0.449 137 L N 1.645 122.736 121.223 -0.221 0.000 2.012 137 L HA -0.093 4.248 4.340 0.000 0.000 0.210 137 L C 2.703 179.465 176.870 -0.179 0.000 1.073 137 L CA 1.934 56.673 54.840 -0.169 0.000 0.748 137 L CB -1.931 40.064 42.059 -0.106 0.000 0.891 137 L HN 0.307 nan 8.230 nan 0.000 0.431 138 A N -0.073 122.624 122.820 -0.205 0.000 1.865 138 A HA -0.209 4.111 4.320 0.000 0.000 0.217 138 A C 2.297 179.729 177.584 -0.253 0.000 1.191 138 A CA 1.853 53.762 52.037 -0.213 0.000 0.623 138 A CB -0.672 18.178 19.000 -0.250 0.000 0.826 138 A HN 0.367 nan 8.150 nan 0.000 0.444 139 I N -0.706 119.642 120.570 -0.371 0.000 2.208 139 I HA -0.240 3.931 4.170 0.000 0.000 0.245 139 I C 2.521 178.474 176.117 -0.275 0.000 1.097 139 I CA 1.597 62.667 61.300 -0.384 0.000 1.363 139 I CB -0.594 37.029 38.000 -0.629 0.000 1.051 139 I HN 0.431 nan 8.210 nan 0.000 0.413 140 L N 1.641 122.714 121.223 -0.250 0.000 2.017 140 L HA -0.135 4.205 4.340 0.000 0.000 0.208 140 L C 2.542 179.335 176.870 -0.129 0.000 1.073 140 L CA 2.247 56.985 54.840 -0.170 0.000 0.745 140 L CB -0.805 41.178 42.059 -0.126 0.000 0.894 140 L HN 0.157 nan 8.230 nan 0.000 0.432 141 A N -1.158 121.585 122.820 -0.129 0.000 1.968 141 A HA -0.078 4.242 4.320 0.000 0.000 0.217 141 A C 2.138 179.664 177.584 -0.096 0.000 1.169 141 A CA 1.549 53.523 52.037 -0.105 0.000 0.638 141 A CB -0.680 18.258 19.000 -0.103 0.000 0.812 141 A HN 0.441 nan 8.150 nan 0.000 0.446 142 L N -0.638 120.516 121.223 -0.114 0.000 2.095 142 L HA -0.083 4.257 4.340 0.000 0.000 0.204 142 L C 2.707 179.525 176.870 -0.087 0.000 1.080 142 L CA 1.673 56.455 54.840 -0.097 0.000 0.759 142 L CB -0.926 41.066 42.059 -0.113 0.000 0.914 142 L HN 0.616 nan 8.230 nan 0.000 0.439 143 c N -0.720 117.816 118.600 -0.106 0.000 2.411 143 c HA -0.207 4.363 4.570 0.000 0.000 0.279 143 c C 2.679 176.728 174.090 -0.068 0.000 1.288 143 c CA 1.008 57.282 56.329 -0.091 0.000 1.764 143 c CB -0.737 41.702 42.510 -0.118 0.000 1.974 143 c HN 0.593 nan 8.230 nan 0.000 0.498 144 Q N -0.165 119.594 119.800 -0.067 0.000 2.224 144 Q HA -0.098 4.242 4.340 0.000 0.000 0.203 144 Q C 2.244 178.218 176.000 -0.043 0.000 0.970 144 Q CA 1.182 56.954 55.803 -0.051 0.000 0.865 144 Q CB 0.114 28.821 28.738 -0.052 0.000 0.922 144 Q HN 0.646 nan 8.270 nan 0.000 0.445 145 K N 0.064 120.436 120.400 -0.046 0.000 2.078 145 K HA 0.032 4.352 4.320 0.000 0.000 0.203 145 K C 0.759 177.339 176.600 -0.033 0.000 1.043 145 K CA 0.602 56.867 56.287 -0.037 0.000 0.960 145 K CB 0.078 32.556 32.500 -0.037 0.000 0.761 145 K HN -0.005 nan 8.250 nan 0.000 0.448 146 N N 0.700 119.378 118.700 -0.037 0.000 2.577 146 N HA 0.028 4.768 4.740 0.000 0.000 0.275 146 N C 0.390 175.878 175.510 -0.036 0.000 1.091 146 N CA 0.047 53.078 53.050 -0.032 0.000 0.843 146 N CB 1.399 39.871 38.487 -0.026 0.000 1.295 146 N HN -0.005 nan 8.380 nan 0.000 0.530 147 S N 2.353 118.032 115.700 -0.036 0.000 2.343 147 S HA -0.150 4.320 4.470 0.000 0.000 0.219 147 S C 1.359 175.938 174.600 -0.035 0.000 1.033 147 S CA 1.314 59.491 58.200 -0.039 0.000 1.014 147 S CB -0.431 62.748 63.200 -0.035 0.000 0.915 147 S HN 0.651 nan 8.310 nan 0.000 0.435 148 E N 1.155 121.333 120.200 -0.037 0.000 2.118 148 E HA -0.141 4.209 4.350 0.000 0.000 0.195 148 E C 2.053 178.636 176.600 -0.029 0.000 0.992 148 E CA 1.139 57.512 56.400 -0.045 0.000 0.804 148 E CB -0.425 29.250 29.700 -0.043 0.000 0.741 148 E HN 0.738 nan 8.360 nan 0.000 0.458 149 A N -0.287 122.522 122.820 -0.019 0.000 2.167 149 A HA -0.020 4.300 4.320 0.000 0.000 0.214 149 A C 2.003 179.588 177.584 0.001 0.000 1.151 149 A CA 1.034 53.067 52.037 -0.007 0.000 0.735 149 A CB -0.016 18.978 19.000 -0.009 0.000 0.802 149 A HN 0.173 nan 8.150 nan 0.000 0.467 150 T N -0.208 114.341 114.554 -0.008 0.000 3.065 150 T HA 0.168 4.518 4.350 0.000 0.000 0.252 150 T C 1.635 176.358 174.700 0.038 0.000 1.099 150 T CA 0.004 62.099 62.100 -0.008 0.000 1.063 150 T CB -0.154 68.685 68.868 -0.049 0.000 0.948 150 T HN 0.342 nan 8.240 nan 0.000 0.506 151 L N 1.304 122.560 121.223 0.056 0.000 2.013 151 L HA -0.102 4.238 4.340 0.000 0.000 0.212 151 L C -0.660 176.355 176.870 0.241 0.000 1.073 151 L CA 1.871 56.793 54.840 0.136 0.000 0.753 151 L CB -1.073 40.986 42.059 -0.001 0.000 0.890 151 L HN 0.174 nan 8.230 nan 0.000 0.432 152 P HA -0.219 nan 4.420 nan 0.000 0.213 152 P C 1.775 179.220 177.300 0.242 0.000 1.170 152 P CA 1.666 64.894 63.100 0.214 0.000 0.902 152 P CB -0.033 31.758 31.700 0.151 0.000 0.789 153 I N -0.808 119.879 120.570 0.195 0.000 2.163 153 I HA -0.286 3.885 4.170 0.000 0.000 0.243 153 I C 2.313 178.577 176.117 0.246 0.000 1.085 153 I CA 1.799 63.224 61.300 0.209 0.000 1.347 153 I CB -1.195 36.852 38.000 0.077 0.000 1.044 153 I HN -0.082 nan 8.210 nan 0.000 0.408 154 A N 0.720 123.658 122.820 0.198 0.000 1.933 154 A HA -0.126 4.195 4.320 0.000 0.000 0.218 154 A C 2.482 180.407 177.584 0.569 0.000 1.175 154 A CA 1.701 53.880 52.037 0.237 0.000 0.628 154 A CB -0.890 18.151 19.000 0.067 0.000 0.814 154 A HN 0.262 nan 8.150 nan 0.000 0.444 155 V N -0.357 119.895 119.914 0.564 0.000 2.307 155 V HA -0.240 3.880 4.120 0.000 0.000 0.245 155 V C 2.608 178.941 176.094 0.399 0.000 1.045 155 V CA 2.300 64.890 62.300 0.483 0.000 1.024 155 V CB -0.753 31.247 31.823 0.294 0.000 0.651 155 V HN 0.631 nan 8.190 nan 0.000 0.449 156 R N -0.594 120.139 120.500 0.388 0.000 2.117 156 R HA -0.229 4.111 4.340 0.000 0.000 0.243 156 R C 2.150 178.755 176.300 0.509 0.000 1.143 156 R CA 2.193 58.523 56.100 0.384 0.000 0.968 156 R CB -0.487 30.060 30.300 0.410 0.000 0.863 156 R HN 0.558 nan 8.270 nan 0.000 0.444 157 F N 0.265 120.491 119.950 0.460 0.000 2.113 157 F HA -0.046 4.481 4.527 0.000 0.000 0.297 157 F C 2.019 178.026 175.800 0.345 0.000 1.103 157 F CA 1.418 59.729 58.000 0.519 0.000 1.248 157 F CB -0.576 38.575 39.000 0.250 0.000 0.999 157 F HN 0.067 nan 8.300 nan 0.000 0.475 158 A N 0.871 123.868 122.820 0.295 0.000 1.858 158 A HA -0.207 4.113 4.320 0.000 0.000 0.216 158 A C 2.278 179.873 177.584 0.018 0.000 1.190 158 A CA 1.972 54.072 52.037 0.106 0.000 0.617 158 A CB -0.875 18.370 19.000 0.408 0.000 0.827 158 A HN 0.465 nan 8.150 nan 0.000 0.443 159 K N -0.755 119.707 120.400 0.104 0.000 2.034 159 K HA -0.204 4.116 4.320 0.000 0.000 0.214 159 K C 2.383 178.988 176.600 0.008 0.000 1.051 159 K CA 2.234 58.552 56.287 0.051 0.000 0.931 159 K CB -0.609 31.934 32.500 0.072 0.000 0.715 159 K HN 0.785 nan 8.250 nan 0.000 0.446 160 T N 0.466 115.048 114.554 0.047 0.000 2.737 160 T HA -0.156 4.194 4.350 0.000 0.000 0.265 160 T C 1.970 176.598 174.700 -0.120 0.000 1.038 160 T CA 1.163 63.300 62.100 0.062 0.000 1.144 160 T CB -0.489 68.529 68.868 0.251 0.000 0.866 160 T HN 0.138 nan 8.240 nan 0.000 0.434 161 L N 0.791 121.742 121.223 -0.453 0.000 2.013 161 L HA 0.034 4.375 4.340 0.000 0.000 0.212 161 L C 2.396 178.978 176.870 -0.481 0.000 1.073 161 L CA 1.678 55.921 54.840 -0.995 0.000 0.753 161 L CB -1.109 40.266 42.059 -1.141 0.000 0.890 161 L HN 0.301 nan 8.230 nan 0.000 0.432 162 L N 0.260 121.320 121.223 -0.273 0.000 1.971 162 L HA -0.190 4.151 4.340 0.000 0.000 0.215 162 L C 2.563 179.373 176.870 -0.101 0.000 1.072 162 L CA 2.371 57.126 54.840 -0.142 0.000 0.758 162 L CB -1.456 40.557 42.059 -0.078 0.000 0.889 162 L HN 0.355 nan 8.230 nan 0.000 0.433 163 A N -0.557 122.218 122.820 -0.075 0.000 2.019 163 A HA -0.193 4.127 4.320 0.000 0.000 0.219 163 A C 1.424 178.996 177.584 -0.020 0.000 1.164 163 A CA 0.966 52.983 52.037 -0.033 0.000 0.644 163 A CB -1.013 17.982 19.000 -0.009 0.000 0.805 163 A HN 0.700 nan 8.150 nan 0.000 0.449 164 N N 0.572 119.251 118.700 -0.035 0.000 2.395 164 N HA 0.005 4.745 4.740 0.000 0.000 0.246 164 N C 0.477 175.994 175.510 0.013 0.000 1.246 164 N CA 1.230 54.291 53.050 0.019 0.000 0.879 164 N CB 0.429 38.943 38.487 0.045 0.000 1.098 164 N HN 0.302 nan 8.380 nan 0.000 0.444 165 S N -0.163 115.563 115.700 0.042 0.000 3.009 165 S HA 0.182 4.653 4.470 0.000 0.000 0.254 165 S C -0.250 174.382 174.600 0.054 0.000 1.004 165 S CA -0.710 57.512 58.200 0.037 0.000 1.119 165 S CB -0.055 63.160 63.200 0.025 0.000 1.075 165 S HN 0.335 nan 8.310 nan 0.000 0.618 166 S N 3.729 119.474 115.700 0.075 0.000 2.601 166 S HA 0.512 4.982 4.470 0.000 0.000 0.271 166 S C -2.503 172.155 174.600 0.097 0.000 1.305 166 S CA -0.705 57.543 58.200 0.081 0.000 1.022 166 S CB 0.147 63.403 63.200 0.093 0.000 0.940 166 S HN 0.276 nan 8.310 nan 0.000 0.525 167 P HA -0.044 nan 4.420 nan 0.000 0.257 167 P C -0.453 176.934 177.300 0.145 0.000 1.162 167 P CA 0.164 63.329 63.100 0.109 0.000 0.762 167 P CB -0.115 31.631 31.700 0.077 0.000 0.753 168 F N 4.307 124.266 119.950 0.015 0.000 2.602 168 F HA 0.002 4.530 4.527 0.000 0.000 0.385 168 F C 0.841 176.654 175.800 0.022 0.000 1.063 168 F CA 0.069 58.076 58.000 0.013 0.000 1.233 168 F CB 0.036 39.034 39.000 -0.002 0.000 1.067 168 F HN 0.265 nan 8.300 nan 0.000 0.564 169 N N 5.659 124.013 118.700 -0.577 0.000 2.424 169 N HA 0.159 4.899 4.740 0.000 0.000 0.271 169 N C 0.489 175.480 175.510 -0.864 0.000 0.985 169 N CA -0.544 52.206 53.050 -0.501 0.000 0.921 169 N CB 1.700 40.043 38.487 -0.239 0.000 1.149 169 N HN 0.542 nan 8.380 nan 0.000 0.492 170 V N 4.184 123.770 119.914 -0.546 0.000 2.261 170 V HA -0.251 3.870 4.120 0.000 0.000 0.246 170 V C 1.462 177.452 176.094 -0.173 0.000 1.047 170 V CA 1.966 64.054 62.300 -0.353 0.000 1.015 170 V CB -0.689 31.114 31.823 -0.034 0.000 0.642 170 V HN 0.725 nan 8.190 nan 0.000 0.446 171 D N 0.165 120.524 120.400 -0.068 0.000 2.204 171 D HA -0.248 4.392 4.640 0.000 0.000 0.189 171 D C 2.168 178.567 176.300 0.166 0.000 1.006 171 D CA 2.376 56.425 54.000 0.083 0.000 0.855 171 D CB -0.539 40.306 40.800 0.076 0.000 0.946 171 D HN 0.423 nan 8.370 nan 0.000 0.448 172 T N -0.391 114.242 114.554 0.132 0.000 2.708 172 T HA -0.119 4.231 4.350 0.000 0.000 0.266 172 T C 2.127 176.839 174.700 0.020 0.000 1.037 172 T CA 1.386 63.575 62.100 0.149 0.000 1.146 172 T CB -0.999 67.948 68.868 0.132 0.000 0.865 172 T HN 0.353 nan 8.240 nan 0.000 0.435 173 G N 1.416 110.129 108.800 -0.144 0.000 2.476 173 G HA2 -0.139 3.821 3.960 0.000 0.000 0.218 173 G HA3 -0.139 3.821 3.960 0.000 0.000 0.218 173 G C 1.851 176.805 174.900 0.090 0.000 1.164 173 G CA 1.095 46.241 45.100 0.077 0.000 0.768 173 G HN 0.609 nan 8.290 nan 0.000 0.560 174 A N 0.435 123.279 122.820 0.039 0.000 1.865 174 A HA -0.021 4.300 4.320 0.000 0.000 0.217 174 A C 2.469 180.040 177.584 -0.022 0.000 1.191 174 A CA 2.163 54.202 52.037 0.003 0.000 0.623 174 A CB -0.391 18.601 19.000 -0.013 0.000 0.826 174 A HN 0.304 nan 8.150 nan 0.000 0.444 175 M N -0.548 119.029 119.600 -0.038 0.000 2.117 175 M HA -0.138 4.342 4.480 0.000 0.000 0.262 175 M C 2.552 178.830 176.300 -0.037 0.000 1.065 175 M CA 1.589 56.827 55.300 -0.103 0.000 1.114 175 M CB -1.391 31.025 32.600 -0.307 0.000 1.361 175 M HN 0.514 nan 8.290 nan 0.000 0.408 176 A N 0.251 123.104 122.820 0.054 0.000 1.908 176 A HA -0.202 4.119 4.320 0.000 0.000 0.218 176 A C 2.279 179.919 177.584 0.093 0.000 1.181 176 A CA 2.670 54.810 52.037 0.173 0.000 0.627 176 A CB -1.267 17.865 19.000 0.220 0.000 0.818 176 A HN 0.611 nan 8.150 nan 0.000 0.445 177 T N -1.363 113.215 114.554 0.040 0.000 2.867 177 T HA -0.065 4.285 4.350 0.000 0.000 0.268 177 T C 1.810 176.490 174.700 -0.034 0.000 1.057 177 T CA 1.475 63.575 62.100 0.000 0.000 1.136 177 T CB -0.528 68.328 68.868 -0.019 0.000 0.874 177 T HN 0.334 nan 8.240 nan 0.000 0.466 178 L N 0.945 122.142 121.223 -0.043 0.000 2.027 178 L HA 0.083 4.424 4.340 0.000 0.000 0.206 178 L C 3.420 180.249 176.870 -0.068 0.000 1.074 178 L CA 1.297 56.106 54.840 -0.053 0.000 0.745 178 L CB -0.945 41.086 42.059 -0.048 0.000 0.898 178 L HN 0.386 nan 8.230 nan 0.000 0.433 179 A N -0.133 122.632 122.820 -0.092 0.000 1.892 179 A HA -0.220 4.100 4.320 0.000 0.000 0.218 179 A C 2.145 179.624 177.584 -0.175 0.000 1.188 179 A CA 1.725 53.661 52.037 -0.167 0.000 0.631 179 A CB -0.665 18.174 19.000 -0.269 0.000 0.822 179 A HN 0.285 nan 8.150 nan 0.000 0.447 180 L N -0.437 120.723 121.223 -0.104 0.000 2.313 180 L HA -0.020 4.320 4.340 0.000 0.000 0.214 180 L C 2.495 179.297 176.870 -0.113 0.000 1.119 180 L CA 2.111 56.872 54.840 -0.131 0.000 0.809 180 L CB -1.209 40.859 42.059 0.015 0.000 0.933 180 L HN 0.392 nan 8.230 nan 0.000 0.449 181 T N -2.166 112.343 114.554 -0.075 0.000 2.851 181 T HA -0.187 4.163 4.350 0.000 0.000 0.262 181 T C 2.059 176.767 174.700 0.013 0.000 1.043 181 T CA 1.319 63.391 62.100 -0.046 0.000 1.140 181 T CB -0.553 68.278 68.868 -0.061 0.000 0.872 181 T HN 0.512 nan 8.240 nan 0.000 0.446 182 c N 1.926 120.504 118.600 -0.036 0.000 2.413 182 c HA -0.075 4.495 4.570 0.000 0.000 0.276 182 c C 2.605 176.676 174.090 -0.032 0.000 1.236 182 c CA 0.659 56.970 56.329 -0.029 0.000 1.735 182 c CB -1.229 41.246 42.510 -0.058 0.000 2.031 182 c HN 0.360 nan 8.230 nan 0.000 0.474 183 M N -0.431 119.098 119.600 -0.119 0.000 2.086 183 M HA -0.062 4.418 4.480 0.000 0.000 0.261 183 M C 2.121 178.421 176.300 0.001 0.000 1.067 183 M CA 1.792 56.992 55.300 -0.167 0.000 1.116 183 M CB -1.833 30.448 32.600 -0.532 0.000 1.348 183 M HN 0.697 nan 8.290 nan 0.000 0.407 184 Y N 1.908 122.151 120.300 -0.095 0.000 2.181 184 Y HA -0.260 4.290 4.550 0.000 0.000 0.284 184 Y C 1.638 177.589 175.900 0.086 0.000 1.179 184 Y CA 1.662 59.834 58.100 0.120 0.000 1.179 184 Y CB -0.234 38.285 38.460 0.099 0.000 0.973 184 Y HN 0.337 nan 8.280 nan 0.000 0.519 185 N N 0.173 118.998 118.700 0.208 0.000 2.370 185 N HA -0.018 4.722 4.740 0.000 0.000 0.198 185 N C -0.050 175.474 175.510 0.024 0.000 1.156 185 N CA 0.600 53.711 53.050 0.102 0.000 0.839 185 N CB 0.230 38.794 38.487 0.127 0.000 0.989 185 N HN 0.316 nan 8.380 nan 0.000 0.468 186 K N 0.858 121.265 120.400 0.011 0.000 3.054 186 K HA 0.239 4.559 4.320 0.000 0.000 0.203 186 K C -0.378 176.212 176.600 -0.017 0.000 1.126 186 K CA -0.358 55.925 56.287 -0.007 0.000 1.023 186 K CB 0.940 33.434 32.500 -0.010 0.000 0.722 186 K HN -0.045 nan 8.250 nan 0.000 0.441 187 I N 3.109 123.663 120.570 -0.025 0.000 2.517 187 I HA 0.110 4.280 4.170 0.000 0.000 0.285 187 I C -1.955 174.123 176.117 -0.064 0.000 1.106 187 I CA -2.421 58.849 61.300 -0.050 0.000 1.402 187 I CB -0.428 37.544 38.000 -0.048 0.000 1.399 187 I HN -0.161 nan 8.210 nan 0.000 0.535 188 P HA -0.017 nan 4.420 nan 0.000 0.265 188 P C -0.178 177.091 177.300 -0.052 0.000 1.187 188 P CA -0.182 62.878 63.100 -0.066 0.000 0.766 188 P CB 0.372 32.021 31.700 -0.085 0.000 0.820 189 V N 3.577 123.470 119.914 -0.035 0.000 2.452 189 V HA 0.232 4.352 4.120 0.000 0.000 0.286 189 V C 1.580 177.663 176.094 -0.020 0.000 0.995 189 V CA 2.160 64.446 62.300 -0.024 0.000 1.116 189 V CB -0.478 31.335 31.823 -0.017 0.000 0.954 189 V HN 1.069 nan 8.190 nan 0.000 0.473 190 G N 3.802 112.594 108.800 -0.014 0.000 2.545 190 G HA2 -0.186 3.774 3.960 0.000 0.000 0.195 190 G HA3 -0.186 3.774 3.960 0.000 0.000 0.195 190 G C 0.332 175.237 174.900 0.008 0.000 1.009 190 G CA -0.080 45.018 45.100 -0.003 0.000 0.703 190 G HN 0.719 nan 8.290 nan 0.000 0.479 191 S N 2.191 117.889 115.700 -0.003 0.000 2.552 191 S HA 0.410 4.880 4.470 0.000 0.000 0.289 191 S C 0.544 175.210 174.600 0.111 0.000 1.304 191 S CA 0.378 58.594 58.200 0.027 0.000 1.063 191 S CB 0.889 64.033 63.200 -0.093 0.000 0.848 191 S HN 0.900 nan 8.310 nan 0.000 0.499 192 E N 1.907 122.216 120.200 0.182 0.000 2.608 192 E HA -0.094 4.256 4.350 0.000 0.000 0.259 192 E C -0.743 175.925 176.600 0.113 0.000 0.951 192 E CA 0.098 56.572 56.400 0.123 0.000 0.945 192 E CB 0.029 29.780 29.700 0.084 0.000 0.916 192 E HN 0.559 nan 8.360 nan 0.000 0.477 193 E N 2.452 122.677 120.200 0.042 0.000 2.341 193 E HA 0.104 4.455 4.350 0.000 0.000 0.256 193 E C 0.582 177.167 176.600 -0.025 0.000 1.125 193 E CA 0.700 57.109 56.400 0.016 0.000 0.939 193 E CB 0.454 30.155 29.700 0.001 0.000 0.991 193 E HN 0.833 nan 8.360 nan 0.000 0.458 194 G N 2.380 111.152 108.800 -0.047 0.000 3.914 194 G HA2 -0.187 3.773 3.960 0.000 0.000 0.187 194 G HA3 -0.187 3.773 3.960 0.000 0.000 0.187 194 G C 0.560 175.290 174.900 -0.284 0.000 0.927 194 G CA -0.464 44.532 45.100 -0.172 0.000 0.893 194 G HN 0.486 nan 8.290 nan 0.000 0.354 195 Y N 1.191 121.355 120.300 -0.227 0.000 2.070 195 Y HA 0.013 4.563 4.550 0.000 0.000 0.279 195 Y C 3.003 178.606 175.900 -0.493 0.000 1.134 195 Y CA 2.272 60.092 58.100 -0.468 0.000 1.113 195 Y CB -0.297 37.972 38.460 -0.318 0.000 0.981 195 Y HN 0.189 nan 8.280 nan 0.000 0.487 196 R N 0.547 121.044 120.500 -0.005 0.000 2.103 196 R HA -0.222 4.118 4.340 0.000 0.000 0.242 196 R C 2.453 178.807 176.300 0.092 0.000 1.142 196 R CA 2.032 58.149 56.100 0.028 0.000 0.960 196 R CB -0.453 29.781 30.300 -0.110 0.000 0.858 196 R HN 0.500 nan 8.270 nan 0.000 0.439 197 S N 0.544 116.252 115.700 0.012 0.000 2.382 197 S HA -0.156 4.314 4.470 0.000 0.000 0.228 197 S C 2.059 176.676 174.600 0.029 0.000 1.027 197 S CA 1.095 59.317 58.200 0.037 0.000 0.991 197 S CB -0.521 62.675 63.200 -0.008 0.000 0.823 197 S HN 0.437 nan 8.310 nan 0.000 0.469 198 L N -0.440 120.740 121.223 -0.072 0.000 2.027 198 L HA 0.009 4.349 4.340 0.000 0.000 0.206 198 L C 2.283 179.218 176.870 0.108 0.000 1.074 198 L CA 1.777 56.580 54.840 -0.061 0.000 0.745 198 L CB -0.576 41.358 42.059 -0.209 0.000 0.898 198 L HN 0.232 nan 8.230 nan 0.000 0.433 199 F N 0.602 120.655 119.950 0.171 0.000 2.161 199 F HA -0.100 4.427 4.527 0.000 0.000 0.300 199 F C 2.562 178.474 175.800 0.187 0.000 1.089 199 F CA 1.084 59.211 58.000 0.211 0.000 1.282 199 F CB -1.542 37.642 39.000 0.308 0.000 1.010 199 F HN 0.125 nan 8.300 nan 0.000 0.485 200 G N -1.296 107.765 108.800 0.435 0.000 2.408 200 G HA2 -0.200 3.760 3.960 0.000 0.000 0.215 200 G HA3 -0.200 3.760 3.960 0.000 0.000 0.215 200 G C 1.546 176.519 174.900 0.121 0.000 1.156 200 G CA 0.543 45.797 45.100 0.256 0.000 0.793 200 G HN 0.382 nan 8.290 nan 0.000 0.535 201 Q N 0.226 120.097 119.800 0.120 0.000 2.014 201 Q HA -0.144 4.197 4.340 0.000 0.000 0.207 201 Q C 2.604 178.630 176.000 0.043 0.000 0.993 201 Q CA 2.183 58.022 55.803 0.060 0.000 0.850 201 Q CB -0.335 28.429 28.738 0.044 0.000 0.916 201 Q HN 0.257 nan 8.270 nan 0.000 0.417 202 V N 1.264 121.220 119.914 0.071 0.000 2.392 202 V HA -0.289 3.831 4.120 0.000 0.000 0.249 202 V C 2.413 178.522 176.094 0.025 0.000 1.059 202 V CA 1.613 63.940 62.300 0.045 0.000 1.051 202 V CB -0.508 31.364 31.823 0.082 0.000 0.658 202 V HN 0.412 nan 8.190 nan 0.000 0.455 203 L N -0.705 120.540 121.223 0.037 0.000 2.093 203 L HA -0.139 4.201 4.340 0.000 0.000 0.208 203 L C 2.717 179.559 176.870 -0.046 0.000 1.085 203 L CA 1.396 56.226 54.840 -0.018 0.000 0.755 203 L CB -0.462 41.550 42.059 -0.079 0.000 0.904 203 L HN 0.249 nan 8.230 nan 0.000 0.435 204 K N 0.119 120.496 120.400 -0.038 0.000 2.007 204 K HA -0.213 4.108 4.320 0.000 0.000 0.206 204 K C 1.784 178.349 176.600 -0.058 0.000 1.047 204 K CA 1.616 57.876 56.287 -0.046 0.000 0.937 204 K CB -0.420 32.065 32.500 -0.026 0.000 0.718 204 K HN 0.160 nan 8.250 nan 0.000 0.438 205 D N 0.957 121.326 120.400 -0.052 0.000 2.172 205 D HA -0.192 4.448 4.640 0.000 0.000 0.196 205 D C 1.997 178.225 176.300 -0.120 0.000 0.999 205 D CA 1.084 55.037 54.000 -0.078 0.000 0.856 205 D CB -0.163 40.600 40.800 -0.062 0.000 0.934 205 D HN 0.255 nan 8.370 nan 0.000 0.453 206 I N -0.526 119.991 120.570 -0.089 0.000 2.439 206 I HA -0.184 3.986 4.170 0.000 0.000 0.251 206 I C 2.204 178.242 176.117 -0.131 0.000 1.139 206 I CA 0.329 61.574 61.300 -0.092 0.000 1.438 206 I CB 0.280 38.288 38.000 0.014 0.000 1.085 206 I HN -0.064 nan 8.210 nan 0.000 0.427 207 V N 0.145 119.996 119.914 -0.105 0.000 2.719 207 V HA -0.146 3.974 4.120 0.000 0.000 0.252 207 V C 2.328 178.342 176.094 -0.132 0.000 1.065 207 V CA 1.223 63.459 62.300 -0.107 0.000 1.086 207 V CB -0.500 31.271 31.823 -0.086 0.000 0.700 207 V HN 0.343 nan 8.190 nan 0.000 0.467 208 E N 0.730 120.845 120.200 -0.142 0.000 2.028 208 E HA -0.165 4.185 4.350 0.000 0.000 0.191 208 E C 2.228 178.695 176.600 -0.222 0.000 0.988 208 E CA 1.025 57.338 56.400 -0.145 0.000 0.799 208 E CB -0.263 29.366 29.700 -0.120 0.000 0.755 208 E HN 0.541 nan 8.360 nan 0.000 0.447 209 K N 0.301 120.482 120.400 -0.365 0.000 2.286 209 K HA -0.109 4.211 4.320 0.000 0.000 0.203 209 K C 2.156 178.419 176.600 -0.563 0.000 1.045 209 K CA 0.832 56.723 56.287 -0.659 0.000 0.935 209 K CB -0.030 31.709 32.500 -1.267 0.000 0.737 209 K HN 0.186 nan 8.250 nan 0.000 0.460 210 I N 0.386 120.776 120.570 -0.300 0.000 2.556 210 I HA -0.194 3.976 4.170 0.000 0.000 0.251 210 I C 2.404 178.469 176.117 -0.086 0.000 1.105 210 I CA 0.745 61.998 61.300 -0.079 0.000 1.436 210 I CB -0.291 37.691 38.000 -0.031 0.000 1.139 210 I HN 0.142 nan 8.210 nan 0.000 0.438 211 S N 1.234 116.865 115.700 -0.115 0.000 2.387 211 S HA -0.285 4.185 4.470 0.000 0.000 0.230 211 S C 1.987 176.567 174.600 -0.034 0.000 1.035 211 S CA 1.294 59.448 58.200 -0.076 0.000 1.014 211 S CB -0.805 62.368 63.200 -0.045 0.000 0.836 211 S HN 0.393 nan 8.310 nan 0.000 0.466 212 M N 0.899 120.465 119.600 -0.056 0.000 2.623 212 M HA 0.012 4.492 4.480 0.000 0.000 0.258 212 M C 1.098 177.396 176.300 -0.004 0.000 1.067 212 M CA 1.212 56.489 55.300 -0.039 0.000 1.068 212 M CB -0.100 32.451 32.600 -0.083 0.000 1.409 212 M HN 0.098 nan 8.290 nan 0.000 0.504 213 K N -0.551 119.857 120.400 0.013 0.000 2.438 213 K HA 0.320 4.640 4.320 0.000 0.000 0.206 213 K C -0.287 176.340 176.600 0.044 0.000 1.081 213 K CA -0.029 56.287 56.287 0.048 0.000 1.053 213 K CB 0.694 33.252 32.500 0.098 0.000 0.908 213 K HN 0.289 nan 8.250 nan 0.000 0.556 214 I N 2.907 123.499 120.570 0.037 0.000 2.505 214 I HA -0.051 4.120 4.170 0.000 0.000 0.287 214 I C 0.428 176.590 176.117 0.075 0.000 1.104 214 I CA -0.003 61.339 61.300 0.070 0.000 1.387 214 I CB 0.258 38.325 38.000 0.112 0.000 1.404 214 I HN -0.264 nan 8.210 nan 0.000 0.528 215 K N 4.405 124.850 120.400 0.074 0.000 2.219 215 K HA 0.060 4.380 4.320 0.000 0.000 0.258 215 K C 0.237 176.875 176.600 0.062 0.000 1.008 215 K CA -0.096 56.227 56.287 0.059 0.000 0.928 215 K CB 0.242 32.772 32.500 0.050 0.000 0.983 215 K HN 0.330 nan 8.250 nan 0.000 0.484 216 D N 1.571 121.999 120.400 0.047 0.000 2.826 216 D HA -0.019 4.621 4.640 0.000 0.000 0.247 216 D C -0.175 176.148 176.300 0.038 0.000 1.238 216 D CA 0.423 54.448 54.000 0.041 0.000 0.894 216 D CB -0.638 40.180 40.800 0.031 0.000 1.100 216 D HN 0.541 nan 8.370 nan 0.000 0.453 217 N N -2.687 116.042 118.700 0.048 0.000 1.975 217 N HA 0.075 4.815 4.740 0.000 0.000 0.220 217 N C 1.015 176.557 175.510 0.054 0.000 1.413 217 N CA 0.256 53.331 53.050 0.041 0.000 0.722 217 N CB 0.096 38.602 38.487 0.032 0.000 1.151 217 N HN -0.015 nan 8.380 nan 0.000 0.557 218 G N 0.196 109.044 108.800 0.080 0.000 2.213 218 G HA2 -0.203 3.757 3.960 0.000 0.000 0.226 218 G HA3 -0.203 3.757 3.960 0.000 0.000 0.226 218 G C -0.282 174.707 174.900 0.148 0.000 0.992 218 G CA 0.098 45.265 45.100 0.112 0.000 0.632 218 G HN 0.321 nan 8.290 nan 0.000 0.511 219 I N 2.007 122.642 120.570 0.109 0.000 2.428 219 I HA 0.408 4.578 4.170 0.000 0.000 0.289 219 I C 0.469 176.642 176.117 0.092 0.000 1.019 219 I CA -0.636 60.721 61.300 0.095 0.000 1.351 219 I CB 1.101 39.132 38.000 0.053 0.000 1.412 219 I HN 0.043 nan 8.210 nan 0.000 0.513 220 I N 5.959 126.576 120.570 0.079 0.000 2.330 220 I HA 0.391 4.561 4.170 0.000 0.000 0.289 220 I C 1.038 177.177 176.117 0.038 0.000 1.001 220 I CA -0.146 61.177 61.300 0.038 0.000 1.193 220 I CB 0.969 38.952 38.000 -0.029 0.000 1.345 220 I HN 0.898 nan 8.210 nan 0.000 0.461 221 G N 5.882 114.710 108.800 0.047 0.000 3.879 221 G HA2 -0.271 3.689 3.960 0.000 0.000 0.318 221 G HA3 -0.271 3.689 3.960 0.000 0.000 0.318 221 G C -0.140 174.780 174.900 0.033 0.000 1.344 221 G CA 0.570 45.700 45.100 0.049 0.000 1.024 221 G HN 0.822 nan 8.290 nan 0.000 0.681 222 D N -0.419 119.994 120.400 0.022 0.000 2.798 222 D HA 0.510 5.150 4.640 0.000 0.000 0.308 222 D C 1.412 177.695 176.300 -0.029 0.000 1.187 222 D CA -0.127 53.870 54.000 -0.006 0.000 1.033 222 D CB 0.521 41.316 40.800 -0.008 0.000 1.445 222 D HN 0.338 nan 8.370 nan 0.000 0.550 223 I N -0.411 120.072 120.570 -0.145 0.000 2.090 223 I HA -0.210 3.960 4.170 0.000 0.000 0.236 223 I C 2.314 178.378 176.117 -0.089 0.000 1.064 223 I CA 1.296 62.460 61.300 -0.226 0.000 1.324 223 I CB -1.198 36.422 38.000 -0.633 0.000 1.044 223 I HN 0.393 nan 8.210 nan 0.000 0.399 224 Y N 0.570 120.953 120.300 0.138 0.000 2.497 224 Y HA -0.105 4.445 4.550 0.000 0.000 0.292 224 Y C 2.701 178.710 175.900 0.181 0.000 1.137 224 Y CA 1.029 59.259 58.100 0.216 0.000 1.285 224 Y CB -0.984 37.532 38.460 0.093 0.000 0.991 224 Y HN 0.308 nan 8.280 nan 0.000 0.556 225 S N -2.018 113.803 115.700 0.201 0.000 2.548 225 S HA -0.045 4.425 4.470 0.000 0.000 0.215 225 S C 1.751 176.414 174.600 0.104 0.000 0.976 225 S CA 0.700 58.981 58.200 0.135 0.000 0.908 225 S CB -0.440 62.800 63.200 0.067 0.000 0.781 225 S HN 0.311 nan 8.310 nan 0.000 0.519 226 T N 1.593 116.216 114.554 0.115 0.000 2.812 226 T HA 0.091 4.441 4.350 0.000 0.000 0.264 226 T C 1.938 176.677 174.700 0.065 0.000 1.042 226 T CA 1.388 63.540 62.100 0.085 0.000 1.140 226 T CB -0.965 67.968 68.868 0.108 0.000 0.870 226 T HN 0.615 nan 8.240 nan 0.000 0.445 227 G N 1.510 110.356 108.800 0.076 0.000 2.446 227 G HA2 -0.161 3.799 3.960 0.000 0.000 0.217 227 G HA3 -0.161 3.799 3.960 0.000 0.000 0.217 227 G C 1.509 176.391 174.900 -0.029 0.000 1.168 227 G CA 0.539 45.647 45.100 0.014 0.000 0.771 227 G HN 0.424 nan 8.290 nan 0.000 0.551 228 L N 0.606 121.824 121.223 -0.009 0.000 2.012 228 L HA -0.150 4.190 4.340 0.000 0.000 0.210 228 L C 3.459 180.280 176.870 -0.081 0.000 1.073 228 L CA 1.291 56.095 54.840 -0.060 0.000 0.748 228 L CB -0.552 41.523 42.059 0.026 0.000 0.891 228 L HN 0.341 nan 8.230 nan 0.000 0.431 229 A N -0.483 122.304 122.820 -0.055 0.000 1.940 229 A HA -0.250 4.071 4.320 0.000 0.000 0.219 229 A C 2.272 179.740 177.584 -0.192 0.000 1.176 229 A CA 1.806 53.777 52.037 -0.110 0.000 0.631 229 A CB -0.475 18.469 19.000 -0.094 0.000 0.814 229 A HN 0.365 nan 8.150 nan 0.000 0.446 230 M N -0.936 118.594 119.600 -0.116 0.000 2.117 230 M HA -0.235 4.245 4.480 0.000 0.000 0.262 230 M C 2.473 178.736 176.300 -0.062 0.000 1.065 230 M CA 1.679 56.939 55.300 -0.066 0.000 1.114 230 M CB -0.413 32.251 32.600 0.107 0.000 1.361 230 M HN 0.499 nan 8.290 nan 0.000 0.408 231 Q N -0.032 119.719 119.800 -0.082 0.000 2.014 231 Q HA -0.219 4.121 4.340 0.000 0.000 0.207 231 Q C 2.287 178.229 176.000 -0.097 0.000 0.993 231 Q CA 1.895 57.640 55.803 -0.096 0.000 0.850 231 Q CB -0.477 28.154 28.738 -0.178 0.000 0.916 231 Q HN 0.612 nan 8.270 nan 0.000 0.417 232 A N 1.142 123.887 122.820 -0.125 0.000 1.884 232 A HA -0.226 4.094 4.320 0.000 0.000 0.219 232 A C 2.124 179.631 177.584 -0.128 0.000 1.197 232 A CA 1.659 53.627 52.037 -0.116 0.000 0.637 232 A CB -0.942 17.993 19.000 -0.109 0.000 0.827 232 A HN 0.328 nan 8.150 nan 0.000 0.450 233 L N 0.252 121.346 121.223 -0.215 0.000 2.141 233 L HA -0.107 4.233 4.340 0.000 0.000 0.209 233 L C 2.323 179.172 176.870 -0.035 0.000 1.094 233 L CA 1.354 56.046 54.840 -0.247 0.000 0.763 233 L CB -0.256 41.364 42.059 -0.731 0.000 0.908 233 L HN 0.574 nan 8.230 nan 0.000 0.437 234 S N -2.399 113.320 115.700 0.032 0.000 2.710 234 S HA 0.133 4.603 4.470 0.000 0.000 0.224 234 S C 0.954 175.581 174.600 0.044 0.000 0.948 234 S CA -0.176 58.094 58.200 0.116 0.000 0.949 234 S CB 0.707 64.002 63.200 0.158 0.000 0.778 234 S HN 0.141 nan 8.310 nan 0.000 0.498 235 V N 0.829 120.744 119.914 0.002 0.000 3.180 235 V HA 0.111 4.231 4.120 0.000 0.000 0.246 235 V C 0.634 176.704 176.094 -0.039 0.000 1.545 235 V CA 0.886 63.177 62.300 -0.014 0.000 1.138 235 V CB 0.335 32.142 31.823 -0.026 0.000 0.978 235 V HN 0.704 nan 8.190 nan 0.000 0.437 236 T N 0.425 114.943 114.554 -0.061 0.000 2.932 236 T HA 0.136 4.486 4.350 0.000 0.000 0.312 236 T C -1.359 173.278 174.700 -0.105 0.000 1.071 236 T CA -0.647 61.390 62.100 -0.104 0.000 1.128 236 T CB 0.685 69.493 68.868 -0.100 0.000 0.984 236 T HN 0.148 nan 8.240 nan 0.000 0.549 237 P HA 0.039 nan 4.420 nan 0.000 0.217 237 P C 0.286 177.537 177.300 -0.080 0.000 1.150 237 P CA 0.910 63.914 63.100 -0.159 0.000 0.832 237 P CB 0.167 31.618 31.700 -0.415 0.000 0.787 238 E N -0.249 119.895 120.200 -0.093 0.000 2.114 238 E HA 0.323 4.673 4.350 0.000 0.000 0.266 238 E C -2.429 174.153 176.600 -0.029 0.000 0.896 238 E CA -2.801 53.575 56.400 -0.040 0.000 0.750 238 E CB 0.425 30.103 29.700 -0.036 0.000 1.121 238 E HN 0.010 nan 8.360 nan 0.000 0.413 239 P HA 0.069 nan 4.420 nan 0.000 0.271 239 P C -0.842 176.462 177.300 0.007 0.000 1.233 239 P CA -0.349 62.760 63.100 0.015 0.000 0.789 239 P CB 0.659 32.387 31.700 0.047 0.000 0.951 240 S N 0.215 115.922 115.700 0.012 0.000 2.592 240 S HA 0.187 4.658 4.470 0.000 0.000 0.271 240 S C 0.969 175.579 174.600 0.018 0.000 1.326 240 S CA -0.467 57.734 58.200 0.001 0.000 1.024 240 S CB 0.766 63.962 63.200 -0.007 0.000 0.921 240 S HN 0.265 nan 8.310 nan 0.000 0.527 241 K N 1.319 121.722 120.400 0.006 0.000 1.969 241 K HA -0.133 4.187 4.320 0.000 0.000 0.223 241 K C 0.834 177.449 176.600 0.025 0.000 1.048 241 K CA 1.348 57.642 56.287 0.011 0.000 0.983 241 K CB -0.346 32.156 32.500 0.002 0.000 0.738 241 K HN 0.657 nan 8.250 nan 0.000 0.446 242 K N 2.945 123.360 120.400 0.026 0.000 2.402 242 K HA -0.103 4.217 4.320 0.000 0.000 0.279 242 K C -0.417 176.226 176.600 0.071 0.000 1.082 242 K CA 0.158 56.470 56.287 0.041 0.000 1.080 242 K CB 0.177 32.700 32.500 0.038 0.000 0.899 242 K HN 0.151 nan 8.250 nan 0.000 0.469 243 E N 4.739 124.983 120.200 0.073 0.000 2.376 243 E HA -0.092 4.258 4.350 0.000 0.000 0.266 243 E C -0.925 175.773 176.600 0.164 0.000 1.009 243 E CA -0.589 55.873 56.400 0.103 0.000 0.902 243 E CB 0.457 30.193 29.700 0.061 0.000 0.972 243 E HN 0.480 nan 8.360 nan 0.000 0.439 244 W N 5.864 127.162 121.300 -0.003 0.000 2.304 244 W HA 0.128 4.788 4.660 0.000 0.000 0.313 244 W C -0.164 176.356 176.519 0.001 0.000 1.323 244 W CA -0.834 56.511 57.345 -0.000 0.000 1.223 244 W CB 0.356 29.816 29.460 -0.000 0.000 1.237 244 W HN 0.455 nan 8.180 nan 0.000 0.535 245 N N 6.275 124.811 118.700 -0.272 0.000 3.050 245 N HA -0.063 4.677 4.740 0.000 0.000 0.289 245 N C 1.367 176.422 175.510 -0.758 0.000 1.209 245 N CA 0.070 52.889 53.050 -0.386 0.000 1.154 245 N CB -0.444 37.954 38.487 -0.148 0.000 1.444 245 N HN 0.660 nan 8.380 nan 0.000 0.529 246 c N 2.829 120.746 118.600 -1.138 0.000 2.393 246 c HA -0.144 4.426 4.570 0.000 0.000 0.276 246 c C 2.558 176.300 174.090 -0.581 0.000 1.215 246 c CA 1.263 56.778 56.329 -1.357 0.000 1.743 246 c CB -0.647 41.186 42.510 -1.128 0.000 2.044 246 c HN 0.787 nan 8.230 nan 0.000 0.464 247 K N 0.650 120.828 120.400 -0.369 0.000 2.074 247 K HA -0.256 4.065 4.320 0.000 0.000 0.209 247 K C 2.322 178.837 176.600 -0.142 0.000 1.048 247 K CA 2.071 58.239 56.287 -0.199 0.000 0.926 247 K CB -0.371 32.042 32.500 -0.144 0.000 0.713 247 K HN 0.636 nan 8.250 nan 0.000 0.444 248 K N -0.269 120.040 120.400 -0.150 0.000 2.009 248 K HA -0.151 4.169 4.320 0.000 0.000 0.210 248 K C 1.869 178.453 176.600 -0.025 0.000 1.049 248 K CA 2.186 58.430 56.287 -0.071 0.000 0.929 248 K CB -0.217 32.249 32.500 -0.057 0.000 0.714 248 K HN 0.190 nan 8.250 nan 0.000 0.440 249 T N -0.142 114.402 114.554 -0.017 0.000 2.684 249 T HA -0.162 4.188 4.350 0.000 0.000 0.267 249 T C 1.902 176.650 174.700 0.080 0.000 1.036 249 T CA 1.970 64.133 62.100 0.106 0.000 1.148 249 T CB -0.571 68.482 68.868 0.308 0.000 0.863 249 T HN 0.385 nan 8.240 nan 0.000 0.436 250 T N 1.136 115.705 114.554 0.024 0.000 2.881 250 T HA -0.127 4.223 4.350 0.000 0.000 0.270 250 T C 1.717 176.431 174.700 0.023 0.000 1.068 250 T CA 1.085 63.201 62.100 0.027 0.000 1.131 250 T CB -0.474 68.388 68.868 -0.010 0.000 0.871 250 T HN 0.303 nan 8.240 nan 0.000 0.479 251 D N 0.143 120.548 120.400 0.009 0.000 2.162 251 D HA -0.022 4.618 4.640 0.000 0.000 0.203 251 D C 2.083 178.404 176.300 0.036 0.000 0.967 251 D CA 0.619 54.628 54.000 0.015 0.000 0.840 251 D CB -0.098 40.701 40.800 -0.001 0.000 0.972 251 D HN 0.330 nan 8.370 nan 0.000 0.482 252 M N 1.140 120.766 119.600 0.044 0.000 2.086 252 M HA -0.156 4.325 4.480 0.000 0.000 0.261 252 M C 1.961 178.312 176.300 0.084 0.000 1.067 252 M CA 1.039 56.373 55.300 0.057 0.000 1.116 252 M CB -0.511 32.126 32.600 0.061 0.000 1.348 252 M HN -0.057 nan 8.290 nan 0.000 0.407 253 I N 0.603 121.237 120.570 0.107 0.000 2.264 253 I HA -0.303 3.867 4.170 0.000 0.000 0.248 253 I C 2.463 178.676 176.117 0.160 0.000 1.111 253 I CA 1.159 62.557 61.300 0.163 0.000 1.382 253 I CB -1.155 36.925 38.000 0.133 0.000 1.060 253 I HN 0.353 nan 8.210 nan 0.000 0.418 254 L N 0.213 121.494 121.223 0.098 0.000 2.005 254 L HA -0.230 4.111 4.340 0.000 0.000 0.207 254 L C 2.311 179.234 176.870 0.089 0.000 1.072 254 L CA 1.282 56.172 54.840 0.084 0.000 0.744 254 L CB -0.618 41.471 42.059 0.051 0.000 0.895 254 L HN 0.239 nan 8.230 nan 0.000 0.433 255 N N -0.064 118.678 118.700 0.070 0.000 2.205 255 N HA -0.236 4.504 4.740 0.000 0.000 0.186 255 N C 1.722 177.275 175.510 0.071 0.000 1.015 255 N CA 1.129 54.214 53.050 0.058 0.000 0.862 255 N CB -0.080 38.431 38.487 0.040 0.000 0.986 255 N HN 0.236 nan 8.380 nan 0.000 0.429 256 E N 0.056 120.312 120.200 0.093 0.000 2.478 256 E HA 0.074 4.424 4.350 0.000 0.000 0.198 256 E C 1.651 178.333 176.600 0.138 0.000 1.046 256 E CA 0.313 56.763 56.400 0.084 0.000 0.870 256 E CB -0.025 29.728 29.700 0.089 0.000 0.818 256 E HN 0.413 nan 8.360 nan 0.000 0.527 257 I N -0.533 120.157 120.570 0.200 0.000 2.731 257 I HA -0.083 4.088 4.170 0.000 0.000 0.260 257 I C 1.983 178.187 176.117 0.145 0.000 1.138 257 I CA 0.318 61.767 61.300 0.248 0.000 1.461 257 I CB 0.022 38.163 38.000 0.235 0.000 1.128 257 I HN -0.051 nan 8.210 nan 0.000 0.438 258 K N 0.656 121.116 120.400 0.099 0.000 2.160 258 K HA -0.200 4.120 4.320 0.000 0.000 0.206 258 K C 1.589 178.222 176.600 0.054 0.000 1.047 258 K CA 1.156 57.482 56.287 0.066 0.000 0.930 258 K CB 0.026 32.555 32.500 0.049 0.000 0.720 258 K HN 0.238 nan 8.250 nan 0.000 0.450 259 Q N -0.738 119.094 119.800 0.052 0.000 2.415 259 Q HA 0.078 4.418 4.340 0.000 0.000 0.206 259 Q C 0.985 177.006 176.000 0.034 0.000 0.946 259 Q CA 0.803 56.624 55.803 0.030 0.000 0.951 259 Q CB 0.706 29.452 28.738 0.013 0.000 1.026 259 Q HN 0.508 nan 8.270 nan 0.000 0.510 260 G N 1.483 110.323 108.800 0.067 0.000 2.155 260 G HA2 -0.323 3.637 3.960 0.000 0.000 0.257 260 G HA3 -0.323 3.637 3.960 0.000 0.000 0.257 260 G C 0.979 175.968 174.900 0.150 0.000 0.983 260 G CA 0.655 45.814 45.100 0.099 0.000 0.676 260 G HN 0.239 nan 8.290 nan 0.000 0.528 261 K N -0.642 119.772 120.400 0.024 0.000 2.283 261 K HA 0.071 4.391 4.320 0.000 0.000 0.202 261 K C 0.702 177.182 176.600 -0.201 0.000 1.048 261 K CA 0.639 56.855 56.287 -0.118 0.000 0.948 261 K CB -0.094 32.159 32.500 -0.411 0.000 0.742 261 K HN 0.467 nan 8.250 nan 0.000 0.458 262 F N 1.991 122.069 119.950 0.213 0.000 2.578 262 F HA 0.140 4.668 4.527 0.000 0.000 0.314 262 F C 1.583 177.460 175.800 0.129 0.000 1.225 262 F CA -0.733 57.361 58.000 0.157 0.000 1.215 262 F CB -0.160 38.918 39.000 0.129 0.000 1.448 262 F HN 0.123 nan 8.300 nan 0.000 0.548 263 H N -1.838 117.354 119.070 0.203 0.000 2.516 263 H HA 0.115 4.671 4.556 0.000 0.000 0.284 263 H C 0.488 175.879 175.328 0.105 0.000 0.999 263 H CA 0.050 56.176 56.048 0.129 0.000 1.303 263 H CB -0.047 29.762 29.762 0.078 0.000 1.452 263 H HN 0.181 nan 8.280 nan 0.000 0.530 264 N N 4.237 122.777 118.700 -0.267 0.000 2.438 264 N HA -0.004 4.736 4.740 0.000 0.000 0.267 264 N C -1.476 173.970 175.510 -0.107 0.000 1.222 264 N CA -1.559 51.401 53.050 -0.150 0.000 0.930 264 N CB 1.365 39.759 38.487 -0.156 0.000 1.083 264 N HN 0.136 nan 8.380 nan 0.000 0.476 265 P HA -0.183 nan 4.420 nan 0.000 0.221 265 P C 1.351 178.511 177.300 -0.234 0.000 1.145 265 P CA 0.929 63.960 63.100 -0.115 0.000 0.795 265 P CB 0.276 31.925 31.700 -0.085 0.000 0.775 266 M N 1.483 120.817 119.600 -0.443 0.000 2.132 266 M HA -0.106 4.374 4.480 0.000 0.000 0.263 266 M C 2.209 178.115 176.300 -0.657 0.000 1.065 266 M CA 2.274 57.134 55.300 -0.734 0.000 1.122 266 M CB -1.213 30.526 32.600 -1.435 0.000 1.365 266 M HN -0.045 nan 8.290 nan 0.000 0.411 267 S N -0.209 115.157 115.700 -0.556 0.000 2.423 267 S HA -0.083 4.387 4.470 0.000 0.000 0.231 267 S C 1.900 176.522 174.600 0.037 0.000 1.014 267 S CA 1.250 59.463 58.200 0.023 0.000 0.965 267 S CB -1.087 62.432 63.200 0.532 0.000 0.785 267 S HN 0.636 nan 8.310 nan 0.000 0.495 268 I N 2.142 122.685 120.570 -0.045 0.000 2.233 268 I HA -0.064 4.106 4.170 0.000 0.000 0.243 268 I C 3.118 179.163 176.117 -0.120 0.000 1.093 268 I CA 1.041 62.282 61.300 -0.100 0.000 1.380 268 I CB -0.779 37.196 38.000 -0.042 0.000 1.067 268 I HN 0.415 nan 8.210 nan 0.000 0.413 269 A N 0.395 123.145 122.820 -0.116 0.000 1.986 269 A HA -0.246 4.074 4.320 0.000 0.000 0.220 269 A C 2.178 179.748 177.584 -0.024 0.000 1.171 269 A CA 1.617 53.606 52.037 -0.080 0.000 0.640 269 A CB -0.553 18.382 19.000 -0.109 0.000 0.811 269 A HN 0.564 nan 8.150 nan 0.000 0.451 270 Q N -0.900 118.882 119.800 -0.029 0.000 2.425 270 Q HA 0.121 4.462 4.340 0.000 0.000 0.204 270 Q C 1.604 177.576 176.000 -0.046 0.000 0.933 270 Q CA 1.012 56.828 55.803 0.020 0.000 0.939 270 Q CB -0.021 28.789 28.738 0.119 0.000 1.044 270 Q HN 0.960 nan 8.270 nan 0.000 0.513 271 I N -3.414 117.079 120.570 -0.128 0.000 3.790 271 I HA -0.005 4.165 4.170 0.000 0.000 0.305 271 I C 2.060 178.094 176.117 -0.138 0.000 1.253 271 I CA -0.151 61.047 61.300 -0.170 0.000 1.355 271 I CB -0.210 37.594 38.000 -0.326 0.000 1.137 271 I HN -0.002 nan 8.210 nan 0.000 0.435 272 L N 2.320 123.466 121.223 -0.128 0.000 2.034 272 L HA -0.175 4.165 4.340 0.000 0.000 0.217 272 L C -0.203 176.632 176.870 -0.059 0.000 1.077 272 L CA 2.570 57.357 54.840 -0.088 0.000 0.769 272 L CB -1.210 40.803 42.059 -0.076 0.000 0.890 272 L HN 0.212 nan 8.230 nan 0.000 0.435 273 P HA -0.125 nan 4.420 nan 0.000 0.215 273 P C 1.701 178.981 177.300 -0.033 0.000 1.157 273 P CA 1.787 64.872 63.100 -0.025 0.000 0.868 273 P CB 0.047 31.738 31.700 -0.015 0.000 0.788 274 S N -0.127 115.546 115.700 -0.046 0.000 2.356 274 S HA -0.127 4.343 4.470 0.000 0.000 0.223 274 S C 1.935 176.529 174.600 -0.009 0.000 1.032 274 S CA 1.184 59.372 58.200 -0.020 0.000 1.005 274 S CB -1.444 61.748 63.200 -0.012 0.000 0.867 274 S HN 0.105 nan 8.310 nan 0.000 0.449 275 L N 0.809 122.017 121.223 -0.025 0.000 2.189 275 L HA -0.101 4.240 4.340 0.000 0.000 0.214 275 L C 1.950 178.813 176.870 -0.011 0.000 1.097 275 L CA 0.987 55.815 54.840 -0.019 0.000 0.764 275 L CB -0.409 41.627 42.059 -0.038 0.000 0.900 275 L HN 0.171 nan 8.230 nan 0.000 0.436 276 K N 0.218 120.608 120.400 -0.016 0.000 2.387 276 K HA 0.179 4.499 4.320 0.000 0.000 0.198 276 K C 0.944 177.543 176.600 -0.002 0.000 1.022 276 K CA 0.640 56.921 56.287 -0.010 0.000 1.128 276 K CB 0.374 32.861 32.500 -0.022 0.000 0.853 276 K HN 0.304 nan 8.250 nan 0.000 0.523 277 G N 2.564 111.364 108.800 0.001 0.000 2.272 277 G HA2 -0.238 3.722 3.960 0.000 0.000 0.280 277 G HA3 -0.238 3.722 3.960 0.000 0.000 0.280 277 G C -0.196 174.709 174.900 0.009 0.000 1.067 277 G CA 0.350 45.455 45.100 0.009 0.000 0.902 277 G HN 0.128 nan 8.290 nan 0.000 0.500 278 K N -0.632 119.770 120.400 0.003 0.000 2.466 278 K HA 0.872 5.193 4.320 0.000 0.000 0.260 278 K C 0.171 176.767 176.600 -0.007 0.000 1.011 278 K CA 0.010 56.301 56.287 0.006 0.000 0.871 278 K CB 1.864 34.372 32.500 0.013 0.000 1.404 278 K HN 0.640 nan 8.250 nan 0.000 0.450 279 T N -2.710 111.848 114.554 0.007 0.000 2.864 279 T HA 0.331 4.682 4.350 0.000 0.000 0.299 279 T C 0.491 175.248 174.700 0.094 0.000 1.166 279 T CA -0.612 61.473 62.100 -0.024 0.000 1.007 279 T CB 0.422 69.271 68.868 -0.033 0.000 1.219 279 T HN 0.340 nan 8.240 nan 0.000 0.506 280 Y N 0.241 120.520 120.300 -0.035 0.000 2.556 280 Y HA 0.066 4.617 4.550 0.000 0.000 0.290 280 Y C 2.047 177.921 175.900 -0.044 0.000 1.149 280 Y CA 0.017 58.091 58.100 -0.044 0.000 1.329 280 Y CB -1.017 37.410 38.460 -0.054 0.000 0.975 280 Y HN 0.541 nan 8.280 nan 0.000 0.561 281 L N -0.411 120.877 121.223 0.108 0.000 2.376 281 L HA -0.138 4.202 4.340 0.000 0.000 0.219 281 L C 1.048 177.937 176.870 0.032 0.000 1.133 281 L CA 0.976 55.844 54.840 0.046 0.000 0.816 281 L CB -0.133 41.938 42.059 0.021 0.000 0.933 281 L HN 0.085 nan 8.230 nan 0.000 0.449 282 D N -1.249 119.176 120.400 0.042 0.000 2.340 282 D HA -0.004 4.637 4.640 0.000 0.000 0.217 282 D C 2.040 178.350 176.300 0.017 0.000 1.081 282 D CA 0.254 54.269 54.000 0.025 0.000 0.842 282 D CB 0.734 41.550 40.800 0.026 0.000 0.934 282 D HN 0.065 nan 8.370 nan 0.000 0.511 283 V N 1.831 121.755 119.914 0.016 0.000 2.287 283 V HA -0.177 3.943 4.120 0.000 0.000 0.248 283 V C -0.640 175.444 176.094 -0.017 0.000 1.053 283 V CA 1.798 64.092 62.300 -0.010 0.000 1.027 283 V CB -0.934 30.867 31.823 -0.037 0.000 0.646 283 V HN 0.118 nan 8.190 nan 0.000 0.447 284 P HA -0.133 nan 4.420 nan 0.000 0.223 284 P C 1.239 178.533 177.300 -0.011 0.000 1.144 284 P CA 1.073 64.164 63.100 -0.016 0.000 0.783 284 P CB -0.015 31.676 31.700 -0.015 0.000 0.771 285 Q N -1.538 118.259 119.800 -0.005 0.000 2.360 285 Q HA 0.079 4.419 4.340 0.000 0.000 0.202 285 Q C 0.148 176.146 176.000 -0.003 0.000 0.915 285 Q CA -0.010 55.792 55.803 -0.003 0.000 0.943 285 Q CB -0.372 28.367 28.738 0.002 0.000 1.064 285 Q HN 0.041 nan 8.270 nan 0.000 0.511 286 V N 1.691 121.601 119.914 -0.006 0.000 2.720 286 V HA -0.063 4.057 4.120 0.000 0.000 0.307 286 V C 0.649 176.741 176.094 -0.004 0.000 1.071 286 V CA 0.555 62.852 62.300 -0.005 0.000 1.199 286 V CB 0.535 32.349 31.823 -0.014 0.000 0.900 286 V HN 0.198 nan 8.190 nan 0.000 0.494 287 T N 4.159 118.713 114.554 0.001 0.000 2.934 287 T HA 0.437 4.787 4.350 0.000 0.000 0.283 287 T C -0.300 174.402 174.700 0.002 0.000 1.005 287 T CA -0.301 61.799 62.100 -0.001 0.000 1.041 287 T CB 1.091 69.957 68.868 -0.004 0.000 1.042 287 T HN 0.781 nan 8.240 nan 0.000 0.505 288 c N 2.020 120.618 118.600 -0.003 0.000 2.369 288 c HA 0.725 5.296 4.570 0.000 0.000 0.322 288 c C 0.653 174.740 174.090 -0.005 0.000 1.258 288 c CA -0.584 55.744 56.329 -0.002 0.000 1.487 288 c CB 0.439 42.945 42.510 -0.007 0.000 2.165 288 c HN 1.067 nan 8.230 nan 0.000 0.483 289 S N 3.338 119.039 115.700 0.002 0.000 3.926 289 S HA -0.085 4.385 4.470 0.000 0.000 0.478 289 S C -1.299 173.274 174.600 -0.046 0.000 0.830 289 S CA 0.109 58.304 58.200 -0.008 0.000 1.318 289 S CB -0.365 62.830 63.200 -0.008 0.000 0.848 289 S HN 0.828 nan 8.310 nan 0.000 0.628 290 P HA 0.147 nan 4.420 nan 0.000 0.217 290 P C -0.092 177.068 177.300 -0.233 0.000 1.151 290 P CA 1.220 64.187 63.100 -0.222 0.000 0.828 290 P CB 0.042 31.463 31.700 -0.464 0.000 0.788 291 D N -1.968 118.322 120.400 -0.184 0.000 3.114 291 D HA -0.105 4.535 4.640 0.000 0.000 0.253 291 D C -0.393 175.859 176.300 -0.080 0.000 1.046 291 D CA 0.340 54.292 54.000 -0.080 0.000 0.897 291 D CB -1.926 38.841 40.800 -0.055 0.000 1.018 291 D HN 0.359 nan 8.370 nan 0.000 0.425 292 H N 0.605 119.699 119.070 0.040 0.000 2.745 292 H HA 0.179 4.735 4.556 0.000 0.000 0.373 292 H C 1.236 176.632 175.328 0.113 0.000 1.226 292 H CA 0.357 56.455 56.048 0.083 0.000 1.435 292 H CB 0.754 30.577 29.762 0.102 0.000 1.461 292 H HN 0.420 nan 8.280 nan 0.000 0.616 293 E N 0.110 120.485 120.200 0.292 0.000 2.331 293 E HA 0.294 4.644 4.350 0.000 0.000 0.272 293 E C -0.271 176.389 176.600 0.101 0.000 1.036 293 E CA -0.917 55.580 56.400 0.161 0.000 0.864 293 E CB 1.074 30.851 29.700 0.128 0.000 1.035 293 E HN 0.309 nan 8.360 nan 0.000 0.408 294 V N 0.849 120.772 119.914 0.015 0.000 2.446 294 V HA 0.037 4.157 4.120 0.000 0.000 0.276 294 V C 0.032 176.037 176.094 -0.149 0.000 1.030 294 V CA -0.697 61.562 62.300 -0.069 0.000 1.033 294 V CB 0.532 32.332 31.823 -0.039 0.000 0.993 294 V HN 0.744 nan 8.190 nan 0.000 0.477 295 Q N 7.118 126.720 119.800 -0.329 0.000 2.324 295 Q HA 0.414 4.754 4.340 0.000 0.000 0.257 295 Q C -2.245 173.647 176.000 -0.181 0.000 1.080 295 Q CA -1.278 54.336 55.803 -0.315 0.000 0.907 295 Q CB 0.462 28.868 28.738 -0.554 0.000 1.274 295 Q HN 0.774 nan 8.270 nan 0.000 0.434 296 P HA -0.013 nan 4.420 nan 0.000 0.267 296 P C -0.738 176.524 177.300 -0.063 0.000 1.201 296 P CA 0.053 63.112 63.100 -0.069 0.000 0.775 296 P CB 0.375 32.047 31.700 -0.046 0.000 0.854 297 T N 2.413 116.939 114.554 -0.047 0.000 2.934 297 T HA 0.101 4.451 4.350 0.000 0.000 0.306 297 T C 0.518 175.200 174.700 -0.029 0.000 1.042 297 T CA 0.366 62.444 62.100 -0.036 0.000 1.145 297 T CB -0.187 68.665 68.868 -0.026 0.000 0.982 297 T HN 0.246 nan 8.240 nan 0.000 0.544 298 L N 3.932 125.140 121.223 -0.025 0.000 2.725 298 L HA 0.274 4.614 4.340 0.000 0.000 0.270 298 L C -1.611 175.253 176.870 -0.010 0.000 1.422 298 L CA -1.424 53.406 54.840 -0.017 0.000 0.770 298 L CB 0.084 42.133 42.059 -0.017 0.000 1.081 298 L HN 0.568 nan 8.230 nan 0.000 0.527 309 A N 1.089 123.905 122.820 -0.007 0.000 0.895 309 A HA 0.450 4.770 4.320 0.000 0.000 0.184 309 A C -0.564 177.015 177.584 -0.008 0.000 1.103 309 A CA -0.477 51.555 52.037 -0.008 0.000 0.872 309 A CB -0.558 18.435 19.000 -0.012 0.000 0.421 309 A HN 0.667 nan 8.150 nan 0.000 0.445 310 S N 2.876 118.574 115.700 -0.003 0.000 2.481 310 S HA 0.210 4.680 4.470 0.000 0.000 0.282 310 S C 0.870 175.465 174.600 -0.009 0.000 1.243 310 S CA -0.025 58.173 58.200 -0.003 0.000 1.078 310 S CB -0.107 63.096 63.200 0.005 0.000 0.916 310 S HN 0.977 nan 8.310 nan 0.000 0.495 311 N N 5.072 123.762 118.700 -0.016 0.000 2.407 311 N HA 0.029 4.770 4.740 0.000 0.000 0.250 311 N C -0.206 175.282 175.510 -0.037 0.000 1.236 311 N CA 0.332 53.365 53.050 -0.028 0.000 0.879 311 N CB 0.331 38.801 38.487 -0.029 0.000 1.088 311 N HN 0.503 nan 8.380 nan 0.000 0.450 312 I N -0.017 120.519 120.570 -0.056 0.000 3.062 312 I HA 0.328 4.498 4.170 0.000 0.000 0.316 312 I C 0.843 176.884 176.117 -0.126 0.000 1.041 312 I CA -1.098 60.149 61.300 -0.088 0.000 1.069 312 I CB 1.621 39.566 38.000 -0.092 0.000 1.300 312 I HN 0.595 nan 8.210 nan 0.000 0.518 313 T N 0.750 115.170 114.554 -0.223 0.000 2.829 313 T HA 0.705 5.055 4.350 0.000 0.000 0.280 313 T C -0.943 173.616 174.700 -0.235 0.000 0.999 313 T CA -0.563 61.411 62.100 -0.210 0.000 0.983 313 T CB 1.594 70.362 68.868 -0.167 0.000 0.968 313 T HN 0.353 nan 8.240 nan 0.000 0.446 314 V N 4.698 124.539 119.914 -0.121 0.000 2.709 314 V HA 0.494 4.614 4.120 0.000 0.000 0.308 314 V C -0.364 175.743 176.094 0.020 0.000 1.062 314 V CA -1.055 61.203 62.300 -0.070 0.000 0.901 314 V CB 1.922 33.691 31.823 -0.091 0.000 1.003 314 V HN 0.933 nan 8.190 nan 0.000 0.425 315 I N 5.267 125.900 120.570 0.105 0.000 2.312 315 I HA 0.324 4.494 4.170 0.000 0.000 0.291 315 I C -1.044 175.261 176.117 0.312 0.000 1.031 315 I CA -0.414 61.009 61.300 0.204 0.000 1.293 315 I CB 0.539 38.685 38.000 0.245 0.000 1.403 315 I HN 0.576 nan 8.210 nan 0.000 0.484 316 Y N 6.409 126.762 120.300 0.089 0.000 2.447 316 Y HA 0.416 4.967 4.550 0.000 0.000 0.325 316 Y C -0.168 175.830 175.900 0.163 0.000 0.976 316 Y CA -0.953 57.191 58.100 0.073 0.000 1.280 316 Y CB 0.932 39.415 38.460 0.037 0.000 1.104 316 Y HN 0.553 nan 8.280 nan 0.000 0.486 317 T N 7.350 121.750 114.554 -0.257 0.000 2.909 317 T HA 0.522 4.872 4.350 0.000 0.000 0.289 317 T C -0.158 174.160 174.700 -0.637 0.000 1.005 317 T CA -0.391 61.504 62.100 -0.342 0.000 1.084 317 T CB 0.668 69.361 68.868 -0.293 0.000 0.975 317 T HN 0.603 nan 8.240 nan 0.000 0.509 318 I N 0.511 120.751 120.570 -0.550 0.000 2.503 318 I HA 0.606 4.776 4.170 0.000 0.000 0.282 318 I C -1.160 174.765 176.117 -0.319 0.000 1.059 318 I CA -0.924 60.030 61.300 -0.576 0.000 1.081 318 I CB 1.445 38.940 38.000 -0.841 0.000 1.210 318 I HN 0.361 nan 8.210 nan 0.000 0.450 319 N N 4.851 123.480 118.700 -0.117 0.000 2.407 319 N HA 0.386 5.126 4.740 0.000 0.000 0.277 319 N C -1.427 174.190 175.510 0.179 0.000 0.995 319 N CA -0.331 52.729 53.050 0.016 0.000 0.903 319 N CB 1.486 39.945 38.487 -0.047 0.000 1.218 319 N HN 0.734 nan 8.380 nan 0.000 0.487 320 N N 2.175 120.960 118.700 0.142 0.000 2.417 320 N HA 0.240 4.980 4.740 0.000 0.000 0.274 320 N C -1.049 174.486 175.510 0.043 0.000 0.987 320 N CA -0.346 52.747 53.050 0.073 0.000 0.912 320 N CB 0.858 39.357 38.487 0.020 0.000 1.177 320 N HN 0.689 nan 8.380 nan 0.000 0.490 321 Q N 3.020 122.835 119.800 0.025 0.000 2.129 321 Q HA 0.367 4.707 4.340 0.000 0.000 0.274 321 Q C -0.042 175.953 176.000 -0.009 0.000 0.854 321 Q CA -0.202 55.610 55.803 0.014 0.000 1.123 321 Q CB 0.691 29.445 28.738 0.027 0.000 1.226 321 Q HN 0.509 nan 8.270 nan 0.000 0.454 322 L N -0.960 120.261 121.223 -0.004 0.000 2.860 322 L HA 0.394 4.734 4.340 0.000 0.000 0.251 322 L C -0.131 176.729 176.870 -0.016 0.000 1.041 322 L CA -0.193 54.643 54.840 -0.007 0.000 0.985 322 L CB 1.025 43.097 42.059 0.023 0.000 1.656 322 L HN 0.039 nan 8.230 nan 0.000 0.526 323 R N 1.281 121.763 120.500 -0.030 0.000 2.202 323 R HA 0.483 4.823 4.340 0.000 0.000 0.334 323 R C 0.365 176.622 176.300 -0.071 0.000 1.036 323 R CA 0.577 56.632 56.100 -0.074 0.000 0.878 323 R CB 0.202 30.400 30.300 -0.171 0.000 1.067 323 R HN 0.367 nan 8.270 nan 0.000 0.457 324 G N 1.708 110.472 108.800 -0.060 0.000 2.598 324 G HA2 -0.319 3.641 3.960 0.000 0.000 0.269 324 G HA3 -0.319 3.641 3.960 0.000 0.000 0.269 324 G C -0.210 174.667 174.900 -0.038 0.000 1.289 324 G CA 0.054 45.127 45.100 -0.045 0.000 0.926 324 G HN 0.816 nan 8.290 nan 0.000 0.567 325 V N -1.884 118.012 119.914 -0.030 0.000 2.435 325 V HA 0.741 4.861 4.120 0.000 0.000 0.263 325 V C -0.133 175.948 176.094 -0.022 0.000 1.087 325 V CA 0.782 63.067 62.300 -0.025 0.000 1.253 325 V CB 0.649 32.459 31.823 -0.022 0.000 1.462 325 V HN 1.490 nan 8.190 nan 0.000 0.547 326 E N 4.470 124.655 120.200 -0.026 0.000 2.499 326 E HA 0.472 4.823 4.350 0.000 0.000 0.327 326 E C -1.760 174.822 176.600 -0.029 0.000 0.929 326 E CA -0.479 55.907 56.400 -0.023 0.000 0.788 326 E CB 1.244 30.932 29.700 -0.021 0.000 1.452 326 E HN 0.658 nan 8.360 nan 0.000 0.387 327 L N 0.578 121.790 121.223 -0.018 0.000 2.389 327 L HA 0.819 5.159 4.340 0.000 0.000 0.249 327 L C -0.631 176.245 176.870 0.011 0.000 1.083 327 L CA -1.258 53.576 54.840 -0.010 0.000 0.876 327 L CB 1.237 43.292 42.059 -0.006 0.000 1.489 327 L HN 0.477 nan 8.230 nan 0.000 0.412 328 L N -2.010 119.234 121.223 0.036 0.000 2.409 328 L HA 0.651 4.991 4.340 0.000 0.000 0.255 328 L C -0.732 176.225 176.870 0.144 0.000 1.027 328 L CA -0.383 54.486 54.840 0.047 0.000 0.834 328 L CB 2.366 44.409 42.059 -0.027 0.000 1.426 328 L HN 0.694 nan 8.230 nan 0.000 0.411 329 F N -0.580 119.344 119.950 -0.044 0.000 3.087 329 F HA 0.319 4.846 4.527 0.000 0.000 0.371 329 F C 0.207 175.994 175.800 -0.022 0.000 1.144 329 F CA -0.390 57.594 58.000 -0.027 0.000 1.030 329 F CB 0.703 39.700 39.000 -0.004 0.000 1.366 329 F HN 0.514 nan 8.300 nan 0.000 0.522 330 N N 3.829 122.561 118.700 0.053 0.000 2.256 330 N HA -0.068 4.672 4.740 0.000 0.000 0.277 330 N C -0.351 175.206 175.510 0.079 0.000 1.362 330 N CA 0.881 53.967 53.050 0.059 0.000 0.861 330 N CB 0.405 38.908 38.487 0.027 0.000 1.136 330 N HN 0.459 nan 8.380 nan 0.000 0.492 331 E N 0.760 121.035 120.200 0.124 0.000 2.250 331 E HA 0.596 4.946 4.350 0.000 0.000 0.265 331 E C 0.052 176.756 176.600 0.173 0.000 1.033 331 E CA -0.536 55.947 56.400 0.139 0.000 0.888 331 E CB 1.489 31.224 29.700 0.059 0.000 1.151 331 E HN 0.323 nan 8.360 nan 0.000 0.412 332 T N 0.147 114.756 114.554 0.092 0.000 2.769 332 T HA 0.592 4.942 4.350 0.000 0.000 0.306 332 T C -1.680 173.014 174.700 -0.011 0.000 1.400 332 T CA -0.729 61.337 62.100 -0.058 0.000 1.007 332 T CB 0.643 69.236 68.868 -0.458 0.000 1.392 332 T HN 0.383 nan 8.240 nan 0.000 0.500 333 I N 2.416 122.958 120.570 -0.046 0.000 2.647 333 I HA 0.611 4.781 4.170 0.000 0.000 0.295 333 I C -1.091 174.994 176.117 -0.053 0.000 1.078 333 I CA -1.079 60.210 61.300 -0.017 0.000 1.048 333 I CB 2.002 40.004 38.000 0.003 0.000 1.239 333 I HN 0.698 nan 8.210 nan 0.000 0.421 334 N N 3.086 121.754 118.700 -0.055 0.000 2.647 334 N HA 0.703 5.443 4.740 0.000 0.000 0.266 334 N C -0.966 174.501 175.510 -0.073 0.000 1.373 334 N CA -0.819 52.189 53.050 -0.071 0.000 0.807 334 N CB 1.891 40.324 38.487 -0.090 0.000 1.513 334 N HN 0.460 nan 8.380 nan 0.000 0.505 335 V N -2.545 117.329 119.914 -0.067 0.000 2.495 335 V HA 0.884 5.004 4.120 0.000 0.000 0.298 335 V C -0.627 175.428 176.094 -0.065 0.000 1.031 335 V CA -0.581 61.680 62.300 -0.064 0.000 0.871 335 V CB 1.343 33.138 31.823 -0.047 0.000 0.988 335 V HN 0.661 nan 8.190 nan 0.000 0.432 336 S N 2.864 118.523 115.700 -0.069 0.000 2.733 336 S HA 0.483 4.953 4.470 0.000 0.000 0.294 336 S C -0.272 174.294 174.600 -0.057 0.000 1.149 336 S CA -0.711 57.448 58.200 -0.068 0.000 1.034 336 S CB 1.563 64.711 63.200 -0.086 0.000 1.015 336 S HN 1.293 nan 8.310 nan 0.000 0.486 337 V N 2.221 122.107 119.914 -0.046 0.000 2.621 337 V HA 0.110 4.230 4.120 0.000 0.000 0.300 337 V C 0.609 176.680 176.094 -0.040 0.000 1.031 337 V CA -0.084 62.194 62.300 -0.038 0.000 1.210 337 V CB -1.332 30.472 31.823 -0.032 0.000 0.864 337 V HN 1.043 nan 8.190 nan 0.000 0.477 338 K N 2.951 123.331 120.400 -0.033 0.000 1.135 338 K HA -0.195 4.125 4.320 0.000 0.000 0.764 338 K C 0.594 177.170 176.600 -0.039 0.000 1.864 338 K CA 1.032 57.301 56.287 -0.030 0.000 1.361 338 K CB -0.700 31.783 32.500 -0.029 0.000 2.469 338 K HN 0.957 nan 8.250 nan 0.000 0.418 339 S N -0.668 115.012 115.700 -0.034 0.000 2.587 339 S HA 0.385 4.856 4.470 0.000 0.000 0.252 339 S C 1.223 175.788 174.600 -0.058 0.000 1.282 339 S CA 0.635 58.808 58.200 -0.045 0.000 0.977 339 S CB 0.243 63.424 63.200 -0.033 0.000 1.015 339 S HN 1.217 nan 8.310 nan 0.000 0.557 340 G N 0.040 108.796 108.800 -0.073 0.000 2.212 340 G HA2 -0.263 3.697 3.960 0.000 0.000 0.266 340 G HA3 -0.263 3.697 3.960 0.000 0.000 0.266 340 G C 0.261 175.115 174.900 -0.078 0.000 0.978 340 G CA 0.508 45.562 45.100 -0.077 0.000 0.632 340 G HN 0.646 nan 8.290 nan 0.000 0.537 341 S N 0.398 116.051 115.700 -0.078 0.000 2.523 341 S HA 0.546 5.016 4.470 0.000 0.000 0.275 341 S C 0.705 175.245 174.600 -0.099 0.000 1.281 341 S CA -0.001 58.151 58.200 -0.080 0.000 1.050 341 S CB 1.405 64.558 63.200 -0.077 0.000 0.937 341 S HN 1.323 nan 8.310 nan 0.000 0.492 342 V N 3.663 123.521 119.914 -0.093 0.000 2.837 342 V HA 0.443 4.563 4.120 0.000 0.000 0.310 342 V C 1.430 177.455 176.094 -0.115 0.000 1.059 342 V CA -0.789 61.452 62.300 -0.098 0.000 1.004 342 V CB 0.634 32.417 31.823 -0.067 0.000 1.045 342 V HN 0.729 nan 8.190 nan 0.000 0.465 343 L N 2.207 123.367 121.223 -0.104 0.000 2.151 343 L HA -0.173 4.167 4.340 0.000 0.000 0.215 343 L C 1.979 178.683 176.870 -0.276 0.000 1.084 343 L CA 2.147 56.882 54.840 -0.176 0.000 0.764 343 L CB -1.044 40.924 42.059 -0.151 0.000 0.891 343 L HN 0.859 nan 8.230 nan 0.000 0.435 344 L N -1.340 119.749 121.223 -0.225 0.000 2.079 344 L HA -0.152 4.188 4.340 0.000 0.000 0.210 344 L C 2.407 179.182 176.870 -0.158 0.000 1.081 344 L CA 1.787 56.495 54.840 -0.220 0.000 0.752 344 L CB -0.763 41.224 42.059 -0.120 0.000 0.896 344 L HN 0.152 nan 8.230 nan 0.000 0.433 345 V N -1.387 118.454 119.914 -0.122 0.000 2.343 345 V HA -0.279 3.842 4.120 0.000 0.000 0.247 345 V C 2.542 178.559 176.094 -0.129 0.000 1.051 345 V CA 1.593 63.838 62.300 -0.091 0.000 1.036 345 V CB -0.840 30.934 31.823 -0.082 0.000 0.654 345 V HN 0.334 nan 8.190 nan 0.000 0.451 346 V N -0.199 119.594 119.914 -0.200 0.000 2.282 346 V HA -0.279 3.841 4.120 0.000 0.000 0.249 346 V C 2.440 178.338 176.094 -0.327 0.000 1.057 346 V CA 1.879 64.019 62.300 -0.266 0.000 1.032 346 V CB -0.636 30.973 31.823 -0.356 0.000 0.645 346 V HN 0.398 nan 8.190 nan 0.000 0.447 347 L N -0.349 120.621 121.223 -0.421 0.000 1.989 347 L HA -0.221 4.120 4.340 0.000 0.000 0.211 347 L C 2.590 179.461 176.870 0.002 0.000 1.071 347 L CA 2.262 56.842 54.840 -0.434 0.000 0.749 347 L CB -1.080 40.487 42.059 -0.820 0.000 0.890 347 L HN 0.443 nan 8.230 nan 0.000 0.431 348 E N -0.596 119.663 120.200 0.098 0.000 2.110 348 E HA -0.207 4.143 4.350 0.000 0.000 0.193 348 E C 2.140 178.808 176.600 0.113 0.000 0.988 348 E CA 0.935 57.480 56.400 0.242 0.000 0.804 348 E CB 0.163 29.950 29.700 0.144 0.000 0.745 348 E HN 0.376 nan 8.360 nan 0.000 0.458 349 E N 0.055 120.266 120.200 0.018 0.000 2.072 349 E HA -0.129 4.221 4.350 0.000 0.000 0.190 349 E C 2.102 178.688 176.600 -0.023 0.000 0.982 349 E CA 0.825 57.216 56.400 -0.014 0.000 0.803 349 E CB -0.151 29.519 29.700 -0.050 0.000 0.755 349 E HN 0.222 nan 8.360 nan 0.000 0.453 350 A N 1.564 124.356 122.820 -0.046 0.000 1.917 350 A HA -0.301 4.019 4.320 0.000 0.000 0.219 350 A C 2.193 179.806 177.584 0.049 0.000 1.182 350 A CA 2.171 54.160 52.037 -0.079 0.000 0.633 350 A CB -0.744 18.220 19.000 -0.060 0.000 0.819 350 A HN 0.300 nan 8.150 nan 0.000 0.448 351 Q N -0.492 119.421 119.800 0.188 0.000 2.181 351 Q HA -0.219 4.121 4.340 0.000 0.000 0.205 351 Q C 2.226 178.288 176.000 0.102 0.000 0.980 351 Q CA 1.948 57.882 55.803 0.219 0.000 0.862 351 Q CB -0.161 28.722 28.738 0.242 0.000 0.905 351 Q HN 0.704 nan 8.270 nan 0.000 0.429 352 R N -0.097 120.439 120.500 0.060 0.000 2.075 352 R HA -0.059 4.281 4.340 0.000 0.000 0.226 352 R C 2.019 178.328 176.300 0.014 0.000 1.114 352 R CA 1.277 57.393 56.100 0.026 0.000 0.972 352 R CB 0.049 30.358 30.300 0.014 0.000 0.869 352 R HN 0.117 nan 8.270 nan 0.000 0.437 353 K N -0.024 120.374 120.400 -0.003 0.000 2.025 353 K HA -0.103 4.217 4.320 0.000 0.000 0.207 353 K C 0.332 176.930 176.600 -0.003 0.000 1.049 353 K CA 1.171 57.446 56.287 -0.019 0.000 0.933 353 K CB -0.046 32.420 32.500 -0.057 0.000 0.714 353 K HN 0.065 nan 8.250 nan 0.000 0.438 354 N N -0.622 118.085 118.700 0.012 0.000 2.410 354 N HA 0.158 4.898 4.740 0.000 0.000 0.287 354 N C -2.648 172.955 175.510 0.155 0.000 1.044 354 N CA -2.212 50.879 53.050 0.069 0.000 0.881 354 N CB 1.948 40.461 38.487 0.044 0.000 1.405 354 N HN -0.280 nan 8.380 nan 0.000 0.490 355 P HA -0.001 nan 4.420 nan 0.000 0.230 355 P C 1.229 178.608 177.300 0.132 0.000 1.158 355 P CA 0.719 63.884 63.100 0.108 0.000 0.769 355 P CB 0.205 31.944 31.700 0.066 0.000 0.807 356 M N -1.945 117.771 119.600 0.193 0.000 2.349 356 M HA 0.060 4.540 4.480 0.000 0.000 0.266 356 M C 0.637 176.994 176.300 0.095 0.000 1.076 356 M CA 1.444 56.824 55.300 0.134 0.000 1.126 356 M CB -0.207 32.478 32.600 0.142 0.000 1.392 356 M HN -0.225 nan 8.290 nan 0.000 0.440 357 F N 1.112 121.096 119.950 0.057 0.000 2.701 357 F HA 0.227 4.754 4.527 0.000 0.000 0.295 357 F C 0.742 176.636 175.800 0.157 0.000 1.165 357 F CA -0.447 57.613 58.000 0.101 0.000 1.399 357 F CB -0.258 38.835 39.000 0.154 0.000 0.996 357 F HN 0.008 nan 8.300 nan 0.000 0.513 358 K N 1.878 122.403 120.400 0.209 0.000 2.380 358 K HA 0.254 4.574 4.320 0.000 0.000 0.267 358 K C -0.589 176.117 176.600 0.178 0.000 0.990 358 K CA 0.033 56.398 56.287 0.129 0.000 0.946 358 K CB 0.549 33.069 32.500 0.034 0.000 0.937 358 K HN 0.199 nan 8.250 nan 0.000 0.491 359 F N -0.506 119.456 119.950 0.020 0.000 2.668 359 F HA 0.520 5.047 4.527 0.000 0.000 0.309 359 F C -1.602 174.211 175.800 0.021 0.000 1.117 359 F CA -1.087 56.908 58.000 -0.007 0.000 0.951 359 F CB 1.373 40.366 39.000 -0.012 0.000 1.323 359 F HN 0.443 nan 8.300 nan 0.000 0.451 360 E N 0.204 120.493 120.200 0.149 0.000 2.312 360 E HA 0.650 5.000 4.350 0.000 0.000 0.267 360 E C -1.259 175.482 176.600 0.236 0.000 0.894 360 E CA -1.059 55.374 56.400 0.055 0.000 0.773 360 E CB 2.377 32.106 29.700 0.049 0.000 1.241 360 E HN 0.774 nan 8.360 nan 0.000 0.432 361 T N 0.201 114.860 114.554 0.174 0.000 2.916 361 T HA 0.727 5.077 4.350 0.000 0.000 0.292 361 T C -1.412 173.383 174.700 0.158 0.000 1.055 361 T CA -0.521 61.711 62.100 0.220 0.000 1.009 361 T CB 1.531 70.538 68.868 0.232 0.000 1.118 361 T HN 0.420 nan 8.240 nan 0.000 0.497 362 T N 2.496 117.145 114.554 0.158 0.000 3.041 362 T HA 0.557 4.907 4.350 0.000 0.000 0.321 362 T C -0.882 173.894 174.700 0.126 0.000 1.184 362 T CA -0.731 61.453 62.100 0.139 0.000 1.050 362 T CB 1.288 70.245 68.868 0.148 0.000 1.159 362 T HN 0.596 nan 8.240 nan 0.000 0.469 363 M N 4.349 124.028 119.600 0.130 0.000 2.250 363 M HA 0.660 5.140 4.480 0.000 0.000 0.344 363 M C 0.187 176.522 176.300 0.058 0.000 1.150 363 M CA 0.550 55.913 55.300 0.104 0.000 1.147 363 M CB 0.862 33.559 32.600 0.161 0.000 1.498 363 M HN 0.952 nan 8.290 nan 0.000 0.461 364 T N -0.361 114.069 114.554 -0.207 0.000 2.739 364 T HA 0.411 4.761 4.350 0.000 0.000 0.303 364 T C 0.524 174.654 174.700 -0.949 0.000 1.389 364 T CA -0.233 61.553 62.100 -0.523 0.000 1.001 364 T CB 0.362 69.159 68.868 -0.118 0.000 1.436 364 T HN 0.725 nan 8.240 nan 0.000 0.500 365 S N -0.731 114.399 115.700 -0.949 0.000 2.420 365 S HA -0.114 4.356 4.470 0.000 0.000 0.237 365 S C 1.325 175.681 174.600 -0.406 0.000 1.023 365 S CA 1.040 58.859 58.200 -0.636 0.000 0.991 365 S CB -0.861 62.165 63.200 -0.290 0.000 0.792 365 S HN 0.758 nan 8.310 nan 0.000 0.488 366 W N 2.040 123.176 121.300 -0.275 0.000 2.942 366 W HA 0.463 5.123 4.660 0.000 0.000 0.263 366 W C 1.466 177.877 176.519 -0.181 0.000 1.296 366 W CA 0.788 58.017 57.345 -0.193 0.000 1.504 366 W CB 0.331 29.691 29.460 -0.167 0.000 1.096 366 W HN 0.677 nan 8.180 nan 0.000 0.639 367 G N -0.634 108.171 108.800 0.009 0.000 2.247 367 G HA2 -0.034 3.926 3.960 0.000 0.000 0.229 367 G HA3 -0.034 3.926 3.960 0.000 0.000 0.229 367 G C -1.938 172.963 174.900 0.001 0.000 1.345 367 G CA -1.155 43.939 45.100 -0.010 0.000 1.100 367 G HN -0.233 nan 8.290 nan 0.000 0.473 368 L N 1.355 122.594 121.223 0.026 0.000 2.369 368 L HA 0.557 4.898 4.340 0.000 0.000 0.279 368 L C 0.685 177.588 176.870 0.055 0.000 1.108 368 L CA -0.341 54.528 54.840 0.049 0.000 0.852 368 L CB 0.732 42.823 42.059 0.052 0.000 1.169 368 L HN 0.450 nan 8.230 nan 0.000 0.452 369 V N 5.048 125.015 119.914 0.088 0.000 2.472 369 V HA 0.323 4.443 4.120 0.000 0.000 0.290 369 V C 0.168 176.368 176.094 0.177 0.000 1.037 369 V CA -0.925 61.448 62.300 0.122 0.000 0.908 369 V CB 1.988 33.893 31.823 0.137 0.000 0.985 369 V HN 0.348 nan 8.190 nan 0.000 0.454 370 V N 4.623 124.669 119.914 0.221 0.000 2.387 370 V HA 0.094 4.215 4.120 0.000 0.000 0.260 370 V C 1.367 177.671 176.094 0.350 0.000 1.054 370 V CA 0.975 63.439 62.300 0.274 0.000 0.967 370 V CB 1.077 33.070 31.823 0.283 0.000 1.036 370 V HN 1.139 nan 8.190 nan 0.000 0.481 371 S N 3.348 119.243 115.700 0.325 0.000 2.486 371 S HA 0.126 4.596 4.470 0.000 0.000 0.220 371 S C 0.725 175.592 174.600 0.444 0.000 1.011 371 S CA 0.456 58.870 58.200 0.357 0.000 0.921 371 S CB 0.319 63.675 63.200 0.260 0.000 0.785 371 S HN 0.788 nan 8.310 nan 0.000 0.517 372 S N 0.074 115.997 115.700 0.372 0.000 2.562 372 S HA 0.611 5.081 4.470 0.000 0.000 0.274 372 S C -1.487 173.204 174.600 0.151 0.000 1.160 372 S CA -0.933 57.482 58.200 0.358 0.000 0.933 372 S CB 0.921 64.268 63.200 0.245 0.000 1.100 372 S HN 0.361 nan 8.310 nan 0.000 0.468 373 I N 4.111 124.680 120.570 -0.001 0.000 2.418 373 I HA 0.469 4.639 4.170 0.000 0.000 0.287 373 I C 0.387 176.475 176.117 -0.048 0.000 1.008 373 I CA -0.641 60.530 61.300 -0.215 0.000 1.104 373 I CB 1.608 39.067 38.000 -0.901 0.000 1.264 373 I HN 0.901 nan 8.210 nan 0.000 0.438 374 N N 5.130 123.816 118.700 -0.023 0.000 2.776 374 N HA -0.235 4.505 4.740 0.000 0.000 0.250 374 N C 0.284 175.798 175.510 0.007 0.000 1.112 374 N CA 1.183 54.219 53.050 -0.023 0.000 0.733 374 N CB -0.781 37.659 38.487 -0.078 0.000 1.097 374 N HN 0.930 nan 8.380 nan 0.000 0.558 375 N N -2.603 116.117 118.700 0.034 0.000 2.936 375 N HA -0.220 4.521 4.740 0.000 0.000 0.236 375 N C -0.638 174.883 175.510 0.019 0.000 0.930 375 N CA 1.241 54.310 53.050 0.031 0.000 0.966 375 N CB -1.058 37.436 38.487 0.011 0.000 1.090 375 N HN 0.326 nan 8.380 nan 0.000 0.592 376 I N 1.753 122.334 120.570 0.018 0.000 2.308 376 I HA 0.383 4.553 4.170 0.000 0.000 0.293 376 I C 0.958 177.100 176.117 0.042 0.000 1.078 376 I CA -0.895 60.333 61.300 -0.119 0.000 1.292 376 I CB 0.296 38.080 38.000 -0.360 0.000 1.423 376 I HN 0.142 nan 8.210 nan 0.000 0.493 377 A N 6.839 129.693 122.820 0.057 0.000 2.325 377 A HA 0.554 4.874 4.320 0.000 0.000 0.333 377 A C 0.288 178.091 177.584 0.365 0.000 1.155 377 A CA -0.762 51.422 52.037 0.245 0.000 0.814 377 A CB 0.599 19.712 19.000 0.187 0.000 1.206 377 A HN 0.736 nan 8.150 nan 0.000 0.482 378 E N 1.311 121.795 120.200 0.474 0.000 2.442 378 E HA 0.125 4.475 4.350 0.000 0.000 0.262 378 E C -0.533 176.240 176.600 0.288 0.000 1.004 378 E CA -0.048 56.600 56.400 0.414 0.000 0.928 378 E CB 0.387 30.297 29.700 0.350 0.000 0.937 378 E HN 0.517 nan 8.360 nan 0.000 0.446 379 N N 2.250 121.094 118.700 0.240 0.000 2.310 379 N HA 0.087 4.827 4.740 0.000 0.000 0.292 379 N C -0.013 175.533 175.510 0.060 0.000 1.049 379 N CA -0.765 52.363 53.050 0.131 0.000 0.849 379 N CB 1.992 40.547 38.487 0.113 0.000 1.532 379 N HN 0.274 nan 8.380 nan 0.000 0.479 380 V N 2.116 122.045 119.914 0.025 0.000 2.379 380 V HA -0.115 4.005 4.120 0.000 0.000 0.245 380 V C 1.659 177.722 176.094 -0.053 0.000 1.044 380 V CA 1.401 63.714 62.300 0.022 0.000 1.036 380 V CB -0.611 31.232 31.823 0.033 0.000 0.664 380 V HN 0.709 nan 8.190 nan 0.000 0.453 381 N N 0.323 118.945 118.700 -0.130 0.000 2.453 381 N HA -0.143 4.597 4.740 0.000 0.000 0.183 381 N C 1.497 176.904 175.510 -0.170 0.000 1.041 381 N CA 1.389 54.336 53.050 -0.173 0.000 0.900 381 N CB -0.304 38.045 38.487 -0.231 0.000 0.961 381 N HN 0.700 nan 8.380 nan 0.000 0.443 382 H N 0.352 119.390 119.070 -0.053 0.000 2.553 382 H HA 0.225 4.781 4.556 0.000 0.000 0.265 382 H C -0.066 175.143 175.328 -0.197 0.000 0.964 382 H CA -0.281 55.712 56.048 -0.093 0.000 1.156 382 H CB 0.384 30.117 29.762 -0.049 0.000 1.411 382 H HN -0.064 nan 8.280 nan 0.000 0.558 383 K N 1.428 121.737 120.400 -0.152 0.000 3.419 383 K HA -0.164 4.157 4.320 0.000 0.000 0.272 383 K C -0.815 175.471 176.600 -0.524 0.000 0.973 383 K CA 0.564 56.537 56.287 -0.525 0.000 0.749 383 K CB -1.065 31.036 32.500 -0.664 0.000 1.403 383 K HN 0.197 nan 8.250 nan 0.000 0.456 384 T N 0.809 115.272 114.554 -0.151 0.000 2.937 384 T HA 0.557 4.907 4.350 0.000 0.000 0.297 384 T C -1.246 173.372 174.700 -0.137 0.000 0.991 384 T CA -0.755 61.208 62.100 -0.230 0.000 0.990 384 T CB 0.536 69.254 68.868 -0.251 0.000 0.991 384 T HN 0.309 nan 8.240 nan 0.000 0.440 385 Y N 1.403 121.413 120.300 -0.484 0.000 2.698 385 Y HA 0.844 5.394 4.550 0.000 0.000 0.332 385 Y C -1.653 173.975 175.900 -0.454 0.000 1.119 385 Y CA -2.608 55.327 58.100 -0.275 0.000 1.109 385 Y CB 0.830 39.293 38.460 0.005 0.000 1.308 385 Y HN 0.612 nan 8.280 nan 0.000 0.499 386 W N 2.505 123.768 121.300 -0.062 0.000 2.316 386 W HA 0.492 5.152 4.660 0.000 0.000 0.308 386 W C -0.177 176.085 176.519 -0.428 0.000 1.106 386 W CA -0.284 56.916 57.345 -0.242 0.000 1.262 386 W CB 1.407 30.841 29.460 -0.045 0.000 1.233 386 W HN 0.480 nan 8.180 nan 0.000 0.447 387 Q N 3.503 123.026 119.800 -0.461 0.000 2.257 387 Q HA 0.350 4.690 4.340 0.000 0.000 0.255 387 Q C -1.342 174.495 176.000 -0.273 0.000 0.920 387 Q CA -0.642 54.990 55.803 -0.286 0.000 0.927 387 Q CB 0.832 29.347 28.738 -0.371 0.000 1.229 387 Q HN 0.376 nan 8.270 nan 0.000 0.433 388 F N 5.134 125.090 119.950 0.011 0.000 2.404 388 F HA 0.367 4.894 4.527 0.000 0.000 0.354 388 F C -0.076 175.667 175.800 -0.096 0.000 1.122 388 F CA -0.688 57.285 58.000 -0.044 0.000 1.080 388 F CB 0.849 39.800 39.000 -0.081 0.000 1.131 388 F HN 0.362 nan 8.300 nan 0.000 0.471 389 L N 0.062 121.314 121.223 0.048 0.000 2.333 389 L HA 0.692 5.032 4.340 0.000 0.000 0.263 389 L C -0.312 176.530 176.870 -0.047 0.000 1.014 389 L CA -0.977 53.854 54.840 -0.015 0.000 0.820 389 L CB 1.861 43.907 42.059 -0.021 0.000 1.352 389 L HN 0.332 nan 8.230 nan 0.000 0.421 390 S N 0.730 116.402 115.700 -0.047 0.000 2.411 390 S HA 0.501 4.972 4.470 0.000 0.000 0.304 390 S C 1.022 175.641 174.600 0.031 0.000 1.098 390 S CA 0.613 58.802 58.200 -0.018 0.000 1.068 390 S CB -0.336 62.884 63.200 0.033 0.000 1.032 390 S HN 1.233 nan 8.310 nan 0.000 0.511 391 G N 3.612 112.410 108.800 -0.004 0.000 4.328 391 G HA2 -0.323 3.637 3.960 0.000 0.000 0.222 391 G HA3 -0.323 3.637 3.960 0.000 0.000 0.222 391 G C 0.858 175.788 174.900 0.050 0.000 1.366 391 G CA 0.967 46.117 45.100 0.083 0.000 1.115 391 G HN 1.347 nan 8.290 nan 0.000 0.667 392 V N 0.183 120.127 119.914 0.050 0.000 3.157 392 V HA 0.401 4.521 4.120 0.000 0.000 0.253 392 V C 0.966 177.079 176.094 0.031 0.000 1.637 392 V CA 2.115 64.439 62.300 0.040 0.000 1.058 392 V CB 0.751 32.609 31.823 0.059 0.000 0.917 392 V HN 1.487 nan 8.190 nan 0.000 0.417 393 T N 1.718 116.295 114.554 0.038 0.000 2.799 393 T HA 0.612 4.962 4.350 0.000 0.000 0.286 393 T C -2.723 171.987 174.700 0.016 0.000 0.973 393 T CA -1.925 60.195 62.100 0.033 0.000 1.035 393 T CB 1.341 70.237 68.868 0.047 0.000 0.932 393 T HN 0.231 nan 8.240 nan 0.000 0.469 394 P HA 0.179 nan 4.420 nan 0.000 0.266 394 P C -0.176 177.112 177.300 -0.020 0.000 1.195 394 P CA -0.599 62.503 63.100 0.004 0.000 0.768 394 P CB 0.299 32.011 31.700 0.020 0.000 0.838 395 L N 3.136 124.321 121.223 -0.063 0.000 2.474 395 L HA 0.143 4.484 4.340 0.000 0.000 0.259 395 L C 1.386 178.209 176.870 -0.080 0.000 1.232 395 L CA 1.024 55.770 54.840 -0.158 0.000 0.821 395 L CB -0.249 41.616 42.059 -0.323 0.000 1.108 395 L HN 0.520 nan 8.230 nan 0.000 0.495 396 N N -0.421 118.244 118.700 -0.058 0.000 2.588 396 N HA 0.217 4.957 4.740 0.000 0.000 0.298 396 N C -0.900 174.607 175.510 -0.005 0.000 1.718 396 N CA -0.400 52.642 53.050 -0.014 0.000 0.888 396 N CB 0.469 38.990 38.487 0.057 0.000 1.389 396 N HN 0.626 nan 8.380 nan 0.000 0.491 397 E N -0.742 119.417 120.200 -0.068 0.000 2.413 397 E HA 0.523 4.873 4.350 0.000 0.000 0.277 397 E C -0.344 176.173 176.600 -0.137 0.000 0.958 397 E CA -1.310 55.025 56.400 -0.108 0.000 0.779 397 E CB 1.813 31.568 29.700 0.093 0.000 1.278 397 E HN 0.210 nan 8.360 nan 0.000 0.456 398 G N -0.027 108.683 108.800 -0.152 0.000 2.594 398 G HA2 0.187 4.147 3.960 0.000 0.000 0.243 398 G HA3 0.187 4.147 3.960 0.000 0.000 0.243 398 G C 1.107 175.928 174.900 -0.131 0.000 1.229 398 G CA -0.049 44.972 45.100 -0.132 0.000 0.843 398 G HN 0.380 nan 8.290 nan 0.000 0.578 399 V N -1.309 118.462 119.914 -0.238 0.000 2.982 399 V HA 0.042 4.162 4.120 0.000 0.000 0.265 399 V C 2.165 178.175 176.094 -0.139 0.000 1.122 399 V CA 2.149 64.274 62.300 -0.292 0.000 1.143 399 V CB -0.675 30.843 31.823 -0.509 0.000 0.726 399 V HN 0.863 nan 8.190 nan 0.000 0.507 400 A N -0.977 121.799 122.820 -0.072 0.000 2.345 400 A HA 0.257 4.578 4.320 0.000 0.000 0.225 400 A C 1.463 179.068 177.584 0.035 0.000 1.243 400 A CA 0.657 52.681 52.037 -0.022 0.000 0.875 400 A CB -0.139 18.861 19.000 -0.001 0.000 0.929 400 A HN 0.568 nan 8.150 nan 0.000 0.502 401 D N -2.612 117.822 120.400 0.056 0.000 2.403 401 D HA 0.113 4.754 4.640 0.000 0.000 0.280 401 D C -0.150 176.217 176.300 0.111 0.000 1.091 401 D CA 0.047 54.136 54.000 0.149 0.000 0.884 401 D CB -0.072 40.816 40.800 0.147 0.000 1.427 401 D HN 0.371 nan 8.370 nan 0.000 0.504 402 Y N 2.166 122.438 120.300 -0.046 0.000 2.425 402 Y HA 0.256 4.806 4.550 0.000 0.000 0.331 402 Y C -0.006 175.852 175.900 -0.071 0.000 1.157 402 Y CA 0.198 58.264 58.100 -0.056 0.000 1.372 402 Y CB 0.384 38.780 38.460 -0.108 0.000 1.253 402 Y HN -0.181 nan 8.280 nan 0.000 0.536 403 I N 9.390 129.497 120.570 -0.772 0.000 2.382 403 I HA 0.269 4.439 4.170 0.000 0.000 0.285 403 I C -2.328 173.392 176.117 -0.661 0.000 1.007 403 I CA -2.122 58.852 61.300 -0.543 0.000 1.142 403 I CB 1.356 39.166 38.000 -0.317 0.000 1.289 403 I HN 0.515 nan 8.210 nan 0.000 0.453 404 P HA 0.237 nan 4.420 nan 0.000 0.278 404 P C -0.626 176.565 177.300 -0.181 0.000 1.238 404 P CA -0.193 62.745 63.100 -0.270 0.000 0.794 404 P CB 0.453 32.056 31.700 -0.161 0.000 0.955 405 F N 0.561 120.494 119.950 -0.027 0.000 2.410 405 F HA 0.429 4.957 4.527 0.000 0.000 0.324 405 F C 1.693 177.492 175.800 -0.002 0.000 1.093 405 F CA -1.347 56.644 58.000 -0.016 0.000 1.028 405 F CB -0.573 38.433 39.000 0.010 0.000 1.309 405 F HN 0.291 nan 8.300 nan 0.000 0.499 406 N N 0.659 119.594 118.700 0.392 0.000 2.184 406 N HA -0.288 4.452 4.740 0.000 0.000 0.190 406 N C -0.012 175.502 175.510 0.007 0.000 1.011 406 N CA 2.310 55.467 53.050 0.178 0.000 0.867 406 N CB -0.807 37.825 38.487 0.241 0.000 0.993 406 N HN 0.887 nan 8.380 nan 0.000 0.433 407 H N -0.976 118.285 119.070 0.319 0.000 2.901 407 H HA 0.336 4.893 4.556 0.000 0.000 0.227 407 H C -1.077 174.405 175.328 0.256 0.000 1.390 407 H CA -0.646 55.532 56.048 0.217 0.000 1.120 407 H CB 0.218 30.078 29.762 0.163 0.000 2.131 407 H HN 0.289 nan 8.280 nan 0.000 0.549 408 E N 0.940 121.198 120.200 0.097 0.000 2.343 408 E HA 0.040 4.390 4.350 0.000 0.000 0.269 408 E C -0.530 176.086 176.600 0.027 0.000 1.047 408 E CA -0.477 55.804 56.400 -0.198 0.000 0.874 408 E CB 0.751 29.727 29.700 -1.207 0.000 1.033 408 E HN 0.527 nan 8.360 nan 0.000 0.409 409 H N 6.189 125.254 119.070 -0.007 0.000 2.724 409 H HA 0.190 4.746 4.556 0.000 0.000 0.278 409 H C -0.757 174.587 175.328 0.028 0.000 1.159 409 H CA -0.967 55.098 56.048 0.030 0.000 1.254 409 H CB 0.233 30.030 29.762 0.059 0.000 1.412 409 H HN 0.329 nan 8.280 nan 0.000 0.488 410 I N 5.059 125.561 120.570 -0.114 0.000 2.315 410 I HA 0.101 4.271 4.170 0.000 0.000 0.291 410 I C 0.591 176.616 176.117 -0.153 0.000 1.006 410 I CA -0.254 61.000 61.300 -0.076 0.000 1.265 410 I CB 1.261 39.321 38.000 0.100 0.000 1.387 410 I HN 0.524 nan 8.210 nan 0.000 0.475 411 T N 5.433 119.852 114.554 -0.225 0.000 2.888 411 T HA 0.727 5.077 4.350 0.000 0.000 0.284 411 T C -0.086 174.529 174.700 -0.142 0.000 1.017 411 T CA -0.639 61.300 62.100 -0.268 0.000 1.022 411 T CB 1.959 70.645 68.868 -0.303 0.000 1.013 411 T HN 0.650 nan 8.240 nan 0.000 0.465 412 A N 2.957 125.625 122.820 -0.252 0.000 2.360 412 A HA 0.612 4.932 4.320 0.000 0.000 0.309 412 A C -0.267 177.269 177.584 -0.080 0.000 1.311 412 A CA -0.748 51.048 52.037 -0.402 0.000 0.805 412 A CB 0.075 18.694 19.000 -0.636 0.000 1.144 412 A HN 0.638 nan 8.150 nan 0.000 0.486 413 N N 1.583 120.252 118.700 -0.053 0.000 2.434 413 N HA 0.405 5.145 4.740 0.000 0.000 0.272 413 N C -1.178 174.268 175.510 -0.107 0.000 1.040 413 N CA -0.425 52.627 53.050 0.004 0.000 0.956 413 N CB 0.403 38.825 38.487 -0.109 0.000 1.108 413 N HN 0.418 nan 8.380 nan 0.000 0.481 414 F N 3.104 122.678 119.950 -0.627 0.000 2.445 414 F HA 0.413 4.940 4.527 0.000 0.000 0.359 414 F C 0.693 176.098 175.800 -0.658 0.000 1.101 414 F CA 0.373 57.629 58.000 -1.240 0.000 1.177 414 F CB 0.514 38.455 39.000 -1.765 0.000 1.110 414 F HN 0.432 nan 8.300 nan 0.000 0.522 415 T N 4.073 118.013 114.554 -1.024 0.000 2.648 415 T HA 0.443 4.794 4.350 0.000 0.000 0.304 415 T C -1.528 172.834 174.700 -0.565 0.000 1.312 415 T CA -0.525 61.202 62.100 -0.623 0.000 1.023 415 T CB 1.337 69.939 68.868 -0.443 0.000 1.612 415 T HN 0.642 nan 8.240 nan 0.000 0.487 416 Q N -0.257 119.415 119.800 -0.213 0.000 2.484 416 Q HA 0.636 4.976 4.340 0.000 0.000 0.285 416 Q C -1.395 174.742 176.000 0.227 0.000 1.097 416 Q CA -0.959 54.810 55.803 -0.056 0.000 0.802 416 Q CB 2.402 31.029 28.738 -0.184 0.000 1.444 416 Q HN 0.720 nan 8.270 nan 0.000 0.429 417 Y N 0.000 120.359 120.300 0.098 0.000 2.660 417 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 417 Y CA 0.000 58.114 58.100 0.023 0.000 1.940 417 Y CB 0.000 38.404 38.460 -0.094 0.000 1.050 417 Y HN 0.000 nan 8.280 nan 0.000 0.758