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 2qmw_1_B DATA FIRST_RESID 2 DATA SEQUENCE QLYYLGPKGT FSYLACRQYF SXXXATFQPK SNLFEVIKAV AXXDTSIGVV DATA SEQUENCE PIENSIXXXI NIVADALAQQ DVFAHGEIRL DINFALYGNG TDSISDIKKV DATA SEQUENCE YSIAPAISQT TNYIHQHQFD YDYVDSTIQS LTKIENGVAA IAPLGSGEAY DATA SEQUENCE GFTPIDTHIE DYPHNVTRFL VIKNQQQFXX NATSLXFLIT PXHDKPGLLA DATA SEQUENCE SVLNTFALFN INLSWIESRP XXXXXGXYRF FVQADSAITT DIKKVIAILE DATA SEQUENCE TLDFKVEXIG AFN 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.790 176.000 -0.350 0.000 1.003 2 Q CA 0.000 55.632 55.803 -0.285 0.000 1.022 2 Q CB 0.000 28.469 28.738 -0.449 0.000 1.108 3 L N 4.080 125.136 121.223 -0.278 0.000 2.288 3 L HA 0.404 4.745 4.340 0.002 0.000 0.283 3 L C -1.137 175.663 176.870 -0.116 0.000 1.072 3 L CA -0.593 54.132 54.840 -0.192 0.000 0.862 3 L CB 0.059 41.974 42.059 -0.239 0.000 1.245 3 L HN 0.532 nan 8.230 nan 0.000 0.432 4 Y N 5.025 125.367 120.300 0.071 0.000 2.335 4 Y HA 0.343 4.894 4.550 0.001 0.000 0.331 4 Y C 0.066 176.042 175.900 0.126 0.000 1.094 4 Y CA 0.011 58.145 58.100 0.056 0.000 1.253 4 Y CB 0.513 38.974 38.460 0.002 0.000 1.203 4 Y HN 0.513 nan 8.280 nan 0.000 0.508 5 Y N -0.205 120.197 120.300 0.170 0.000 2.689 5 Y HA 0.515 5.066 4.550 0.002 0.000 0.333 5 Y C -1.830 174.164 175.900 0.156 0.000 1.208 5 Y CA -1.862 56.312 58.100 0.123 0.000 1.055 5 Y CB 0.746 39.247 38.460 0.069 0.000 1.304 5 Y HN 0.438 nan 8.280 nan 0.000 0.455 6 L N 2.878 124.245 121.223 0.239 0.000 2.369 6 L HA 0.576 4.917 4.340 0.002 0.000 0.279 6 L C 0.431 177.441 176.870 0.234 0.000 1.108 6 L CA 0.256 55.194 54.840 0.162 0.000 0.852 6 L CB 0.031 42.222 42.059 0.219 0.000 1.169 6 L HN 1.014 nan 8.230 nan 0.000 0.452 7 G N 5.097 113.921 108.800 0.041 0.000 2.601 7 G HA2 0.707 4.668 3.960 0.002 0.000 0.317 7 G HA3 0.707 4.668 3.960 0.002 0.000 0.317 7 G C -2.757 172.202 174.900 0.098 0.000 1.246 7 G CA -0.907 44.262 45.100 0.115 0.000 1.012 7 G HN 0.429 nan 8.290 nan 0.000 0.494 8 P HA 0.325 nan 4.420 nan 0.000 0.321 8 P C -0.516 176.856 177.300 0.120 0.000 1.304 8 P CA -0.920 62.247 63.100 0.111 0.000 0.759 8 P CB 0.782 32.551 31.700 0.115 0.000 1.385 9 K N -0.497 119.896 120.400 -0.011 0.000 2.511 9 K HA 0.231 4.552 4.320 0.002 0.000 0.280 9 K C 0.891 177.380 176.600 -0.186 0.000 1.008 9 K CA 1.290 57.311 56.287 -0.443 0.000 1.050 9 K CB -0.927 31.210 32.500 -0.604 0.000 0.889 9 K HN 0.801 nan 8.250 nan 0.000 0.484 10 G N 2.247 110.920 108.800 -0.210 0.000 2.179 10 G HA2 -0.261 3.700 3.960 0.002 0.000 0.220 10 G HA3 -0.261 3.700 3.960 0.002 0.000 0.220 10 G C 0.140 175.072 174.900 0.054 0.000 0.990 10 G CA 0.201 45.337 45.100 0.060 0.000 0.646 10 G HN 0.820 nan 8.290 nan 0.000 0.517 11 T N -1.263 113.360 114.554 0.115 0.000 2.813 11 T HA 0.551 4.902 4.350 0.002 0.000 0.297 11 T C 1.362 176.103 174.700 0.068 0.000 1.036 11 T CA 0.193 62.328 62.100 0.058 0.000 1.044 11 T CB 0.717 69.703 68.868 0.197 0.000 0.993 11 T HN 0.161 nan 8.240 nan 0.000 0.535 12 F N 0.786 120.836 119.950 0.167 0.000 2.063 12 F HA -0.158 4.370 4.527 0.002 0.000 0.298 12 F C 3.142 178.921 175.800 -0.036 0.000 1.109 12 F CA 1.824 59.893 58.000 0.115 0.000 1.212 12 F CB -1.477 37.674 39.000 0.252 0.000 0.973 12 F HN 0.602 nan 8.300 nan 0.000 0.480 13 S N -1.095 114.795 115.700 0.316 0.000 2.369 13 S HA -0.318 4.153 4.470 0.002 0.000 0.225 13 S C 1.925 176.505 174.600 -0.034 0.000 1.043 13 S CA 1.765 60.049 58.200 0.140 0.000 1.074 13 S CB -0.822 62.633 63.200 0.425 0.000 0.962 13 S HN 0.513 nan 8.310 nan 0.000 0.433 14 Y N 1.855 122.163 120.300 0.013 0.000 2.165 14 Y HA -0.130 4.421 4.550 0.002 0.000 0.286 14 Y C 1.928 177.768 175.900 -0.099 0.000 1.155 14 Y CA 1.432 59.437 58.100 -0.159 0.000 1.164 14 Y CB -0.498 37.977 38.460 0.025 0.000 0.978 14 Y HN 0.184 nan 8.280 nan 0.000 0.513 15 L N -0.194 120.966 121.223 -0.104 0.000 2.012 15 L HA -0.277 4.065 4.340 0.002 0.000 0.210 15 L C 2.813 179.544 176.870 -0.231 0.000 1.073 15 L CA 1.476 56.221 54.840 -0.158 0.000 0.748 15 L CB -0.997 41.071 42.059 0.015 0.000 0.891 15 L HN 0.368 nan 8.230 nan 0.000 0.431 16 A N -1.200 121.427 122.820 -0.323 0.000 1.930 16 A HA -0.210 4.111 4.320 0.002 0.000 0.217 16 A C 2.427 179.818 177.584 -0.323 0.000 1.175 16 A CA 1.593 53.395 52.037 -0.393 0.000 0.627 16 A CB -1.147 17.287 19.000 -0.943 0.000 0.815 16 A HN 0.537 nan 8.150 nan 0.000 0.443 17 C N -0.881 118.191 119.300 -0.379 0.000 2.359 17 C HA -0.165 4.296 4.460 0.002 0.000 0.277 17 C C 2.871 177.900 174.990 0.066 0.000 1.192 17 C CA 1.780 60.642 59.018 -0.260 0.000 1.759 17 C CB -1.113 26.370 27.740 -0.427 0.000 2.038 17 C HN 0.805 nan 8.230 nan 0.000 0.448 18 R N 1.110 121.538 120.500 -0.119 0.000 2.061 18 R HA -0.134 4.207 4.340 0.002 0.000 0.230 18 R C 2.225 178.519 176.300 -0.010 0.000 1.140 18 R CA 2.174 58.217 56.100 -0.096 0.000 0.940 18 R CB -1.121 28.897 30.300 -0.470 0.000 0.839 18 R HN 0.666 nan 8.270 nan 0.000 0.429 19 Q N -1.465 118.310 119.800 -0.042 0.000 2.224 19 Q HA -0.163 4.178 4.340 0.002 0.000 0.203 19 Q C 1.217 177.234 176.000 0.027 0.000 0.970 19 Q CA 1.337 57.132 55.803 -0.014 0.000 0.865 19 Q CB 0.001 28.725 28.738 -0.023 0.000 0.922 19 Q HN 0.483 nan 8.270 nan 0.000 0.445 20 Y N -0.526 119.763 120.300 -0.020 0.000 2.226 20 Y HA -0.127 4.424 4.550 0.002 0.000 0.275 20 Y C 1.334 177.315 175.900 0.135 0.000 1.087 20 Y CA 1.231 59.340 58.100 0.016 0.000 1.086 20 Y CB -0.019 38.402 38.460 -0.066 0.000 1.026 20 Y HN 0.272 nan 8.280 nan 0.000 0.484 21 F N 0.589 120.608 119.950 0.115 0.000 2.916 21 F HA 0.480 5.007 4.527 0.001 0.000 0.294 21 F C 0.430 176.241 175.800 0.019 0.000 1.189 21 F CA -1.725 56.304 58.000 0.049 0.000 1.369 21 F CB -1.762 37.254 39.000 0.027 0.000 0.961 21 F HN -0.180 nan 8.300 nan 0.000 0.508 27 T N 1.896 116.495 114.554 0.075 0.000 2.863 27 T HA 0.402 4.753 4.350 0.002 0.000 0.299 27 T C -0.082 174.721 174.700 0.173 0.000 0.973 27 T CA 0.179 62.354 62.100 0.126 0.000 0.994 27 T CB -0.812 68.073 68.868 0.029 0.000 0.961 27 T HN 0.277 nan 8.240 nan 0.000 0.552 28 F N 3.204 123.190 119.950 0.060 0.000 2.602 28 F HA 0.078 4.607 4.527 0.002 0.000 0.385 28 F C 1.364 177.282 175.800 0.195 0.000 1.063 28 F CA -0.069 58.055 58.000 0.206 0.000 1.233 28 F CB 0.330 39.495 39.000 0.274 0.000 1.067 28 F HN 0.363 nan 8.300 nan 0.000 0.564 29 Q N 5.860 125.813 119.800 0.256 0.000 2.798 29 Q HA 0.246 4.587 4.340 0.002 0.000 0.250 29 Q C -2.518 173.440 176.000 -0.070 0.000 1.006 29 Q CA -1.980 53.877 55.803 0.089 0.000 0.759 29 Q CB 1.311 29.993 28.738 -0.092 0.000 1.201 29 Q HN 0.307 nan 8.270 nan 0.000 0.486 30 P HA -0.032 nan 4.420 nan 0.000 0.265 30 P C -0.188 176.935 177.300 -0.296 0.000 1.187 30 P CA 0.330 63.021 63.100 -0.682 0.000 0.766 30 P CB 0.876 32.454 31.700 -0.203 0.000 0.820 31 K N 1.075 121.297 120.400 -0.296 0.000 2.395 31 K HA 0.250 4.571 4.320 0.002 0.000 0.247 31 K C 1.367 177.931 176.600 -0.059 0.000 0.973 31 K CA -0.617 55.607 56.287 -0.105 0.000 0.828 31 K CB 1.742 34.200 32.500 -0.069 0.000 1.272 31 K HN 0.407 nan 8.250 nan 0.000 0.439 32 S N 0.264 115.955 115.700 -0.016 0.000 2.428 32 S HA -0.047 4.424 4.470 0.002 0.000 0.230 32 S C 0.625 175.246 174.600 0.035 0.000 1.014 32 S CA 0.984 59.191 58.200 0.012 0.000 0.957 32 S CB -0.030 63.181 63.200 0.019 0.000 0.784 32 S HN 0.674 nan 8.310 nan 0.000 0.499 33 N N -1.874 116.852 118.700 0.044 0.000 3.378 33 N HA 0.439 5.180 4.740 0.002 0.000 0.294 33 N C -0.041 175.514 175.510 0.075 0.000 1.544 33 N CA -0.505 52.586 53.050 0.068 0.000 0.872 33 N CB 0.105 38.638 38.487 0.076 0.000 1.670 33 N HN -0.009 nan 8.380 nan 0.000 0.551 34 L N 0.294 121.576 121.223 0.098 0.000 2.179 34 L HA 0.099 4.440 4.340 0.002 0.000 0.208 34 L C 1.806 178.741 176.870 0.107 0.000 1.096 34 L CA 0.722 55.617 54.840 0.092 0.000 0.779 34 L CB -0.263 41.849 42.059 0.089 0.000 0.922 34 L HN 0.540 nan 8.230 nan 0.000 0.443 35 F N 1.713 121.655 119.950 -0.013 0.000 2.120 35 F HA -0.287 4.241 4.527 0.002 0.000 0.300 35 F C 2.469 178.243 175.800 -0.043 0.000 1.095 35 F CA 2.062 60.049 58.000 -0.023 0.000 1.249 35 F CB -0.090 38.899 39.000 -0.019 0.000 0.995 35 F HN 0.034 nan 8.300 nan 0.000 0.480 36 E N -0.048 120.116 120.200 -0.059 0.000 2.106 36 E HA -0.146 4.205 4.350 0.002 0.000 0.192 36 E C 2.327 178.794 176.600 -0.222 0.000 0.984 36 E CA 1.318 57.614 56.400 -0.174 0.000 0.806 36 E CB -0.585 29.087 29.700 -0.047 0.000 0.750 36 E HN 0.343 nan 8.360 nan 0.000 0.458 37 V N -0.360 119.476 119.914 -0.130 0.000 2.548 37 V HA -0.123 3.999 4.120 0.002 0.000 0.249 37 V C 1.930 177.929 176.094 -0.158 0.000 1.055 37 V CA 1.428 63.648 62.300 -0.133 0.000 1.065 37 V CB -0.294 31.529 31.823 0.001 0.000 0.681 37 V HN 0.285 nan 8.190 nan 0.000 0.462 38 I N 0.096 120.584 120.570 -0.136 0.000 2.315 38 I HA -0.144 4.027 4.170 0.002 0.000 0.248 38 I C 2.622 178.610 176.117 -0.215 0.000 1.117 38 I CA 1.830 63.053 61.300 -0.128 0.000 1.404 38 I CB -0.506 37.451 38.000 -0.072 0.000 1.071 38 I HN 0.255 nan 8.210 nan 0.000 0.419 39 K N 1.096 121.286 120.400 -0.350 0.000 1.973 39 K HA -0.190 4.131 4.320 0.002 0.000 0.212 39 K C 2.329 178.744 176.600 -0.308 0.000 1.047 39 K CA 1.626 57.691 56.287 -0.370 0.000 0.937 39 K CB -0.334 31.862 32.500 -0.505 0.000 0.721 39 K HN 0.280 nan 8.250 nan 0.000 0.440 40 A N 0.778 123.339 122.820 -0.432 0.000 1.881 40 A HA -0.246 4.076 4.320 0.002 0.000 0.219 40 A C 2.296 179.658 177.584 -0.372 0.000 1.215 40 A CA 2.437 54.102 52.037 -0.620 0.000 0.648 40 A CB -1.205 16.916 19.000 -1.464 0.000 0.832 40 A HN 0.188 nan 8.150 nan 0.000 0.455 41 V N -0.189 119.578 119.914 -0.244 0.000 2.231 41 V HA -0.144 3.977 4.120 0.002 0.000 0.248 41 V C 2.052 178.152 176.094 0.011 0.000 1.054 41 V CA 1.489 63.800 62.300 0.018 0.000 1.015 41 V CB -1.633 30.230 31.823 0.066 0.000 0.638 41 V HN 0.771 nan 8.190 nan 0.000 0.444 46 T N 2.239 116.827 114.554 0.057 0.000 4.282 46 T HA 0.248 4.599 4.350 0.002 0.000 0.231 46 T C 0.721 175.449 174.700 0.048 0.000 1.004 46 T CA 0.221 62.347 62.100 0.043 0.000 1.146 46 T CB -0.622 68.254 68.868 0.014 0.000 1.285 46 T HN 0.360 nan 8.240 nan 0.000 0.971 47 S N 1.517 117.270 115.700 0.089 0.000 2.801 47 S HA 0.807 5.278 4.470 0.002 0.000 0.312 47 S C -0.341 174.313 174.600 0.090 0.000 1.112 47 S CA -1.092 57.164 58.200 0.094 0.000 0.943 47 S CB 1.225 64.534 63.200 0.181 0.000 1.269 47 S HN 0.371 nan 8.310 nan 0.000 0.558 48 I N 0.020 120.634 120.570 0.073 0.000 2.648 48 I HA 0.687 4.858 4.170 0.002 0.000 0.304 48 I C 0.196 176.382 176.117 0.115 0.000 1.009 48 I CA -0.360 60.982 61.300 0.069 0.000 1.114 48 I CB 2.095 40.116 38.000 0.035 0.000 1.293 48 I HN 0.942 nan 8.210 nan 0.000 0.449 49 G N 4.165 113.019 108.800 0.090 0.000 2.638 49 G HA2 0.637 4.599 3.960 0.002 0.000 0.302 49 G HA3 0.637 4.599 3.960 0.002 0.000 0.302 49 G C -1.781 173.132 174.900 0.022 0.000 1.365 49 G CA -0.342 44.820 45.100 0.104 0.000 0.987 49 G HN 0.347 nan 8.290 nan 0.000 0.495 50 V N 1.128 121.064 119.914 0.037 0.000 2.555 50 V HA 0.814 4.935 4.120 0.002 0.000 0.302 50 V C -0.484 175.697 176.094 0.144 0.000 1.038 50 V CA -0.691 61.609 62.300 0.001 0.000 0.887 50 V CB 1.659 33.391 31.823 -0.153 0.000 0.991 50 V HN 0.659 nan 8.190 nan 0.000 0.434 51 V N 6.217 126.245 119.914 0.189 0.000 2.903 51 V HA 0.434 4.555 4.120 0.002 0.000 0.289 51 V C -2.632 173.489 176.094 0.044 0.000 1.355 51 V CA -1.221 61.180 62.300 0.168 0.000 0.953 51 V CB 3.519 35.387 31.823 0.075 0.000 1.102 51 V HN 0.784 nan 8.190 nan 0.000 0.435 52 P HA 0.449 nan 4.420 nan 0.000 0.278 52 P C -0.046 177.015 177.300 -0.398 0.000 1.238 52 P CA -0.038 62.658 63.100 -0.673 0.000 0.794 52 P CB 1.409 32.609 31.700 -0.833 0.000 0.955 53 I N -0.838 119.455 120.570 -0.461 0.000 3.812 53 I HA 0.329 4.501 4.170 0.002 0.000 0.292 53 I C 0.581 176.501 176.117 -0.328 0.000 1.206 53 I CA 0.687 61.767 61.300 -0.368 0.000 1.370 53 I CB -0.432 37.256 38.000 -0.519 0.000 1.328 53 I HN 0.157 nan 8.210 nan 0.000 0.453 54 E N 3.356 123.314 120.200 -0.404 0.000 2.129 54 E HA 0.256 4.608 4.350 0.002 0.000 0.268 54 E C -0.703 175.768 176.600 -0.215 0.000 0.900 54 E CA -0.419 55.826 56.400 -0.259 0.000 0.755 54 E CB 0.804 30.323 29.700 -0.301 0.000 1.117 54 E HN 0.315 nan 8.360 nan 0.000 0.410 55 N N 2.709 121.335 118.700 -0.123 0.000 2.663 55 N HA -0.178 4.563 4.740 0.002 0.000 0.263 55 N C -1.307 174.112 175.510 -0.153 0.000 1.109 55 N CA 0.313 53.304 53.050 -0.098 0.000 0.701 55 N CB -0.286 38.161 38.487 -0.068 0.000 0.879 55 N HN 0.410 nan 8.380 nan 0.000 0.550 56 S N 1.698 117.312 115.700 -0.142 0.000 2.638 56 S HA 0.792 5.263 4.470 0.002 0.000 0.298 56 S C 0.356 174.937 174.600 -0.032 0.000 1.111 56 S CA -0.707 57.409 58.200 -0.141 0.000 1.027 56 S CB 1.624 64.728 63.200 -0.160 0.000 1.064 56 S HN 0.347 nan 8.310 nan 0.000 0.525 62 N N 2.207 120.886 118.700 -0.035 0.000 2.023 62 N HA -0.261 4.481 4.740 0.002 0.000 0.200 62 N C 1.854 177.357 175.510 -0.012 0.000 1.048 62 N CA 3.356 56.387 53.050 -0.032 0.000 0.872 62 N CB -0.378 38.100 38.487 -0.015 0.000 1.070 62 N HN 0.432 nan 8.380 nan 0.000 0.441 63 I N -0.533 120.046 120.570 0.015 0.000 2.188 63 I HA -0.401 3.770 4.170 0.002 0.000 0.246 63 I C 1.904 178.055 176.117 0.058 0.000 1.033 63 I CA 1.500 62.835 61.300 0.058 0.000 1.307 63 I CB -0.142 37.907 38.000 0.081 0.000 1.005 63 I HN 0.201 nan 8.210 nan 0.000 0.421 64 V N 0.167 120.095 119.914 0.022 0.000 2.256 64 V HA -0.212 3.909 4.120 0.002 0.000 0.240 64 V C 2.526 178.636 176.094 0.026 0.000 1.036 64 V CA 1.763 64.073 62.300 0.017 0.000 1.008 64 V CB -0.913 30.901 31.823 -0.015 0.000 0.648 64 V HN 0.573 nan 8.190 nan 0.000 0.453 65 A N 0.084 122.879 122.820 -0.042 0.000 1.927 65 A HA -0.357 3.964 4.320 0.002 0.000 0.220 65 A C 1.861 179.526 177.584 0.135 0.000 1.185 65 A CA 2.693 54.658 52.037 -0.120 0.000 0.639 65 A CB -0.876 17.759 19.000 -0.608 0.000 0.820 65 A HN 0.632 nan 8.150 nan 0.000 0.451 66 D N -0.497 119.952 120.400 0.081 0.000 2.097 66 D HA 0.054 4.696 4.640 0.002 0.000 0.197 66 D C 2.250 178.619 176.300 0.115 0.000 0.984 66 D CA 1.558 55.634 54.000 0.126 0.000 0.826 66 D CB -0.231 40.617 40.800 0.080 0.000 0.973 66 D HN 0.453 nan 8.370 nan 0.000 0.460 67 A N 0.134 123.004 122.820 0.083 0.000 1.969 67 A HA -0.097 4.224 4.320 0.002 0.000 0.218 67 A C 1.930 179.515 177.584 0.002 0.000 1.169 67 A CA 0.724 52.784 52.037 0.039 0.000 0.635 67 A CB -0.532 18.481 19.000 0.022 0.000 0.810 67 A HN 0.155 nan 8.150 nan 0.000 0.445 68 L N -0.326 120.934 121.223 0.061 0.000 2.046 68 L HA -0.119 4.222 4.340 0.002 0.000 0.208 68 L C 2.832 179.724 176.870 0.036 0.000 1.077 68 L CA 1.927 56.801 54.840 0.057 0.000 0.747 68 L CB -1.028 41.167 42.059 0.227 0.000 0.896 68 L HN 0.399 nan 8.230 nan 0.000 0.432 69 A N -1.606 121.294 122.820 0.135 0.000 1.969 69 A HA -0.161 4.160 4.320 0.002 0.000 0.218 69 A C 1.938 179.532 177.584 0.016 0.000 1.169 69 A CA 0.944 53.026 52.037 0.074 0.000 0.635 69 A CB -0.323 18.776 19.000 0.165 0.000 0.810 69 A HN 0.497 nan 8.150 nan 0.000 0.445 70 Q N -0.312 119.493 119.800 0.008 0.000 2.488 70 Q HA -0.078 4.264 4.340 0.002 0.000 0.211 70 Q C -0.003 175.963 176.000 -0.056 0.000 0.967 70 Q CA 0.843 56.641 55.803 -0.009 0.000 0.926 70 Q CB -0.281 28.461 28.738 0.006 0.000 0.992 70 Q HN 0.788 nan 8.270 nan 0.000 0.506 71 Q N -0.477 119.231 119.800 -0.153 0.000 2.481 71 Q HA -0.208 4.133 4.340 0.002 0.000 0.258 71 Q C -0.276 175.500 176.000 -0.375 0.000 0.961 71 Q CA 1.111 56.710 55.803 -0.340 0.000 1.121 71 Q CB -1.796 26.908 28.738 -0.056 0.000 1.503 71 Q HN 0.403 nan 8.270 nan 0.000 0.544 72 D N -0.043 120.211 120.400 -0.244 0.000 2.317 72 D HA 0.144 4.785 4.640 0.002 0.000 0.211 72 D C 0.577 176.800 176.300 -0.127 0.000 0.966 72 D CA 0.566 54.495 54.000 -0.119 0.000 0.876 72 D CB 0.616 41.380 40.800 -0.061 0.000 0.927 72 D HN 0.098 nan 8.370 nan 0.000 0.519 73 V N -0.016 119.686 119.914 -0.352 0.000 3.077 73 V HA 0.354 4.476 4.120 0.002 0.000 0.299 73 V C -1.558 174.283 176.094 -0.422 0.000 1.276 73 V CA -0.873 61.327 62.300 -0.166 0.000 0.993 73 V CB 2.402 34.199 31.823 -0.043 0.000 1.076 73 V HN -0.162 nan 8.190 nan 0.000 0.434 74 F N 1.921 121.958 119.950 0.145 0.000 2.588 74 F HA 0.822 5.352 4.527 0.004 0.000 0.310 74 F C 0.283 176.177 175.800 0.158 0.000 1.082 74 F CA -0.946 57.161 58.000 0.177 0.000 0.929 74 F CB 2.045 41.133 39.000 0.148 0.000 1.254 74 F HN 0.555 nan 8.300 nan 0.000 0.455 75 A N 1.293 124.314 122.820 0.334 0.000 2.269 75 A HA 0.425 4.746 4.320 0.002 0.000 0.302 75 A C -0.094 177.604 177.584 0.191 0.000 1.266 75 A CA -0.381 51.789 52.037 0.222 0.000 0.894 75 A CB -0.116 19.002 19.000 0.196 0.000 1.147 75 A HN 0.974 nan 8.150 nan 0.000 0.537 76 H N 2.052 121.271 119.070 0.249 0.000 2.755 76 H HA 0.306 4.862 4.556 0.002 0.000 0.273 76 H C 0.811 176.188 175.328 0.082 0.000 1.055 76 H CA 0.814 57.024 56.048 0.270 0.000 1.191 76 H CB 1.162 31.019 29.762 0.158 0.000 1.536 76 H HN 0.796 nan 8.280 nan 0.000 0.529 77 G N 0.314 108.994 108.800 -0.199 0.000 2.601 77 G HA2 0.346 4.307 3.960 0.002 0.000 0.291 77 G HA3 0.346 4.307 3.960 0.002 0.000 0.291 77 G C -1.730 172.670 174.900 -0.834 0.000 1.456 77 G CA -0.635 44.167 45.100 -0.496 0.000 0.804 77 G HN 0.099 nan 8.290 nan 0.000 0.499 78 E N -0.574 119.178 120.200 -0.748 0.000 2.317 78 E HA 0.695 5.046 4.350 0.002 0.000 0.270 78 E C -0.854 175.452 176.600 -0.491 0.000 0.885 78 E CA -0.963 55.066 56.400 -0.617 0.000 0.760 78 E CB 2.191 31.549 29.700 -0.571 0.000 1.227 78 E HN 0.644 nan 8.360 nan 0.000 0.434 79 I N 0.223 120.483 120.570 -0.518 0.000 2.571 79 I HA 0.543 4.714 4.170 0.002 0.000 0.289 79 I C -1.063 174.813 176.117 -0.401 0.000 1.115 79 I CA -1.027 59.715 61.300 -0.931 0.000 1.045 79 I CB 1.946 39.193 38.000 -1.255 0.000 1.238 79 I HN 0.366 nan 8.210 nan 0.000 0.424 80 R N 5.684 126.071 120.500 -0.189 0.000 2.310 80 R HA 0.606 4.947 4.340 0.002 0.000 0.324 80 R C -0.994 175.452 176.300 0.243 0.000 0.955 80 R CA -0.769 55.393 56.100 0.103 0.000 0.830 80 R CB 2.438 32.816 30.300 0.130 0.000 1.154 80 R HN 0.603 nan 8.270 nan 0.000 0.458 81 L N 2.838 124.194 121.223 0.223 0.000 2.276 81 L HA 0.199 4.540 4.340 0.002 0.000 0.286 81 L C -0.375 176.553 176.870 0.097 0.000 1.061 81 L CA -0.583 54.365 54.840 0.180 0.000 0.807 81 L CB 1.306 43.478 42.059 0.188 0.000 1.177 81 L HN 0.552 nan 8.230 nan 0.000 0.429 82 D N 4.838 125.285 120.400 0.078 0.000 2.357 82 D HA 0.169 4.810 4.640 0.002 0.000 0.265 82 D C 0.313 176.589 176.300 -0.040 0.000 1.334 82 D CA 0.104 54.107 54.000 0.005 0.000 0.984 82 D CB 0.213 41.020 40.800 0.012 0.000 1.077 82 D HN 0.231 nan 8.370 nan 0.000 0.514 83 I N 3.056 123.558 120.570 -0.113 0.000 2.752 83 I HA 0.061 4.232 4.170 0.002 0.000 0.287 83 I C 0.637 176.654 176.117 -0.166 0.000 1.188 83 I CA 0.426 61.596 61.300 -0.217 0.000 1.427 83 I CB 0.344 38.173 38.000 -0.285 0.000 1.365 83 I HN 0.426 nan 8.210 nan 0.000 0.585 84 N N 4.174 122.725 118.700 -0.248 0.000 3.186 84 N HA 0.339 5.080 4.740 0.002 0.000 0.230 84 N C -1.785 173.521 175.510 -0.341 0.000 1.062 84 N CA -0.551 52.365 53.050 -0.223 0.000 1.084 84 N CB 0.860 39.217 38.487 -0.217 0.000 1.662 84 N HN 0.258 nan 8.380 nan 0.000 0.627 85 F N 1.772 121.690 119.950 -0.054 0.000 2.532 85 F HA 0.835 5.363 4.527 0.002 0.000 0.321 85 F C 0.566 176.251 175.800 -0.192 0.000 1.089 85 F CA -0.316 57.651 58.000 -0.056 0.000 0.926 85 F CB 2.119 41.093 39.000 -0.043 0.000 1.168 85 F HN 0.516 nan 8.300 nan 0.000 0.459 86 A N 2.148 124.969 122.820 0.002 0.000 2.346 86 A HA 0.868 5.189 4.320 0.002 0.000 0.313 86 A C -1.961 175.453 177.584 -0.283 0.000 1.140 86 A CA -0.720 51.155 52.037 -0.269 0.000 0.826 86 A CB 1.478 20.165 19.000 -0.523 0.000 1.332 86 A HN 0.680 nan 8.150 nan 0.000 0.457 87 L N 0.567 121.560 121.223 -0.383 0.000 2.319 87 L HA 0.628 4.969 4.340 0.002 0.000 0.281 87 L C -1.831 174.854 176.870 -0.309 0.000 1.005 87 L CA -0.138 54.565 54.840 -0.227 0.000 0.828 87 L CB 0.836 42.852 42.059 -0.072 0.000 1.227 87 L HN 0.578 nan 8.230 nan 0.000 0.415 88 Y N 3.556 123.826 120.300 -0.050 0.000 2.352 88 Y HA 0.745 5.296 4.550 0.002 0.000 0.339 88 Y C 0.790 176.665 175.900 -0.042 0.000 0.992 88 Y CA -0.196 57.880 58.100 -0.039 0.000 1.100 88 Y CB 1.992 40.379 38.460 -0.121 0.000 1.192 88 Y HN 0.689 nan 8.280 nan 0.000 0.458 89 G N 0.949 109.864 108.800 0.191 0.000 2.887 89 G HA2 0.158 4.119 3.960 0.002 0.000 0.277 89 G HA3 0.158 4.119 3.960 0.002 0.000 0.277 89 G C 0.118 175.169 174.900 0.251 0.000 1.346 89 G CA -0.937 44.251 45.100 0.147 0.000 1.058 89 G HN 0.647 nan 8.290 nan 0.000 0.535 90 N N -0.931 117.881 118.700 0.188 0.000 2.383 90 N HA 0.294 5.035 4.740 0.002 0.000 0.192 90 N C 0.717 176.303 175.510 0.128 0.000 1.141 90 N CA 0.495 53.661 53.050 0.194 0.000 0.851 90 N CB 0.382 38.947 38.487 0.129 0.000 0.976 90 N HN 1.521 nan 8.380 nan 0.000 0.465 91 G N -0.241 108.633 108.800 0.124 0.000 2.826 91 G HA2 -0.066 3.896 3.960 0.002 0.000 0.623 91 G HA3 -0.066 3.896 3.960 0.002 0.000 0.623 91 G C 0.031 174.969 174.900 0.063 0.000 1.127 91 G CA -0.100 45.049 45.100 0.082 0.000 1.165 91 G HN 0.571 nan 8.290 nan 0.000 0.504 92 T N -0.121 114.471 114.554 0.064 0.000 3.935 92 T HA -0.254 4.097 4.350 0.002 0.000 0.346 92 T C 0.618 175.349 174.700 0.051 0.000 0.758 92 T CA 1.950 64.082 62.100 0.053 0.000 1.874 92 T CB -1.288 67.606 68.868 0.042 0.000 1.875 92 T HN 1.003 nan 8.240 nan 0.000 0.802 93 D N 1.610 122.044 120.400 0.058 0.000 2.450 93 D HA 0.380 5.021 4.640 0.002 0.000 0.247 93 D C 0.381 176.716 176.300 0.059 0.000 1.162 93 D CA 0.516 54.549 54.000 0.055 0.000 0.879 93 D CB 1.119 41.952 40.800 0.054 0.000 1.163 93 D HN 0.365 nan 8.370 nan 0.000 0.472 94 S N 2.455 118.191 115.700 0.059 0.000 2.645 94 S HA 0.179 4.650 4.470 0.002 0.000 0.266 94 S C 1.639 176.288 174.600 0.082 0.000 1.258 94 S CA -0.791 57.449 58.200 0.066 0.000 0.990 94 S CB 0.582 63.819 63.200 0.062 0.000 0.967 94 S HN 0.556 nan 8.310 nan 0.000 0.556 95 I N 2.401 123.030 120.570 0.100 0.000 2.264 95 I HA -0.174 3.997 4.170 0.002 0.000 0.248 95 I C 2.194 178.417 176.117 0.176 0.000 1.111 95 I CA 2.057 63.440 61.300 0.139 0.000 1.382 95 I CB -0.396 37.699 38.000 0.158 0.000 1.060 95 I HN 0.822 nan 8.210 nan 0.000 0.418 96 S N -0.486 115.298 115.700 0.141 0.000 2.474 96 S HA -0.149 4.322 4.470 0.002 0.000 0.235 96 S C 1.427 176.102 174.600 0.124 0.000 0.997 96 S CA 1.061 59.342 58.200 0.134 0.000 0.949 96 S CB -0.462 62.791 63.200 0.089 0.000 0.766 96 S HN 0.516 nan 8.310 nan 0.000 0.517 97 D N 1.032 121.495 120.400 0.104 0.000 2.347 97 D HA 0.129 4.770 4.640 0.002 0.000 0.213 97 D C 0.135 176.484 176.300 0.081 0.000 0.985 97 D CA 0.203 54.252 54.000 0.082 0.000 0.879 97 D CB 0.008 40.844 40.800 0.060 0.000 0.919 97 D HN 0.359 nan 8.370 nan 0.000 0.526 98 I N 1.926 122.555 120.570 0.099 0.000 2.578 98 I HA -0.039 4.132 4.170 0.002 0.000 0.286 98 I C 1.543 177.719 176.117 0.099 0.000 1.126 98 I CA 0.408 61.707 61.300 -0.002 0.000 1.380 98 I CB 0.834 38.698 38.000 -0.227 0.000 1.408 98 I HN -0.155 nan 8.210 nan 0.000 0.532 99 K N 5.402 125.818 120.400 0.027 0.000 2.202 99 K HA 0.082 4.403 4.320 0.002 0.000 0.201 99 K C 0.624 177.246 176.600 0.037 0.000 1.051 99 K CA 0.736 57.072 56.287 0.081 0.000 0.977 99 K CB 0.595 33.122 32.500 0.044 0.000 0.792 99 K HN 0.510 nan 8.250 nan 0.000 0.469 100 K N 0.391 120.724 120.400 -0.113 0.000 2.502 100 K HA 0.280 4.602 4.320 0.002 0.000 0.257 100 K C -1.522 174.917 176.600 -0.270 0.000 0.938 100 K CA -0.896 55.297 56.287 -0.157 0.000 0.819 100 K CB 2.219 34.650 32.500 -0.115 0.000 1.333 100 K HN -0.036 nan 8.250 nan 0.000 0.434 101 V N -0.577 119.168 119.914 -0.283 0.000 3.001 101 V HA 0.699 4.821 4.120 0.002 0.000 0.314 101 V C -1.716 174.243 176.094 -0.225 0.000 1.099 101 V CA -0.670 61.497 62.300 -0.223 0.000 0.989 101 V CB 1.626 33.300 31.823 -0.247 0.000 1.040 101 V HN 0.783 nan 8.190 nan 0.000 0.434 102 Y N 0.856 121.099 120.300 -0.096 0.000 2.433 102 Y HA 0.817 5.368 4.550 0.002 0.000 0.337 102 Y C 0.158 176.016 175.900 -0.071 0.000 1.026 102 Y CA -0.072 57.983 58.100 -0.075 0.000 1.037 102 Y CB 2.398 40.814 38.460 -0.074 0.000 1.245 102 Y HN 1.072 nan 8.280 nan 0.000 0.443 103 S N 2.357 118.123 115.700 0.111 0.000 2.595 103 S HA 0.635 5.106 4.470 0.002 0.000 0.270 103 S C -1.172 173.501 174.600 0.122 0.000 1.145 103 S CA -0.676 57.559 58.200 0.060 0.000 0.825 103 S CB 0.736 63.914 63.200 -0.037 0.000 1.107 103 S HN 0.528 nan 8.310 nan 0.000 0.461 104 I N 2.393 123.035 120.570 0.121 0.000 3.004 104 I HA 0.316 4.487 4.170 0.002 0.000 0.287 104 I C 1.795 178.044 176.117 0.220 0.000 1.144 104 I CA -0.010 61.396 61.300 0.177 0.000 1.353 104 I CB 0.436 38.516 38.000 0.133 0.000 1.417 104 I HN 0.811 nan 8.210 nan 0.000 0.602 105 A N 4.436 127.400 122.820 0.240 0.000 1.902 105 A HA -0.035 4.287 4.320 0.002 0.000 0.217 105 A C -0.246 177.414 177.584 0.127 0.000 1.181 105 A CA 1.539 53.713 52.037 0.228 0.000 0.623 105 A CB -1.907 17.056 19.000 -0.060 0.000 0.818 105 A HN 0.724 nan 8.150 nan 0.000 0.443 106 P HA -0.005 nan 4.420 nan 0.000 0.221 106 P C 1.321 178.648 177.300 0.045 0.000 1.150 106 P CA 1.584 64.734 63.100 0.082 0.000 0.800 106 P CB -0.041 31.731 31.700 0.120 0.000 0.787 107 A N -0.763 122.047 122.820 -0.017 0.000 2.072 107 A HA -0.014 4.307 4.320 0.002 0.000 0.216 107 A C 2.006 179.353 177.584 -0.395 0.000 1.156 107 A CA 0.691 52.522 52.037 -0.343 0.000 0.701 107 A CB -1.027 17.734 19.000 -0.398 0.000 0.816 107 A HN 0.012 nan 8.150 nan 0.000 0.458 108 I N 0.279 120.736 120.570 -0.188 0.000 2.353 108 I HA -0.104 4.067 4.170 0.002 0.000 0.248 108 I C 2.171 178.152 176.117 -0.226 0.000 1.119 108 I CA 1.403 62.563 61.300 -0.233 0.000 1.417 108 I CB -1.257 36.643 38.000 -0.166 0.000 1.078 108 I HN 0.210 nan 8.210 nan 0.000 0.421 109 S N 0.317 115.944 115.700 -0.121 0.000 2.414 109 S HA -0.089 4.382 4.470 0.002 0.000 0.227 109 S C 1.833 176.368 174.600 -0.110 0.000 1.022 109 S CA 0.605 58.749 58.200 -0.093 0.000 0.958 109 S CB -0.086 63.105 63.200 -0.015 0.000 0.797 109 S HN 0.439 nan 8.310 nan 0.000 0.493 110 Q N 1.035 120.768 119.800 -0.112 0.000 2.167 110 Q HA -0.059 4.282 4.340 0.002 0.000 0.202 110 Q C 1.795 177.707 176.000 -0.146 0.000 0.970 110 Q CA 1.581 57.344 55.803 -0.066 0.000 0.855 110 Q CB -0.481 28.279 28.738 0.037 0.000 0.911 110 Q HN 0.743 nan 8.270 nan 0.000 0.438 111 T N -4.365 110.053 114.554 -0.226 0.000 3.182 111 T HA 0.135 4.487 4.350 0.002 0.000 0.277 111 T C 1.309 175.909 174.700 -0.167 0.000 1.013 111 T CA 0.305 62.297 62.100 -0.179 0.000 0.900 111 T CB 0.358 69.093 68.868 -0.222 0.000 1.098 111 T HN -0.054 nan 8.240 nan 0.000 0.543 112 T N 2.177 116.578 114.554 -0.255 0.000 2.803 112 T HA -0.135 4.216 4.350 0.002 0.000 0.269 112 T C 1.676 176.108 174.700 -0.446 0.000 1.052 112 T CA 2.132 64.005 62.100 -0.379 0.000 1.136 112 T CB -0.620 68.016 68.868 -0.386 0.000 0.864 112 T HN 0.702 nan 8.240 nan 0.000 0.467 113 N N -1.029 117.504 118.700 -0.279 0.000 2.216 113 N HA -0.047 4.695 4.740 0.002 0.000 0.183 113 N C 1.608 177.112 175.510 -0.010 0.000 1.017 113 N CA 1.013 53.960 53.050 -0.170 0.000 0.861 113 N CB -0.242 38.173 38.487 -0.120 0.000 0.986 113 N HN 0.376 nan 8.380 nan 0.000 0.428 114 Y N 2.123 122.383 120.300 -0.067 0.000 2.128 114 Y HA -0.165 4.387 4.550 0.002 0.000 0.284 114 Y C 2.016 177.967 175.900 0.084 0.000 1.154 114 Y CA 1.358 59.490 58.100 0.054 0.000 1.149 114 Y CB -0.289 38.184 38.460 0.022 0.000 0.976 114 Y HN 0.019 nan 8.280 nan 0.000 0.505 115 I N -0.732 119.915 120.570 0.128 0.000 2.248 115 I HA -0.430 3.742 4.170 0.002 0.000 0.248 115 I C 2.191 178.370 176.117 0.103 0.000 1.107 115 I CA 1.985 63.365 61.300 0.134 0.000 1.373 115 I CB -0.528 37.521 38.000 0.082 0.000 1.055 115 I HN 0.432 nan 8.210 nan 0.000 0.418 116 H N -0.525 118.490 119.070 -0.092 0.000 2.384 116 H HA -0.051 4.506 4.556 0.002 0.000 0.300 116 H C 2.222 177.442 175.328 -0.181 0.000 1.057 116 H CA 0.245 56.233 56.048 -0.100 0.000 1.370 116 H CB 0.157 29.886 29.762 -0.056 0.000 1.417 116 H HN 0.279 nan 8.280 nan 0.000 0.527 117 Q N 0.576 120.322 119.800 -0.090 0.000 2.156 117 Q HA -0.188 4.153 4.340 0.002 0.000 0.211 117 Q C 1.498 177.202 176.000 -0.494 0.000 0.995 117 Q CA 1.535 57.159 55.803 -0.298 0.000 0.877 117 Q CB -0.215 28.282 28.738 -0.401 0.000 0.920 117 Q HN 0.751 nan 8.270 nan 0.000 0.416 118 H N -0.472 118.278 119.070 -0.533 0.000 2.622 118 H HA 0.116 4.674 4.556 0.002 0.000 0.269 118 H C 0.133 175.086 175.328 -0.625 0.000 0.977 118 H CA -0.013 55.584 56.048 -0.751 0.000 1.179 118 H CB 0.770 29.644 29.762 -1.479 0.000 1.458 118 H HN 0.194 nan 8.280 nan 0.000 0.531 119 Q N 0.276 119.897 119.800 -0.298 0.000 2.451 119 Q HA -0.178 4.163 4.340 0.002 0.000 0.305 119 Q C -0.902 175.088 176.000 -0.017 0.000 1.345 119 Q CA 0.563 56.284 55.803 -0.136 0.000 0.854 119 Q CB -2.139 26.533 28.738 -0.109 0.000 1.162 119 Q HN 0.265 nan 8.270 nan 0.000 0.440 120 F N 0.783 120.765 119.950 0.054 0.000 2.429 120 F HA 0.175 4.703 4.527 0.002 0.000 0.348 120 F C 1.477 177.315 175.800 0.064 0.000 1.109 120 F CA -0.828 57.198 58.000 0.044 0.000 1.232 120 F CB 0.458 39.483 39.000 0.040 0.000 1.157 120 F HN -0.060 nan 8.300 nan 0.000 0.564 121 D N 1.407 121.929 120.400 0.203 0.000 2.357 121 D HA 0.212 4.853 4.640 0.002 0.000 0.242 121 D C -0.707 175.615 176.300 0.036 0.000 1.153 121 D CA 0.568 54.590 54.000 0.037 0.000 0.918 121 D CB 0.827 41.591 40.800 -0.059 0.000 1.181 121 D HN 0.528 nan 8.370 nan 0.000 0.435 122 Y N -1.421 118.758 120.300 -0.202 0.000 2.558 122 Y HA 0.429 4.980 4.550 0.002 0.000 0.333 122 Y C -1.456 174.160 175.900 -0.473 0.000 1.125 122 Y CA -0.944 56.948 58.100 -0.346 0.000 1.039 122 Y CB 1.489 39.809 38.460 -0.232 0.000 1.331 122 Y HN 0.362 nan 8.280 nan 0.000 0.456 123 D N 0.747 120.832 120.400 -0.526 0.000 2.759 123 D HA 0.305 4.946 4.640 0.002 0.000 0.321 123 D C -1.656 174.448 176.300 -0.328 0.000 1.267 123 D CA -0.649 53.040 54.000 -0.519 0.000 0.933 123 D CB 1.735 42.350 40.800 -0.309 0.000 1.431 123 D HN 0.576 nan 8.370 nan 0.000 0.504 124 Y N -0.911 119.464 120.300 0.124 0.000 2.453 124 Y HA 0.626 5.177 4.550 0.002 0.000 0.326 124 Y C 0.219 176.221 175.900 0.171 0.000 1.186 124 Y CA -0.879 57.310 58.100 0.147 0.000 1.200 124 Y CB 1.935 40.460 38.460 0.107 0.000 1.247 124 Y HN 0.246 nan 8.280 nan 0.000 0.482 125 V N 0.912 121.011 119.914 0.309 0.000 3.012 125 V HA 0.170 4.291 4.120 0.002 0.000 0.307 125 V C -0.488 175.683 176.094 0.129 0.000 1.166 125 V CA -0.661 61.747 62.300 0.181 0.000 0.974 125 V CB 2.272 34.181 31.823 0.144 0.000 1.040 125 V HN 0.847 nan 8.190 nan 0.000 0.428 126 D N 1.513 121.958 120.400 0.075 0.000 2.264 126 D HA 0.080 4.722 4.640 0.002 0.000 0.208 126 D C 0.581 176.906 176.300 0.042 0.000 0.966 126 D CA 1.277 55.308 54.000 0.052 0.000 0.864 126 D CB 0.482 41.299 40.800 0.029 0.000 0.933 126 D HN 0.367 nan 8.370 nan 0.000 0.499 127 S N -2.388 113.328 115.700 0.027 0.000 2.579 127 S HA 0.269 4.740 4.470 0.002 0.000 0.272 127 S C 1.052 175.643 174.600 -0.016 0.000 1.141 127 S CA -0.288 57.913 58.200 0.002 0.000 0.843 127 S CB 1.526 64.707 63.200 -0.032 0.000 1.122 127 S HN 0.119 nan 8.310 nan 0.000 0.468 128 T N 0.947 115.483 114.554 -0.031 0.000 2.857 128 T HA -0.035 4.317 4.350 0.002 0.000 0.266 128 T C 1.873 176.477 174.700 -0.160 0.000 1.048 128 T CA 0.844 62.901 62.100 -0.072 0.000 1.139 128 T CB -0.353 68.476 68.868 -0.065 0.000 0.874 128 T HN 0.475 nan 8.240 nan 0.000 0.455 129 I N 1.996 122.456 120.570 -0.184 0.000 2.087 129 I HA -0.173 3.998 4.170 0.002 0.000 0.240 129 I C 2.815 178.803 176.117 -0.215 0.000 1.054 129 I CA 1.409 62.548 61.300 -0.268 0.000 1.311 129 I CB -1.630 36.217 38.000 -0.255 0.000 1.024 129 I HN 0.244 nan 8.210 nan 0.000 0.402 130 Q N 0.774 120.485 119.800 -0.147 0.000 2.096 130 Q HA -0.144 4.197 4.340 0.002 0.000 0.204 130 Q C 2.469 178.367 176.000 -0.170 0.000 0.982 130 Q CA 1.807 57.529 55.803 -0.135 0.000 0.850 130 Q CB -0.797 27.890 28.738 -0.084 0.000 0.901 130 Q HN 0.518 nan 8.270 nan 0.000 0.422 131 S N 1.187 116.805 115.700 -0.136 0.000 2.378 131 S HA -0.195 4.277 4.470 0.002 0.000 0.229 131 S C 2.070 176.517 174.600 -0.255 0.000 1.052 131 S CA 1.507 59.622 58.200 -0.141 0.000 1.084 131 S CB -0.540 62.606 63.200 -0.089 0.000 0.950 131 S HN 0.335 nan 8.310 nan 0.000 0.440 132 L N 0.768 121.789 121.223 -0.337 0.000 2.083 132 L HA -0.114 4.227 4.340 0.002 0.000 0.209 132 L C 2.773 179.454 176.870 -0.316 0.000 1.083 132 L CA 1.222 55.730 54.840 -0.552 0.000 0.752 132 L CB -1.144 40.536 42.059 -0.633 0.000 0.899 132 L HN 0.297 nan 8.230 nan 0.000 0.433 133 T N -0.449 113.988 114.554 -0.196 0.000 2.803 133 T HA -0.142 4.210 4.350 0.002 0.000 0.269 133 T C 1.827 176.434 174.700 -0.154 0.000 1.052 133 T CA 1.179 63.205 62.100 -0.122 0.000 1.136 133 T CB -0.015 68.776 68.868 -0.129 0.000 0.864 133 T HN 0.172 nan 8.240 nan 0.000 0.467 134 K N 0.704 120.944 120.400 -0.267 0.000 2.366 134 K HA 0.124 4.445 4.320 0.002 0.000 0.198 134 K C 0.641 177.139 176.600 -0.170 0.000 1.044 134 K CA 0.038 56.113 56.287 -0.355 0.000 0.973 134 K CB -0.253 31.758 32.500 -0.814 0.000 0.767 134 K HN 0.311 nan 8.250 nan 0.000 0.475 135 I N 3.498 123.996 120.570 -0.121 0.000 2.828 135 I HA -0.157 4.014 4.170 0.002 0.000 0.292 135 I C 0.676 176.820 176.117 0.045 0.000 1.206 135 I CA 0.767 62.052 61.300 -0.025 0.000 1.420 135 I CB -1.141 36.858 38.000 -0.001 0.000 1.368 135 I HN 0.280 nan 8.210 nan 0.000 0.556 136 E N 4.445 124.672 120.200 0.045 0.000 2.394 136 E HA 0.301 4.652 4.350 0.002 0.000 0.266 136 E C -0.582 176.047 176.600 0.048 0.000 1.065 136 E CA -1.037 55.394 56.400 0.051 0.000 0.885 136 E CB 0.670 30.389 29.700 0.032 0.000 1.659 136 E HN 0.428 nan 8.360 nan 0.000 0.462 137 N N 0.046 118.771 118.700 0.042 0.000 2.294 137 N HA 0.028 4.769 4.740 0.002 0.000 0.263 137 N C 0.582 176.111 175.510 0.032 0.000 1.281 137 N CA 1.692 54.764 53.050 0.037 0.000 0.846 137 N CB 0.090 38.596 38.487 0.032 0.000 1.061 137 N HN 0.845 nan 8.380 nan 0.000 0.478 138 G N 1.985 110.802 108.800 0.027 0.000 2.168 138 G HA2 -0.249 3.712 3.960 0.002 0.000 0.263 138 G HA3 -0.249 3.712 3.960 0.002 0.000 0.263 138 G C -0.193 174.704 174.900 -0.006 0.000 0.977 138 G CA 0.355 45.465 45.100 0.016 0.000 0.659 138 G HN 0.532 nan 8.290 nan 0.000 0.533 139 V N 0.160 120.076 119.914 0.004 0.000 2.531 139 V HA 0.870 4.991 4.120 0.002 0.000 0.301 139 V C 0.305 176.389 176.094 -0.016 0.000 1.034 139 V CA -0.254 62.054 62.300 0.013 0.000 0.865 139 V CB 1.627 33.510 31.823 0.099 0.000 0.995 139 V HN 1.268 nan 8.190 nan 0.000 0.424 140 A N 3.527 126.303 122.820 -0.072 0.000 2.401 140 A HA 0.989 5.310 4.320 0.002 0.000 0.310 140 A C -0.316 177.239 177.584 -0.049 0.000 1.075 140 A CA -0.435 51.552 52.037 -0.083 0.000 0.746 140 A CB 1.843 20.747 19.000 -0.161 0.000 1.277 140 A HN 1.379 nan 8.150 nan 0.000 0.425 141 A N 1.645 124.445 122.820 -0.034 0.000 2.288 141 A HA 0.675 4.996 4.320 0.002 0.000 0.320 141 A C -0.477 177.137 177.584 0.051 0.000 1.217 141 A CA -0.382 51.648 52.037 -0.011 0.000 0.840 141 A CB 0.129 19.062 19.000 -0.111 0.000 1.179 141 A HN 0.720 nan 8.150 nan 0.000 0.504 142 I N 2.403 122.985 120.570 0.020 0.000 2.337 142 I HA 0.482 4.653 4.170 0.002 0.000 0.291 142 I C 0.616 176.790 176.117 0.096 0.000 1.046 142 I CA 0.552 61.862 61.300 0.018 0.000 1.324 142 I CB 1.063 39.004 38.000 -0.100 0.000 1.409 142 I HN 0.780 nan 8.210 nan 0.000 0.494 143 A N 7.963 130.942 122.820 0.265 0.000 2.602 143 A HA 0.795 5.116 4.320 0.002 0.000 0.290 143 A C -2.899 174.945 177.584 0.434 0.000 1.114 143 A CA -1.504 50.731 52.037 0.331 0.000 0.683 143 A CB 1.348 20.444 19.000 0.160 0.000 1.281 143 A HN 0.349 nan 8.150 nan 0.000 0.416 144 P HA 0.326 nan 4.420 nan 0.000 0.268 144 P C -0.370 176.965 177.300 0.059 0.000 1.205 144 P CA -0.133 62.904 63.100 -0.104 0.000 0.771 144 P CB 0.303 31.604 31.700 -0.664 0.000 0.858 145 L N 2.584 123.813 121.223 0.010 0.000 2.426 145 L HA 0.440 4.782 4.340 0.002 0.000 0.271 145 L C 1.270 178.185 176.870 0.075 0.000 1.169 145 L CA 1.385 56.253 54.840 0.046 0.000 0.836 145 L CB -0.726 41.273 42.059 -0.099 0.000 1.112 145 L HN 0.749 nan 8.230 nan 0.000 0.465 146 G N 2.231 111.119 108.800 0.146 0.000 2.175 146 G HA2 -0.303 3.658 3.960 0.002 0.000 0.244 146 G HA3 -0.303 3.658 3.960 0.002 0.000 0.244 146 G C 0.707 175.681 174.900 0.124 0.000 0.982 146 G CA 0.917 46.087 45.100 0.117 0.000 0.641 146 G HN 1.288 nan 8.290 nan 0.000 0.527 147 S N -1.075 114.701 115.700 0.125 0.000 2.665 147 S HA 0.389 4.860 4.470 0.002 0.000 0.240 147 S C 2.296 176.871 174.600 -0.043 0.000 1.081 147 S CA 1.192 59.418 58.200 0.044 0.000 0.887 147 S CB -0.070 63.123 63.200 -0.012 0.000 0.805 147 S HN 1.363 nan 8.310 nan 0.000 0.486 148 G N 2.369 110.943 108.800 -0.375 0.000 2.484 148 G HA2 -0.053 3.908 3.960 0.002 0.000 0.218 148 G HA3 -0.053 3.908 3.960 0.002 0.000 0.218 148 G C 1.410 176.284 174.900 -0.044 0.000 1.130 148 G CA 0.825 45.522 45.100 -0.672 0.000 0.784 148 G HN 0.682 nan 8.290 nan 0.000 0.543 149 E N 1.120 121.345 120.200 0.042 0.000 2.358 149 E HA 0.137 4.488 4.350 0.002 0.000 0.195 149 E C 2.453 179.043 176.600 -0.017 0.000 1.010 149 E CA 0.697 57.146 56.400 0.082 0.000 0.856 149 E CB -0.493 29.275 29.700 0.114 0.000 0.795 149 E HN 0.331 nan 8.360 nan 0.000 0.504 150 A N 1.015 123.786 122.820 -0.081 0.000 1.972 150 A HA -0.137 4.184 4.320 0.002 0.000 0.219 150 A C 0.844 178.091 177.584 -0.561 0.000 1.169 150 A CA 0.856 52.670 52.037 -0.372 0.000 0.635 150 A CB -0.584 18.085 19.000 -0.552 0.000 0.810 150 A HN 0.259 nan 8.150 nan 0.000 0.446 151 Y N -0.771 119.519 120.300 -0.018 0.000 2.774 151 Y HA 0.460 5.012 4.550 0.002 0.000 0.305 151 Y C 1.443 177.291 175.900 -0.087 0.000 1.067 151 Y CA -0.455 57.639 58.100 -0.009 0.000 1.304 151 Y CB -0.263 38.238 38.460 0.068 0.000 1.209 151 Y HN 0.341 nan 8.280 nan 0.000 0.543 152 G N -0.260 108.520 108.800 -0.034 0.000 2.168 152 G HA2 -0.329 3.632 3.960 0.002 0.000 0.257 152 G HA3 -0.329 3.632 3.960 0.002 0.000 0.257 152 G C -0.251 174.541 174.900 -0.179 0.000 0.997 152 G CA -0.115 44.906 45.100 -0.132 0.000 0.708 152 G HN 0.280 nan 8.290 nan 0.000 0.520 153 F N 0.714 120.670 119.950 0.010 0.000 2.399 153 F HA 0.627 5.156 4.527 0.002 0.000 0.334 153 F C 0.856 176.765 175.800 0.181 0.000 1.097 153 F CA -0.264 57.764 58.000 0.047 0.000 1.076 153 F CB 2.043 40.997 39.000 -0.076 0.000 1.162 153 F HN -0.052 nan 8.300 nan 0.000 0.495 154 T N 4.876 119.703 114.554 0.454 0.000 2.792 154 T HA 0.348 4.699 4.350 0.002 0.000 0.280 154 T C -2.642 172.227 174.700 0.282 0.000 0.990 154 T CA -1.528 60.772 62.100 0.334 0.000 0.960 154 T CB 1.477 70.447 68.868 0.171 0.000 0.939 154 T HN 0.215 nan 8.240 nan 0.000 0.439 155 P HA 0.186 nan 4.420 nan 0.000 0.266 155 P C 0.487 177.732 177.300 -0.092 0.000 1.195 155 P CA -0.084 62.846 63.100 -0.284 0.000 0.768 155 P CB 1.044 32.525 31.700 -0.366 0.000 0.838 156 I N 0.535 121.048 120.570 -0.096 0.000 2.876 156 I HA -0.018 4.153 4.170 0.002 0.000 0.264 156 I C 0.810 176.928 176.117 0.001 0.000 1.204 156 I CA 1.347 62.642 61.300 -0.009 0.000 1.485 156 I CB 0.157 38.170 38.000 0.021 0.000 1.103 156 I HN 0.415 nan 8.210 nan 0.000 0.446 157 D N -1.800 118.565 120.400 -0.059 0.000 2.710 157 D HA 0.299 4.940 4.640 0.002 0.000 0.276 157 D C -1.070 175.150 176.300 -0.132 0.000 1.267 157 D CA -0.163 53.821 54.000 -0.026 0.000 0.772 157 D CB 1.815 42.667 40.800 0.088 0.000 1.299 157 D HN -0.253 nan 8.370 nan 0.000 0.421 158 T N -0.321 114.179 114.554 -0.091 0.000 2.853 158 T HA 0.478 4.830 4.350 0.002 0.000 0.311 158 T C -1.308 173.354 174.700 -0.064 0.000 1.307 158 T CA -0.184 61.819 62.100 -0.161 0.000 1.019 158 T CB 0.467 69.240 68.868 -0.159 0.000 1.264 158 T HN 0.636 nan 8.240 nan 0.000 0.497 159 H N 0.943 119.966 119.070 -0.079 0.000 2.827 159 H HA -0.118 4.439 4.556 0.002 0.000 0.330 159 H C 0.522 175.790 175.328 -0.101 0.000 1.236 159 H CA 0.212 56.225 56.048 -0.058 0.000 1.165 159 H CB -1.279 28.467 29.762 -0.028 0.000 1.532 159 H HN 0.290 nan 8.280 nan 0.000 0.434 160 I N 0.603 121.091 120.570 -0.138 0.000 3.035 160 I HA -0.023 4.148 4.170 0.002 0.000 0.271 160 I C 1.387 177.377 176.117 -0.212 0.000 1.190 160 I CA 0.741 61.774 61.300 -0.445 0.000 1.472 160 I CB -0.193 37.394 38.000 -0.689 0.000 1.116 160 I HN 0.518 nan 8.210 nan 0.000 0.443 161 E N 0.832 121.039 120.200 0.013 0.000 2.442 161 E HA -0.117 4.234 4.350 0.002 0.000 0.262 161 E C 0.088 176.686 176.600 -0.003 0.000 1.004 161 E CA 0.073 56.516 56.400 0.071 0.000 0.928 161 E CB 0.486 30.335 29.700 0.248 0.000 0.937 161 E HN 0.178 nan 8.360 nan 0.000 0.446 162 D N 1.387 121.711 120.400 -0.127 0.000 2.123 162 D HA -0.142 4.499 4.640 0.002 0.000 0.196 162 D C -0.088 176.027 176.300 -0.309 0.000 0.992 162 D CA 1.528 55.338 54.000 -0.317 0.000 0.833 162 D CB -0.164 40.245 40.800 -0.652 0.000 0.954 162 D HN 0.427 nan 8.370 nan 0.000 0.455 163 Y N -0.393 119.949 120.300 0.070 0.000 2.387 163 Y HA 0.264 4.815 4.550 0.002 0.000 0.336 163 Y C -1.292 174.651 175.900 0.072 0.000 1.067 163 Y CA -2.685 55.455 58.100 0.066 0.000 1.114 163 Y CB 1.108 39.602 38.460 0.057 0.000 1.208 163 Y HN -0.184 nan 8.280 nan 0.000 0.458 164 P HA -0.057 nan 4.420 nan 0.000 0.217 164 P C 0.138 177.513 177.300 0.125 0.000 1.153 164 P CA 1.592 64.801 63.100 0.181 0.000 0.843 164 P CB 0.928 32.746 31.700 0.198 0.000 0.794 165 H N -0.133 118.996 119.070 0.098 0.000 2.336 165 H HA 0.313 4.870 4.556 0.002 0.000 0.230 165 H C -0.442 174.924 175.328 0.062 0.000 1.426 165 H CA -0.648 55.443 56.048 0.070 0.000 1.359 165 H CB -0.258 29.532 29.762 0.047 0.000 1.555 165 H HN 0.041 nan 8.280 nan 0.000 0.512 166 N N 0.712 119.464 118.700 0.086 0.000 2.520 166 N HA 0.207 4.948 4.740 0.002 0.000 0.273 166 N C -0.827 174.684 175.510 0.002 0.000 1.155 166 N CA -0.012 53.071 53.050 0.056 0.000 0.967 166 N CB 1.171 39.693 38.487 0.058 0.000 1.092 166 N HN 0.102 nan 8.380 nan 0.000 0.457 167 V N 1.520 121.434 119.914 0.000 0.000 2.760 167 V HA 0.430 4.551 4.120 0.002 0.000 0.309 167 V C -0.367 175.684 176.094 -0.070 0.000 1.077 167 V CA -0.730 61.560 62.300 -0.015 0.000 0.910 167 V CB 2.252 34.107 31.823 0.053 0.000 1.008 167 V HN 0.661 nan 8.190 nan 0.000 0.424 168 T N 4.328 118.826 114.554 -0.093 0.000 2.902 168 T HA 0.570 4.921 4.350 0.002 0.000 0.283 168 T C -0.316 174.315 174.700 -0.116 0.000 1.009 168 T CA -0.525 61.467 62.100 -0.179 0.000 1.051 168 T CB 1.385 70.089 68.868 -0.272 0.000 0.999 168 T HN 0.573 nan 8.240 nan 0.000 0.474 169 R N 1.481 121.797 120.500 -0.307 0.000 2.494 169 R HA 0.581 4.922 4.340 0.002 0.000 0.305 169 R C -1.547 174.472 176.300 -0.468 0.000 0.959 169 R CA -0.593 55.352 56.100 -0.259 0.000 0.864 169 R CB 0.791 30.909 30.300 -0.304 0.000 1.159 169 R HN 0.530 nan 8.270 nan 0.000 0.446 170 F N 4.126 123.901 119.950 -0.291 0.000 2.495 170 F HA 0.427 4.955 4.527 0.002 0.000 0.327 170 F C -0.086 175.507 175.800 -0.345 0.000 1.103 170 F CA -0.918 56.913 58.000 -0.282 0.000 0.949 170 F CB 1.617 40.459 39.000 -0.264 0.000 1.142 170 F HN 0.140 nan 8.300 nan 0.000 0.457 171 L N 3.548 124.683 121.223 -0.147 0.000 2.307 171 L HA 0.507 4.848 4.340 0.002 0.000 0.282 171 L C -0.575 176.205 176.870 -0.151 0.000 1.051 171 L CA -1.162 53.553 54.840 -0.208 0.000 0.804 171 L CB 1.507 43.471 42.059 -0.158 0.000 1.197 171 L HN 0.294 nan 8.230 nan 0.000 0.431 172 V N 4.572 124.362 119.914 -0.207 0.000 2.427 172 V HA 0.240 4.361 4.120 0.002 0.000 0.268 172 V C 0.261 176.367 176.094 0.019 0.000 1.046 172 V CA -0.239 61.982 62.300 -0.132 0.000 0.970 172 V CB 0.543 32.261 31.823 -0.175 0.000 1.001 172 V HN 0.552 nan 8.190 nan 0.000 0.476 173 I N 2.608 123.217 120.570 0.064 0.000 2.648 173 I HA 0.806 4.977 4.170 0.002 0.000 0.304 173 I C -0.414 175.819 176.117 0.193 0.000 1.009 173 I CA -0.758 60.637 61.300 0.158 0.000 1.114 173 I CB 2.074 40.140 38.000 0.110 0.000 1.293 173 I HN 0.419 nan 8.210 nan 0.000 0.449 174 K N 2.375 122.948 120.400 0.290 0.000 2.533 174 K HA 0.283 4.604 4.320 0.002 0.000 0.272 174 K C -1.104 175.683 176.600 0.312 0.000 0.985 174 K CA -0.895 55.526 56.287 0.223 0.000 0.876 174 K CB 1.772 34.320 32.500 0.080 0.000 1.452 174 K HN 0.797 nan 8.250 nan 0.000 0.439 175 N N 1.396 120.225 118.700 0.215 0.000 3.052 175 N HA 0.017 4.758 4.740 0.002 0.000 0.302 175 N C -0.942 174.674 175.510 0.176 0.000 1.332 175 N CA -0.201 53.014 53.050 0.275 0.000 1.129 175 N CB 0.423 39.009 38.487 0.165 0.000 1.436 175 N HN 0.447 nan 8.380 nan 0.000 0.536 176 Q N 0.128 119.970 119.800 0.070 0.000 2.275 176 Q HA 0.165 4.506 4.340 0.002 0.000 0.258 176 Q C -1.489 174.065 176.000 -0.743 0.000 0.960 176 Q CA -0.309 55.332 55.803 -0.269 0.000 0.801 176 Q CB 1.576 30.180 28.738 -0.224 0.000 1.302 176 Q HN 0.412 nan 8.270 nan 0.000 0.433 177 Q N 2.835 121.980 119.800 -1.092 0.000 3.006 177 Q HA 0.060 4.402 4.340 0.002 0.000 0.260 177 Q C -0.269 175.296 176.000 -0.725 0.000 1.356 177 Q CA 0.119 55.161 55.803 -1.268 0.000 1.070 177 Q CB 0.533 28.680 28.738 -0.985 0.000 1.507 177 Q HN 0.519 nan 8.270 nan 0.000 0.568 178 Q N 3.201 122.587 119.800 -0.691 0.000 2.141 178 Q HA 0.099 4.441 4.340 0.002 0.000 0.248 178 Q C -0.874 175.029 176.000 -0.163 0.000 0.834 178 Q CA -0.419 55.191 55.803 -0.321 0.000 1.096 178 Q CB 0.143 28.731 28.738 -0.250 0.000 1.189 178 Q HN 0.371 nan 8.270 nan 0.000 0.471 183 A N 1.043 123.885 122.820 0.036 0.000 2.520 183 A HA 0.387 4.708 4.320 0.002 0.000 0.235 183 A C 1.164 178.726 177.584 -0.036 0.000 1.065 183 A CA 1.156 53.192 52.037 -0.001 0.000 0.764 183 A CB 0.054 19.021 19.000 -0.055 0.000 1.002 183 A HN 0.362 nan 8.150 nan 0.000 0.502 184 T N -1.648 112.873 114.554 -0.055 0.000 3.170 184 T HA 0.462 4.813 4.350 0.002 0.000 0.288 184 T C 0.034 174.672 174.700 -0.104 0.000 0.992 184 T CA 0.285 62.355 62.100 -0.050 0.000 0.909 184 T CB -0.246 68.623 68.868 0.000 0.000 1.133 184 T HN 0.537 nan 8.240 nan 0.000 0.530 185 S N 0.807 116.356 115.700 -0.251 0.000 2.540 185 S HA 0.823 5.294 4.470 0.002 0.000 0.275 185 S C -0.957 173.289 174.600 -0.589 0.000 1.123 185 S CA -0.840 57.130 58.200 -0.384 0.000 0.907 185 S CB 1.958 64.877 63.200 -0.469 0.000 1.081 185 S HN 0.358 nan 8.310 nan 0.000 0.476 189 L N 4.755 125.980 121.223 0.002 0.000 2.264 189 L HA 0.664 5.005 4.340 0.002 0.000 0.289 189 L C -1.060 175.786 176.870 -0.041 0.000 1.044 189 L CA -0.438 54.256 54.840 -0.244 0.000 0.807 189 L CB 1.065 42.920 42.059 -0.340 0.000 1.192 189 L HN 0.609 nan 8.230 nan 0.000 0.425 190 I N 4.118 124.675 120.570 -0.021 0.000 2.410 190 I HA 0.271 4.442 4.170 0.002 0.000 0.286 190 I C -0.378 175.848 176.117 0.183 0.000 1.009 190 I CA -0.143 61.225 61.300 0.114 0.000 1.111 190 I CB 2.100 40.150 38.000 0.082 0.000 1.262 190 I HN 0.482 nan 8.210 nan 0.000 0.443 191 T N 6.809 121.489 114.554 0.210 0.000 2.786 191 T HA 0.459 4.810 4.350 0.002 0.000 0.283 191 T C -2.481 172.326 174.700 0.177 0.000 0.992 191 T CA -1.485 60.683 62.100 0.113 0.000 0.954 191 T CB 1.576 70.453 68.868 0.015 0.000 0.934 191 T HN 0.246 nan 8.240 nan 0.000 0.440 195 D N 3.356 123.401 120.400 -0.592 0.000 2.312 195 D HA 0.260 4.902 4.640 0.002 0.000 0.252 195 D C 0.048 176.277 176.300 -0.117 0.000 1.150 195 D CA -0.254 53.569 54.000 -0.296 0.000 0.870 195 D CB 1.690 42.317 40.800 -0.287 0.000 1.153 195 D HN 0.484 nan 8.370 nan 0.000 0.457 196 K N 0.541 120.927 120.400 -0.022 0.000 2.548 196 K HA 0.542 4.863 4.320 0.002 0.000 0.282 196 K C -3.310 173.320 176.600 0.049 0.000 1.006 196 K CA -1.706 54.595 56.287 0.022 0.000 0.892 196 K CB 0.371 32.893 32.500 0.036 0.000 1.499 196 K HN 0.019 nan 8.250 nan 0.000 0.433 197 P HA 0.155 nan 4.420 nan 0.000 0.268 197 P C 0.307 177.650 177.300 0.073 0.000 1.205 197 P CA 1.016 64.151 63.100 0.057 0.000 0.771 197 P CB 0.358 32.083 31.700 0.041 0.000 0.858 198 G N 1.282 110.129 108.800 0.079 0.000 2.160 198 G HA2 -0.286 3.675 3.960 0.002 0.000 0.244 198 G HA3 -0.286 3.675 3.960 0.002 0.000 0.244 198 G C 0.715 175.677 174.900 0.104 0.000 1.022 198 G CA 0.290 45.431 45.100 0.067 0.000 0.741 198 G HN 0.479 nan 8.290 nan 0.000 0.508 199 L N -0.674 120.660 121.223 0.185 0.000 2.012 199 L HA -0.065 4.276 4.340 0.002 0.000 0.210 199 L C 2.981 179.938 176.870 0.145 0.000 1.073 199 L CA 1.780 56.828 54.840 0.347 0.000 0.748 199 L CB -0.471 41.893 42.059 0.508 0.000 0.891 199 L HN 0.404 nan 8.230 nan 0.000 0.431 200 L N -0.456 120.681 121.223 -0.143 0.000 2.012 200 L HA -0.258 4.083 4.340 0.002 0.000 0.210 200 L C 2.852 179.525 176.870 -0.328 0.000 1.073 200 L CA 1.488 55.951 54.840 -0.629 0.000 0.748 200 L CB -0.462 41.225 42.059 -0.620 0.000 0.891 200 L HN 0.318 nan 8.230 nan 0.000 0.431 201 A N -0.350 122.378 122.820 -0.154 0.000 1.881 201 A HA -0.324 3.997 4.320 0.002 0.000 0.219 201 A C 2.336 179.879 177.584 -0.068 0.000 1.215 201 A CA 2.556 54.540 52.037 -0.087 0.000 0.648 201 A CB -1.098 17.880 19.000 -0.036 0.000 0.832 201 A HN 0.544 nan 8.150 nan 0.000 0.455 202 S N -0.720 114.970 115.700 -0.016 0.000 2.406 202 S HA -0.269 4.202 4.470 0.002 0.000 0.242 202 S C 1.862 176.396 174.600 -0.110 0.000 1.079 202 S CA 1.995 60.197 58.200 0.003 0.000 1.133 202 S CB -0.977 62.323 63.200 0.165 0.000 1.005 202 S HN 0.421 nan 8.310 nan 0.000 0.443 203 V N 1.981 121.751 119.914 -0.239 0.000 2.270 203 V HA -0.122 4.000 4.120 0.002 0.000 0.245 203 V C 2.239 178.315 176.094 -0.030 0.000 1.043 203 V CA 1.585 63.711 62.300 -0.289 0.000 1.014 203 V CB -0.842 30.713 31.823 -0.446 0.000 0.645 203 V HN 0.416 nan 8.190 nan 0.000 0.447 204 L N 0.348 121.531 121.223 -0.065 0.000 2.046 204 L HA -0.177 4.164 4.340 0.002 0.000 0.208 204 L C 2.500 179.406 176.870 0.061 0.000 1.077 204 L CA 1.592 56.437 54.840 0.009 0.000 0.747 204 L CB -0.917 41.091 42.059 -0.084 0.000 0.896 204 L HN 0.402 nan 8.230 nan 0.000 0.432 205 N N -0.338 118.364 118.700 0.004 0.000 2.166 205 N HA -0.134 4.608 4.740 0.002 0.000 0.186 205 N C 1.840 177.363 175.510 0.022 0.000 1.019 205 N CA 1.751 54.806 53.050 0.009 0.000 0.856 205 N CB -0.493 37.988 38.487 -0.010 0.000 0.993 205 N HN 0.304 nan 8.380 nan 0.000 0.426 206 T N 0.692 115.234 114.554 -0.021 0.000 2.746 206 T HA -0.040 4.311 4.350 0.002 0.000 0.267 206 T C 1.686 176.363 174.700 -0.039 0.000 1.039 206 T CA 0.891 62.951 62.100 -0.067 0.000 1.142 206 T CB -0.377 68.349 68.868 -0.238 0.000 0.866 206 T HN 0.135 nan 8.240 nan 0.000 0.444 207 F N 1.651 121.599 119.950 -0.002 0.000 2.171 207 F HA 0.076 4.604 4.527 0.002 0.000 0.300 207 F C 2.636 178.492 175.800 0.093 0.000 1.090 207 F CA 0.750 58.762 58.000 0.020 0.000 1.293 207 F CB -0.651 38.315 39.000 -0.057 0.000 1.013 207 F HN 0.125 nan 8.300 nan 0.000 0.486 208 A N -0.272 122.680 122.820 0.221 0.000 2.119 208 A HA -0.043 4.278 4.320 0.002 0.000 0.217 208 A C 2.196 179.823 177.584 0.071 0.000 1.153 208 A CA 0.755 52.867 52.037 0.123 0.000 0.692 208 A CB -0.903 18.136 19.000 0.066 0.000 0.799 208 A HN 0.411 nan 8.150 nan 0.000 0.458 209 L N -1.876 119.386 121.223 0.065 0.000 2.012 209 L HA -0.154 4.187 4.340 0.002 0.000 0.210 209 L C 1.735 178.473 176.870 -0.220 0.000 1.073 209 L CA 1.429 56.199 54.840 -0.117 0.000 0.748 209 L CB -0.313 41.620 42.059 -0.210 0.000 0.891 209 L HN 0.493 nan 8.230 nan 0.000 0.431 210 F N -0.484 119.451 119.950 -0.024 0.000 2.732 210 F HA 0.097 4.626 4.527 0.002 0.000 0.303 210 F C 0.717 176.525 175.800 0.014 0.000 1.110 210 F CA -0.307 57.684 58.000 -0.014 0.000 1.355 210 F CB -0.437 38.544 39.000 -0.032 0.000 1.081 210 F HN 0.088 nan 8.300 nan 0.000 0.565 211 N N 1.115 119.900 118.700 0.142 0.000 2.716 211 N HA -0.233 4.508 4.740 0.002 0.000 0.250 211 N C -0.657 174.933 175.510 0.134 0.000 1.033 211 N CA 0.563 53.678 53.050 0.109 0.000 0.727 211 N CB -1.573 36.951 38.487 0.061 0.000 0.950 211 N HN 0.317 nan 8.380 nan 0.000 0.541 212 I N -0.138 120.550 120.570 0.196 0.000 2.269 212 I HA 0.088 4.259 4.170 0.002 0.000 0.293 212 I C 0.776 176.955 176.117 0.104 0.000 1.106 212 I CA -0.713 60.695 61.300 0.180 0.000 1.248 212 I CB 0.327 38.502 38.000 0.292 0.000 1.444 212 I HN 0.127 nan 8.210 nan 0.000 0.497 213 N N 7.224 125.955 118.700 0.051 0.000 2.447 213 N HA 0.126 4.867 4.740 0.002 0.000 0.263 213 N C -0.810 174.676 175.510 -0.040 0.000 1.226 213 N CA 0.293 53.349 53.050 0.009 0.000 0.906 213 N CB 0.579 39.075 38.487 0.016 0.000 1.060 213 N HN 0.457 nan 8.380 nan 0.000 0.468 214 L N 2.871 124.046 121.223 -0.080 0.000 2.262 214 L HA 0.218 4.559 4.340 0.002 0.000 0.288 214 L C 1.500 178.350 176.870 -0.034 0.000 1.035 214 L CA -0.487 54.276 54.840 -0.129 0.000 0.820 214 L CB 1.090 43.000 42.059 -0.248 0.000 1.204 214 L HN 0.662 nan 8.230 nan 0.000 0.424 215 S N 1.852 117.567 115.700 0.024 0.000 2.406 215 S HA -0.068 4.403 4.470 0.002 0.000 0.228 215 S C 0.006 174.722 174.600 0.194 0.000 1.020 215 S CA 0.048 58.302 58.200 0.090 0.000 0.965 215 S CB 0.015 63.274 63.200 0.098 0.000 0.798 215 S HN 0.644 nan 8.310 nan 0.000 0.488 216 W N 0.548 121.823 121.300 -0.042 0.000 3.274 216 W HA 0.670 5.331 4.660 0.001 0.000 0.327 216 W C -2.046 174.458 176.519 -0.026 0.000 1.172 216 W CA -1.613 55.718 57.345 -0.023 0.000 1.217 216 W CB 1.396 30.858 29.460 0.004 0.000 1.376 216 W HN 0.170 nan 8.180 nan 0.000 0.507 217 I N 4.091 124.324 120.570 -0.561 0.000 2.692 217 I HA 0.733 4.904 4.170 0.002 0.000 0.293 217 I C -1.746 173.971 176.117 -0.667 0.000 1.200 217 I CA -0.389 60.531 61.300 -0.633 0.000 1.036 217 I CB 2.215 40.018 38.000 -0.328 0.000 1.258 217 I HN 0.394 nan 8.210 nan 0.000 0.421 218 E N 3.930 123.789 120.200 -0.568 0.000 2.308 218 E HA 0.690 5.041 4.350 0.002 0.000 0.275 218 E C -1.791 174.818 176.600 0.017 0.000 0.890 218 E CA -0.471 55.731 56.400 -0.329 0.000 0.754 218 E CB 2.277 31.675 29.700 -0.504 0.000 1.207 218 E HN 0.661 nan 8.360 nan 0.000 0.426 219 S N 3.655 119.387 115.700 0.054 0.000 2.509 219 S HA 0.731 5.202 4.470 0.002 0.000 0.297 219 S C -0.697 173.984 174.600 0.135 0.000 1.118 219 S CA -0.843 57.462 58.200 0.176 0.000 1.074 219 S CB 1.054 64.272 63.200 0.030 0.000 1.038 219 S HN 0.391 nan 8.310 nan 0.000 0.498 220 R N 1.449 122.090 120.500 0.235 0.000 2.626 220 R HA 0.415 4.756 4.340 0.002 0.000 0.274 220 R C -3.055 173.380 176.300 0.225 0.000 1.031 220 R CA -1.886 54.355 56.100 0.235 0.000 0.898 220 R CB 1.796 32.178 30.300 0.136 0.000 1.222 220 R HN 0.368 nan 8.270 nan 0.000 0.455 230 R N 0.890 121.177 120.500 -0.356 0.000 2.758 230 R HA 0.877 5.218 4.340 0.002 0.000 0.265 230 R C -1.883 174.122 176.300 -0.492 0.000 1.016 230 R CA -0.750 55.013 56.100 -0.563 0.000 1.040 230 R CB 1.568 31.738 30.300 -0.216 0.000 1.152 230 R HN 0.347 nan 8.270 nan 0.000 0.503 231 F N 0.628 120.606 119.950 0.047 0.000 2.482 231 F HA 0.465 4.993 4.527 0.002 0.000 0.331 231 F C -0.765 174.940 175.800 -0.158 0.000 1.115 231 F CA -1.123 56.883 58.000 0.009 0.000 0.955 231 F CB 1.468 40.450 39.000 -0.029 0.000 1.136 231 F HN 0.344 nan 8.300 nan 0.000 0.452 232 F N 2.715 122.657 119.950 -0.014 0.000 2.388 232 F HA 0.674 5.202 4.527 0.002 0.000 0.358 232 F C -0.340 175.224 175.800 -0.393 0.000 1.122 232 F CA -0.904 56.983 58.000 -0.188 0.000 1.056 232 F CB 1.490 40.296 39.000 -0.323 0.000 1.155 232 F HN 0.088 nan 8.300 nan 0.000 0.461 233 V N 3.349 123.216 119.914 -0.079 0.000 2.876 233 V HA 0.472 4.593 4.120 0.002 0.000 0.312 233 V C -0.861 175.258 176.094 0.042 0.000 1.085 233 V CA -0.860 61.355 62.300 -0.141 0.000 0.945 233 V CB 2.072 33.769 31.823 -0.211 0.000 1.017 233 V HN 0.684 nan 8.190 nan 0.000 0.428 234 Q N 2.059 121.902 119.800 0.072 0.000 2.321 234 Q HA 0.787 5.128 4.340 0.002 0.000 0.270 234 Q C -1.088 174.899 176.000 -0.022 0.000 1.032 234 Q CA -0.604 55.271 55.803 0.120 0.000 0.784 234 Q CB 2.110 31.052 28.738 0.340 0.000 1.264 234 Q HN 0.978 nan 8.270 nan 0.000 0.448 235 A N 3.518 126.301 122.820 -0.061 0.000 2.318 235 A HA 0.404 4.725 4.320 0.002 0.000 0.317 235 A C -1.078 176.477 177.584 -0.048 0.000 1.159 235 A CA -0.806 51.184 52.037 -0.078 0.000 0.799 235 A CB 0.784 19.769 19.000 -0.025 0.000 1.194 235 A HN 0.802 nan 8.150 nan 0.000 0.479 236 D N 2.210 122.595 120.400 -0.024 0.000 2.441 236 D HA 0.371 5.012 4.640 0.002 0.000 0.243 236 D C -0.087 176.217 176.300 0.007 0.000 1.257 236 D CA 0.825 54.818 54.000 -0.011 0.000 1.027 236 D CB 0.352 41.157 40.800 0.010 0.000 1.084 236 D HN 0.363 nan 8.370 nan 0.000 0.514 237 S N -0.201 115.496 115.700 -0.006 0.000 2.622 237 S HA 0.541 5.012 4.470 0.002 0.000 0.275 237 S C -1.090 173.506 174.600 -0.006 0.000 1.112 237 S CA -0.657 57.552 58.200 0.014 0.000 0.837 237 S CB 0.895 64.126 63.200 0.052 0.000 1.082 237 S HN 0.406 nan 8.310 nan 0.000 0.456 238 A N 2.238 125.060 122.820 0.002 0.000 2.251 238 A HA 0.668 4.989 4.320 0.002 0.000 0.278 238 A C 0.276 177.863 177.584 0.005 0.000 1.206 238 A CA -0.512 51.520 52.037 -0.008 0.000 0.822 238 A CB -0.068 18.936 19.000 0.006 0.000 1.187 238 A HN 0.844 nan 8.150 nan 0.000 0.504 239 I N 1.625 122.196 120.570 0.002 0.000 2.471 239 I HA 0.090 4.261 4.170 0.002 0.000 0.294 239 I C 0.589 176.717 176.117 0.018 0.000 1.123 239 I CA 0.471 61.783 61.300 0.020 0.000 1.336 239 I CB -0.510 37.502 38.000 0.020 0.000 1.430 239 I HN 0.774 nan 8.210 nan 0.000 0.533 240 T N 0.431 114.994 114.554 0.015 0.000 2.930 240 T HA 0.157 4.508 4.350 0.002 0.000 0.290 240 T C 0.885 175.577 174.700 -0.013 0.000 1.052 240 T CA -0.604 61.501 62.100 0.008 0.000 1.017 240 T CB 1.916 70.794 68.868 0.017 0.000 1.137 240 T HN 0.439 nan 8.240 nan 0.000 0.511 241 T N -0.090 114.461 114.554 -0.005 0.000 2.833 241 T HA -0.118 4.233 4.350 0.002 0.000 0.269 241 T C 1.277 175.945 174.700 -0.054 0.000 1.054 241 T CA 1.912 64.003 62.100 -0.015 0.000 1.135 241 T CB -0.957 67.918 68.868 0.011 0.000 0.869 241 T HN 0.632 nan 8.240 nan 0.000 0.466 242 D N 0.613 120.985 120.400 -0.045 0.000 2.104 242 D HA -0.047 4.594 4.640 0.002 0.000 0.194 242 D C 2.025 178.049 176.300 -0.460 0.000 0.994 242 D CA 0.895 54.797 54.000 -0.163 0.000 0.830 242 D CB -0.421 40.403 40.800 0.040 0.000 0.959 242 D HN 0.403 nan 8.370 nan 0.000 0.452 243 I N 1.016 121.437 120.570 -0.247 0.000 2.264 243 I HA -0.249 3.922 4.170 0.002 0.000 0.248 243 I C 2.102 178.049 176.117 -0.285 0.000 1.111 243 I CA 1.336 62.491 61.300 -0.241 0.000 1.382 243 I CB 0.052 38.040 38.000 -0.021 0.000 1.060 243 I HN -0.066 nan 8.210 nan 0.000 0.418 244 K N -0.206 120.080 120.400 -0.190 0.000 2.211 244 K HA -0.169 4.152 4.320 0.002 0.000 0.203 244 K C 2.062 178.535 176.600 -0.212 0.000 1.050 244 K CA 0.994 57.190 56.287 -0.152 0.000 0.945 244 K CB -0.056 32.399 32.500 -0.075 0.000 0.732 244 K HN 0.259 nan 8.250 nan 0.000 0.451 245 K N 0.687 120.905 120.400 -0.304 0.000 1.991 245 K HA -0.097 4.224 4.320 0.002 0.000 0.207 245 K C 2.165 178.510 176.600 -0.424 0.000 1.045 245 K CA 1.216 57.324 56.287 -0.299 0.000 0.937 245 K CB -0.234 32.109 32.500 -0.261 0.000 0.720 245 K HN 0.062 nan 8.250 nan 0.000 0.438 246 V N 0.929 120.374 119.914 -0.783 0.000 2.380 246 V HA -0.263 3.858 4.120 0.002 0.000 0.251 246 V C 1.804 177.577 176.094 -0.535 0.000 1.063 246 V CA 1.720 63.576 62.300 -0.739 0.000 1.055 246 V CB -0.546 30.611 31.823 -1.111 0.000 0.657 246 V HN 0.277 nan 8.190 nan 0.000 0.455 247 I N 1.079 121.370 120.570 -0.465 0.000 2.142 247 I HA -0.171 4.001 4.170 0.002 0.000 0.240 247 I C 3.044 179.049 176.117 -0.187 0.000 1.078 247 I CA 1.779 62.883 61.300 -0.326 0.000 1.343 247 I CB -1.003 36.849 38.000 -0.246 0.000 1.046 247 I HN 0.430 nan 8.210 nan 0.000 0.405 248 A N 1.429 124.157 122.820 -0.154 0.000 1.873 248 A HA -0.234 4.087 4.320 0.002 0.000 0.218 248 A C 2.329 179.876 177.584 -0.063 0.000 1.193 248 A CA 1.915 53.901 52.037 -0.084 0.000 0.629 248 A CB -1.032 17.928 19.000 -0.067 0.000 0.826 248 A HN 0.403 nan 8.150 nan 0.000 0.447 249 I N -0.464 120.054 120.570 -0.087 0.000 2.127 249 I HA -0.308 3.863 4.170 0.002 0.000 0.241 249 I C 2.483 178.591 176.117 -0.014 0.000 1.075 249 I CA 1.515 62.788 61.300 -0.046 0.000 1.334 249 I CB -0.502 37.468 38.000 -0.050 0.000 1.040 249 I HN 0.319 nan 8.210 nan 0.000 0.405 250 L N 0.334 121.517 121.223 -0.066 0.000 2.013 250 L HA -0.254 4.087 4.340 0.002 0.000 0.212 250 L C 2.534 179.518 176.870 0.189 0.000 1.073 250 L CA 1.632 56.505 54.840 0.056 0.000 0.753 250 L CB -0.662 41.315 42.059 -0.136 0.000 0.890 250 L HN 0.271 nan 8.230 nan 0.000 0.432 251 E N -0.668 119.573 120.200 0.067 0.000 2.110 251 E HA -0.190 4.162 4.350 0.002 0.000 0.193 251 E C 2.121 178.749 176.600 0.047 0.000 0.988 251 E CA 1.744 58.180 56.400 0.060 0.000 0.804 251 E CB -0.096 29.616 29.700 0.020 0.000 0.745 251 E HN 0.447 nan 8.360 nan 0.000 0.458 252 T N 1.187 115.763 114.554 0.036 0.000 2.746 252 T HA -0.105 4.246 4.350 0.002 0.000 0.267 252 T C 1.456 176.178 174.700 0.037 0.000 1.039 252 T CA 0.628 62.744 62.100 0.026 0.000 1.142 252 T CB -0.051 68.827 68.868 0.018 0.000 0.866 252 T HN -0.000 nan 8.240 nan 0.000 0.444 253 L N 1.125 122.399 121.223 0.086 0.000 2.633 253 L HA 0.069 4.410 4.340 0.002 0.000 0.235 253 L C 0.678 177.526 176.870 -0.036 0.000 1.163 253 L CA 1.186 56.088 54.840 0.103 0.000 0.859 253 L CB -1.012 41.220 42.059 0.287 0.000 0.973 253 L HN 0.247 nan 8.230 nan 0.000 0.451 254 D N -2.806 117.571 120.400 -0.038 0.000 3.026 254 D HA -0.192 4.450 4.640 0.002 0.000 0.205 254 D C -0.051 176.110 176.300 -0.231 0.000 1.028 254 D CA 0.398 54.312 54.000 -0.143 0.000 0.991 254 D CB -1.400 39.272 40.800 -0.215 0.000 1.067 254 D HN 0.144 nan 8.370 nan 0.000 0.439 255 F N 1.489 121.450 119.950 0.018 0.000 2.427 255 F HA 0.264 4.792 4.527 0.002 0.000 0.352 255 F C 1.376 177.181 175.800 0.008 0.000 1.100 255 F CA -0.164 57.850 58.000 0.024 0.000 1.191 255 F CB 0.721 39.740 39.000 0.032 0.000 1.128 255 F HN -0.323 nan 8.300 nan 0.000 0.533 256 K N 2.777 123.277 120.400 0.166 0.000 2.322 256 K HA 0.486 4.808 4.320 0.002 0.000 0.283 256 K C -1.319 175.360 176.600 0.132 0.000 1.042 256 K CA -0.289 56.064 56.287 0.110 0.000 0.958 256 K CB 0.665 33.204 32.500 0.064 0.000 0.984 256 K HN 0.493 nan 8.250 nan 0.000 0.473 257 V N 3.862 123.836 119.914 0.101 0.000 2.443 257 V HA 0.318 4.439 4.120 0.002 0.000 0.293 257 V C -0.534 175.638 176.094 0.130 0.000 1.021 257 V CA -0.741 61.618 62.300 0.099 0.000 0.848 257 V CB 1.304 33.143 31.823 0.026 0.000 0.998 257 V HN 0.846 nan 8.190 nan 0.000 0.424 261 G N 1.466 110.056 108.800 -0.350 0.000 2.706 261 G HA2 0.853 4.814 3.960 0.002 0.000 0.297 261 G HA3 0.853 4.814 3.960 0.002 0.000 0.297 261 G C -1.584 172.851 174.900 -0.775 0.000 1.403 261 G CA -0.286 44.643 45.100 -0.285 0.000 0.954 261 G HN 0.764 nan 8.290 nan 0.000 0.500 262 A N 0.743 123.244 122.820 -0.532 0.000 2.500 262 A HA 0.855 5.176 4.320 0.002 0.000 0.291 262 A C -0.924 176.660 177.584 -0.001 0.000 1.048 262 A CA -0.606 51.130 52.037 -0.503 0.000 0.791 262 A CB 0.232 18.893 19.000 -0.564 0.000 1.309 262 A HN 2.003 nan 8.150 nan 0.000 0.397 263 F N 0.419 120.356 119.950 -0.020 0.000 3.306 263 F HA 0.707 5.235 4.527 0.001 0.000 0.326 263 F C -0.552 175.265 175.800 0.028 0.000 1.169 263 F CA -1.165 56.860 58.000 0.042 0.000 0.883 263 F CB 0.716 39.744 39.000 0.047 0.000 1.505 263 F HN 0.444 nan 8.300 nan 0.000 0.504 264 N N 0.000 118.925 118.700 0.375 0.000 1.763 264 N HA 0.000 4.741 4.740 0.002 0.000 0.220 264 N CA 0.000 53.187 53.050 0.229 0.000 0.885 264 N CB 0.000 38.575 38.487 0.146 0.000 1.341 264 N HN 0.000 nan 8.380 nan 0.000 0.667