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_E 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 2.843 121.401 118.600 -0.071 0.000 3.680 26 c HA 0.677 5.247 4.570 0.000 0.000 0.301 26 c C 0.317 174.381 174.090 -0.044 0.000 2.566 26 c CA -0.761 55.517 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 1.441 117.124 115.700 -0.027 0.000 2.558 27 S HA 0.259 4.729 4.470 0.000 0.000 0.291 27 S C 0.509 175.103 174.600 -0.011 0.000 1.306 27 S CA 0.069 58.262 58.200 -0.012 0.000 1.056 27 S CB 0.696 63.891 63.200 -0.007 0.000 0.836 27 S HN 0.549 nan 8.310 nan 0.000 0.504 28 V N 5.852 125.764 119.914 -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 32.036 31.700 0.001 0.000 0.743 30 S N 3.129 118.833 115.700 0.007 0.000 2.419 30 S HA -0.224 4.246 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 62.676 63.200 0.010 0.000 0.789 30 S HN 0.628 nan 8.310 nan 0.000 0.490 31 A N 1.841 124.666 122.820 0.009 0.000 1.917 31 A HA -0.181 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 -0.424 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 -0.899 118.909 119.800 0.015 0.000 2.425 32 Q HA -0.015 4.325 4.340 0.000 0.000 0.204 32 Q C 1.439 177.453 176.000 0.024 0.000 0.933 32 Q CA 0.666 56.480 55.803 0.020 0.000 0.939 32 Q CB -0.033 28.717 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 1.404 57.822 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 -1.085 120.158 121.223 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 1.729 56.595 54.840 0.043 0.000 0.757 35 L CB -1.043 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 -0.268 119.673 119.914 0.045 0.000 2.256 36 V HA -0.208 3.912 4.120 0.000 0.000 0.240 36 V C 2.092 178.227 176.094 0.068 0.000 1.036 36 V CA 1.672 63.997 62.300 0.043 0.000 1.008 36 V CB -0.647 31.196 31.823 0.033 0.000 0.648 36 V HN 0.489 nan 8.190 nan 0.000 0.453 37 N N 1.073 119.830 118.700 0.095 0.000 2.417 37 N HA -0.144 4.596 4.740 0.000 0.000 0.187 37 N C 1.653 177.232 175.510 0.114 0.000 1.027 37 N CA 1.376 54.525 53.050 0.166 0.000 0.891 37 N CB -0.661 37.914 38.487 0.147 0.000 0.956 37 N HN 0.557 nan 8.380 nan 0.000 0.442 38 G N 3.129 111.969 108.800 0.067 0.000 2.771 38 G HA2 -0.247 3.713 3.960 0.000 0.000 0.214 38 G HA3 -0.247 3.713 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 1.252 46.384 45.100 0.053 0.000 0.812 38 G HN 0.430 nan 8.290 nan 0.000 0.628 39 I N -1.616 118.997 120.570 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 2.083 63.425 61.300 0.069 0.000 1.392 39 I CB -0.693 37.342 38.000 0.057 0.000 1.065 39 I HN 0.237 nan 8.210 nan 0.000 0.424 40 Q N 1.189 121.040 119.800 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 2.241 58.098 55.803 0.089 0.000 0.858 40 Q CB -0.029 28.806 28.738 0.162 0.000 0.905 40 Q HN 0.590 nan 8.270 nan 0.000 0.420 41 V N 0.907 120.928 119.914 0.178 0.000 2.302 41 V HA -0.222 3.898 4.120 0.000 0.000 0.243 41 V C 2.373 178.510 176.094 0.073 0.000 1.036 41 V CA 1.060 63.444 62.300 0.141 0.000 1.020 41 V CB -0.481 31.379 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 2.350 179.244 176.870 0.040 0.000 1.085 42 L CA 2.222 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 -0.625 118.993 119.600 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 0.433 120.639 120.200 0.011 0.000 2.204 44 E HA -0.183 4.167 4.350 0.000 0.000 0.195 44 E C 1.299 177.906 176.600 0.012 0.000 0.990 44 E CA 0.982 57.386 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 0.084 118.797 118.700 0.021 0.000 2.459 45 N HA -0.097 4.643 4.740 0.000 0.000 0.181 45 N C 1.669 177.187 175.510 0.013 0.000 1.046 45 N CA 0.976 54.037 53.050 0.018 0.000 0.904 45 N CB -0.061 38.439 38.487 0.022 0.000 0.964 45 N HN 0.117 nan 8.380 nan 0.000 0.444 46 S N -0.626 115.079 115.700 0.007 0.000 2.522 46 S HA 0.016 4.486 4.470 0.000 0.000 0.227 46 S C 0.676 175.278 174.600 0.004 0.000 0.986 46 S CA -0.178 58.024 58.200 0.004 0.000 0.929 46 S CB -0.296 62.899 63.200 -0.009 0.000 0.769 46 S HN -0.069 nan 8.310 nan 0.000 0.529 47 V N 3.655 123.570 119.914 0.000 0.000 2.397 47 V HA 0.438 4.558 4.120 0.000 0.000 0.262 47 V C 0.697 176.795 176.094 0.007 0.000 1.047 47 V CA 0.220 62.520 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 0.579 115.142 114.554 0.014 0.000 2.716 48 T HA 0.330 4.680 4.350 0.000 0.000 0.286 48 T C 0.861 175.572 174.700 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 1.682 176.293 174.600 0.019 0.000 0.995 49 S CA 1.051 59.263 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 0.198 115.912 115.700 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 -0.007 58.211 58.200 0.030 0.000 0.948 50 S CB 0.173 63.390 63.200 0.029 0.000 0.870 50 S HN 0.471 nan 8.310 nan 0.000 0.497 51 A N 1.863 124.711 122.820 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 18.698 19.000 0.051 0.000 1.015 51 A HN 0.556 nan 8.150 nan 0.000 0.498 52 Y N 3.043 123.335 120.300 -0.013 0.000 2.436 52 Y HA 0.426 4.976 4.550 0.000 0.000 0.336 52 Y C -2.151 173.727 175.900 -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 0.073 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 0.132 63.236 63.100 0.006 0.000 0.768 53 P CB 0.417 32.063 31.700 -0.091 0.000 0.820 54 N N 5.058 123.807 118.700 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 0.903 39.387 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 1.058 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 0.243 120.756 120.570 -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 0.700 61.947 61.300 -0.088 0.000 1.365 57 I CB -0.222 37.727 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 4.141 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 -0.763 119.737 120.570 -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 -0.072 0.000 1.102 59 I CA 1.100 62.323 61.300 -0.129 0.000 1.385 59 I CB -0.686 37.165 38.000 -0.248 0.000 1.064 59 I HN 0.319 nan 8.210 nan 0.000 0.414 60 A N 1.564 124.354 122.820 -0.050 0.000 1.902 60 A HA -0.229 4.091 4.320 0.000 0.000 0.217 60 A C 2.431 179.969 177.584 -0.076 0.000 1.181 60 A CA 2.068 54.091 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 -1.816 117.720 119.600 -0.106 0.000 2.388 61 M HA 0.028 4.508 4.480 0.000 0.000 0.265 61 M C 1.177 177.373 176.300 -0.173 0.000 1.088 61 M CA 1.728 56.931 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 1.697 120.325 118.700 -0.121 0.000 2.244 62 N HA 0.021 4.761 4.740 0.000 0.000 0.183 62 N C 1.851 177.316 175.510 -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 38.173 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 1.753 178.593 176.870 -0.050 0.000 1.096 63 L CA 0.773 55.594 54.840 -0.031 0.000 0.779 63 L CB -0.220 41.844 42.059 0.007 0.000 0.922 63 L HN 0.105 nan 8.230 nan 0.000 0.443 64 A N -0.721 122.037 122.820 -0.103 0.000 2.267 64 A HA 0.379 4.699 4.320 0.000 0.000 0.213 64 A C 1.082 178.534 177.584 -0.219 0.000 1.192 64 A CA 0.621 52.577 52.037 -0.135 0.000 0.851 64 A CB 0.040 18.947 19.000 -0.155 0.000 0.881 64 A HN 0.414 nan 8.150 nan 0.000 0.494 65 G N -0.811 107.824 108.800 -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 -0.137 174.056 174.900 -1.178 0.000 1.005 65 G CA -0.251 44.505 45.100 -0.573 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 -0.984 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 -0.521 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 -0.271 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 0.024 4.574 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 0.947 59.002 58.100 -0.074 0.000 1.141 67 Y CB -0.041 38.385 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 0.644 176.165 175.510 0.018 0.000 1.130 68 N CA 0.136 53.226 53.050 0.066 0.000 1.026 68 N CB -0.003 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 1.347 122.585 121.223 0.024 0.000 2.265 69 L HA -0.146 4.194 4.340 0.000 0.000 0.215 69 L C 2.215 179.069 176.870 -0.028 0.000 1.117 69 L CA 0.909 55.747 54.840 -0.003 0.000 0.782 69 L CB -0.136 41.933 42.059 0.016 0.000 0.914 69 L HN 0.421 nan 8.230 nan 0.000 0.441 70 K N 0.760 121.152 120.400 -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 1.199 57.474 56.287 -0.020 0.000 0.939 70 K CB -0.055 32.445 32.500 -0.001 0.000 0.717 70 K HN 0.179 nan 8.250 nan 0.000 0.438 71 A N 1.397 124.202 122.820 -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 -0.137 119.619 119.800 -0.072 0.000 2.077 72 Q HA -0.284 4.056 4.340 0.000 0.000 0.206 72 Q C 2.167 178.077 176.000 -0.152 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 0.003 120.295 120.400 -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 1.099 57.179 56.287 -0.345 0.000 0.938 73 K CB -0.207 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 -0.165 4.175 4.340 0.000 0.000 0.213 74 L C 2.181 179.023 176.870 -0.046 0.000 1.072 74 L CA 1.616 56.418 54.840 -0.063 0.000 0.755 74 L CB -0.840 41.210 42.059 -0.015 0.000 0.888 74 L HN 0.293 nan 8.230 nan 0.000 0.432 75 L N -0.718 120.471 121.223 -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 2.363 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 4.180 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 1.670 63.719 62.100 -0.085 0.000 1.144 76 T CB -0.409 68.363 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 4.454 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 0.288 58.374 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 0.419 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 4.210 4.340 0.000 0.000 0.200 78 Q C 2.276 178.283 176.000 0.012 0.000 0.975 78 Q CA 1.392 57.219 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 0.164 121.391 121.223 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 0.925 55.758 54.840 -0.013 0.000 0.755 79 L CB -0.442 41.602 42.059 -0.024 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 -0.192 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 57.577 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 0.249 115.956 115.700 0.012 0.000 2.561 81 S HA -0.009 4.461 4.470 0.000 0.000 0.225 81 S C 1.036 175.629 174.600 -0.012 0.000 0.977 81 S CA 0.105 58.301 58.200 -0.007 0.000 0.926 81 S CB -0.817 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 63.445 63.200 -0.026 0.000 0.844 82 S HN 0.394 nan 8.310 nan 0.000 0.512 83 D N 1.087 121.482 120.400 -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 -0.464 53.536 54.000 -0.001 0.000 0.863 83 D CB 0.558 41.357 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 -0.132 4.608 4.740 0.000 0.000 0.184 84 N C 0.707 176.223 175.510 0.010 0.000 1.016 84 N CA 0.786 53.843 53.050 0.010 0.000 0.872 84 N CB -0.141 38.348 38.487 0.005 0.000 0.973 84 N HN 0.562 nan 8.380 nan 0.000 0.433 85 N N 0.133 118.837 118.700 0.007 0.000 2.463 85 N HA -0.024 4.716 4.740 0.000 0.000 0.181 85 N C 0.018 175.529 175.510 0.002 0.000 1.078 85 N CA 0.313 53.365 53.050 0.003 0.000 0.902 85 N CB 0.254 38.742 38.487 0.003 0.000 0.970 85 N HN 0.152 nan 8.380 nan 0.000 0.451 86 D N 0.415 120.825 120.400 0.015 0.000 2.349 86 D HA 0.067 4.707 4.640 0.000 0.000 0.215 86 D C 0.002 176.323 176.300 0.036 0.000 1.016 86 D CA 0.357 54.374 54.000 0.028 0.000 0.870 86 D CB 0.314 41.139 40.800 0.041 0.000 0.917 86 D HN 0.234 nan 8.370 nan 0.000 0.524 87 L N 1.870 123.107 121.223 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 -0.584 54.266 54.840 0.017 0.000 0.810 87 L CB 1.051 43.174 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 -0.571 61.337 62.100 -0.320 0.000 1.044 88 T CB 1.288 69.922 68.868 -0.389 0.000 0.993 88 T HN 0.447 nan 8.240 nan 0.000 0.535 89 I N 1.586 122.131 120.570 -0.043 0.000 2.147 89 I HA -0.275 3.895 4.170 0.000 0.000 0.245 89 I C 2.640 178.765 176.117 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 -1.019 107.821 108.800 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 1.251 176.262 174.900 0.186 0.000 1.202 90 G CA 0.887 46.064 45.100 0.127 0.000 0.788 90 G HN 0.357 nan 8.290 nan 0.000 0.539 91 H N -0.051 119.048 119.070 0.048 0.000 2.272 91 H HA -0.133 4.423 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 57.658 56.048 0.037 0.000 1.209 91 H CB -0.850 28.935 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 56.852 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 -1.049 107.745 108.800 -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 -0.067 0.000 1.188 93 G CA 0.555 45.622 45.100 -0.054 0.000 0.783 93 G HN 0.267 nan 8.290 nan 0.000 0.537 94 L N 1.357 122.548 121.223 -0.052 0.000 2.081 94 L HA -0.092 4.248 4.340 0.000 0.000 0.212 94 L C 3.057 179.870 176.870 -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 -0.353 114.170 114.554 -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 1.099 63.171 62.100 -0.047 0.000 1.145 95 T CB -0.174 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 1.015 121.557 120.570 -0.046 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 1.793 63.063 61.300 -0.050 0.000 1.314 96 I CB -0.516 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 0.129 119.673 119.600 -0.093 0.000 2.117 97 M HA -0.209 4.271 4.480 0.000 0.000 0.262 97 M C 2.535 178.762 176.300 -0.122 0.000 1.065 97 M CA 2.122 57.351 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 -0.746 120.440 121.223 -0.062 0.000 2.042 99 L HA -0.192 4.148 4.340 0.000 0.000 0.210 99 L C 2.747 179.591 176.870 -0.043 0.000 1.076 99 L CA 1.837 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 -0.886 113.638 114.554 -0.049 0.000 2.849 100 T HA -0.150 4.200 4.350 0.000 0.000 0.270 100 T C 1.872 176.546 174.700 -0.043 0.000 1.066 100 T CA 1.573 63.647 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 -0.042 115.625 115.700 -0.054 0.000 2.575 101 S HA 0.157 4.627 4.470 0.000 0.000 0.215 101 S C 1.569 176.141 174.600 -0.046 0.000 0.966 101 S CA -0.182 57.988 58.200 -0.050 0.000 0.911 101 S CB 0.156 63.317 63.200 -0.064 0.000 0.780 101 S HN 0.231 nan 8.310 nan 0.000 0.514 102 S N 0.285 115.958 115.700 -0.046 0.000 2.568 102 S HA 0.247 4.717 4.470 0.000 0.000 0.232 102 S C 0.449 175.031 174.600 -0.030 0.000 0.975 102 S CA -0.062 58.111 58.200 -0.045 0.000 0.949 102 S CB -0.521 62.645 63.200 -0.058 0.000 0.829 102 S HN 0.686 nan 8.310 nan 0.000 0.479 103 c N 2.506 121.091 118.600 -0.024 0.000 4.356 103 c HA -0.122 4.448 4.570 0.000 0.000 0.296 103 c C 0.439 174.525 174.090 -0.007 0.000 1.424 103 c CA 0.037 56.357 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 0.990 121.486 120.500 -0.008 0.000 2.474 104 R HA 0.436 4.776 4.340 0.000 0.000 0.295 104 R C -0.162 176.137 176.300 -0.002 0.000 0.980 104 R CA -0.409 55.694 56.100 0.004 0.000 0.934 104 R CB 0.975 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 4.765 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 1.229 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 1.002 64.095 63.100 -0.013 0.000 0.841 106 P CB 0.009 31.696 31.700 -0.021 0.000 0.790 107 G N 0.887 109.680 108.800 -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 1.602 46.696 45.100 -0.011 0.000 1.893 107 G HN 0.413 nan 8.290 nan 0.000 0.863 108 D N 0.370 120.765 120.400 -0.008 0.000 2.178 108 D HA 0.050 4.690 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 55.655 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 -0.497 119.897 120.400 -0.009 0.000 2.147 109 K HA -0.076 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 0.837 57.119 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 0.580 120.484 119.914 -0.017 0.000 2.307 110 V HA -0.238 3.882 4.120 0.000 0.000 0.245 110 V C 2.068 178.151 176.094 -0.017 0.000 1.045 110 V CA 1.797 64.083 62.300 -0.022 0.000 1.024 110 V CB -0.514 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 0.397 116.090 115.700 -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 2.182 60.378 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 0.951 121.519 120.570 -0.004 0.000 2.118 112 I HA -0.217 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 62.452 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 0.779 121.996 121.223 -0.011 0.000 2.083 113 L HA -0.234 4.107 4.340 0.000 0.000 0.209 113 L C 2.460 179.319 176.870 -0.019 0.000 1.083 113 L CA 1.838 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 -0.098 119.693 119.800 -0.016 0.000 2.050 114 Q HA -0.254 4.086 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 2.294 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 -0.256 120.252 120.500 0.013 0.000 2.096 115 R HA -0.186 4.154 4.340 0.000 0.000 0.235 115 R C 2.009 178.333 176.300 0.039 0.000 1.127 115 R CA 1.848 57.963 56.100 0.025 0.000 0.968 115 R CB -0.238 30.074 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 4.334 4.340 0.000 0.000 0.203 116 Q C 1.639 177.693 176.000 0.091 0.000 0.970 116 Q CA 1.110 56.945 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 -0.538 119.100 119.600 0.064 0.000 2.509 117 M HA 0.014 4.494 4.480 0.000 0.000 0.250 117 M C 1.176 177.569 176.300 0.154 0.000 1.132 117 M CA 0.871 56.219 55.300 0.080 0.000 1.080 117 M CB -0.017 32.560 32.600 -0.038 0.000 1.408 117 M HN 0.170 nan 8.290 nan 0.000 0.484 118 E N 0.771 121.042 120.200 0.119 0.000 2.047 118 E HA -0.121 4.229 4.350 0.000 0.000 0.191 118 E C 0.817 177.513 176.600 0.160 0.000 0.987 118 E CA 0.813 57.289 56.400 0.126 0.000 0.799 118 E CB -0.039 29.710 29.700 0.083 0.000 0.752 118 E HN 0.430 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 -0.968 174.642 175.510 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 0.887 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 6.983 129.141 122.820 -1.104 0.000 2.517 121 A HA 0.668 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 0.908 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 -1.378 114.211 115.700 -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 58.308 58.200 -0.109 0.000 1.028 123 S CB -0.538 62.615 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 -0.021 0.000 2.564 124 S HA 0.450 4.920 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 64.895 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 0.717 178.052 177.300 0.059 0.000 1.144 125 P CA 1.057 64.193 63.100 0.060 0.000 0.783 125 P CB -0.171 31.549 31.700 0.034 0.000 0.771 126 N N -1.006 117.720 118.700 0.043 0.000 2.353 126 N HA 0.092 4.832 4.740 0.000 0.000 0.185 126 N C 0.548 176.086 175.510 0.047 0.000 1.098 126 N CA -0.046 53.027 53.050 0.038 0.000 0.872 126 N CB -0.819 37.679 38.487 0.020 0.000 0.970 126 N HN -0.050 nan 8.380 nan 0.000 0.467 127 A N 1.199 124.053 122.820 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 -0.542 51.530 52.037 0.058 0.000 0.786 127 A CB 0.119 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 0.956 121.218 120.200 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 0.296 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 2.876 125.790 122.820 0.158 0.000 1.929 129 A HA -0.179 4.141 4.320 0.000 0.000 0.216 129 A C 2.202 179.928 177.584 0.235 0.000 1.176 129 A CA 1.827 53.983 52.037 0.197 0.000 0.628 129 A CB -0.830 18.219 19.000 0.083 0.000 0.816 129 A HN 0.786 nan 8.150 nan 0.000 0.444 130 S N 0.214 115.992 115.700 0.130 0.000 2.474 130 S HA 0.091 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 1.088 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 0.527 123.446 122.820 0.164 0.000 2.148 131 A HA 0.029 4.349 4.320 0.000 0.000 0.222 131 A C 1.540 179.118 177.584 -0.011 0.000 1.161 131 A CA 1.232 53.308 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 -3.231 116.853 119.950 0.224 0.000 2.749 132 F HA 0.157 4.684 4.527 0.000 0.000 0.300 132 F C 1.691 177.659 175.800 0.279 0.000 1.103 132 F CA 0.042 58.212 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 2.364 178.340 175.900 0.125 0.000 1.137 133 Y CA 1.531 59.727 58.100 0.160 0.000 1.163 133 Y CB -0.795 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 0.543 109.549 108.800 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 1.076 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 1.483 64.444 63.100 -0.232 0.000 0.808 135 P CB -0.039 31.542 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 1.028 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 1.646 122.737 121.223 -0.221 0.000 2.012 137 L HA -0.093 4.247 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 1.936 56.674 54.840 -0.169 0.000 0.748 137 L CB -1.932 40.063 42.059 -0.106 0.000 0.891 137 L HN 0.307 nan 8.230 nan 0.000 0.431 138 A N -0.071 122.625 122.820 -0.205 0.000 1.865 138 A HA -0.209 4.111 4.320 0.000 0.000 0.217 138 A C 2.298 179.730 177.584 -0.253 0.000 1.191 138 A CA 1.854 53.763 52.037 -0.212 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 -0.706 119.641 120.570 -0.371 0.000 2.208 139 I HA -0.240 3.930 4.170 0.000 0.000 0.245 139 I C 2.522 178.474 176.117 -0.275 0.000 1.097 139 I CA 1.598 62.668 61.300 -0.384 0.000 1.363 139 I CB -0.594 37.028 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 -0.136 4.204 4.340 0.000 0.000 0.208 140 L C 2.543 179.335 176.870 -0.129 0.000 1.073 140 L CA 2.247 56.985 54.840 -0.170 0.000 0.745 140 L CB -0.806 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 -1.156 121.586 122.820 -0.129 0.000 1.968 141 A HA -0.079 4.241 4.320 0.000 0.000 0.217 141 A C 2.138 179.665 177.584 -0.096 0.000 1.169 141 A CA 1.553 53.527 52.037 -0.105 0.000 0.638 141 A CB -0.681 18.257 19.000 -0.103 0.000 0.812 141 A HN 0.441 nan 8.150 nan 0.000 0.446 142 L N -0.640 120.515 121.223 -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 1.672 56.454 54.840 -0.097 0.000 0.759 142 L CB -0.925 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 -0.718 117.818 118.600 -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 1.010 57.285 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 -0.167 119.592 119.800 -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 1.181 56.953 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 0.063 120.436 120.400 -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 56.866 56.287 -0.037 0.000 0.960 145 K CB 0.079 32.557 32.500 -0.037 0.000 0.761 145 K HN -0.005 nan 8.250 nan 0.000 0.448 146 N N 0.701 119.378 118.700 -0.037 0.000 2.609 146 N HA 0.027 4.768 4.740 0.000 0.000 0.268 146 N C 0.390 175.878 175.510 -0.036 0.000 1.106 146 N CA 0.047 53.078 53.050 -0.032 0.000 0.823 146 N CB 1.397 39.869 38.487 -0.026 0.000 1.263 146 N HN -0.005 nan 8.380 nan 0.000 0.533 147 S N 2.350 118.028 115.700 -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 1.315 59.492 58.200 -0.039 0.000 1.014 147 S CB -0.430 62.749 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 1.033 53.066 52.037 -0.007 0.000 0.735 149 A CB -0.016 18.979 19.000 -0.009 0.000 0.802 149 A HN 0.173 nan 8.150 nan 0.000 0.467 150 T N -0.207 114.342 114.554 -0.008 0.000 3.065 150 T HA 0.167 4.517 4.350 0.000 0.000 0.252 150 T C 1.636 176.358 174.700 0.038 0.000 1.099 150 T CA 0.005 62.100 62.100 -0.008 0.000 1.063 150 T CB -0.154 68.684 68.868 -0.049 0.000 0.948 150 T HN 0.342 nan 8.240 nan 0.000 0.506 151 L N 1.303 122.559 121.223 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 1.664 64.892 63.100 0.214 0.000 0.902 152 P CB -0.032 31.759 31.700 0.151 0.000 0.789 153 I N -0.807 119.880 120.570 0.195 0.000 2.163 153 I HA -0.285 3.885 4.170 0.000 0.000 0.243 153 I C 2.312 178.577 176.117 0.246 0.000 1.085 153 I CA 1.798 63.224 61.300 0.209 0.000 1.347 153 I CB -1.194 36.852 38.000 0.077 0.000 1.044 153 I HN -0.083 nan 8.210 nan 0.000 0.408 154 A N 0.719 123.658 122.820 0.198 0.000 1.933 154 A HA -0.125 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 1.698 53.877 52.037 0.237 0.000 0.628 154 A CB -0.888 18.152 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 2.607 178.941 176.094 0.399 0.000 1.045 155 V CA 2.299 64.888 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 -0.592 120.141 120.500 0.388 0.000 2.117 156 R HA -0.229 4.111 4.340 0.000 0.000 0.243 156 R C 2.150 178.756 176.300 0.509 0.000 1.143 156 R CA 2.195 58.526 56.100 0.384 0.000 0.968 156 R CB -0.487 30.059 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 59.730 58.000 0.519 0.000 1.248 157 F CB -0.575 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 0.866 123.864 122.820 0.295 0.000 1.858 158 A HA -0.207 4.113 4.320 0.000 0.000 0.216 158 A C 2.280 179.874 177.584 0.018 0.000 1.190 158 A CA 1.967 54.068 52.037 0.106 0.000 0.617 158 A CB -0.874 18.371 19.000 0.408 0.000 0.827 158 A HN 0.464 nan 8.150 nan 0.000 0.443 159 K N -0.763 119.699 120.400 0.103 0.000 2.034 159 K HA -0.205 4.115 4.320 0.000 0.000 0.214 159 K C 2.393 178.998 176.600 0.008 0.000 1.051 159 K CA 2.233 58.550 56.287 0.051 0.000 0.931 159 K CB -0.608 31.935 32.500 0.073 0.000 0.715 159 K HN 0.783 nan 8.250 nan 0.000 0.446 160 T N 0.488 115.070 114.554 0.047 0.000 2.674 160 T HA -0.161 4.189 4.350 0.000 0.000 0.265 160 T C 1.972 176.601 174.700 -0.118 0.000 1.039 160 T CA 1.198 63.336 62.100 0.063 0.000 1.150 160 T CB -0.492 68.526 68.868 0.250 0.000 0.864 160 T HN 0.141 nan 8.240 nan 0.000 0.427 161 L N 0.786 121.736 121.223 -0.454 0.000 2.013 161 L HA 0.034 4.374 4.340 0.000 0.000 0.212 161 L C 2.404 178.986 176.870 -0.480 0.000 1.073 161 L CA 1.701 55.945 54.840 -0.993 0.000 0.753 161 L CB -1.112 40.262 42.059 -1.141 0.000 0.890 161 L HN 0.310 nan 8.230 nan 0.000 0.432 162 L N 0.252 121.311 121.223 -0.273 0.000 1.971 162 L HA -0.189 4.151 4.340 0.000 0.000 0.215 162 L C 2.563 179.372 176.870 -0.101 0.000 1.072 162 L CA 2.369 57.124 54.840 -0.142 0.000 0.758 162 L CB -1.454 40.558 42.059 -0.078 0.000 0.889 162 L HN 0.355 nan 8.230 nan 0.000 0.433 163 A N -0.557 122.219 122.820 -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 0.967 52.984 52.037 -0.033 0.000 0.644 163 A CB -1.013 17.981 19.000 -0.009 0.000 0.805 163 A HN 0.700 nan 8.150 nan 0.000 0.449 164 N N 0.571 119.250 118.700 -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 1.229 54.290 53.050 0.019 0.000 0.879 164 N CB 0.430 38.944 38.487 0.045 0.000 1.098 164 N HN 0.301 nan 8.380 nan 0.000 0.444 165 S N -0.162 115.564 115.700 0.042 0.000 3.009 165 S HA 0.182 4.652 4.470 0.000 0.000 0.254 165 S C -0.250 174.383 174.600 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 3.730 119.475 115.700 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 57.544 58.200 0.081 0.000 1.022 166 S CB 0.146 63.402 63.200 0.093 0.000 0.940 166 S HN 0.277 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 0.163 63.328 63.100 0.109 0.000 0.762 167 P CB -0.116 31.631 31.700 0.077 0.000 0.753 168 F N 4.308 124.267 119.950 0.015 0.000 2.602 168 F HA 0.002 4.529 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 58.077 58.000 0.013 0.000 1.233 168 F CB 0.035 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 5.657 124.010 118.700 -0.578 0.000 2.424 169 N HA 0.159 4.899 4.740 0.000 0.000 0.271 169 N C 0.488 175.480 175.510 -0.864 0.000 0.985 169 N CA -0.544 52.205 53.050 -0.501 0.000 0.921 169 N CB 1.700 40.044 38.487 -0.239 0.000 1.149 169 N HN 0.542 nan 8.380 nan 0.000 0.492 170 V N 4.183 123.769 119.914 -0.546 0.000 2.261 170 V HA -0.250 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 1.964 64.052 62.300 -0.353 0.000 1.015 170 V CB -0.688 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 2.168 178.568 176.300 0.166 0.000 1.006 171 D CA 2.375 56.425 54.000 0.083 0.000 0.855 171 D CB -0.538 40.307 40.800 0.076 0.000 0.946 171 D HN 0.423 nan 8.370 nan 0.000 0.448 172 T N -0.390 114.243 114.554 0.132 0.000 2.708 172 T HA -0.119 4.231 4.350 0.000 0.000 0.266 172 T C 2.128 176.839 174.700 0.019 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 1.416 110.130 108.800 -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 0.091 0.000 1.164 173 G CA 1.096 46.242 45.100 0.077 0.000 0.768 173 G HN 0.609 nan 8.290 nan 0.000 0.560 174 A N 0.434 123.278 122.820 0.039 0.000 1.865 174 A HA -0.020 4.300 4.320 0.000 0.000 0.217 174 A C 2.469 180.040 177.584 -0.023 0.000 1.191 174 A CA 2.161 54.200 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 -0.547 119.030 119.600 -0.038 0.000 2.117 175 M HA -0.138 4.342 4.480 0.000 0.000 0.262 175 M C 2.552 178.829 176.300 -0.037 0.000 1.065 175 M CA 1.588 56.827 55.300 -0.103 0.000 1.114 175 M CB -1.390 31.026 32.600 -0.307 0.000 1.361 175 M HN 0.514 nan 8.290 nan 0.000 0.408 176 A N 0.250 123.103 122.820 0.054 0.000 1.908 176 A HA -0.201 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 2.667 54.808 52.037 0.173 0.000 0.627 176 A CB -1.266 17.866 19.000 0.220 0.000 0.818 176 A HN 0.610 nan 8.150 nan 0.000 0.445 177 T N -1.364 113.214 114.554 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 1.474 63.575 62.100 0.000 0.000 1.136 177 T CB -0.528 68.328 68.868 -0.020 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 56.105 54.840 -0.053 0.000 0.745 178 L CB -0.945 41.085 42.059 -0.048 0.000 0.898 178 L HN 0.386 nan 8.230 nan 0.000 0.433 179 A N -0.131 122.634 122.820 -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 53.662 52.037 -0.167 0.000 0.631 179 A CB -0.666 18.173 19.000 -0.269 0.000 0.822 179 A HN 0.285 nan 8.150 nan 0.000 0.447 180 L N -0.435 120.725 121.223 -0.104 0.000 2.313 180 L HA -0.021 4.319 4.340 0.000 0.000 0.214 180 L C 2.495 179.298 176.870 -0.113 0.000 1.119 180 L CA 2.111 56.873 54.840 -0.131 0.000 0.809 180 L CB -1.210 40.858 42.059 0.015 0.000 0.933 180 L HN 0.393 nan 8.230 nan 0.000 0.449 181 T N -2.166 112.342 114.554 -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 1.925 120.503 118.600 -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 0.658 56.969 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 -0.430 119.099 119.600 -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 1.910 122.153 120.300 -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 1.663 59.836 58.100 0.120 0.000 1.179 184 Y CB -0.235 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 -0.050 175.475 175.510 0.024 0.000 1.156 185 N CA 0.600 53.711 53.050 0.102 0.000 0.839 185 N CB 0.231 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 0.857 121.264 120.400 0.011 0.000 3.054 186 K HA 0.239 4.559 4.320 0.000 0.000 0.203 186 K C -0.377 176.212 176.600 -0.018 0.000 1.126 186 K CA -0.358 55.925 56.287 -0.007 0.000 1.023 186 K CB 0.940 33.433 32.500 -0.010 0.000 0.722 186 K HN -0.045 nan 8.250 nan 0.000 0.441 187 I N 3.110 123.665 120.570 -0.025 0.000 2.517 187 I HA 0.110 4.280 4.170 0.000 0.000 0.285 187 I C -1.956 174.123 176.117 -0.064 0.000 1.106 187 I CA -2.418 58.852 61.300 -0.050 0.000 1.402 187 I CB -0.429 37.542 38.000 -0.048 0.000 1.399 187 I HN -0.162 nan 8.210 nan 0.000 0.535 188 P HA -0.017 nan 4.420 nan 0.000 0.265 188 P C -0.177 177.092 177.300 -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 32.022 31.700 -0.085 0.000 0.820 189 V N 3.579 123.472 119.914 -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 2.161 64.446 62.300 -0.024 0.000 1.116 189 V CB -0.477 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 0.379 58.595 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 1.901 122.210 120.200 0.182 0.000 2.608 192 E HA -0.093 4.257 4.350 0.000 0.000 0.259 192 E C -0.742 175.926 176.600 0.113 0.000 0.951 192 E CA 0.099 56.572 56.400 0.123 0.000 0.945 192 E CB 0.035 29.785 29.700 0.084 0.000 0.916 192 E HN 0.559 nan 8.360 nan 0.000 0.477 193 E N 2.440 122.665 120.200 0.042 0.000 2.341 193 E HA 0.108 4.458 4.350 0.000 0.000 0.256 193 E C 0.575 177.160 176.600 -0.025 0.000 1.125 193 E CA 0.694 57.103 56.400 0.016 0.000 0.939 193 E CB 0.458 30.159 29.700 0.001 0.000 0.991 193 E HN 0.832 nan 8.360 nan 0.000 0.458 194 G N 2.375 111.148 108.800 -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 0.559 175.289 174.900 -0.284 0.000 0.927 194 G CA -0.461 44.536 45.100 -0.172 0.000 0.893 194 G HN 0.485 nan 8.290 nan 0.000 0.354 195 Y N 1.192 121.356 120.300 -0.227 0.000 2.070 195 Y HA 0.012 4.562 4.550 0.000 0.000 0.279 195 Y C 3.002 178.606 175.900 -0.493 0.000 1.134 195 Y CA 2.272 60.091 58.100 -0.468 0.000 1.113 195 Y CB -0.296 37.973 38.460 -0.318 0.000 0.981 195 Y HN 0.188 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 -0.223 4.118 4.340 0.000 0.000 0.242 196 R C 2.453 178.808 176.300 0.091 0.000 1.142 196 R CA 2.034 58.150 56.100 0.028 0.000 0.960 196 R CB -0.454 29.780 30.300 -0.110 0.000 0.858 196 R HN 0.500 nan 8.270 nan 0.000 0.439 197 S N 0.546 116.254 115.700 0.012 0.000 2.382 197 S HA -0.157 4.313 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 1.098 59.319 58.200 0.037 0.000 0.991 197 S CB -0.521 62.674 63.200 -0.008 0.000 0.823 197 S HN 0.438 nan 8.310 nan 0.000 0.469 198 L N -0.441 120.739 121.223 -0.072 0.000 2.027 198 L HA 0.009 4.349 4.340 0.000 0.000 0.206 198 L C 2.284 179.218 176.870 0.108 0.000 1.074 198 L CA 1.777 56.581 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 2.561 178.473 175.800 0.187 0.000 1.089 199 F CA 1.085 59.211 58.000 0.211 0.000 1.282 199 F CB -1.542 37.643 39.000 0.308 0.000 1.010 199 F HN 0.125 nan 8.300 nan 0.000 0.485 200 G N -1.298 107.763 108.800 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 1.546 176.518 174.900 0.121 0.000 1.156 200 G CA 0.542 45.796 45.100 0.256 0.000 0.793 200 G HN 0.382 nan 8.290 nan 0.000 0.535 201 Q N 0.226 120.098 119.800 0.120 0.000 2.014 201 Q HA -0.144 4.196 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 2.185 58.024 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 1.262 121.219 119.914 0.071 0.000 2.392 202 V HA -0.289 3.831 4.120 0.000 0.000 0.249 202 V C 2.412 178.521 176.094 0.025 0.000 1.059 202 V CA 1.612 63.939 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 -0.706 120.539 121.223 0.037 0.000 2.093 203 L HA -0.138 4.202 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 1.395 56.224 54.840 -0.018 0.000 0.755 203 L CB -0.461 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 0.120 120.497 120.400 -0.038 0.000 2.007 204 K HA -0.213 4.107 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 1.617 57.877 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 1.083 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 0.330 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 1.224 63.460 62.300 -0.107 0.000 1.086 207 V CB -0.501 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 0.729 120.845 120.200 -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 1.024 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 2.156 178.418 176.600 -0.563 0.000 1.045 209 K CA 0.830 56.722 56.287 -0.659 0.000 0.935 209 K CB -0.030 31.710 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 2.403 178.469 176.117 -0.086 0.000 1.105 210 I CA 0.745 61.997 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 1.235 116.866 115.700 -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 1.293 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 1.097 177.395 176.300 -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 -0.288 176.338 176.600 0.044 0.000 1.081 213 K CA -0.029 56.287 56.287 0.048 0.000 1.053 213 K CB 0.695 33.253 32.500 0.098 0.000 0.908 213 K HN 0.289 nan 8.250 nan 0.000 0.556 214 I N 2.905 123.497 120.570 0.037 0.000 2.505 214 I HA -0.050 4.120 4.170 0.000 0.000 0.287 214 I C 0.427 176.589 176.117 0.075 0.000 1.104 214 I CA -0.005 61.337 61.300 0.070 0.000 1.387 214 I CB 0.260 38.327 38.000 0.112 0.000 1.404 214 I HN -0.264 nan 8.210 nan 0.000 0.528 215 K N 4.405 124.849 120.400 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 56.226 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 1.570 121.999 120.400 0.047 0.000 2.826 216 D HA -0.020 4.620 4.640 0.000 0.000 0.247 216 D C -0.174 176.148 176.300 0.038 0.000 1.238 216 D CA 0.424 54.449 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 -2.689 116.039 118.700 0.048 0.000 1.975 217 N HA 0.075 4.815 4.740 0.000 0.000 0.220 217 N C 1.014 176.556 175.510 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 0.196 109.043 108.800 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 0.099 45.266 45.100 0.112 0.000 0.632 218 G HN 0.321 nan 8.290 nan 0.000 0.511 219 I N 2.005 122.640 120.570 0.109 0.000 2.428 219 I HA 0.408 4.578 4.170 0.000 0.000 0.289 219 I C 0.470 176.642 176.117 0.092 0.000 1.019 219 I CA -0.636 60.721 61.300 0.095 0.000 1.351 219 I CB 1.100 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 5.958 126.575 120.570 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 5.881 114.710 108.800 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 45.699 45.100 0.049 0.000 1.024 221 G HN 0.822 nan 8.290 nan 0.000 0.681 222 D N -0.420 119.993 120.400 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 53.869 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 2.314 178.377 176.117 -0.089 0.000 1.064 223 I CA 1.297 62.461 61.300 -0.226 0.000 1.324 223 I CB -1.196 36.424 38.000 -0.633 0.000 1.044 223 I HN 0.393 nan 8.210 nan 0.000 0.399 224 Y N 0.568 120.951 120.300 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 1.028 59.258 58.100 0.216 0.000 1.285 224 Y CB -0.983 37.533 38.460 0.093 0.000 0.991 224 Y HN 0.308 nan 8.280 nan 0.000 0.556 225 S N -2.017 113.804 115.700 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 58.982 58.200 0.136 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 1.589 116.213 114.554 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 1.386 63.538 62.100 0.085 0.000 1.140 226 T CB -0.963 67.969 68.868 0.108 0.000 0.870 226 T HN 0.615 nan 8.240 nan 0.000 0.445 227 G N 1.509 110.355 108.800 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 0.537 45.646 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 1.290 56.094 54.840 -0.060 0.000 0.748 228 L CB -0.551 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 -0.482 122.305 122.820 -0.055 0.000 1.940 229 A HA -0.250 4.070 4.320 0.000 0.000 0.219 229 A C 2.271 179.740 177.584 -0.192 0.000 1.176 229 A CA 1.805 53.776 52.037 -0.110 0.000 0.631 229 A CB -0.474 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 -0.935 118.595 119.600 -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 2.288 178.230 176.000 -0.097 0.000 0.993 231 Q CA 1.893 57.639 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 0.611 nan 8.270 nan 0.000 0.417 232 A N 1.143 123.888 122.820 -0.125 0.000 1.884 232 A HA -0.226 4.094 4.320 0.000 0.000 0.219 232 A C 2.123 179.631 177.584 -0.128 0.000 1.197 232 A CA 1.660 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 0.329 nan 8.150 nan 0.000 0.450 233 L N 0.252 121.345 121.223 -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 1.353 56.044 54.840 -0.247 0.000 0.763 233 L CB -0.255 41.365 42.059 -0.732 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 0.031 0.000 2.710 234 S HA 0.133 4.603 4.470 0.000 0.000 0.224 234 S C 0.954 175.580 174.600 0.044 0.000 0.948 234 S CA -0.175 58.094 58.200 0.115 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 0.828 120.744 119.914 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 0.885 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 0.705 nan 8.190 nan 0.000 0.437 236 T N 0.423 114.940 114.554 -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 61.391 62.100 -0.104 0.000 1.128 236 T CB 0.685 69.492 68.868 -0.100 0.000 0.984 236 T HN 0.148 nan 8.240 nan 0.000 0.549 237 P HA 0.040 nan 4.420 nan 0.000 0.217 237 P C 0.285 177.537 177.300 -0.081 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 -2.430 174.153 176.600 -0.030 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 -0.853 176.451 177.300 0.007 0.000 1.233 239 P CA -0.351 62.758 63.100 0.015 0.000 0.789 239 P CB 0.657 32.385 31.700 0.047 0.000 0.951 240 S N 0.231 115.938 115.700 0.012 0.000 2.592 240 S HA 0.183 4.653 4.470 0.000 0.000 0.271 240 S C 0.973 175.583 174.600 0.018 0.000 1.326 240 S CA -0.477 57.723 58.200 0.001 0.000 1.024 240 S CB 0.755 63.951 63.200 -0.007 0.000 0.921 240 S HN 0.266 nan 8.310 nan 0.000 0.527 241 K N 1.376 121.779 120.400 0.005 0.000 1.975 241 K HA -0.146 4.174 4.320 0.000 0.000 0.225 241 K C 0.848 177.463 176.600 0.025 0.000 1.050 241 K CA 1.398 57.691 56.287 0.011 0.000 0.992 241 K CB -0.348 32.153 32.500 0.002 0.000 0.738 241 K HN 0.659 nan 8.250 nan 0.000 0.446 242 K N 2.932 123.348 120.400 0.026 0.000 2.402 242 K HA -0.099 4.221 4.320 0.000 0.000 0.279 242 K C -0.415 176.228 176.600 0.071 0.000 1.082 242 K CA 0.150 56.462 56.287 0.041 0.000 1.080 242 K CB 0.191 32.714 32.500 0.038 0.000 0.899 242 K HN 0.149 nan 8.250 nan 0.000 0.469 243 E N 4.736 124.980 120.200 0.073 0.000 2.376 243 E HA -0.092 4.258 4.350 0.000 0.000 0.266 243 E C -0.928 175.770 176.600 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 30.194 29.700 0.061 0.000 0.972 243 E HN 0.480 nan 8.360 nan 0.000 0.439 244 W N 5.863 127.161 121.300 -0.003 0.000 2.304 244 W HA 0.128 4.788 4.660 0.000 0.000 0.313 244 W C -0.164 176.355 176.519 0.001 0.000 1.323 244 W CA -0.833 56.512 57.345 -0.000 0.000 1.223 244 W CB 0.356 29.815 29.460 -0.000 0.000 1.237 244 W HN 0.454 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 1.365 176.420 175.510 -0.758 0.000 1.209 245 N CA 0.070 52.888 53.050 -0.386 0.000 1.154 245 N CB -0.442 37.956 38.487 -0.148 0.000 1.444 245 N HN 0.660 nan 8.380 nan 0.000 0.529 246 c N 2.836 120.754 118.600 -1.138 0.000 2.393 246 c HA -0.143 4.427 4.570 0.000 0.000 0.276 246 c C 2.558 176.299 174.090 -0.581 0.000 1.215 246 c CA 1.260 56.775 56.329 -1.358 0.000 1.743 246 c CB -0.647 41.187 42.510 -1.128 0.000 2.044 246 c HN 0.787 nan 8.230 nan 0.000 0.464 247 K N 0.651 120.830 120.400 -0.369 0.000 2.074 247 K HA -0.256 4.064 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 2.070 58.237 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 -0.269 120.041 120.400 -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 2.188 58.432 56.287 -0.072 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 -0.143 114.401 114.554 -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 1.135 115.704 114.554 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 1.084 63.200 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 2.082 178.404 176.300 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 40.702 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 4.324 4.480 0.000 0.000 0.261 252 M C 1.961 178.312 176.300 0.085 0.000 1.067 252 M CA 1.038 56.372 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 0.604 121.238 120.570 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 1.160 62.558 61.300 0.163 0.000 1.382 253 I CB -1.156 36.924 38.000 0.133 0.000 1.060 253 I HN 0.353 nan 8.210 nan 0.000 0.418 254 L N 0.213 121.495 121.223 0.098 0.000 2.005 254 L HA -0.230 4.110 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 1.283 56.173 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 -0.065 118.677 118.700 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 1.128 54.213 53.050 0.058 0.000 0.862 255 N CB -0.079 38.432 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 1.651 178.334 176.600 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 -0.532 120.158 120.570 0.200 0.000 2.731 257 I HA -0.083 4.087 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 0.319 61.768 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 -0.050 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 1.590 178.223 176.600 0.054 0.000 1.047 258 K CA 1.155 57.481 56.287 0.066 0.000 0.930 258 K CB 0.026 32.556 32.500 0.049 0.000 0.720 258 K HN 0.238 nan 8.250 nan 0.000 0.450 259 Q N -0.738 119.093 119.800 0.052 0.000 2.415 259 Q HA 0.078 4.418 4.340 0.000 0.000 0.206 259 Q C 0.986 177.007 176.000 0.034 0.000 0.946 259 Q CA 0.804 56.625 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 0.978 175.968 174.900 0.149 0.000 0.983 260 G CA 0.654 45.813 45.100 0.098 0.000 0.676 260 G HN 0.238 nan 8.290 nan 0.000 0.528 261 K N -0.642 119.772 120.400 0.024 0.000 2.362 261 K HA 0.071 4.391 4.320 0.000 0.000 0.200 261 K C 0.699 177.178 176.600 -0.201 0.000 1.046 261 K CA 0.637 56.853 56.287 -0.118 0.000 0.952 261 K CB -0.093 32.160 32.500 -0.411 0.000 0.753 261 K HN 0.467 nan 8.250 nan 0.000 0.466 262 F N 1.991 122.069 119.950 0.213 0.000 2.578 262 F HA 0.141 4.668 4.527 0.000 0.000 0.314 262 F C 1.581 177.458 175.800 0.128 0.000 1.225 262 F CA -0.734 57.360 58.000 0.157 0.000 1.215 262 F CB -0.157 38.920 39.000 0.129 0.000 1.448 262 F HN 0.123 nan 8.300 nan 0.000 0.548 263 H N -1.839 117.353 119.070 0.203 0.000 2.516 263 H HA 0.116 4.672 4.556 0.000 0.000 0.284 263 H C 0.487 175.878 175.328 0.105 0.000 0.999 263 H CA 0.049 56.174 56.048 0.129 0.000 1.303 263 H CB -0.046 29.763 29.762 0.078 0.000 1.452 263 H HN 0.181 nan 8.280 nan 0.000 0.530 264 N N 4.239 122.778 118.700 -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 1.366 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 1.352 178.512 177.300 -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 1.485 120.819 119.600 -0.443 0.000 2.132 266 M HA -0.107 4.373 4.480 0.000 0.000 0.263 266 M C 2.210 178.116 176.300 -0.657 0.000 1.065 266 M CA 2.277 57.136 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 -0.208 115.159 115.700 -0.556 0.000 2.423 267 S HA -0.084 4.386 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 1.252 59.466 58.200 0.023 0.000 0.965 267 S CB -1.088 62.431 63.200 0.532 0.000 0.785 267 S HN 0.636 nan 8.310 nan 0.000 0.495 268 I N 2.144 122.687 120.570 -0.045 0.000 2.233 268 I HA -0.064 4.106 4.170 0.000 0.000 0.243 268 I C 3.119 179.163 176.117 -0.120 0.000 1.093 268 I CA 1.042 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 1.618 53.607 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 -0.901 118.881 119.800 -0.029 0.000 2.425 270 Q HA 0.122 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 -3.415 117.078 120.570 -0.128 0.000 3.939 271 I HA -0.005 4.165 4.170 0.000 0.000 0.313 271 I C 2.060 178.094 176.117 -0.138 0.000 1.274 271 I CA -0.151 61.047 61.300 -0.170 0.000 1.301 271 I CB -0.210 37.594 38.000 -0.326 0.000 1.105 271 I HN -0.002 nan 8.210 nan 0.000 0.427 272 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 -0.202 176.632 176.870 -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 40.804 42.059 -0.076 0.000 0.890 272 L HN 0.212 nan 8.230 nan 0.000 0.435 273 P HA -0.126 nan 4.420 nan 0.000 0.215 273 P C 1.701 178.982 177.300 -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 -0.129 115.543 115.700 -0.046 0.000 2.356 274 S HA -0.127 4.343 4.470 0.000 0.000 0.223 274 S C 1.934 176.529 174.600 -0.009 0.000 1.032 274 S CA 1.183 59.371 58.200 -0.020 0.000 1.005 274 S CB -1.443 61.749 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 -0.026 0.000 2.189 275 L HA -0.100 4.240 4.340 0.000 0.000 0.214 275 L C 1.950 178.814 176.870 -0.011 0.000 1.097 275 L CA 0.986 55.814 54.840 -0.019 0.000 0.764 275 L CB -0.409 41.628 42.059 -0.038 0.000 0.900 275 L HN 0.170 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 0.373 32.860 32.500 -0.022 0.000 0.853 276 K HN 0.304 nan 8.250 nan 0.000 0.523 277 G N 2.563 111.364 108.800 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 -0.196 174.710 174.900 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 0.873 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 34.371 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 4.681 4.350 0.000 0.000 0.299 279 T C 0.490 175.247 174.700 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 69.270 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 0.067 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 58.090 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 1.047 177.936 176.870 0.032 0.000 1.133 281 L CA 0.975 55.843 54.840 0.046 0.000 0.816 281 L CB -0.133 41.939 42.059 0.021 0.000 0.933 281 L HN 0.086 nan 8.230 nan 0.000 0.449 282 D N -1.250 119.175 120.400 0.042 0.000 2.340 282 D HA -0.004 4.636 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 0.253 54.269 54.000 0.025 0.000 0.842 282 D CB 0.735 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 1.830 121.754 119.914 0.016 0.000 2.287 283 V HA -0.177 3.943 4.120 0.000 0.000 0.248 283 V C -0.641 175.443 176.094 -0.017 0.000 1.053 283 V CA 1.797 64.091 62.300 -0.010 0.000 1.027 283 V CB -0.933 30.868 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 1.238 178.532 177.300 -0.011 0.000 1.144 284 P CA 1.072 64.162 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 55.791 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 1.690 121.600 119.914 -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 0.537 32.351 31.823 -0.014 0.000 0.900 286 V HN 0.198 nan 8.190 nan 0.000 0.494 287 T N 4.156 118.711 114.554 0.001 0.000 2.934 287 T HA 0.437 4.787 4.350 0.000 0.000 0.283 287 T C -0.300 174.401 174.700 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 2.019 120.617 118.600 -0.003 0.000 2.369 288 c HA 0.725 5.295 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 -0.583 55.745 56.329 -0.002 0.000 1.487 288 c CB 0.441 42.947 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 -1.298 173.274 174.600 -0.046 0.000 0.830 289 S CA 0.109 58.304 58.200 -0.008 0.000 1.318 289 S CB -0.366 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 1.222 64.188 63.100 -0.222 0.000 0.828 290 P CB 0.041 31.463 31.700 -0.464 0.000 0.788 291 D N -1.971 118.319 120.400 -0.183 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 38.840 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 0.356 56.454 56.048 0.083 0.000 1.435 292 H CB 0.755 30.578 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 -0.272 176.389 176.600 0.101 0.000 1.036 293 E CA -0.916 55.580 56.400 0.161 0.000 0.864 293 E CB 1.073 30.850 29.700 0.128 0.000 1.035 293 E HN 0.309 nan 8.360 nan 0.000 0.408 294 V N 0.848 120.771 119.914 0.015 0.000 2.446 294 V HA 0.037 4.157 4.120 0.000 0.000 0.276 294 V C 0.032 176.036 176.094 -0.149 0.000 1.030 294 V CA -0.697 61.562 62.300 -0.069 0.000 1.033 294 V CB 0.533 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 7.117 126.719 119.800 -0.329 0.000 2.324 295 Q HA 0.414 4.754 4.340 0.000 0.000 0.257 295 Q C -2.245 173.646 176.000 -0.181 0.000 1.080 295 Q CA -1.279 54.335 55.803 -0.315 0.000 0.907 295 Q CB 0.463 28.869 28.738 -0.555 0.000 1.274 295 Q HN 0.774 nan 8.270 nan 0.000 0.434 296 P HA -0.012 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 0.052 63.111 63.100 -0.069 0.000 0.775 296 P CB 0.376 32.048 31.700 -0.046 0.000 0.854 297 T N 2.410 116.936 114.554 -0.047 0.000 2.934 297 T HA 0.102 4.452 4.350 0.000 0.000 0.306 297 T C 0.517 175.199 174.700 -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 68.666 68.868 -0.026 0.000 0.982 297 T HN 0.246 nan 8.240 nan 0.000 0.544 298 L N 3.931 125.140 121.223 -0.025 0.000 2.725 298 L HA 0.274 4.614 4.340 0.000 0.000 0.270 298 L C -1.612 175.252 176.870 -0.010 0.000 1.422 298 L CA -1.423 53.407 54.840 -0.017 0.000 0.770 298 L CB 0.086 42.135 42.059 -0.017 0.000 1.081 298 L HN 0.568 nan 8.230 nan 0.000 0.527 309 A N 1.090 123.906 122.820 -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 -0.480 51.552 52.037 -0.008 0.000 0.872 309 A CB -0.562 18.431 19.000 -0.012 0.000 0.421 309 A HN 0.666 nan 8.150 nan 0.000 0.445 310 S N 2.866 118.564 115.700 -0.003 0.000 2.481 310 S HA 0.205 4.675 4.470 0.000 0.000 0.282 310 S C 0.868 175.462 174.600 -0.009 0.000 1.243 310 S CA -0.025 58.173 58.200 -0.003 0.000 1.078 310 S CB -0.097 63.106 63.200 0.005 0.000 0.916 310 S HN 0.974 nan 8.310 nan 0.000 0.495 311 N N 5.116 123.806 118.700 -0.016 0.000 2.407 311 N HA 0.019 4.759 4.740 0.000 0.000 0.250 311 N C -0.199 175.289 175.510 -0.037 0.000 1.236 311 N CA 0.343 53.377 53.050 -0.028 0.000 0.879 311 N CB 0.320 38.790 38.487 -0.029 0.000 1.088 311 N HN 0.502 nan 8.380 nan 0.000 0.450 312 I N 0.119 120.656 120.570 -0.055 0.000 3.062 312 I HA 0.316 4.486 4.170 0.000 0.000 0.316 312 I C 0.883 176.925 176.117 -0.126 0.000 1.041 312 I CA -1.081 60.166 61.300 -0.088 0.000 1.069 312 I CB 1.582 39.527 38.000 -0.092 0.000 1.300 312 I HN 0.591 nan 8.210 nan 0.000 0.518 313 T N 0.791 115.212 114.554 -0.223 0.000 2.829 313 T HA 0.700 5.050 4.350 0.000 0.000 0.280 313 T C -0.934 173.625 174.700 -0.235 0.000 0.999 313 T CA -0.563 61.411 62.100 -0.210 0.000 0.983 313 T CB 1.593 70.361 68.868 -0.167 0.000 0.968 313 T HN 0.350 nan 8.240 nan 0.000 0.446 314 V N 4.697 124.539 119.914 -0.121 0.000 2.709 314 V HA 0.494 4.614 4.120 0.000 0.000 0.308 314 V C -0.363 175.743 176.094 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 33.690 31.823 -0.091 0.000 1.003 314 V HN 0.933 nan 8.190 nan 0.000 0.425 315 I N 5.266 125.899 120.570 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 61.008 61.300 0.204 0.000 1.293 315 I CB 0.539 38.686 38.000 0.245 0.000 1.403 315 I HN 0.576 nan 8.210 nan 0.000 0.484 316 Y N 6.411 126.764 120.300 0.089 0.000 2.447 316 Y HA 0.416 4.966 4.550 0.000 0.000 0.325 316 Y C -0.167 175.831 175.900 0.163 0.000 0.976 316 Y CA -0.951 57.193 58.100 0.073 0.000 1.280 316 Y CB 0.932 39.414 38.460 0.037 0.000 1.104 316 Y HN 0.553 nan 8.280 nan 0.000 0.486 317 T N 7.350 121.749 114.554 -0.257 0.000 2.909 317 T HA 0.522 4.872 4.350 0.000 0.000 0.289 317 T C -0.159 174.158 174.700 -0.637 0.000 1.005 317 T CA -0.392 61.502 62.100 -0.343 0.000 1.084 317 T CB 0.671 69.363 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 -1.161 174.764 176.117 -0.319 0.000 1.059 318 I CA -0.924 60.031 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 4.850 123.480 118.700 -0.117 0.000 2.407 319 N HA 0.386 5.126 4.740 0.000 0.000 0.277 319 N C -1.428 174.190 175.510 0.179 0.000 0.995 319 N CA -0.331 52.728 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 -0.008 0.000 0.854 321 Q CA -0.202 55.610 55.803 0.014 0.000 1.123 321 Q CB 0.692 29.446 28.738 0.027 0.000 1.226 321 Q HN 0.509 nan 8.270 nan 0.000 0.454 322 L N -0.959 120.261 121.223 -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 0.576 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 1.708 110.471 108.800 -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 -0.209 174.668 174.900 -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 -1.883 118.014 119.914 -0.030 0.000 2.435 325 V HA 0.741 4.861 4.120 0.000 0.000 0.263 325 V C -0.132 175.949 176.094 -0.022 0.000 1.087 325 V CA 0.783 63.068 62.300 -0.025 0.000 1.253 325 V CB 0.648 32.458 31.823 -0.022 0.000 1.462 325 V HN 1.490 nan 8.190 nan 0.000 0.547 326 E N 4.469 124.653 120.200 -0.026 0.000 2.499 326 E HA 0.472 4.822 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 30.931 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 -0.632 176.245 176.870 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 43.293 42.059 -0.006 0.000 1.489 327 L HN 0.477 nan 8.230 nan 0.000 0.412 328 L N -2.011 119.234 121.223 0.036 0.000 2.409 328 L HA 0.651 4.991 4.340 0.000 0.000 0.255 328 L C -0.732 176.224 176.870 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 -0.580 119.343 119.950 -0.044 0.000 3.087 329 F HA 0.319 4.846 4.527 0.000 0.000 0.371 329 F C 0.207 175.995 175.800 -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 3.830 122.561 118.700 0.053 0.000 2.256 330 N HA -0.068 4.672 4.740 0.000 0.000 0.277 330 N C -0.351 175.207 175.510 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 0.759 121.034 120.200 0.124 0.000 2.250 331 E HA 0.596 4.946 4.350 0.000 0.000 0.265 331 E C 0.052 176.755 176.600 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 0.591 4.941 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 -0.728 61.337 62.100 -0.057 0.000 1.007 332 T CB 0.642 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 2.416 122.959 120.570 -0.046 0.000 2.647 333 I HA 0.611 4.781 4.170 0.000 0.000 0.295 333 I C -1.090 174.995 176.117 -0.053 0.000 1.078 333 I CA -1.080 60.210 61.300 -0.017 0.000 1.048 333 I CB 2.003 40.005 38.000 0.003 0.000 1.239 333 I HN 0.698 nan 8.210 nan 0.000 0.421 334 N N 3.084 121.752 118.700 -0.055 0.000 2.647 334 N HA 0.703 5.443 4.740 0.000 0.000 0.266 334 N C -0.966 174.500 175.510 -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 -2.546 117.328 119.914 -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 61.681 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 2.865 118.523 115.700 -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 -0.056 0.000 1.149 336 S CA -0.711 57.448 58.200 -0.068 0.000 1.034 336 S CB 1.563 64.712 63.200 -0.086 0.000 1.015 336 S HN 1.292 nan 8.310 nan 0.000 0.486 337 V N 2.221 122.108 119.914 -0.046 0.000 2.621 337 V HA 0.111 4.231 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 -0.085 62.193 62.300 -0.038 0.000 1.210 337 V CB -1.331 30.473 31.823 -0.032 0.000 0.864 337 V HN 1.043 nan 8.190 nan 0.000 0.477 338 K N 2.952 123.332 120.400 -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 -0.667 115.013 115.700 -0.034 0.000 2.587 339 S HA 0.385 4.855 4.470 0.000 0.000 0.252 339 S C 1.224 175.789 174.600 -0.057 0.000 1.282 339 S CA 0.636 58.809 58.200 -0.045 0.000 0.977 339 S CB 0.240 63.421 63.200 -0.033 0.000 1.015 339 S HN 1.217 nan 8.310 nan 0.000 0.557 340 G N 0.039 108.795 108.800 -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 0.509 45.563 45.100 -0.077 0.000 0.632 340 G HN 0.646 nan 8.290 nan 0.000 0.537 341 S N 0.398 116.052 115.700 -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 1.404 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 3.665 123.523 119.914 -0.092 0.000 2.837 342 V HA 0.442 4.562 4.120 0.000 0.000 0.310 342 V C 1.431 177.456 176.094 -0.115 0.000 1.059 342 V CA -0.789 61.453 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 2.209 123.370 121.223 -0.104 0.000 2.151 343 L HA -0.174 4.166 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 2.149 56.884 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 -1.339 119.749 121.223 -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 56.496 54.840 -0.220 0.000 0.752 344 L CB -0.762 41.225 42.059 -0.120 0.000 0.896 344 L HN 0.152 nan 8.230 nan 0.000 0.433 345 V N -1.389 118.452 119.914 -0.122 0.000 2.343 345 V HA -0.278 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 1.591 63.836 62.300 -0.091 0.000 1.036 345 V CB -0.838 30.935 31.823 -0.082 0.000 0.654 345 V HN 0.334 nan 8.190 nan 0.000 0.451 346 V N -0.199 119.595 119.914 -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 -0.326 0.000 1.057 346 V CA 1.880 64.020 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 4.119 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 2.263 56.843 54.840 -0.434 0.000 0.749 347 L CB -1.081 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 0.112 0.000 0.988 348 E CA 0.937 57.482 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 0.054 120.264 120.200 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 29.518 29.700 -0.050 0.000 0.755 349 E HN 0.222 nan 8.360 nan 0.000 0.453 350 A N 1.565 124.357 122.820 -0.046 0.000 1.917 350 A HA -0.302 4.018 4.320 0.000 0.000 0.219 350 A C 2.194 179.808 177.584 0.049 0.000 1.182 350 A CA 2.174 54.163 52.037 -0.079 0.000 0.633 350 A CB -0.742 18.222 19.000 -0.060 0.000 0.819 350 A HN 0.301 nan 8.150 nan 0.000 0.448 351 Q N -0.485 119.428 119.800 0.188 0.000 2.135 351 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 351 Q C 2.235 178.297 176.000 0.102 0.000 0.981 351 Q CA 1.953 57.887 55.803 0.218 0.000 0.856 351 Q CB -0.167 28.716 28.738 0.242 0.000 0.902 351 Q HN 0.702 nan 8.270 nan 0.000 0.425 352 R N -0.029 120.508 120.500 0.061 0.000 2.062 352 R HA -0.077 4.263 4.340 0.000 0.000 0.226 352 R C 2.066 178.375 176.300 0.015 0.000 1.125 352 R CA 1.416 57.531 56.100 0.026 0.000 0.966 352 R CB 0.024 30.332 30.300 0.014 0.000 0.861 352 R HN 0.122 nan 8.270 nan 0.000 0.433 353 K N -0.081 120.317 120.400 -0.003 0.000 2.025 353 K HA -0.111 4.209 4.320 0.000 0.000 0.207 353 K C 0.347 176.946 176.600 -0.003 0.000 1.049 353 K CA 1.196 57.472 56.287 -0.019 0.000 0.933 353 K CB -0.060 32.406 32.500 -0.057 0.000 0.714 353 K HN 0.074 nan 8.250 nan 0.000 0.438 354 N N -0.656 118.051 118.700 0.012 0.000 2.410 354 N HA 0.157 4.897 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 -2.214 50.878 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 -0.281 nan 8.380 nan 0.000 0.490 355 P HA -0.001 nan 4.420 nan 0.000 0.230 355 P C 1.228 178.607 177.300 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 0.061 4.541 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 1.442 56.823 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 1.115 121.099 119.950 0.057 0.000 2.701 357 F HA 0.227 4.754 4.527 0.000 0.000 0.295 357 F C 0.742 176.637 175.800 0.157 0.000 1.165 357 F CA -0.447 57.614 58.000 0.101 0.000 1.399 357 F CB -0.259 38.834 39.000 0.154 0.000 0.996 357 F HN 0.008 nan 8.300 nan 0.000 0.513 358 K N 1.877 122.403 120.400 0.209 0.000 2.380 358 K HA 0.255 4.575 4.320 0.000 0.000 0.267 358 K C -0.589 176.118 176.600 0.178 0.000 0.990 358 K CA 0.032 56.397 56.287 0.129 0.000 0.946 358 K CB 0.549 33.070 32.500 0.034 0.000 0.937 358 K HN 0.199 nan 8.250 nan 0.000 0.491 359 F N -0.508 119.454 119.950 0.020 0.000 2.668 359 F HA 0.521 5.048 4.527 0.000 0.000 0.309 359 F C -1.601 174.211 175.800 0.021 0.000 1.117 359 F CA -1.088 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 0.202 120.491 120.200 0.149 0.000 2.312 360 E HA 0.650 5.000 4.350 0.000 0.000 0.267 360 E C -1.260 175.481 176.600 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 32.107 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 -0.520 61.712 62.100 0.220 0.000 1.009 361 T CB 1.531 70.538 68.868 0.233 0.000 1.118 361 T HN 0.420 nan 8.240 nan 0.000 0.497 362 T N 2.498 117.147 114.554 0.158 0.000 3.041 362 T HA 0.557 4.907 4.350 0.000 0.000 0.321 362 T C -0.881 173.895 174.700 0.126 0.000 1.184 362 T CA -0.731 61.453 62.100 0.139 0.000 1.050 362 T CB 1.287 70.244 68.868 0.148 0.000 1.159 362 T HN 0.597 nan 8.240 nan 0.000 0.469 363 M N 4.351 124.029 119.600 0.130 0.000 2.250 363 M HA 0.660 5.140 4.480 0.000 0.000 0.344 363 M C 0.187 176.523 176.300 0.059 0.000 1.150 363 M CA 0.551 55.913 55.300 0.104 0.000 1.147 363 M CB 0.862 33.558 32.600 0.161 0.000 1.498 363 M HN 0.952 nan 8.290 nan 0.000 0.461 364 T N -0.362 114.068 114.554 -0.207 0.000 2.739 364 T HA 0.410 4.760 4.350 0.000 0.000 0.303 364 T C 0.523 174.654 174.700 -0.949 0.000 1.389 364 T CA -0.233 61.553 62.100 -0.523 0.000 1.001 364 T CB 0.361 69.158 68.868 -0.117 0.000 1.436 364 T HN 0.725 nan 8.240 nan 0.000 0.500 365 S N -0.732 114.399 115.700 -0.949 0.000 2.420 365 S HA -0.114 4.356 4.470 0.000 0.000 0.237 365 S C 1.324 175.681 174.600 -0.406 0.000 1.023 365 S CA 1.039 58.858 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 2.040 123.175 121.300 -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 0.332 29.692 29.460 -0.167 0.000 1.096 366 W HN 0.677 nan 8.180 nan 0.000 0.639 367 G N -0.634 108.172 108.800 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 -1.938 172.962 174.900 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 1.357 122.595 121.223 0.026 0.000 2.369 368 L HA 0.557 4.897 4.340 0.000 0.000 0.279 368 L C 0.684 177.587 176.870 0.055 0.000 1.108 368 L CA -0.341 54.529 54.840 0.049 0.000 0.852 368 L CB 0.733 42.824 42.059 0.052 0.000 1.169 368 L HN 0.450 nan 8.230 nan 0.000 0.452 369 V N 5.049 125.016 119.914 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 1.987 33.892 31.823 0.137 0.000 0.985 369 V HN 0.348 nan 8.190 nan 0.000 0.454 370 V N 4.622 124.669 119.914 0.221 0.000 2.387 370 V HA 0.095 4.215 4.120 0.000 0.000 0.260 370 V C 1.366 177.670 176.094 0.350 0.000 1.054 370 V CA 0.974 63.439 62.300 0.274 0.000 0.967 370 V CB 1.078 33.071 31.823 0.283 0.000 1.036 370 V HN 1.139 nan 8.190 nan 0.000 0.481 371 S N 3.346 119.241 115.700 0.325 0.000 2.486 371 S HA 0.126 4.597 4.470 0.000 0.000 0.220 371 S C 0.725 175.591 174.600 0.444 0.000 1.011 371 S CA 0.455 58.870 58.200 0.357 0.000 0.921 371 S CB 0.320 63.676 63.200 0.260 0.000 0.785 371 S HN 0.787 nan 8.310 nan 0.000 0.517 372 S N 0.076 115.999 115.700 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 0.359 0.000 0.933 372 S CB 0.922 64.269 63.200 0.245 0.000 1.100 372 S HN 0.361 nan 8.310 nan 0.000 0.468 373 I N 4.110 124.680 120.570 -0.001 0.000 2.418 373 I HA 0.469 4.639 4.170 0.000 0.000 0.287 373 I C 0.386 176.474 176.117 -0.048 0.000 1.008 373 I CA -0.641 60.531 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 5.131 123.817 118.700 -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 1.182 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 4.520 4.740 0.000 0.000 0.236 375 N C -0.638 174.884 175.510 0.019 0.000 0.930 375 N CA 1.241 54.309 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 0.957 177.099 176.117 0.041 0.000 1.078 376 I CA -0.897 60.332 61.300 -0.119 0.000 1.292 376 I CB 0.297 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 6.838 129.692 122.820 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 19.711 19.000 0.187 0.000 1.206 377 A HN 0.736 nan 8.150 nan 0.000 0.482 378 E N 1.312 121.796 120.200 0.474 0.000 2.442 378 E HA 0.124 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 -0.047 56.601 56.400 0.414 0.000 0.928 378 E CB 0.387 30.296 29.700 0.350 0.000 0.937 378 E HN 0.517 nan 8.360 nan 0.000 0.446 379 N N 2.253 121.097 118.700 0.240 0.000 2.310 379 N HA 0.087 4.827 4.740 0.000 0.000 0.292 379 N C -0.012 175.534 175.510 0.061 0.000 1.049 379 N CA -0.765 52.364 53.050 0.131 0.000 0.849 379 N CB 1.992 40.546 38.487 0.113 0.000 1.532 379 N HN 0.274 nan 8.380 nan 0.000 0.479 380 V N 2.112 122.041 119.914 0.025 0.000 2.379 380 V HA -0.115 4.005 4.120 0.000 0.000 0.245 380 V C 1.656 177.719 176.094 -0.053 0.000 1.044 380 V CA 1.400 63.713 62.300 0.022 0.000 1.036 380 V CB -0.611 31.233 31.823 0.033 0.000 0.664 380 V HN 0.708 nan 8.190 nan 0.000 0.453 381 N N 0.321 118.943 118.700 -0.130 0.000 2.453 381 N HA -0.143 4.597 4.740 0.000 0.000 0.183 381 N C 1.497 176.905 175.510 -0.170 0.000 1.041 381 N CA 1.385 54.331 53.050 -0.173 0.000 0.900 381 N CB -0.308 38.040 38.487 -0.231 0.000 0.961 381 N HN 0.701 nan 8.380 nan 0.000 0.443 382 H N 0.348 119.386 119.070 -0.053 0.000 2.553 382 H HA 0.225 4.781 4.556 0.000 0.000 0.265 382 H C -0.067 175.143 175.328 -0.197 0.000 0.964 382 H CA -0.282 55.710 56.048 -0.093 0.000 1.156 382 H CB 0.383 30.116 29.762 -0.049 0.000 1.411 382 H HN -0.064 nan 8.280 nan 0.000 0.558 383 K N 1.429 121.738 120.400 -0.152 0.000 3.419 383 K HA -0.164 4.156 4.320 0.000 0.000 0.272 383 K C -0.814 175.471 176.600 -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 0.809 115.273 114.554 -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 -0.229 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 1.400 121.410 120.300 -0.484 0.000 2.698 385 Y HA 0.844 5.394 4.550 0.000 0.000 0.332 385 Y C -1.652 173.975 175.900 -0.454 0.000 1.119 385 Y CA -2.609 55.326 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 2.507 123.770 121.300 -0.062 0.000 2.316 386 W HA 0.492 5.152 4.660 0.000 0.000 0.308 386 W C -0.176 176.086 176.519 -0.428 0.000 1.106 386 W CA -0.283 56.917 57.345 -0.241 0.000 1.262 386 W CB 1.405 30.838 29.460 -0.044 0.000 1.233 386 W HN 0.480 nan 8.180 nan 0.000 0.447 387 Q N 3.501 123.024 119.800 -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 54.989 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 5.133 125.089 119.950 0.011 0.000 2.404 388 F HA 0.367 4.894 4.527 0.000 0.000 0.354 388 F C -0.076 175.666 175.800 -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 0.061 121.313 121.223 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 -0.016 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 0.728 116.400 115.700 -0.047 0.000 2.411 390 S HA 0.502 4.972 4.470 0.000 0.000 0.304 390 S C 1.022 175.640 174.600 0.031 0.000 1.098 390 S CA 0.612 58.801 58.200 -0.018 0.000 1.068 390 S CB -0.335 62.885 63.200 0.033 0.000 1.032 390 S HN 1.233 nan 8.310 nan 0.000 0.511 391 G N 3.613 112.410 108.800 -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 0.968 46.117 45.100 0.083 0.000 1.115 391 G HN 1.348 nan 8.290 nan 0.000 0.667 392 V N 0.184 120.127 119.914 0.050 0.000 3.157 392 V HA 0.401 4.521 4.120 0.000 0.000 0.253 392 V C 0.965 177.078 176.094 0.031 0.000 1.637 392 V CA 2.114 64.439 62.300 0.040 0.000 1.058 392 V CB 0.752 32.610 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 60.194 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 -0.175 177.113 177.300 -0.020 0.000 1.195 394 P CA -0.599 62.504 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 3.135 124.320 121.223 -0.063 0.000 2.474 395 L HA 0.144 4.484 4.340 0.000 0.000 0.259 395 L C 1.386 178.208 176.870 -0.080 0.000 1.232 395 L CA 1.024 55.770 54.840 -0.158 0.000 0.821 395 L CB -0.248 41.617 42.059 -0.323 0.000 1.108 395 L HN 0.520 nan 8.230 nan 0.000 0.495 396 N N -0.423 118.242 118.700 -0.058 0.000 2.588 396 N HA 0.217 4.957 4.740 0.000 0.000 0.298 396 N C -0.901 174.606 175.510 -0.005 0.000 1.718 396 N CA -0.400 52.641 53.050 -0.014 0.000 0.888 396 N CB 0.468 38.989 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 -0.345 176.173 176.600 -0.137 0.000 0.958 397 E CA -1.310 55.025 56.400 -0.107 0.000 0.779 397 E CB 1.812 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 -0.026 108.683 108.800 -0.151 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 1.106 175.928 174.900 -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 -1.307 118.464 119.914 -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 -0.976 121.800 122.820 -0.072 0.000 2.345 400 A HA 0.257 4.577 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 0.658 52.682 52.037 -0.022 0.000 0.875 400 A CB -0.139 18.860 19.000 -0.001 0.000 0.929 400 A HN 0.568 nan 8.150 nan 0.000 0.502 401 D N -2.610 117.824 120.400 0.056 0.000 2.403 401 D HA 0.113 4.753 4.640 0.000 0.000 0.280 401 D C -0.148 176.219 176.300 0.111 0.000 1.091 401 D CA 0.048 54.137 54.000 0.148 0.000 0.884 401 D CB -0.074 40.815 40.800 0.148 0.000 1.427 401 D HN 0.371 nan 8.370 nan 0.000 0.504 402 Y N 2.165 122.438 120.300 -0.046 0.000 2.425 402 Y HA 0.255 4.805 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 0.200 58.266 58.100 -0.056 0.000 1.372 402 Y CB 0.384 38.779 38.460 -0.108 0.000 1.253 402 Y HN -0.181 nan 8.280 nan 0.000 0.536 403 I N 9.389 129.496 120.570 -0.772 0.000 2.382 403 I HA 0.269 4.439 4.170 0.000 0.000 0.285 403 I C -2.328 173.393 176.117 -0.660 0.000 1.007 403 I CA -2.123 58.851 61.300 -0.543 0.000 1.142 403 I CB 1.357 39.167 38.000 -0.317 0.000 1.289 403 I HN 0.515 nan 8.210 nan 0.000 0.453 404 P HA 0.236 nan 4.420 nan 0.000 0.278 404 P C -0.625 176.566 177.300 -0.180 0.000 1.238 404 P CA -0.192 62.747 63.100 -0.269 0.000 0.794 404 P CB 0.451 32.055 31.700 -0.161 0.000 0.955 405 F N 0.564 120.498 119.950 -0.027 0.000 2.375 405 F HA 0.429 4.956 4.527 0.000 0.000 0.317 405 F C 1.693 177.492 175.800 -0.002 0.000 1.124 405 F CA -1.346 56.644 58.000 -0.016 0.000 1.050 405 F CB -0.572 38.434 39.000 0.010 0.000 1.314 405 F HN 0.291 nan 8.300 nan 0.000 0.511 406 N N 0.658 119.593 118.700 0.392 0.000 2.184 406 N HA -0.288 4.452 4.740 0.000 0.000 0.190 406 N C -0.013 175.501 175.510 0.007 0.000 1.011 406 N CA 2.308 55.465 53.050 0.178 0.000 0.867 406 N CB -0.806 37.826 38.487 0.241 0.000 0.993 406 N HN 0.887 nan 8.380 nan 0.000 0.433 407 H N -0.977 118.285 119.070 0.319 0.000 2.901 407 H HA 0.336 4.892 4.556 0.000 0.000 0.227 407 H C -1.078 174.404 175.328 0.256 0.000 1.390 407 H CA -0.646 55.532 56.048 0.217 0.000 1.120 407 H CB 0.217 30.077 29.762 0.163 0.000 2.131 407 H HN 0.289 nan 8.280 nan 0.000 0.549 408 E N 0.941 121.199 120.200 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 29.726 29.700 -1.207 0.000 1.033 408 E HN 0.527 nan 8.360 nan 0.000 0.409 409 H N 6.193 125.258 119.070 -0.007 0.000 2.724 409 H HA 0.189 4.745 4.556 0.000 0.000 0.278 409 H C -0.757 174.588 175.328 0.028 0.000 1.159 409 H CA -0.967 55.099 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 0.330 nan 8.280 nan 0.000 0.488 410 I N 5.058 125.560 120.570 -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 -0.253 61.001 61.300 -0.076 0.000 1.265 410 I CB 1.260 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 1.960 70.646 68.868 -0.304 0.000 1.013 411 T HN 0.650 nan 8.240 nan 0.000 0.465 412 A N 2.956 125.625 122.820 -0.252 0.000 2.360 412 A HA 0.611 4.931 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 -0.747 51.048 52.037 -0.402 0.000 0.805 412 A CB 0.075 18.693 19.000 -0.636 0.000 1.144 412 A HN 0.638 nan 8.150 nan 0.000 0.486 413 N N 1.584 120.253 118.700 -0.053 0.000 2.434 413 N HA 0.404 5.144 4.740 0.000 0.000 0.272 413 N C -1.177 174.269 175.510 -0.107 0.000 1.040 413 N CA -0.425 52.627 53.050 0.004 0.000 0.956 413 N CB 0.402 38.824 38.487 -0.109 0.000 1.108 413 N HN 0.419 nan 8.380 nan 0.000 0.481 414 F N 3.105 122.678 119.950 -0.627 0.000 2.445 414 F HA 0.413 4.940 4.527 0.000 0.000 0.359 414 F C 0.693 176.099 175.800 -0.658 0.000 1.101 414 F CA 0.373 57.629 58.000 -1.240 0.000 1.177 414 F CB 0.515 38.456 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 4.793 4.350 0.000 0.000 0.304 415 T C -1.528 172.833 174.700 -0.565 0.000 1.312 415 T CA -0.525 61.202 62.100 -0.623 0.000 1.023 415 T CB 1.336 69.938 68.868 -0.443 0.000 1.612 415 T HN 0.642 nan 8.240 nan 0.000 0.487 416 Q N -0.258 119.414 119.800 -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 0.228 0.000 1.097 416 Q CA -0.959 54.810 55.803 -0.056 0.000 0.802 416 Q CB 2.402 31.030 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